Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93778/Gau-114267.inp" -scrdir="/scratch/webmo-1704971/93778/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 114268. 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 26-Jan-2024 ****************************************** -------------------------------------------- #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; ------------------------------------------------------ C15H15O2N E-imine o-vanilin p-toluidine conformer 1 C1 ------------------------------------------------------ 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 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 N 11 B11 7 A10 8 D9 0 C 12 B12 11 A11 7 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 15 A19 14 D18 0 H 21 B21 16 A20 15 D19 0 H 21 B22 16 A21 15 D20 0 H 21 B23 16 A22 15 D21 0 H 15 B24 14 A23 13 D22 0 H 14 B25 13 A24 18 D23 0 H 11 B26 7 A25 8 D24 0 H 6 B27 7 A26 8 D25 0 H 5 B28 6 A27 7 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41629 B2 1.36284 B3 1.3914 B4 1.40772 B5 1.38017 B6 1.41475 B7 1.41983 B8 1.33935 B9 1.00029 B10 1.45002 B11 1.29459 B12 1.40864 B13 1.41237 B14 1.38959 B15 1.40868 B16 1.40235 B17 1.39308 B18 1.08861 B19 1.09034 B20 1.51029 B21 1.09482 B22 1.09618 B23 1.09977 B24 1.09178 B25 1.09114 B26 1.09856 B27 1.0877 B28 1.08598 B29 1.08419 B30 1.09169 B31 1.09899 B32 1.09919 A1 117.87187 A2 125.38241 A3 120.84842 A4 119.96244 A5 120.56033 A6 119.74534 A7 118.04086 A8 106.43405 A9 120.97781 A10 122.40098 A11 123.49655 A12 125.45612 A13 120.30691 A14 121.579 A15 117.83676 A16 121.04998 A17 120.46376 A18 119.67358 A19 120.74859 A20 111.36295 A21 111.53295 A22 111.3545 A23 118.91314 A24 121.03161 A25 115.41376 A26 118.81366 A27 120.60122 A28 119.97056 A29 105.84456 A30 111.71386 A31 111.62352 D1 0.49846 D2 -179.75152 D3 0.00638 D4 -0.2408 D5 0.44193 D6 179.72235 D7 -179.87445 D8 -179.15442 D9 -1.70688 D10 -179.61275 D11 8.56845 D12 179.66154 D13 -0.4075 D14 -0.00836 D15 -0.03742 D16 -179.80687 D17 -179.61234 D18 179.5175 D19 173.34852 D20 -66.22375 D21 53.17247 D22 -179.78832 D23 -178.18994 D24 178.08316 D25 179.97031 D26 179.88799 D27 -179.76435 D28 179.57103 D29 -61.45784 D30 60.92404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4163 estimate D2E/DX2 ! ! R2 R(1,31) 1.0917 estimate D2E/DX2 ! ! R3 R(1,32) 1.099 estimate D2E/DX2 ! ! R4 R(1,33) 1.0992 estimate D2E/DX2 ! ! R5 R(2,3) 1.3628 estimate D2E/DX2 ! ! R6 R(3,4) 1.3914 estimate D2E/DX2 ! ! R7 R(3,8) 1.4198 estimate D2E/DX2 ! ! R8 R(4,5) 1.4077 estimate D2E/DX2 ! ! R9 R(4,30) 1.0842 estimate D2E/DX2 ! ! R10 R(5,6) 1.3802 estimate D2E/DX2 ! ! R11 R(5,29) 1.086 estimate D2E/DX2 ! ! R12 R(6,7) 1.4148 estimate D2E/DX2 ! ! R13 R(6,28) 1.0877 estimate D2E/DX2 ! ! R14 R(7,8) 1.4172 estimate D2E/DX2 ! ! R15 R(7,11) 1.45 estimate D2E/DX2 ! ! R16 R(8,9) 1.3393 estimate D2E/DX2 ! ! R17 R(9,10) 1.0003 estimate D2E/DX2 ! ! R18 R(11,12) 1.2946 estimate D2E/DX2 ! ! R19 R(11,27) 1.0986 estimate D2E/DX2 ! ! R20 R(12,13) 1.4086 estimate D2E/DX2 ! ! R21 R(13,14) 1.4124 estimate D2E/DX2 ! ! R22 R(13,18) 1.4059 estimate D2E/DX2 ! ! R23 R(14,15) 1.3896 estimate D2E/DX2 ! ! R24 R(14,26) 1.0911 estimate D2E/DX2 ! ! R25 R(15,16) 1.4087 estimate D2E/DX2 ! ! R26 R(15,25) 1.0918 estimate D2E/DX2 ! ! R27 R(16,17) 1.4024 estimate D2E/DX2 ! ! R28 R(16,21) 1.5103 estimate D2E/DX2 ! ! R29 R(17,18) 1.3931 estimate D2E/DX2 ! ! R30 R(17,20) 1.0903 estimate D2E/DX2 ! ! R31 R(18,19) 1.0886 estimate D2E/DX2 ! ! R32 R(21,22) 1.0948 estimate D2E/DX2 ! ! R33 R(21,23) 1.0962 estimate D2E/DX2 ! ! R34 R(21,24) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,31) 105.8446 estimate D2E/DX2 ! ! A2 A(2,1,32) 111.7139 estimate D2E/DX2 ! ! A3 A(2,1,33) 111.6235 estimate D2E/DX2 ! ! A4 A(31,1,32) 109.3835 estimate D2E/DX2 ! ! A5 A(31,1,33) 109.1552 estimate D2E/DX2 ! ! A6 A(32,1,33) 109.0386 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.8719 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.3824 estimate D2E/DX2 ! ! A9 A(2,3,8) 114.872 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.7453 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.8484 estimate D2E/DX2 ! ! A12 A(3,4,30) 119.9706 estimate D2E/DX2 ! ! A13 A(5,4,30) 119.1807 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.9624 estimate D2E/DX2 ! ! A15 A(4,5,29) 119.4362 estimate D2E/DX2 ! ! A16 A(6,5,29) 120.6012 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.5603 estimate D2E/DX2 ! ! A18 A(5,6,28) 120.626 estimate D2E/DX2 ! ! A19 A(7,6,28) 118.8137 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.6437 estimate D2E/DX2 ! ! A21 A(6,7,11) 119.3771 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.9778 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.2368 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.0409 estimate D2E/DX2 ! ! A25 A(7,8,9) 122.7212 estimate D2E/DX2 ! ! A26 A(8,9,10) 106.434 estimate D2E/DX2 ! ! A27 A(7,11,12) 122.401 estimate D2E/DX2 ! ! A28 A(7,11,27) 115.4138 estimate D2E/DX2 ! ! A29 A(12,11,27) 122.1849 estimate D2E/DX2 ! ! A30 A(11,12,13) 123.4966 estimate D2E/DX2 ! ! A31 A(12,13,14) 125.4561 estimate D2E/DX2 ! ! A32 A(12,13,18) 116.2935 estimate D2E/DX2 ! ! A33 A(14,13,18) 118.2405 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.3069 estimate D2E/DX2 ! ! A35 A(13,14,26) 121.0316 estimate D2E/DX2 ! ! A36 A(15,14,26) 118.6547 estimate D2E/DX2 ! ! A37 A(14,15,16) 121.579 estimate D2E/DX2 ! ! A38 A(14,15,25) 118.9131 estimate D2E/DX2 ! ! A39 A(16,15,25) 119.505 estimate D2E/DX2 ! ! A40 A(15,16,17) 117.8368 estimate D2E/DX2 ! ! A41 A(15,16,21) 120.7486 estimate D2E/DX2 ! ! A42 A(17,16,21) 121.4129 estimate D2E/DX2 ! ! A43 A(16,17,18) 121.05 estimate D2E/DX2 ! ! A44 A(16,17,20) 119.6736 estimate D2E/DX2 ! ! A45 A(18,17,20) 119.2751 estimate D2E/DX2 ! ! A46 A(13,18,17) 120.9809 estimate D2E/DX2 ! ! A47 A(13,18,19) 118.5546 estimate D2E/DX2 ! ! A48 A(17,18,19) 120.4638 estimate D2E/DX2 ! ! A49 A(16,21,22) 111.363 estimate D2E/DX2 ! ! A50 A(16,21,23) 111.5329 estimate D2E/DX2 ! ! A51 A(16,21,24) 111.3545 estimate D2E/DX2 ! ! A52 A(22,21,23) 107.7602 estimate D2E/DX2 ! ! A53 A(22,21,24) 107.6581 estimate D2E/DX2 ! ! A54 A(23,21,24) 106.9532 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 179.571 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -61.4578 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 60.924 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.4985 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.6867 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.7515 estimate D2E/DX2 ! ! D7 D(2,3,4,30) 0.0422 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.4419 estimate D2E/DX2 ! ! D9 D(8,3,4,30) -179.7643 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.524 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.1038 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.6499 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.7223 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0064 estimate D2E/DX2 ! ! D15 D(3,4,5,29) 179.8791 estimate D2E/DX2 ! ! D16 D(30,4,5,6) -179.7889 estimate D2E/DX2 ! ! D17 D(30,4,5,29) 0.0838 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.2408 estimate D2E/DX2 ! ! D19 D(4,5,6,28) 179.8136 estimate D2E/DX2 ! ! D20 D(29,5,6,7) 179.888 estimate D2E/DX2 ! ! D21 D(29,5,6,28) -0.0576 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0237 estimate D2E/DX2 ! ! D23 D(5,6,7,11) 179.6051 estimate D2E/DX2 ! ! D24 D(28,6,7,8) 179.9703 estimate D2E/DX2 ! ! D25 D(28,6,7,11) -0.4483 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.4201 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -179.9704 estimate D2E/DX2 ! ! D28 D(11,7,8,3) -179.1544 estimate D2E/DX2 ! ! D29 D(11,7,8,9) 0.4551 estimate D2E/DX2 ! ! D30 D(6,7,11,12) 178.7174 estimate D2E/DX2 ! ! D31 D(6,7,11,27) -1.4925 estimate D2E/DX2 ! ! D32 D(8,7,11,12) -1.7069 estimate D2E/DX2 ! ! D33 D(8,7,11,27) 178.0832 estimate D2E/DX2 ! ! D34 D(3,8,9,10) -179.8745 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 0.5116 estimate D2E/DX2 ! ! D36 D(7,11,12,13) -179.6127 estimate D2E/DX2 ! ! D37 D(27,11,12,13) 0.6113 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 8.5685 estimate D2E/DX2 ! ! D39 D(11,12,13,18) -172.5977 estimate D2E/DX2 ! ! D40 D(12,13,14,15) 179.6615 estimate D2E/DX2 ! ! D41 D(12,13,14,26) 0.6233 estimate D2E/DX2 ! ! D42 D(18,13,14,15) 0.8483 estimate D2E/DX2 ! ! D43 D(18,13,14,26) -178.1899 estimate D2E/DX2 ! ! D44 D(12,13,18,17) -179.8215 estimate D2E/DX2 ! ! D45 D(12,13,18,19) 0.4842 estimate D2E/DX2 ! ! D46 D(14,13,18,17) -0.8998 estimate D2E/DX2 ! ! D47 D(14,13,18,19) 179.406 estimate D2E/DX2 ! ! D48 D(13,14,15,16) -0.4075 estimate D2E/DX2 ! ! D49 D(13,14,15,25) -179.7883 estimate D2E/DX2 ! ! D50 D(26,14,15,16) 178.6534 estimate D2E/DX2 ! ! D51 D(26,14,15,25) -0.7274 estimate D2E/DX2 ! ! D52 D(14,15,16,17) -0.0084 estimate D2E/DX2 ! ! D53 D(14,15,16,21) 179.5175 estimate D2E/DX2 ! ! D54 D(25,15,16,17) 179.3689 estimate D2E/DX2 ! ! D55 D(25,15,16,21) -1.1053 estimate D2E/DX2 ! ! D56 D(15,16,17,18) -0.0374 estimate D2E/DX2 ! ! D57 D(15,16,17,20) -179.6123 estimate D2E/DX2 ! ! D58 D(21,16,17,18) -179.56 estimate D2E/DX2 ! ! D59 D(21,16,17,20) 0.8651 estimate D2E/DX2 ! ! D60 D(15,16,21,22) 173.3485 estimate D2E/DX2 ! ! D61 D(15,16,21,23) -66.2238 estimate D2E/DX2 ! ! D62 D(15,16,21,24) 53.1725 estimate D2E/DX2 ! ! D63 D(17,16,21,22) -7.1428 estimate D2E/DX2 ! ! D64 D(17,16,21,23) 113.285 estimate D2E/DX2 ! ! D65 D(17,16,21,24) -127.3188 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.5047 estimate D2E/DX2 ! ! D67 D(16,17,18,19) -179.8069 estimate D2E/DX2 ! ! D68 D(20,17,18,13) -179.9187 estimate D2E/DX2 ! ! D69 D(20,17,18,19) -0.2303 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= 167 maximum allowed number of steps= 198. 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 1.416287 3 6 0 1.204743 0.000000 2.053408 4 6 0 2.447261 0.009869 1.427271 5 6 0 3.635778 0.003660 2.181632 6 6 0 3.576976 -0.012542 3.560450 7 6 0 2.329201 -0.017909 4.227202 8 6 0 1.130446 -0.007044 3.471276 9 8 0 -0.083006 -0.010745 4.038173 10 1 0 0.066697 -0.013406 5.027198 11 6 0 2.297319 -0.043710 5.676643 12 7 0 1.189703 -0.025403 6.346578 13 6 0 1.132025 -0.041772 7.753937 14 6 0 2.238955 0.092011 8.620890 15 6 0 2.057781 0.067427 9.998404 16 6 0 0.779703 -0.081229 10.571814 17 6 0 -0.316259 -0.204841 9.705683 18 6 0 -0.145898 -0.180527 8.323275 19 1 0 -1.003810 -0.274155 7.659725 20 1 0 -1.319865 -0.315010 10.117362 21 6 0 0.605601 -0.116334 12.071626 22 1 0 -0.453163 -0.118589 12.350271 23 1 0 1.068534 -1.008211 12.509637 24 1 0 1.074536 0.756020 12.549746 25 1 0 2.928940 0.176331 10.647413 26 1 0 3.247336 0.231787 8.228187 27 1 0 3.278486 -0.083558 6.169156 28 1 0 4.488492 -0.020524 4.153878 29 1 0 4.593223 0.009615 1.669163 30 1 0 2.508232 0.019134 0.344834 31 1 0 -1.050184 -0.007863 -0.298063 32 1 0 0.487845 0.896924 -0.406596 33 1 0 0.496578 -0.893056 -0.405057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416287 0.000000 3 C 2.380733 1.362838 0.000000 4 C 2.833071 2.447306 1.391401 0.000000 5 C 4.240096 3.715461 2.434418 1.407719 0.000000 6 C 5.046952 4.170414 2.810485 2.413961 1.380166 7 C 4.826462 3.650581 2.447470 2.802556 2.427337 8 C 3.650714 2.345408 1.419831 2.431510 2.817798 9 O 4.039041 2.623222 2.365947 3.635861 4.156478 10 H 5.027658 3.611552 3.184141 4.315912 4.564634 11 C 6.124040 4.840478 3.784636 4.252354 3.742836 12 N 6.457174 5.071865 4.293272 5.077625 4.830208 13 C 7.836247 6.438093 5.701146 6.462137 6.109127 14 C 8.907364 7.545044 6.649051 7.197103 6.589610 15 C 10.208188 8.825630 7.990944 8.580170 7.974714 16 C 10.600838 9.189026 8.529390 9.295789 8.863381 17 C 9.712994 8.297955 7.804660 8.730134 8.501377 18 C 8.326511 6.910888 6.416234 7.369912 7.214900 19 H 7.730083 6.329559 6.031887 7.129800 7.184181 20 H 10.207952 8.806247 8.455781 9.477049 9.361397 21 C 12.087367 10.673169 10.036792 10.803237 10.344484 22 H 12.359151 10.944014 10.430154 11.302251 10.960639 23 H 12.595605 11.190204 10.505606 11.214107 10.690290 24 H 12.618333 11.210714 10.524336 11.231677 10.706250 25 H 11.044328 9.686251 8.767033 9.234215 8.496992 26 H 8.848841 7.549894 6.507981 6.851410 6.063312 27 H 6.986697 5.774532 4.609422 4.815094 4.004449 28 H 6.115692 5.257508 3.898128 3.406161 2.148827 29 H 4.887115 4.600188 3.410210 2.159551 1.085983 30 H 2.531897 2.727564 2.149111 1.084193 2.155326 31 H 1.091691 2.010458 3.257939 3.899899 5.301628 32 H 1.098993 2.089346 2.714781 2.826526 4.172090 33 H 1.099185 2.088404 2.709815 2.824512 4.165290 6 7 8 9 10 6 C 0.000000 7 C 1.414754 0.000000 8 C 2.448161 1.417236 0.000000 9 O 3.691029 2.419613 1.339348 0.000000 10 H 3.804394 2.399779 1.884807 1.000294 0.000000 11 C 2.473210 1.450021 2.495312 2.889917 2.323440 12 N 3.669026 2.406298 2.875972 2.636046 1.732643 13 C 4.854274 3.724468 4.282802 3.909497 2.927599 14 C 5.235388 4.395989 5.268503 5.138420 4.200529 15 C 6.615255 5.778211 6.593095 6.333517 5.355730 16 C 7.549084 6.531390 7.109582 6.590728 5.590683 17 C 7.277235 6.086637 6.403117 5.675627 4.698034 18 C 6.047522 4.788568 5.020065 4.288926 3.307152 19 H 6.152731 4.791330 4.708450 3.746052 2.853800 20 H 8.189239 6.935268 7.090086 6.211194 5.284249 21 C 9.015540 8.032153 8.617043 8.063603 7.065761 22 H 9.670275 8.586963 9.019801 8.321035 7.342256 23 H 9.347277 8.436155 9.093851 8.607362 7.614473 24 H 9.362710 8.452094 9.110654 8.624077 7.628663 25 H 7.119035 6.451087 7.400348 7.265595 6.309933 26 H 4.685737 4.112566 5.212146 5.357818 4.519172 27 H 2.626687 2.162553 3.449418 3.980706 3.409484 28 H 1.087695 2.160537 3.426747 4.572973 4.507218 29 H 2.147141 3.416155 3.903679 5.242112 5.636166 30 H 3.388718 3.886671 3.416668 4.511780 5.280785 31 H 6.024845 5.647864 4.354660 4.442790 5.441126 32 H 5.109532 5.069477 4.033359 4.572276 5.525594 33 H 5.097980 5.057886 4.026507 4.566911 5.519780 11 12 13 14 15 11 C 0.000000 12 N 1.294590 0.000000 13 C 2.381820 1.408635 0.000000 14 C 2.947951 2.507431 1.412373 0.000000 15 C 4.329821 3.754732 2.430346 1.389595 0.000000 16 C 5.125159 4.245448 2.840091 2.442444 1.408681 17 C 4.805196 3.685607 2.435863 2.791776 2.407463 18 C 3.604538 2.390654 1.405876 2.418755 2.779162 19 H 3.857871 2.568604 2.150504 3.401976 3.867743 20 H 5.733900 4.538790 3.416460 3.882048 3.401309 21 C 6.615360 5.755486 4.350301 3.823458 2.537882 22 H 7.218592 6.225112 4.862613 4.604360 3.445391 23 H 7.009278 6.242106 4.853320 4.207461 2.905494 24 H 7.026686 6.253254 4.862053 4.151228 2.819624 25 H 5.015567 4.643578 3.413015 2.142425 1.091783 26 H 2.736568 2.800081 2.185014 1.091139 2.139094 27 H 1.098565 2.097112 2.668440 2.668792 4.021947 28 H 2.668443 3.961057 4.922068 5.002727 6.330449 29 H 4.618865 5.784755 7.000500 7.340019 8.706783 30 H 5.336350 6.145034 7.536078 8.280757 9.664195 31 H 6.848662 7.012036 8.342535 9.506636 10.755573 32 H 6.415980 6.851909 8.239565 9.230914 10.555415 33 H 6.399307 6.842355 8.227859 9.245212 10.563706 16 17 18 19 20 16 C 0.000000 17 C 1.402353 0.000000 18 C 2.433623 1.393077 0.000000 19 H 3.420292 2.159508 1.088612 0.000000 20 H 2.160872 1.090341 2.148262 2.478212 0.000000 21 C 1.510292 2.540737 3.823481 4.698934 2.750644 22 H 2.164316 2.649534 4.039176 4.725318 2.403256 23 H 2.167459 3.228809 4.436837 5.324950 3.450791 24 H 2.167979 3.308514 4.497737 5.412309 3.577256 25 H 2.165935 3.400509 3.870865 4.959409 4.309840 26 H 3.417569 3.882376 3.419515 4.318722 4.972655 27 H 5.062343 5.044197 4.046732 4.538302 6.065207 28 H 7.412739 7.344531 6.235948 6.520788 8.329879 29 H 9.685472 9.419907 8.171452 8.203300 10.317076 30 H 10.372512 9.780256 8.410696 8.119612 10.500871 31 H 11.023070 10.032566 8.670353 7.962377 10.423441 32 H 11.025763 10.203855 8.818911 8.286254 10.746641 33 H 11.010491 10.166681 8.780903 8.226476 10.693685 21 22 23 24 25 21 C 0.000000 22 H 1.094819 0.000000 23 H 1.096177 1.769854 0.000000 24 H 1.099773 1.771609 1.764697 0.000000 25 H 2.740792 3.798068 2.886543 2.719141 0.000000 26 H 4.676748 5.550498 4.961409 4.865362 2.440718 27 H 6.479548 7.220292 6.777947 6.802516 4.499390 28 H 8.819113 9.571334 9.082420 9.096632 6.681089 29 H 11.141285 11.813912 11.444443 11.459728 9.132721 30 H 11.880910 12.366057 12.292705 12.310905 10.312364 31 H 12.480488 12.662900 13.020247 13.044698 11.647780 32 H 12.519848 12.831774 13.068887 12.970384 11.343250 33 H 12.501312 12.814062 12.927865 13.072123 11.367368 26 27 28 29 30 26 H 0.000000 27 H 2.083272 0.000000 28 H 4.266630 2.351475 0.000000 29 H 6.699371 4.689046 2.487104 0.000000 30 H 7.920780 5.875931 4.293230 2.470046 0.000000 31 H 9.551075 7.782546 7.106114 5.976480 3.616126 32 H 9.089372 7.210377 6.135537 4.685106 2.327472 33 H 9.130435 7.184328 6.122138 4.679712 2.332633 31 32 33 31 H 0.000000 32 H 1.787722 0.000000 33 H 1.785353 1.790002 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.508384 -1.627556 -0.031553 2 8 0 4.094676 -1.542724 -0.041512 3 6 0 3.530591 -0.302507 -0.009896 4 6 0 4.229806 0.900026 0.021872 5 6 0 3.547672 2.130893 0.058384 6 6 0 2.167713 2.154332 0.063121 7 6 0 1.427683 0.949119 0.026410 8 6 0 2.110809 -0.291919 -0.015051 9 8 0 1.472515 -1.468818 -0.051696 10 1 0 0.494198 -1.260287 -0.051506 11 6 0 -0.021249 1.003365 0.041052 12 7 0 -0.755886 -0.061113 -0.015144 13 6 0 -2.164268 -0.034848 -0.010407 14 6 0 -2.962423 1.125485 -0.117058 15 6 0 -4.348456 1.026500 -0.107600 16 6 0 -4.998383 -0.218765 -0.001341 17 6 0 -4.200305 -1.367805 0.095465 18 6 0 -2.810036 -1.279910 0.085989 19 1 0 -2.199703 -2.178413 0.158533 20 1 0 -4.672082 -2.347762 0.172617 21 6 0 -6.506163 -0.303678 0.017984 22 1 0 -6.847488 -1.343456 -0.013444 23 1 0 -6.923615 0.158158 0.920229 24 1 0 -6.947749 0.218573 -0.843269 25 1 0 -4.943349 1.937801 -0.194915 26 1 0 -2.509042 2.112216 -0.223793 27 1 0 -0.454679 2.010668 0.106815 28 1 0 1.629677 3.099123 0.094237 29 1 0 4.116383 3.055681 0.084722 30 1 0 5.313992 0.896299 0.022050 31 1 0 5.743180 -2.693481 -0.053064 32 1 0 5.951249 -1.138705 -0.910576 33 1 0 5.934462 -1.182682 0.878807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258762 0.1586081 0.1419866 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.2107257586 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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) = -785.817029831 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17306 -19.15462 -14.34272 -10.25019 -10.24277 Alpha occ. eigenvalues -- -10.24215 -10.23777 -10.22397 -10.20032 -10.19526 Alpha occ. eigenvalues -- -10.19445 -10.19213 -10.19126 -10.18974 -10.18907 Alpha occ. eigenvalues -- -10.18885 -10.18656 -10.18465 -1.06543 -1.03998 Alpha occ. eigenvalues -- -0.93564 -0.85354 -0.84344 -0.77936 -0.75420 Alpha occ. eigenvalues -- -0.74701 -0.74359 -0.69524 -0.68951 -0.64399 Alpha occ. eigenvalues -- -0.61587 -0.59791 -0.58905 -0.57370 -0.53668 Alpha occ. eigenvalues -- -0.52318 -0.50642 -0.48073 -0.47244 -0.46591 Alpha occ. eigenvalues -- -0.45986 -0.45567 -0.44330 -0.42568 -0.42178 Alpha occ. eigenvalues -- -0.42161 -0.41728 -0.41263 -0.39434 -0.38749 Alpha occ. eigenvalues -- -0.38472 -0.37304 -0.35626 -0.35259 -0.34097 Alpha occ. eigenvalues -- -0.33900 -0.33371 -0.32534 -0.31154 -0.26643 Alpha occ. eigenvalues -- -0.25463 -0.25266 -0.21433 -0.19795 Alpha virt. eigenvalues -- -0.06036 -0.00264 0.01574 0.01910 0.06207 Alpha virt. eigenvalues -- 0.08986 0.09290 0.10332 0.10971 0.12221 Alpha virt. eigenvalues -- 0.12919 0.14902 0.14963 0.15380 0.15788 Alpha virt. eigenvalues -- 0.16788 0.16848 0.17927 0.18668 0.18831 Alpha virt. eigenvalues -- 0.19713 0.20084 0.22429 0.22992 0.23346 Alpha virt. eigenvalues -- 0.25462 0.27095 0.30590 0.31116 0.32326 Alpha virt. eigenvalues -- 0.33385 0.34187 0.34754 0.36374 0.38548 Alpha virt. eigenvalues -- 0.40571 0.43652 0.47673 0.49989 0.50372 Alpha virt. eigenvalues -- 0.51378 0.51552 0.51746 0.52661 0.53267 Alpha virt. eigenvalues -- 0.53774 0.55062 0.55347 0.55623 0.57210 Alpha virt. eigenvalues -- 0.57652 0.57741 0.58775 0.59540 0.59805 Alpha virt. eigenvalues -- 0.60519 0.60604 0.60740 0.61390 0.62227 Alpha virt. eigenvalues -- 0.62807 0.63175 0.65007 0.66334 0.66966 Alpha virt. eigenvalues -- 0.68034 0.68259 0.69673 0.70704 0.71185 Alpha virt. eigenvalues -- 0.73486 0.74262 0.74928 0.78115 0.78740 Alpha virt. eigenvalues -- 0.80614 0.82190 0.82857 0.83870 0.84447 Alpha virt. eigenvalues -- 0.84962 0.85356 0.86130 0.87073 0.87609 Alpha virt. eigenvalues -- 0.88448 0.88941 0.90142 0.91080 0.91891 Alpha virt. eigenvalues -- 0.92391 0.93727 0.95415 0.97018 0.98321 Alpha virt. eigenvalues -- 0.98604 1.00264 1.01546 1.02946 1.03920 Alpha virt. eigenvalues -- 1.05303 1.06713 1.08442 1.08872 1.11052 Alpha virt. eigenvalues -- 1.11874 1.13831 1.16253 1.18373 1.19482 Alpha virt. eigenvalues -- 1.20523 1.21238 1.23426 1.25137 1.26173 Alpha virt. eigenvalues -- 1.29277 1.30960 1.31738 1.32409 1.34778 Alpha virt. eigenvalues -- 1.36575 1.37188 1.39277 1.41398 1.41843 Alpha virt. eigenvalues -- 1.42798 1.45367 1.46516 1.46979 1.47356 Alpha virt. eigenvalues -- 1.47823 1.50033 1.51306 1.52420 1.53259 Alpha virt. eigenvalues -- 1.55641 1.57657 1.67152 1.68972 1.74874 Alpha virt. eigenvalues -- 1.75648 1.76230 1.77915 1.79267 1.80469 Alpha virt. eigenvalues -- 1.81409 1.82412 1.82485 1.84776 1.85108 Alpha virt. eigenvalues -- 1.87403 1.90017 1.90759 1.91645 1.92149 Alpha virt. eigenvalues -- 1.93351 1.94934 1.97326 1.97813 1.98300 Alpha virt. eigenvalues -- 1.99885 2.03019 2.04419 2.05406 2.06804 Alpha virt. eigenvalues -- 2.10259 2.11266 2.12735 2.13386 2.13964 Alpha virt. eigenvalues -- 2.15930 2.17582 2.20832 2.23425 2.23698 Alpha virt. eigenvalues -- 2.24829 2.28117 2.29247 2.29672 2.30985 Alpha virt. eigenvalues -- 2.31354 2.32260 2.33428 2.34146 2.36608 Alpha virt. eigenvalues -- 2.37290 2.38402 2.41895 2.47142 2.48182 Alpha virt. eigenvalues -- 2.51930 2.53353 2.56335 2.57225 2.60913 Alpha virt. eigenvalues -- 2.61429 2.61676 2.65713 2.65755 2.68175 Alpha virt. eigenvalues -- 2.69556 2.70919 2.74515 2.76637 2.80284 Alpha virt. eigenvalues -- 2.82770 2.84387 2.85118 2.89986 2.91314 Alpha virt. eigenvalues -- 2.96345 2.96921 3.04340 3.11852 3.23663 Alpha virt. eigenvalues -- 3.29900 3.41983 3.45653 3.97596 4.08366 Alpha virt. eigenvalues -- 4.08819 4.09986 4.11530 4.14573 4.14966 Alpha virt. eigenvalues -- 4.20677 4.22638 4.25280 4.29022 4.32959 Alpha virt. eigenvalues -- 4.35142 4.42279 4.46737 4.59763 4.73728 Alpha virt. eigenvalues -- 5.00999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891088 0.250823 -0.043129 -0.007234 0.000256 -0.000000 2 O 0.250823 8.188840 0.282345 -0.068585 0.003326 0.000287 3 C -0.043129 0.282345 4.676999 0.503287 -0.001995 -0.038879 4 C -0.007234 -0.068585 0.503287 5.096981 0.490337 -0.042049 5 C 0.000256 0.003326 -0.001995 0.490337 4.880245 0.540600 6 C -0.000000 0.000287 -0.038879 -0.042049 0.540600 5.011101 7 C -0.000117 0.003098 -0.058930 -0.028931 -0.013437 0.484977 8 C 0.005697 -0.053497 0.432430 -0.077115 -0.037549 -0.029328 9 O -0.000045 -0.000414 -0.064103 0.003719 -0.000042 0.004372 10 H 0.000006 0.000028 0.003573 -0.000198 0.000014 0.000095 11 C 0.000002 -0.000056 0.006437 0.000689 0.006113 -0.051030 12 N -0.000000 0.000000 -0.000097 -0.000002 -0.000146 0.004570 13 C -0.000000 -0.000000 0.000010 0.000000 0.000002 -0.000082 14 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000003 19 H -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 27 H -0.000000 0.000000 -0.000263 0.000027 0.000222 -0.005750 28 H -0.000000 0.000002 0.000258 0.005229 -0.041287 0.353549 29 H -0.000009 -0.000045 0.003092 -0.039004 0.358347 -0.036818 30 H 0.006566 -0.007845 -0.046344 0.353675 -0.038279 0.004853 31 H 0.387608 -0.033899 0.003390 0.000077 -0.000002 0.000000 32 H 0.361526 -0.035343 -0.005689 0.006013 -0.000084 -0.000009 33 H 0.361396 -0.035407 -0.005651 0.006145 -0.000089 -0.000011 7 8 9 10 11 12 1 C -0.000117 0.005697 -0.000045 0.000006 0.000002 -0.000000 2 O 0.003098 -0.053497 -0.000414 0.000028 -0.000056 0.000000 3 C -0.058930 0.432430 -0.064103 0.003573 0.006437 -0.000097 4 C -0.028931 -0.077115 0.003719 -0.000198 0.000689 -0.000002 5 C -0.013437 -0.037549 -0.000042 0.000014 0.006113 -0.000146 6 C 0.484977 -0.029328 0.004372 0.000095 -0.051030 0.004570 7 C 4.913114 0.440008 -0.059909 -0.014738 0.381909 -0.039701 8 C 0.440008 4.790778 0.336248 -0.021486 -0.049729 -0.005248 9 O -0.059909 0.336248 8.281324 0.197718 -0.008483 -0.047671 10 H -0.014738 -0.021486 0.197718 0.300765 -0.010151 0.102138 11 C 0.381909 -0.049729 -0.008483 -0.010151 4.935536 0.404329 12 N -0.039701 -0.005248 -0.047671 0.102138 0.404329 7.054319 13 C 0.003685 0.000874 -0.000122 -0.001446 -0.043035 0.312610 14 C 0.000725 -0.000012 -0.000038 0.000671 -0.010189 -0.064657 15 C -0.000001 -0.000000 0.000000 -0.000011 0.000384 0.005677 16 C 0.000000 0.000000 0.000000 0.000001 0.000011 0.000325 17 C 0.000003 -0.000000 -0.000001 0.000047 -0.000222 0.004959 18 C -0.000327 0.000004 0.000182 -0.001586 0.005025 -0.058639 19 H -0.000021 -0.000016 -0.000193 0.002588 -0.000004 -0.002482 20 H -0.000000 0.000000 0.000000 -0.000002 0.000002 -0.000111 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000115 26 H 0.000111 0.000002 -0.000001 -0.000006 0.001742 -0.009444 27 H -0.062302 0.004917 -0.000398 0.001807 0.337414 -0.053731 28 H -0.045751 0.004309 -0.000048 0.000004 -0.008369 0.000174 29 H 0.003440 0.000777 0.000002 0.000000 -0.000176 0.000001 30 H 0.000454 0.004100 -0.000053 0.000004 0.000001 -0.000000 31 H 0.000004 0.000118 -0.000001 -0.000000 -0.000000 0.000000 32 H -0.000000 -0.000514 -0.000005 0.000000 0.000000 -0.000000 33 H 0.000001 -0.000509 -0.000006 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 0.000010 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C -0.000082 -0.000012 -0.000000 -0.000000 -0.000000 0.000003 7 C 0.003685 0.000725 -0.000001 0.000000 0.000003 -0.000327 8 C 0.000874 -0.000012 -0.000000 0.000000 -0.000000 0.000004 9 O -0.000122 -0.000038 0.000000 0.000000 -0.000001 0.000182 10 H -0.001446 0.000671 -0.000011 0.000001 0.000047 -0.001586 11 C -0.043035 -0.010189 0.000384 0.000011 -0.000222 0.005025 12 N 0.312610 -0.064657 0.005677 0.000325 0.004959 -0.058639 13 C 4.538701 0.490135 -0.005561 -0.028304 -0.016936 0.532512 14 C 0.490135 5.062046 0.492988 -0.024693 -0.045216 -0.074902 15 C -0.005561 0.492988 4.983477 0.534703 -0.024041 -0.045759 16 C -0.028304 -0.024693 0.534703 4.617686 0.559674 -0.029012 17 C -0.016936 -0.045216 -0.024041 0.559674 4.956348 0.491591 18 C 0.532512 -0.074902 -0.045759 -0.029012 0.491591 5.022019 19 H -0.036367 0.006822 0.000355 0.003852 -0.039653 0.344387 20 H 0.003602 0.000357 0.006307 -0.041052 0.352522 -0.042143 21 C 0.000237 0.006936 -0.068606 0.352453 -0.055660 0.007487 22 H 0.000004 -0.000160 0.003552 -0.029179 -0.002582 0.000157 23 H 0.000032 -0.000068 -0.002606 -0.026549 0.000039 -0.000189 24 H 0.000030 -0.000010 -0.002732 -0.027316 0.001199 -0.000189 25 H 0.003059 -0.039956 0.354676 -0.046952 0.005606 0.000599 26 H -0.040669 0.347150 -0.040301 0.003359 0.000643 0.004825 27 H -0.011888 0.007064 -0.000365 -0.000007 0.000016 0.000078 28 H -0.000007 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 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 -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 C -0.000021 -0.000000 -0.000000 0.000000 0.000000 -0.000000 8 C -0.000016 0.000000 0.000000 -0.000000 0.000000 0.000000 9 O -0.000193 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 H 0.002588 -0.000002 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000002 -0.000000 0.000000 -0.000000 -0.000000 12 N -0.002482 -0.000111 0.000000 -0.000000 -0.000000 0.000000 13 C -0.036367 0.003602 0.000237 0.000004 0.000032 0.000030 14 C 0.006822 0.000357 0.006936 -0.000160 -0.000068 -0.000010 15 C 0.000355 0.006307 -0.068606 0.003552 -0.002606 -0.002732 16 C 0.003852 -0.041052 0.352453 -0.029179 -0.026549 -0.027316 17 C -0.039653 0.352522 -0.055660 -0.002582 0.000039 0.001199 18 C 0.344387 -0.042143 0.007487 0.000157 -0.000189 -0.000189 19 H 0.585509 -0.005649 -0.000164 -0.000009 0.000003 0.000003 20 H -0.005649 0.601802 -0.010256 0.006769 0.000158 0.000074 21 C -0.000164 -0.010256 5.215246 0.365210 0.363220 0.363321 22 H -0.000009 0.006769 0.365210 0.554354 -0.028052 -0.027325 23 H 0.000003 0.000158 0.363220 -0.028052 0.559644 -0.032910 24 H 0.000003 0.000074 0.363321 -0.027325 -0.032910 0.561596 25 H 0.000019 -0.000184 -0.007834 0.000011 0.001515 0.002615 26 H -0.000164 0.000017 -0.000175 0.000003 -0.000000 -0.000003 27 H 0.000044 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 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000009 0.006566 2 O -0.000000 0.000000 0.000000 0.000002 -0.000045 -0.007845 3 C -0.000000 -0.000000 -0.000263 0.000258 0.003092 -0.046344 4 C 0.000000 0.000000 0.000027 0.005229 -0.039004 0.353675 5 C -0.000000 -0.000000 0.000222 -0.041287 0.358347 -0.038279 6 C 0.000000 -0.000010 -0.005750 0.353549 -0.036818 0.004853 7 C -0.000000 0.000111 -0.062302 -0.045751 0.003440 0.000454 8 C 0.000000 0.000002 0.004917 0.004309 0.000777 0.004100 9 O -0.000000 -0.000001 -0.000398 -0.000048 0.000002 -0.000053 10 H 0.000000 -0.000006 0.001807 0.000004 0.000000 0.000004 11 C -0.000001 0.001742 0.337414 -0.008369 -0.000176 0.000001 12 N -0.000115 -0.009444 -0.053731 0.000174 0.000001 -0.000000 13 C 0.003059 -0.040669 -0.011888 -0.000007 -0.000000 -0.000000 14 C -0.039956 0.347150 0.007064 -0.000000 -0.000000 0.000000 15 C 0.354676 -0.040301 -0.000365 -0.000000 -0.000000 0.000000 16 C -0.046952 0.003359 -0.000007 0.000000 -0.000000 -0.000000 17 C 0.005606 0.000643 0.000016 0.000000 -0.000000 -0.000000 18 C 0.000599 0.004825 0.000078 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000164 0.000044 0.000000 0.000000 0.000000 20 H -0.000184 0.000017 0.000000 -0.000000 0.000000 -0.000000 21 C -0.007834 -0.000175 0.000000 0.000000 0.000000 -0.000000 22 H 0.000011 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.001515 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 H 0.002615 -0.000003 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.606577 -0.005507 0.000027 0.000000 0.000000 -0.000000 26 H -0.005507 0.597327 0.007914 0.000001 0.000000 -0.000000 27 H 0.000027 0.007914 0.629412 0.008440 -0.000001 -0.000000 28 H 0.000000 0.000001 0.008440 0.604119 -0.005170 -0.000189 29 H 0.000000 0.000000 -0.000001 -0.005170 0.593629 -0.005410 30 H -0.000000 -0.000000 -0.000000 -0.000189 -0.005410 0.590576 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001598 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001518 31 32 33 1 C 0.387608 0.361526 0.361396 2 O -0.033899 -0.035343 -0.035407 3 C 0.003390 -0.005689 -0.005651 4 C 0.000077 0.006013 0.006145 5 C -0.000002 -0.000084 -0.000089 6 C 0.000000 -0.000009 -0.000011 7 C 0.000004 -0.000000 0.000001 8 C 0.000118 -0.000514 -0.000509 9 O -0.000001 -0.000005 -0.000006 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 16 C 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 21 C 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000004 0.000004 30 H -0.000092 0.001598 0.001518 31 H 0.534022 -0.031661 -0.031716 32 H -0.031661 0.605660 -0.050861 33 H -0.031716 -0.050861 0.605951 Mulliken charges: 1 1 C -0.214434 2 O -0.493659 3 C 0.353259 4 C -0.203061 5 C -0.146551 6 C -0.200430 7 C 0.092635 8 C 0.254741 9 O -0.642032 10 H 0.440166 11 C 0.101851 12 N -0.607059 13 C 0.298924 14 C -0.154979 15 C -0.192135 16 C 0.180998 17 C -0.188336 18 C -0.156124 19 H 0.141144 20 H 0.127788 21 C -0.531414 22 H 0.157248 23 H 0.165762 24 H 0.161647 25 H 0.125847 26 H 0.133186 27 H 0.137325 28 H 0.124737 29 H 0.127338 30 H 0.134865 31 H 0.172151 32 H 0.149367 33 H 0.149235 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256319 2 O -0.493659 3 C 0.353259 4 C -0.068197 5 C -0.019213 6 C -0.075693 7 C 0.092635 8 C 0.254741 9 O -0.201867 11 C 0.239176 12 N -0.607059 13 C 0.298924 14 C -0.021792 15 C -0.066288 16 C 0.180998 17 C -0.060549 18 C -0.014980 21 C -0.046756 Electronic spatial extent (au): = 7302.1322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2591 Y= 1.9194 Z= 0.1048 Tot= 1.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.0691 YY= -98.6192 ZZ= -108.9864 XY= 0.3931 XZ= 0.0377 YZ= -0.4902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.1558 YY= -4.3943 ZZ= -14.7615 XY= 0.3931 XZ= 0.0377 YZ= -0.4902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.6773 YYY= -2.7124 ZZZ= -0.5609 XYY= -2.0031 XXY= -22.2374 XXZ= 0.1310 XZZ= 9.6429 YZZ= -7.9383 YYZ= 0.6312 XYZ= 2.2261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7326.1311 YYYY= -1048.8137 ZZZZ= -124.0116 XXXY= -173.3215 XXXZ= -4.9568 YYYX= -18.6596 YYYZ= -0.9765 ZZZX= -3.0728 ZZZY= 0.6054 XXYY= -1500.6540 XXZZ= -1518.8188 YYZZ= -221.8603 XXYZ= -6.6672 YYXZ= 1.4793 ZZXY= -30.0190 N-N= 1.184210725759D+03 E-N=-4.194847266885D+03 KE= 7.783330493801D+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 0.000023226 -0.000457364 -0.000147112 2 8 0.000248202 0.000117056 -0.000015202 3 6 0.000049676 0.000375620 -0.000026555 4 6 0.000061290 -0.000272301 0.000192232 5 6 -0.000129060 0.000001744 -0.000164101 6 6 -0.000170523 -0.000134350 0.000128072 7 6 0.000026066 -0.000067117 -0.000113014 8 6 0.000118733 -0.000284737 0.000252253 9 8 0.000422590 0.000103250 -0.000072908 10 1 0.000003820 0.000088903 -0.000050899 11 6 -0.000217661 0.000419750 0.000855233 12 7 0.001280745 -0.000482780 -0.000076514 13 6 0.000145611 0.000740471 0.001333222 14 6 -0.000030337 0.000112133 -0.002290322 15 6 -0.001622841 0.000316055 0.001831856 16 6 0.000792406 -0.000955622 -0.001794082 17 6 0.001418661 0.000568112 0.001466486 18 6 0.001516102 -0.000391725 -0.001135274 19 1 0.001679644 0.000203974 0.000721920 20 1 0.002012452 0.000136790 -0.000388087 21 6 0.000186121 0.002993803 0.000284267 22 1 0.000260716 -0.000264641 -0.000008207 23 1 0.000286670 -0.000846156 0.000292446 24 1 -0.000662161 -0.001477258 -0.000635327 25 1 -0.002354998 -0.000288356 -0.001017045 26 1 -0.003630188 -0.000570584 0.000609931 27 1 -0.001174567 -0.000126451 -0.000148538 28 1 -0.000261867 -0.000028109 -0.000110546 29 1 -0.000198890 0.000036415 0.000053016 30 1 -0.000009529 0.000019299 0.000008048 31 1 0.000124104 0.000256316 0.000005465 32 1 -0.000202763 -0.000095021 0.000079057 33 1 0.000008549 0.000252880 0.000080227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630188 RMS 0.000862166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970657 RMS 0.000800658 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00630 0.01427 0.01448 0.01476 0.01578 Eigenvalues --- 0.01744 0.01862 0.01902 0.01952 0.01981 Eigenvalues --- 0.02024 0.02029 0.02043 0.02046 0.02067 Eigenvalues --- 0.02094 0.02097 0.02099 0.02121 0.02129 Eigenvalues --- 0.02140 0.02149 0.02183 0.02219 0.02494 Eigenvalues --- 0.03086 0.07055 0.07096 0.10028 0.10656 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22000 0.22083 0.22954 0.23456 Eigenvalues --- 0.23999 0.24909 0.24995 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31321 Eigenvalues --- 0.33707 0.33772 0.33794 0.33841 0.34108 Eigenvalues --- 0.34262 0.34607 0.34618 0.34681 0.34773 Eigenvalues --- 0.34973 0.35080 0.35281 0.35492 0.38242 Eigenvalues --- 0.40117 0.40487 0.40869 0.41401 0.42905 Eigenvalues --- 0.43024 0.43882 0.44219 0.44417 0.44483 Eigenvalues --- 0.45760 0.46131 0.47131 0.47637 0.48155 Eigenvalues --- 0.52378 0.57351 0.68718 RFO step: Lambda=-4.42546470D-04 EMin= 6.29803488D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06284945 RMS(Int)= 0.00111302 Iteration 2 RMS(Cart)= 0.00188258 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67639 -0.00002 0.00000 -0.00004 -0.00004 2.67635 R2 2.06300 -0.00012 0.00000 -0.00035 -0.00035 2.06264 R3 2.07680 -0.00020 0.00000 -0.00058 -0.00058 2.07621 R4 2.07716 -0.00023 0.00000 -0.00068 -0.00068 2.07648 R5 2.57539 -0.00018 0.00000 -0.00034 -0.00034 2.57505 R6 2.62937 -0.00031 0.00000 -0.00064 -0.00064 2.62873 R7 2.68309 -0.00004 0.00000 -0.00010 -0.00010 2.68299 R8 2.66020 -0.00038 0.00000 -0.00083 -0.00084 2.65937 R9 2.04883 -0.00001 0.00000 -0.00002 -0.00002 2.04880 R10 2.60814 -0.00002 0.00000 -0.00005 -0.00005 2.60809 R11 2.05221 -0.00020 0.00000 -0.00057 -0.00057 2.05164 R12 2.67350 -0.00037 0.00000 -0.00088 -0.00088 2.67262 R13 2.05545 -0.00028 0.00000 -0.00080 -0.00080 2.05465 R14 2.67819 -0.00050 0.00000 -0.00118 -0.00118 2.67701 R15 2.74014 -0.00010 0.00000 -0.00025 -0.00025 2.73989 R16 2.53100 -0.00044 0.00000 -0.00077 -0.00077 2.53024 R17 1.89028 -0.00005 0.00000 -0.00010 -0.00010 1.89018 R18 2.44642 -0.00151 0.00000 -0.00220 -0.00220 2.44422 R19 2.07599 -0.00111 0.00000 -0.00328 -0.00328 2.07271 R20 2.66194 -0.00073 0.00000 -0.00165 -0.00165 2.66028 R21 2.66900 -0.00385 0.00000 -0.00883 -0.00883 2.66017 R22 2.65672 -0.00331 0.00000 -0.00739 -0.00739 2.64933 R23 2.62595 0.00005 0.00000 0.00008 0.00008 2.62604 R24 2.06195 -0.00365 0.00000 -0.01050 -0.01050 2.05145 R25 2.66202 -0.00397 0.00000 -0.00900 -0.00900 2.65302 R26 2.06317 -0.00251 0.00000 -0.00725 -0.00725 2.05592 R27 2.65006 -0.00322 0.00000 -0.00709 -0.00709 2.64297 R28 2.85404 -0.00008 0.00000 -0.00027 -0.00027 2.85377 R29 2.63253 -0.00006 0.00000 -0.00011 -0.00011 2.63243 R30 2.06045 -0.00201 0.00000 -0.00578 -0.00578 2.05466 R31 2.05718 -0.00178 0.00000 -0.00509 -0.00509 2.05209 R32 2.06891 -0.00025 0.00000 -0.00074 -0.00074 2.06817 R33 2.07147 0.00093 0.00000 0.00271 0.00271 2.07419 R34 2.07827 -0.00173 0.00000 -0.00513 -0.00513 2.07314 A1 1.84734 0.00005 0.00000 0.00030 0.00030 1.84764 A2 1.94977 -0.00011 0.00000 -0.00095 -0.00095 1.94882 A3 1.94820 0.00009 0.00000 0.00083 0.00083 1.94902 A4 1.90910 -0.00020 0.00000 -0.00187 -0.00187 1.90724 A5 1.90512 0.00018 0.00000 0.00174 0.00174 1.90685 A6 1.90308 -0.00000 0.00000 -0.00004 -0.00004 1.90304 A7 2.05725 0.00007 0.00000 0.00027 0.00027 2.05752 A8 2.18834 -0.00009 0.00000 -0.00036 -0.00036 2.18798 A9 2.00489 0.00009 0.00000 0.00033 0.00033 2.00522 A10 2.08995 -0.00000 0.00000 0.00003 0.00003 2.08998 A11 2.10920 -0.00009 0.00000 -0.00033 -0.00034 2.10886 A12 2.09388 0.00003 0.00000 0.00012 0.00011 2.09399 A13 2.08010 0.00005 0.00000 0.00023 0.00023 2.08033 A14 2.09374 0.00001 0.00000 0.00009 0.00009 2.09382 A15 2.08456 -0.00006 0.00000 -0.00035 -0.00035 2.08421 A16 2.10489 0.00004 0.00000 0.00026 0.00026 2.10515 A17 2.10417 0.00007 0.00000 0.00030 0.00030 2.10448 A18 2.10532 0.00002 0.00000 0.00017 0.00017 2.10549 A19 2.07369 -0.00009 0.00000 -0.00047 -0.00047 2.07322 A20 2.08818 -0.00010 0.00000 -0.00045 -0.00045 2.08773 A21 2.08352 0.00013 0.00000 0.00056 0.00056 2.08408 A22 2.11146 -0.00003 0.00000 -0.00009 -0.00009 2.11137 A23 2.08108 0.00011 0.00000 0.00042 0.00041 2.08149 A24 2.06020 0.00004 0.00000 0.00020 0.00018 2.06038 A25 2.14189 -0.00015 0.00000 -0.00056 -0.00058 2.14131 A26 1.85762 -0.00002 0.00000 -0.00014 -0.00014 1.85749 A27 2.13630 0.00037 0.00000 0.00168 0.00165 2.13795 A28 2.01435 0.00022 0.00000 0.00170 0.00166 2.01601 A29 2.13253 -0.00060 0.00000 -0.00343 -0.00346 2.12906 A30 2.15542 -0.00101 0.00000 -0.00405 -0.00405 2.15138 A31 2.18962 -0.00009 0.00000 -0.00026 -0.00027 2.18935 A32 2.02970 0.00098 0.00000 0.00401 0.00399 2.03370 A33 2.06369 -0.00088 0.00000 -0.00359 -0.00360 2.06008 A34 2.09975 0.00064 0.00000 0.00263 0.00263 2.10238 A35 2.11240 -0.00110 0.00000 -0.00616 -0.00616 2.10624 A36 2.07091 0.00046 0.00000 0.00352 0.00352 2.07444 A37 2.12195 0.00040 0.00000 0.00154 0.00154 2.12349 A38 2.07543 0.00041 0.00000 0.00306 0.00306 2.07848 A39 2.08576 -0.00081 0.00000 -0.00455 -0.00456 2.08120 A40 2.05664 -0.00097 0.00000 -0.00406 -0.00407 2.05257 A41 2.10746 0.00034 0.00000 0.00145 0.00144 2.10890 A42 2.11905 0.00064 0.00000 0.00267 0.00266 2.12172 A43 2.11272 0.00062 0.00000 0.00272 0.00272 2.11544 A44 2.08870 -0.00072 0.00000 -0.00392 -0.00393 2.08477 A45 2.08174 0.00010 0.00000 0.00123 0.00123 2.08297 A46 2.11151 0.00019 0.00000 0.00081 0.00081 2.11232 A47 2.06917 -0.00057 0.00000 -0.00334 -0.00335 2.06582 A48 2.10249 0.00038 0.00000 0.00254 0.00254 2.10503 A49 1.94365 0.00008 0.00000 0.00052 0.00052 1.94417 A50 1.94662 -0.00023 0.00000 -0.00213 -0.00213 1.94448 A51 1.94350 0.00026 0.00000 0.00231 0.00231 1.94581 A52 1.88077 -0.00014 0.00000 -0.00219 -0.00219 1.87858 A53 1.87899 0.00004 0.00000 0.00161 0.00161 1.88060 A54 1.86668 -0.00002 0.00000 -0.00016 -0.00016 1.86653 D1 3.13411 0.00019 0.00000 0.00174 0.00174 3.13584 D2 -1.07264 -0.00009 0.00000 -0.00085 -0.00085 -1.07349 D3 1.06333 -0.00010 0.00000 -0.00099 -0.00099 1.06234 D4 0.00870 -0.00007 0.00000 -0.00300 -0.00300 0.00570 D5 -3.13612 -0.00006 0.00000 -0.00280 -0.00280 -3.13892 D6 -3.13726 -0.00012 0.00000 -0.00596 -0.00595 3.13997 D7 0.00074 -0.00003 0.00000 -0.00119 -0.00119 -0.00045 D8 0.00771 -0.00013 0.00000 -0.00617 -0.00617 0.00154 D9 -3.13748 -0.00003 0.00000 -0.00140 -0.00140 -3.13888 D10 3.13328 0.00014 0.00000 0.00680 0.00681 3.14009 D11 -0.00181 -0.00006 0.00000 -0.00317 -0.00318 -0.00499 D12 -0.01134 0.00015 0.00000 0.00699 0.00700 -0.00435 D13 3.13675 -0.00006 0.00000 -0.00298 -0.00299 3.13376 D14 0.00011 0.00003 0.00000 0.00128 0.00128 0.00139 D15 3.13948 0.00007 0.00000 0.00358 0.00358 -3.14012 D16 -3.13791 -0.00007 0.00000 -0.00345 -0.00345 -3.14136 D17 0.00146 -0.00002 0.00000 -0.00115 -0.00115 0.00032 D18 -0.00420 0.00006 0.00000 0.00274 0.00274 -0.00147 D19 3.13834 0.00002 0.00000 0.00121 0.00121 3.13955 D20 3.13964 0.00001 0.00000 0.00041 0.00041 3.14004 D21 -0.00101 -0.00002 0.00000 -0.00112 -0.00112 -0.00212 D22 0.00041 -0.00004 0.00000 -0.00179 -0.00179 -0.00138 D23 3.13470 0.00003 0.00000 0.00167 0.00167 3.13637 D24 3.14107 -0.00001 0.00000 -0.00030 -0.00030 3.14078 D25 -0.00782 0.00006 0.00000 0.00316 0.00316 -0.00466 D26 0.00733 -0.00006 0.00000 -0.00307 -0.00307 0.00426 D27 -3.14108 0.00015 0.00000 0.00740 0.00740 -3.13367 D28 -3.12683 -0.00013 0.00000 -0.00659 -0.00659 -3.13342 D29 0.00794 0.00008 0.00000 0.00388 0.00388 0.01183 D30 3.11921 0.00054 0.00000 0.03405 0.03405 -3.12992 D31 -0.02605 0.00022 0.00000 0.01876 0.01875 -0.00730 D32 -0.02979 0.00061 0.00000 0.03755 0.03756 0.00777 D33 3.10814 0.00029 0.00000 0.02226 0.02226 3.13039 D34 -3.13940 0.00019 0.00000 0.00834 0.00834 -3.13106 D35 0.00893 -0.00003 0.00000 -0.00201 -0.00201 0.00692 D36 -3.13483 0.00043 0.00000 0.01101 0.01102 -3.12381 D37 0.01067 0.00077 0.00000 0.02731 0.02730 0.03797 D38 0.14955 0.00071 0.00000 0.04472 0.04471 0.19426 D39 -3.01240 0.00089 0.00000 0.05387 0.05388 -2.95852 D40 3.13569 0.00011 0.00000 0.00520 0.00519 3.14088 D41 0.01088 0.00011 0.00000 0.00581 0.00580 0.01668 D42 0.01481 -0.00009 0.00000 -0.00419 -0.00418 0.01062 D43 -3.11000 -0.00009 0.00000 -0.00359 -0.00358 -3.11358 D44 -3.13848 -0.00013 0.00000 -0.00653 -0.00653 3.13818 D45 0.00845 -0.00012 0.00000 -0.00628 -0.00628 0.00217 D46 -0.01570 0.00004 0.00000 0.00197 0.00197 -0.01374 D47 3.13123 0.00005 0.00000 0.00222 0.00222 3.13344 D48 -0.00711 0.00014 0.00000 0.00728 0.00729 0.00018 D49 -3.13790 0.00004 0.00000 0.00197 0.00197 -3.13593 D50 3.11809 0.00013 0.00000 0.00660 0.00660 3.12469 D51 -0.01270 0.00002 0.00000 0.00129 0.00128 -0.01142 D52 -0.00015 -0.00015 0.00000 -0.00783 -0.00781 -0.00796 D53 3.13317 -0.00002 0.00000 0.00040 0.00040 3.13357 D54 3.13058 -0.00004 0.00000 -0.00244 -0.00244 3.12814 D55 -0.01929 0.00009 0.00000 0.00578 0.00577 -0.01352 D56 -0.00065 0.00010 0.00000 0.00550 0.00550 0.00484 D57 -3.13483 0.00002 0.00000 0.00161 0.00161 -3.13322 D58 -3.13391 -0.00003 0.00000 -0.00277 -0.00277 -3.13668 D59 0.01510 -0.00011 0.00000 -0.00666 -0.00666 0.00844 D60 3.02550 0.00012 0.00000 -0.00208 -0.00209 3.02342 D61 -1.15582 -0.00016 0.00000 -0.00597 -0.00598 -1.16180 D62 0.92803 -0.00016 0.00000 -0.00605 -0.00606 0.92197 D63 -0.12466 0.00025 0.00000 0.00641 0.00642 -0.11825 D64 1.97720 -0.00003 0.00000 0.00251 0.00252 1.97972 D65 -2.22213 -0.00004 0.00000 0.00244 0.00244 -2.21969 D66 0.00881 -0.00004 0.00000 -0.00271 -0.00272 0.00609 D67 -3.13822 -0.00005 0.00000 -0.00299 -0.00299 -3.14122 D68 -3.14017 0.00004 0.00000 0.00114 0.00114 -3.13903 D69 -0.00402 0.00002 0.00000 0.00087 0.00087 -0.00315 Item Value Threshold Converged? Maximum Force 0.003971 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.266200 0.001800 NO RMS Displacement 0.062856 0.001200 NO Predicted change in Energy=-2.237340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009826 0.057716 -0.005509 2 8 0 0.005010 0.051600 1.410735 3 6 0 1.206589 0.009067 2.052010 4 6 0 2.450423 -0.022796 1.429981 5 6 0 3.635175 -0.063969 2.188330 6 6 0 3.571230 -0.074786 3.566947 7 6 0 2.322144 -0.043021 4.229512 8 6 0 1.127472 0.001957 3.469564 9 8 0 -0.086634 0.042609 4.032647 10 1 0 0.060225 0.040329 5.022043 11 6 0 2.284295 -0.061886 5.678783 12 7 0 1.175850 -0.047525 6.345185 13 6 0 1.120557 -0.044510 7.751857 14 6 0 2.215499 0.165252 8.611347 15 6 0 2.042361 0.147166 9.990039 16 6 0 0.784819 -0.078335 10.572040 17 6 0 -0.300765 -0.276565 9.712802 18 6 0 -0.139181 -0.256880 8.329324 19 1 0 -0.988930 -0.411596 7.671135 20 1 0 -1.289836 -0.445970 10.131399 21 6 0 0.620039 -0.104246 12.072950 22 1 0 -0.434547 -0.171785 12.357660 23 1 0 1.140314 -0.961934 12.518413 24 1 0 1.034988 0.798371 12.538397 25 1 0 2.903012 0.317198 10.633464 26 1 0 3.205302 0.359649 8.210118 27 1 0 3.260740 -0.108037 6.176237 28 1 0 4.479624 -0.108402 4.163484 29 1 0 4.593739 -0.086892 1.679078 30 1 0 2.515256 -0.014949 0.347769 31 1 0 -1.038705 0.087647 -0.307280 32 1 0 0.527697 0.940305 -0.405453 33 1 0 0.478618 -0.848435 -0.413600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416265 0.000000 3 C 2.380755 1.362657 0.000000 4 C 2.832600 2.446620 1.391064 0.000000 5 C 4.239209 3.714311 2.433505 1.407276 0.000000 6 C 5.046147 4.169311 2.809554 2.413615 1.380141 7 C 4.826216 3.650146 2.447180 2.802542 2.427120 8 C 3.650804 2.345455 1.419778 2.431196 2.816821 9 O 4.039336 2.623529 2.365687 3.635218 4.155084 10 H 5.027834 3.611748 3.183743 4.315083 4.563011 11 C 6.123617 4.839861 3.784173 4.252228 3.742745 12 N 6.457708 5.072424 4.293658 5.077832 4.829906 13 C 7.837149 6.439217 5.700748 6.460274 6.105449 14 C 8.895322 7.533126 6.638312 7.187668 6.582033 15 C 10.200498 8.818411 7.983100 8.571464 7.965443 16 C 10.606774 9.195351 8.530910 9.292716 8.855017 17 C 9.729017 8.314175 7.812902 8.731470 8.494380 18 C 8.342099 6.926964 6.425457 7.373045 7.210741 19 H 7.755554 6.355712 6.047464 7.136689 7.180831 20 H 10.232288 8.830299 8.468513 9.480680 9.353822 21 C 12.094947 10.681075 10.038730 10.799525 10.334329 22 H 12.373281 10.958024 10.437071 11.303072 10.953973 23 H 12.616113 11.211453 10.511557 11.204986 10.664956 24 H 12.607501 11.200151 10.517450 11.228298 10.706469 25 H 11.028399 9.670971 8.752950 9.220875 8.485378 26 H 8.820360 7.521195 6.483830 6.832742 6.051956 27 H 6.986408 5.773671 4.608958 4.815686 4.005689 28 H 6.114506 5.255987 3.896778 3.405440 2.148557 29 H 4.885796 4.598654 3.408969 2.158694 1.085683 30 H 2.531258 2.726841 2.148866 1.084181 2.155061 31 H 1.091503 2.010526 3.257878 3.899268 5.300586 32 H 1.098685 2.088430 2.714263 2.827234 4.170455 33 H 1.098824 2.088676 2.710071 2.822851 4.165247 6 7 8 9 10 6 C 0.000000 7 C 1.414291 0.000000 8 C 2.446902 1.416611 0.000000 9 O 3.689258 2.418325 1.338943 0.000000 10 H 3.802330 2.398193 1.884325 1.000238 0.000000 11 C 2.473099 1.449887 2.494587 2.888249 2.321259 12 N 3.668405 2.406259 2.876454 2.636251 1.732929 13 C 4.849762 3.721656 4.282551 3.911192 2.929742 14 C 5.228919 4.388077 5.258175 5.126339 4.188545 15 C 6.606271 5.770452 6.585947 6.327248 5.349884 16 C 7.538927 6.526275 7.111190 6.598311 5.598355 17 C 7.266677 6.082817 6.410574 5.693143 4.715289 18 C 6.039913 4.786681 5.028785 4.307422 3.326591 19 H 6.144336 4.789971 4.722646 3.776113 2.884900 20 H 8.176782 6.931164 7.100990 6.235477 5.307039 21 C 9.003470 8.026233 8.618991 8.072634 7.074572 22 H 9.660864 8.583864 9.025982 8.335038 7.355343 23 H 9.318000 8.423004 9.100051 8.632655 7.639809 24 H 9.363858 8.449986 9.104205 8.612606 7.617110 25 H 7.108856 6.440323 7.387380 7.251494 6.296518 26 H 4.677785 4.097235 5.188273 5.328097 4.489688 27 H 2.627909 2.162158 3.448045 3.977761 3.405506 28 H 1.087274 2.159480 3.425000 4.570627 4.504479 29 H 2.147026 3.415667 3.902402 5.240415 5.634212 30 H 3.388476 3.886646 3.416407 4.511261 5.280064 31 H 6.023913 5.647554 4.354792 4.443358 5.441651 32 H 5.106218 5.066545 4.031871 4.569464 5.521431 33 H 5.099759 5.060215 4.027796 4.569747 5.523692 11 12 13 14 15 11 C 0.000000 12 N 1.293425 0.000000 13 C 2.377441 1.407762 0.000000 14 C 2.942152 2.502326 1.407701 0.000000 15 C 4.323097 3.751494 2.428151 1.389639 0.000000 16 C 5.117877 4.245016 2.840298 2.439364 1.403918 17 C 4.796033 3.684250 2.432963 2.782084 2.397216 18 C 3.596753 2.389549 1.401966 2.408787 2.771345 19 H 3.847827 2.564560 2.142710 3.388970 3.857234 20 H 5.722563 4.535833 3.410774 3.869305 3.387525 21 C 6.607338 5.754948 4.350394 3.821102 2.534704 22 H 7.211906 6.225647 4.862918 4.601217 3.441283 23 H 6.992805 6.240685 4.854082 4.206155 2.904560 24 H 7.025320 6.252300 4.860939 4.149237 2.816558 25 H 5.007532 4.637397 3.407585 2.141196 1.087946 26 H 2.726464 2.786116 2.172444 1.085581 2.136750 27 H 1.096830 2.092599 2.658382 2.664014 4.011815 28 H 2.667914 3.959602 4.915673 4.998463 6.320942 29 H 4.618635 5.784122 6.995959 7.333209 8.696918 30 H 5.336221 6.145248 7.534360 8.270976 9.655220 31 H 6.848185 7.012689 8.344433 9.494091 10.748548 32 H 6.411548 6.853249 8.237904 9.206089 10.535157 33 H 6.402832 6.841693 8.230011 9.246296 10.567508 16 17 18 19 20 16 C 0.000000 17 C 1.398599 0.000000 18 C 2.432166 1.393021 0.000000 19 H 3.416504 2.158752 1.085921 0.000000 20 H 2.152559 1.087282 2.146447 2.478835 0.000000 21 C 1.510150 2.539266 3.822884 4.696724 2.744816 22 H 2.164261 2.650312 4.040046 4.725291 2.400612 23 H 2.166908 3.227676 4.436516 5.322843 3.445240 24 H 2.167431 3.305104 4.495389 5.408374 3.570270 25 H 2.155681 3.385906 3.859218 4.945073 4.291208 26 H 3.410168 3.867213 3.402924 4.298478 4.954454 27 H 5.045210 5.021953 4.027084 4.515148 6.038645 28 H 7.397437 7.326345 6.221707 6.503894 8.307625 29 H 9.674333 9.409191 8.164264 8.196119 10.304713 30 H 10.369867 9.782754 8.414856 8.128244 10.506375 31 H 11.032334 10.053817 8.690153 7.994174 10.455325 32 H 11.027651 10.224784 8.841624 8.328209 10.781950 33 H 11.016855 10.172438 8.784665 8.228455 10.699832 21 22 23 24 25 21 C 0.000000 22 H 1.094428 0.000000 23 H 1.097612 1.769283 0.000000 24 H 1.097060 1.770142 1.763567 0.000000 25 H 2.731611 3.788305 2.880333 2.711053 0.000000 26 H 4.671216 5.543738 4.957032 4.861763 2.442496 27 H 6.461001 7.202027 6.741553 6.800928 4.491733 28 H 8.800913 9.554979 9.037940 9.100930 6.672892 29 H 11.127586 11.803516 11.409778 11.461815 9.121561 30 H 11.877697 12.367839 12.284618 12.307075 10.298359 31 H 12.492331 12.681996 13.051748 13.031375 11.631410 32 H 12.522386 12.847557 13.077467 12.954565 11.308761 33 H 12.509506 12.821733 12.949428 13.068119 11.369873 26 27 28 29 30 26 H 0.000000 27 H 2.087696 0.000000 28 H 4.268280 2.353053 0.000000 29 H 6.691908 4.690605 2.487118 0.000000 30 H 7.901457 5.876688 4.292686 2.469342 0.000000 31 H 9.520065 7.781999 7.104795 5.974990 3.615281 32 H 9.040730 7.203277 6.131288 4.683278 2.330288 33 H 9.124845 7.191269 6.124165 4.679046 2.328578 31 32 33 31 H 0.000000 32 H 1.786136 0.000000 33 H 1.786008 1.789431 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.514782 -1.615194 -0.073158 2 8 0 4.100772 -1.535481 -0.078343 3 6 0 3.531870 -0.298896 -0.014752 4 6 0 4.226591 0.904578 0.049076 5 6 0 3.539837 2.131396 0.110017 6 6 0 2.159819 2.149750 0.108542 7 6 0 1.424322 0.943456 0.044376 8 6 0 2.112115 -0.293277 -0.020570 9 8 0 1.478086 -1.470418 -0.092072 10 1 0 0.499220 -1.264767 -0.094419 11 6 0 -0.024740 0.991906 0.050958 12 7 0 -0.755846 -0.074171 0.007221 13 6 0 -2.163227 -0.045212 -0.008115 14 6 0 -2.953982 1.103353 -0.200796 15 6 0 -4.340649 1.012584 -0.197379 16 6 0 -4.998595 -0.212429 -0.003895 17 6 0 -4.207428 -1.351395 0.177459 18 6 0 -2.816658 -1.272409 0.172230 19 1 0 -2.211721 -2.163073 0.313622 20 1 0 -4.685755 -2.317052 0.321995 21 6 0 -6.506832 -0.287718 0.006560 22 1 0 -6.854484 -1.324597 0.048891 23 1 0 -6.928364 0.239915 0.871815 24 1 0 -6.938413 0.173389 -0.890467 25 1 0 -4.930058 1.913571 -0.353730 26 1 0 -2.492718 2.071311 -0.370439 27 1 0 -0.463531 1.995137 0.114405 28 1 0 1.618186 3.091255 0.157194 29 1 0 4.105070 3.057104 0.157810 30 1 0 5.310769 0.904763 0.051196 31 1 0 5.753801 -2.679015 -0.123504 32 1 0 5.952967 -1.103522 -0.941083 33 1 0 5.941739 -1.190987 0.846174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3322014 0.1584842 0.1421206 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.9394664289 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000652 0.000041 -0.000132 Ang= 0.08 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) = -785.817265417 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003218 -0.000068652 -0.000011306 2 8 0.000025655 -0.000091093 0.000026561 3 6 -0.000100142 0.000131156 -0.000062130 4 6 0.000025729 -0.000045804 0.000019748 5 6 0.000030135 0.000027200 -0.000008995 6 6 0.000009657 -0.000141761 0.000038314 7 6 0.000090043 0.000101673 -0.000128007 8 6 0.000029943 0.000524495 0.000020406 9 8 0.000071407 0.000247935 0.000159014 10 1 -0.000259269 -0.000986537 -0.000074699 11 6 -0.000037708 -0.001331696 -0.000035728 12 7 0.000237246 0.002135574 -0.000302680 13 6 0.000042958 -0.000980375 0.000384089 14 6 0.000303892 0.000342834 -0.000182669 15 6 0.000199346 -0.000141310 0.000261370 16 6 0.000193557 0.000126399 0.000045725 17 6 -0.000309799 -0.000139131 -0.000253860 18 6 -0.000485516 -0.000112316 0.000143786 19 1 -0.000170151 -0.000019705 -0.000010865 20 1 -0.000193524 -0.000060252 -0.000047175 21 6 -0.000006859 0.000364454 0.000022860 22 1 -0.000012107 -0.000108474 0.000017505 23 1 -0.000010965 -0.000121922 0.000033174 24 1 0.000000698 -0.000106136 -0.000073882 25 1 0.000186710 0.000083092 -0.000006398 26 1 0.000112787 0.000363563 -0.000175710 27 1 0.000001027 -0.000043999 0.000172833 28 1 0.000020615 -0.000004354 0.000001823 29 1 0.000011975 -0.000039471 0.000006794 30 1 -0.000001572 -0.000013573 0.000003017 31 1 -0.000002984 0.000037925 0.000010572 32 1 0.000017411 0.000038934 -0.000024973 33 1 -0.000023411 0.000031325 0.000031484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135574 RMS 0.000325694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134921 RMS 0.000245732 Search for a local minimum. Step number 2 out of a maximum of 167 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 DE= -2.36D-04 DEPred=-2.24D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1551D-01 Trust test= 1.05D+00 RLast= 1.05D-01 DXMaxT set to 3.16D-01 ITU= 1 0 Eigenvalues --- 0.00630 0.00856 0.01446 0.01476 0.01563 Eigenvalues --- 0.01743 0.01867 0.01920 0.01959 0.01981 Eigenvalues --- 0.02025 0.02041 0.02046 0.02064 0.02093 Eigenvalues --- 0.02096 0.02098 0.02119 0.02128 0.02138 Eigenvalues --- 0.02147 0.02182 0.02218 0.02273 0.02806 Eigenvalues --- 0.03296 0.07043 0.07091 0.10029 0.10657 Eigenvalues --- 0.15840 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16269 Eigenvalues --- 0.21973 0.22002 0.22084 0.22945 0.23459 Eigenvalues --- 0.24513 0.24655 0.24918 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25096 0.31321 Eigenvalues --- 0.33665 0.33771 0.33795 0.33868 0.34088 Eigenvalues --- 0.34263 0.34618 0.34627 0.34748 0.34929 Eigenvalues --- 0.35079 0.35280 0.35492 0.35946 0.38242 Eigenvalues --- 0.40120 0.40485 0.40862 0.41384 0.42904 Eigenvalues --- 0.43024 0.43885 0.44218 0.44481 0.45485 Eigenvalues --- 0.46126 0.47125 0.47618 0.48154 0.50020 Eigenvalues --- 0.52376 0.57457 0.68677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.06495714D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.17786 -1.17786 Iteration 1 RMS(Cart)= 0.10078465 RMS(Int)= 0.00256958 Iteration 2 RMS(Cart)= 0.00500186 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00001380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67635 -0.00001 -0.00005 -0.00000 -0.00005 2.67630 R2 2.06264 0.00000 -0.00042 0.00009 -0.00033 2.06232 R3 2.07621 0.00005 -0.00069 0.00030 -0.00039 2.07583 R4 2.07648 -0.00005 -0.00080 0.00002 -0.00078 2.07570 R5 2.57505 -0.00003 -0.00040 0.00002 -0.00039 2.57466 R6 2.62873 0.00006 -0.00075 0.00030 -0.00046 2.62827 R7 2.68299 0.00002 -0.00012 0.00008 -0.00004 2.68295 R8 2.65937 0.00003 -0.00098 0.00028 -0.00070 2.65866 R9 2.04880 -0.00000 -0.00003 -0.00000 -0.00003 2.04877 R10 2.60809 -0.00001 -0.00006 -0.00002 -0.00007 2.60802 R11 2.05164 0.00001 -0.00067 0.00017 -0.00050 2.05114 R12 2.67262 0.00000 -0.00103 0.00023 -0.00080 2.67182 R13 2.05465 0.00002 -0.00094 0.00026 -0.00068 2.05397 R14 2.67701 0.00009 -0.00139 0.00052 -0.00087 2.67614 R15 2.73989 -0.00001 -0.00030 0.00003 -0.00027 2.73962 R16 2.53024 0.00018 -0.00090 0.00053 -0.00037 2.52987 R17 1.89018 -0.00011 -0.00012 -0.00022 -0.00034 1.88983 R18 2.44422 -0.00013 -0.00259 0.00035 -0.00224 2.44198 R19 2.07271 0.00008 -0.00386 0.00108 -0.00278 2.06992 R20 2.66028 0.00016 -0.00194 0.00081 -0.00114 2.65915 R21 2.66017 0.00022 -0.01040 0.00276 -0.00764 2.65253 R22 2.64933 0.00051 -0.00870 0.00306 -0.00565 2.64369 R23 2.62604 0.00014 0.00010 0.00030 0.00040 2.62643 R24 2.05145 0.00023 -0.01237 0.00335 -0.00902 2.04243 R25 2.65302 0.00036 -0.01060 0.00314 -0.00746 2.64556 R26 2.05592 0.00016 -0.00854 0.00230 -0.00624 2.04968 R27 2.64297 0.00061 -0.00836 0.00322 -0.00513 2.63784 R28 2.85377 0.00000 -0.00032 0.00008 -0.00024 2.85353 R29 2.63243 -0.00014 -0.00013 -0.00031 -0.00043 2.63200 R30 2.05466 0.00017 -0.00681 0.00196 -0.00484 2.04982 R31 2.05209 0.00014 -0.00599 0.00171 -0.00428 2.04781 R32 2.06817 0.00002 -0.00087 0.00026 -0.00061 2.06755 R33 2.07419 0.00010 0.00319 -0.00036 0.00284 2.07702 R34 2.07314 -0.00012 -0.00604 0.00092 -0.00512 2.06802 A1 1.84764 -0.00002 0.00036 -0.00022 0.00014 1.84778 A2 1.94882 0.00001 -0.00112 0.00033 -0.00079 1.94803 A3 1.94902 -0.00001 0.00097 -0.00028 0.00069 1.94972 A4 1.90724 -0.00002 -0.00220 0.00030 -0.00190 1.90533 A5 1.90685 0.00003 0.00205 -0.00024 0.00180 1.90866 A6 1.90304 0.00001 -0.00005 0.00010 0.00006 1.90310 A7 2.05752 0.00004 0.00032 0.00011 0.00043 2.05795 A8 2.18798 0.00005 -0.00042 0.00028 -0.00014 2.18784 A9 2.00522 -0.00004 0.00038 -0.00027 0.00011 2.00533 A10 2.08998 -0.00000 0.00004 0.00001 0.00002 2.09000 A11 2.10886 0.00004 -0.00040 0.00027 -0.00014 2.10872 A12 2.09399 -0.00002 0.00013 -0.00013 0.00001 2.09401 A13 2.08033 -0.00002 0.00027 -0.00014 0.00013 2.08046 A14 2.09382 -0.00002 0.00010 -0.00012 -0.00003 2.09380 A15 2.08421 0.00002 -0.00041 0.00022 -0.00019 2.08402 A16 2.10515 -0.00000 0.00031 -0.00010 0.00021 2.10536 A17 2.10448 -0.00002 0.00036 -0.00019 0.00016 2.10464 A18 2.10549 0.00000 0.00020 -0.00005 0.00015 2.10564 A19 2.07322 0.00002 -0.00056 0.00024 -0.00032 2.07290 A20 2.08773 0.00008 -0.00053 0.00047 -0.00009 2.08764 A21 2.08408 -0.00004 0.00066 -0.00029 0.00034 2.08442 A22 2.11137 -0.00004 -0.00011 -0.00014 -0.00028 2.11108 A23 2.08149 -0.00008 0.00048 -0.00040 0.00004 2.08153 A24 2.06038 -0.00014 0.00021 -0.00064 -0.00045 2.05994 A25 2.14131 0.00022 -0.00068 0.00111 0.00041 2.14171 A26 1.85749 0.00040 -0.00016 0.00271 0.00255 1.86004 A27 2.13795 0.00004 0.00194 -0.00012 0.00174 2.13969 A28 2.01601 0.00014 0.00196 0.00073 0.00262 2.01864 A29 2.12906 -0.00017 -0.00408 -0.00006 -0.00421 2.12485 A30 2.15138 -0.00045 -0.00477 -0.00092 -0.00568 2.14569 A31 2.18935 -0.00067 -0.00032 -0.00279 -0.00313 2.18622 A32 2.03370 0.00026 0.00471 0.00007 0.00476 2.03846 A33 2.06008 0.00040 -0.00424 0.00262 -0.00164 2.05845 A34 2.10238 -0.00015 0.00310 -0.00136 0.00173 2.10412 A35 2.10624 -0.00002 -0.00726 0.00120 -0.00607 2.10017 A36 2.07444 0.00017 0.00415 0.00006 0.00420 2.07864 A37 2.12349 -0.00019 0.00181 -0.00120 0.00061 2.12410 A38 2.07848 -0.00003 0.00360 -0.00120 0.00239 2.08088 A39 2.08120 0.00022 -0.00537 0.00237 -0.00300 2.07820 A40 2.05257 0.00027 -0.00480 0.00227 -0.00256 2.05001 A41 2.10890 -0.00012 0.00170 -0.00090 0.00077 2.10968 A42 2.12172 -0.00015 0.00313 -0.00136 0.00175 2.12346 A43 2.11544 -0.00009 0.00320 -0.00106 0.00213 2.11757 A44 2.08477 0.00017 -0.00463 0.00200 -0.00263 2.08214 A45 2.08297 -0.00008 0.00145 -0.00095 0.00050 2.08347 A46 2.11232 -0.00024 0.00095 -0.00134 -0.00039 2.11193 A47 2.06582 0.00022 -0.00394 0.00205 -0.00189 2.06393 A48 2.10503 0.00002 0.00299 -0.00072 0.00227 2.10729 A49 1.94417 0.00002 0.00061 0.00001 0.00061 1.94478 A50 1.94448 -0.00003 -0.00251 0.00015 -0.00237 1.94212 A51 1.94581 -0.00002 0.00272 -0.00045 0.00226 1.94807 A52 1.87858 -0.00007 -0.00258 -0.00034 -0.00292 1.87566 A53 1.88060 0.00006 0.00190 0.00041 0.00229 1.88289 A54 1.86653 0.00003 -0.00018 0.00025 0.00007 1.86659 D1 3.13584 0.00004 0.00204 0.00147 0.00351 3.13935 D2 -1.07349 0.00001 -0.00100 0.00187 0.00087 -1.07262 D3 1.06234 0.00003 -0.00116 0.00204 0.00087 1.06321 D4 0.00570 -0.00008 -0.00353 -0.00357 -0.00710 -0.00140 D5 -3.13892 0.00006 -0.00329 0.00359 0.00030 -3.13862 D6 3.13997 0.00017 -0.00701 0.00950 0.00249 -3.14072 D7 -0.00045 0.00008 -0.00140 0.00403 0.00263 0.00218 D8 0.00154 0.00002 -0.00727 0.00202 -0.00524 -0.00370 D9 -3.13888 -0.00007 -0.00165 -0.00345 -0.00510 3.13920 D10 3.14009 0.00000 0.00802 -0.00059 0.00743 -3.13566 D11 -0.00499 0.00031 -0.00374 0.01816 0.01442 0.00943 D12 -0.00435 0.00014 0.00824 0.00614 0.01438 0.01004 D13 3.13376 0.00044 -0.00352 0.02488 0.02137 -3.12806 D14 0.00139 -0.00010 0.00151 -0.00522 -0.00371 -0.00232 D15 -3.14012 -0.00005 0.00422 -0.00331 0.00092 -3.13920 D16 -3.14136 -0.00001 -0.00406 0.00021 -0.00385 3.13798 D17 0.00032 0.00004 -0.00135 0.00213 0.00078 0.00109 D18 -0.00147 0.00001 0.00322 0.00011 0.00334 0.00187 D19 3.13955 0.00013 0.00143 0.00647 0.00790 -3.13573 D20 3.14004 -0.00003 0.00048 -0.00183 -0.00135 3.13870 D21 -0.00212 0.00009 -0.00131 0.00453 0.00322 0.00109 D22 -0.00138 0.00014 -0.00211 0.00806 0.00594 0.00456 D23 3.13637 0.00032 0.00196 0.01788 0.01984 -3.12698 D24 3.14078 0.00003 -0.00035 0.00182 0.00147 -3.14094 D25 -0.00466 0.00020 0.00372 0.01164 0.01536 0.01070 D26 0.00426 -0.00022 -0.00361 -0.01111 -0.01472 -0.01046 D27 -3.13367 -0.00053 0.00872 -0.03076 -0.02204 3.12747 D28 -3.13342 -0.00040 -0.00776 -0.02108 -0.02883 3.12093 D29 0.01183 -0.00072 0.00457 -0.04073 -0.03616 -0.02433 D30 -3.12992 -0.00070 0.04011 -0.05214 -0.01203 3.14124 D31 -0.00730 -0.00014 0.02208 -0.01970 0.00238 -0.00492 D32 0.00777 -0.00052 0.04424 -0.04218 0.00206 0.00983 D33 3.13039 0.00004 0.02621 -0.00975 0.01647 -3.13633 D34 -3.13106 -0.00106 0.00982 -0.04836 -0.03854 3.11359 D35 0.00692 -0.00074 -0.00237 -0.02893 -0.03130 -0.02438 D36 -3.12381 0.00056 0.01298 0.02155 0.03453 -3.08929 D37 0.03797 -0.00003 0.03215 -0.01297 0.01918 0.05715 D38 0.19426 0.00113 0.05266 0.06274 0.11539 0.30965 D39 -2.95852 0.00097 0.06347 0.05134 0.11482 -2.84370 D40 3.14088 -0.00006 0.00612 -0.00478 0.00133 -3.14097 D41 0.01668 0.00007 0.00683 0.00203 0.00884 0.02552 D42 0.01062 0.00011 -0.00493 0.00679 0.00187 0.01249 D43 -3.11358 0.00024 -0.00421 0.01360 0.00938 -3.10420 D44 3.13818 0.00004 -0.00769 0.00345 -0.00425 3.13392 D45 0.00217 0.00009 -0.00740 0.00606 -0.00135 0.00083 D46 -0.01374 -0.00012 0.00232 -0.00711 -0.00479 -0.01853 D47 3.13344 -0.00007 0.00261 -0.00449 -0.00189 3.13155 D48 0.00018 -0.00004 0.00859 -0.00413 0.00447 0.00465 D49 -3.13593 0.00004 0.00232 0.00143 0.00376 -3.13217 D50 3.12469 -0.00018 0.00778 -0.01081 -0.00304 3.12165 D51 -0.01142 -0.00010 0.00151 -0.00525 -0.00376 -0.01517 D52 -0.00796 -0.00000 -0.00920 0.00152 -0.00766 -0.01561 D53 3.13357 0.00002 0.00047 0.00087 0.00134 3.13490 D54 3.12814 -0.00008 -0.00287 -0.00407 -0.00693 3.12121 D55 -0.01352 -0.00007 0.00680 -0.00471 0.00207 -0.01146 D56 0.00484 -0.00002 0.00647 -0.00179 0.00468 0.00952 D57 -3.13322 0.00001 0.00189 0.00052 0.00241 -3.13081 D58 -3.13668 -0.00003 -0.00326 -0.00114 -0.00439 -3.14107 D59 0.00844 -0.00001 -0.00784 0.00117 -0.00666 0.00179 D60 3.02342 0.00004 -0.00246 0.00025 -0.00222 3.02120 D61 -1.16180 -0.00004 -0.00704 -0.00008 -0.00713 -1.16893 D62 0.92197 -0.00004 -0.00714 0.00003 -0.00712 0.91485 D63 -0.11825 0.00006 0.00756 -0.00042 0.00716 -0.11109 D64 1.97972 -0.00002 0.00297 -0.00074 0.00225 1.98196 D65 -2.21969 -0.00002 0.00287 -0.00063 0.00225 -2.21744 D66 0.00609 0.00008 -0.00320 0.00472 0.00151 0.00760 D67 -3.14122 0.00003 -0.00353 0.00206 -0.00148 3.14049 D68 -3.13903 0.00005 0.00135 0.00242 0.00377 -3.13526 D69 -0.00315 0.00000 0.00102 -0.00025 0.00078 -0.00237 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.431899 0.001800 NO RMS Displacement 0.102448 0.001200 NO Predicted change in Energy=-2.106506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030764 0.179724 -0.011207 2 8 0 0.016082 0.129424 1.404061 3 6 0 1.210685 0.026104 2.050998 4 6 0 2.456383 -0.036488 1.435607 5 6 0 3.633086 -0.143740 2.199313 6 6 0 3.559460 -0.185246 3.576827 7 6 0 2.308424 -0.123157 4.232626 8 6 0 1.121241 -0.023061 3.467081 9 8 0 -0.095954 0.023849 4.022492 10 1 0 0.038517 -0.048394 5.010830 11 6 0 2.261480 -0.150357 5.681355 12 7 0 1.152812 -0.096616 6.343055 13 6 0 1.101743 -0.060802 7.748832 14 6 0 2.174467 0.272675 8.590444 15 6 0 2.014790 0.276104 9.971085 16 6 0 0.793925 -0.054279 10.571297 17 6 0 -0.272557 -0.371716 9.728481 18 6 0 -0.125884 -0.371481 8.343432 19 1 0 -0.960055 -0.620438 7.698071 20 1 0 -1.234955 -0.622399 10.161565 21 6 0 0.643618 -0.052811 12.073820 22 1 0 -0.396860 -0.213434 12.371588 23 1 0 1.245466 -0.848163 12.535603 24 1 0 0.976062 0.893597 12.511306 25 1 0 2.855758 0.545750 10.600785 26 1 0 3.130460 0.552813 8.171219 27 1 0 3.230834 -0.224336 6.186020 28 1 0 4.461828 -0.262513 4.177778 29 1 0 4.593320 -0.188661 1.695263 30 1 0 2.528854 -0.001495 0.354434 31 1 0 -1.013640 0.258312 -0.317882 32 1 0 0.581639 1.055929 -0.379253 33 1 0 0.470414 -0.728344 -0.445520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416238 0.000000 3 C 2.380862 1.362453 0.000000 4 C 2.832604 2.446137 1.390822 0.000000 5 C 4.238839 3.713456 2.432873 1.406904 0.000000 6 C 5.045680 4.168387 2.808837 2.413241 1.380104 7 C 4.825929 3.649576 2.446796 2.802271 2.426832 8 C 3.650856 2.345352 1.419756 2.430982 2.816232 9 O 4.038698 2.622952 2.365185 3.634562 4.154252 10 H 5.027222 3.611219 3.184358 4.316068 4.564499 11 C 6.122934 4.838939 3.783491 4.251745 3.742455 12 N 6.458483 5.073156 4.294202 5.077988 4.829553 13 C 7.837286 6.439795 5.699538 6.456969 6.100142 14 C 8.865241 7.504881 6.614683 7.167060 6.568678 15 C 10.178005 8.798309 7.964726 8.552608 7.949565 16 C 10.612566 9.202010 8.530864 9.285737 8.840755 17 C 9.760001 8.344484 7.829561 8.736776 8.484951 18 C 8.374268 6.958874 6.445093 7.382302 7.206381 19 H 7.813767 6.413244 6.084371 7.157619 7.180566 20 H 10.282545 8.878300 8.496059 9.492714 9.344753 21 C 12.102791 10.689750 10.039161 10.791569 10.317513 22 H 12.396412 10.980652 10.447782 11.303450 10.941686 23 H 12.647311 11.241809 10.521050 11.195313 10.631831 24 H 12.578415 11.174811 10.498839 11.212828 10.699207 25 H 10.987672 9.634148 8.722107 9.192333 8.465481 26 H 8.757820 7.461436 6.435842 6.794861 6.033364 27 H 6.986368 5.772946 4.608918 4.816792 4.007759 28 H 6.113714 5.254691 3.895693 3.404762 2.148312 29 H 4.885148 4.597508 3.408062 2.158026 1.085419 30 H 2.531203 2.726330 2.148641 1.084164 2.154795 31 H 1.091331 2.010479 3.257780 3.899062 5.299998 32 H 1.098480 2.087696 2.713366 2.828737 4.171275 33 H 1.098411 2.088812 2.711051 2.821591 4.164060 6 7 8 9 10 6 C 0.000000 7 C 1.413867 0.000000 8 C 2.446071 1.416151 0.000000 9 O 3.688413 2.418016 1.338748 0.000000 10 H 3.804226 2.400765 1.885761 1.000057 0.000000 11 C 2.472855 1.449745 2.493865 2.887849 2.324127 12 N 3.667674 2.406254 2.877088 2.637981 1.737470 13 C 4.843706 3.718019 4.281962 3.915004 2.937219 14 C 5.221518 4.377808 5.238855 5.107144 4.180790 15 C 6.594345 5.759821 6.571910 6.317011 5.349306 16 C 7.522496 6.517453 7.111821 6.609451 5.611547 17 C 7.249964 6.076814 6.424124 5.722410 4.738938 18 C 6.028016 4.783958 5.045347 4.339091 3.352260 19 H 6.131889 4.789525 4.752886 3.830360 2.923293 20 H 8.156979 6.925106 7.122288 6.277196 5.336786 21 C 8.984351 8.016286 8.620033 8.085588 7.088864 22 H 9.643707 8.577261 9.034994 8.357886 7.375469 23 H 9.276513 8.402079 9.106828 8.662152 7.662803 24 H 9.362839 8.446627 9.091718 8.600328 7.617314 25 H 7.096868 6.426543 7.363547 7.229033 6.287881 26 H 4.673031 4.079852 5.147573 5.282186 4.462020 27 H 2.630097 2.162597 3.447249 3.976175 3.406305 28 H 1.086913 2.158605 3.423734 4.569409 4.506163 29 H 2.146895 3.415150 3.901550 5.239317 5.635503 30 H 3.388175 3.886356 3.416198 4.510533 5.280720 31 H 6.023184 5.647012 4.354633 4.442517 5.440246 32 H 5.104753 5.063740 4.031088 4.571616 5.528789 33 H 5.100631 5.062567 4.028579 4.566147 5.515490 11 12 13 14 15 11 C 0.000000 12 N 1.292238 0.000000 13 C 2.372228 1.407159 0.000000 14 C 2.940973 2.496179 1.403658 0.000000 15 C 4.317928 3.747602 2.426019 1.389848 0.000000 16 C 5.106317 4.243656 2.839208 2.436508 1.399971 17 C 4.780122 3.683540 2.429893 2.774581 2.389662 18 C 3.582605 2.390005 1.398979 2.401577 2.766063 19 H 3.829674 2.564110 2.137002 3.379232 3.849685 20 H 5.702645 4.534192 3.405412 3.859241 3.377045 21 C 6.594740 5.753508 4.349191 3.818815 2.531757 22 H 7.199303 6.225619 4.861994 4.598378 3.437749 23 H 6.964188 6.238674 4.853223 4.205187 2.903892 24 H 7.027827 6.249726 4.858789 4.146670 2.813001 25 H 5.003850 4.630434 3.402662 2.140139 1.084647 26 H 2.729285 2.770385 2.161163 1.080809 2.135603 27 H 1.095357 2.087858 2.646158 2.672861 4.006984 28 H 2.667369 3.957971 4.907472 4.999006 6.311933 29 H 4.618211 5.783385 6.989503 7.321694 8.680671 30 H 5.335705 6.145415 7.531088 8.248189 9.634381 31 H 6.847209 7.013385 8.345570 9.461633 10.725415 32 H 6.403746 6.844269 8.220909 9.143634 10.478145 33 H 6.409414 6.851971 8.245702 9.249567 10.578264 16 17 18 19 20 16 C 0.000000 17 C 1.395883 0.000000 18 C 2.431059 1.392793 0.000000 19 H 3.413562 2.158027 1.083656 0.000000 20 H 2.146391 1.084718 2.144436 2.478785 0.000000 21 C 1.510023 2.538049 3.822234 4.694800 2.740472 22 H 2.164336 2.650758 4.040352 4.724891 2.398720 23 H 2.166250 3.226659 4.436453 5.321456 3.440859 24 H 2.166859 3.302148 4.492869 5.404449 3.564845 25 H 2.147570 3.374761 3.850603 4.934183 4.276847 26 H 3.404163 3.854911 3.389359 4.281669 4.939580 27 H 5.019771 4.984426 3.992949 4.472890 5.992219 28 H 7.373869 7.296344 6.197714 6.474364 8.269738 29 H 9.655953 9.393767 8.154904 8.189023 10.287623 30 H 10.363255 9.790696 8.426661 8.153808 10.522909 31 H 11.042609 10.093342 8.729439 8.064154 10.518719 32 H 11.008731 10.243735 8.866979 8.392269 10.827079 33 H 11.042159 10.207326 8.816383 8.268976 10.743825 21 22 23 24 25 21 C 0.000000 22 H 1.094103 0.000000 23 H 1.099113 1.768338 0.000000 24 H 1.094350 1.769167 1.762639 0.000000 25 H 2.724274 3.780427 2.877421 2.702655 0.000000 26 H 4.667060 5.538250 4.956185 4.857356 2.445056 27 H 6.433452 7.170881 6.681920 6.807570 4.497095 28 H 8.773265 9.526163 8.974475 9.106856 6.669915 29 H 11.105541 11.785008 11.364683 11.456117 9.103120 30 H 11.870162 12.369992 12.277817 12.288282 10.266161 31 H 12.505901 12.713206 13.097324 12.998098 11.587585 32 H 12.502486 12.851174 13.071332 12.897613 11.224666 33 H 12.538749 12.856732 13.004792 13.067735 11.372512 26 27 28 29 30 26 H 0.000000 27 H 2.134257 0.000000 28 H 4.287758 2.355809 0.000000 29 H 6.680401 4.693030 2.487092 0.000000 30 H 7.859473 5.877910 4.292142 2.468780 0.000000 31 H 9.451197 7.781339 7.103729 5.974156 3.615075 32 H 8.936453 7.194450 6.128678 4.684678 2.334114 33 H 9.108535 7.200782 6.125624 4.676811 2.324954 31 32 33 31 H 0.000000 32 H 1.784621 0.000000 33 H 1.786672 1.788964 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.522055 -1.592762 -0.182727 2 8 0 4.108046 -1.523152 -0.144483 3 6 0 3.532790 -0.292986 -0.034707 4 6 0 4.220973 0.912983 0.045471 5 6 0 3.528056 2.132236 0.158018 6 6 0 2.148287 2.140833 0.187200 7 6 0 1.419445 0.931950 0.107131 8 6 0 2.113507 -0.297943 0.001651 9 8 0 1.486758 -1.479201 -0.062058 10 1 0 0.507618 -1.286482 0.003205 11 6 0 -0.029685 0.971578 0.121675 12 7 0 -0.755979 -0.094925 0.051323 13 6 0 -2.161915 -0.061390 0.003178 14 6 0 -2.934850 1.062904 -0.326658 15 6 0 -4.322481 0.986218 -0.343291 16 6 0 -4.997562 -0.199584 -0.030153 17 6 0 -4.222909 -1.317568 0.283717 18 6 0 -2.831622 -1.254093 0.296594 19 1 0 -2.239556 -2.127722 0.542644 20 1 0 -4.714997 -2.254633 0.521144 21 6 0 -6.506310 -0.259637 -0.045757 22 1 0 -6.867188 -1.281890 0.101977 23 1 0 -6.938415 0.361241 0.751641 24 1 0 -6.914607 0.107330 -0.992452 25 1 0 -4.898322 1.865890 -0.609829 26 1 0 -2.456713 1.994683 -0.593717 27 1 0 -0.476133 1.968668 0.201064 28 1 0 1.601693 3.076793 0.268400 29 1 0 4.088192 3.060100 0.216746 30 1 0 5.304816 0.920915 0.020298 31 1 0 5.766429 -2.652865 -0.269139 32 1 0 5.930244 -1.056661 -1.050272 33 1 0 5.973694 -1.188502 0.733298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3376661 0.1582636 0.1424303 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.5568685234 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.67D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001547 0.000112 -0.000049 Ang= 0.18 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) = -785.817388839 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000012555 0.000404882 0.000127037 2 8 -0.000167103 -0.000156201 0.000039710 3 6 -0.000254443 -0.000307473 -0.000049670 4 6 0.000025529 0.000257917 -0.000128132 5 6 0.000125241 0.000162229 0.000084395 6 6 0.000133769 0.000074837 -0.000012010 7 6 0.000015601 0.000021587 -0.000266247 8 6 0.000019045 -0.000443270 -0.000077983 9 8 -0.000405959 -0.000667939 0.000448836 10 1 0.000059721 0.001759660 -0.000276470 11 6 0.000138471 -0.000386727 -0.000589599 12 7 -0.000905250 0.001334456 -0.000215103 13 6 -0.000241134 -0.002572911 -0.000951482 14 6 0.000446340 0.000675269 0.001432866 15 6 0.001367974 -0.000254499 -0.001102563 16 6 -0.000362917 0.001011530 0.001646792 17 6 -0.001489984 -0.000981706 -0.001748192 18 6 -0.001888971 -0.000263961 0.001423182 19 1 -0.001705944 -0.000424119 -0.000607925 20 1 -0.001980410 -0.000469732 0.000383728 21 6 0.000192954 -0.002407117 -0.000123930 22 1 -0.000278057 0.000093344 0.000035444 23 1 -0.000387535 0.000583147 -0.000236930 24 1 0.000416171 0.001371697 0.000471778 25 1 0.002280525 0.000745843 0.000896783 26 1 0.003280751 0.001491335 -0.001301154 27 1 0.001087510 -0.000174916 0.000794852 28 1 0.000246218 -0.000046838 0.000107769 29 1 0.000186238 -0.000107024 -0.000046243 30 1 -0.000002729 -0.000043238 -0.000014177 31 1 -0.000131037 -0.000174179 -0.000005973 32 1 0.000211140 0.000104627 -0.000093352 33 1 -0.000044281 -0.000210509 -0.000046036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280751 RMS 0.000882324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003820940 RMS 0.000877690 Search for a local minimum. Step number 3 out of a maximum of 167 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 DE= -1.23D-04 DEPred=-2.11D-04 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.3062D-01 5.7645D-01 Trust test= 5.86D-01 RLast= 1.92D-01 DXMaxT set to 5.31D-01 ITU= 1 1 0 Eigenvalues --- 0.00311 0.00630 0.01449 0.01477 0.01558 Eigenvalues --- 0.01752 0.01919 0.01951 0.01966 0.01992 Eigenvalues --- 0.02028 0.02044 0.02051 0.02082 0.02094 Eigenvalues --- 0.02098 0.02117 0.02123 0.02131 0.02143 Eigenvalues --- 0.02163 0.02186 0.02218 0.02272 0.03057 Eigenvalues --- 0.06227 0.07056 0.07111 0.10029 0.10670 Eigenvalues --- 0.15781 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16338 Eigenvalues --- 0.21946 0.22002 0.22084 0.22935 0.23459 Eigenvalues --- 0.24220 0.24785 0.24920 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25039 0.25107 0.31322 Eigenvalues --- 0.33731 0.33772 0.33795 0.33898 0.34114 Eigenvalues --- 0.34263 0.34618 0.34627 0.34756 0.34940 Eigenvalues --- 0.35080 0.35280 0.35492 0.37815 0.38263 Eigenvalues --- 0.40119 0.40484 0.40868 0.41405 0.42906 Eigenvalues --- 0.43025 0.43885 0.44245 0.44480 0.45581 Eigenvalues --- 0.46127 0.47123 0.47618 0.48154 0.52375 Eigenvalues --- 0.57286 0.67661 0.81271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.99524427D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12205 0.75597 -0.87802 Iteration 1 RMS(Cart)= 0.06251834 RMS(Int)= 0.00112618 Iteration 2 RMS(Cart)= 0.00199233 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00001072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67630 0.00002 -0.00004 0.00004 -0.00001 2.67629 R2 2.06232 0.00011 -0.00035 0.00029 -0.00006 2.06226 R3 2.07583 0.00022 -0.00056 0.00055 -0.00001 2.07582 R4 2.07570 0.00017 -0.00070 0.00049 -0.00020 2.07549 R5 2.57466 0.00009 -0.00035 0.00022 -0.00013 2.57454 R6 2.62827 0.00034 -0.00062 0.00060 -0.00002 2.62825 R7 2.68295 0.00005 -0.00009 0.00011 0.00001 2.68296 R8 2.65866 0.00036 -0.00082 0.00072 -0.00010 2.65856 R9 2.04877 0.00001 -0.00002 0.00002 -0.00000 2.04877 R10 2.60802 0.00007 -0.00005 0.00006 0.00002 2.60804 R11 2.05114 0.00019 -0.00056 0.00048 -0.00008 2.05106 R12 2.67182 0.00029 -0.00087 0.00067 -0.00019 2.67163 R13 2.05397 0.00027 -0.00078 0.00068 -0.00011 2.05386 R14 2.67614 0.00029 -0.00114 0.00090 -0.00025 2.67589 R15 2.73962 0.00022 -0.00026 0.00031 0.00005 2.73967 R16 2.52987 0.00042 -0.00072 0.00072 0.00000 2.52987 R17 1.88983 -0.00039 -0.00013 -0.00025 -0.00039 1.88945 R18 2.44198 0.00108 -0.00221 0.00162 -0.00058 2.44139 R19 2.06992 0.00134 -0.00322 0.00304 -0.00017 2.06975 R20 2.65915 0.00020 -0.00159 0.00112 -0.00047 2.65868 R21 2.65253 0.00338 -0.00869 0.00727 -0.00141 2.65111 R22 2.64369 0.00360 -0.00718 0.00673 -0.00044 2.64324 R23 2.62643 0.00036 0.00012 0.00027 0.00039 2.62683 R24 2.04243 0.00379 -0.01032 0.00919 -0.00113 2.04130 R25 2.64556 0.00382 -0.00881 0.00773 -0.00108 2.64448 R26 2.04968 0.00247 -0.00713 0.00622 -0.00091 2.04878 R27 2.63784 0.00375 -0.00686 0.00672 -0.00014 2.63770 R28 2.85353 0.00015 -0.00026 0.00029 0.00003 2.85356 R29 2.63200 -0.00011 -0.00015 -0.00010 -0.00025 2.63175 R30 2.04982 0.00202 -0.00567 0.00502 -0.00064 2.04918 R31 2.04781 0.00177 -0.00499 0.00440 -0.00058 2.04723 R32 2.06755 0.00026 -0.00072 0.00065 -0.00008 2.06748 R33 2.07702 -0.00073 0.00273 -0.00205 0.00068 2.07770 R34 2.06802 0.00150 -0.00513 0.00404 -0.00108 2.06694 A1 1.84778 -0.00005 0.00028 -0.00031 -0.00003 1.84775 A2 1.94803 0.00012 -0.00093 0.00084 -0.00009 1.94794 A3 1.94972 -0.00011 0.00081 -0.00074 0.00007 1.94978 A4 1.90533 0.00016 -0.00187 0.00143 -0.00044 1.90489 A5 1.90866 -0.00013 0.00175 -0.00131 0.00044 1.90909 A6 1.90310 0.00001 -0.00003 0.00008 0.00006 1.90316 A7 2.05795 -0.00004 0.00029 -0.00015 0.00014 2.05808 A8 2.18784 0.00011 -0.00033 0.00037 0.00005 2.18789 A9 2.00533 -0.00005 0.00030 -0.00028 0.00003 2.00536 A10 2.09000 -0.00006 0.00003 -0.00008 -0.00007 2.08993 A11 2.10872 0.00010 -0.00032 0.00039 0.00005 2.10877 A12 2.09401 -0.00005 0.00010 -0.00016 -0.00006 2.09395 A13 2.08046 -0.00005 0.00022 -0.00022 0.00000 2.08046 A14 2.09380 -0.00004 0.00007 -0.00011 -0.00004 2.09376 A15 2.08402 0.00007 -0.00033 0.00035 0.00002 2.08404 A16 2.10536 -0.00004 0.00026 -0.00023 0.00003 2.10538 A17 2.10464 -0.00012 0.00028 -0.00035 -0.00006 2.10458 A18 2.10564 0.00001 0.00017 -0.00010 0.00006 2.10571 A19 2.07290 0.00011 -0.00046 0.00046 0.00000 2.07290 A20 2.08764 0.00019 -0.00040 0.00058 0.00015 2.08779 A21 2.08442 -0.00000 0.00053 -0.00033 0.00019 2.08461 A22 2.11108 -0.00019 -0.00012 -0.00020 -0.00033 2.11075 A23 2.08153 -0.00008 0.00037 -0.00038 -0.00004 2.08149 A24 2.05994 -0.00002 0.00011 -0.00028 -0.00016 2.05978 A25 2.14171 0.00009 -0.00046 0.00065 0.00020 2.14192 A26 1.86004 0.00001 0.00019 0.00073 0.00093 1.86096 A27 2.13969 -0.00002 0.00166 -0.00089 0.00077 2.14046 A28 2.01864 0.00022 0.00178 -0.00028 0.00150 2.02014 A29 2.12485 -0.00020 -0.00356 0.00118 -0.00237 2.12248 A30 2.14569 -0.00157 -0.00425 -0.00019 -0.00443 2.14126 A31 2.18622 -0.00217 -0.00062 -0.00321 -0.00384 2.18238 A32 2.03846 0.00067 0.00409 -0.00112 0.00296 2.04142 A33 2.05845 0.00149 -0.00336 0.00420 0.00082 2.05927 A34 2.10412 -0.00080 0.00252 -0.00262 -0.00011 2.10401 A35 2.10017 0.00060 -0.00615 0.00412 -0.00203 2.09813 A36 2.07864 0.00020 0.00361 -0.00158 0.00202 2.08065 A37 2.12410 -0.00062 0.00142 -0.00175 -0.00034 2.12376 A38 2.08088 -0.00037 0.00298 -0.00268 0.00029 2.08117 A39 2.07820 0.00099 -0.00437 0.00441 0.00004 2.07824 A40 2.05001 0.00118 -0.00389 0.00406 0.00013 2.05014 A41 2.10968 -0.00041 0.00136 -0.00144 -0.00011 2.10957 A42 2.12346 -0.00077 0.00255 -0.00257 -0.00005 2.12341 A43 2.11757 -0.00059 0.00264 -0.00231 0.00033 2.11790 A44 2.08214 0.00077 -0.00377 0.00364 -0.00013 2.08201 A45 2.08347 -0.00018 0.00114 -0.00133 -0.00020 2.08328 A46 2.11193 -0.00066 0.00066 -0.00159 -0.00093 2.11100 A47 2.06393 0.00090 -0.00317 0.00363 0.00046 2.06439 A48 2.10729 -0.00024 0.00250 -0.00204 0.00046 2.10775 A49 1.94478 -0.00004 0.00053 -0.00033 0.00019 1.94496 A50 1.94212 0.00020 -0.00216 0.00158 -0.00058 1.94153 A51 1.94807 -0.00025 0.00230 -0.00181 0.00049 1.94855 A52 1.87566 0.00004 -0.00228 0.00129 -0.00099 1.87466 A53 1.88289 0.00001 0.00169 -0.00090 0.00078 1.88367 A54 1.86659 0.00004 -0.00013 0.00023 0.00011 1.86670 D1 3.13935 -0.00012 0.00195 -0.00008 0.00187 3.14123 D2 -1.07262 0.00011 -0.00064 0.00191 0.00128 -1.07134 D3 1.06321 0.00013 -0.00076 0.00209 0.00133 1.06454 D4 -0.00140 0.00013 -0.00350 0.00242 -0.00108 -0.00248 D5 -3.13862 -0.00011 -0.00242 0.00054 -0.00188 -3.14050 D6 -3.14072 -0.00022 -0.00492 0.00222 -0.00271 3.13976 D7 0.00218 -0.00016 -0.00072 -0.00073 -0.00145 0.00072 D8 -0.00370 0.00004 -0.00606 0.00418 -0.00187 -0.00557 D9 3.13920 0.00009 -0.00185 0.00123 -0.00062 3.13858 D10 -3.13566 -0.00008 0.00688 -0.00483 0.00205 -3.13361 D11 0.00943 -0.00045 -0.00103 -0.00134 -0.00237 0.00706 D12 0.01004 -0.00030 0.00790 -0.00660 0.00130 0.01134 D13 -3.12806 -0.00068 -0.00001 -0.00311 -0.00312 -3.13117 D14 -0.00232 0.00015 0.00067 0.00025 0.00092 -0.00140 D15 -3.13920 -0.00004 0.00326 -0.00315 0.00011 -3.13910 D16 3.13798 0.00010 -0.00350 0.00318 -0.00032 3.13766 D17 0.00109 -0.00009 -0.00091 -0.00023 -0.00114 -0.00004 D18 0.00187 -0.00006 0.00281 -0.00221 0.00060 0.00247 D19 -3.13573 -0.00029 0.00203 -0.00316 -0.00113 -3.13686 D20 3.13870 0.00013 0.00019 0.00123 0.00143 3.14012 D21 0.00109 -0.00010 -0.00059 0.00028 -0.00030 0.00079 D22 0.00456 -0.00021 -0.00085 -0.00029 -0.00114 0.00343 D23 -3.12698 -0.00058 0.00388 -0.00581 -0.00192 -3.12890 D24 -3.14094 0.00001 -0.00008 0.00064 0.00056 -3.14038 D25 0.01070 -0.00036 0.00465 -0.00488 -0.00022 0.01047 D26 -0.01046 0.00039 -0.00449 0.00467 0.00018 -0.01027 D27 3.12747 0.00078 0.00381 0.00101 0.00482 3.13229 D28 3.12093 0.00077 -0.00930 0.01028 0.00098 3.12191 D29 -0.02433 0.00116 -0.00100 0.00662 0.00562 -0.01871 D30 3.14124 0.00128 0.02843 -0.00610 0.02234 -3.11961 D31 -0.00492 0.00031 0.01675 -0.00499 0.01175 0.00683 D32 0.00983 0.00090 0.03323 -0.01171 0.02154 0.03137 D33 -3.13633 -0.00007 0.02155 -0.01059 0.01095 -3.12538 D34 3.11359 0.00177 0.00262 0.00607 0.00869 3.12227 D35 -0.02438 0.00138 -0.00559 0.00969 0.00411 -0.02027 D36 -3.08929 -0.00063 0.01389 -0.00866 0.00525 -3.08403 D37 0.05715 0.00038 0.02631 -0.00984 0.01644 0.07359 D38 0.30965 0.00137 0.05334 0.01988 0.07321 0.38285 D39 -2.84370 0.00098 0.06132 0.00648 0.06782 -2.77588 D40 -3.14097 -0.00019 0.00472 -0.00657 -0.00185 3.14036 D41 0.02552 -0.00001 0.00617 -0.00269 0.00345 0.02896 D42 0.01249 0.00022 -0.00344 0.00700 0.00357 0.01607 D43 -3.10420 0.00040 -0.00200 0.01088 0.00887 -3.09533 D44 3.13392 0.00017 -0.00625 0.00647 0.00021 3.13413 D45 0.00083 0.00021 -0.00568 0.00760 0.00191 0.00274 D46 -0.01853 -0.00022 0.00114 -0.00596 -0.00482 -0.02336 D47 3.13155 -0.00019 0.00172 -0.00483 -0.00312 3.12844 D48 0.00465 -0.00017 0.00695 -0.00708 -0.00011 0.00454 D49 -3.13217 0.00001 0.00219 -0.00049 0.00171 -3.13046 D50 3.12165 -0.00034 0.00542 -0.01083 -0.00542 3.11623 D51 -0.01517 -0.00017 0.00067 -0.00424 -0.00360 -0.01877 D52 -0.01561 0.00010 -0.00779 0.00564 -0.00212 -0.01773 D53 3.13490 0.00002 0.00051 0.00007 0.00058 3.13548 D54 3.12121 -0.00008 -0.00298 -0.00096 -0.00393 3.11728 D55 -0.01146 -0.00016 0.00532 -0.00653 -0.00124 -0.01269 D56 0.00952 -0.00010 0.00540 -0.00453 0.00085 0.01038 D57 -3.13081 0.00002 0.00171 -0.00033 0.00137 -3.12944 D58 -3.14107 -0.00002 -0.00296 0.00109 -0.00186 3.14025 D59 0.00179 0.00011 -0.00666 0.00529 -0.00135 0.00044 D60 3.02120 -0.00007 -0.00210 0.00121 -0.00091 3.02029 D61 -1.16893 0.00009 -0.00612 0.00370 -0.00243 -1.17136 D62 0.91485 0.00011 -0.00619 0.00385 -0.00237 0.91248 D63 -0.11109 -0.00016 0.00651 -0.00462 0.00190 -0.10919 D64 1.98196 -0.00000 0.00249 -0.00214 0.00037 1.98234 D65 -2.21744 0.00002 0.00242 -0.00199 0.00044 -2.21700 D66 0.00760 0.00015 -0.00220 0.00487 0.00266 0.01026 D67 3.14049 0.00012 -0.00281 0.00374 0.00091 3.14140 D68 -3.13526 0.00003 0.00146 0.00067 0.00214 -3.13312 D69 -0.00237 -0.00000 0.00086 -0.00046 0.00040 -0.00198 Item Value Threshold Converged? Maximum Force 0.003821 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.259814 0.001800 NO RMS Displacement 0.063401 0.001200 NO Predicted change in Energy=-1.947031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045476 0.232905 -0.015250 2 8 0 0.025040 0.180894 1.399882 3 6 0 1.213632 0.037962 2.050201 4 6 0 2.458424 -0.065189 1.438472 5 6 0 3.628997 -0.208285 2.205616 6 6 0 3.550157 -0.246038 3.582960 7 6 0 2.299764 -0.145005 4.234918 8 6 0 1.118590 -0.008080 3.466029 9 8 0 -0.097777 0.082136 4.017903 10 1 0 0.031053 0.013466 5.007041 11 6 0 2.247242 -0.171581 5.683494 12 7 0 1.137458 -0.107658 6.341805 13 6 0 1.089127 -0.065326 7.747251 14 6 0 2.142798 0.345401 8.577454 15 6 0 1.992249 0.351872 9.959318 16 6 0 0.799763 -0.051360 10.570629 17 6 0 -0.249907 -0.443215 9.738205 18 6 0 -0.113317 -0.445557 8.352261 19 1 0 -0.934206 -0.751703 7.715035 20 1 0 -1.191236 -0.750419 10.180244 21 6 0 0.658933 -0.044463 12.074070 22 1 0 -0.367065 -0.268800 12.380624 23 1 0 1.312968 -0.796153 12.538872 24 1 0 0.933456 0.924616 12.500534 25 1 0 2.816826 0.683237 10.580356 26 1 0 3.072603 0.687273 8.146826 27 1 0 3.212334 -0.264757 6.192923 28 1 0 4.447761 -0.351829 4.186594 29 1 0 4.588681 -0.284421 1.704368 30 1 0 2.535039 -0.033296 0.357490 31 1 0 -0.994725 0.347690 -0.324677 32 1 0 0.626584 1.090687 -0.380175 33 1 0 0.455482 -0.688655 -0.449867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416234 0.000000 3 C 2.380899 1.362386 0.000000 4 C 2.832752 2.446099 1.390812 0.000000 5 C 4.238929 3.713378 2.432854 1.406851 0.000000 6 C 5.045720 4.168279 2.808799 2.413176 1.380115 7 C 4.825822 3.649385 2.446660 2.802080 2.426712 8 C 3.650883 2.345320 1.419761 2.430927 2.816180 9 O 4.038511 2.622761 2.365079 3.634465 4.154224 10 H 5.027103 3.611047 3.184649 4.316595 4.565342 11 C 6.122668 4.838569 3.783262 4.251603 3.742490 12 N 6.459145 5.073790 4.294750 5.078330 4.829695 13 C 7.838021 6.440652 5.699346 6.455669 6.097630 14 C 8.845675 7.485286 6.600219 7.157742 6.566252 15 C 10.163468 8.784253 7.953547 8.543774 7.944345 16 C 10.616524 9.206342 8.530941 9.281575 8.831909 17 C 9.781323 8.366167 7.840847 8.738623 8.475906 18 C 8.396473 6.981916 6.458369 7.386407 7.200170 19 H 7.854078 6.455312 6.109593 7.167739 7.174386 20 H 10.317193 8.912993 8.514842 9.497797 9.333984 21 C 12.108052 10.695369 10.039543 10.786777 10.307012 22 H 12.412880 10.996939 10.455158 11.302899 10.931741 23 H 12.659837 11.255687 10.522255 11.183259 10.605931 24 H 12.566296 11.162563 10.491620 11.210462 10.702090 25 H 10.961298 9.608722 8.703457 9.179469 8.461129 26 H 8.717191 7.420601 6.406731 6.778306 6.034034 27 H 6.986993 5.773275 4.609620 4.817989 4.009416 28 H 6.113716 5.254524 3.895601 3.404674 2.148314 29 H 4.885226 4.597396 3.408003 2.157953 1.085376 30 H 2.531348 2.726271 2.148596 1.084162 2.154747 31 H 1.091301 2.010433 3.257732 3.899153 5.300028 32 H 1.098475 2.087626 2.712856 2.828279 4.169908 33 H 1.098304 2.088771 2.711661 2.822465 4.165758 6 7 8 9 10 6 C 0.000000 7 C 1.413768 0.000000 8 C 2.445980 1.416020 0.000000 9 O 3.688401 2.418035 1.338750 0.000000 10 H 3.805186 2.401736 1.886244 0.999853 0.000000 11 C 2.472928 1.449771 2.493539 2.887504 2.324504 12 N 3.667628 2.406517 2.877562 2.638626 1.737929 13 C 4.840521 3.715975 4.281706 3.916443 2.938449 14 C 5.222588 4.372957 5.224999 5.087139 4.161429 15 C 6.591094 5.754147 6.561680 6.304076 5.337215 16 C 7.511996 6.511528 7.111882 6.615256 5.616817 17 C 7.236464 6.072555 6.434463 5.746390 4.761451 18 C 6.017231 4.781820 5.058086 4.366389 3.379651 19 H 6.118762 4.789349 4.777133 3.881196 2.974970 20 H 8.139986 6.921020 7.139121 6.313735 5.370247 21 C 8.972110 8.009666 8.620382 8.092618 7.095104 22 H 9.630370 8.572037 9.041302 8.374412 7.389716 23 H 9.247487 8.387695 9.109080 8.681504 7.682921 24 H 9.366999 8.445785 9.084408 8.586515 7.602431 25 H 7.096822 6.420119 7.346807 7.205694 6.266656 26 H 4.682734 4.073449 5.119721 5.240754 4.423041 27 H 2.631802 2.163541 3.447550 3.975913 3.406505 28 H 1.086858 2.158472 3.423560 4.569322 4.507092 29 H 2.146885 3.415005 3.901455 5.239246 5.636342 30 H 3.388123 3.886165 3.416135 4.510396 5.281141 31 H 6.023130 5.646797 4.354552 4.442188 5.439774 32 H 5.102995 5.062169 4.030217 4.570008 5.526044 33 H 5.102609 5.064004 4.029533 4.567404 5.518238 11 12 13 14 15 11 C 0.000000 12 N 1.291929 0.000000 13 C 2.368884 1.406913 0.000000 14 C 2.941629 2.492808 1.402909 0.000000 15 C 4.315286 3.745428 2.425474 1.390056 0.000000 16 C 5.098405 4.242659 2.838202 2.435961 1.399400 17 C 4.769719 3.684143 2.428932 2.773859 2.389208 18 C 3.573460 2.391766 1.398743 2.401328 2.766213 19 H 3.819072 2.567556 2.136826 3.378661 3.849522 20 H 5.690250 4.535369 3.404242 3.858178 3.376157 21 C 6.586224 5.752551 4.348203 3.818399 2.531203 22 H 7.189965 6.225503 4.861074 4.597908 3.437196 23 H 6.946882 6.237665 4.852200 4.205306 2.904046 24 H 7.028493 6.247971 4.857769 4.145908 2.811913 25 H 5.003439 4.627214 3.401732 2.140109 1.084167 26 H 2.736212 2.763114 2.158760 1.080211 2.136536 27 H 1.095265 2.086135 2.638885 2.683689 4.006815 28 H 2.667486 3.957608 4.903140 5.007857 6.312612 29 H 4.618281 5.783426 6.986510 7.322454 8.677011 30 H 5.335566 6.145794 7.529957 8.238025 9.624867 31 H 6.846759 7.013952 8.346798 9.438855 10.708995 32 H 6.402182 6.847047 8.222249 9.115562 10.455430 33 H 6.410607 6.850508 8.245167 9.241689 10.573338 16 17 18 19 20 16 C 0.000000 17 C 1.395810 0.000000 18 C 2.431103 1.392661 0.000000 19 H 3.413435 2.157927 1.083347 0.000000 20 H 2.145964 1.084378 2.143916 2.478572 0.000000 21 C 1.510039 2.537963 3.822187 4.694621 2.740087 22 H 2.164451 2.650759 4.040216 4.724676 2.398518 23 H 2.166121 3.226589 4.436770 5.321764 3.440386 24 H 2.166780 3.301782 4.492357 5.403628 3.564239 25 H 2.146688 3.373864 3.850237 4.933493 4.275515 26 H 3.403851 3.853513 3.387564 4.279207 4.937821 27 H 5.003033 4.958627 3.969305 4.443842 5.960372 28 H 7.358945 7.273020 6.177782 6.447896 8.238993 29 H 9.644729 9.379749 8.144276 8.176109 10.269619 30 H 10.359522 9.793966 8.432087 8.166103 10.530237 31 H 11.049304 10.121358 8.757589 8.114758 10.563987 32 H 11.011556 10.271452 8.897356 8.447657 10.872746 33 H 11.044274 10.215411 8.823835 8.282562 10.757079 21 22 23 24 25 21 C 0.000000 22 H 1.094063 0.000000 23 H 1.099472 1.767951 0.000000 24 H 1.093777 1.769173 1.762539 0.000000 25 H 2.723459 3.779484 2.878536 2.700450 0.000000 26 H 4.667386 5.538090 4.958522 4.856651 2.446939 27 H 6.415316 7.148409 6.645378 6.811303 4.506073 28 H 8.755682 9.504292 8.932239 9.115988 6.679184 29 H 11.091944 11.770391 11.330431 11.462096 9.102692 30 H 11.865839 12.370667 12.266274 12.285608 10.251820 31 H 12.514683 12.735725 13.118869 12.982170 11.556827 32 H 12.505912 12.871424 13.074138 12.885434 11.184652 33 H 12.542144 12.863683 13.017457 13.059248 11.363268 26 27 28 29 30 26 H 0.000000 27 H 2.177986 0.000000 28 H 4.319054 2.357799 0.000000 29 H 6.689390 4.694874 2.487137 0.000000 30 H 7.841042 5.879165 4.292086 2.468722 0.000000 31 H 9.403448 7.781616 7.103629 5.974196 3.615209 32 H 8.880062 7.192285 6.126797 4.683424 2.334458 33 H 9.090964 7.204622 6.127684 4.678405 2.325055 31 32 33 31 H 0.000000 32 H 1.784311 0.000000 33 H 1.786837 1.788908 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.527094 -1.579576 -0.214351 2 8 0 4.112845 -1.515088 -0.176135 3 6 0 3.533608 -0.289539 -0.039714 4 6 0 4.217846 0.916409 0.069223 5 6 0 3.520917 2.130976 0.204672 6 6 0 2.141022 2.134888 0.229007 7 6 0 1.416274 0.925762 0.121797 8 6 0 2.114248 -0.299487 -0.007463 9 8 0 1.491334 -1.480641 -0.102884 10 1 0 0.511081 -1.292685 -0.043878 11 6 0 -0.033034 0.960208 0.134258 12 7 0 -0.756054 -0.108154 0.064074 13 6 0 -2.161391 -0.072160 0.008051 14 6 0 -2.922886 1.029094 -0.410896 15 6 0 -4.311163 0.961667 -0.430816 16 6 0 -4.996770 -0.191729 -0.033397 17 6 0 -4.232634 -1.289137 0.366699 18 6 0 -2.841081 -1.235890 0.382533 19 1 0 -2.257232 -2.093288 0.694990 20 1 0 -4.733288 -2.202047 0.669711 21 6 0 -6.505812 -0.242167 -0.054930 22 1 0 -6.875502 -1.247776 0.166551 23 1 0 -6.937847 0.439104 0.692102 24 1 0 -6.905605 0.056731 -1.028159 25 1 0 -4.878389 1.821757 -0.768334 26 1 0 -2.433976 1.931160 -0.748684 27 1 0 -0.484560 1.954176 0.222329 28 1 0 1.591297 3.067147 0.328784 29 1 0 4.078045 3.058934 0.285556 30 1 0 5.301735 0.928049 0.047859 31 1 0 5.774693 -2.636540 -0.325969 32 1 0 5.934531 -1.022014 -1.068615 33 1 0 5.976534 -1.195700 0.711346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3402491 0.1580445 0.1426685 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.6713416241 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001611 0.000114 -0.000031 Ang= 0.19 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) = -785.817600449 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000028842 0.000510459 0.000149101 2 8 -0.000205844 -0.000191537 0.000046703 3 6 -0.000260292 -0.000311614 -0.000051867 4 6 0.000016538 0.000290833 -0.000143651 5 6 0.000126513 0.000088998 0.000100615 6 6 0.000150460 0.000080901 -0.000018410 7 6 0.000020736 0.000092202 -0.000321067 8 6 0.000047476 -0.000049499 -0.000045088 9 8 -0.000481679 -0.000344030 0.000440711 10 1 0.000060012 0.000751792 -0.000270602 11 6 0.000169183 -0.001303486 -0.000698806 12 7 -0.001014684 0.002665822 -0.000198112 13 6 -0.000455985 -0.002745303 -0.001114554 14 6 0.000478502 0.000635582 0.001543410 15 6 0.001296064 -0.000224358 -0.001209864 16 6 -0.000395112 0.001154749 0.001848286 17 6 -0.001471034 -0.001170578 -0.001973296 18 6 -0.001950506 -0.000394696 0.001623536 19 1 -0.001848165 -0.000621166 -0.000707328 20 1 -0.002167359 -0.000637666 0.000499757 21 6 0.000444897 -0.003036619 -0.000107933 22 1 -0.000339019 0.000155521 0.000034294 23 1 -0.000515366 0.000724906 -0.000302168 24 1 0.000378334 0.001710279 0.000582481 25 1 0.002506226 0.001004668 0.001030185 26 1 0.003621884 0.001770468 -0.001653702 27 1 0.001245722 -0.000045069 0.001046289 28 1 0.000276290 -0.000024352 0.000126718 29 1 0.000208804 -0.000102973 -0.000056364 30 1 -0.000003864 -0.000040607 -0.000018289 31 1 -0.000160072 -0.000223704 -0.000014492 32 1 0.000246022 0.000092626 -0.000089254 33 1 -0.000053524 -0.000262549 -0.000077239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621884 RMS 0.001007103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004337223 RMS 0.000935950 Search for a local minimum. Step number 4 out of a maximum of 167 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= -2.12D-04 DEPred=-1.95D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.9240D-01 3.2871D-01 Trust test= 1.09D+00 RLast= 1.10D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00319 0.00630 0.01448 0.01477 0.01597 Eigenvalues --- 0.01751 0.01921 0.01948 0.01966 0.01987 Eigenvalues --- 0.02027 0.02045 0.02051 0.02080 0.02094 Eigenvalues --- 0.02099 0.02114 0.02119 0.02130 0.02144 Eigenvalues --- 0.02152 0.02184 0.02219 0.02292 0.03155 Eigenvalues --- 0.06814 0.07085 0.07155 0.10029 0.10676 Eigenvalues --- 0.15809 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16080 0.16294 Eigenvalues --- 0.21940 0.22003 0.22084 0.22952 0.23460 Eigenvalues --- 0.24478 0.24753 0.24919 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25071 0.25124 0.31324 Eigenvalues --- 0.33752 0.33774 0.33795 0.33918 0.34140 Eigenvalues --- 0.34263 0.34618 0.34627 0.34759 0.34943 Eigenvalues --- 0.35080 0.35280 0.35492 0.38144 0.38333 Eigenvalues --- 0.40119 0.40484 0.40864 0.41418 0.42906 Eigenvalues --- 0.43025 0.43885 0.44271 0.44484 0.45582 Eigenvalues --- 0.46127 0.47131 0.47631 0.48154 0.52374 Eigenvalues --- 0.57276 0.67246 0.78335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.71762801D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.73928 -0.58547 0.32475 Iteration 1 RMS(Cart)= 0.14677599 RMS(Int)= 0.00766457 Iteration 2 RMS(Cart)= 0.03110666 RMS(Int)= 0.00025541 Iteration 3 RMS(Cart)= 0.00046696 RMS(Int)= 0.00003317 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67629 0.00004 -0.00001 0.00010 0.00009 2.67638 R2 2.06226 0.00013 -0.00008 0.00013 0.00005 2.06231 R3 2.07582 0.00023 0.00007 0.00015 0.00022 2.07603 R4 2.07549 0.00023 -0.00039 0.00034 -0.00005 2.07544 R5 2.57454 0.00011 -0.00024 -0.00004 -0.00028 2.57426 R6 2.62825 0.00036 0.00005 0.00021 0.00026 2.62851 R7 2.68296 0.00006 0.00004 0.00001 0.00006 2.68301 R8 2.65856 0.00041 -0.00011 0.00031 0.00019 2.65876 R9 2.04877 0.00002 -0.00001 0.00005 0.00004 2.04881 R10 2.60804 0.00009 0.00004 0.00023 0.00026 2.60830 R11 2.05106 0.00022 -0.00011 0.00020 0.00009 2.05115 R12 2.67163 0.00031 -0.00030 -0.00004 -0.00034 2.67129 R13 2.05386 0.00030 -0.00013 0.00024 0.00011 2.05397 R14 2.67589 0.00029 -0.00034 -0.00058 -0.00091 2.67498 R15 2.73967 0.00025 0.00011 0.00059 0.00071 2.74038 R16 2.52987 0.00048 0.00016 0.00013 0.00029 2.53016 R17 1.88945 -0.00031 -0.00083 -0.00055 -0.00138 1.88807 R18 2.44139 0.00122 -0.00104 0.00007 -0.00097 2.44042 R19 2.06975 0.00159 -0.00001 0.00274 0.00273 2.07248 R20 2.65868 0.00006 -0.00069 -0.00218 -0.00287 2.65581 R21 2.65111 0.00366 -0.00195 0.00082 -0.00112 2.64999 R22 2.64324 0.00385 0.00004 0.00223 0.00227 2.64551 R23 2.62683 0.00050 0.00086 0.00159 0.00246 2.62928 R24 2.04130 0.00434 -0.00120 0.00492 0.00372 2.04502 R25 2.64448 0.00412 -0.00118 0.00171 0.00053 2.64501 R26 2.04878 0.00280 -0.00108 0.00262 0.00154 2.05031 R27 2.63770 0.00413 0.00069 0.00347 0.00415 2.64185 R28 2.85356 0.00021 0.00008 0.00070 0.00078 2.85434 R29 2.63175 -0.00007 -0.00058 -0.00009 -0.00067 2.63107 R30 2.04918 0.00227 -0.00067 0.00204 0.00136 2.05054 R31 2.04723 0.00199 -0.00063 0.00176 0.00113 2.04835 R32 2.06748 0.00030 -0.00007 0.00031 0.00024 2.06772 R33 2.07770 -0.00093 0.00122 -0.00112 0.00010 2.07780 R34 2.06694 0.00184 -0.00183 0.00225 0.00041 2.06735 A1 1.84775 -0.00005 -0.00012 -0.00001 -0.00013 1.84762 A2 1.94794 0.00012 -0.00008 0.00027 0.00019 1.94812 A3 1.94978 -0.00012 0.00005 -0.00033 -0.00028 1.94950 A4 1.90489 0.00021 -0.00078 0.00079 0.00001 1.90490 A5 1.90909 -0.00017 0.00078 -0.00072 0.00006 1.90915 A6 1.90316 0.00001 0.00014 0.00001 0.00015 1.90331 A7 2.05808 -0.00007 0.00029 -0.00022 0.00008 2.05816 A8 2.18789 0.00011 0.00017 0.00008 0.00025 2.18815 A9 2.00536 -0.00003 -0.00002 0.00036 0.00033 2.00569 A10 2.08993 -0.00008 -0.00015 -0.00044 -0.00058 2.08935 A11 2.10877 0.00012 0.00018 0.00026 0.00044 2.10921 A12 2.09395 -0.00006 -0.00015 -0.00020 -0.00035 2.09360 A13 2.08046 -0.00006 -0.00004 -0.00005 -0.00009 2.08037 A14 2.09376 -0.00003 -0.00011 0.00003 -0.00009 2.09367 A15 2.08404 0.00007 0.00010 0.00003 0.00013 2.08417 A16 2.10538 -0.00004 0.00002 -0.00005 -0.00003 2.10535 A17 2.10458 -0.00015 -0.00018 -0.00059 -0.00077 2.10381 A18 2.10571 0.00003 0.00011 0.00029 0.00040 2.10610 A19 2.07290 0.00013 0.00008 0.00030 0.00037 2.07327 A20 2.08779 0.00023 0.00042 0.00065 0.00107 2.08886 A21 2.08461 0.00006 0.00028 0.00123 0.00151 2.08612 A22 2.11075 -0.00029 -0.00071 -0.00185 -0.00257 2.10818 A23 2.08149 -0.00008 -0.00020 0.00012 -0.00008 2.08141 A24 2.05978 0.00001 -0.00049 0.00069 0.00019 2.05997 A25 2.14192 0.00007 0.00070 -0.00081 -0.00012 2.14179 A26 1.86096 -0.00005 0.00256 -0.00217 0.00039 1.86136 A27 2.14046 -0.00006 0.00147 0.00123 0.00267 2.14313 A28 2.02014 0.00038 0.00315 0.00540 0.00852 2.02865 A29 2.12248 -0.00033 -0.00471 -0.00657 -0.01132 2.11116 A30 2.14126 -0.00223 -0.00903 -0.01714 -0.02618 2.11509 A31 2.18238 -0.00273 -0.00842 -0.01467 -0.02312 2.15925 A32 2.04142 0.00105 0.00586 0.01046 0.01626 2.05768 A33 2.05927 0.00167 0.00239 0.00419 0.00655 2.06582 A34 2.10401 -0.00089 -0.00062 -0.00169 -0.00234 2.10168 A35 2.09813 0.00054 -0.00365 -0.00419 -0.00790 2.09023 A36 2.08065 0.00035 0.00398 0.00581 0.00974 2.09040 A37 2.12376 -0.00066 -0.00102 -0.00120 -0.00221 2.12155 A38 2.08117 -0.00039 0.00021 -0.00047 -0.00027 2.08089 A39 2.07824 0.00105 0.00078 0.00167 0.00244 2.08068 A40 2.05014 0.00124 0.00092 0.00159 0.00251 2.05265 A41 2.10957 -0.00040 -0.00048 -0.00024 -0.00071 2.10886 A42 2.12341 -0.00084 -0.00051 -0.00132 -0.00183 2.12159 A43 2.11790 -0.00059 0.00033 0.00027 0.00059 2.11848 A44 2.08201 0.00077 0.00033 0.00018 0.00051 2.08252 A45 2.08328 -0.00018 -0.00066 -0.00045 -0.00111 2.08217 A46 2.11100 -0.00077 -0.00223 -0.00317 -0.00541 2.10559 A47 2.06439 0.00097 0.00151 0.00255 0.00406 2.06845 A48 2.10775 -0.00021 0.00069 0.00062 0.00130 2.10905 A49 1.94496 -0.00006 0.00036 -0.00018 0.00019 1.94515 A50 1.94153 0.00026 -0.00109 0.00122 0.00013 1.94166 A51 1.94855 -0.00028 0.00081 -0.00079 0.00002 1.94858 A52 1.87466 0.00009 -0.00204 0.00080 -0.00124 1.87342 A53 1.88367 -0.00002 0.00163 -0.00106 0.00057 1.88424 A54 1.86670 0.00003 0.00028 0.00002 0.00030 1.86700 D1 3.14123 -0.00016 0.00410 0.00107 0.00517 -3.13679 D2 -1.07134 0.00013 0.00305 0.00216 0.00521 -1.06613 D3 1.06454 0.00015 0.00321 0.00213 0.00534 1.06988 D4 -0.00248 0.00008 -0.00303 -0.00007 -0.00310 -0.00559 D5 -3.14050 -0.00003 -0.00277 -0.00143 -0.00420 3.13849 D6 3.13976 -0.00002 -0.00283 0.00032 -0.00251 3.13724 D7 0.00072 -0.00007 -0.00183 -0.00080 -0.00263 -0.00191 D8 -0.00557 0.00009 -0.00311 0.00174 -0.00137 -0.00694 D9 3.13858 0.00005 -0.00211 0.00063 -0.00149 3.13709 D10 -3.13361 -0.00012 0.00383 -0.00160 0.00223 -3.13138 D11 0.00706 -0.00017 0.00006 -0.00252 -0.00247 0.00459 D12 0.01134 -0.00022 0.00409 -0.00288 0.00120 0.01254 D13 -3.13117 -0.00027 0.00031 -0.00381 -0.00350 -3.13467 D14 -0.00140 0.00005 0.00047 0.00023 0.00070 -0.00070 D15 -3.13910 -0.00007 -0.00071 -0.00114 -0.00185 -3.14095 D16 3.13766 0.00009 -0.00052 0.00134 0.00081 3.13847 D17 -0.00004 -0.00003 -0.00170 -0.00004 -0.00174 -0.00178 D18 0.00247 -0.00006 0.00118 -0.00103 0.00014 0.00261 D19 -3.13686 -0.00015 -0.00060 -0.00116 -0.00176 -3.13862 D20 3.14012 0.00006 0.00237 0.00036 0.00272 -3.14034 D21 0.00079 -0.00002 0.00059 0.00023 0.00082 0.00161 D22 0.00343 -0.00007 -0.00014 -0.00014 -0.00028 0.00314 D23 -3.12890 -0.00028 0.00079 -0.00320 -0.00242 -3.13132 D24 -3.14038 0.00001 0.00160 -0.00002 0.00158 -3.13880 D25 0.01047 -0.00020 0.00253 -0.00308 -0.00055 0.00992 D26 -0.01027 0.00021 -0.00248 0.00209 -0.00039 -0.01067 D27 3.13229 0.00026 0.00148 0.00306 0.00454 3.13683 D28 3.12191 0.00042 -0.00341 0.00521 0.00180 3.12371 D29 -0.01871 0.00048 0.00055 0.00618 0.00673 -0.01199 D30 -3.11961 0.00024 0.03048 -0.00646 0.02404 -3.09557 D31 0.00683 0.00003 0.01803 -0.00222 0.01580 0.02262 D32 0.03137 0.00003 0.03142 -0.00957 0.02186 0.05323 D33 -3.12538 -0.00019 0.01897 -0.00534 0.01361 -3.11176 D34 3.12227 0.00069 0.00462 0.00613 0.01075 3.13303 D35 -0.02027 0.00064 0.00071 0.00518 0.00588 -0.01439 D36 -3.08403 -0.00052 0.01593 -0.00778 0.00817 -3.07586 D37 0.07359 -0.00030 0.02902 -0.01237 0.01662 0.09021 D38 0.38285 0.00111 0.16198 0.07280 0.23474 0.61759 D39 -2.77588 0.00078 0.14807 0.07144 0.21956 -2.55632 D40 3.14036 -0.00015 -0.00505 -0.00074 -0.00558 3.13478 D41 0.02896 -0.00001 0.00731 0.00198 0.00938 0.03834 D42 0.01607 0.00018 0.00899 0.00058 0.00958 0.02565 D43 -3.09533 0.00032 0.02135 0.00330 0.02454 -3.07078 D44 3.13413 0.00017 0.00142 -0.00032 0.00129 3.13542 D45 0.00274 0.00019 0.00551 0.00033 0.00600 0.00874 D46 -0.02336 -0.00018 -0.01154 -0.00178 -0.01337 -0.03672 D47 3.12844 -0.00015 -0.00745 -0.00113 -0.00866 3.11978 D48 0.00454 -0.00016 -0.00143 -0.00013 -0.00150 0.00304 D49 -3.13046 0.00000 0.00376 0.00080 0.00457 -3.12589 D50 3.11623 -0.00030 -0.01377 -0.00300 -0.01676 3.09947 D51 -0.01877 -0.00013 -0.00859 -0.00207 -0.01069 -0.02946 D52 -0.01773 0.00012 -0.00369 0.00088 -0.00285 -0.02058 D53 3.13548 0.00001 0.00138 -0.00181 -0.00046 3.13502 D54 3.11728 -0.00005 -0.00888 -0.00004 -0.00893 3.10835 D55 -0.01269 -0.00015 -0.00381 -0.00274 -0.00654 -0.01923 D56 0.01038 -0.00012 0.00114 -0.00211 -0.00099 0.00938 D57 -3.12944 0.00001 0.00285 0.00038 0.00324 -3.12620 D58 3.14025 -0.00000 -0.00397 0.00061 -0.00340 3.13685 D59 0.00044 0.00013 -0.00227 0.00310 0.00083 0.00127 D60 3.02029 -0.00011 -0.00171 -0.00119 -0.00289 3.01740 D61 -1.17136 0.00013 -0.00478 0.00052 -0.00425 -1.17562 D62 0.91248 0.00015 -0.00462 0.00084 -0.00377 0.90871 D63 -0.10919 -0.00024 0.00359 -0.00402 -0.00043 -0.10963 D64 1.98234 0.00001 0.00052 -0.00230 -0.00179 1.98054 D65 -2.21700 0.00003 0.00068 -0.00199 -0.00131 -2.21831 D66 0.01026 0.00013 0.00660 0.00259 0.00922 0.01948 D67 3.14140 0.00011 0.00241 0.00194 0.00441 -3.13738 D68 -3.13312 0.00001 0.00490 0.00010 0.00499 -3.12813 D69 -0.00198 -0.00001 0.00071 -0.00055 0.00018 -0.00179 Item Value Threshold Converged? Maximum Force 0.004337 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.668142 0.001800 NO RMS Displacement 0.174759 0.001200 NO Predicted change in Energy=-2.994988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114239 0.377080 -0.036433 2 8 0 0.064671 0.315826 1.377653 3 6 0 1.225729 0.070730 2.046659 4 6 0 2.468141 -0.133002 1.455350 5 6 0 3.610130 -0.374436 2.240899 6 6 0 3.505319 -0.410439 3.616698 7 6 0 2.256307 -0.209462 4.247417 8 6 0 1.103617 0.026793 3.460506 9 8 0 -0.109412 0.219469 3.993518 10 1 0 -0.001804 0.145716 4.984085 11 6 0 2.173652 -0.239161 5.694900 12 7 0 1.058904 -0.112875 6.334545 13 6 0 1.026700 -0.068237 7.738860 14 6 0 2.019939 0.538120 8.521356 15 6 0 1.914649 0.549404 9.908678 16 6 0 0.828413 -0.040155 10.565655 17 6 0 -0.167370 -0.623138 9.776369 18 6 0 -0.080128 -0.629421 8.386814 19 1 0 -0.859257 -1.080527 7.783166 20 1 0 -1.029059 -1.075376 10.256382 21 6 0 0.734910 -0.025727 12.073141 22 1 0 -0.228249 -0.413843 12.418015 23 1 0 1.520162 -0.647241 12.527074 24 1 0 0.854980 0.984583 12.475240 25 1 0 2.686854 1.036802 10.494616 26 1 0 2.852043 1.036622 8.041552 27 1 0 3.116826 -0.399290 6.231140 28 1 0 4.380464 -0.593281 4.234820 29 1 0 4.568248 -0.529716 1.755062 30 1 0 2.565131 -0.104461 0.375890 31 1 0 -0.906524 0.584635 -0.361948 32 1 0 0.774183 1.183770 -0.383747 33 1 0 0.449797 -0.573414 -0.472525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416280 0.000000 3 C 2.380868 1.362239 0.000000 4 C 2.833100 2.446252 1.390950 0.000000 5 C 4.239372 3.713749 2.433366 1.406953 0.000000 6 C 5.046284 4.168793 2.809462 2.413325 1.380255 7 C 4.825336 3.648937 2.446209 2.801136 2.426142 8 C 3.651048 2.345468 1.419790 2.430661 2.816209 9 O 4.039228 2.623421 2.365371 3.634599 4.154441 10 H 5.027186 3.611054 3.184483 4.316281 4.565270 11 C 6.121202 4.836779 3.782097 4.251092 3.743246 12 N 6.459243 5.073762 4.295057 5.078672 4.830642 13 C 7.841306 6.444995 5.697375 6.447050 6.082388 14 C 8.768887 7.409789 6.539949 7.111944 6.542600 15 C 10.108234 8.732431 7.906648 8.498870 7.907146 16 C 10.634303 9.226559 8.528977 9.257159 8.783578 17 C 9.867665 8.454225 7.884833 8.742168 8.432951 18 C 8.485395 7.074093 6.510994 7.401710 7.173234 19 H 8.013641 6.620727 6.211286 7.211840 7.154768 20 H 10.457476 9.053370 8.590529 9.517177 9.287699 21 C 12.132158 10.721909 10.038951 10.758861 10.249949 22 H 12.484235 11.068324 10.483982 11.292892 10.876966 23 H 12.683357 11.285190 10.509104 11.124126 10.499894 24 H 12.548295 11.145773 10.475108 11.193269 10.685481 25 H 10.860782 9.513919 8.627639 9.117270 8.424243 26 H 8.554789 7.259238 6.286222 6.700258 6.017753 27 H 6.992907 5.777834 4.615956 4.826994 4.020695 28 H 6.114399 5.255087 3.896320 3.405039 2.148727 29 H 4.885686 4.597780 3.408519 2.158161 1.085422 30 H 2.531554 2.726256 2.148525 1.084184 2.154801 31 H 1.091328 2.010396 3.257605 3.899479 5.300452 32 H 1.098590 2.087885 2.711019 2.825890 4.166457 33 H 1.098278 2.088595 2.713536 2.825664 4.170128 6 7 8 9 10 6 C 0.000000 7 C 1.413587 0.000000 8 C 2.446169 1.415536 0.000000 9 O 3.688503 2.417659 1.338904 0.000000 10 H 3.805124 2.401644 1.886105 0.999121 0.000000 11 C 2.474186 1.450145 2.491631 2.883994 2.320775 12 N 3.668813 2.408154 2.877779 2.637390 1.736581 13 C 4.822124 3.704329 4.280101 3.924426 2.948285 14 C 5.211698 4.345263 5.168492 5.013681 4.093129 15 C 6.560529 5.722104 6.519955 6.260575 5.299751 16 C 7.455933 6.479789 7.110792 6.643787 5.646036 17 C 7.174638 6.051003 6.475179 5.844203 4.856391 18 C 5.971381 4.771782 5.108854 4.474654 3.490779 19 H 6.071079 4.792391 4.874876 4.075989 3.173917 20 H 8.067722 6.902978 7.207428 6.461103 5.508488 21 C 8.906997 7.974356 8.620684 8.127319 7.129295 22 H 9.560477 8.542450 9.066697 8.449104 7.458398 23 H 9.131907 8.323837 9.101126 8.730881 7.735750 24 H 9.351157 8.431283 9.068882 8.570593 7.586512 25 H 7.076026 6.384829 7.280485 7.124002 6.195874 26 H 4.701073 4.037708 5.006270 5.081784 4.276243 27 H 2.643172 2.170641 3.451228 3.974723 3.402650 28 H 1.086915 2.158591 3.423709 4.569220 4.506860 29 H 2.147029 3.414596 3.901527 5.239510 5.636326 30 H 3.388276 3.885244 3.415861 4.510581 5.280834 31 H 6.023634 5.646268 4.354654 4.442839 5.439784 32 H 5.099428 5.058208 4.028076 4.568485 5.522077 33 H 5.107301 5.066932 4.031930 4.570220 5.522290 11 12 13 14 15 11 C 0.000000 12 N 1.291417 0.000000 13 C 2.349997 1.405393 0.000000 14 C 2.935413 2.475788 1.402316 0.000000 15 C 4.294745 3.734345 2.424467 1.391357 0.000000 16 C 5.057027 4.238007 2.833879 2.435835 1.399681 17 C 4.720827 3.689209 2.425935 2.776309 2.393149 18 C 3.532453 2.403335 1.399943 2.406560 2.772152 19 H 3.777206 2.591176 2.140918 3.384481 3.856038 20 H 5.635932 4.546076 3.402704 3.861356 3.380270 21 C 6.541979 5.748395 4.344299 3.818952 2.531296 22 H 7.141423 6.225427 4.856833 4.598318 3.437532 23 H 6.875476 6.232633 4.848271 4.207212 2.905783 24 H 7.014945 6.241324 4.855019 4.146040 2.810608 25 H 4.992868 4.612826 3.401677 2.141778 1.084980 26 H 2.755832 2.729572 2.155043 1.082180 2.145285 27 H 1.096709 2.080329 2.598354 2.706842 3.983658 28 H 2.669692 3.958838 4.878699 5.022603 6.291155 29 H 4.619614 5.784541 6.968599 7.308686 8.642195 30 H 5.335098 6.146086 7.522062 8.188942 9.577302 31 H 6.844819 7.013734 8.353844 9.353045 10.651104 32 H 6.397905 6.848197 8.222410 9.014967 10.374829 33 H 6.412530 6.849768 8.247113 9.197323 10.543997 16 17 18 19 20 16 C 0.000000 17 C 1.398007 0.000000 18 C 2.433110 1.392305 0.000000 19 H 3.416555 2.158882 1.083942 0.000000 20 H 2.148845 1.085100 2.143509 2.479044 0.000000 21 C 1.510452 2.538931 3.823315 4.696579 2.741161 22 H 2.165044 2.650623 4.039677 4.724877 2.398245 23 H 2.166618 3.227185 4.438805 5.324851 3.440620 24 H 2.167327 3.303614 4.493847 5.405446 3.566001 25 H 2.149112 3.379034 3.856853 4.940642 4.280895 26 H 3.409636 3.857621 3.390063 4.280517 4.942566 27 H 4.914655 4.837840 3.862694 4.322280 5.817906 28 H 7.280280 7.168853 6.094033 6.346877 8.108919 29 H 9.583975 9.315373 8.099227 8.130144 10.193137 30 H 10.336906 9.803295 8.452685 8.218691 10.558646 31 H 11.082097 10.236725 8.871173 8.313716 10.748004 32 H 11.017728 10.362402 8.996680 8.630969 11.025777 33 H 11.057537 10.267580 8.875351 8.374199 10.841976 21 22 23 24 25 21 C 0.000000 22 H 1.094188 0.000000 23 H 1.099525 1.767288 0.000000 24 H 1.093995 1.769818 1.762953 0.000000 25 H 2.725948 3.781753 2.885838 2.698399 0.000000 26 H 4.675954 5.544860 4.972847 4.862978 2.458619 27 H 6.319972 7.033290 6.499969 6.783792 4.519343 28 H 8.663224 9.393461 8.771871 9.100726 6.686594 29 H 11.018677 11.692663 11.195574 11.445684 9.075981 30 H 11.839830 12.365738 12.208106 12.268044 10.183610 31 H 12.557798 12.836841 13.173201 12.963651 11.444728 32 H 12.515529 12.939951 13.061331 12.860783 11.046207 33 H 12.560851 12.909347 13.043799 13.047457 11.308201 26 27 28 29 30 26 H 0.000000 27 H 2.325843 0.000000 28 H 4.414053 2.370592 0.000000 29 H 6.702144 4.707325 2.487670 0.000000 30 H 7.755434 5.888569 4.292519 2.468893 0.000000 31 H 9.216829 7.786159 7.104225 5.974667 3.615474 32 H 8.678987 7.193801 6.123261 4.680328 2.333256 33 H 8.991802 7.216820 6.132669 4.682488 2.326879 31 32 33 31 H 0.000000 32 H 1.784436 0.000000 33 H 1.786872 1.789078 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.553296 -1.515568 -0.287794 2 8 0 4.138148 -1.478638 -0.244877 3 6 0 3.537096 -0.271736 -0.050408 4 6 0 4.199376 0.939817 0.117719 5 6 0 3.480898 2.134501 0.307550 6 6 0 2.100956 2.113132 0.327726 7 6 0 1.398911 0.897440 0.162027 8 6 0 2.118044 -0.307815 -0.022233 9 8 0 1.515582 -1.493126 -0.179522 10 1 0 0.532438 -1.324159 -0.123659 11 6 0 -0.051176 0.902212 0.174105 12 7 0 -0.754975 -0.176316 0.078178 13 6 0 -2.158053 -0.126466 0.014805 14 6 0 -2.872200 0.889068 -0.637250 15 6 0 -4.263103 0.866200 -0.664473 16 6 0 -4.991108 -0.157033 -0.046324 17 6 0 -4.270055 -1.176352 0.582560 18 6 0 -2.877946 -1.171802 0.605454 19 1 0 -2.327598 -1.968701 1.092281 20 1 0 -4.806305 -1.991070 1.058073 21 6 0 -6.501205 -0.161103 -0.078808 22 1 0 -6.907885 -1.087400 0.338124 23 1 0 -6.914664 0.671680 0.508116 24 1 0 -6.883186 -0.053832 -1.098323 25 1 0 -4.795752 1.653828 -1.187071 26 1 0 -2.337377 1.672616 -1.157951 27 1 0 -0.531759 1.880792 0.293238 28 1 0 1.534290 3.029540 0.470795 29 1 0 4.021432 3.066979 0.435797 30 1 0 5.282975 0.971292 0.101075 31 1 0 5.819466 -2.560717 -0.454568 32 1 0 5.949260 -0.906993 -1.112264 33 1 0 5.997259 -1.172496 0.656353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3513719 0.1573490 0.1436371 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1186.0460575567 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 0.008281 0.000681 -0.000538 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.817893509 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 0.000059333 0.000521485 0.000109422 2 8 -0.000204115 -0.000154176 0.000069199 3 6 -0.000140677 -0.000268140 -0.000039169 4 6 0.000024396 0.000235435 -0.000095569 5 6 0.000039394 -0.000057604 0.000082951 6 6 0.000144194 0.000113687 0.000028519 7 6 0.000166611 -0.000008487 -0.000274254 8 6 0.000126487 0.000387998 -0.000202450 9 8 -0.000360146 0.000062516 0.000225793 10 1 -0.000601962 -0.000386755 -0.000115761 11 6 0.000725615 -0.001566350 -0.001025191 12 7 -0.000408872 0.002707499 -0.000895177 13 6 -0.001389416 -0.002094945 0.000348250 14 6 0.000472924 0.000496298 0.001464788 15 6 0.000640975 -0.000001493 -0.000937085 16 6 -0.000308437 0.000958495 0.001323107 17 6 -0.000782125 -0.000855377 -0.001458274 18 6 -0.000963293 -0.000257855 0.001182689 19 1 -0.001327984 -0.000750918 -0.000490182 20 1 -0.001519429 -0.000753821 0.000548818 21 6 0.000985011 -0.002925511 -0.000036886 22 1 -0.000356138 0.000222725 0.000008476 23 1 -0.000616157 0.000676329 -0.000309165 24 1 0.000037751 0.001582439 0.000526865 25 1 0.001822700 0.001049298 0.000805674 26 1 0.002519907 0.001263736 -0.001270781 27 1 0.000830758 0.000323217 0.000539248 28 1 0.000216382 0.000007240 0.000103609 29 1 0.000168024 -0.000042387 -0.000046680 30 1 0.000011022 -0.000017140 -0.000007840 31 1 -0.000154067 -0.000231183 -0.000021048 32 1 0.000199589 0.000015195 -0.000035188 33 1 -0.000058258 -0.000251450 -0.000106708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925511 RMS 0.000829146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091168 RMS 0.000721958 Search for a local minimum. Step number 5 out of a maximum of 167 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 3 4 5 DE= -2.93D-04 DEPred=-2.99D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.9240D-01 9.9247D-01 Trust test= 9.79D-01 RLast= 3.31D-01 DXMaxT set to 8.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00621 0.00648 0.01446 0.01476 0.01581 Eigenvalues --- 0.01749 0.01916 0.01924 0.01961 0.01993 Eigenvalues --- 0.02025 0.02043 0.02050 0.02082 0.02094 Eigenvalues --- 0.02100 0.02115 0.02119 0.02130 0.02145 Eigenvalues --- 0.02148 0.02184 0.02219 0.02291 0.03043 Eigenvalues --- 0.06536 0.07090 0.07283 0.10030 0.10687 Eigenvalues --- 0.15835 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16125 0.16288 Eigenvalues --- 0.21938 0.22001 0.22084 0.22950 0.23462 Eigenvalues --- 0.24349 0.24569 0.24918 0.24996 0.24999 Eigenvalues --- 0.25000 0.25012 0.25032 0.25412 0.31324 Eigenvalues --- 0.33763 0.33782 0.33795 0.33914 0.34154 Eigenvalues --- 0.34263 0.34618 0.34630 0.34759 0.34942 Eigenvalues --- 0.35080 0.35280 0.35492 0.37783 0.38258 Eigenvalues --- 0.40145 0.40488 0.40860 0.41444 0.42914 Eigenvalues --- 0.43025 0.43887 0.44457 0.44587 0.45579 Eigenvalues --- 0.46127 0.47134 0.47625 0.48154 0.52372 Eigenvalues --- 0.56976 0.59788 0.69587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.09521369D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78071 -1.22609 0.86364 0.29141 0.29032 Iteration 1 RMS(Cart)= 0.16273662 RMS(Int)= 0.00988653 Iteration 2 RMS(Cart)= 0.04791535 RMS(Int)= 0.00062039 Iteration 3 RMS(Cart)= 0.00107410 RMS(Int)= 0.00002327 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67638 0.00006 0.00003 0.00003 0.00006 2.67644 R2 2.06231 0.00011 0.00036 -0.00005 0.00032 2.06263 R3 2.07603 0.00014 0.00036 -0.00007 0.00029 2.07633 R4 2.07544 0.00024 0.00096 -0.00007 0.00088 2.07633 R5 2.57426 0.00011 0.00057 -0.00007 0.00050 2.57476 R6 2.62851 0.00022 0.00042 -0.00010 0.00032 2.62884 R7 2.68301 0.00008 0.00003 0.00010 0.00013 2.68314 R8 2.65876 0.00020 0.00076 -0.00032 0.00043 2.65919 R9 2.04881 0.00001 0.00002 -0.00002 0.00000 2.04881 R10 2.60830 -0.00000 -0.00003 -0.00013 -0.00017 2.60814 R11 2.05115 0.00018 0.00055 -0.00005 0.00050 2.05165 R12 2.67129 0.00025 0.00107 -0.00008 0.00098 2.67227 R13 2.05397 0.00023 0.00076 -0.00008 0.00067 2.05464 R14 2.67498 0.00080 0.00141 0.00092 0.00233 2.67730 R15 2.74038 0.00030 0.00000 0.00022 0.00022 2.74060 R16 2.53016 0.00087 0.00037 0.00064 0.00100 2.53116 R17 1.88807 -0.00015 0.00109 -0.00025 0.00084 1.88890 R18 2.44042 0.00156 0.00300 0.00024 0.00324 2.44366 R19 2.07248 0.00093 0.00222 -0.00100 0.00123 2.07371 R20 2.65581 0.00168 0.00244 0.00268 0.00512 2.66093 R21 2.64999 0.00309 0.00930 -0.00037 0.00892 2.65892 R22 2.64551 0.00252 0.00557 -0.00090 0.00468 2.65018 R23 2.62928 0.00043 -0.00136 0.00018 -0.00119 2.62809 R24 2.04502 0.00308 0.00911 -0.00165 0.00746 2.05248 R25 2.64501 0.00275 0.00840 -0.00132 0.00707 2.65208 R26 2.05031 0.00220 0.00670 -0.00068 0.00602 2.05634 R27 2.64185 0.00290 0.00433 -0.00063 0.00371 2.64556 R28 2.85434 0.00018 0.00000 -0.00002 -0.00002 2.85433 R29 2.63107 0.00005 0.00079 -0.00008 0.00072 2.63179 R30 2.05054 0.00176 0.00513 -0.00049 0.00464 2.05518 R31 2.04835 0.00154 0.00456 -0.00047 0.00410 2.05245 R32 2.06772 0.00024 0.00063 -0.00005 0.00058 2.06830 R33 2.07780 -0.00095 -0.00344 0.00018 -0.00326 2.07454 R34 2.06735 0.00166 0.00594 -0.00056 0.00538 2.07274 A1 1.84762 -0.00004 -0.00010 -0.00002 -0.00012 1.84750 A2 1.94812 0.00008 0.00083 -0.00009 0.00074 1.94887 A3 1.94950 -0.00007 -0.00068 0.00006 -0.00061 1.94889 A4 1.90490 0.00022 0.00229 -0.00011 0.00218 1.90708 A5 1.90915 -0.00019 -0.00220 0.00013 -0.00207 1.90708 A6 1.90331 0.00000 -0.00014 0.00002 -0.00011 1.90320 A7 2.05816 -0.00005 -0.00054 0.00014 -0.00040 2.05776 A8 2.18815 0.00002 0.00006 -0.00013 -0.00008 2.18807 A9 2.00569 -0.00014 -0.00027 -0.00038 -0.00066 2.00503 A10 2.08935 0.00012 0.00021 0.00052 0.00074 2.09008 A11 2.10921 0.00011 0.00001 -0.00001 0.00000 2.10921 A12 2.09360 -0.00004 0.00012 0.00006 0.00018 2.09377 A13 2.08037 -0.00007 -0.00013 -0.00004 -0.00017 2.08020 A14 2.09367 -0.00002 0.00007 -0.00014 -0.00007 2.09360 A15 2.08417 0.00005 0.00016 0.00006 0.00022 2.08439 A16 2.10535 -0.00003 -0.00023 0.00008 -0.00015 2.10520 A17 2.10381 -0.00001 0.00008 0.00038 0.00045 2.10426 A18 2.10610 -0.00003 -0.00032 -0.00017 -0.00049 2.10561 A19 2.07327 0.00004 0.00024 -0.00020 0.00004 2.07331 A20 2.08886 0.00010 -0.00027 -0.00009 -0.00035 2.08851 A21 2.08612 -0.00058 -0.00096 -0.00191 -0.00287 2.08325 A22 2.10818 0.00047 0.00124 0.00200 0.00324 2.11143 A23 2.08141 -0.00030 -0.00007 -0.00064 -0.00070 2.08071 A24 2.05997 -0.00063 0.00039 -0.00213 -0.00173 2.05824 A25 2.14179 0.00093 -0.00033 0.00278 0.00245 2.14424 A26 1.86136 0.00096 -0.00287 0.00554 0.00268 1.86403 A27 2.14313 0.00009 -0.00319 0.00104 -0.00213 2.14100 A28 2.02865 0.00002 -0.00605 -0.00076 -0.00679 2.02187 A29 2.11116 -0.00010 0.00936 -0.00027 0.00911 2.12028 A30 2.11509 -0.00020 0.01663 0.00305 0.01968 2.13476 A31 2.15925 -0.00179 0.01253 -0.00056 0.01200 2.17125 A32 2.05768 0.00086 -0.01177 0.00113 -0.01061 2.04707 A33 2.06582 0.00093 -0.00063 -0.00062 -0.00122 2.06460 A34 2.10168 -0.00049 -0.00111 0.00068 -0.00040 2.10128 A35 2.09023 0.00035 0.00999 -0.00093 0.00909 2.09933 A36 2.09040 0.00014 -0.00852 0.00035 -0.00813 2.08227 A37 2.12155 -0.00051 0.00017 -0.00027 -0.00010 2.12145 A38 2.08089 -0.00022 -0.00264 0.00049 -0.00214 2.07875 A39 2.08068 0.00073 0.00248 -0.00020 0.00228 2.08295 A40 2.05265 0.00081 0.00193 -0.00027 0.00167 2.05432 A41 2.10886 -0.00015 -0.00056 0.00032 -0.00023 2.10862 A42 2.12159 -0.00066 -0.00131 -0.00004 -0.00135 2.12024 A43 2.11848 -0.00026 -0.00263 0.00059 -0.00203 2.11646 A44 2.08252 0.00039 0.00275 -0.00056 0.00218 2.08470 A45 2.08217 -0.00013 -0.00012 -0.00003 -0.00016 2.08201 A46 2.10559 -0.00048 0.00253 -0.00010 0.00244 2.10803 A47 2.06845 0.00069 0.00052 0.00019 0.00071 2.06916 A48 2.10905 -0.00021 -0.00300 -0.00008 -0.00309 2.10597 A49 1.94515 -0.00009 -0.00082 -0.00003 -0.00084 1.94431 A50 1.94166 0.00026 0.00281 -0.00009 0.00272 1.94438 A51 1.94858 -0.00022 -0.00269 0.00018 -0.00251 1.94607 A52 1.87342 0.00016 0.00404 -0.00014 0.00391 1.87733 A53 1.88424 -0.00010 -0.00305 0.00003 -0.00302 1.88122 A54 1.86700 -0.00000 -0.00021 0.00004 -0.00017 1.86683 D1 -3.13679 -0.00018 -0.00639 0.00059 -0.00580 3.14060 D2 -1.06613 0.00010 -0.00325 0.00040 -0.00285 -1.06898 D3 1.06988 0.00011 -0.00331 0.00041 -0.00290 1.06698 D4 -0.00559 0.00001 0.00724 -0.00086 0.00638 0.00080 D5 3.13849 0.00007 0.00427 -0.00029 0.00398 -3.14072 D6 3.13724 0.00020 0.00474 0.00022 0.00496 -3.14098 D7 -0.00191 0.00007 0.00149 0.00036 0.00185 -0.00006 D8 -0.00694 0.00014 0.00785 -0.00038 0.00747 0.00053 D9 3.13709 0.00001 0.00460 -0.00024 0.00436 3.14145 D10 -3.13138 -0.00015 -0.00976 0.00005 -0.00971 -3.14109 D11 0.00459 0.00018 -0.00350 0.00093 -0.00258 0.00202 D12 0.01254 -0.00010 -0.01255 0.00058 -0.01196 0.00058 D13 -3.13467 0.00023 -0.00629 0.00147 -0.00483 -3.13951 D14 -0.00070 -0.00006 0.00030 0.00008 0.00038 -0.00032 D15 -3.14095 -0.00007 -0.00132 0.00020 -0.00112 3.14111 D16 3.13847 0.00006 0.00352 -0.00005 0.00347 -3.14124 D17 -0.00178 0.00005 0.00190 0.00006 0.00196 0.00018 D18 0.00261 -0.00006 -0.00363 -0.00001 -0.00364 -0.00103 D19 -3.13862 0.00004 -0.00293 0.00002 -0.00291 -3.14154 D20 -3.14034 -0.00005 -0.00199 -0.00012 -0.00211 3.14073 D21 0.00161 0.00005 -0.00129 -0.00010 -0.00139 0.00023 D22 0.00314 0.00010 -0.00123 0.00023 -0.00101 0.00214 D23 -3.13132 0.00009 -0.00872 0.00009 -0.00863 -3.13995 D24 -3.13880 0.00000 -0.00192 0.00020 -0.00172 -3.14052 D25 0.00992 -0.00000 -0.00941 0.00006 -0.00935 0.00057 D26 -0.01067 -0.00002 0.00928 -0.00050 0.00877 -0.00189 D27 3.13683 -0.00036 0.00272 -0.00142 0.00129 3.13811 D28 3.12371 -0.00001 0.01687 -0.00038 0.01650 3.14021 D29 -0.01199 -0.00036 0.01031 -0.00129 0.00901 -0.00297 D30 -3.09557 -0.00101 -0.04045 0.00020 -0.04027 -3.13584 D31 0.02262 -0.00033 -0.02727 0.00038 -0.02688 -0.00425 D32 0.05323 -0.00101 -0.04803 0.00007 -0.04798 0.00525 D33 -3.11176 -0.00034 -0.03485 0.00024 -0.03459 3.13684 D34 3.13303 -0.00062 0.00508 -0.00127 0.00381 3.13684 D35 -0.01439 -0.00028 0.01157 -0.00036 0.01120 -0.00319 D36 -3.07586 -0.00075 -0.03267 -0.00595 -0.03866 -3.11452 D37 0.09021 -0.00146 -0.04649 -0.00613 -0.05258 0.03763 D38 0.61759 -0.00048 -0.23739 0.00179 -0.23559 0.38201 D39 -2.55632 -0.00058 -0.22861 0.00008 -0.22854 -2.78487 D40 3.13478 -0.00009 0.00162 -0.00204 -0.00057 3.13421 D41 0.03834 -0.00020 -0.01386 -0.00463 -0.01853 0.01982 D42 0.02565 0.00001 -0.00714 -0.00036 -0.00752 0.01813 D43 -3.07078 -0.00010 -0.02262 -0.00295 -0.02547 -3.09626 D44 3.13542 0.00017 0.00379 0.00220 0.00588 3.14130 D45 0.00874 0.00012 -0.00147 0.00131 -0.00026 0.00848 D46 -0.03672 0.00002 0.01212 0.00059 0.01274 -0.02398 D47 3.11978 -0.00003 0.00686 -0.00030 0.00661 3.12638 D48 0.00304 -0.00009 -0.00423 0.00016 -0.00411 -0.00107 D49 -3.12589 -0.00007 -0.00623 -0.00139 -0.00765 -3.13354 D50 3.09947 0.00003 0.01136 0.00272 0.01412 3.11358 D51 -0.02946 0.00004 0.00936 0.00117 0.01057 -0.01888 D52 -0.02058 0.00012 0.01041 -0.00017 0.01026 -0.01032 D53 3.13502 -0.00001 -0.00163 -0.00031 -0.00193 3.13310 D54 3.10835 0.00010 0.01238 0.00139 0.01378 3.12213 D55 -0.01923 -0.00003 0.00035 0.00124 0.00159 -0.01764 D56 0.00938 -0.00009 -0.00533 0.00039 -0.00493 0.00445 D57 -3.12620 -0.00004 -0.00456 -0.00080 -0.00537 -3.13157 D58 3.13685 0.00005 0.00680 0.00054 0.00735 -3.13898 D59 0.00127 0.00010 0.00757 -0.00065 0.00691 0.00818 D60 3.01740 -0.00015 0.00384 -0.00085 0.00299 3.02039 D61 -1.17562 0.00016 0.01033 -0.00110 0.00923 -1.16639 D62 0.90871 0.00019 0.01015 -0.00099 0.00917 0.91788 D63 -0.10963 -0.00031 -0.00868 -0.00100 -0.00968 -0.11931 D64 1.98054 0.00001 -0.00219 -0.00125 -0.00344 1.97710 D65 -2.21831 0.00004 -0.00237 -0.00114 -0.00351 -2.22182 D66 0.01948 0.00001 -0.00596 -0.00060 -0.00658 0.01289 D67 -3.13738 0.00006 -0.00056 0.00031 -0.00028 -3.13766 D68 -3.12813 -0.00004 -0.00672 0.00059 -0.00614 -3.13426 D69 -0.00179 0.00001 -0.00132 0.00150 0.00016 -0.00163 Item Value Threshold Converged? Maximum Force 0.003091 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.822989 0.001800 NO RMS Displacement 0.206638 0.001200 NO Predicted change in Energy=-1.353768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052275 0.174790 -0.027951 2 8 0 0.025923 0.148283 1.387868 3 6 0 1.213559 0.032925 2.045616 4 6 0 2.462950 -0.061177 1.441145 5 6 0 3.632151 -0.178150 2.215382 6 6 0 3.547249 -0.200209 3.592759 7 6 0 2.292289 -0.104850 4.237489 8 6 0 1.112533 0.011694 3.461715 9 8 0 -0.108434 0.102177 4.004977 10 1 0 0.013144 0.066701 4.996485 11 6 0 2.233571 -0.128634 5.686367 12 7 0 1.121162 -0.052055 6.341245 13 6 0 1.075259 -0.043734 7.748576 14 6 0 2.152397 0.321316 8.576990 15 6 0 2.012054 0.307759 9.960552 16 6 0 0.805325 -0.064748 10.572626 17 6 0 -0.265783 -0.413138 9.741201 18 6 0 -0.139314 -0.396729 8.354367 19 1 0 -0.977837 -0.665368 7.718483 20 1 0 -1.216941 -0.697295 10.185416 21 6 0 0.674594 -0.084053 12.077278 22 1 0 -0.357644 -0.276612 12.386025 23 1 0 1.304990 -0.863792 12.524240 24 1 0 0.984193 0.870525 12.519994 25 1 0 2.856375 0.601295 10.581090 26 1 0 3.094569 0.640974 8.141324 27 1 0 3.196974 -0.226190 6.202636 28 1 0 4.443399 -0.290145 4.201844 29 1 0 4.595259 -0.250503 1.719497 30 1 0 2.544055 -0.045440 0.360111 31 1 0 -0.988211 0.269514 -0.343830 32 1 0 0.625715 1.031978 -0.406946 33 1 0 0.474408 -0.750761 -0.443163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416312 0.000000 3 C 2.380837 1.362504 0.000000 4 C 2.832891 2.446592 1.391121 0.000000 5 C 4.239413 3.714326 2.433714 1.407181 0.000000 6 C 5.046286 4.169260 2.809647 2.413396 1.380167 7 C 4.825955 3.649771 2.446825 2.801888 2.426833 8 C 3.650824 2.345254 1.419857 2.431386 2.817421 9 O 4.036781 2.620961 2.364647 3.634822 4.156105 10 H 5.025750 3.609561 3.185870 4.319531 4.570744 11 C 6.124014 4.840195 3.784389 4.251950 3.742488 12 N 6.462246 5.076970 4.297463 5.080498 4.831533 13 C 7.846567 6.449541 5.705152 6.458303 6.096885 14 C 8.858724 7.499020 6.604804 7.152834 6.550511 15 C 10.179813 8.801196 7.959858 8.539304 7.927703 16 C 10.629990 9.220229 8.537336 9.280716 8.823114 17 C 9.791994 8.377258 7.849169 8.744186 8.478624 18 C 8.403963 6.989738 6.466468 7.394391 7.208249 19 H 7.859658 6.461133 6.121377 7.183943 7.195380 20 H 10.328809 8.925052 8.526248 9.508340 9.343696 21 C 12.123978 10.711594 10.046812 10.785457 10.296261 22 H 12.428942 11.013043 10.463678 11.304538 10.925665 23 H 12.657229 11.255181 10.517321 11.172291 10.590484 24 H 12.601723 11.196612 10.510318 11.215868 10.690951 25 H 10.981649 9.629746 8.710695 9.172364 8.437679 26 H 8.729830 7.434279 6.408244 6.766414 6.006392 27 H 6.990717 5.777351 4.613230 4.820562 4.011219 28 H 6.114679 5.255928 3.896866 3.405300 2.148650 29 H 4.886016 4.598678 3.409191 2.158719 1.085686 30 H 2.531415 2.726683 2.148787 1.084186 2.154900 31 H 1.091496 2.010459 3.257793 3.899488 5.300728 32 H 1.098746 2.088547 2.712697 2.825926 4.168894 33 H 1.098746 2.088562 2.711922 2.824966 4.167383 6 7 8 9 10 6 C 0.000000 7 C 1.414106 0.000000 8 C 2.447431 1.416768 0.000000 9 O 3.691257 2.420825 1.339434 0.000000 10 H 3.812032 2.408320 1.888704 0.999564 0.000000 11 C 2.472664 1.450263 2.495095 2.892289 2.333322 12 N 3.669063 2.408343 2.880249 2.644587 1.746478 13 C 4.837979 3.716535 4.287381 3.928989 2.951997 14 C 5.201938 4.362620 5.229075 5.105162 4.178666 15 C 6.569904 5.744756 6.567471 6.325157 5.356838 16 C 7.500337 6.507429 7.117955 6.633011 5.633665 17 C 7.237948 6.076974 6.442995 5.761474 4.777068 18 C 6.025137 4.790258 5.066752 4.378020 3.393137 19 H 6.141203 4.808869 4.790421 3.890387 2.987849 20 H 8.149094 6.931343 7.151033 6.329753 5.387189 21 C 8.958388 8.004978 8.627218 8.112328 7.113218 22 H 9.621620 8.570315 9.049191 8.393304 7.406798 23 H 9.232521 8.379797 9.106749 8.689575 7.694270 24 H 9.349398 8.441703 9.099806 8.619147 7.628385 25 H 7.067991 6.407660 7.353510 7.230800 6.289481 26 H 4.647790 4.054607 5.120859 5.259173 4.440156 27 H 2.633406 2.166790 3.451685 3.982870 3.417216 28 H 1.087271 2.159370 3.425429 4.572949 4.515081 29 H 2.147083 3.415431 3.903005 5.241425 5.642256 30 H 3.388268 3.885997 3.416499 4.510270 5.283375 31 H 6.023934 5.647151 4.354512 4.440060 5.437169 32 H 5.104046 5.063657 4.030448 4.568213 5.523049 33 H 5.102364 5.062647 4.029467 4.566525 5.520034 11 12 13 14 15 11 C 0.000000 12 N 1.293130 0.000000 13 C 2.366770 1.408104 0.000000 14 C 2.926558 2.490263 1.407039 0.000000 15 C 4.302111 3.744668 2.427750 1.390727 0.000000 16 C 5.091119 4.243171 2.837000 2.438486 1.403422 17 C 4.771728 3.689674 2.430104 2.782517 2.399239 18 C 3.580598 2.400054 1.402418 2.411864 2.775701 19 H 3.838062 2.584324 2.145352 3.392483 3.861774 20 H 5.698320 4.545405 3.408740 3.870018 3.389263 21 C 6.578460 5.753479 4.347393 3.821027 2.534334 22 H 7.184825 6.227091 4.859360 4.600715 3.440913 23 H 6.939685 6.238761 4.851004 4.207537 2.906024 24 H 7.018384 6.248748 4.859073 4.148929 2.814951 25 H 4.987884 4.627539 3.407576 2.142519 1.088168 26 H 2.713011 2.759513 2.168107 1.086128 2.143002 27 H 1.097359 2.087710 2.631520 2.651125 3.976314 28 H 2.667065 3.958660 4.897387 4.976392 6.279462 29 H 4.618277 5.785265 6.984479 7.302038 8.654455 30 H 5.335946 6.148059 7.533046 8.234379 9.621654 31 H 6.848481 7.017342 8.357217 9.457650 10.732350 32 H 6.407862 6.852640 8.238434 9.140400 10.484820 33 H 6.407248 6.850888 8.244118 9.237323 10.569867 16 17 18 19 20 16 C 0.000000 17 C 1.399969 0.000000 18 C 2.433768 1.392685 0.000000 19 H 3.418559 2.159173 1.086110 0.000000 20 H 2.153974 1.087554 2.145777 2.478699 0.000000 21 C 1.510444 2.539658 3.823648 4.697611 2.744652 22 H 2.164671 2.649938 4.039352 4.724587 2.399593 23 H 2.167241 3.227340 4.437568 5.324094 3.443538 24 H 2.167711 3.306345 4.496737 5.409532 3.571177 25 H 2.156500 3.388562 3.863742 4.949761 4.293576 26 H 3.413197 3.868168 3.402971 4.297652 4.955643 27 H 4.984262 4.954501 3.973645 4.463151 5.963818 28 H 7.339841 7.271589 6.185149 6.472816 8.246718 29 H 9.632030 9.381040 8.152243 8.198740 10.278768 30 H 10.359489 9.799757 8.439905 8.181300 10.540712 31 H 11.067860 10.133892 8.764881 8.116342 10.576013 32 H 11.035673 10.289219 8.909943 8.454287 10.889624 33 H 11.042089 10.216806 8.826014 8.290281 10.762444 21 22 23 24 25 21 C 0.000000 22 H 1.094495 0.000000 23 H 1.097802 1.768682 0.000000 24 H 1.096844 1.770423 1.763742 0.000000 25 H 2.732846 3.789252 2.886020 2.708671 0.000000 26 H 4.676931 5.547723 4.967582 4.866120 2.451687 27 H 6.394844 7.132473 6.629391 6.782934 4.468960 28 H 8.733203 9.488468 8.912967 9.083220 6.633860 29 H 11.076234 11.760389 11.311255 11.443218 9.070673 30 H 11.865428 12.373193 12.254429 12.293693 10.246180 31 H 12.536900 12.757158 13.119847 13.028029 11.586406 32 H 12.534105 12.897268 13.087053 12.932917 11.220440 33 H 12.539777 12.864882 12.994467 13.074091 11.359400 26 27 28 29 30 26 H 0.000000 27 H 2.126258 0.000000 28 H 4.266829 2.358142 0.000000 29 H 6.654823 4.696203 2.487303 0.000000 30 H 7.830805 5.881672 4.292586 2.469295 0.000000 31 H 9.423636 7.785738 7.104841 5.975189 3.615472 32 H 8.906237 7.202842 6.128921 4.682286 2.330072 33 H 9.082708 7.200984 6.127083 4.680680 2.329413 31 32 33 31 H 0.000000 32 H 1.786083 0.000000 33 H 1.786081 1.789515 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.540321 -1.565699 -0.160961 2 8 0 4.125229 -1.508332 -0.148173 3 6 0 3.537773 -0.284657 -0.030137 4 6 0 4.214128 0.926052 0.079164 5 6 0 3.509285 2.138214 0.197565 6 6 0 2.129146 2.134890 0.205829 7 6 0 1.412288 0.921015 0.094845 8 6 0 2.118037 -0.301776 -0.023192 9 8 0 1.504426 -1.487763 -0.128075 10 1 0 0.521542 -1.307923 -0.101151 11 6 0 -0.037691 0.948051 0.104349 12 7 0 -0.756433 -0.123057 0.013123 13 6 0 -2.163861 -0.085466 -0.008982 14 6 0 -2.923419 1.041366 -0.373782 15 6 0 -4.312926 0.983125 -0.374497 16 6 0 -4.999003 -0.187801 -0.016973 17 6 0 -4.235916 -1.308675 0.331242 18 6 0 -2.843935 -1.264458 0.329031 19 1 0 -2.261482 -2.141024 0.597391 20 1 0 -4.738435 -2.233812 0.603954 21 6 0 -6.508871 -0.229316 -0.013024 22 1 0 -6.880048 -1.242772 0.168778 23 1 0 -6.925516 0.420995 0.767150 24 1 0 -6.922948 0.112610 -0.969421 25 1 0 -4.879470 1.864743 -0.667560 26 1 0 -2.429612 1.958286 -0.682141 27 1 0 -0.497010 1.939637 0.204243 28 1 0 1.573275 3.064893 0.296709 29 1 0 4.060530 3.069733 0.281920 30 1 0 5.298169 0.943095 0.074364 31 1 0 5.795024 -2.622382 -0.260519 32 1 0 5.961111 -1.009750 -1.010136 33 1 0 5.970522 -1.175363 0.771674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418547 0.1579620 0.1423879 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8710592271 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 -0.010411 -0.000566 0.000044 Ang= -1.19 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) = -785.817752571 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007475 0.000012020 -0.000003342 2 8 0.000003765 -0.000018156 -0.000040743 3 6 -0.000103191 -0.000038338 0.000089723 4 6 0.000071255 -0.000000419 -0.000031083 5 6 -0.000018662 -0.000011165 -0.000067657 6 6 -0.000022761 0.000004749 0.000009450 7 6 -0.000270386 0.000316458 0.000070396 8 6 0.000305394 -0.000053265 0.000216132 9 8 -0.000075057 0.000023137 0.000772967 10 1 0.000533862 0.000008483 -0.000596711 11 6 -0.000304311 -0.000240468 -0.000039460 12 7 -0.000502318 0.000284801 -0.000307964 13 6 0.000494258 -0.000289092 0.000009098 14 6 -0.000170164 0.000219550 0.000486943 15 6 0.000293818 -0.000133690 -0.000203332 16 6 -0.000094555 -0.000130279 -0.000008726 17 6 0.000048418 -0.000109420 0.000081409 18 6 0.000107216 0.000132261 -0.000362729 19 1 0.000006623 -0.000015591 -0.000018307 20 1 0.000009817 0.000020193 -0.000010073 21 6 -0.000055649 0.000111608 -0.000003054 22 1 0.000002473 0.000001549 0.000001278 23 1 0.000006064 -0.000016305 -0.000021057 24 1 0.000002735 -0.000024288 -0.000004560 25 1 -0.000038413 0.000085592 -0.000010760 26 1 -0.000196451 0.000506912 0.000235550 27 1 -0.000014353 -0.000657124 -0.000251968 28 1 -0.000014554 0.000000713 0.000004934 29 1 0.000000680 -0.000001410 0.000000093 30 1 -0.000007771 0.000004237 0.000000240 31 1 0.000000157 0.000005738 0.000002211 32 1 -0.000001154 -0.000000920 0.000003239 33 1 -0.000004259 0.000001929 -0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772967 RMS 0.000202247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435542 RMS 0.000339028 Search for a local minimum. Step number 6 out of a maximum of 167 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= 1.41D-04 DEPred=-1.35D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 3.51D-01 DXMaxT set to 4.46D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00631 0.01423 0.01470 0.01482 Eigenvalues --- 0.01749 0.01895 0.01938 0.01968 0.01997 Eigenvalues --- 0.02025 0.02040 0.02046 0.02085 0.02094 Eigenvalues --- 0.02099 0.02117 0.02119 0.02130 0.02144 Eigenvalues --- 0.02148 0.02184 0.02219 0.02261 0.03137 Eigenvalues --- 0.06180 0.07087 0.07191 0.10029 0.10659 Eigenvalues --- 0.15459 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16209 0.16517 Eigenvalues --- 0.21362 0.22082 0.22245 0.22738 0.23005 Eigenvalues --- 0.23511 0.24729 0.24919 0.24991 0.25000 Eigenvalues --- 0.25000 0.25014 0.25655 0.27708 0.31323 Eigenvalues --- 0.33768 0.33796 0.33844 0.33918 0.34208 Eigenvalues --- 0.34264 0.34618 0.34655 0.34772 0.34944 Eigenvalues --- 0.35080 0.35280 0.35492 0.37148 0.38306 Eigenvalues --- 0.40220 0.40499 0.40951 0.41637 0.42856 Eigenvalues --- 0.43026 0.43854 0.44453 0.45035 0.46125 Eigenvalues --- 0.46299 0.47084 0.48135 0.48310 0.52362 Eigenvalues --- 0.56380 0.57929 0.69383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.01973628D-03. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44637 0.55363 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.15528238 RMS(Int)= 0.04779769 Iteration 2 RMS(Cart)= 0.12350909 RMS(Int)= 0.02571389 Iteration 3 RMS(Cart)= 0.12942148 RMS(Int)= 0.00554785 Iteration 4 RMS(Cart)= 0.01804382 RMS(Int)= 0.00045040 Iteration 5 RMS(Cart)= 0.00016030 RMS(Int)= 0.00044347 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67644 0.00000 -0.00003 0.00090 0.00086 2.67731 R2 2.06263 -0.00000 -0.00018 0.00086 0.00069 2.06332 R3 2.07633 -0.00000 -0.00016 0.00127 0.00111 2.07743 R4 2.07633 -0.00000 -0.00049 0.00208 0.00159 2.07792 R5 2.57476 0.00001 -0.00028 -0.00033 -0.00060 2.57416 R6 2.62884 0.00012 -0.00018 0.00175 0.00158 2.63042 R7 2.68314 -0.00009 -0.00007 0.00100 0.00095 2.68409 R8 2.65919 0.00011 -0.00024 0.00016 -0.00010 2.65909 R9 2.04881 -0.00000 -0.00000 0.00009 0.00009 2.04890 R10 2.60814 0.00013 0.00009 0.00030 0.00037 2.60851 R11 2.05165 0.00000 -0.00028 0.00150 0.00122 2.05287 R12 2.67227 -0.00007 -0.00054 0.00017 -0.00038 2.67190 R13 2.05464 -0.00001 -0.00037 0.00181 0.00144 2.05608 R14 2.67730 -0.00095 -0.00129 0.00592 0.00466 2.68196 R15 2.74060 -0.00041 -0.00012 0.00434 0.00422 2.74482 R16 2.53116 -0.00034 -0.00055 0.00849 0.00793 2.53910 R17 1.88890 -0.00053 -0.00046 -0.00753 -0.00799 1.88091 R18 2.44366 0.00004 -0.00179 0.00687 0.00508 2.44874 R19 2.07371 -0.00007 -0.00068 0.00944 0.00876 2.08247 R20 2.66093 0.00016 -0.00284 0.02190 0.01906 2.67999 R21 2.65892 0.00034 -0.00494 0.01822 0.01334 2.67226 R22 2.65018 -0.00025 -0.00259 0.01578 0.01325 2.66344 R23 2.62809 -0.00021 0.00066 0.00988 0.01056 2.63866 R24 2.05248 -0.00012 -0.00413 0.02726 0.02313 2.07561 R25 2.65208 0.00008 -0.00391 0.01212 0.00816 2.66025 R26 2.05634 -0.00001 -0.00333 0.02003 0.01670 2.07303 R27 2.64556 -0.00009 -0.00205 0.02555 0.02343 2.66899 R28 2.85433 -0.00002 0.00001 0.00386 0.00386 2.85819 R29 2.63179 0.00001 -0.00040 -0.00143 -0.00186 2.62993 R30 2.05518 -0.00002 -0.00257 0.01640 0.01383 2.06901 R31 2.05245 0.00001 -0.00227 0.01394 0.01167 2.06412 R32 2.06830 -0.00000 -0.00032 0.00250 0.00217 2.07047 R33 2.07454 0.00001 0.00180 -0.00846 -0.00666 2.06788 R34 2.07274 -0.00002 -0.00298 0.01460 0.01162 2.08436 A1 1.84750 -0.00000 0.00007 -0.00103 -0.00097 1.84653 A2 1.94887 -0.00000 -0.00041 0.00221 0.00179 1.95066 A3 1.94889 0.00001 0.00034 -0.00252 -0.00218 1.94670 A4 1.90708 -0.00000 -0.00121 0.00615 0.00494 1.91202 A5 1.90708 0.00000 0.00115 -0.00534 -0.00421 1.90288 A6 1.90320 0.00000 0.00006 0.00053 0.00059 1.90379 A7 2.05776 0.00001 0.00022 0.00014 0.00036 2.05812 A8 2.18807 0.00007 0.00004 0.00028 0.00030 2.18837 A9 2.00503 0.00016 0.00036 -0.00211 -0.00178 2.00326 A10 2.09008 -0.00024 -0.00041 0.00183 0.00147 2.09155 A11 2.10921 -0.00003 -0.00000 0.00211 0.00209 2.11131 A12 2.09377 0.00001 -0.00010 -0.00088 -0.00101 2.09277 A13 2.08020 0.00003 0.00010 -0.00125 -0.00118 2.07902 A14 2.09360 -0.00002 0.00004 -0.00142 -0.00141 2.09219 A15 2.08439 0.00001 -0.00012 0.00148 0.00136 2.08575 A16 2.10520 0.00001 0.00008 -0.00006 0.00002 2.10523 A17 2.10426 -0.00020 -0.00025 -0.00096 -0.00122 2.10304 A18 2.10561 0.00011 0.00027 0.00006 0.00033 2.10594 A19 2.07331 0.00009 -0.00002 0.00090 0.00087 2.07418 A20 2.08851 0.00019 0.00020 0.00446 0.00468 2.09319 A21 2.08325 0.00095 0.00159 -0.00972 -0.00817 2.07508 A22 2.11143 -0.00114 -0.00180 0.00526 0.00343 2.11486 A23 2.08071 0.00030 0.00039 -0.00603 -0.00572 2.07498 A24 2.05824 0.00086 0.00096 -0.01528 -0.01448 2.04375 A25 2.14424 -0.00115 -0.00136 0.02126 0.01972 2.16396 A26 1.86403 -0.00114 -0.00148 0.04136 0.03988 1.90391 A27 2.14100 -0.00082 0.00118 0.00938 0.01020 2.15120 A28 2.02187 0.00017 0.00376 0.01861 0.02200 2.04387 A29 2.12028 0.00064 -0.00505 -0.02748 -0.03287 2.08740 A30 2.13476 0.00104 -0.01089 -0.04530 -0.05620 2.07856 A31 2.17125 0.00115 -0.00664 -0.07915 -0.08624 2.08501 A32 2.04707 -0.00103 0.00587 0.05501 0.05994 2.10701 A33 2.06460 -0.00012 0.00067 0.02280 0.02299 2.08759 A34 2.10128 0.00006 0.00022 -0.00661 -0.00631 2.09496 A35 2.09933 0.00019 -0.00503 -0.01997 -0.02509 2.07424 A36 2.08227 -0.00025 0.00450 0.02641 0.03089 2.11315 A37 2.12145 -0.00003 0.00006 -0.01320 -0.01315 2.10829 A38 2.07875 0.00002 0.00119 -0.00306 -0.00190 2.07685 A39 2.08295 0.00002 -0.00126 0.01618 0.01490 2.09785 A40 2.05432 -0.00000 -0.00092 0.01405 0.01304 2.06736 A41 2.10862 0.00002 0.00013 -0.00087 -0.00071 2.10791 A42 2.12024 -0.00002 0.00075 -0.01315 -0.01238 2.10786 A43 2.11646 0.00001 0.00112 0.00251 0.00354 2.12000 A44 2.08470 -0.00000 -0.00121 0.00307 0.00187 2.08657 A45 2.08201 -0.00001 0.00009 -0.00563 -0.00553 2.07648 A46 2.10803 0.00009 -0.00135 -0.01999 -0.02121 2.08682 A47 2.06916 -0.00006 -0.00039 0.02245 0.02198 2.09114 A48 2.10597 -0.00003 0.00171 -0.00249 -0.00084 2.10513 A49 1.94431 0.00001 0.00047 -0.00195 -0.00150 1.94281 A50 1.94438 -0.00004 -0.00151 0.00839 0.00688 1.95126 A51 1.94607 0.00001 0.00139 -0.00603 -0.00465 1.94142 A52 1.87733 0.00001 -0.00217 0.00571 0.00354 1.88087 A53 1.88122 0.00000 0.00167 -0.00716 -0.00551 1.87572 A54 1.86683 0.00001 0.00010 0.00108 0.00118 1.86801 D1 3.14060 0.00001 0.00321 0.01051 0.01373 -3.12886 D2 -1.06898 0.00000 0.00158 0.01849 0.02007 -1.04891 D3 1.06698 0.00001 0.00160 0.01895 0.02055 1.08753 D4 0.00080 -0.00001 -0.00353 -0.00896 -0.01247 -0.01167 D5 -3.14072 -0.00003 -0.00220 -0.00496 -0.00718 3.13529 D6 -3.14098 -0.00002 -0.00275 0.02037 0.01753 -3.12345 D7 -0.00006 -0.00001 -0.00102 0.00439 0.00333 0.00327 D8 0.00053 0.00000 -0.00414 0.01619 0.01199 0.01252 D9 3.14145 0.00001 -0.00241 0.00021 -0.00221 3.13924 D10 -3.14109 0.00000 0.00537 -0.01799 -0.01251 3.12958 D11 0.00202 -0.00002 0.00143 0.01723 0.01838 0.02040 D12 0.00058 -0.00001 0.00662 -0.01423 -0.00754 -0.00696 D13 -3.13951 -0.00004 0.00268 0.02098 0.02335 -3.11615 D14 -0.00032 0.00000 -0.00021 -0.00449 -0.00467 -0.00499 D15 3.14111 0.00000 0.00062 -0.01221 -0.01154 3.12957 D16 -3.14124 -0.00000 -0.00192 0.01137 0.00942 -3.13182 D17 0.00018 -0.00001 -0.00109 0.00365 0.00255 0.00273 D18 -0.00103 0.00000 0.00202 -0.00913 -0.00707 -0.00810 D19 -3.14154 -0.00001 0.00161 -0.00240 -0.00079 3.14086 D20 3.14073 0.00001 0.00117 -0.00133 -0.00012 3.14061 D21 0.00023 -0.00001 0.00077 0.00541 0.00616 0.00639 D22 0.00214 -0.00001 0.00056 0.01082 0.01134 0.01347 D23 -3.13995 -0.00004 0.00478 -0.00409 0.00062 -3.13933 D24 -3.14052 0.00000 0.00095 0.00421 0.00517 -3.13535 D25 0.00057 -0.00002 0.00517 -0.01070 -0.00555 -0.00497 D26 -0.00189 0.00002 -0.00486 0.00091 -0.00395 -0.00584 D27 3.13811 0.00004 -0.00071 -0.03616 -0.03715 3.10096 D28 3.14021 0.00004 -0.00913 0.01607 0.00702 -3.13596 D29 -0.00297 0.00007 -0.00499 -0.02100 -0.02618 -0.02916 D30 -3.13584 0.00019 0.02229 -0.11254 -0.09052 3.05683 D31 -0.00425 -0.00007 0.01488 -0.05494 -0.03978 -0.04404 D32 0.00525 0.00016 0.02656 -0.12765 -0.10137 -0.09612 D33 3.13684 -0.00009 0.01915 -0.07005 -0.05064 3.08620 D34 3.13684 0.00005 -0.00211 -0.03713 -0.03930 3.09753 D35 -0.00319 0.00002 -0.00620 -0.00052 -0.00665 -0.00984 D36 -3.11452 0.00074 0.02140 -0.06719 -0.04634 3.12232 D37 0.03763 0.00102 0.02911 -0.12826 -0.09860 -0.06097 D38 0.38201 0.00144 0.13043 0.50949 0.63935 1.02136 D39 -2.78487 0.00125 0.12653 0.44630 0.57339 -2.21148 D40 3.13421 -0.00002 0.00032 -0.03796 -0.03504 3.09916 D41 0.01982 0.00019 0.01026 -0.03099 -0.01885 0.00097 D42 0.01813 0.00017 0.00416 0.02540 0.02965 0.04779 D43 -3.09626 0.00038 0.01410 0.03237 0.04585 -3.05041 D44 3.14130 -0.00004 -0.00325 0.03279 0.03227 -3.10962 D45 0.00848 0.00006 0.00014 0.03644 0.03879 0.04727 D46 -0.02398 -0.00019 -0.00706 -0.02799 -0.03542 -0.05940 D47 3.12638 -0.00009 -0.00366 -0.02435 -0.02890 3.09749 D48 -0.00107 -0.00006 0.00227 -0.01753 -0.01459 -0.01566 D49 -3.13354 0.00006 0.00423 -0.00713 -0.00285 -3.13639 D50 3.11358 -0.00026 -0.00781 -0.02515 -0.03204 3.08154 D51 -0.01888 -0.00014 -0.00585 -0.01474 -0.02029 -0.03918 D52 -0.01032 -0.00003 -0.00568 0.01156 0.00562 -0.00470 D53 3.13310 0.00004 0.00107 -0.00823 -0.00757 3.12553 D54 3.12213 -0.00016 -0.00763 0.00103 -0.00636 3.11577 D55 -0.01764 -0.00008 -0.00088 -0.01876 -0.01954 -0.03718 D56 0.00445 0.00001 0.00273 -0.01417 -0.01187 -0.00742 D57 -3.13157 0.00006 0.00297 -0.00283 0.00022 -3.13135 D58 -3.13898 -0.00006 -0.00407 0.00577 0.00133 -3.13765 D59 0.00818 -0.00002 -0.00383 0.01711 0.01342 0.02160 D60 3.02039 -0.00003 -0.00166 -0.01555 -0.01722 3.00317 D61 -1.16639 -0.00004 -0.00511 -0.00391 -0.00904 -1.17542 D62 0.91788 -0.00005 -0.00507 -0.00095 -0.00605 0.91183 D63 -0.11931 0.00004 0.00536 -0.03613 -0.03074 -0.15005 D64 1.97710 0.00003 0.00191 -0.02449 -0.02256 1.95455 D65 -2.22182 0.00002 0.00194 -0.02152 -0.01957 -2.24139 D66 0.01289 0.00011 0.00365 0.02284 0.02675 0.03964 D67 -3.13766 -0.00000 0.00016 0.01924 0.02028 -3.11738 D68 -3.13426 0.00006 0.00340 0.01155 0.01474 -3.11952 D69 -0.00163 -0.00005 -0.00009 0.00795 0.00828 0.00665 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 1.335949 0.001800 NO RMS Displacement 0.335640 0.001200 NO Predicted change in Energy=-9.172669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206193 0.424441 -0.095141 2 8 0 0.112562 0.391544 1.318147 3 6 0 1.238285 0.094365 2.025239 4 6 0 2.483162 -0.195732 1.474178 5 6 0 3.582035 -0.512118 2.294173 6 6 0 3.432946 -0.531514 3.666322 7 6 0 2.185133 -0.225980 4.256869 8 6 0 1.070889 0.087609 3.435686 9 8 0 -0.160559 0.345733 3.907124 10 1 0 -0.151512 0.270432 4.899564 11 6 0 2.068051 -0.254126 5.704364 12 7 0 0.993849 0.098774 6.337371 13 6 0 0.968296 0.014118 7.752802 14 6 0 1.920921 0.734457 8.509960 15 6 0 1.875274 0.700263 9.905112 16 6 0 0.876603 -0.030820 10.575867 17 6 0 -0.081987 -0.724521 9.804717 18 6 0 -0.059027 -0.688997 8.413659 19 1 0 -0.820605 -1.212287 7.831206 20 1 0 -0.872435 -1.290945 10.307810 21 6 0 0.839887 -0.084407 12.086960 22 1 0 -0.072160 -0.573956 12.446060 23 1 0 1.695279 -0.631380 12.495084 24 1 0 0.865965 0.928242 12.523374 25 1 0 2.619627 1.269372 10.475609 26 1 0 2.663350 1.347928 7.981888 27 1 0 2.960820 -0.557936 6.274499 28 1 0 4.273800 -0.775104 4.312421 29 1 0 4.540050 -0.745640 1.838330 30 1 0 2.611682 -0.193036 0.397593 31 1 0 -0.790391 0.690797 -0.452959 32 1 0 0.932905 1.174610 -0.438164 33 1 0 0.483319 -0.557837 -0.504318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416769 0.000000 3 C 2.381213 1.362185 0.000000 4 C 2.834072 2.447240 1.391956 0.000000 5 C 4.240551 3.715707 2.435839 1.407130 0.000000 6 C 5.047216 4.170241 2.810945 2.412537 1.380361 7 C 4.824857 3.648694 2.445263 2.798768 2.425982 8 C 3.650739 2.344085 1.420362 2.433579 2.822867 9 O 4.019804 2.603746 2.358270 3.633409 4.164676 10 H 5.009866 3.593181 3.197543 4.346502 4.619505 11 C 6.128722 4.845588 3.787601 4.250906 3.740069 12 N 6.488735 5.104409 4.319057 5.094648 4.839355 13 C 7.895529 6.502270 5.734485 6.462196 6.074964 14 C 8.779760 7.423606 6.551895 7.119241 6.553569 15 C 10.142336 8.771455 7.928762 8.500175 7.893624 16 C 10.701735 9.298791 8.559189 9.243861 8.725678 17 C 9.970475 8.561853 7.933094 8.732553 8.359333 18 C 8.585440 7.179367 6.565713 7.406918 7.122972 19 H 8.158442 6.772224 6.297271 7.236026 7.108602 20 H 10.598462 9.198643 8.658823 9.512759 9.201482 21 C 12.209180 10.803835 10.071192 10.739827 10.178457 22 H 12.583959 11.171247 10.524136 11.271864 10.789707 23 H 12.721867 11.334694 10.504913 11.057618 10.374616 24 H 12.645792 11.243344 10.537781 11.223341 10.681210 25 H 10.875630 9.534939 8.642771 9.120905 8.428276 26 H 8.492871 7.199071 6.251712 6.690713 6.054243 27 H 7.008948 5.794783 4.631289 4.837606 4.028772 28 H 6.116448 5.257627 3.898914 3.405537 2.149657 29 H 4.887711 4.600699 3.412066 2.160045 1.086332 30 H 2.531885 2.726674 2.148964 1.084232 2.154162 31 H 1.091860 2.010397 3.257718 3.900761 5.302061 32 H 1.099331 2.090642 2.707128 2.817478 4.162764 33 H 1.099588 2.088100 2.719190 2.836360 4.175605 6 7 8 9 10 6 C 0.000000 7 C 1.413907 0.000000 8 C 2.452716 1.419232 0.000000 9 O 3.706861 2.439558 1.343631 0.000000 10 H 3.874576 2.473740 1.915889 0.995334 0.000000 11 C 2.468501 1.452495 2.501603 2.925167 2.418538 12 N 3.671643 2.419321 2.902730 2.701805 1.846242 13 C 4.803283 3.709432 4.318961 4.021632 3.075815 14 C 5.229697 4.368185 5.185483 5.066534 4.188706 15 C 6.547222 5.732067 6.547966 6.343987 5.417392 16 C 7.384266 6.456011 7.143806 6.759411 5.776520 17 C 7.076150 6.013900 6.523285 5.994433 5.005526 18 C 5.895412 4.746530 5.163337 4.624915 3.643889 19 H 5.991862 4.773170 4.958637 4.273349 3.352711 20 H 7.951252 6.862708 7.273446 6.644868 5.675100 21 C 8.822188 7.946072 8.656067 8.252008 7.264120 22 H 9.453643 8.501724 9.106650 8.588776 7.594004 23 H 8.998694 8.262717 9.109309 8.840359 7.868661 24 H 9.336362 8.450299 9.128787 8.696715 7.719486 25 H 7.090209 6.410740 7.304497 7.192186 6.306296 26 H 4.769558 4.072057 4.979186 5.057920 4.311052 27 H 2.650695 2.186943 3.470941 4.020459 3.501893 28 H 1.088033 2.160360 3.430973 4.591740 4.584896 29 H 2.147810 3.415408 3.909083 5.250402 5.693357 30 H 3.387275 3.882916 3.418012 4.504708 5.302620 31 H 6.024873 5.645945 4.353132 4.418833 5.406882 32 H 5.099791 5.056981 4.025832 4.556778 5.521308 33 H 5.108349 5.067069 4.035525 4.548828 5.503724 11 12 13 14 15 11 C 0.000000 12 N 1.295819 0.000000 13 C 2.340409 1.418190 0.000000 14 C 2.978307 2.446160 1.414097 0.000000 15 C 4.312112 3.723906 2.434305 1.396317 0.000000 16 C 5.020055 4.242097 2.824911 2.438076 1.407741 17 C 4.653690 3.722596 2.420545 2.795827 2.423005 18 C 3.471866 2.457662 1.409431 2.440428 2.809981 19 H 3.712932 2.691220 2.170342 3.430231 3.902139 20 H 5.559961 4.602034 3.408746 3.890675 3.417159 21 C 6.501901 5.754566 4.337179 3.825454 2.539329 22 H 7.080485 6.237389 4.843041 4.601869 3.445656 23 H 6.811399 6.240397 4.840910 4.218724 2.917812 24 H 7.024379 6.242676 4.858441 4.154272 2.815311 25 H 5.038855 4.597658 3.422898 2.153624 1.097002 26 H 2.847468 2.655570 2.169040 1.098366 2.176999 27 H 1.101994 2.074656 2.546130 2.783695 3.992847 28 H 2.659747 3.952489 4.835851 5.043229 6.261616 29 H 4.615039 5.790506 6.950945 7.318551 8.617694 30 H 5.334893 6.163076 7.539412 8.194382 9.577745 31 H 6.853918 7.045750 8.419347 9.364136 10.695583 32 H 6.407846 6.860686 8.272842 9.013259 10.396943 33 H 6.414931 6.892060 8.291102 9.219215 10.577173 16 17 18 19 20 16 C 0.000000 17 C 1.412370 0.000000 18 C 2.446169 1.391701 0.000000 19 H 3.436501 2.162919 1.092284 0.000000 20 H 2.172304 1.094873 2.147506 2.478395 0.000000 21 C 1.512489 2.543271 3.829714 4.705399 2.748300 22 H 2.166281 2.645649 4.034063 4.718529 2.393037 23 H 2.171243 3.225744 4.442852 5.330936 3.436910 24 H 2.170875 3.319839 4.512297 5.426124 3.585463 25 H 2.176851 3.424094 3.906665 4.998669 4.333345 26 H 3.438333 3.892894 3.427364 4.326123 4.987518 27 H 4.808698 4.663568 3.703061 4.141339 5.612375 28 H 7.164193 7.010047 5.966654 6.206927 7.917988 29 H 9.501387 9.210158 8.024318 8.054127 10.066005 30 H 10.326377 9.799608 8.463804 8.250944 10.562049 31 H 11.177415 10.379060 9.003091 8.500003 10.942038 32 H 11.079941 10.466772 9.100095 8.783767 11.172026 33 H 11.099681 10.325868 8.935416 8.462239 10.921430 21 22 23 24 25 21 C 0.000000 22 H 1.095646 0.000000 23 H 1.094277 1.769051 0.000000 24 H 1.102994 1.772753 1.766631 0.000000 25 H 2.756202 3.811332 2.923279 2.717544 0.000000 26 H 4.714681 5.577229 5.022326 4.902227 2.495341 27 H 6.205424 6.876583 6.348438 6.756152 4.593995 28 H 8.527150 9.224095 8.580525 9.051767 6.700825 29 H 10.916174 11.568315 11.030512 11.422389 9.074739 30 H 11.823381 12.349642 12.140067 12.302006 10.183570 31 H 12.669188 12.980761 13.250605 13.083773 11.462834 32 H 12.588586 13.041122 13.080968 12.964052 11.043751 33 H 12.605219 12.962296 13.055983 13.117759 11.334076 26 27 28 29 30 26 H 0.000000 27 H 2.576040 0.000000 28 H 4.534953 2.370829 0.000000 29 H 6.756356 4.712621 2.488551 0.000000 30 H 7.739429 5.898565 4.292705 2.469756 0.000000 31 H 9.138205 7.803180 7.106599 5.977203 3.616448 32 H 8.597776 7.223157 6.126257 4.677743 2.321042 33 H 8.966614 7.217366 6.133182 4.688318 2.340181 31 32 33 31 H 0.000000 32 H 1.789984 0.000000 33 H 1.784394 1.791054 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.621060 -1.405075 -0.268998 2 8 0 4.204474 -1.419063 -0.251035 3 6 0 3.557444 -0.237701 -0.047852 4 6 0 4.173232 0.993403 0.158861 5 6 0 3.411777 2.155584 0.381428 6 6 0 2.033348 2.083138 0.390615 7 6 0 1.378150 0.850116 0.168116 8 6 0 2.139909 -0.327228 -0.050519 9 8 0 1.603999 -1.546926 -0.225110 10 1 0 0.612792 -1.478413 -0.165911 11 6 0 -0.073832 0.814285 0.182531 12 7 0 -0.761281 -0.247048 -0.100549 13 6 0 -2.176824 -0.189305 -0.035982 14 6 0 -2.871914 0.747260 -0.835585 15 6 0 -4.267752 0.780164 -0.819558 16 6 0 -5.000964 -0.123846 -0.027787 17 6 0 -4.291934 -1.069080 0.745903 18 6 0 -2.901424 -1.124451 0.730147 19 1 0 -2.367961 -1.875832 1.316600 20 1 0 -4.844369 -1.787019 1.360823 21 6 0 -6.512283 -0.074315 0.005147 22 1 0 -6.926814 -0.926844 0.554507 23 1 0 -6.878606 0.840053 0.481780 24 1 0 -6.935108 -0.099414 -1.013276 25 1 0 -4.789713 1.510359 -1.450260 26 1 0 -2.296666 1.412550 -1.493525 27 1 0 -0.597090 1.756719 0.411462 28 1 0 1.432056 2.973558 0.562124 29 1 0 3.917265 3.102031 0.551241 30 1 0 5.255241 1.062665 0.163297 31 1 0 5.926171 -2.436580 -0.456247 32 1 0 6.012230 -0.755473 -1.064946 33 1 0 6.033812 -1.078811 0.696549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3600257 0.1554729 0.1434232 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1182.1215403417 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.73D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999762 0.021587 0.001212 -0.002761 Ang= 2.50 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) = -785.814313984 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0098 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 -0.000135309 -0.001006027 -0.000248460 2 8 0.000512262 0.000583116 -0.000554107 3 6 -0.000074392 0.000150764 0.000900914 4 6 0.000346660 -0.000477045 0.000006258 5 6 -0.000384337 -0.000109556 -0.000796884 6 6 -0.000483198 0.000689809 0.000022857 7 6 -0.002590418 0.001110332 0.000205633 8 6 0.001370467 -0.003382605 0.002045169 9 8 -0.000613469 -0.000069843 0.002928606 10 1 0.006718718 0.001976063 -0.002814134 11 6 -0.003298267 0.008325882 0.006396029 12 7 -0.003238227 -0.015390665 -0.002229924 13 6 0.003139662 0.011022505 0.000284473 14 6 -0.002200665 -0.003400642 -0.001992852 15 6 -0.001490494 0.000452289 -0.000119066 16 6 -0.000514277 -0.003484224 -0.003093399 17 6 0.002695254 0.003232054 0.005511881 18 6 0.004554408 0.002426411 -0.005663260 19 1 0.003714001 0.002139043 0.001313538 20 1 0.003979435 0.002847131 -0.001409385 21 6 -0.002859823 0.005693933 0.000292436 22 1 0.000785844 -0.000000018 -0.000155972 23 1 0.001615529 -0.001191846 0.000518183 24 1 0.000192174 -0.003540628 -0.001194854 25 1 -0.004707099 -0.003575591 -0.001942025 26 1 -0.004645005 -0.005144480 0.004582634 27 1 -0.001235694 -0.001247717 -0.002962919 28 1 -0.000685588 0.000136800 -0.000244174 29 1 -0.000412369 0.000321239 0.000079742 30 1 -0.000063252 0.000146978 0.000010772 31 1 0.000402219 0.000408146 0.000024415 32 1 -0.000625534 -0.000152084 0.000175622 33 1 0.000230785 0.000510478 0.000122253 ------------------------------------------------------------------- Cartesian Forces: Max 0.015390665 RMS 0.003145928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011581929 RMS 0.002877559 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 7 5 DE= 3.58D-03 DEPred=-9.17D-04 R=-3.90D+00 Trust test=-3.90D+00 RLast= 6.37D-01 DXMaxT set to 2.23D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00631 0.01408 0.01475 0.01516 Eigenvalues --- 0.01748 0.01883 0.01943 0.01961 0.02001 Eigenvalues --- 0.02031 0.02042 0.02055 0.02088 0.02094 Eigenvalues --- 0.02099 0.02119 0.02128 0.02130 0.02145 Eigenvalues --- 0.02173 0.02190 0.02219 0.02266 0.02974 Eigenvalues --- 0.05487 0.07014 0.07093 0.10030 0.10636 Eigenvalues --- 0.15559 0.15984 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16371 0.16967 Eigenvalues --- 0.20818 0.22027 0.22083 0.22669 0.22990 Eigenvalues --- 0.23540 0.24774 0.24912 0.24985 0.24989 Eigenvalues --- 0.25000 0.25006 0.25719 0.31231 0.31382 Eigenvalues --- 0.33553 0.33769 0.33796 0.33872 0.34206 Eigenvalues --- 0.34263 0.34531 0.34618 0.34673 0.34847 Eigenvalues --- 0.35076 0.35113 0.35282 0.35493 0.38328 Eigenvalues --- 0.40434 0.40863 0.41090 0.41730 0.43023 Eigenvalues --- 0.43116 0.43945 0.44413 0.45019 0.45648 Eigenvalues --- 0.46162 0.46484 0.47439 0.48147 0.49812 Eigenvalues --- 0.52382 0.57654 0.68986 RFO step: Lambda=-7.27495858D-04 EMin= 3.77444409D-03 Quartic linear search produced a step of -0.87522. Iteration 1 RMS(Cart)= 0.12291670 RMS(Int)= 0.04100083 Iteration 2 RMS(Cart)= 0.12772045 RMS(Int)= 0.01945913 Iteration 3 RMS(Cart)= 0.10914321 RMS(Int)= 0.00338213 Iteration 4 RMS(Cart)= 0.00530521 RMS(Int)= 0.00005557 Iteration 5 RMS(Cart)= 0.00001552 RMS(Int)= 0.00005515 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67731 -0.00009 -0.00081 0.00015 -0.00066 2.67665 R2 2.06332 -0.00028 -0.00088 0.00067 -0.00021 2.06311 R3 2.07743 -0.00057 -0.00123 0.00078 -0.00045 2.07699 R4 2.07792 -0.00044 -0.00217 0.00164 -0.00052 2.07740 R5 2.57416 0.00001 0.00009 0.00083 0.00092 2.57507 R6 2.63042 -0.00017 -0.00166 0.00121 -0.00043 2.62998 R7 2.68409 -0.00071 -0.00095 -0.00011 -0.00105 2.68304 R8 2.65909 -0.00016 -0.00029 0.00163 0.00135 2.66044 R9 2.04890 -0.00002 -0.00008 0.00005 -0.00003 2.04888 R10 2.60851 0.00096 -0.00018 0.00046 0.00028 2.60879 R11 2.05287 -0.00047 -0.00151 0.00105 -0.00046 2.05241 R12 2.67190 -0.00107 -0.00053 0.00143 0.00088 2.67278 R13 2.05608 -0.00071 -0.00185 0.00139 -0.00046 2.05562 R14 2.68196 -0.00797 -0.00611 -0.00024 -0.00636 2.67560 R15 2.74482 -0.00156 -0.00389 0.00002 -0.00387 2.74095 R16 2.53910 -0.00519 -0.00782 0.00050 -0.00732 2.53177 R17 1.88091 -0.00289 0.00626 -0.00079 0.00548 1.88639 R18 2.44874 -0.00559 -0.00728 0.00451 -0.00277 2.44597 R19 2.08247 -0.00219 -0.00874 0.00563 -0.00311 2.07935 R20 2.67999 -0.00358 -0.02117 0.00446 -0.01670 2.66329 R21 2.67226 -0.00827 -0.01948 0.01641 -0.00307 2.66919 R22 2.66344 -0.00918 -0.01569 0.01105 -0.00465 2.65879 R23 2.63866 -0.00259 -0.00820 -0.00097 -0.00916 2.62949 R24 2.07561 -0.00822 -0.02677 0.01854 -0.00823 2.06738 R25 2.66025 -0.00697 -0.01333 0.01554 0.00222 2.66246 R26 2.07303 -0.00606 -0.01988 0.01304 -0.00685 2.06619 R27 2.66899 -0.00989 -0.02375 0.01060 -0.01315 2.65584 R28 2.85819 -0.00057 -0.00337 0.00050 -0.00287 2.85532 R29 2.62993 0.00099 0.00100 0.00102 0.00201 2.63194 R30 2.06901 -0.00499 -0.01616 0.01015 -0.00602 2.06299 R31 2.06412 -0.00431 -0.01380 0.00898 -0.00482 2.05930 R32 2.07047 -0.00070 -0.00241 0.00129 -0.00112 2.06935 R33 2.06788 0.00205 0.00868 -0.00602 0.00266 2.07055 R34 2.08436 -0.00372 -0.01488 0.01074 -0.00414 2.08021 A1 1.84653 0.00013 0.00096 -0.00035 0.00061 1.84714 A2 1.95066 -0.00025 -0.00222 0.00158 -0.00063 1.95003 A3 1.94670 0.00028 0.00245 -0.00135 0.00110 1.94780 A4 1.91202 -0.00046 -0.00623 0.00401 -0.00222 1.90981 A5 1.90288 0.00036 0.00549 -0.00381 0.00169 1.90456 A6 1.90379 -0.00005 -0.00042 -0.00010 -0.00052 1.90327 A7 2.05812 0.00003 0.00004 -0.00079 -0.00076 2.05736 A8 2.18837 0.00009 -0.00019 0.00054 0.00032 2.18869 A9 2.00326 0.00153 0.00213 0.00035 0.00246 2.00571 A10 2.09155 -0.00162 -0.00193 -0.00086 -0.00278 2.08877 A11 2.11131 -0.00069 -0.00183 0.00030 -0.00148 2.10982 A12 2.09277 0.00025 0.00073 -0.00010 0.00063 2.09340 A13 2.07902 0.00045 0.00119 -0.00025 0.00094 2.07996 A14 2.09219 -0.00002 0.00130 0.00014 0.00145 2.09364 A15 2.08575 -0.00013 -0.00139 0.00032 -0.00106 2.08469 A16 2.10523 0.00015 0.00011 -0.00050 -0.00039 2.10484 A17 2.10304 -0.00085 0.00067 -0.00102 -0.00038 2.10267 A18 2.10594 0.00066 0.00014 0.00014 0.00029 2.10623 A19 2.07418 0.00020 -0.00079 0.00090 0.00011 2.07429 A20 2.09319 0.00029 -0.00379 0.00073 -0.00305 2.09014 A21 2.07508 0.00629 0.00966 0.00216 0.01188 2.08696 A22 2.11486 -0.00658 -0.00584 -0.00307 -0.00885 2.10601 A23 2.07498 0.00291 0.00562 0.00064 0.00628 2.08126 A24 2.04375 0.00681 0.01419 0.00355 0.01777 2.06152 A25 2.16396 -0.00967 -0.01940 -0.00418 -0.02356 2.14040 A26 1.90391 -0.01158 -0.03724 -0.01095 -0.04820 1.85571 A27 2.15120 -0.00384 -0.00707 -0.00671 -0.01373 2.13747 A28 2.04387 -0.00027 -0.01332 -0.00528 -0.01855 2.02532 A29 2.08740 0.00420 0.02079 0.01202 0.03286 2.12027 A30 2.07856 0.00183 0.03196 0.01381 0.04578 2.12434 A31 2.08501 0.00889 0.06498 0.00816 0.07316 2.15817 A32 2.10701 -0.00534 -0.04317 -0.01142 -0.05458 2.05243 A33 2.08759 -0.00346 -0.01905 0.00351 -0.01556 2.07203 A34 2.09496 0.00168 0.00588 -0.00338 0.00246 2.09742 A35 2.07424 -0.00007 0.01400 0.01300 0.02698 2.10122 A36 2.11315 -0.00161 -0.01991 -0.00908 -0.02902 2.08413 A37 2.10829 0.00195 0.01160 -0.00155 0.01004 2.11834 A38 2.07685 0.00049 0.00354 -0.00492 -0.00137 2.07548 A39 2.09785 -0.00244 -0.01503 0.00643 -0.00859 2.08926 A40 2.06736 -0.00309 -0.01287 0.00531 -0.00750 2.05986 A41 2.10791 0.00106 0.00083 -0.00138 -0.00046 2.10745 A42 2.10786 0.00203 0.01201 -0.00409 0.00801 2.11587 A43 2.12000 0.00074 -0.00133 -0.00420 -0.00555 2.11445 A44 2.08657 -0.00140 -0.00355 0.00528 0.00176 2.08833 A45 2.07648 0.00066 0.00498 -0.00114 0.00387 2.08034 A46 2.08682 0.00220 0.01643 0.00075 0.01714 2.10396 A47 2.09114 -0.00230 -0.01986 0.00426 -0.01558 2.07556 A48 2.10513 0.00010 0.00344 -0.00495 -0.00150 2.10363 A49 1.94281 0.00015 0.00205 -0.00132 0.00077 1.94357 A50 1.95126 -0.00062 -0.00840 0.00482 -0.00357 1.94769 A51 1.94142 0.00059 0.00626 -0.00468 0.00160 1.94302 A52 1.88087 -0.00009 -0.00652 0.00615 -0.00034 1.88052 A53 1.87572 0.00004 0.00746 -0.00485 0.00266 1.87837 A54 1.86801 -0.00007 -0.00088 -0.00012 -0.00102 1.86699 D1 -3.12886 0.00030 -0.00694 -0.00801 -0.01495 3.13937 D2 -1.04891 -0.00032 -0.01507 -0.00252 -0.01760 -1.06651 D3 1.08753 -0.00036 -0.01545 -0.00249 -0.01794 1.06959 D4 -0.01167 0.00016 0.00533 0.01106 0.01640 0.00473 D5 3.13529 -0.00032 0.00280 0.00236 0.00515 3.14044 D6 -3.12345 -0.00082 -0.01968 0.00233 -0.01740 -3.14086 D7 0.00327 -0.00031 -0.00453 -0.00103 -0.00558 -0.00231 D8 0.01252 -0.00031 -0.01703 0.01143 -0.00565 0.00688 D9 3.13924 0.00020 -0.00188 0.00808 0.00617 -3.13777 D10 3.12958 0.00027 0.01945 -0.01447 0.00494 3.13453 D11 0.02040 -0.00111 -0.01383 -0.01449 -0.02838 -0.00798 D12 -0.00696 -0.00019 0.01707 -0.02265 -0.00562 -0.01258 D13 -3.11615 -0.00156 -0.01621 -0.02267 -0.03894 3.12809 D14 -0.00499 0.00035 0.00375 0.00292 0.00666 0.00168 D15 3.12957 0.00033 0.01109 -0.00242 0.00867 3.13824 D16 -3.13182 -0.00016 -0.01128 0.00625 -0.00506 -3.13689 D17 0.00273 -0.00018 -0.00395 0.00091 -0.00306 -0.00033 D18 -0.00810 0.00012 0.00937 -0.00566 0.00371 -0.00439 D19 3.14086 -0.00038 0.00324 -0.00891 -0.00568 3.13518 D20 3.14061 0.00014 0.00196 -0.00026 0.00169 -3.14088 D21 0.00639 -0.00036 -0.00418 -0.00351 -0.00770 -0.00131 D22 0.01347 -0.00060 -0.00904 -0.00594 -0.01495 -0.00148 D23 -3.13933 -0.00105 0.00701 -0.02376 -0.01681 3.12704 D24 -3.13535 -0.00011 -0.00302 -0.00275 -0.00574 -3.14109 D25 -0.00497 -0.00056 0.01304 -0.02058 -0.00760 -0.01257 D26 -0.00584 0.00063 -0.00422 0.01997 0.01577 0.00993 D27 3.10096 0.00245 0.03139 0.02014 0.05152 -3.13070 D28 -3.13596 0.00100 -0.02058 0.03817 0.01752 -3.11844 D29 -0.02916 0.00282 0.01503 0.03835 0.05327 0.02411 D30 3.05683 0.00355 0.11447 -0.02383 0.09060 -3.13576 D31 -0.04404 0.00082 0.05834 -0.02513 0.03331 -0.01072 D32 -0.09612 0.00315 0.13071 -0.04185 0.08876 -0.00736 D33 3.08620 0.00041 0.07459 -0.04316 0.03148 3.11768 D34 3.09753 0.00377 0.03107 0.03302 0.06409 -3.12157 D35 -0.00984 0.00204 -0.00398 0.03290 0.02892 0.01908 D36 3.12232 0.00142 0.07439 -0.04537 0.02888 -3.13198 D37 -0.06097 0.00411 0.13231 -0.04443 0.08802 0.02705 D38 1.02136 -0.00279 -0.35338 -0.23746 -0.59076 0.43059 D39 -2.21148 -0.00183 -0.30182 -0.23403 -0.53593 -2.74741 D40 3.09916 0.00017 0.03117 -0.00203 0.02940 3.12857 D41 0.00097 -0.00003 0.03271 -0.01577 0.01695 0.01792 D42 0.04779 -0.00068 -0.01937 -0.00463 -0.02402 0.02377 D43 -3.05041 -0.00088 -0.01783 -0.01837 -0.03647 -3.08688 D44 -3.10962 -0.00085 -0.03339 0.00702 -0.02628 -3.13590 D45 0.04727 -0.00084 -0.03372 0.00236 -0.03125 0.01602 D46 -0.05940 0.00076 0.01985 0.01070 0.03053 -0.02887 D47 3.09749 0.00077 0.01951 0.00604 0.02557 3.12306 D48 -0.01566 0.00032 0.01637 -0.00854 0.00786 -0.00780 D49 -3.13639 0.00010 0.00919 -0.00650 0.00277 -3.13361 D50 3.08154 0.00056 0.01569 0.00607 0.02160 3.10314 D51 -0.03918 0.00035 0.00851 0.00811 0.01651 -0.02267 D52 -0.00470 -0.00014 -0.01390 0.01523 0.00121 -0.00349 D53 3.12553 0.00009 0.00831 -0.00130 0.00709 3.13262 D54 3.11577 0.00011 -0.00650 0.01303 0.00643 3.12220 D55 -0.03718 0.00035 0.01571 -0.00350 0.01230 -0.02488 D56 -0.00742 0.00025 0.01471 -0.00894 0.00584 -0.00158 D57 -3.13135 -0.00006 0.00451 -0.00505 -0.00047 -3.13182 D58 -3.13765 0.00003 -0.00759 0.00758 -0.00001 -3.13766 D59 0.02160 -0.00029 -0.01779 0.01146 -0.00632 0.01528 D60 3.00317 0.00020 0.01245 0.00396 0.01645 3.01962 D61 -1.17542 -0.00024 -0.00017 0.01423 0.01409 -1.16133 D62 0.91183 -0.00034 -0.00273 0.01414 0.01148 0.92331 D63 -0.15005 0.00041 0.03538 -0.01290 0.02242 -0.12763 D64 1.95455 -0.00003 0.02275 -0.00263 0.02005 1.97460 D65 -2.24139 -0.00014 0.02020 -0.00272 0.01745 -2.22394 D66 0.03964 -0.00045 -0.01765 -0.00405 -0.02159 0.01804 D67 -3.11738 -0.00048 -0.01750 0.00074 -0.01667 -3.13405 D68 -3.11952 -0.00015 -0.00753 -0.00784 -0.01533 -3.13485 D69 0.00665 -0.00019 -0.00739 -0.00306 -0.01041 -0.00376 Item Value Threshold Converged? Maximum Force 0.011582 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 1.235153 0.001800 NO RMS Displacement 0.322695 0.001200 NO Predicted change in Energy=-3.344124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056610 0.148138 -0.026904 2 8 0 0.030068 0.148454 1.389268 3 6 0 1.216478 0.028885 2.048817 4 6 0 2.465476 -0.089466 1.446406 5 6 0 3.633835 -0.208847 2.222749 6 6 0 3.548664 -0.211444 3.600627 7 6 0 2.293967 -0.089489 4.241963 8 6 0 1.117133 0.037965 3.465114 9 8 0 -0.098892 0.169224 4.011920 10 1 0 0.037032 0.172592 5.000850 11 6 0 2.225196 -0.112781 5.690592 12 7 0 1.107106 -0.012055 6.334854 13 6 0 1.059824 -0.025119 7.743353 14 6 0 2.143882 0.352185 8.566479 15 6 0 2.012433 0.326505 9.951486 16 6 0 0.806164 -0.062729 10.566670 17 6 0 -0.270868 -0.423186 9.738872 18 6 0 -0.153646 -0.395838 8.351319 19 1 0 -0.997523 -0.670678 7.718975 20 1 0 -1.220839 -0.720304 10.187268 21 6 0 0.682610 -0.096551 12.072199 22 1 0 -0.347522 -0.299382 12.383367 23 1 0 1.322673 -0.869442 12.512073 24 1 0 0.983292 0.862941 12.520230 25 1 0 2.862241 0.629964 10.568914 26 1 0 3.083265 0.694313 8.122217 27 1 0 3.182887 -0.238094 6.217742 28 1 0 4.443219 -0.309003 4.211802 29 1 0 4.596178 -0.303029 1.728162 30 1 0 2.546668 -0.093297 0.365238 31 1 0 -0.982981 0.250139 -0.344337 32 1 0 0.643870 0.988496 -0.423048 33 1 0 0.463703 -0.792717 -0.423832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416421 0.000000 3 C 2.380784 1.362670 0.000000 4 C 2.833678 2.447669 1.391726 0.000000 5 C 4.240863 3.716112 2.435238 1.407844 0.000000 6 C 5.048042 4.171349 2.811577 2.414300 1.380510 7 C 4.825501 3.649619 2.446402 2.800813 2.426256 8 C 3.651169 2.345859 1.419805 2.430935 2.817476 9 O 4.041872 2.625903 2.367207 3.636588 4.156600 10 H 5.027852 3.611669 3.182176 4.312782 4.560738 11 C 6.120507 4.836137 3.781548 4.251046 3.744253 12 N 6.449897 5.064049 4.287628 5.074257 4.830372 13 C 7.836667 6.439326 5.696946 6.452250 6.093960 14 C 8.845597 7.484790 6.591246 7.141003 6.540461 15 C 10.169824 8.790509 7.948226 8.527289 7.915107 16 C 10.622152 9.212580 8.528222 9.270019 8.811248 17 C 9.787954 8.374558 7.845605 8.738647 8.472589 18 C 8.398496 6.985711 6.463680 7.391311 7.206895 19 H 7.860045 6.464682 6.127143 7.188553 7.202171 20 H 10.330314 8.928847 8.528551 9.507342 9.341467 21 C 12.117758 10.705646 10.038374 10.774328 10.282704 22 H 12.424911 11.009693 10.457379 11.294872 10.913182 23 H 12.643747 11.243831 10.502286 11.151832 10.566364 24 H 12.601598 11.194527 10.507165 11.213096 10.687012 25 H 10.971558 9.618677 8.698384 9.159429 8.423623 26 H 8.710173 7.413000 6.388573 6.749994 5.993541 27 H 6.994168 5.779606 4.617140 4.827258 4.020470 28 H 6.117021 5.258505 3.899299 3.406917 2.149760 29 H 4.887892 4.600875 3.411064 2.159835 1.086090 30 H 2.532283 2.727702 2.149133 1.084219 2.155373 31 H 1.091750 2.010471 3.257877 3.900506 5.302414 32 H 1.099093 2.089716 2.712720 2.824024 4.168185 33 H 1.099311 2.088343 2.712139 2.828330 4.170736 6 7 8 9 10 6 C 0.000000 7 C 1.414373 0.000000 8 C 2.448042 1.415866 0.000000 9 O 3.690358 2.417773 1.339756 0.000000 10 H 3.799957 2.395485 1.882347 0.998233 0.000000 11 C 2.475734 1.450448 2.490639 2.880773 2.311978 12 N 3.671098 2.407245 2.870194 2.623607 1.720093 13 C 4.836447 3.713083 4.279088 3.912030 2.933686 14 C 5.191414 4.349603 5.213145 5.080110 4.145453 15 C 6.556127 5.731576 6.554223 6.305622 5.332419 16 C 7.487936 6.497399 7.109075 6.621002 5.623637 17 C 7.232684 6.075010 6.441992 5.760079 4.785249 18 C 6.025792 4.792855 5.067353 4.376376 3.403691 19 H 6.151382 4.822997 4.803049 3.905794 3.028136 20 H 8.148064 6.935304 7.157405 6.339160 5.410955 21 C 8.943993 7.994318 8.619097 8.102437 7.105856 22 H 9.608565 8.561774 9.044018 8.388237 7.407576 23 H 9.208793 8.363400 9.094675 8.680569 7.691371 24 H 9.343167 8.435325 9.093604 8.604865 7.610064 25 H 7.052387 6.393032 7.338926 7.209352 6.260537 26 H 4.634843 4.036546 5.097556 5.224594 4.392569 27 H 2.642687 2.171628 3.452609 3.975127 3.397925 28 H 1.087788 2.160644 3.426482 4.571590 4.502113 29 H 2.147509 3.415402 3.903464 5.242353 5.632275 30 H 3.389055 3.884954 3.416142 4.512893 5.278055 31 H 6.025911 5.646935 4.355159 4.445800 5.442193 32 H 5.105649 5.064306 4.030544 4.570760 5.518389 33 H 5.104032 5.061032 4.030001 4.573592 5.526396 11 12 13 14 15 11 C 0.000000 12 N 1.294351 0.000000 13 C 2.362118 1.409353 0.000000 14 C 2.914367 2.487514 1.412473 0.000000 15 C 4.288759 3.743563 2.430423 1.391467 0.000000 16 C 5.078611 4.242806 2.834939 2.441804 1.408914 17 C 4.766053 3.695292 2.431316 2.794052 2.412614 18 C 3.580290 2.408924 1.406970 2.425792 2.788228 19 H 3.848571 2.603658 2.156389 3.410709 3.877926 20 H 5.697749 4.556538 3.414298 3.885684 3.406677 21 C 6.565420 5.753648 4.345838 3.824494 2.538667 22 H 7.172651 6.227600 4.856498 4.604374 3.446036 23 H 6.922405 6.240162 4.850017 4.211231 2.909066 24 H 7.009873 6.248186 4.859328 4.152106 2.818748 25 H 4.975492 4.628169 3.414914 2.145447 1.093380 26 H 2.701940 2.756597 2.180696 1.094012 2.151323 27 H 1.100347 2.091334 2.623022 2.635247 3.953426 28 H 2.673004 3.965499 4.898960 4.968635 6.265506 29 H 4.621537 5.786182 6.983234 7.294220 8.642633 30 H 5.335084 6.141275 7.526748 8.223202 9.610296 31 H 6.844303 7.003485 8.346229 9.444063 10.722980 32 H 6.410148 6.847257 8.239571 9.136002 10.485330 33 H 6.399325 6.833977 8.224809 9.217348 10.549808 16 17 18 19 20 16 C 0.000000 17 C 1.405410 0.000000 18 C 2.437207 1.392765 0.000000 19 H 3.425238 2.160848 1.089735 0.000000 20 H 2.164508 1.091688 2.148230 2.478871 0.000000 21 C 1.510969 2.541698 3.825422 4.701386 2.750482 22 H 2.165036 2.648500 4.037859 4.724078 2.400564 23 H 2.168447 3.229421 4.440236 5.328847 3.449118 24 H 2.169017 3.311041 4.500775 5.415502 3.578767 25 H 2.169627 3.408001 3.881440 4.971076 4.317456 26 H 3.425442 3.887492 3.423231 4.321878 4.979045 27 H 4.959107 4.935691 3.963519 4.462808 5.948317 28 H 7.326197 7.265271 6.186623 6.483266 8.243599 29 H 9.619832 9.374116 8.150806 8.204541 10.274643 30 H 10.348889 9.793485 8.435681 8.183649 10.538478 31 H 11.061148 10.130725 8.758967 8.115733 10.578896 32 H 11.041074 10.300205 8.918628 8.469921 10.907609 33 H 11.020041 10.195917 8.805788 8.273777 10.744226 21 22 23 24 25 21 C 0.000000 22 H 1.095052 0.000000 23 H 1.095687 1.769488 0.000000 24 H 1.100802 1.772228 1.765331 0.000000 25 H 2.745630 3.802434 2.897302 2.718890 0.000000 26 H 4.689453 5.560137 4.981551 4.876561 2.457502 27 H 6.367581 7.105102 6.593755 6.765490 4.448487 28 H 8.716258 9.472368 8.885179 9.076041 6.617705 29 H 11.061544 11.746215 11.284033 11.440330 9.057367 30 H 11.854436 12.363423 12.232995 12.292370 10.234143 31 H 12.532548 12.755399 13.109416 13.028386 11.577091 32 H 12.542330 12.909134 13.085491 12.948337 11.219311 33 H 12.517323 12.842344 12.964620 13.059860 11.340965 26 27 28 29 30 26 H 0.000000 27 H 2.122812 0.000000 28 H 4.259983 2.370076 0.000000 29 H 6.645865 4.707221 2.488353 0.000000 30 H 7.815304 5.888764 4.294123 2.470231 0.000000 31 H 9.402881 7.788049 7.107369 5.977313 3.616610 32 H 8.891498 7.214653 6.131916 4.681505 2.326438 33 H 9.061364 7.198061 6.128592 4.684894 2.334645 31 32 33 31 H 0.000000 32 H 1.788298 0.000000 33 H 1.785150 1.790302 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.537968 -1.564972 -0.131722 2 8 0 4.122798 -1.506670 -0.143679 3 6 0 3.534458 -0.283293 -0.025037 4 6 0 4.209528 0.927001 0.102907 5 6 0 3.503529 2.139353 0.220342 6 6 0 2.123051 2.136830 0.211390 7 6 0 1.408816 0.923188 0.079504 8 6 0 2.114880 -0.297627 -0.046032 9 8 0 1.497394 -1.478296 -0.186306 10 1 0 0.518434 -1.283391 -0.197223 11 6 0 -0.041477 0.941204 0.090731 12 7 0 -0.750634 -0.135969 -0.019438 13 6 0 -2.159498 -0.098873 -0.018031 14 6 0 -2.913088 1.033750 -0.397958 15 6 0 -4.303645 0.985383 -0.384060 16 6 0 -4.993151 -0.183148 -0.004384 17 6 0 -4.234337 -1.308983 0.358763 18 6 0 -2.842075 -1.274964 0.343164 19 1 0 -2.263688 -2.156081 0.619978 20 1 0 -4.741251 -2.231364 0.648648 21 6 0 -6.503606 -0.216444 0.016704 22 1 0 -6.877551 -1.226752 0.213124 23 1 0 -6.910831 0.446286 0.788382 24 1 0 -6.924802 0.113650 -0.945271 25 1 0 -4.866548 1.871621 -0.689350 26 1 0 -2.410557 1.945957 -0.732926 27 1 0 -0.511395 1.928328 0.215337 28 1 0 1.565714 3.066052 0.307322 29 1 0 4.054019 3.070044 0.322163 30 1 0 5.293548 0.943298 0.115854 31 1 0 5.793456 -2.621367 -0.235034 32 1 0 5.975559 -0.999751 -0.966614 33 1 0 5.950669 -1.185445 0.813858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3391123 0.1582601 0.1426956 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.7804826497 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999940 -0.010978 -0.000508 0.000049 Ang= -1.26 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999740 -0.022594 -0.001161 0.002762 Ang= -2.61 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.817432636 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0096 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 -0.000030666 -0.000634007 -0.000169508 2 8 0.000300162 0.000138939 0.000006062 3 6 0.000406166 0.000369635 -0.000126973 4 6 -0.000163306 -0.000331257 0.000234877 5 6 -0.000132471 -0.000125250 0.000046106 6 6 -0.000076761 -0.000213485 -0.000050547 7 6 0.000556623 0.000215871 0.000839870 8 6 -0.000812753 0.000612917 -0.000376805 9 8 0.000793325 0.000552294 -0.002315259 10 1 -0.001089612 -0.001604348 0.001574060 11 6 0.000438523 -0.000272323 -0.000063427 12 7 0.001670446 -0.000419120 0.001533337 13 6 0.001075987 0.001698323 0.001544505 14 6 -0.000829330 -0.000065641 -0.001599314 15 6 -0.001433963 -0.000055131 0.001517118 16 6 0.000479848 -0.001318208 -0.002385890 17 6 0.002034663 0.001150609 0.002442789 18 6 0.002413967 0.000565990 -0.002310442 19 1 0.002423065 0.000738408 0.000859091 20 1 0.002803764 0.000799318 -0.000660167 21 6 -0.000521980 0.003944366 0.000230507 22 1 0.000432966 -0.000174348 -0.000057467 23 1 0.000663294 -0.000977829 0.000354822 24 1 -0.000546184 -0.002190002 -0.000798052 25 1 -0.003311493 -0.001071840 -0.001301886 26 1 -0.005017999 -0.001360036 0.002211399 27 1 -0.001906903 -0.000693534 -0.001310027 28 1 -0.000328794 0.000036709 -0.000186128 29 1 -0.000273139 0.000128496 0.000070925 30 1 0.000018584 0.000040310 0.000016676 31 1 0.000207908 0.000289792 0.000011176 32 1 -0.000296178 -0.000116677 0.000134366 33 1 0.000052240 0.000341055 0.000084206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017999 RMS 0.001262289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005632021 RMS 0.001353581 Search for a local minimum. Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 8 5 DE= 4.61D-04 DEPred=-3.34D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.22D-01 DXMaxT set to 1.12D-01 ITU= -1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68835. Iteration 1 RMS(Cart)= 0.13088583 RMS(Int)= 0.00467528 Iteration 2 RMS(Cart)= 0.00988892 RMS(Int)= 0.00002011 Iteration 3 RMS(Cart)= 0.00004988 RMS(Int)= 0.00000445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67665 -0.00006 -0.00018 0.00000 -0.00018 2.67646 R2 2.06311 -0.00017 -0.00055 0.00000 -0.00055 2.06256 R3 2.07699 -0.00030 -0.00065 0.00000 -0.00065 2.07633 R4 2.07740 -0.00030 -0.00134 0.00000 -0.00134 2.07605 R5 2.57507 -0.00023 -0.00056 0.00000 -0.00056 2.57451 R6 2.62998 -0.00070 -0.00101 0.00000 -0.00101 2.62897 R7 2.68304 0.00009 -0.00002 0.00000 -0.00002 2.68303 R8 2.66044 -0.00073 -0.00116 0.00000 -0.00116 2.65928 R9 2.04888 -0.00002 -0.00005 0.00000 -0.00005 2.04883 R10 2.60879 -0.00039 -0.00033 0.00000 -0.00033 2.60845 R11 2.05241 -0.00029 -0.00087 0.00000 -0.00087 2.05154 R12 2.67278 -0.00018 -0.00102 0.00000 -0.00102 2.67175 R13 2.05562 -0.00038 -0.00114 0.00000 -0.00114 2.05449 R14 2.67560 0.00172 -0.00043 0.00000 -0.00043 2.67517 R15 2.74095 0.00016 -0.00039 0.00000 -0.00039 2.74056 R16 2.53177 -0.00014 -0.00111 0.00000 -0.00111 2.53066 R17 1.88639 0.00141 0.00116 0.00000 0.00116 1.88754 R18 2.44597 -0.00113 -0.00382 0.00000 -0.00382 2.44215 R19 2.07935 -0.00221 -0.00473 0.00000 -0.00473 2.07462 R20 2.66329 0.00001 -0.00515 0.00000 -0.00515 2.65814 R21 2.66919 -0.00442 -0.01321 0.00000 -0.01321 2.65597 R22 2.65879 -0.00511 -0.00914 0.00000 -0.00914 2.64965 R23 2.62949 -0.00076 -0.00014 0.00000 -0.00014 2.62935 R24 2.06738 -0.00563 -0.01539 0.00000 -0.01539 2.05199 R25 2.66246 -0.00533 -0.01201 0.00000 -0.01201 2.65045 R26 2.06619 -0.00361 -0.01093 0.00000 -0.01093 2.05526 R27 2.65584 -0.00524 -0.00963 0.00000 -0.00963 2.64621 R28 2.85532 -0.00028 -0.00067 0.00000 -0.00067 2.85464 R29 2.63194 0.00005 -0.00060 0.00000 -0.00060 2.63135 R30 2.06299 -0.00293 -0.00857 0.00000 -0.00857 2.05442 R31 2.05930 -0.00256 -0.00754 0.00000 -0.00754 2.05177 R32 2.06935 -0.00039 -0.00112 0.00000 -0.00112 2.06822 R33 2.07055 0.00122 0.00499 0.00000 0.00499 2.07554 R34 2.08021 -0.00238 -0.00885 0.00000 -0.00885 2.07136 A1 1.84714 0.00007 0.00033 0.00000 0.00033 1.84747 A2 1.95003 -0.00018 -0.00131 0.00000 -0.00131 1.94872 A3 1.94780 0.00016 0.00117 0.00000 0.00117 1.94897 A4 1.90981 -0.00025 -0.00338 0.00000 -0.00337 1.90643 A5 1.90456 0.00022 0.00316 0.00000 0.00316 1.90772 A6 1.90327 -0.00001 0.00003 0.00000 0.00003 1.90330 A7 2.05736 0.00005 0.00055 0.00000 0.00055 2.05791 A8 2.18869 -0.00032 -0.00037 0.00000 -0.00038 2.18831 A9 2.00571 -0.00024 -0.00002 0.00000 -0.00002 2.00569 A10 2.08877 0.00056 0.00040 0.00000 0.00041 2.08918 A11 2.10982 -0.00007 -0.00042 0.00000 -0.00041 2.10941 A12 2.09340 0.00005 0.00014 0.00000 0.00013 2.09353 A13 2.07996 0.00002 0.00029 0.00000 0.00028 2.08024 A14 2.09364 0.00012 0.00002 0.00000 0.00002 2.09366 A15 2.08469 -0.00013 -0.00036 0.00000 -0.00036 2.08433 A16 2.10484 0.00001 0.00035 0.00000 0.00035 2.10519 A17 2.10267 0.00062 0.00079 0.00000 0.00079 2.10345 A18 2.10623 -0.00028 -0.00009 0.00000 -0.00009 2.10614 A19 2.07429 -0.00034 -0.00070 0.00000 -0.00070 2.07359 A20 2.09014 -0.00078 -0.00088 0.00000 -0.00086 2.08928 A21 2.08696 -0.00200 -0.00058 0.00000 -0.00057 2.08639 A22 2.10601 0.00278 0.00150 0.00000 0.00151 2.10752 A23 2.08126 -0.00044 0.00010 0.00000 0.00011 2.08137 A24 2.06152 -0.00178 -0.00107 0.00000 -0.00107 2.06045 A25 2.14040 0.00222 0.00096 0.00000 0.00095 2.14135 A26 1.85571 0.00212 0.00388 0.00000 0.00388 1.85960 A27 2.13747 0.00147 0.00389 0.00000 0.00389 2.14137 A28 2.02532 -0.00100 0.00229 0.00000 0.00229 2.02762 A29 2.12027 -0.00047 -0.00627 0.00000 -0.00626 2.11400 A30 2.12434 0.00405 -0.00637 0.00000 -0.00637 2.11797 A31 2.15817 0.00414 0.00074 0.00000 0.00074 2.15892 A32 2.05243 -0.00198 0.00361 0.00000 0.00361 2.05604 A33 2.07203 -0.00216 -0.00428 0.00000 -0.00427 2.06775 A34 2.09742 0.00119 0.00293 0.00000 0.00294 2.10036 A35 2.10122 -0.00068 -0.00756 0.00000 -0.00756 2.09366 A36 2.08413 -0.00051 0.00431 0.00000 0.00432 2.08845 A37 2.11834 0.00078 0.00221 0.00000 0.00221 2.12055 A38 2.07548 0.00053 0.00373 0.00000 0.00373 2.07921 A39 2.08926 -0.00131 -0.00591 0.00000 -0.00591 2.08335 A40 2.05986 -0.00156 -0.00496 0.00000 -0.00495 2.05491 A41 2.10745 0.00051 0.00097 0.00000 0.00098 2.10843 A42 2.11587 0.00105 0.00393 0.00000 0.00395 2.11982 A43 2.11445 0.00081 0.00277 0.00000 0.00278 2.11723 A44 2.08833 -0.00102 -0.00400 0.00000 -0.00400 2.08433 A45 2.08034 0.00021 0.00125 0.00000 0.00125 2.08160 A46 2.10396 0.00094 0.00112 0.00000 0.00113 2.10508 A47 2.07556 -0.00127 -0.00489 0.00000 -0.00489 2.07066 A48 2.10363 0.00032 0.00374 0.00000 0.00373 2.10736 A49 1.94357 0.00008 0.00108 0.00000 0.00109 1.94466 A50 1.94769 -0.00035 -0.00415 0.00000 -0.00415 1.94354 A51 1.94302 0.00036 0.00382 0.00000 0.00382 1.94685 A52 1.88052 -0.00009 -0.00489 0.00000 -0.00489 1.87564 A53 1.87837 0.00002 0.00404 0.00000 0.00405 1.88242 A54 1.86699 -0.00003 0.00001 0.00000 0.00001 1.86700 D1 3.13937 0.00022 0.00483 0.00000 0.00483 -3.13898 D2 -1.06651 -0.00014 0.00026 0.00000 0.00026 -1.06625 D3 1.06959 -0.00017 0.00019 0.00000 0.00019 1.06979 D4 0.00473 -0.00017 -0.00710 0.00000 -0.00710 -0.00237 D5 3.14044 0.00007 -0.00134 0.00000 -0.00134 3.13910 D6 -3.14086 0.00019 -0.00350 0.00000 -0.00350 3.13883 D7 -0.00231 0.00016 0.00028 0.00000 0.00028 -0.00204 D8 0.00688 -0.00006 -0.00951 0.00000 -0.00951 -0.00263 D9 -3.13777 -0.00009 -0.00573 0.00000 -0.00573 3.13969 D10 3.13453 0.00011 0.01189 0.00000 0.01189 -3.13677 D11 -0.00798 0.00047 0.00865 0.00000 0.00865 0.00067 D12 -0.01258 0.00033 0.01729 0.00000 0.01729 0.00471 D13 3.12809 0.00070 0.01406 0.00000 0.01405 -3.14104 D14 0.00168 -0.00014 -0.00164 0.00000 -0.00164 0.00004 D15 3.13824 0.00005 0.00275 0.00000 0.00275 3.14099 D16 -3.13689 -0.00010 -0.00539 0.00000 -0.00539 3.14091 D17 -0.00033 0.00009 -0.00100 0.00000 -0.00100 -0.00133 D18 -0.00439 0.00006 0.00482 0.00000 0.00482 0.00043 D19 3.13518 0.00028 0.00646 0.00000 0.00646 -3.14154 D20 -3.14088 -0.00013 0.00038 0.00000 0.00038 -3.14051 D21 -0.00131 0.00009 0.00201 0.00000 0.00201 0.00070 D22 -0.00148 0.00021 0.00319 0.00000 0.00318 0.00170 D23 3.12704 0.00060 0.01709 0.00000 0.01709 -3.13906 D24 -3.14109 -0.00001 0.00158 0.00000 0.00158 -3.13952 D25 -0.01257 0.00038 0.01548 0.00000 0.01548 0.00291 D26 0.00993 -0.00041 -0.01418 0.00000 -0.01418 -0.00425 D27 -3.13070 -0.00079 -0.01078 0.00000 -0.01078 -3.14148 D28 -3.11844 -0.00077 -0.02825 0.00000 -0.02824 3.13650 D29 0.02411 -0.00115 -0.02485 0.00000 -0.02485 -0.00074 D30 -3.13576 -0.00088 0.02766 0.00000 0.02767 -3.10809 D31 -0.01072 -0.00041 0.02295 0.00000 0.02296 0.01223 D32 -0.00736 -0.00052 0.04171 0.00000 0.04170 0.03434 D33 3.11768 -0.00005 0.03700 0.00000 0.03700 -3.12851 D34 -3.12157 -0.00176 -0.01968 0.00000 -0.01968 -3.14125 D35 0.01908 -0.00138 -0.02304 0.00000 -0.02304 -0.00396 D36 -3.13198 0.00172 0.03863 0.00000 0.03863 -3.09336 D37 0.02705 0.00123 0.04347 0.00000 0.04348 0.07053 D38 0.43059 0.00152 0.12872 0.00000 0.12872 0.55932 D39 -2.74741 0.00149 0.13153 0.00000 0.13153 -2.61588 D40 3.12857 0.00008 0.00428 0.00000 0.00427 3.13284 D41 0.01792 0.00026 0.01406 0.00000 0.01407 0.03199 D42 0.02377 0.00011 0.00130 0.00000 0.00129 0.02506 D43 -3.08688 0.00028 0.01108 0.00000 0.01109 -3.07579 D44 -3.13590 -0.00025 -0.00817 0.00000 -0.00816 3.13912 D45 0.01602 -0.00010 -0.00501 0.00000 -0.00501 0.01101 D46 -0.02887 -0.00014 -0.00541 0.00000 -0.00541 -0.03428 D47 3.12306 0.00001 -0.00226 0.00000 -0.00225 3.12080 D48 -0.00780 0.00006 0.00746 0.00000 0.00746 -0.00035 D49 -3.13361 0.00007 0.00532 0.00000 0.00531 -3.12830 D50 3.10314 -0.00012 -0.00253 0.00000 -0.00252 3.10062 D51 -0.02267 -0.00011 -0.00468 0.00000 -0.00467 -0.02733 D52 -0.00349 -0.00021 -0.01176 0.00000 -0.01177 -0.01526 D53 3.13262 0.00003 0.00166 0.00000 0.00166 3.13428 D54 3.12220 -0.00020 -0.00953 0.00000 -0.00954 3.11266 D55 -0.02488 0.00003 0.00389 0.00000 0.00390 -0.02098 D56 -0.00158 0.00016 0.00755 0.00000 0.00755 0.00597 D57 -3.13182 0.00008 0.00387 0.00000 0.00387 -3.12795 D58 -3.13766 -0.00007 -0.00597 0.00000 -0.00597 3.13955 D59 0.01528 -0.00015 -0.00964 0.00000 -0.00965 0.00564 D60 3.01962 0.00009 -0.00153 0.00000 -0.00153 3.01810 D61 -1.16133 -0.00021 -0.00984 0.00000 -0.00983 -1.17116 D62 0.92331 -0.00024 -0.01005 0.00000 -0.01004 0.91327 D63 -0.12763 0.00032 0.01240 0.00000 0.01239 -0.11525 D64 1.97460 0.00002 0.00409 0.00000 0.00408 1.97868 D65 -2.22394 -0.00001 0.00388 0.00000 0.00387 -2.22007 D66 0.01804 0.00004 0.00099 0.00000 0.00099 0.01903 D67 -3.13405 -0.00012 -0.00229 0.00000 -0.00229 -3.13633 D68 -3.13485 0.00012 0.00463 0.00000 0.00463 -3.13023 D69 -0.00376 -0.00004 0.00135 0.00000 0.00135 -0.00240 Item Value Threshold Converged? Maximum Force 0.005632 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.547690 0.001800 NO RMS Displacement 0.136493 0.001200 NO Predicted change in Energy=-8.863829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095557 0.299115 -0.035483 2 8 0 0.053683 0.259305 1.379663 3 6 0 1.223382 0.052033 2.046672 4 6 0 2.468343 -0.128504 1.452621 5 6 0 3.619211 -0.332968 2.236198 6 6 0 3.520641 -0.356207 3.612811 7 6 0 2.269470 -0.176380 4.246175 8 6 0 1.108807 0.027008 3.461617 9 8 0 -0.105271 0.203703 3.998430 10 1 0 0.011942 0.155114 4.989183 11 6 0 2.190795 -0.201530 5.694060 12 7 0 1.075018 -0.080008 6.334681 13 6 0 1.037712 -0.050852 7.740511 14 6 0 2.063876 0.486062 8.536807 15 6 0 1.949482 0.488007 9.923486 16 6 0 0.819781 -0.038973 10.566321 17 6 0 -0.205636 -0.554226 9.763878 18 6 0 -0.107885 -0.552028 8.374866 19 1 0 -0.910668 -0.949501 7.761349 20 1 0 -1.099384 -0.957845 10.233142 21 6 0 0.716121 -0.037300 12.073372 22 1 0 -0.272943 -0.366999 12.406369 23 1 0 1.457399 -0.709556 12.526036 24 1 0 0.894666 0.961519 12.488045 25 1 0 2.749762 0.919789 10.520130 26 1 0 2.934173 0.936251 8.068810 27 1 0 3.138228 -0.351739 6.227976 28 1 0 4.402195 -0.513241 4.229397 29 1 0 4.578952 -0.471873 1.748147 30 1 0 2.560198 -0.111914 0.372451 31 1 0 -0.931751 0.475339 -0.359314 32 1 0 0.734772 1.115347 -0.399370 33 1 0 0.451577 -0.650601 -0.457633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416324 0.000000 3 C 2.380842 1.362373 0.000000 4 C 2.833271 2.446692 1.391193 0.000000 5 C 4.239835 3.714489 2.433956 1.407230 0.000000 6 C 5.046850 4.169605 2.810133 2.413628 1.380333 7 C 4.825410 3.649168 2.446279 2.801033 2.426175 8 C 3.651086 2.345588 1.419797 2.430759 2.816622 9 O 4.040035 2.624176 2.365942 3.635243 4.155146 10 H 5.027423 3.611265 3.183799 4.315277 4.563939 11 C 6.121138 4.836697 3.782012 4.251138 3.743589 12 N 6.456165 5.070549 4.292606 5.077226 4.830576 13 C 7.840677 6.443982 5.697794 6.449054 6.086147 14 C 8.797351 7.437541 6.558709 7.122288 6.541219 15 C 10.131820 8.754615 7.922215 8.509105 7.909260 16 C 10.631888 9.223371 8.529688 9.262036 8.792848 17 C 9.841055 8.427582 7.871779 8.741190 8.446560 18 C 8.455756 7.043951 6.494860 7.398230 7.184879 19 H 7.960032 6.566362 6.181810 7.203597 7.171277 20 H 10.414052 9.010833 8.569327 9.513886 9.306273 21 C 12.129412 10.718312 10.039920 10.764709 10.260865 22 H 12.465118 11.049308 10.475586 11.294075 10.889555 23 H 12.675322 11.276114 10.509607 11.134638 10.521217 24 H 12.566468 11.162281 10.486062 11.200233 10.686403 25 H 10.901881 9.552656 8.653457 9.132242 8.423115 26 H 8.610647 7.314381 6.322562 6.717489 6.008290 27 H 6.993738 5.778749 4.616597 4.827276 4.020695 28 H 6.115248 5.256175 3.897265 3.405627 2.149047 29 H 4.886368 4.598746 3.409317 2.158683 1.085630 30 H 2.531760 2.726701 2.148714 1.084195 2.154977 31 H 1.091459 2.010421 3.257692 3.899791 5.301066 32 H 1.098747 2.088456 2.711550 2.825297 4.166992 33 H 1.098600 2.088517 2.713102 2.826482 4.170314 6 7 8 9 10 6 C 0.000000 7 C 1.413831 0.000000 8 C 2.446765 1.415639 0.000000 9 O 3.689098 2.417692 1.339169 0.000000 10 H 3.803527 2.399663 1.884935 0.998844 0.000000 11 C 2.474675 1.450239 2.491330 2.882931 2.317638 12 N 3.669596 2.407875 2.875255 2.632801 1.730832 13 C 4.826602 3.707205 4.280193 3.921018 2.943541 14 C 5.203587 4.346335 5.184635 5.038035 4.111642 15 C 6.557886 5.725004 6.532611 6.277669 5.311519 16 C 7.466364 6.485732 7.110886 6.637153 5.638683 17 C 7.194441 6.059205 6.464061 5.815919 4.831999 18 C 5.990136 4.779019 5.094668 4.441208 3.460818 19 H 6.099088 4.802858 4.849695 4.017226 3.123506 20 H 8.095393 6.914017 7.190242 6.419430 5.474745 21 C 8.918976 7.981056 8.620943 8.120188 7.121702 22 H 9.576955 8.549209 9.059418 8.428953 7.440996 23 H 9.155731 8.336656 9.100974 8.717571 7.722769 24 H 9.348900 8.432872 9.077201 8.581825 7.593579 25 H 7.066363 6.387079 7.301534 7.155178 6.218663 26 H 4.676571 4.036374 5.038344 5.132527 4.316679 27 H 2.642981 2.170951 3.451773 3.974881 3.400761 28 H 1.087187 2.159230 3.424582 4.569968 4.505363 29 H 2.147177 3.414845 3.902149 5.240432 5.635158 30 H 3.388519 3.885153 3.415960 4.511326 5.280068 31 H 6.024371 5.646511 4.354813 4.443736 5.440544 32 H 5.101385 5.060133 4.028847 4.569181 5.520963 33 H 5.106304 5.065119 4.031331 4.571259 5.523609 11 12 13 14 15 11 C 0.000000 12 N 1.292331 0.000000 13 C 2.353777 1.406627 0.000000 14 C 2.927474 2.479443 1.405481 0.000000 15 C 4.292055 3.737225 2.426329 1.391391 0.000000 16 C 5.064092 4.239529 2.834226 2.437696 1.402558 17 C 4.736105 3.691117 2.427615 2.781832 2.399221 18 C 3.548732 2.405082 1.402133 2.412552 2.777167 19 H 3.801607 2.595062 2.145737 3.392653 3.862865 20 H 5.656903 4.549353 3.406321 3.868932 3.388504 21 C 6.549600 5.750061 4.344800 3.820686 2.533601 22 H 7.152096 6.226135 4.856747 4.600212 3.440191 23 H 6.889982 6.235016 4.848843 4.208475 2.906814 24 H 7.013620 6.243492 4.856381 4.147939 2.813150 25 H 4.986056 4.617613 3.405810 2.142925 1.087598 26 H 2.736164 2.737963 2.163034 1.085867 2.147176 27 H 1.097843 2.083761 2.605852 2.680829 3.971787 28 H 2.670711 3.961063 4.884821 5.002012 6.280203 29 H 4.620239 5.785102 6.973239 7.302681 8.641276 30 H 5.335167 6.144507 7.523962 8.201257 9.589325 31 H 6.844836 7.010357 8.352415 9.386952 10.678841 32 H 6.401879 6.847780 8.228576 9.056367 10.412994 33 H 6.408578 6.844690 8.240924 9.208228 10.550251 16 17 18 19 20 16 C 0.000000 17 C 1.400315 0.000000 18 C 2.434392 1.392449 0.000000 19 H 3.419266 2.159498 1.085748 0.000000 20 H 2.153724 1.087153 2.144981 2.479000 0.000000 21 C 1.510613 2.539806 3.823987 4.698095 2.744068 22 H 2.165046 2.649971 4.039121 4.724639 2.398962 23 H 2.167192 3.227899 4.439273 5.326120 3.443277 24 H 2.167860 3.305940 4.496018 5.408594 3.569984 25 H 2.155502 3.388070 3.864525 4.950138 4.292295 26 H 3.414568 3.866934 3.400406 4.293413 4.953939 27 H 4.928920 4.870835 3.896987 4.370596 5.862258 28 H 7.294877 7.201685 6.125949 6.394648 8.155366 29 H 9.595778 9.335470 8.117036 8.156142 10.221292 30 H 10.341632 9.800223 8.446953 8.206356 10.551841 31 H 11.077088 10.201287 8.832901 8.244743 10.690287 32 H 11.026607 10.342313 8.970922 8.577203 10.986927 33 H 11.047046 10.243071 8.850749 8.336469 10.807060 21 22 23 24 25 21 C 0.000000 22 H 1.094457 0.000000 23 H 1.098329 1.767980 0.000000 24 H 1.096117 1.770577 1.763691 0.000000 25 H 2.732083 3.788202 2.889399 2.704776 0.000000 26 H 4.680179 5.549637 4.975581 4.867224 2.458302 27 H 6.335150 7.057540 6.528306 6.778399 4.493359 28 H 8.679955 9.420254 8.805940 9.093017 6.660138 29 H 11.032705 11.711088 11.223345 11.444387 9.068095 30 H 11.845579 12.365555 12.218141 12.276558 10.201752 31 H 12.551891 12.810395 13.158430 12.985639 11.494059 32 H 12.525903 12.930576 13.073583 12.889325 11.105580 33 H 12.548793 12.887510 13.022704 13.053193 11.325152 26 27 28 29 30 26 H 0.000000 27 H 2.255931 0.000000 28 H 4.358579 2.370235 0.000000 29 H 6.681234 4.707333 2.487881 0.000000 30 H 7.776403 5.888871 4.293023 2.469307 0.000000 31 H 9.283915 7.787245 7.105247 5.975488 3.615806 32 H 8.750972 7.200740 6.125992 4.680686 2.331107 33 H 9.021176 7.211434 6.131436 4.683230 2.329272 31 32 33 31 H 0.000000 32 H 1.785641 0.000000 33 H 1.786337 1.789460 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.549492 -1.531132 -0.243125 2 8 0 4.134083 -1.487283 -0.217263 3 6 0 3.536699 -0.275285 -0.043327 4 6 0 4.202812 0.935707 0.115448 5 6 0 3.487969 2.135826 0.285773 6 6 0 2.107766 2.120409 0.296748 7 6 0 1.402034 0.905588 0.138408 8 6 0 2.117256 -0.304339 -0.030612 9 8 0 1.510098 -1.487851 -0.185638 10 1 0 0.527776 -1.310447 -0.150110 11 6 0 -0.048132 0.914335 0.150097 12 7 0 -0.753504 -0.163592 0.046929 13 6 0 -2.158710 -0.117330 0.003841 14 6 0 -2.886960 0.942021 -0.564317 15 6 0 -4.277932 0.910833 -0.578270 16 6 0 -4.992282 -0.165915 -0.032846 17 6 0 -4.257653 -1.225387 0.513705 18 6 0 -2.865316 -1.211044 0.523915 19 1 0 -2.304808 -2.039744 0.945738 20 1 0 -4.783447 -2.079901 0.932333 21 6 0 -6.502760 -0.179177 -0.048034 22 1 0 -6.897590 -1.138672 0.300269 23 1 0 -6.916192 0.603164 0.602615 24 1 0 -6.896803 0.000811 -1.054913 25 1 0 -4.821434 1.735236 -1.034159 26 1 0 -2.363414 1.772134 -1.028987 27 1 0 -0.525502 1.895242 0.273376 28 1 0 1.543857 3.040678 0.427460 29 1 0 4.031519 3.067574 0.408219 30 1 0 5.286655 0.962325 0.108156 31 1 0 5.812605 -2.579772 -0.392826 32 1 0 5.958583 -0.933826 -1.069632 33 1 0 5.983569 -1.179236 0.702743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3481744 0.1576397 0.1432861 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.6362238982 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004658 -0.000204 -0.000022 Ang= -0.53 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.006433 0.000310 -0.000071 Ang= 0.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.818027410 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012360 0.000166462 0.000012361 2 8 -0.000041904 -0.000069917 0.000051494 3 6 0.000044130 -0.000087721 -0.000057922 4 6 -0.000047722 0.000061354 0.000001293 5 6 -0.000015800 -0.000073816 0.000071429 6 6 0.000072947 0.000013231 0.000004277 7 6 0.000275994 0.000095408 0.000098776 8 6 -0.000178256 0.000479467 -0.000262798 9 8 0.000030463 0.000223315 -0.000584582 10 1 -0.000788056 -0.000779548 0.000415669 11 6 0.000680128 -0.001203596 -0.000728515 12 7 0.000256140 0.001677269 -0.000030862 13 6 -0.000668351 -0.000803354 0.000642433 14 6 0.000088882 0.000290368 0.000460960 15 6 0.000005961 -0.000112316 -0.000116655 16 6 0.000040709 0.000259588 0.000141907 17 6 0.000038893 -0.000097266 -0.000255008 18 6 0.000038823 0.000116428 0.000048655 19 1 -0.000203667 -0.000116353 -0.000092556 20 1 -0.000230726 -0.000091834 0.000131161 21 6 0.000235531 -0.000828383 0.000007904 22 1 -0.000092606 0.000132689 -0.000013297 23 1 -0.000151542 0.000223085 -0.000101384 24 1 0.000002014 0.000358147 0.000141147 25 1 0.000283944 0.000150983 0.000170644 26 1 0.000249337 0.000184661 -0.000153076 27 1 -0.000028504 -0.000046830 0.000024259 28 1 0.000047609 0.000025557 0.000012168 29 1 0.000033060 0.000017375 -0.000009558 30 1 0.000014471 0.000000401 0.000000287 31 1 -0.000031729 -0.000075805 -0.000004358 32 1 0.000042191 -0.000018248 0.000015102 33 1 -0.000014728 -0.000070802 -0.000041358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677269 RMS 0.000334105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352880 RMS 0.000338775 Search for a local minimum. Step number 9 out of a maximum of 167 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 4 6 8 5 9 ITU= 0 -1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00612 0.00665 0.01434 0.01471 0.01479 Eigenvalues --- 0.01750 0.01924 0.01930 0.01962 0.01999 Eigenvalues --- 0.02031 0.02042 0.02050 0.02086 0.02094 Eigenvalues --- 0.02099 0.02115 0.02120 0.02129 0.02145 Eigenvalues --- 0.02151 0.02183 0.02218 0.02262 0.03384 Eigenvalues --- 0.05115 0.07007 0.07094 0.10030 0.10640 Eigenvalues --- 0.15931 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16094 0.16414 0.16850 Eigenvalues --- 0.21888 0.22083 0.22383 0.22966 0.23502 Eigenvalues --- 0.24365 0.24639 0.24921 0.24986 0.24999 Eigenvalues --- 0.25001 0.25027 0.28812 0.30880 0.31327 Eigenvalues --- 0.33768 0.33787 0.33797 0.33909 0.34255 Eigenvalues --- 0.34275 0.34618 0.34684 0.34746 0.34906 Eigenvalues --- 0.35080 0.35279 0.35489 0.35504 0.38328 Eigenvalues --- 0.40423 0.40921 0.40989 0.41668 0.43009 Eigenvalues --- 0.43061 0.43920 0.44329 0.45028 0.46120 Eigenvalues --- 0.46591 0.47276 0.48143 0.48451 0.50395 Eigenvalues --- 0.52394 0.57448 0.68862 RFO step: Lambda=-1.82381225D-04 EMin= 6.11967458D-03 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.01628065 RMS(Int)= 0.00013134 Iteration 2 RMS(Cart)= 0.00038793 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67646 0.00002 -0.00000 0.00015 0.00015 2.67661 R2 2.06256 0.00002 -0.00000 0.00009 0.00009 2.06265 R3 2.07633 0.00001 -0.00000 -0.00001 -0.00001 2.07632 R4 2.07605 0.00007 -0.00000 0.00039 0.00039 2.07644 R5 2.57451 0.00000 -0.00000 -0.00002 -0.00002 2.57449 R6 2.62897 -0.00007 -0.00000 0.00001 0.00001 2.62899 R7 2.68303 0.00008 -0.00000 0.00019 0.00019 2.68322 R8 2.65928 -0.00009 -0.00000 -0.00031 -0.00031 2.65897 R9 2.04883 0.00000 -0.00000 0.00001 0.00001 2.04884 R10 2.60845 -0.00013 -0.00000 -0.00006 -0.00006 2.60839 R11 2.05154 0.00003 -0.00000 0.00015 0.00015 2.05170 R12 2.67175 0.00012 -0.00000 0.00007 0.00007 2.67182 R13 2.05449 0.00004 -0.00000 0.00015 0.00015 2.05464 R14 2.67517 0.00111 -0.00000 0.00169 0.00169 2.67686 R15 2.74056 0.00025 -0.00000 0.00085 0.00085 2.74141 R16 2.53066 0.00055 -0.00000 0.00121 0.00121 2.53188 R17 1.88754 0.00036 0.00000 -0.00084 -0.00084 1.88671 R18 2.44215 0.00071 -0.00000 0.00128 0.00128 2.44343 R19 2.07462 -0.00001 -0.00000 0.00038 0.00038 2.07500 R20 2.65814 0.00101 -0.00000 0.00484 0.00484 2.66298 R21 2.65597 0.00069 -0.00000 0.00217 0.00217 2.65814 R22 2.64965 0.00009 -0.00000 0.00000 0.00000 2.64965 R23 2.62935 0.00005 -0.00000 0.00078 0.00078 2.63013 R24 2.05199 0.00034 -0.00000 0.00197 0.00197 2.05396 R25 2.65045 0.00019 -0.00000 0.00029 0.00029 2.65074 R26 2.05526 0.00036 -0.00000 0.00187 0.00187 2.05713 R27 2.64621 0.00035 -0.00000 0.00165 0.00165 2.64786 R28 2.85464 0.00003 -0.00000 0.00042 0.00042 2.85506 R29 2.63135 0.00004 -0.00000 0.00017 0.00017 2.63152 R30 2.05442 0.00028 -0.00000 0.00146 0.00146 2.05588 R31 2.05177 0.00025 -0.00000 0.00124 0.00124 2.05301 R32 2.06822 0.00004 -0.00000 0.00023 0.00023 2.06845 R33 2.07554 -0.00028 0.00000 -0.00143 -0.00143 2.07411 R34 2.07136 0.00038 -0.00000 0.00203 0.00203 2.07339 A1 1.84747 -0.00000 0.00000 -0.00005 -0.00005 1.84742 A2 1.94872 -0.00001 -0.00000 0.00010 0.00010 1.94882 A3 1.94897 -0.00000 0.00000 -0.00017 -0.00017 1.94880 A4 1.90643 0.00007 -0.00000 0.00105 0.00105 1.90748 A5 1.90772 -0.00006 0.00000 -0.00093 -0.00093 1.90679 A6 1.90330 0.00000 0.00000 0.00001 0.00001 1.90330 A7 2.05791 -0.00002 0.00000 -0.00007 -0.00007 2.05784 A8 2.18831 -0.00009 -0.00000 -0.00034 -0.00034 2.18797 A9 2.00569 -0.00017 -0.00000 -0.00041 -0.00041 2.00529 A10 2.08918 0.00026 0.00000 0.00074 0.00075 2.08993 A11 2.10941 0.00005 -0.00000 0.00007 0.00006 2.10948 A12 2.09353 -0.00001 0.00000 0.00004 0.00003 2.09357 A13 2.08024 -0.00004 0.00000 -0.00010 -0.00010 2.08014 A14 2.09366 0.00002 0.00000 -0.00019 -0.00020 2.09347 A15 2.08433 -0.00001 -0.00000 0.00013 0.00013 2.08446 A16 2.10519 -0.00002 0.00000 0.00007 0.00007 2.10526 A17 2.10345 0.00019 0.00000 0.00044 0.00044 2.10389 A18 2.10614 -0.00011 -0.00000 -0.00022 -0.00022 2.10592 A19 2.07359 -0.00008 -0.00000 -0.00022 -0.00022 2.07337 A20 2.08928 -0.00017 -0.00000 -0.00003 -0.00003 2.08925 A21 2.08639 -0.00105 -0.00000 -0.00335 -0.00336 2.08304 A22 2.10752 0.00122 0.00000 0.00338 0.00338 2.11090 A23 2.08137 -0.00035 0.00000 -0.00102 -0.00102 2.08035 A24 2.06045 -0.00100 -0.00000 -0.00356 -0.00357 2.05688 A25 2.14135 0.00135 0.00000 0.00461 0.00460 2.14595 A26 1.85960 0.00133 0.00000 0.00694 0.00694 1.86653 A27 2.14137 0.00059 0.00000 0.00225 0.00223 2.14360 A28 2.02762 -0.00026 0.00000 0.00028 0.00026 2.02788 A29 2.11400 -0.00032 -0.00000 -0.00231 -0.00233 2.11167 A30 2.11797 0.00082 -0.00000 -0.00048 -0.00048 2.11749 A31 2.15892 -0.00008 0.00000 -0.00626 -0.00627 2.15265 A32 2.05604 0.00007 0.00000 0.00497 0.00497 2.06101 A33 2.06775 0.00001 -0.00000 0.00112 0.00111 2.06887 A34 2.10036 0.00002 0.00000 0.00022 0.00022 2.10057 A35 2.09366 -0.00002 -0.00000 -0.00235 -0.00235 2.09132 A36 2.08845 -0.00001 0.00000 0.00221 0.00221 2.09067 A37 2.12055 -0.00012 0.00000 -0.00134 -0.00134 2.11921 A38 2.07921 0.00003 0.00000 0.00025 0.00025 2.07946 A39 2.08335 0.00009 -0.00000 0.00109 0.00109 2.08444 A40 2.05491 0.00008 -0.00000 0.00065 0.00065 2.05556 A41 2.10843 0.00005 0.00000 0.00069 0.00069 2.10912 A42 2.11982 -0.00014 0.00000 -0.00133 -0.00133 2.11849 A43 2.11723 0.00008 0.00000 0.00101 0.00102 2.11824 A44 2.08433 -0.00005 -0.00000 -0.00080 -0.00080 2.08353 A45 2.08160 -0.00003 0.00000 -0.00022 -0.00022 2.08138 A46 2.10508 -0.00007 0.00000 -0.00170 -0.00169 2.10339 A47 2.07066 0.00009 -0.00000 0.00206 0.00205 2.07272 A48 2.10736 -0.00002 0.00000 -0.00037 -0.00037 2.10699 A49 1.94466 -0.00004 0.00000 -0.00045 -0.00045 1.94422 A50 1.94354 0.00007 -0.00000 0.00141 0.00141 1.94496 A51 1.94685 -0.00004 0.00000 -0.00088 -0.00089 1.94596 A52 1.87564 0.00008 -0.00000 0.00178 0.00178 1.87742 A53 1.88242 -0.00006 0.00000 -0.00185 -0.00185 1.88057 A54 1.86700 -0.00001 0.00000 0.00001 0.00001 1.86700 D1 -3.13898 -0.00005 0.00000 0.00023 0.00023 -3.13875 D2 -1.06625 0.00003 0.00000 0.00151 0.00151 -1.06473 D3 1.06979 0.00002 0.00000 0.00147 0.00147 1.07126 D4 -0.00237 -0.00005 -0.00000 -0.00134 -0.00134 -0.00371 D5 3.13910 0.00006 -0.00000 -0.00033 -0.00033 3.13876 D6 3.13883 0.00020 -0.00000 0.00475 0.00474 -3.13962 D7 -0.00204 0.00010 0.00000 0.00205 0.00205 0.00002 D8 -0.00263 0.00008 -0.00000 0.00369 0.00369 0.00105 D9 3.13969 -0.00002 -0.00000 0.00100 0.00100 3.14069 D10 -3.13677 -0.00007 0.00000 -0.00407 -0.00406 -3.14083 D11 0.00067 0.00027 0.00000 0.00412 0.00410 0.00478 D12 0.00471 0.00004 0.00000 -0.00312 -0.00312 0.00159 D13 -3.14104 0.00038 0.00000 0.00507 0.00505 -3.13599 D14 0.00004 -0.00009 -0.00000 -0.00123 -0.00123 -0.00118 D15 3.14099 -0.00004 0.00000 -0.00097 -0.00097 3.14002 D16 3.14091 0.00001 -0.00000 0.00144 0.00144 -3.14083 D17 -0.00133 0.00006 -0.00000 0.00170 0.00170 0.00038 D18 0.00043 -0.00002 0.00000 -0.00181 -0.00181 -0.00138 D19 -3.14154 0.00011 0.00000 0.00067 0.00067 -3.14088 D20 -3.14051 -0.00007 0.00000 -0.00207 -0.00207 3.14061 D21 0.00070 0.00006 0.00000 0.00040 0.00040 0.00110 D22 0.00170 0.00014 0.00000 0.00232 0.00232 0.00402 D23 -3.13906 0.00025 0.00000 0.00021 0.00021 -3.13884 D24 -3.13952 0.00000 0.00000 -0.00011 -0.00011 -3.13962 D25 0.00291 0.00011 0.00000 -0.00222 -0.00222 0.00070 D26 -0.00425 -0.00014 -0.00000 0.00016 0.00016 -0.00409 D27 -3.14148 -0.00050 -0.00000 -0.00841 -0.00843 3.13327 D28 3.13650 -0.00025 -0.00000 0.00229 0.00229 3.13879 D29 -0.00074 -0.00061 -0.00000 -0.00628 -0.00629 -0.00703 D30 -3.10809 -0.00095 0.00000 -0.03408 -0.03408 3.14101 D31 0.01223 -0.00036 0.00000 -0.02207 -0.02206 -0.00983 D32 0.03434 -0.00083 0.00000 -0.03621 -0.03621 -0.00187 D33 -3.12851 -0.00025 0.00000 -0.02420 -0.02420 3.13048 D34 -3.14125 -0.00097 -0.00000 -0.01304 -0.01304 3.12890 D35 -0.00396 -0.00062 -0.00000 -0.00456 -0.00456 -0.00852 D36 -3.09336 0.00012 0.00000 -0.00705 -0.00705 -3.10041 D37 0.07053 -0.00050 0.00000 -0.01967 -0.01966 0.05087 D38 0.55932 0.00027 0.00001 0.04967 0.04968 0.60899 D39 -2.61588 0.00018 0.00001 0.04361 0.04362 -2.57226 D40 3.13284 -0.00003 0.00000 -0.00393 -0.00392 3.12892 D41 0.03199 -0.00003 0.00000 -0.00646 -0.00644 0.02555 D42 0.02506 0.00006 0.00000 0.00210 0.00210 0.02716 D43 -3.07579 0.00006 0.00000 -0.00043 -0.00043 -3.07622 D44 3.13912 0.00003 -0.00000 0.00414 0.00416 -3.13991 D45 0.01101 0.00006 -0.00000 0.00460 0.00462 0.01563 D46 -0.03428 -0.00005 -0.00000 -0.00175 -0.00175 -0.03603 D47 3.12080 -0.00003 -0.00000 -0.00128 -0.00129 3.11951 D48 -0.00035 -0.00004 0.00000 -0.00207 -0.00207 -0.00242 D49 -3.12830 -0.00002 0.00000 -0.00207 -0.00207 -3.13037 D50 3.10062 -0.00004 -0.00000 0.00034 0.00035 3.10097 D51 -0.02733 -0.00002 -0.00000 0.00034 0.00035 -0.02698 D52 -0.01526 0.00002 -0.00000 0.00166 0.00166 -0.01361 D53 3.13428 0.00000 0.00000 -0.00108 -0.00108 3.13320 D54 3.11266 -0.00001 -0.00000 0.00165 0.00165 3.11431 D55 -0.02098 -0.00003 0.00000 -0.00109 -0.00109 -0.02207 D56 0.00597 -0.00001 0.00000 -0.00132 -0.00133 0.00464 D57 -3.12795 0.00001 0.00000 -0.00075 -0.00075 -3.12870 D58 3.13955 0.00001 -0.00000 0.00144 0.00144 3.14099 D59 0.00564 0.00002 -0.00000 0.00201 0.00201 0.00765 D60 3.01810 -0.00008 -0.00000 -0.00486 -0.00486 3.01323 D61 -1.17116 0.00004 -0.00000 -0.00195 -0.00195 -1.17311 D62 0.91327 0.00005 -0.00000 -0.00158 -0.00158 0.91169 D63 -0.11525 -0.00010 0.00000 -0.00771 -0.00771 -0.12296 D64 1.97868 0.00002 0.00000 -0.00480 -0.00480 1.97389 D65 -2.22007 0.00003 0.00000 -0.00443 -0.00443 -2.22450 D66 0.01903 0.00003 0.00000 0.00142 0.00142 0.02045 D67 -3.13633 0.00001 -0.00000 0.00096 0.00096 -3.13537 D68 -3.13023 0.00002 0.00000 0.00084 0.00084 -3.12938 D69 -0.00240 -0.00001 0.00000 0.00038 0.00039 -0.00202 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.065165 0.001800 NO RMS Displacement 0.016107 0.001200 NO Predicted change in Energy=-9.203170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107680 0.300513 -0.047713 2 8 0 0.057730 0.259384 1.367210 3 6 0 1.223973 0.053571 2.040669 4 6 0 2.472178 -0.125711 1.453065 5 6 0 3.618248 -0.334373 2.242254 6 6 0 3.511785 -0.361599 3.618171 7 6 0 2.257890 -0.179556 4.245566 8 6 0 1.100894 0.027600 3.454985 9 8 0 -0.119850 0.197802 3.980258 10 1 0 -0.020693 0.138934 4.971978 11 6 0 2.176345 -0.209608 5.693651 12 7 0 1.065816 -0.050335 6.336480 13 6 0 1.030255 -0.036382 7.745149 14 6 0 2.058084 0.503849 8.539075 15 6 0 1.951601 0.498365 9.926788 16 6 0 0.827130 -0.037445 10.571822 17 6 0 -0.199759 -0.555317 9.771423 18 6 0 -0.110207 -0.546296 8.381794 19 1 0 -0.915250 -0.945411 7.771148 20 1 0 -1.089221 -0.966313 10.244208 21 6 0 0.729967 -0.046373 12.079503 22 1 0 -0.258148 -0.377799 12.414002 23 1 0 1.473610 -0.719281 12.525435 24 1 0 0.908088 0.951362 12.499772 25 1 0 2.753919 0.931145 10.521775 26 1 0 2.923742 0.959907 8.065770 27 1 0 3.118899 -0.386223 6.228537 28 1 0 4.389852 -0.521315 4.239168 29 1 0 4.580618 -0.473107 1.759177 30 1 0 2.569909 -0.107347 0.373435 31 1 0 -0.918077 0.475470 -0.377254 32 1 0 0.748740 1.117198 -0.407292 33 1 0 0.466459 -0.648962 -0.468603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416402 0.000000 3 C 2.380847 1.362362 0.000000 4 C 2.832817 2.446474 1.391200 0.000000 5 C 4.239235 3.714235 2.433863 1.407066 0.000000 6 C 5.046289 4.169286 2.809798 2.413320 1.380299 7 C 4.825569 3.649426 2.446406 2.801229 2.426479 8 C 3.651007 2.345362 1.419899 2.431381 2.817590 9 O 4.035699 2.619799 2.364036 3.634553 4.156590 10 H 5.023932 3.607633 3.185758 4.320556 4.573544 11 C 6.123958 4.840101 3.784250 4.251720 3.742564 12 N 6.465218 5.079942 4.299977 5.082449 4.833040 13 C 7.854511 6.458436 5.708477 6.455807 6.088379 14 C 8.807858 7.449620 6.567174 7.125964 6.541153 15 C 10.145436 8.769849 7.932097 8.512606 7.907163 16 C 10.649242 9.241481 8.540863 9.266375 8.789779 17 C 9.861156 8.447535 7.884308 8.747508 8.444784 18 C 8.474736 7.062699 6.507668 7.406274 7.186114 19 H 7.983314 6.588523 6.197792 7.215591 7.175976 20 H 10.438441 9.034319 8.584234 9.522309 9.305422 21 C 12.148125 10.737719 10.051478 10.768602 10.256538 22 H 12.485523 11.069661 10.487555 11.298689 10.885439 23 H 12.688175 11.290194 10.516175 11.133142 10.511490 24 H 12.589823 11.186415 10.502316 11.208756 10.687131 25 H 10.913952 9.566962 8.662565 9.134431 8.420158 26 H 8.613572 7.319527 6.325544 6.716424 6.005900 27 H 6.995024 5.781009 4.617619 4.826101 4.017772 28 H 6.114716 5.255941 3.897009 3.405341 2.148950 29 H 4.885746 4.598554 3.409353 2.158681 1.085710 30 H 2.531064 2.726376 2.148745 1.084199 2.154771 31 H 1.091506 2.010484 3.257718 3.899400 5.300557 32 H 1.098740 2.088587 2.711026 2.824180 4.166681 33 H 1.098806 2.088627 2.713637 2.826572 4.169111 6 7 8 9 10 6 C 0.000000 7 C 1.413866 0.000000 8 C 2.447550 1.416535 0.000000 9 O 3.692263 2.422072 1.339812 0.000000 10 H 3.815983 2.412686 1.889873 0.998402 0.000000 11 C 2.472674 1.450690 2.494892 2.893823 2.338647 12 N 3.669994 2.410324 2.882762 2.649369 1.754477 13 C 4.826562 3.711424 4.291222 3.943601 2.970808 14 C 5.203609 4.352148 5.195286 5.061608 4.144714 15 C 6.555331 5.729719 6.544430 6.304163 5.345023 16 C 7.460945 6.487587 7.122397 6.663395 5.666406 17 C 7.188574 6.059400 6.475251 5.840477 4.852702 18 C 5.987073 4.780248 5.105837 4.464000 3.479137 19 H 6.098089 4.804693 4.862185 4.038619 3.132313 20 H 8.089455 6.914177 7.202639 6.444526 5.491787 21 C 8.912464 7.982660 8.632807 8.147367 7.149457 22 H 9.569707 8.549450 9.070575 8.454495 7.463720 23 H 9.144476 8.334424 9.108776 8.740721 7.747527 24 H 9.348045 8.439956 9.093882 8.614327 7.628260 25 H 7.064368 6.393004 7.313577 7.182464 6.255103 26 H 4.676891 4.041745 5.044929 5.151279 4.349166 27 H 2.639882 2.171687 3.454878 3.985642 3.422246 28 H 1.087266 2.159190 3.425419 4.574011 4.519497 29 H 2.147254 3.415167 3.903198 5.241919 5.645242 30 H 3.388228 3.885353 3.416455 4.509666 5.283793 31 H 6.023934 5.646795 4.354640 4.438713 5.434413 32 H 5.101531 5.060454 4.028452 4.566216 5.521375 33 H 5.104734 5.064875 4.031723 4.566523 5.518879 11 12 13 14 15 11 C 0.000000 12 N 1.293009 0.000000 13 C 2.356305 1.409187 0.000000 14 C 2.935889 2.478536 1.406628 0.000000 15 C 4.297812 3.738449 2.427835 1.391803 0.000000 16 C 5.064245 4.242082 2.833962 2.437274 1.402710 17 C 4.732189 3.695338 2.426523 2.781793 2.400569 18 C 3.545109 2.410875 1.402135 2.414339 2.780176 19 H 3.796757 2.604621 2.147556 3.395701 3.866537 20 H 5.651910 4.555604 3.406206 3.869675 3.390078 21 C 6.549638 5.752836 4.344755 3.821160 2.534425 22 H 7.149697 6.228674 4.855382 4.599706 3.440477 23 H 6.886717 6.238345 4.849128 4.210549 2.909313 24 H 7.019944 6.246154 4.857675 4.148479 2.813249 25 H 4.994566 4.618408 3.408339 2.144263 1.088587 26 H 2.748330 2.731836 2.163489 1.086909 2.149760 27 H 1.098045 2.083176 2.604791 2.693723 3.977706 28 H 2.666889 3.958505 4.879955 4.997730 6.271670 29 H 4.618446 5.786560 6.973354 7.299633 8.635124 30 H 5.335733 6.150077 7.531118 8.204462 9.592484 31 H 6.848406 7.020436 8.368478 9.399961 10.696208 32 H 6.404684 6.851433 8.238465 9.062454 10.422238 33 H 6.410157 6.857605 8.255837 9.219572 10.563436 16 17 18 19 20 16 C 0.000000 17 C 1.401189 0.000000 18 C 2.435930 1.392541 0.000000 19 H 3.421121 2.159908 1.086405 0.000000 20 H 2.154653 1.087927 2.145569 2.479260 0.000000 21 C 1.510835 2.539812 3.824770 4.698610 2.742999 22 H 2.165016 2.649178 4.038438 4.723353 2.396881 23 H 2.167819 3.226705 4.439387 5.325508 3.439931 24 H 2.168244 3.307762 4.498627 5.411303 3.571315 25 H 2.157124 3.390695 3.868536 4.954817 4.295011 26 H 3.416253 3.867999 3.401966 4.295917 4.955783 27 H 4.923208 4.857378 3.884490 4.355077 5.845544 28 H 7.282144 7.188292 6.116577 6.387398 8.141177 29 H 9.588597 9.330319 8.115926 8.159132 10.216950 30 H 10.346461 9.807850 8.456330 8.220391 10.562159 31 H 11.099148 10.226150 8.855370 8.271358 10.720237 32 H 11.039941 10.358726 8.986270 8.597098 11.007887 33 H 11.063229 10.262103 8.869759 8.360054 10.829828 21 22 23 24 25 21 C 0.000000 22 H 1.094579 0.000000 23 H 1.097573 1.768619 0.000000 24 H 1.097190 1.770347 1.763951 0.000000 25 H 2.734674 3.790304 2.894435 2.705545 0.000000 26 H 4.683513 5.551666 4.981081 4.870658 2.462037 27 H 6.329004 7.047304 6.516811 6.782714 4.505614 28 H 8.665517 9.404914 8.786687 9.084550 6.652599 29 H 11.023554 11.702480 11.208319 11.440148 9.060457 30 H 11.849942 12.371188 12.216686 12.285380 10.202995 31 H 12.576135 12.836659 13.176759 13.014575 11.509997 32 H 12.540905 12.947371 13.082566 12.909113 11.113049 33 H 12.565330 12.905817 13.033201 13.074205 11.336561 26 27 28 29 30 26 H 0.000000 27 H 2.285952 0.000000 28 H 4.357337 2.364564 0.000000 29 H 6.676218 4.703122 2.487785 0.000000 30 H 7.774075 5.887391 4.292721 2.469212 0.000000 31 H 9.288644 7.789491 7.104861 5.974929 3.615142 32 H 8.749181 7.205010 6.126338 4.680379 2.329314 33 H 9.025643 7.208062 6.129634 4.681904 2.329566 31 32 33 31 H 0.000000 32 H 1.786335 0.000000 33 H 1.785955 1.789626 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.563076 -1.513216 -0.244149 2 8 0 4.147367 -1.478665 -0.216426 3 6 0 3.542325 -0.270323 -0.043617 4 6 0 4.201173 0.944826 0.113770 5 6 0 3.479389 2.139926 0.288690 6 6 0 2.099394 2.115459 0.304177 7 6 0 1.400515 0.896916 0.143749 8 6 0 2.123027 -0.309137 -0.029408 9 8 0 1.527944 -1.500348 -0.177692 10 1 0 0.543348 -1.341545 -0.131224 11 6 0 -0.050068 0.901638 0.160763 12 7 0 -0.756070 -0.172395 0.019740 13 6 0 -2.164193 -0.125113 -0.007859 14 6 0 -2.891028 0.935120 -0.579015 15 6 0 -4.282605 0.910830 -0.585384 16 6 0 -4.997831 -0.161074 -0.031247 17 6 0 -4.264279 -1.221262 0.517602 18 6 0 -2.871761 -1.214065 0.520834 19 1 0 -2.313429 -2.044377 0.944062 20 1 0 -4.792538 -2.071646 0.943484 21 6 0 -6.508639 -0.168908 -0.035612 22 1 0 -6.903992 -1.127725 0.314344 23 1 0 -6.915745 0.614953 0.615920 24 1 0 -6.908713 0.010806 -1.041331 25 1 0 -4.825166 1.736728 -1.042047 26 1 0 -2.363257 1.760685 -1.049408 27 1 0 -0.529769 1.877897 0.310798 28 1 0 1.530071 3.032052 0.437874 29 1 0 4.017337 3.075049 0.410851 30 1 0 5.284815 0.978258 0.104299 31 1 0 5.832858 -2.560361 -0.392774 32 1 0 5.967244 -0.913347 -1.071212 33 1 0 5.995985 -1.158246 0.701346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3507096 0.1572052 0.1429922 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1184.8082519853 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000080 0.000078 -0.000431 Ang= -0.05 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) = -785.818059309 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005658 -0.000075014 -0.000012872 2 8 -0.000002034 0.000040714 -0.000047990 3 6 -0.000023753 -0.000025983 0.000115219 4 6 0.000076606 -0.000023227 -0.000028180 5 6 -0.000008314 0.000006449 -0.000077597 6 6 -0.000040064 0.000027347 -0.000002329 7 6 -0.000414215 0.000104560 -0.000043630 8 6 0.000400202 -0.000294522 0.000097802 9 8 -0.000055936 -0.000140863 0.000827207 10 1 0.000634063 0.000424779 -0.000365255 11 6 -0.000610634 0.000683148 0.000733367 12 7 -0.000358180 -0.001022509 -0.000121686 13 6 0.000657139 0.000476247 -0.000565958 14 6 -0.000071854 -0.000209604 -0.000188066 15 6 0.000113993 0.000068237 -0.000111987 16 6 -0.000127208 -0.000211528 -0.000105287 17 6 0.000058515 0.000012179 0.000270686 18 6 0.000047054 0.000130478 -0.000294870 19 1 0.000164841 0.000082380 0.000098459 20 1 0.000201988 0.000094321 -0.000105204 21 6 -0.000140300 0.000452035 -0.000004719 22 1 0.000046527 -0.000018778 -0.000006762 23 1 0.000087566 -0.000114163 0.000030809 24 1 -0.000011531 -0.000245451 -0.000086101 25 1 -0.000270904 -0.000100929 -0.000156149 26 1 -0.000288045 -0.000089020 0.000175110 27 1 0.000006000 -0.000121714 -0.000060794 28 1 -0.000035868 -0.000005747 -0.000010345 29 1 -0.000016689 0.000023016 0.000012338 30 1 -0.000003721 0.000006779 0.000010613 31 1 0.000020246 0.000027829 0.000006686 32 1 -0.000037303 -0.000001846 0.000002173 33 1 0.000007473 0.000040401 0.000015311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022509 RMS 0.000256123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531897 RMS 0.000336410 Search for a local minimum. Step number 10 out of a maximum of 167 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 2 3 4 6 8 5 9 10 DE= -3.19D-05 DEPred=-9.20D-05 R= 3.47D-01 Trust test= 3.47D-01 RLast= 9.67D-02 DXMaxT set to 1.12D-01 ITU= 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00594 0.00652 0.01445 0.01477 0.01483 Eigenvalues --- 0.01750 0.01921 0.01930 0.01963 0.01994 Eigenvalues --- 0.02029 0.02042 0.02051 0.02083 0.02094 Eigenvalues --- 0.02099 0.02111 0.02120 0.02129 0.02145 Eigenvalues --- 0.02150 0.02183 0.02218 0.02263 0.03316 Eigenvalues --- 0.05853 0.07032 0.07086 0.10030 0.10648 Eigenvalues --- 0.15945 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16121 0.16403 0.16944 Eigenvalues --- 0.21925 0.22083 0.22401 0.22966 0.23501 Eigenvalues --- 0.24452 0.24802 0.24920 0.24983 0.25000 Eigenvalues --- 0.25003 0.25027 0.31320 0.31737 0.33495 Eigenvalues --- 0.33770 0.33796 0.33949 0.34035 0.34262 Eigenvalues --- 0.34482 0.34618 0.34693 0.34868 0.34969 Eigenvalues --- 0.35081 0.35276 0.35349 0.35493 0.38445 Eigenvalues --- 0.40442 0.40956 0.41516 0.42171 0.43024 Eigenvalues --- 0.43629 0.44325 0.45026 0.45878 0.46126 Eigenvalues --- 0.46674 0.47412 0.48149 0.49233 0.52103 Eigenvalues --- 0.52496 0.57929 0.69458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-5.13350415D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71052 0.28948 Iteration 1 RMS(Cart)= 0.00802137 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00005290 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67661 -0.00001 -0.00004 -0.00001 -0.00006 2.67656 R2 2.06265 -0.00002 -0.00003 -0.00002 -0.00004 2.06261 R3 2.07632 -0.00002 0.00000 -0.00003 -0.00002 2.07629 R4 2.07644 -0.00004 -0.00011 -0.00003 -0.00014 2.07630 R5 2.57449 0.00004 0.00001 0.00004 0.00004 2.57453 R6 2.62899 0.00013 -0.00000 0.00010 0.00010 2.62908 R7 2.68322 -0.00013 -0.00006 -0.00012 -0.00017 2.68305 R8 2.65897 0.00012 0.00009 0.00011 0.00020 2.65917 R9 2.04884 -0.00001 -0.00000 -0.00002 -0.00002 2.04882 R10 2.60839 0.00014 0.00002 0.00006 0.00008 2.60847 R11 2.05170 -0.00002 -0.00004 -0.00002 -0.00006 2.05163 R12 2.67182 -0.00011 -0.00002 -0.00005 -0.00007 2.67175 R13 2.05464 -0.00003 -0.00004 -0.00002 -0.00007 2.05457 R14 2.67686 -0.00130 -0.00049 -0.00079 -0.00128 2.67558 R15 2.74141 -0.00047 -0.00025 -0.00046 -0.00071 2.74070 R16 2.53188 -0.00031 -0.00035 0.00001 -0.00034 2.53153 R17 1.88671 -0.00032 0.00024 0.00001 0.00026 1.88696 R18 2.44343 -0.00076 -0.00037 -0.00041 -0.00078 2.44265 R19 2.07500 -0.00000 -0.00011 -0.00000 -0.00011 2.07489 R20 2.66298 -0.00106 -0.00140 -0.00103 -0.00243 2.66054 R21 2.65814 -0.00053 -0.00063 -0.00040 -0.00102 2.65712 R22 2.64965 -0.00032 -0.00000 -0.00026 -0.00026 2.64939 R23 2.63013 -0.00024 -0.00023 -0.00026 -0.00048 2.62964 R24 2.05396 -0.00034 -0.00057 -0.00032 -0.00089 2.05307 R25 2.65074 -0.00011 -0.00008 0.00001 -0.00007 2.65066 R26 2.05713 -0.00033 -0.00054 -0.00031 -0.00085 2.05628 R27 2.64786 -0.00038 -0.00048 -0.00024 -0.00072 2.64714 R28 2.85506 -0.00007 -0.00012 -0.00011 -0.00023 2.85483 R29 2.63152 -0.00004 -0.00005 -0.00005 -0.00010 2.63142 R30 2.05588 -0.00025 -0.00042 -0.00022 -0.00064 2.05524 R31 2.05301 -0.00021 -0.00036 -0.00018 -0.00054 2.05247 R32 2.06845 -0.00004 -0.00007 -0.00004 -0.00011 2.06835 R33 2.07411 0.00014 0.00041 0.00008 0.00049 2.07460 R34 2.07339 -0.00026 -0.00059 -0.00023 -0.00081 2.07258 A1 1.84742 -0.00000 0.00001 -0.00003 -0.00001 1.84741 A2 1.94882 -0.00000 -0.00003 -0.00001 -0.00004 1.94877 A3 1.94880 0.00001 0.00005 0.00004 0.00009 1.94890 A4 1.90748 -0.00003 -0.00030 -0.00004 -0.00034 1.90714 A5 1.90679 0.00003 0.00027 0.00002 0.00029 1.90708 A6 1.90330 0.00000 -0.00000 0.00001 0.00001 1.90331 A7 2.05784 0.00005 0.00002 0.00009 0.00011 2.05795 A8 2.18797 0.00014 0.00010 0.00021 0.00030 2.18827 A9 2.00529 0.00015 0.00012 0.00006 0.00018 2.00546 A10 2.08993 -0.00028 -0.00022 -0.00027 -0.00048 2.08945 A11 2.10948 -0.00006 -0.00002 0.00002 -0.00000 2.10948 A12 2.09357 0.00002 -0.00001 0.00001 0.00000 2.09357 A13 2.08014 0.00003 0.00003 -0.00003 0.00000 2.08014 A14 2.09347 -0.00003 0.00006 0.00004 0.00010 2.09357 A15 2.08446 0.00002 -0.00004 -0.00000 -0.00004 2.08442 A16 2.10526 0.00002 -0.00002 -0.00004 -0.00006 2.10520 A17 2.10389 -0.00026 -0.00013 -0.00031 -0.00044 2.10345 A18 2.10592 0.00014 0.00006 0.00016 0.00022 2.10614 A19 2.07337 0.00012 0.00006 0.00016 0.00022 2.07359 A20 2.08925 0.00027 0.00001 0.00029 0.00029 2.08954 A21 2.08304 0.00126 0.00097 0.00139 0.00236 2.08539 A22 2.11090 -0.00153 -0.00098 -0.00167 -0.00265 2.10825 A23 2.08035 0.00036 0.00030 0.00023 0.00053 2.08088 A24 2.05688 0.00117 0.00103 0.00127 0.00231 2.05919 A25 2.14595 -0.00153 -0.00133 -0.00151 -0.00284 2.14311 A26 1.86653 -0.00113 -0.00201 -0.00086 -0.00286 1.86367 A27 2.14360 -0.00100 -0.00065 -0.00152 -0.00216 2.14144 A28 2.02788 0.00044 -0.00008 0.00078 0.00070 2.02858 A29 2.11167 0.00056 0.00068 0.00074 0.00142 2.11309 A30 2.11749 -0.00063 0.00014 -0.00095 -0.00082 2.11668 A31 2.15265 0.00027 0.00181 0.00029 0.00211 2.15476 A32 2.06101 -0.00030 -0.00144 -0.00050 -0.00193 2.05908 A33 2.06887 0.00004 -0.00032 0.00016 -0.00016 2.06871 A34 2.10057 -0.00002 -0.00006 -0.00013 -0.00019 2.10038 A35 2.09132 0.00004 0.00068 0.00009 0.00076 2.09208 A36 2.09067 -0.00002 -0.00064 0.00000 -0.00064 2.09003 A37 2.11921 0.00008 0.00039 0.00007 0.00046 2.11967 A38 2.07946 -0.00001 -0.00007 -0.00002 -0.00010 2.07936 A39 2.08444 -0.00007 -0.00032 -0.00006 -0.00037 2.08407 A40 2.05556 -0.00008 -0.00019 -0.00002 -0.00020 2.05536 A41 2.10912 0.00001 -0.00020 0.00001 -0.00019 2.10893 A42 2.11849 0.00006 0.00038 0.00000 0.00038 2.11887 A43 2.11824 -0.00006 -0.00029 -0.00010 -0.00040 2.11785 A44 2.08353 0.00003 0.00023 0.00008 0.00031 2.08384 A45 2.08138 0.00003 0.00006 0.00002 0.00009 2.08147 A46 2.10339 0.00004 0.00049 -0.00002 0.00047 2.10385 A47 2.07272 -0.00004 -0.00059 0.00001 -0.00058 2.07213 A48 2.10699 0.00000 0.00011 0.00000 0.00011 2.10711 A49 1.94422 0.00001 0.00013 -0.00000 0.00013 1.94435 A50 1.94496 -0.00006 -0.00041 -0.00014 -0.00054 1.94441 A51 1.94596 0.00004 0.00026 0.00007 0.00033 1.94629 A52 1.87742 -0.00001 -0.00051 0.00005 -0.00046 1.87695 A53 1.88057 0.00001 0.00054 0.00000 0.00054 1.88110 A54 1.86700 0.00001 -0.00000 0.00001 0.00001 1.86701 D1 -3.13875 0.00001 -0.00007 -0.00037 -0.00044 -3.13918 D2 -1.06473 -0.00003 -0.00044 -0.00044 -0.00088 -1.06562 D3 1.07126 -0.00002 -0.00043 -0.00041 -0.00083 1.07043 D4 -0.00371 0.00003 0.00039 0.00007 0.00046 -0.00325 D5 3.13876 -0.00004 0.00010 -0.00009 0.00000 3.13877 D6 -3.13962 -0.00009 -0.00137 0.00025 -0.00112 -3.14074 D7 0.00002 -0.00004 -0.00059 0.00025 -0.00035 -0.00033 D8 0.00105 -0.00002 -0.00107 0.00042 -0.00064 0.00041 D9 3.14069 0.00003 -0.00029 0.00042 0.00013 3.14082 D10 -3.14083 0.00001 0.00118 -0.00068 0.00050 -3.14033 D11 0.00478 -0.00015 -0.00119 -0.00024 -0.00142 0.00335 D12 0.00159 -0.00006 0.00090 -0.00083 0.00007 0.00166 D13 -3.13599 -0.00022 -0.00146 -0.00039 -0.00185 -3.13784 D14 -0.00118 0.00005 0.00035 0.00023 0.00058 -0.00060 D15 3.14002 0.00003 0.00028 0.00024 0.00052 3.14054 D16 -3.14083 0.00000 -0.00042 0.00023 -0.00018 -3.14102 D17 0.00038 -0.00002 -0.00049 0.00024 -0.00025 0.00013 D18 -0.00138 -0.00001 0.00052 -0.00046 0.00006 -0.00131 D19 -3.14088 -0.00007 -0.00019 -0.00028 -0.00047 -3.14135 D20 3.14061 0.00002 0.00060 -0.00047 0.00013 3.14074 D21 0.00110 -0.00005 -0.00012 -0.00029 -0.00040 0.00070 D22 0.00402 -0.00007 -0.00067 0.00004 -0.00063 0.00339 D23 -3.13884 -0.00016 -0.00006 -0.00043 -0.00050 -3.13934 D24 -3.13962 -0.00001 0.00003 -0.00014 -0.00011 -3.13973 D25 0.00070 -0.00009 0.00064 -0.00061 0.00003 0.00072 D26 -0.00409 0.00010 -0.00004 0.00060 0.00056 -0.00353 D27 3.13327 0.00028 0.00244 0.00015 0.00259 3.13586 D28 3.13879 0.00019 -0.00066 0.00108 0.00042 3.13921 D29 -0.00703 0.00036 0.00182 0.00063 0.00245 -0.00458 D30 3.14101 0.00045 0.00986 -0.00122 0.00865 -3.13352 D31 -0.00983 0.00013 0.00639 -0.00138 0.00501 -0.00482 D32 -0.00187 0.00037 0.01048 -0.00170 0.00879 0.00692 D33 3.13048 0.00005 0.00700 -0.00185 0.00515 3.13563 D34 3.12890 0.00054 0.00378 0.00035 0.00412 3.13302 D35 -0.00852 0.00037 0.00132 0.00080 0.00212 -0.00640 D36 -3.10041 0.00005 0.00204 0.00184 0.00389 -3.09652 D37 0.05087 0.00039 0.00569 0.00201 0.00770 0.05856 D38 0.60899 -0.00011 -0.01438 -0.00046 -0.01484 0.59416 D39 -2.57226 -0.00010 -0.01263 -0.00166 -0.01428 -2.58654 D40 3.12892 0.00000 0.00113 -0.00034 0.00079 3.12971 D41 0.02555 0.00004 0.00187 0.00087 0.00273 0.02828 D42 0.02716 -0.00000 -0.00061 0.00088 0.00027 0.02743 D43 -3.07622 0.00004 0.00012 0.00209 0.00222 -3.07400 D44 -3.13991 -0.00003 -0.00120 -0.00018 -0.00139 -3.14130 D45 0.01563 -0.00002 -0.00134 0.00050 -0.00084 0.01479 D46 -0.03603 -0.00001 0.00051 -0.00132 -0.00081 -0.03684 D47 3.11951 0.00000 0.00037 -0.00064 -0.00026 3.11925 D48 -0.00242 0.00002 0.00060 -0.00006 0.00054 -0.00187 D49 -3.13037 0.00004 0.00060 0.00079 0.00139 -3.12898 D50 3.10097 -0.00002 -0.00010 -0.00127 -0.00137 3.09960 D51 -0.02698 -0.00000 -0.00010 -0.00042 -0.00052 -0.02751 D52 -0.01361 -0.00002 -0.00048 -0.00033 -0.00081 -0.01442 D53 3.13320 0.00001 0.00031 0.00032 0.00063 3.13383 D54 3.11431 -0.00003 -0.00048 -0.00118 -0.00166 3.11265 D55 -0.02207 -0.00001 0.00031 -0.00053 -0.00021 -0.02228 D56 0.00464 -0.00000 0.00038 -0.00011 0.00027 0.00491 D57 -3.12870 0.00001 0.00022 0.00045 0.00067 -3.12803 D58 3.14099 -0.00003 -0.00042 -0.00077 -0.00118 3.13981 D59 0.00765 -0.00002 -0.00058 -0.00020 -0.00078 0.00686 D60 3.01323 0.00001 0.00141 -0.00139 0.00002 3.01325 D61 -1.17311 -0.00003 0.00056 -0.00142 -0.00085 -1.17396 D62 0.91169 -0.00004 0.00046 -0.00144 -0.00098 0.91071 D63 -0.12296 0.00003 0.00223 -0.00072 0.00152 -0.12144 D64 1.97389 -0.00001 0.00139 -0.00074 0.00065 1.97453 D65 -2.22450 -0.00002 0.00128 -0.00077 0.00051 -2.22398 D66 0.02045 0.00002 -0.00041 0.00095 0.00054 0.02098 D67 -3.13537 -0.00000 -0.00028 0.00025 -0.00003 -3.13540 D68 -3.12938 0.00000 -0.00024 0.00038 0.00014 -3.12925 D69 -0.00202 -0.00001 -0.00011 -0.00031 -0.00042 -0.00244 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.033129 0.001800 NO RMS Displacement 0.008056 0.001200 NO Predicted change in Energy=-2.568417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100561 0.300057 -0.039563 2 8 0 0.055469 0.258490 1.375481 3 6 0 1.224042 0.052995 2.045031 4 6 0 2.470677 -0.125111 1.453627 5 6 0 3.619495 -0.332196 2.239418 6 6 0 3.517329 -0.359729 3.615697 7 6 0 2.264869 -0.179602 4.246416 8 6 0 1.105911 0.026534 3.459668 9 8 0 -0.111449 0.197400 3.992067 10 1 0 -0.003162 0.141114 4.983119 11 6 0 2.183773 -0.209897 5.694144 12 7 0 1.070780 -0.061097 6.334387 13 6 0 1.033974 -0.042028 7.741676 14 6 0 2.060824 0.496910 8.536788 15 6 0 1.950614 0.494420 9.923963 16 6 0 0.823581 -0.037594 10.567581 17 6 0 -0.202578 -0.553959 9.765939 18 6 0 -0.109373 -0.547239 8.376591 19 1 0 -0.913574 -0.945047 7.764492 20 1 0 -1.094191 -0.961438 10.236930 21 6 0 0.722862 -0.042138 12.074926 22 1 0 -0.266542 -0.370822 12.408134 23 1 0 1.464035 -0.716103 12.524005 24 1 0 0.902670 0.955714 12.493068 25 1 0 2.751585 0.927277 10.519886 26 1 0 2.927963 0.951319 8.065694 27 1 0 3.127068 -0.380504 6.229550 28 1 0 4.397315 -0.518647 4.234117 29 1 0 4.580555 -0.469539 1.753419 30 1 0 2.565170 -0.106331 0.373728 31 1 0 -0.926450 0.474202 -0.365536 32 1 0 0.739320 1.117686 -0.401047 33 1 0 0.459082 -0.648747 -0.461992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416373 0.000000 3 C 2.380920 1.362384 0.000000 4 C 2.833343 2.446730 1.391250 0.000000 5 C 4.239857 3.714509 2.433999 1.407172 0.000000 6 C 5.046835 4.169561 2.810071 2.413519 1.380341 7 C 4.825341 3.649060 2.446122 2.800892 2.426177 8 C 3.651049 2.345436 1.419807 2.431004 2.817055 9 O 4.038505 2.622616 2.365447 3.635253 4.155983 10 H 5.026266 3.610023 3.185303 4.318341 4.568978 11 C 6.121701 4.837346 3.782356 4.251057 3.743179 12 N 6.457476 5.071858 4.293610 5.077955 4.830964 13 C 7.844486 6.447963 5.700607 6.450627 6.086376 14 C 8.799726 7.440606 6.560501 7.122223 6.540164 15 C 10.135695 8.759211 7.924666 8.508870 7.907003 16 C 10.637118 9.228888 8.532435 9.262006 8.789894 17 C 9.847289 8.433649 7.875027 8.742124 8.444284 18 C 8.461302 7.049249 6.498225 7.400154 7.184400 19 H 7.967561 6.573204 6.186900 7.207806 7.172917 20 H 10.422337 9.018604 8.573826 9.515993 9.304568 21 C 12.135288 10.724454 10.042860 10.764467 10.257283 22 H 12.471167 11.055277 10.478328 11.293979 10.886026 23 H 12.678126 11.279339 10.509900 11.131751 10.515043 24 H 12.575377 11.171598 10.491885 11.202503 10.685373 25 H 10.905196 9.557012 8.655688 9.131456 8.420552 26 H 8.608922 7.313699 6.321291 6.714704 6.005924 27 H 6.994619 5.779708 4.617319 4.827579 4.020694 28 H 6.115285 5.256175 3.897247 3.405573 2.149092 29 H 4.886451 4.598834 3.409437 2.158725 1.085677 30 H 2.531848 2.726757 2.148782 1.084188 2.154859 31 H 1.091484 2.010432 3.257739 3.899872 5.301101 32 H 1.098727 2.088522 2.711425 2.825236 4.167688 33 H 1.098732 2.088609 2.713442 2.826713 4.169655 6 7 8 9 10 6 C 0.000000 7 C 1.413828 0.000000 8 C 2.447137 1.415855 0.000000 9 O 3.690539 2.419444 1.339630 0.000000 10 H 3.809796 2.406149 1.887876 0.998538 0.000000 11 C 2.474018 1.450315 2.492101 2.886347 2.326252 12 N 3.669613 2.408219 2.876269 2.636466 1.737863 13 C 4.826147 3.708218 4.283161 3.927963 2.952767 14 C 5.203112 4.348172 5.187510 5.046085 4.124948 15 C 6.555790 5.726046 6.536019 6.287107 5.324848 16 C 7.462489 6.484953 7.113807 6.645818 5.648156 17 C 7.190334 6.057522 6.466697 5.823267 4.837175 18 C 5.987841 4.778131 5.097280 4.447307 3.464212 19 H 6.098196 4.802631 4.853226 4.022410 3.121639 20 H 8.091285 6.912367 7.193595 6.427052 5.478001 21 C 8.914509 7.980117 8.624043 8.129334 7.131229 22 H 9.572082 8.547412 9.061819 8.436653 7.447301 23 H 9.148824 8.333526 9.101756 8.724139 7.729971 24 H 9.347435 8.435153 9.083336 8.594794 7.608117 25 H 7.064742 6.388937 7.305222 7.165341 6.233978 26 H 4.676395 4.038015 5.038907 5.138177 4.330150 27 H 2.642908 2.171767 3.452970 3.978480 3.409401 28 H 1.087232 2.159266 3.424957 4.571681 4.512260 29 H 2.147228 3.414894 3.902631 5.241303 5.640419 30 H 3.388390 3.885005 3.416155 4.510978 5.282428 31 H 6.024353 5.646421 4.354662 4.441796 5.437970 32 H 5.102385 5.060550 4.028663 4.568390 5.522157 33 H 5.105287 5.064589 4.031601 4.569476 5.521483 11 12 13 14 15 11 C 0.000000 12 N 1.292596 0.000000 13 C 2.354274 1.407900 0.000000 14 C 2.931777 2.478332 1.406087 0.000000 15 C 4.294391 3.737346 2.427010 1.391548 0.000000 16 C 5.062628 4.240471 2.833730 2.437332 1.402671 17 C 4.732078 3.693224 2.426679 2.781748 2.400063 18 C 3.545115 2.408255 1.401997 2.413642 2.779021 19 H 3.797412 2.600813 2.146836 3.394514 3.865094 20 H 5.652147 4.552752 3.405978 3.869287 3.389440 21 C 6.548037 5.751104 4.344404 3.820882 2.534149 22 H 7.148958 6.226938 4.855437 4.599664 3.440280 23 H 6.886310 6.236590 4.848711 4.210161 2.909011 24 H 7.016070 6.244318 4.856794 4.147767 2.812700 25 H 4.990327 4.617401 3.407080 2.143606 1.088139 26 H 2.743445 2.733411 2.163082 1.086438 2.148751 27 H 1.097986 2.083587 2.604254 2.688880 3.974698 28 H 2.669602 3.960596 4.882848 5.000353 6.275906 29 H 4.619664 5.785380 6.972821 7.300491 8.637338 30 H 5.335075 6.145300 7.525647 8.200843 9.588825 31 H 6.845524 7.011736 8.356832 9.390192 10.684179 32 H 6.403146 6.845836 8.230170 9.056304 10.414486 33 H 6.408210 6.849108 8.246137 9.211740 10.554599 16 17 18 19 20 16 C 0.000000 17 C 1.400808 0.000000 18 C 2.435278 1.392487 0.000000 19 H 3.420305 2.159689 1.086119 0.000000 20 H 2.154221 1.087587 2.145294 2.479080 0.000000 21 C 1.510713 2.539650 3.824321 4.698192 2.743178 22 H 2.164958 2.649306 4.038460 4.723536 2.397490 23 H 2.167522 3.226580 4.439051 5.325261 3.440265 24 H 2.168044 3.307252 4.497608 5.410274 3.571146 25 H 2.156491 3.389627 3.866911 4.952897 4.293868 26 H 3.415525 3.867425 3.401139 4.294687 4.954859 27 H 4.923632 4.860316 3.887434 4.359076 5.849411 28 H 7.288056 7.194534 6.121368 6.391471 8.147789 29 H 9.591189 9.331986 8.115903 8.157485 10.218350 30 H 10.341785 9.801757 8.449462 8.211486 10.554851 31 H 11.084115 10.209206 8.839442 8.252987 10.700537 32 H 11.029623 10.346457 8.974363 8.582713 10.993229 33 H 11.052504 10.249749 8.857426 8.345479 10.815607 21 22 23 24 25 21 C 0.000000 22 H 1.094523 0.000000 23 H 1.097833 1.768485 0.000000 24 H 1.096760 1.770301 1.763820 0.000000 25 H 2.733794 3.789411 2.893955 2.704208 0.000000 26 H 4.682240 5.550649 4.979952 4.868621 2.460639 27 H 6.329543 7.049225 6.519085 6.779755 4.500918 28 H 8.672194 9.412118 8.795759 9.088265 6.656577 29 H 11.027148 11.705856 11.215125 11.441077 9.063508 30 H 11.845517 12.365900 12.215301 12.278854 10.200374 31 H 12.559934 12.818588 13.163264 12.996970 11.498941 32 H 12.529780 12.934548 13.074593 12.896167 11.106406 33 H 12.554357 12.893561 13.024998 13.061571 11.328772 26 27 28 29 30 26 H 0.000000 27 H 2.277020 0.000000 28 H 4.358988 2.369465 0.000000 29 H 6.677928 4.707049 2.487942 0.000000 30 H 7.772811 5.889105 4.292944 2.469260 0.000000 31 H 9.282768 7.788241 7.105282 5.975594 3.615928 32 H 8.746631 7.204911 6.127256 4.681463 2.330713 33 H 9.020921 7.208803 6.130257 4.682596 2.329860 31 32 33 31 H 0.000000 32 H 1.786091 0.000000 33 H 1.786062 1.789563 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.554103 -1.523802 -0.244423 2 8 0 4.138578 -1.483634 -0.216412 3 6 0 3.538217 -0.272888 -0.043921 4 6 0 4.201417 0.940085 0.112415 5 6 0 3.483834 2.138069 0.285742 6 6 0 2.103718 2.118652 0.301393 7 6 0 1.400946 0.902159 0.142762 8 6 0 2.118870 -0.305980 -0.029379 9 8 0 1.516252 -1.493085 -0.178524 10 1 0 0.532975 -1.324747 -0.134859 11 6 0 -0.049254 0.908084 0.159971 12 7 0 -0.753482 -0.167942 0.029450 13 6 0 -2.160230 -0.121353 -0.003262 14 6 0 -2.887738 0.938404 -0.573109 15 6 0 -4.278986 0.911034 -0.582426 16 6 0 -4.993504 -0.163231 -0.032059 17 6 0 -4.259235 -1.223203 0.515273 18 6 0 -2.866796 -1.213031 0.520763 19 1 0 -2.307406 -2.042926 0.942677 20 1 0 -4.786265 -2.075651 0.937668 21 6 0 -6.504154 -0.173929 -0.040770 22 1 0 -6.898791 -1.133971 0.306451 23 1 0 -6.914162 0.607877 0.611848 24 1 0 -6.901877 0.007576 -1.046630 25 1 0 -4.822109 1.735944 -1.039140 26 1 0 -2.361647 1.765348 -1.041873 27 1 0 -0.528861 1.885228 0.303988 28 1 0 1.537572 3.037289 0.434282 29 1 0 4.025126 3.071390 0.406610 30 1 0 5.285157 0.969684 0.102637 31 1 0 5.819690 -2.572107 -0.392264 32 1 0 5.960388 -0.926557 -1.072332 33 1 0 5.988700 -1.169452 0.700444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3490174 0.1575282 0.1432218 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3862708797 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000059 -0.000049 0.000254 Ang= 0.03 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) = -785.818083481 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005594 0.000001477 0.000007620 2 8 0.000004173 0.000007539 -0.000003062 3 6 0.000004288 -0.000019304 -0.000025796 4 6 -0.000037731 0.000013479 0.000005153 5 6 0.000000996 -0.000017566 0.000029657 6 6 0.000018036 0.000020413 -0.000019298 7 6 0.000091339 -0.000011612 0.000074925 8 6 -0.000246542 -0.000022135 0.000030016 9 8 -0.000008221 0.000006718 -0.000518405 10 1 0.000074747 0.000072456 0.000210953 11 6 0.000137856 0.000078304 -0.000161378 12 7 0.000037421 -0.000176437 0.000332757 13 6 -0.000056785 0.000104932 0.000001909 14 6 -0.000003605 -0.000025475 0.000049074 15 6 0.000010460 0.000013509 -0.000042718 16 6 -0.000031986 -0.000017865 -0.000000570 17 6 0.000017735 0.000004156 0.000051267 18 6 0.000046570 0.000003822 -0.000041112 19 1 0.000007937 -0.000000794 0.000009599 20 1 0.000013491 0.000011754 0.000000686 21 6 0.000002579 -0.000015829 0.000001835 22 1 -0.000002292 0.000015110 -0.000002091 23 1 -0.000004745 -0.000002942 -0.000000268 24 1 0.000007491 -0.000003332 0.000001790 25 1 -0.000018916 -0.000006779 0.000000359 26 1 -0.000019980 -0.000002022 0.000030053 27 1 -0.000055109 -0.000041059 -0.000012185 28 1 0.000003411 -0.000000503 -0.000002525 29 1 -0.000000034 0.000011889 -0.000001707 30 1 -0.000000914 0.000004597 -0.000004684 31 1 -0.000000604 -0.000003760 -0.000001818 32 1 -0.000001266 -0.000001169 0.000002120 33 1 0.000004607 -0.000001572 -0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518405 RMS 0.000080125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535786 RMS 0.000093219 Search for a local minimum. Step number 11 out of a maximum of 167 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 2 3 4 6 8 5 9 10 11 DE= -2.42D-05 DEPred=-2.57D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 1.8760D-01 8.7427D-02 Trust test= 9.41D-01 RLast= 2.91D-02 DXMaxT set to 1.12D-01 ITU= 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00600 0.00657 0.01446 0.01476 0.01477 Eigenvalues --- 0.01750 0.01921 0.01926 0.01960 0.01994 Eigenvalues --- 0.02030 0.02042 0.02051 0.02082 0.02094 Eigenvalues --- 0.02099 0.02109 0.02121 0.02130 0.02145 Eigenvalues --- 0.02151 0.02183 0.02217 0.02265 0.03282 Eigenvalues --- 0.05549 0.07029 0.07089 0.10030 0.10649 Eigenvalues --- 0.15935 0.15980 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16106 0.16396 0.16767 Eigenvalues --- 0.21907 0.22085 0.22582 0.22966 0.23513 Eigenvalues --- 0.24498 0.24692 0.24933 0.24972 0.25000 Eigenvalues --- 0.25003 0.25128 0.31323 0.31979 0.33611 Eigenvalues --- 0.33770 0.33797 0.33956 0.34256 0.34275 Eigenvalues --- 0.34618 0.34686 0.34835 0.34932 0.35077 Eigenvalues --- 0.35276 0.35342 0.35492 0.35762 0.38645 Eigenvalues --- 0.40438 0.40954 0.41535 0.42409 0.43024 Eigenvalues --- 0.43702 0.44301 0.44956 0.46121 0.46608 Eigenvalues --- 0.46987 0.47851 0.48151 0.49839 0.52371 Eigenvalues --- 0.57436 0.64173 0.72632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-4.17445416D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89238 0.02048 0.08714 Iteration 1 RMS(Cart)= 0.00274241 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67656 -0.00001 -0.00001 -0.00001 -0.00001 2.67654 R2 2.06261 0.00000 -0.00000 0.00001 0.00000 2.06261 R3 2.07629 -0.00000 0.00000 -0.00000 0.00000 2.07629 R4 2.07630 0.00000 -0.00002 0.00003 0.00001 2.07631 R5 2.57453 -0.00001 -0.00000 -0.00000 -0.00000 2.57453 R6 2.62908 -0.00007 -0.00001 -0.00007 -0.00008 2.62900 R7 2.68305 0.00003 0.00000 0.00003 0.00004 2.68308 R8 2.65917 -0.00004 0.00001 -0.00004 -0.00004 2.65913 R9 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R10 2.60847 -0.00004 -0.00000 -0.00004 -0.00004 2.60843 R11 2.05163 -0.00000 -0.00001 0.00001 0.00000 2.05163 R12 2.67175 0.00004 0.00000 0.00008 0.00008 2.67183 R13 2.05457 0.00000 -0.00001 0.00001 0.00001 2.05458 R14 2.67558 0.00038 -0.00001 0.00047 0.00046 2.67603 R15 2.74070 0.00021 0.00000 0.00031 0.00031 2.74101 R16 2.53153 -0.00017 -0.00007 -0.00020 -0.00026 2.53127 R17 1.88696 0.00021 0.00005 0.00027 0.00032 1.88728 R18 2.44265 0.00018 -0.00003 0.00017 0.00015 2.44280 R19 2.07489 -0.00005 -0.00002 -0.00003 -0.00005 2.07484 R20 2.66054 0.00006 -0.00016 0.00005 -0.00011 2.66043 R21 2.65712 0.00002 -0.00008 0.00015 0.00007 2.65719 R22 2.64939 -0.00003 0.00003 0.00000 0.00003 2.64942 R23 2.62964 -0.00002 -0.00002 -0.00007 -0.00009 2.62956 R24 2.05307 -0.00003 -0.00008 0.00010 0.00002 2.05309 R25 2.65066 -0.00001 -0.00002 0.00013 0.00012 2.65078 R26 2.05628 -0.00002 -0.00007 0.00007 -0.00000 2.05628 R27 2.64714 -0.00006 -0.00007 -0.00000 -0.00007 2.64708 R28 2.85483 0.00000 -0.00001 -0.00000 -0.00001 2.85482 R29 2.63142 0.00003 -0.00000 0.00006 0.00005 2.63147 R30 2.05524 -0.00002 -0.00006 0.00005 -0.00000 2.05524 R31 2.05247 -0.00001 -0.00005 0.00006 0.00001 2.05247 R32 2.06835 -0.00000 -0.00001 0.00000 -0.00000 2.06834 R33 2.07460 -0.00000 0.00007 -0.00008 -0.00001 2.07460 R34 2.07258 -0.00000 -0.00009 0.00010 0.00001 2.07259 A1 1.84741 0.00000 0.00001 0.00001 0.00002 1.84742 A2 1.94877 -0.00000 -0.00000 -0.00000 -0.00001 1.94877 A3 1.94890 0.00000 0.00000 -0.00001 -0.00000 1.94889 A4 1.90714 0.00000 -0.00005 0.00007 0.00001 1.90715 A5 1.90708 -0.00000 0.00005 -0.00005 -0.00001 1.90708 A6 1.90331 -0.00000 -0.00000 -0.00001 -0.00001 1.90330 A7 2.05795 -0.00003 -0.00001 -0.00008 -0.00009 2.05786 A8 2.18827 -0.00005 -0.00000 -0.00011 -0.00011 2.18816 A9 2.00546 -0.00001 0.00002 -0.00001 0.00001 2.00548 A10 2.08945 0.00006 -0.00001 0.00012 0.00010 2.08955 A11 2.10948 0.00000 -0.00001 -0.00004 -0.00005 2.10943 A12 2.09357 -0.00000 -0.00000 0.00002 0.00001 2.09358 A13 2.08014 -0.00000 0.00001 0.00003 0.00003 2.08017 A14 2.09357 0.00002 0.00001 0.00002 0.00002 2.09359 A15 2.08442 -0.00001 -0.00001 -0.00001 -0.00002 2.08440 A16 2.10520 -0.00001 0.00000 -0.00000 -0.00000 2.10519 A17 2.10345 0.00009 0.00001 0.00020 0.00021 2.10366 A18 2.10614 -0.00005 -0.00000 -0.00012 -0.00012 2.10602 A19 2.07359 -0.00004 -0.00000 -0.00008 -0.00009 2.07351 A20 2.08954 -0.00015 -0.00003 -0.00029 -0.00031 2.08923 A21 2.08539 -0.00039 0.00004 -0.00081 -0.00077 2.08463 A22 2.10825 0.00054 -0.00001 0.00109 0.00108 2.10933 A23 2.08088 -0.00004 0.00003 -0.00000 0.00003 2.08091 A24 2.05919 -0.00028 0.00006 -0.00052 -0.00046 2.05873 A25 2.14311 0.00032 -0.00010 0.00053 0.00043 2.14355 A26 1.86367 -0.00007 -0.00030 -0.00062 -0.00091 1.86276 A27 2.14144 0.00043 0.00004 0.00100 0.00103 2.14248 A28 2.02858 -0.00020 -0.00010 -0.00048 -0.00058 2.02800 A29 2.11309 -0.00023 0.00005 -0.00053 -0.00047 2.11261 A30 2.11668 0.00020 0.00013 0.00048 0.00061 2.11728 A31 2.15476 0.00010 0.00032 0.00029 0.00061 2.15537 A32 2.05908 -0.00005 -0.00022 -0.00024 -0.00046 2.05861 A33 2.06871 -0.00005 -0.00008 -0.00004 -0.00012 2.06859 A34 2.10038 0.00002 0.00000 0.00000 0.00000 2.10039 A35 2.09208 0.00001 0.00012 0.00013 0.00026 2.09234 A36 2.09003 -0.00003 -0.00012 -0.00014 -0.00026 2.08976 A37 2.11967 0.00002 0.00007 0.00002 0.00008 2.11975 A38 2.07936 0.00000 -0.00001 -0.00001 -0.00002 2.07933 A39 2.08407 -0.00002 -0.00005 -0.00001 -0.00006 2.08401 A40 2.05536 -0.00002 -0.00003 -0.00000 -0.00004 2.05532 A41 2.10893 0.00001 -0.00004 0.00005 0.00000 2.10894 A42 2.11887 0.00001 0.00007 -0.00004 0.00003 2.11891 A43 2.11785 0.00000 -0.00005 -0.00002 -0.00007 2.11778 A44 2.08384 -0.00001 0.00004 -0.00000 0.00004 2.08387 A45 2.08147 0.00001 0.00001 0.00002 0.00003 2.08150 A46 2.10385 0.00003 0.00010 0.00005 0.00015 2.10400 A47 2.07213 -0.00001 -0.00012 0.00005 -0.00006 2.07207 A48 2.10711 -0.00002 0.00002 -0.00010 -0.00008 2.10702 A49 1.94435 -0.00000 0.00003 -0.00003 -0.00000 1.94434 A50 1.94441 0.00000 -0.00006 0.00007 0.00000 1.94441 A51 1.94629 0.00000 0.00004 -0.00005 -0.00001 1.94628 A52 1.87695 0.00000 -0.00011 0.00014 0.00003 1.87699 A53 1.88110 -0.00000 0.00010 -0.00011 -0.00001 1.88109 A54 1.86701 -0.00000 -0.00000 -0.00001 -0.00001 1.86700 D1 -3.13918 -0.00001 0.00003 -0.00040 -0.00037 -3.13956 D2 -1.06562 -0.00000 -0.00004 -0.00031 -0.00035 -1.06597 D3 1.07043 -0.00001 -0.00004 -0.00034 -0.00037 1.07006 D4 -0.00325 0.00001 0.00007 0.00020 0.00027 -0.00299 D5 3.13877 -0.00001 0.00003 -0.00011 -0.00008 3.13869 D6 -3.14074 -0.00001 -0.00029 0.00007 -0.00023 -3.14096 D7 -0.00033 -0.00000 -0.00014 0.00011 -0.00003 -0.00036 D8 0.00041 0.00000 -0.00025 0.00038 0.00013 0.00054 D9 3.14082 0.00001 -0.00010 0.00043 0.00033 3.14114 D10 -3.14033 -0.00000 0.00030 -0.00049 -0.00019 -3.14052 D11 0.00335 -0.00003 -0.00020 -0.00068 -0.00088 0.00247 D12 0.00166 -0.00002 0.00026 -0.00078 -0.00051 0.00115 D13 -3.13784 -0.00005 -0.00024 -0.00097 -0.00121 -3.13905 D14 -0.00060 0.00001 0.00004 0.00012 0.00016 -0.00044 D15 3.14054 0.00001 0.00003 0.00021 0.00024 3.14078 D16 -3.14102 -0.00000 -0.00011 0.00008 -0.00003 -3.14105 D17 0.00013 -0.00000 -0.00012 0.00017 0.00005 0.00018 D18 -0.00131 -0.00000 0.00015 -0.00022 -0.00007 -0.00138 D19 -3.14135 -0.00001 -0.00001 -0.00020 -0.00021 -3.14156 D20 3.14074 -0.00000 0.00017 -0.00031 -0.00015 3.14059 D21 0.00070 -0.00001 0.00001 -0.00030 -0.00029 0.00041 D22 0.00339 -0.00001 -0.00013 -0.00018 -0.00032 0.00307 D23 -3.13934 -0.00003 0.00003 -0.00068 -0.00065 -3.13999 D24 -3.13973 -0.00000 0.00002 -0.00020 -0.00018 -3.13991 D25 0.00072 -0.00002 0.00019 -0.00070 -0.00051 0.00022 D26 -0.00353 0.00002 -0.00007 0.00068 0.00060 -0.00293 D27 3.13586 0.00005 0.00046 0.00088 0.00133 3.13720 D28 3.13921 0.00004 -0.00024 0.00119 0.00094 3.14015 D29 -0.00458 0.00007 0.00028 0.00138 0.00167 -0.00291 D30 -3.13352 0.00007 0.00204 -0.00083 0.00121 -3.13232 D31 -0.00482 -0.00000 0.00138 -0.00170 -0.00032 -0.00513 D32 0.00692 0.00005 0.00221 -0.00134 0.00087 0.00779 D33 3.13563 -0.00002 0.00155 -0.00220 -0.00065 3.13497 D34 3.13302 0.00010 0.00069 0.00104 0.00174 3.13476 D35 -0.00640 0.00007 0.00017 0.00085 0.00102 -0.00539 D36 -3.09652 -0.00001 0.00020 -0.00000 0.00019 -3.09633 D37 0.05856 0.00006 0.00088 0.00090 0.00179 0.06035 D38 0.59416 -0.00001 -0.00273 -0.00099 -0.00372 0.59043 D39 -2.58654 0.00001 -0.00226 -0.00062 -0.00288 -2.58942 D40 3.12971 0.00001 0.00026 0.00042 0.00067 3.13038 D41 0.02828 0.00001 0.00027 0.00059 0.00085 0.02913 D42 0.02743 -0.00000 -0.00021 0.00004 -0.00017 0.02726 D43 -3.07400 -0.00000 -0.00020 0.00021 0.00001 -3.07399 D44 -3.14130 -0.00001 -0.00021 -0.00035 -0.00057 3.14132 D45 0.01479 -0.00001 -0.00031 -0.00018 -0.00050 0.01429 D46 -0.03684 0.00001 0.00024 0.00001 0.00025 -0.03659 D47 3.11925 0.00001 0.00014 0.00018 0.00032 3.11957 D48 -0.00187 0.00000 0.00012 -0.00007 0.00005 -0.00183 D49 -3.12898 0.00000 0.00003 0.00014 0.00017 -3.12882 D50 3.09960 -0.00000 0.00012 -0.00024 -0.00012 3.09948 D51 -0.02751 0.00000 0.00003 -0.00003 0.00000 -0.02750 D52 -0.01442 -0.00000 -0.00006 0.00004 -0.00001 -0.01443 D53 3.13383 -0.00000 0.00003 -0.00004 -0.00002 3.13382 D54 3.11265 -0.00000 0.00003 -0.00017 -0.00013 3.11252 D55 -0.02228 -0.00000 0.00012 -0.00025 -0.00014 -0.02242 D56 0.00491 0.00000 0.00009 0.00001 0.00010 0.00501 D57 -3.12803 0.00000 -0.00001 0.00005 0.00004 -3.12799 D58 3.13981 0.00001 0.00000 0.00010 0.00010 3.13991 D59 0.00686 0.00000 -0.00009 0.00014 0.00004 0.00691 D60 3.01325 -0.00001 0.00042 -0.00138 -0.00096 3.01229 D61 -1.17396 -0.00001 0.00026 -0.00118 -0.00092 -1.17488 D62 0.91071 -0.00001 0.00024 -0.00119 -0.00094 0.90977 D63 -0.12144 -0.00001 0.00051 -0.00147 -0.00096 -0.12241 D64 1.97453 -0.00001 0.00035 -0.00127 -0.00092 1.97361 D65 -2.22398 -0.00001 0.00033 -0.00127 -0.00094 -2.22493 D66 0.02098 -0.00001 -0.00018 -0.00004 -0.00022 0.02076 D67 -3.13540 -0.00001 -0.00008 -0.00021 -0.00029 -3.13569 D68 -3.12925 -0.00000 -0.00009 -0.00008 -0.00016 -3.12941 D69 -0.00244 -0.00000 0.00001 -0.00025 -0.00024 -0.00268 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008900 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-2.039716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101751 0.297193 -0.042096 2 8 0 0.055489 0.257005 1.372943 3 6 0 1.223646 0.052663 2.043567 4 6 0 2.470742 -0.125169 1.453159 5 6 0 3.619133 -0.330759 2.239932 6 6 0 3.516028 -0.357261 3.616140 7 6 0 2.263098 -0.177502 4.246128 8 6 0 1.104494 0.027627 3.458163 9 8 0 -0.113273 0.199644 3.988907 10 1 0 -0.005000 0.145824 4.980267 11 6 0 2.182277 -0.207730 5.694037 12 7 0 1.069734 -0.060768 6.335640 13 6 0 1.033749 -0.041439 7.742887 14 6 0 2.061688 0.495397 8.538082 15 6 0 1.951853 0.492208 9.925239 16 6 0 0.824183 -0.038487 10.568964 17 6 0 -0.202993 -0.552773 9.767350 18 6 0 -0.110080 -0.545404 8.377959 19 1 0 -0.914977 -0.941853 7.765889 20 1 0 -1.095111 -0.959146 10.238335 21 6 0 0.723982 -0.043785 12.076335 22 1 0 -0.266120 -0.370224 12.409668 23 1 0 1.463653 -0.719862 12.524706 24 1 0 0.906405 0.953351 12.495069 25 1 0 2.753607 0.923578 10.521189 26 1 0 2.929449 0.948950 8.067286 27 1 0 3.125979 -0.378238 6.228701 28 1 0 4.395750 -0.515229 4.235186 29 1 0 4.580648 -0.467702 1.754719 30 1 0 2.565966 -0.107158 0.373306 31 1 0 -0.925117 0.470194 -0.369133 32 1 0 0.740184 1.114957 -0.403850 33 1 0 0.461388 -0.651751 -0.463270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416366 0.000000 3 C 2.380848 1.362381 0.000000 4 C 2.833072 2.446618 1.391206 0.000000 5 C 4.239570 3.714390 2.433912 1.407154 0.000000 6 C 5.046612 4.169482 2.809989 2.413499 1.380319 7 C 4.825518 3.649318 2.446366 2.801166 2.426342 8 C 3.651024 2.345457 1.419826 2.431054 2.817079 9 O 4.037912 2.622029 2.365017 3.634922 4.155850 10 H 5.025777 3.609543 3.184722 4.317780 4.568469 11 C 6.122643 4.838497 3.783214 4.251479 3.743064 12 N 6.460700 5.075237 4.296329 5.079921 4.831889 13 C 7.847882 6.451530 5.703258 6.452336 6.086906 14 C 8.803414 7.444520 6.563311 7.123803 6.540250 15 C 10.139462 8.763178 7.927436 8.510379 7.907025 16 C 10.640921 9.232822 8.535237 9.263724 8.790333 17 C 9.850916 8.437335 7.877733 8.743997 8.445114 18 C 8.464760 7.052766 6.500848 7.402033 7.185295 19 H 7.970797 6.576384 6.189325 7.209759 7.174105 20 H 10.425839 9.022088 8.576398 9.517885 9.305558 21 C 12.139184 10.728464 10.045665 10.766135 10.257635 22 H 12.475063 11.059211 10.481139 11.295821 10.886702 23 H 12.681234 11.282686 10.512310 11.133151 10.515421 24 H 12.580084 11.176342 10.495035 11.204202 10.685301 25 H 10.909064 9.561096 8.658484 9.132856 8.420316 26 H 8.612941 7.317969 6.324420 6.716460 6.005945 27 H 6.994645 5.780123 4.617346 4.826923 4.019419 28 H 6.115031 5.256105 3.897170 3.405507 2.149001 29 H 4.886116 4.598698 3.409351 2.158697 1.085678 30 H 2.531485 2.726607 2.148753 1.084193 2.154866 31 H 1.091485 2.010440 3.257704 3.899623 5.300844 32 H 1.098727 2.088512 2.711467 2.825106 4.167496 33 H 1.098736 2.088605 2.713203 2.826215 4.169135 6 7 8 9 10 6 C 0.000000 7 C 1.413871 0.000000 8 C 2.447160 1.416097 0.000000 9 O 3.690653 2.419823 1.339491 0.000000 10 H 3.809406 2.405778 1.887259 0.998706 0.000000 11 C 2.473642 1.450478 2.493219 2.888420 2.327799 12 N 3.669870 2.409109 2.879044 2.640923 1.742058 13 C 4.826126 3.709061 4.285864 3.932701 2.957386 14 C 5.202658 4.349050 5.190434 5.051031 4.129340 15 C 6.555378 5.726927 6.538878 6.292089 5.329353 16 C 7.462534 6.485990 7.116631 6.650766 5.652880 17 C 7.190739 6.058575 6.469329 5.827914 4.841839 18 C 5.988236 4.779054 5.099798 4.451840 3.468883 19 H 6.098850 4.803448 4.855374 4.026331 3.125826 20 H 8.091868 6.913399 7.196020 6.431341 5.482388 21 C 8.914521 7.981159 8.626863 8.134294 7.135933 22 H 9.572406 8.548537 9.064563 8.441406 7.451878 23 H 9.149113 8.334754 9.104391 8.728806 7.734657 24 H 9.346829 8.435904 9.086356 8.600151 7.612819 25 H 7.064102 6.389786 7.308121 7.170341 6.238319 26 H 4.675785 4.039081 5.042154 5.143228 4.334247 27 H 2.641601 2.171510 3.453550 3.980374 3.411196 28 H 1.087236 2.159255 3.425029 4.571978 4.512065 29 H 2.147208 3.415021 3.902656 5.241168 5.639924 30 H 3.388383 3.885283 3.416199 4.510546 5.281852 31 H 6.024189 5.646668 4.354697 4.441261 5.437638 32 H 5.102259 5.060831 4.028667 4.567549 5.521162 33 H 5.104815 5.064533 4.031474 4.569135 5.521389 11 12 13 14 15 11 C 0.000000 12 N 1.292674 0.000000 13 C 2.354688 1.407839 0.000000 14 C 2.932153 2.478718 1.406125 0.000000 15 C 4.294890 3.737531 2.427006 1.391503 0.000000 16 C 5.063396 4.240499 2.833839 2.437403 1.402733 17 C 4.732911 3.693039 2.426818 2.781822 2.400057 18 C 3.545753 2.407883 1.402013 2.413603 2.778899 19 H 3.797959 2.600192 2.146813 3.394481 3.864976 20 H 5.653012 4.552435 3.406097 3.869358 3.389461 21 C 6.548834 5.751122 4.344506 3.820917 2.534199 22 H 7.149878 6.226884 4.855575 4.599692 3.440288 23 H 6.887434 6.236515 4.848801 4.210424 2.909412 24 H 7.016409 6.244492 4.856857 4.147547 2.812408 25 H 4.990759 4.617704 3.407071 2.143549 1.088139 26 H 2.743809 2.734350 2.163281 1.086448 2.148557 27 H 1.097958 2.083355 2.604538 2.688717 3.975002 28 H 2.668756 3.959902 4.881750 4.998412 6.274094 29 H 4.619307 5.785927 6.972829 7.299777 8.636515 30 H 5.335495 6.147381 7.527465 8.202496 9.590402 31 H 6.846715 7.015364 8.360848 9.394685 10.688851 32 H 6.404167 6.849208 8.233635 9.060263 10.418543 33 H 6.408669 6.851607 8.248702 9.214187 10.557048 16 17 18 19 20 16 C 0.000000 17 C 1.400773 0.000000 18 C 2.435224 1.392514 0.000000 19 H 3.420231 2.159664 1.086122 0.000000 20 H 2.154209 1.087585 2.145336 2.479059 0.000000 21 C 1.510706 2.539638 3.824299 4.698154 2.743215 22 H 2.164948 2.649369 4.038529 4.723606 2.397654 23 H 2.167515 3.226242 4.438759 5.324800 3.439771 24 H 2.168036 3.307510 4.497789 5.410579 3.571633 25 H 2.156509 3.389597 3.866787 4.952779 4.293866 26 H 3.415490 3.867503 3.401227 4.294833 4.954934 27 H 4.924590 4.861538 3.888358 4.360038 5.850830 28 H 7.286982 7.194072 6.120945 6.391533 8.147662 29 H 9.590943 9.332348 8.116420 8.158486 10.218977 30 H 10.343596 9.803763 8.451494 8.213645 10.556901 31 H 11.088768 10.213531 8.843491 8.256668 10.704685 32 H 11.033592 10.350083 8.977745 8.585724 10.996650 33 H 11.055221 10.252648 8.860317 8.348509 10.818573 21 22 23 24 25 21 C 0.000000 22 H 1.094521 0.000000 23 H 1.097830 1.768501 0.000000 24 H 1.096767 1.770299 1.763815 0.000000 25 H 2.733798 3.789331 2.894643 2.703561 0.000000 26 H 4.682102 5.550510 4.980169 4.868058 2.460326 27 H 6.330582 7.050586 6.520714 6.779897 4.500982 28 H 8.671086 9.411493 8.795180 9.086138 6.654369 29 H 11.026755 11.705922 11.214806 11.440042 9.062270 30 H 11.847270 12.367859 12.216670 12.280715 10.201821 31 H 12.564767 12.823351 13.167139 13.002907 11.503811 32 H 12.533872 12.938495 13.078132 12.901002 11.110669 33 H 12.557080 12.896552 13.026768 13.064951 11.331119 26 27 28 29 30 26 H 0.000000 27 H 2.276060 0.000000 28 H 4.356472 2.367527 0.000000 29 H 6.676965 4.705378 2.487803 0.000000 30 H 7.774627 5.888357 4.292872 2.469259 0.000000 31 H 9.287629 7.788622 7.105099 5.975270 3.615552 32 H 8.751034 7.205024 6.127097 4.681174 2.330454 33 H 9.023523 7.208143 6.129709 4.682057 2.329311 31 32 33 31 H 0.000000 32 H 1.786100 0.000000 33 H 1.786063 1.789558 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.556868 -1.521350 -0.241813 2 8 0 4.141282 -1.482639 -0.215198 3 6 0 3.539617 -0.272452 -0.043355 4 6 0 4.201634 0.941082 0.113246 5 6 0 3.482842 2.138463 0.285572 6 6 0 2.102754 2.117834 0.300147 7 6 0 1.400899 0.900784 0.141341 8 6 0 2.120268 -0.306851 -0.030290 9 8 0 1.519501 -1.494525 -0.181104 10 1 0 0.535907 -1.326429 -0.139875 11 6 0 -0.049466 0.906733 0.158416 12 7 0 -0.754848 -0.168789 0.029207 13 6 0 -2.161510 -0.121619 -0.003821 14 6 0 -2.889216 0.939398 -0.571158 15 6 0 -4.280425 0.912180 -0.579853 16 6 0 -4.994912 -0.163111 -0.031294 17 6 0 -4.260550 -1.224254 0.513549 18 6 0 -2.868081 -1.214149 0.518459 19 1 0 -2.308623 -2.044856 0.938688 20 1 0 -4.787464 -2.077508 0.934454 21 6 0 -6.505560 -0.173534 -0.039329 22 1 0 -6.900191 -1.134536 0.305223 23 1 0 -6.915134 0.606423 0.615764 24 1 0 -6.903715 0.011005 -1.044474 25 1 0 -4.823666 1.738010 -1.034760 26 1 0 -2.363518 1.767298 -1.038698 27 1 0 -0.528484 1.884088 0.302741 28 1 0 1.535809 3.036065 0.432465 29 1 0 4.023212 3.072318 0.406454 30 1 0 5.285359 0.971625 0.104278 31 1 0 5.823704 -2.569438 -0.388952 32 1 0 5.963334 -0.924015 -1.069568 33 1 0 5.990176 -1.166145 0.703330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3496697 0.1574337 0.1431366 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2332199249 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000158 0.000010 -0.000075 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) = -785.818084519 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003405 -0.000001658 -0.000003146 2 8 -0.000005743 0.000005575 0.000005028 3 6 0.000023454 -0.000010042 0.000009777 4 6 0.000008164 -0.000000464 -0.000003106 5 6 -0.000002146 -0.000007994 -0.000004501 6 6 0.000001152 0.000004804 0.000002478 7 6 -0.000028821 -0.000001472 0.000005949 8 6 0.000091825 0.000010421 -0.000057790 9 8 0.000024731 -0.000003939 0.000174135 10 1 -0.000101867 -0.000021019 0.000013199 11 6 0.000020340 -0.000046857 -0.000007153 12 7 0.000002464 0.000082333 -0.000128156 13 6 -0.000043584 -0.000020765 -0.000018797 14 6 0.000006164 0.000010706 0.000010384 15 6 -0.000025409 0.000010863 0.000005167 16 6 0.000003027 0.000004568 -0.000010544 17 6 0.000023946 0.000002982 0.000019034 18 6 0.000022956 -0.000004746 -0.000009250 19 1 0.000014422 0.000009763 0.000002967 20 1 0.000012937 0.000008513 -0.000000249 21 6 0.000003528 -0.000000942 0.000001013 22 1 -0.000002353 0.000010837 -0.000000875 23 1 -0.000004279 -0.000007320 0.000001476 24 1 0.000007403 -0.000008464 -0.000000344 25 1 -0.000015715 -0.000010667 -0.000000013 26 1 -0.000030099 -0.000017165 0.000012020 27 1 -0.000001186 -0.000003410 -0.000021129 28 1 -0.000002641 -0.000000309 -0.000001818 29 1 -0.000000042 0.000005739 0.000001254 30 1 0.000002747 0.000001603 0.000002188 31 1 0.000000469 -0.000002155 -0.000000192 32 1 -0.000002633 -0.000000671 0.000002079 33 1 0.000000193 0.000001352 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174135 RMS 0.000030186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240113 RMS 0.000044436 Search for a local minimum. Step number 12 out of a maximum of 167 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 2 3 4 6 8 5 9 10 11 12 DE= -1.04D-06 DEPred=-2.04D-06 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-03 DXNew= 1.8760D-01 2.2525D-02 Trust test= 5.09D-01 RLast= 7.51D-03 DXMaxT set to 1.12D-01 ITU= 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00596 0.00638 0.01399 0.01458 0.01476 Eigenvalues --- 0.01749 0.01918 0.01925 0.01963 0.01994 Eigenvalues --- 0.02028 0.02042 0.02051 0.02084 0.02094 Eigenvalues --- 0.02099 0.02112 0.02120 0.02130 0.02144 Eigenvalues --- 0.02150 0.02183 0.02214 0.02270 0.03346 Eigenvalues --- 0.06067 0.07026 0.07089 0.10030 0.10647 Eigenvalues --- 0.15944 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16150 0.16398 0.19428 Eigenvalues --- 0.21911 0.22097 0.22961 0.23233 0.23690 Eigenvalues --- 0.24496 0.24899 0.24943 0.24989 0.25001 Eigenvalues --- 0.25028 0.26685 0.31324 0.31601 0.33602 Eigenvalues --- 0.33770 0.33796 0.33941 0.34228 0.34266 Eigenvalues --- 0.34618 0.34685 0.34815 0.34908 0.35078 Eigenvalues --- 0.35275 0.35344 0.35492 0.35916 0.39225 Eigenvalues --- 0.40438 0.40984 0.41521 0.42523 0.43024 Eigenvalues --- 0.43723 0.44312 0.45061 0.46122 0.46904 Eigenvalues --- 0.47005 0.47910 0.48155 0.49328 0.52370 Eigenvalues --- 0.58386 0.67881 0.81634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.47646215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25546 -0.27702 0.04189 -0.02033 Iteration 1 RMS(Cart)= 0.00142262 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67654 0.00000 0.00000 0.00000 0.00000 2.67654 R2 2.06261 -0.00000 0.00000 -0.00001 -0.00000 2.06261 R3 2.07629 -0.00000 0.00000 -0.00001 -0.00001 2.07629 R4 2.07631 -0.00000 0.00001 -0.00001 -0.00000 2.07631 R5 2.57453 0.00001 -0.00000 0.00001 0.00001 2.57453 R6 2.62900 0.00002 -0.00002 0.00004 0.00001 2.62901 R7 2.68308 -0.00001 0.00002 -0.00002 -0.00001 2.68308 R8 2.65913 0.00001 -0.00002 0.00003 0.00001 2.65914 R9 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R10 2.60843 0.00000 -0.00001 0.00001 -0.00001 2.60842 R11 2.05163 -0.00000 0.00000 -0.00001 -0.00000 2.05163 R12 2.67183 -0.00001 0.00002 -0.00004 -0.00001 2.67182 R13 2.05458 -0.00000 0.00001 -0.00001 -0.00001 2.05457 R14 2.67603 -0.00013 0.00018 -0.00026 -0.00008 2.67596 R15 2.74101 -0.00014 0.00011 -0.00029 -0.00018 2.74082 R16 2.53127 0.00014 -0.00004 0.00017 0.00014 2.53141 R17 1.88728 0.00000 0.00006 0.00002 0.00008 1.88736 R18 2.44280 -0.00003 0.00008 -0.00008 0.00000 2.44280 R19 2.07484 -0.00001 -0.00000 -0.00004 -0.00005 2.07479 R20 2.66043 0.00001 0.00012 -0.00008 0.00004 2.66047 R21 2.65719 -0.00000 0.00008 -0.00010 -0.00001 2.65718 R22 2.64942 -0.00003 0.00001 -0.00006 -0.00005 2.64937 R23 2.62956 0.00000 0.00000 -0.00000 -0.00000 2.62956 R24 2.05309 -0.00004 0.00006 -0.00016 -0.00010 2.05299 R25 2.65078 -0.00004 0.00004 -0.00011 -0.00007 2.65071 R26 2.05628 -0.00002 0.00006 -0.00010 -0.00005 2.05624 R27 2.64708 -0.00003 0.00003 -0.00010 -0.00007 2.64701 R28 2.85482 0.00000 0.00001 -0.00001 0.00000 2.85482 R29 2.63147 0.00001 0.00002 0.00001 0.00003 2.63150 R30 2.05524 -0.00001 0.00004 -0.00008 -0.00004 2.05520 R31 2.05247 -0.00002 0.00004 -0.00008 -0.00004 2.05243 R32 2.06834 -0.00000 0.00001 -0.00001 -0.00000 2.06834 R33 2.07460 0.00000 -0.00004 0.00005 0.00001 2.07461 R34 2.07259 -0.00001 0.00006 -0.00009 -0.00003 2.07256 A1 1.84742 0.00000 0.00000 0.00000 0.00001 1.84743 A2 1.94877 -0.00000 0.00000 -0.00001 -0.00001 1.94876 A3 1.94889 0.00000 -0.00001 0.00002 0.00001 1.94890 A4 1.90715 0.00000 0.00003 -0.00003 0.00000 1.90715 A5 1.90708 -0.00000 -0.00003 0.00002 -0.00000 1.90707 A6 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A7 2.05786 0.00001 -0.00003 0.00004 0.00001 2.05787 A8 2.18816 0.00002 -0.00004 0.00007 0.00003 2.18819 A9 2.00548 -0.00001 -0.00001 -0.00003 -0.00004 2.00544 A10 2.08955 -0.00001 0.00005 -0.00004 0.00001 2.08956 A11 2.10943 0.00000 -0.00001 0.00002 0.00001 2.10944 A12 2.09358 0.00000 0.00000 0.00000 0.00000 2.09359 A13 2.08017 -0.00000 0.00001 -0.00002 -0.00002 2.08016 A14 2.09359 -0.00001 -0.00000 -0.00001 -0.00001 2.09358 A15 2.08440 0.00001 -0.00000 0.00001 0.00001 2.08441 A16 2.10519 0.00000 0.00000 0.00000 0.00000 2.10520 A17 2.10366 -0.00004 0.00007 -0.00013 -0.00006 2.10360 A18 2.10602 0.00002 -0.00004 0.00007 0.00003 2.10604 A19 2.07351 0.00002 -0.00003 0.00007 0.00003 2.07354 A20 2.08923 0.00007 -0.00009 0.00020 0.00012 2.08934 A21 2.08463 0.00016 -0.00032 0.00053 0.00022 2.08484 A22 2.10933 -0.00023 0.00040 -0.00074 -0.00033 2.10900 A23 2.08091 -0.00001 -0.00003 -0.00005 -0.00007 2.08084 A24 2.05873 0.00010 -0.00024 0.00034 0.00010 2.05883 A25 2.14355 -0.00008 0.00027 -0.00030 -0.00003 2.14352 A26 1.86276 0.00019 -0.00003 0.00085 0.00082 1.86358 A27 2.14248 -0.00024 0.00036 -0.00083 -0.00048 2.14200 A28 2.02800 0.00010 -0.00016 0.00035 0.00019 2.02820 A29 2.11261 0.00014 -0.00020 0.00048 0.00028 2.11290 A30 2.11728 0.00009 0.00016 0.00012 0.00029 2.11757 A31 2.15537 0.00002 -0.00002 0.00005 0.00003 2.15539 A32 2.05861 0.00001 0.00002 0.00005 0.00007 2.05868 A33 2.06859 -0.00003 -0.00000 -0.00009 -0.00009 2.06850 A34 2.10039 0.00001 0.00001 0.00004 0.00005 2.10044 A35 2.09234 -0.00001 0.00000 -0.00006 -0.00006 2.09228 A36 2.08976 -0.00000 -0.00001 0.00002 0.00001 2.08977 A37 2.11975 0.00001 -0.00002 0.00004 0.00003 2.11978 A38 2.07933 0.00001 0.00000 0.00004 0.00004 2.07938 A39 2.08401 -0.00001 0.00001 -0.00008 -0.00007 2.08394 A40 2.05532 -0.00001 0.00001 -0.00006 -0.00006 2.05526 A41 2.10894 0.00001 0.00002 0.00001 0.00003 2.10897 A42 2.11891 0.00001 -0.00003 0.00005 0.00003 2.11893 A43 2.11778 0.00001 0.00001 0.00002 0.00004 2.11781 A44 2.08387 -0.00001 -0.00001 -0.00004 -0.00005 2.08382 A45 2.08150 0.00000 0.00000 0.00001 0.00002 2.08152 A46 2.10400 0.00001 -0.00001 0.00004 0.00004 2.10404 A47 2.07207 -0.00001 0.00004 -0.00007 -0.00003 2.07204 A48 2.10702 0.00000 -0.00003 0.00003 -0.00000 2.10702 A49 1.94434 -0.00000 -0.00001 0.00001 -0.00001 1.94434 A50 1.94441 0.00000 0.00004 -0.00003 0.00001 1.94443 A51 1.94628 0.00000 -0.00003 0.00004 0.00001 1.94629 A52 1.87699 0.00000 0.00005 -0.00005 0.00000 1.87699 A53 1.88109 -0.00000 -0.00005 0.00004 -0.00001 1.88108 A54 1.86700 -0.00000 -0.00000 -0.00000 -0.00001 1.86700 D1 -3.13956 -0.00000 -0.00008 -0.00011 -0.00019 -3.13975 D2 -1.06597 -0.00000 -0.00004 -0.00015 -0.00019 -1.06616 D3 1.07006 -0.00000 -0.00005 -0.00015 -0.00020 1.06986 D4 -0.00299 -0.00000 0.00003 0.00003 0.00006 -0.00293 D5 3.13869 0.00000 -0.00003 0.00007 0.00005 3.13874 D6 -3.14096 0.00001 0.00006 0.00006 0.00013 -3.14084 D7 -0.00036 0.00001 0.00004 0.00008 0.00012 -0.00024 D8 0.00054 0.00000 0.00012 0.00001 0.00014 0.00068 D9 3.14114 0.00000 0.00010 0.00003 0.00013 3.14128 D10 -3.14052 -0.00000 -0.00014 -0.00003 -0.00017 -3.14069 D11 0.00247 0.00001 -0.00011 0.00010 -0.00001 0.00245 D12 0.00115 0.00000 -0.00020 0.00002 -0.00018 0.00097 D13 -3.13905 0.00002 -0.00017 0.00014 -0.00002 -3.13907 D14 -0.00044 -0.00000 0.00000 -0.00001 -0.00000 -0.00044 D15 3.14078 0.00000 0.00003 0.00007 0.00010 3.14088 D16 -3.14105 -0.00000 0.00003 -0.00003 -0.00000 -3.14105 D17 0.00018 0.00000 0.00005 0.00005 0.00010 0.00028 D18 -0.00138 -0.00000 -0.00006 -0.00003 -0.00009 -0.00147 D19 -3.14156 0.00000 -0.00003 0.00003 -0.00000 -3.14156 D20 3.14059 -0.00001 -0.00008 -0.00011 -0.00019 3.14040 D21 0.00041 0.00000 -0.00006 -0.00005 -0.00011 0.00030 D22 0.00307 0.00001 -0.00002 0.00006 0.00004 0.00312 D23 -3.13999 0.00001 -0.00015 0.00021 0.00006 -3.13993 D24 -3.13991 0.00000 -0.00004 0.00001 -0.00004 -3.13995 D25 0.00022 0.00001 -0.00017 0.00016 -0.00002 0.00020 D26 -0.00293 -0.00001 0.00015 -0.00006 0.00009 -0.00284 D27 3.13720 -0.00002 0.00011 -0.00019 -0.00007 3.13712 D28 3.14015 -0.00001 0.00028 -0.00021 0.00007 3.14022 D29 -0.00291 -0.00003 0.00025 -0.00034 -0.00009 -0.00300 D30 -3.13232 -0.00004 -0.00057 -0.00029 -0.00086 -3.13318 D31 -0.00513 -0.00002 -0.00064 -0.00021 -0.00085 -0.00598 D32 0.00779 -0.00004 -0.00070 -0.00014 -0.00084 0.00695 D33 3.13497 -0.00001 -0.00077 -0.00006 -0.00083 3.13414 D34 3.13476 -0.00004 0.00009 -0.00018 -0.00009 3.13467 D35 -0.00539 -0.00002 0.00012 -0.00005 0.00007 -0.00532 D36 -3.09633 -0.00000 -0.00018 -0.00025 -0.00043 -3.09676 D37 0.06035 -0.00002 -0.00011 -0.00033 -0.00044 0.05991 D38 0.59043 0.00001 0.00038 -0.00011 0.00027 0.59070 D39 -2.58942 0.00001 0.00046 -0.00006 0.00040 -2.58902 D40 3.13038 -0.00000 0.00008 -0.00002 0.00006 3.13044 D41 0.02913 -0.00000 0.00003 -0.00007 -0.00004 0.02909 D42 0.02726 0.00000 -0.00001 -0.00008 -0.00008 0.02718 D43 -3.07399 -0.00000 -0.00005 -0.00013 -0.00018 -3.07417 D44 3.14132 0.00000 -0.00003 0.00003 -0.00000 3.14132 D45 0.01429 -0.00000 -0.00001 -0.00011 -0.00012 0.01417 D46 -0.03659 0.00000 0.00005 0.00008 0.00013 -0.03646 D47 3.11957 -0.00000 0.00006 -0.00005 0.00001 3.11958 D48 -0.00183 0.00000 -0.00004 0.00009 0.00005 -0.00178 D49 -3.12882 -0.00000 -0.00003 -0.00008 -0.00010 -3.12892 D50 3.09948 0.00000 0.00001 0.00014 0.00015 3.09963 D51 -0.02750 -0.00000 0.00002 -0.00003 -0.00001 -0.02751 D52 -0.01443 -0.00000 0.00005 -0.00011 -0.00006 -0.01449 D53 3.13382 -0.00000 -0.00004 -0.00016 -0.00020 3.13361 D54 3.11252 0.00000 0.00004 0.00006 0.00009 3.11262 D55 -0.02242 -0.00000 -0.00005 0.00001 -0.00005 -0.02246 D56 0.00501 0.00000 -0.00001 0.00012 0.00011 0.00512 D57 -3.12799 0.00000 -0.00002 0.00004 0.00002 -3.12797 D58 3.13991 0.00000 0.00008 0.00017 0.00025 3.14016 D59 0.00691 0.00000 0.00007 0.00009 0.00016 0.00707 D60 3.01229 -0.00001 -0.00034 -0.00099 -0.00133 3.01096 D61 -1.17488 -0.00001 -0.00026 -0.00107 -0.00132 -1.17621 D62 0.90977 -0.00001 -0.00025 -0.00107 -0.00132 0.90845 D63 -0.12241 -0.00001 -0.00044 -0.00104 -0.00148 -0.12388 D64 1.97361 -0.00001 -0.00035 -0.00112 -0.00147 1.97214 D65 -2.22493 -0.00001 -0.00034 -0.00112 -0.00146 -2.22639 D66 0.02076 -0.00000 -0.00004 -0.00010 -0.00014 0.02062 D67 -3.13569 0.00000 -0.00005 0.00003 -0.00002 -3.13571 D68 -3.12941 -0.00000 -0.00003 -0.00002 -0.00005 -3.12946 D69 -0.00268 0.00000 -0.00004 0.00011 0.00007 -0.00261 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005123 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-3.722659D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100531 0.296323 -0.040945 2 8 0 0.055086 0.256311 1.374126 3 6 0 1.223684 0.052448 2.044134 4 6 0 2.470544 -0.124993 1.453091 5 6 0 3.619407 -0.330251 2.239270 6 6 0 3.517005 -0.356807 3.615526 7 6 0 2.264324 -0.177329 4.246074 8 6 0 1.105258 0.027514 3.458789 9 8 0 -0.112312 0.199169 3.990285 10 1 0 -0.004232 0.145507 4.981715 11 6 0 2.183863 -0.207468 5.693908 12 7 0 1.071277 -0.059732 6.335263 13 6 0 1.034541 -0.040704 7.742516 14 6 0 2.062336 0.495339 8.538419 15 6 0 1.951812 0.491851 9.925520 16 6 0 0.823601 -0.038418 10.568563 17 6 0 -0.203418 -0.551891 9.766293 18 6 0 -0.109795 -0.544268 8.376934 19 1 0 -0.914591 -0.940115 7.764382 20 1 0 -1.095956 -0.957907 10.236744 21 6 0 0.722757 -0.044291 12.075890 22 1 0 -0.268111 -0.368994 12.408634 23 1 0 1.460943 -0.722011 12.524243 24 1 0 0.906906 0.952266 12.495210 25 1 0 2.753510 0.922514 10.522010 26 1 0 2.930581 0.948432 8.068188 27 1 0 3.127475 -0.378524 6.228507 28 1 0 4.397068 -0.514522 4.234147 29 1 0 4.580730 -0.466797 1.753569 30 1 0 2.565225 -0.106933 0.373193 31 1 0 -0.926608 0.468740 -0.367435 32 1 0 0.738332 1.114373 -0.403159 33 1 0 0.460433 -0.652485 -0.462198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416366 0.000000 3 C 2.380862 1.362385 0.000000 4 C 2.833128 2.446644 1.391214 0.000000 5 C 4.239630 3.714420 2.433931 1.407158 0.000000 6 C 5.046648 4.169493 2.809997 2.413492 1.380316 7 C 4.825441 3.649228 2.446277 2.801075 2.426293 8 C 3.651010 2.345427 1.419823 2.431067 2.817120 9 O 4.038014 2.622131 2.365146 3.635048 4.155966 10 H 5.026016 3.609778 3.185251 4.318434 4.569256 11 C 6.122306 4.838109 3.782903 4.251296 3.743045 12 N 6.459501 5.073993 4.295300 5.079154 4.831491 13 C 7.846542 6.450111 5.702281 6.451827 6.086959 14 C 8.803055 7.444009 6.563172 7.124136 6.541050 15 C 10.138832 8.762385 7.927137 8.510677 7.907917 16 C 10.639387 9.231205 8.534297 9.263463 8.790837 17 C 9.848542 8.434956 7.876141 8.743091 8.445068 18 C 8.462359 7.050350 6.499123 7.400915 7.184961 19 H 7.967584 6.573209 6.186974 7.208048 7.173279 20 H 10.422839 9.019158 8.574404 9.516628 9.305276 21 C 12.137581 10.726784 10.044721 10.765924 10.258237 22 H 12.472793 11.056936 10.479787 11.295295 10.887160 23 H 12.679577 11.280897 10.511364 11.133109 10.516325 24 H 12.579177 11.175351 10.494524 11.204189 10.685823 25 H 10.909007 9.560810 8.658624 9.133598 8.421577 26 H 8.613505 7.318331 6.324992 6.717394 6.007145 27 H 6.994558 5.779931 4.617265 4.827052 4.019743 28 H 6.115072 5.256111 3.897175 3.405510 2.149010 29 H 4.886186 4.598730 3.409369 2.158704 1.085677 30 H 2.531569 2.726649 2.148762 1.084192 2.154859 31 H 1.091484 2.010444 3.257717 3.899676 5.300900 32 H 1.098724 2.088502 2.711548 2.825288 4.167729 33 H 1.098736 2.088613 2.713150 2.826151 4.169039 6 7 8 9 10 6 C 0.000000 7 C 1.413865 0.000000 8 C 2.447201 1.416055 0.000000 9 O 3.690730 2.419829 1.339563 0.000000 10 H 3.810236 2.406602 1.887907 0.998747 0.000000 11 C 2.473710 1.450381 2.492863 2.887924 2.327997 12 N 3.669715 2.408713 2.877997 2.639476 1.740957 13 C 4.826447 3.708926 4.284853 3.930909 2.955629 14 C 5.203564 4.349425 5.190134 5.049983 4.128344 15 C 6.556376 5.727265 6.538415 6.290730 5.327970 16 C 7.463278 6.486050 7.115656 6.648769 5.650841 17 C 7.191073 6.058288 6.467840 5.825346 4.839238 18 C 5.988307 4.778607 5.098180 4.449202 3.466186 19 H 6.098549 4.802690 4.853270 4.023112 3.122589 20 H 8.092048 6.912951 7.194238 6.428423 5.479480 21 C 8.915337 7.981237 8.625885 8.132258 7.133852 22 H 9.573192 8.548529 9.063283 8.438939 7.449394 23 H 9.150191 8.334877 9.103337 8.726519 7.732337 24 H 9.347464 8.436043 9.085781 8.598821 7.611415 25 H 7.065345 6.390330 7.307999 7.169351 6.237286 26 H 4.676937 4.039776 5.042465 5.142945 4.334066 27 H 2.641945 2.171531 3.453341 3.979897 3.411258 28 H 1.087233 2.159268 3.425054 4.572015 4.512863 29 H 2.147206 3.414983 3.902694 5.241283 5.640720 30 H 3.388370 3.885191 3.416209 4.510683 5.282454 31 H 6.024218 5.646585 4.354670 4.441336 5.437708 32 H 5.102473 5.060881 4.028715 4.567663 5.521501 33 H 5.104693 5.064348 4.031419 4.569240 5.521675 11 12 13 14 15 11 C 0.000000 12 N 1.292676 0.000000 13 C 2.354898 1.407861 0.000000 14 C 2.932566 2.478749 1.406118 0.000000 15 C 4.295280 3.737584 2.427037 1.391502 0.000000 16 C 5.063709 4.240593 2.833910 2.437386 1.402693 17 C 4.733081 3.693106 2.426835 2.781728 2.399951 18 C 3.545832 2.407930 1.401987 2.413507 2.778827 19 H 3.797901 2.600217 2.146750 3.394372 3.864881 20 H 5.653116 4.552490 3.406090 3.869243 3.389328 21 C 6.549133 5.751217 4.344578 3.820913 2.534189 22 H 7.150231 6.226993 4.855650 4.599633 3.440199 23 H 6.887731 6.236499 4.848805 4.210749 2.909944 24 H 7.016645 6.244687 4.856994 4.147289 2.811960 25 H 4.991184 4.617744 3.407085 2.143556 1.088113 26 H 2.744248 2.734308 2.163197 1.086397 2.148520 27 H 1.097934 2.083501 2.605133 2.689581 3.975883 28 H 2.668981 3.960102 4.882596 4.999755 6.275651 29 H 4.619361 5.785662 6.973126 7.300835 8.637766 30 H 5.335313 6.146576 7.526905 8.202837 9.590713 31 H 6.846325 7.014056 8.359243 9.394079 10.687879 32 H 6.403988 6.848044 8.232494 9.060243 10.418334 33 H 6.408268 6.850545 8.247497 9.213832 10.556439 16 17 18 19 20 16 C 0.000000 17 C 1.400736 0.000000 18 C 2.435231 1.392531 0.000000 19 H 3.420205 2.159660 1.086099 0.000000 20 H 2.154127 1.087564 2.145344 2.479068 0.000000 21 C 1.510708 2.539625 3.824316 4.698139 2.743149 22 H 2.164943 2.649453 4.038612 4.723684 2.397760 23 H 2.167530 3.225728 4.438353 5.324190 3.438899 24 H 2.168033 3.307914 4.498166 5.411071 3.572238 25 H 2.156410 3.389454 3.866693 4.952662 4.293687 26 H 3.415423 3.867361 3.401083 4.294678 4.954772 27 H 4.925403 4.862184 3.888846 4.360343 5.851411 28 H 7.288427 7.195172 6.121714 6.391980 8.148685 29 H 9.591853 9.332687 8.116402 8.157969 10.219109 30 H 10.343284 9.802740 8.450259 8.211760 10.555474 31 H 11.086771 10.210638 8.840665 8.252967 10.701056 32 H 11.032447 10.347999 8.975547 8.582646 10.993929 33 H 11.053807 10.250505 8.858167 8.345660 10.815867 21 22 23 24 25 21 C 0.000000 22 H 1.094518 0.000000 23 H 1.097836 1.768506 0.000000 24 H 1.096753 1.770279 1.763804 0.000000 25 H 2.733718 3.789135 2.895536 2.702657 0.000000 26 H 4.682057 5.550380 4.980627 4.867628 2.460338 27 H 6.331372 7.051530 6.521626 6.780376 4.501857 28 H 8.672636 9.413146 8.797134 9.087237 6.656093 29 H 11.027818 11.706888 11.216310 11.440873 9.063910 30 H 11.847014 12.367228 12.216619 12.280686 10.202632 31 H 12.562641 12.820428 13.164864 13.001662 11.503442 32 H 12.532734 12.936590 13.077163 12.900490 11.111123 33 H 12.555571 12.894552 13.025110 13.064034 11.331004 26 27 28 29 30 26 H 0.000000 27 H 2.276841 0.000000 28 H 4.357831 2.368087 0.000000 29 H 6.678344 4.705827 2.487825 0.000000 30 H 7.775618 5.888513 4.292871 2.469251 0.000000 31 H 9.288043 7.788446 7.105130 5.975338 3.615636 32 H 8.751984 7.205258 6.127337 4.681411 2.330633 33 H 9.023971 7.207892 6.129583 4.681982 2.329304 31 32 33 31 H 0.000000 32 H 1.786096 0.000000 33 H 1.786059 1.789553 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555568 -1.523017 -0.241301 2 8 0 4.140003 -1.483408 -0.214800 3 6 0 3.539069 -0.272808 -0.043283 4 6 0 4.201792 0.940386 0.113027 5 6 0 3.483707 2.138223 0.285179 6 6 0 2.103612 2.118384 0.299864 7 6 0 1.401126 0.901681 0.141239 8 6 0 2.119703 -0.306394 -0.030265 9 8 0 1.518113 -1.493766 -0.180819 10 1 0 0.534450 -1.325805 -0.139675 11 6 0 -0.049141 0.908072 0.158295 12 7 0 -0.754344 -0.167468 0.028244 13 6 0 -2.161057 -0.120950 -0.004389 14 6 0 -2.889450 0.940089 -0.570789 15 6 0 -4.280649 0.912273 -0.579099 16 6 0 -4.994521 -0.163619 -0.031019 17 6 0 -4.259525 -1.224765 0.512866 18 6 0 -2.867044 -1.214043 0.517434 19 1 0 -2.307122 -2.044769 0.936949 20 1 0 -4.785959 -2.078488 0.933368 21 6 0 -6.505171 -0.174579 -0.038388 22 1 0 -6.899285 -1.136431 0.304375 23 1 0 -6.914746 0.603888 0.618484 24 1 0 -6.903855 0.011857 -1.042957 25 1 0 -4.824411 1.738175 -1.033190 26 1 0 -2.364264 1.768529 -1.037829 27 1 0 -0.528034 1.885361 0.303296 28 1 0 1.537180 3.036946 0.432050 29 1 0 4.024622 3.071802 0.405741 30 1 0 5.285532 0.970317 0.103969 31 1 0 5.821763 -2.571332 -0.387976 32 1 0 5.962451 -0.926288 -1.069284 33 1 0 5.989043 -1.167681 0.703715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493004 0.1574704 0.1431576 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2758348960 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000007 -0.000014 0.000031 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) = -785.818084910 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000796 -0.000001856 0.000000392 2 8 -0.000001575 0.000005611 -0.000004036 3 6 -0.000002463 -0.000006573 0.000002327 4 6 -0.000000531 0.000001432 -0.000000522 5 6 -0.000000295 -0.000003009 -0.000001058 6 6 -0.000001976 0.000003972 -0.000001157 7 6 -0.000003375 0.000005176 0.000002411 8 6 -0.000014570 0.000012434 0.000031152 9 8 -0.000006363 0.000003533 -0.000017008 10 1 0.000048626 -0.000020353 -0.000023581 11 6 -0.000017614 -0.000024724 -0.000004142 12 7 -0.000011275 0.000030045 0.000025667 13 6 0.000010396 -0.000020792 -0.000015546 14 6 -0.000001396 0.000003571 0.000011201 15 6 -0.000004872 0.000011078 -0.000005700 16 6 0.000001055 0.000003550 0.000002386 17 6 0.000009478 -0.000012234 -0.000002854 18 6 0.000002817 0.000005606 -0.000000052 19 1 -0.000002338 -0.000000673 -0.000000531 20 1 -0.000002322 0.000000961 -0.000000777 21 6 0.000000097 0.000001840 -0.000001972 22 1 -0.000003378 0.000006890 0.000000601 23 1 -0.000006409 -0.000008710 -0.000001184 24 1 0.000009837 -0.000002677 0.000000454 25 1 0.000000605 0.000001887 0.000001599 26 1 0.000000634 0.000001080 -0.000002090 27 1 -0.000000541 0.000001797 0.000004318 28 1 -0.000000839 -0.000000830 0.000000666 29 1 0.000000065 0.000000912 -0.000000661 30 1 -0.000000103 0.000001086 0.000000637 31 1 -0.000000429 -0.000001166 -0.000000044 32 1 -0.000000480 0.000000843 -0.000000191 33 1 0.000000327 0.000000293 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048626 RMS 0.000009838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101056 RMS 0.000011334 Search for a local minimum. Step number 13 out of a maximum of 167 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 2 3 4 6 8 5 9 10 11 12 13 DE= -3.90D-07 DEPred=-3.72D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.16D-03 DXMaxT set to 1.12D-01 ITU= 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00395 0.00647 0.01344 0.01458 0.01476 Eigenvalues --- 0.01749 0.01919 0.01936 0.01965 0.01996 Eigenvalues --- 0.02026 0.02042 0.02052 0.02083 0.02094 Eigenvalues --- 0.02100 0.02112 0.02125 0.02130 0.02145 Eigenvalues --- 0.02153 0.02183 0.02207 0.02272 0.03318 Eigenvalues --- 0.06369 0.07028 0.07089 0.10030 0.10649 Eigenvalues --- 0.15941 0.15985 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16164 0.16387 0.20588 Eigenvalues --- 0.21909 0.22102 0.22959 0.23399 0.23905 Eigenvalues --- 0.24456 0.24876 0.24941 0.24983 0.25000 Eigenvalues --- 0.25044 0.29323 0.31322 0.32945 0.33611 Eigenvalues --- 0.33770 0.33796 0.33991 0.34263 0.34305 Eigenvalues --- 0.34618 0.34686 0.34875 0.34971 0.35078 Eigenvalues --- 0.35278 0.35386 0.35492 0.35901 0.40041 Eigenvalues --- 0.40446 0.40991 0.41514 0.42592 0.43024 Eigenvalues --- 0.43722 0.44389 0.45090 0.46118 0.46984 Eigenvalues --- 0.47500 0.48133 0.48186 0.49221 0.52372 Eigenvalues --- 0.61517 0.67973 0.81594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.08654101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99217 -1.07613 0.22009 -0.10080 -0.03534 Iteration 1 RMS(Cart)= 0.00059010 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67654 0.00000 0.00000 0.00000 0.00000 2.67655 R2 2.06261 0.00000 -0.00001 0.00000 -0.00000 2.06261 R3 2.07629 0.00000 -0.00001 0.00001 -0.00000 2.07629 R4 2.07631 0.00000 -0.00001 0.00001 0.00000 2.07631 R5 2.57453 0.00000 0.00001 -0.00000 0.00001 2.57454 R6 2.62901 -0.00000 0.00003 -0.00004 -0.00000 2.62901 R7 2.68308 -0.00000 -0.00003 0.00002 -0.00000 2.68307 R8 2.65914 0.00000 0.00003 -0.00002 0.00000 2.65915 R9 2.04883 -0.00000 -0.00001 0.00000 -0.00000 2.04882 R10 2.60842 0.00000 0.00001 -0.00000 0.00000 2.60842 R11 2.05163 0.00000 -0.00001 0.00001 -0.00000 2.05163 R12 2.67182 -0.00000 -0.00003 0.00003 0.00000 2.67182 R13 2.05457 -0.00000 -0.00001 0.00001 -0.00000 2.05457 R14 2.67596 -0.00002 -0.00023 0.00021 -0.00002 2.67594 R15 2.74082 0.00001 -0.00027 0.00026 -0.00001 2.74081 R16 2.53141 -0.00006 0.00015 -0.00020 -0.00004 2.53136 R17 1.88736 -0.00002 0.00005 -0.00003 0.00003 1.88738 R18 2.44280 0.00001 -0.00007 0.00009 0.00002 2.44282 R19 2.07479 0.00000 -0.00004 0.00003 -0.00001 2.07478 R20 2.66047 -0.00002 -0.00011 0.00008 -0.00003 2.66044 R21 2.65718 0.00001 -0.00008 0.00009 0.00001 2.65719 R22 2.64937 -0.00001 -0.00009 0.00006 -0.00002 2.64935 R23 2.62956 -0.00000 -0.00003 0.00002 -0.00001 2.62955 R24 2.05299 0.00000 -0.00015 0.00013 -0.00002 2.05298 R25 2.65071 -0.00000 -0.00008 0.00007 -0.00001 2.65069 R26 2.05624 0.00000 -0.00010 0.00009 -0.00001 2.05623 R27 2.64701 0.00000 -0.00010 0.00009 -0.00002 2.64699 R28 2.85482 -0.00000 -0.00001 0.00001 -0.00000 2.85482 R29 2.63150 -0.00000 0.00002 -0.00001 0.00001 2.63151 R30 2.05520 0.00000 -0.00007 0.00007 -0.00001 2.05519 R31 2.05243 0.00000 -0.00007 0.00007 -0.00001 2.05242 R32 2.06834 0.00000 -0.00001 0.00001 0.00000 2.06834 R33 2.07461 0.00000 0.00003 -0.00003 0.00000 2.07461 R34 2.07256 -0.00000 -0.00007 0.00006 -0.00001 2.07256 A1 1.84743 -0.00000 0.00000 0.00000 0.00000 1.84743 A2 1.94876 0.00000 -0.00001 0.00001 -0.00000 1.94875 A3 1.94890 0.00000 0.00002 -0.00001 0.00001 1.94891 A4 1.90715 0.00000 -0.00001 0.00002 0.00001 1.90716 A5 1.90707 -0.00000 0.00000 -0.00001 -0.00001 1.90706 A6 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A7 2.05787 0.00000 0.00003 -0.00003 0.00001 2.05788 A8 2.18819 0.00000 0.00006 -0.00006 0.00001 2.18820 A9 2.00544 0.00001 -0.00003 0.00004 0.00000 2.00544 A10 2.08956 -0.00001 -0.00003 0.00002 -0.00001 2.08955 A11 2.10944 -0.00000 0.00002 -0.00002 -0.00000 2.10944 A12 2.09359 0.00000 0.00001 -0.00000 0.00000 2.09359 A13 2.08016 0.00000 -0.00002 0.00002 -0.00000 2.08015 A14 2.09358 0.00000 -0.00001 0.00001 0.00000 2.09358 A15 2.08441 -0.00000 0.00001 -0.00001 -0.00000 2.08440 A16 2.10520 -0.00000 -0.00000 0.00000 -0.00000 2.10520 A17 2.10360 0.00000 -0.00012 0.00012 -0.00000 2.10360 A18 2.10604 0.00000 0.00006 -0.00005 0.00000 2.10605 A19 2.07354 -0.00000 0.00006 -0.00006 0.00000 2.07354 A20 2.08934 -0.00001 0.00018 -0.00019 -0.00001 2.08934 A21 2.08484 0.00001 0.00048 -0.00045 0.00004 2.08488 A22 2.10900 -0.00000 -0.00066 0.00063 -0.00003 2.10897 A23 2.08084 0.00002 -0.00004 0.00006 0.00002 2.08086 A24 2.05883 0.00002 0.00033 -0.00027 0.00005 2.05888 A25 2.14352 -0.00003 -0.00029 0.00022 -0.00007 2.14344 A26 1.86358 -0.00010 0.00074 -0.00099 -0.00024 1.86333 A27 2.14200 0.00003 -0.00077 0.00079 0.00001 2.14201 A28 2.02820 -0.00001 0.00034 -0.00032 0.00002 2.02822 A29 2.11290 -0.00002 0.00043 -0.00047 -0.00003 2.11286 A30 2.11757 -0.00002 0.00011 -0.00011 -0.00000 2.11757 A31 2.15539 0.00000 0.00004 -0.00006 -0.00002 2.15538 A32 2.05868 -0.00000 0.00002 0.00001 0.00004 2.05872 A33 2.06850 -0.00000 -0.00007 0.00004 -0.00002 2.06847 A34 2.10044 0.00000 0.00003 -0.00002 0.00002 2.10046 A35 2.09228 -0.00000 -0.00006 0.00002 -0.00004 2.09224 A36 2.08977 0.00000 0.00002 -0.00001 0.00002 2.08979 A37 2.11978 -0.00000 0.00003 -0.00003 -0.00000 2.11978 A38 2.07938 0.00000 0.00004 -0.00002 0.00002 2.07940 A39 2.08394 0.00000 -0.00007 0.00006 -0.00002 2.08392 A40 2.05526 -0.00000 -0.00006 0.00004 -0.00001 2.05525 A41 2.10897 0.00000 0.00003 -0.00001 0.00002 2.10899 A42 2.11893 -0.00000 0.00003 -0.00003 -0.00000 2.11893 A43 2.11781 0.00000 0.00002 -0.00001 0.00002 2.11783 A44 2.08382 0.00000 -0.00004 0.00003 -0.00001 2.08381 A45 2.08152 -0.00000 0.00002 -0.00002 -0.00001 2.08151 A46 2.10404 -0.00000 0.00003 -0.00003 0.00000 2.10404 A47 2.07204 0.00000 -0.00004 0.00005 0.00001 2.07205 A48 2.10702 -0.00000 0.00001 -0.00002 -0.00001 2.10701 A49 1.94434 0.00000 -0.00000 0.00000 -0.00000 1.94434 A50 1.94443 -0.00000 -0.00001 0.00001 -0.00000 1.94442 A51 1.94629 0.00000 0.00002 -0.00002 0.00001 1.94630 A52 1.87699 -0.00000 0.00000 -0.00000 -0.00000 1.87699 A53 1.88108 0.00000 -0.00000 0.00000 -0.00000 1.88108 A54 1.86700 0.00000 -0.00000 0.00001 0.00000 1.86700 D1 -3.13975 -0.00000 -0.00021 0.00001 -0.00020 -3.13995 D2 -1.06616 -0.00000 -0.00023 0.00004 -0.00019 -1.06635 D3 1.06986 -0.00000 -0.00022 0.00003 -0.00019 1.06967 D4 -0.00293 0.00000 0.00005 0.00006 0.00011 -0.00282 D5 3.13874 0.00000 0.00004 0.00002 0.00006 3.13880 D6 -3.14084 0.00000 0.00016 -0.00007 0.00009 -3.14074 D7 -0.00024 0.00000 0.00015 -0.00007 0.00008 -0.00016 D8 0.00068 0.00000 0.00017 -0.00003 0.00014 0.00082 D9 3.14128 0.00000 0.00016 -0.00003 0.00013 3.14141 D10 -3.14069 -0.00000 -0.00023 0.00006 -0.00017 -3.14086 D11 0.00245 0.00000 0.00001 -0.00003 -0.00002 0.00243 D12 0.00097 -0.00000 -0.00023 0.00003 -0.00021 0.00077 D13 -3.13907 0.00001 0.00001 -0.00007 -0.00006 -3.13913 D14 -0.00044 -0.00000 0.00002 -0.00002 0.00000 -0.00044 D15 3.14088 -0.00000 0.00011 -0.00006 0.00005 3.14093 D16 -3.14105 -0.00000 0.00003 -0.00002 0.00001 -3.14104 D17 0.00028 0.00000 0.00012 -0.00006 0.00006 0.00034 D18 -0.00147 -0.00000 -0.00013 0.00007 -0.00007 -0.00153 D19 -3.14156 0.00000 -0.00003 -0.00002 -0.00005 3.14157 D20 3.14040 -0.00000 -0.00023 0.00011 -0.00012 3.14028 D21 0.00030 0.00000 -0.00012 0.00002 -0.00010 0.00020 D22 0.00312 0.00000 0.00006 -0.00007 -0.00000 0.00311 D23 -3.13993 0.00000 0.00005 -0.00011 -0.00005 -3.13998 D24 -3.13995 0.00000 -0.00004 0.00002 -0.00002 -3.13997 D25 0.00020 0.00000 -0.00005 -0.00002 -0.00007 0.00013 D26 -0.00284 -0.00000 0.00012 0.00002 0.00014 -0.00270 D27 3.13712 -0.00001 -0.00013 0.00012 -0.00001 3.13711 D28 3.14022 -0.00000 0.00013 0.00006 0.00019 3.14041 D29 -0.00300 -0.00001 -0.00012 0.00016 0.00004 -0.00296 D30 -3.13318 -0.00002 -0.00099 0.00027 -0.00071 -3.13390 D31 -0.00598 -0.00000 -0.00091 0.00041 -0.00050 -0.00649 D32 0.00695 -0.00002 -0.00099 0.00023 -0.00076 0.00618 D33 3.13414 -0.00000 -0.00092 0.00037 -0.00056 3.13359 D34 3.13467 -0.00002 -0.00013 0.00013 -0.00000 3.13466 D35 -0.00532 -0.00001 0.00011 0.00004 0.00015 -0.00517 D36 -3.09676 0.00001 -0.00016 0.00019 0.00003 -3.09673 D37 0.05991 -0.00001 -0.00023 0.00004 -0.00019 0.05972 D38 0.59070 0.00001 0.00031 0.00030 0.00061 0.59131 D39 -2.58902 0.00000 0.00024 0.00020 0.00044 -2.58859 D40 3.13044 -0.00000 -0.00003 -0.00008 -0.00011 3.13033 D41 0.02909 -0.00000 0.00003 -0.00010 -0.00006 0.02903 D42 0.02718 0.00000 0.00004 0.00002 0.00007 0.02724 D43 -3.07417 0.00000 0.00011 0.00000 0.00011 -3.07406 D44 3.14132 0.00000 0.00000 0.00008 0.00008 3.14140 D45 0.01417 0.00000 -0.00003 0.00010 0.00007 0.01424 D46 -0.03646 -0.00000 -0.00007 -0.00001 -0.00008 -0.03654 D47 3.11958 -0.00000 -0.00010 0.00001 -0.00009 3.11949 D48 -0.00178 -0.00000 0.00005 -0.00004 0.00001 -0.00177 D49 -3.12892 0.00000 -0.00000 -0.00000 -0.00000 -3.12892 D50 3.09963 -0.00000 -0.00002 -0.00002 -0.00004 3.09959 D51 -0.02751 -0.00000 -0.00007 0.00002 -0.00005 -0.02756 D52 -0.01449 -0.00000 -0.00011 0.00004 -0.00007 -0.01456 D53 3.13361 -0.00000 -0.00015 0.00001 -0.00014 3.13347 D54 3.11262 -0.00000 -0.00006 0.00001 -0.00006 3.11256 D55 -0.02246 -0.00000 -0.00010 -0.00003 -0.00013 -0.02260 D56 0.00512 0.00000 0.00009 -0.00004 0.00005 0.00517 D57 -3.12797 0.00000 0.00008 -0.00000 0.00008 -3.12789 D58 3.14016 0.00000 0.00013 0.00000 0.00013 3.14029 D59 0.00707 0.00000 0.00012 0.00004 0.00016 0.00722 D60 3.01096 -0.00001 -0.00141 -0.00036 -0.00177 3.00919 D61 -1.17621 -0.00001 -0.00142 -0.00035 -0.00177 -1.17798 D62 0.90845 -0.00001 -0.00142 -0.00035 -0.00177 0.90668 D63 -0.12388 -0.00001 -0.00145 -0.00039 -0.00185 -0.12573 D64 1.97214 -0.00001 -0.00146 -0.00039 -0.00185 1.97029 D65 -2.22639 -0.00001 -0.00146 -0.00039 -0.00185 -2.22824 D66 0.02062 0.00000 -0.00000 0.00002 0.00002 0.02064 D67 -3.13571 0.00000 0.00003 0.00000 0.00003 -3.13568 D68 -3.12946 0.00000 0.00001 -0.00002 -0.00000 -3.12947 D69 -0.00261 0.00000 0.00004 -0.00003 0.00001 -0.00260 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003565 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-9.989921D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100422 0.295952 -0.040930 2 8 0 0.055028 0.256040 1.374147 3 6 0 1.223683 0.052424 2.044141 4 6 0 2.470579 -0.124731 1.453092 5 6 0 3.619473 -0.329858 2.239265 6 6 0 3.517068 -0.356568 3.615518 7 6 0 2.264361 -0.177297 4.246074 8 6 0 1.105292 0.027498 3.458799 9 8 0 -0.112248 0.198933 3.990374 10 1 0 -0.003845 0.145261 4.981783 11 6 0 2.183829 -0.207651 5.693892 12 7 0 1.071312 -0.059342 6.335252 13 6 0 1.034563 -0.040517 7.742493 14 6 0 2.062368 0.495419 8.538465 15 6 0 1.951819 0.491866 9.925558 16 6 0 0.823574 -0.038373 10.568551 17 6 0 -0.203477 -0.551667 9.766223 18 6 0 -0.109837 -0.543965 8.376861 19 1 0 -0.914691 -0.939652 7.764287 20 1 0 -1.096076 -0.957589 10.236629 21 6 0 0.722758 -0.044496 12.075876 22 1 0 -0.268712 -0.367432 12.408550 23 1 0 1.459677 -0.723740 12.524007 24 1 0 0.908792 0.951585 12.495488 25 1 0 2.753521 0.922440 10.522100 26 1 0 2.930615 0.948511 8.068260 27 1 0 3.127330 -0.379188 6.228520 28 1 0 4.397147 -0.514228 4.234129 29 1 0 4.580832 -0.466132 1.753557 30 1 0 2.565269 -0.106557 0.373197 31 1 0 -0.926789 0.467964 -0.367407 32 1 0 0.737918 1.114201 -0.403226 33 1 0 0.460651 -0.652761 -0.462120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416367 0.000000 3 C 2.380870 1.362390 0.000000 4 C 2.833147 2.446652 1.391213 0.000000 5 C 4.239652 3.714427 2.433931 1.407161 0.000000 6 C 5.046669 4.169503 2.810003 2.413498 1.380317 7 C 4.825453 3.649233 2.446281 2.801078 2.426291 8 C 3.651018 2.345434 1.419822 2.431057 2.817103 9 O 4.038076 2.622192 2.365164 3.635045 4.155929 10 H 5.026054 3.609817 3.185150 4.318255 4.568980 11 C 6.122286 4.838078 3.782882 4.251292 3.743055 12 N 6.459455 5.073940 4.295270 5.079145 4.831503 13 C 7.846496 6.450059 5.702246 6.451805 6.086953 14 C 8.803126 7.444069 6.563221 7.124165 6.541069 15 C 10.138882 8.762423 7.927170 8.510698 7.907933 16 C 10.639351 9.231165 8.534277 9.263458 8.790848 17 C 9.848403 8.434818 7.876056 8.743054 8.445072 18 C 8.462202 7.050191 6.499022 7.400870 7.184962 19 H 7.967344 6.572969 6.186835 7.208004 7.173309 20 H 10.422629 9.018954 8.574280 9.516575 9.305283 21 C 12.137553 10.726751 10.044701 10.765911 10.258231 22 H 12.472605 11.056744 10.479718 11.295339 10.887321 23 H 12.679313 11.280620 10.511218 11.133099 10.516453 24 H 12.579550 11.175729 10.494679 11.204112 10.685504 25 H 10.909125 9.560910 8.658701 9.133648 8.421608 26 H 8.613640 7.318447 6.325077 6.717435 6.007157 27 H 6.994568 5.779921 4.617270 4.827088 4.019800 28 H 6.115093 5.256121 3.897180 3.405516 2.149012 29 H 4.886208 4.598737 3.409368 2.158703 1.085676 30 H 2.531598 2.726662 2.148763 1.084191 2.154859 31 H 1.091484 2.010444 3.257725 3.899694 5.300920 32 H 1.098723 2.088500 2.711631 2.825417 4.167903 33 H 1.098737 2.088618 2.713089 2.826069 4.168921 6 7 8 9 10 6 C 0.000000 7 C 1.413865 0.000000 8 C 2.447189 1.416045 0.000000 9 O 3.690669 2.419753 1.339540 0.000000 10 H 3.809900 2.406256 1.887732 0.998761 0.000000 11 C 2.473730 1.450374 2.492826 2.887777 2.327566 12 N 3.669744 2.408723 2.877965 2.639313 1.740605 13 C 4.826452 3.708915 4.284817 3.930764 2.955389 14 C 5.203599 4.349479 5.190179 5.049949 4.128176 15 C 6.556405 5.727303 6.538442 6.290675 5.327820 16 C 7.463298 6.486052 7.115636 6.648645 5.650692 17 C 7.191084 6.058252 6.467759 5.825131 4.839052 18 C 5.988317 4.778563 5.098082 4.448951 3.465952 19 H 6.098587 4.802643 4.853137 4.022773 3.122339 20 H 8.092060 6.912897 7.194123 6.428154 5.479294 21 C 8.915336 7.981226 8.625864 8.132148 7.133731 22 H 9.573383 8.548604 9.063217 8.438657 7.449153 23 H 9.150347 8.334884 9.103183 8.726119 7.731895 24 H 9.347097 8.435922 9.085940 8.599184 7.611756 25 H 7.065390 6.390399 7.308064 7.169347 6.237162 26 H 4.676972 4.039857 5.042539 5.142960 4.333891 27 H 2.642004 2.171536 3.453315 3.979747 3.410815 28 H 1.087232 2.159268 3.425042 4.571942 4.512498 29 H 2.147207 3.414982 3.902678 5.241246 5.640435 30 H 3.388373 3.885193 3.416202 4.510697 5.282312 31 H 6.024236 5.646593 4.354677 4.441409 5.437812 32 H 5.102660 5.061026 4.028786 4.567737 5.521537 33 H 5.104562 5.064240 4.031367 4.569279 5.521655 11 12 13 14 15 11 C 0.000000 12 N 1.292684 0.000000 13 C 2.354891 1.407846 0.000000 14 C 2.932687 2.478729 1.406123 0.000000 15 C 4.295364 3.737568 2.427049 1.391496 0.000000 16 C 5.063718 4.240593 2.833924 2.437374 1.402687 17 C 4.733017 3.693106 2.426829 2.781696 2.399927 18 C 3.545748 2.407932 1.401975 2.413485 2.778819 19 H 3.797787 2.600249 2.146744 3.394357 3.864870 20 H 5.653021 4.552490 3.406078 3.869208 3.389300 21 C 6.549127 5.751215 4.344589 3.820908 2.534195 22 H 7.150323 6.227000 4.855666 4.599566 3.440117 23 H 6.887758 6.236420 4.848752 4.211191 2.910642 24 H 7.016499 6.244749 4.857062 4.146909 2.811368 25 H 4.991317 4.617728 3.407098 2.143559 1.088109 26 H 2.744453 2.734244 2.163173 1.086388 2.148516 27 H 1.097928 2.083484 2.605088 2.689782 3.976009 28 H 2.669021 3.960154 4.882620 4.999788 6.275684 29 H 4.619380 5.785684 6.973128 7.300836 8.637769 30 H 5.335308 6.146563 7.526881 8.202858 9.590726 31 H 6.846294 7.013993 8.359182 9.394167 10.687941 32 H 6.404123 6.848024 8.232502 9.060402 10.418475 33 H 6.408116 6.850499 8.247417 9.213813 10.556401 16 17 18 19 20 16 C 0.000000 17 C 1.400726 0.000000 18 C 2.435238 1.392535 0.000000 19 H 3.420199 2.159654 1.086096 0.000000 20 H 2.154109 1.087561 2.145342 2.479052 0.000000 21 C 1.510706 2.539612 3.824316 4.698121 2.743123 22 H 2.164940 2.649546 4.038678 4.723760 2.397928 23 H 2.167525 3.225068 4.437850 5.323456 3.437827 24 H 2.168033 3.308443 4.498596 5.411666 3.573078 25 H 2.156390 3.389422 3.866680 4.952646 4.293647 26 H 3.415409 3.867318 3.401039 4.294641 4.954724 27 H 4.925374 4.862033 3.888672 4.360118 5.851209 28 H 7.288467 7.195221 6.121765 6.392075 8.148747 29 H 9.591875 9.332724 8.116439 8.158055 10.219165 30 H 10.343277 9.802704 8.450216 8.211722 10.555425 31 H 11.086718 10.210450 8.840454 8.252635 10.700769 32 H 11.032481 10.347899 8.975418 8.582406 10.993742 33 H 11.053727 10.250380 8.858041 8.345517 10.815709 21 22 23 24 25 21 C 0.000000 22 H 1.094519 0.000000 23 H 1.097836 1.768506 0.000000 24 H 1.096750 1.770276 1.763803 0.000000 25 H 2.733713 3.788979 2.896822 2.701506 0.000000 26 H 4.682060 5.550272 4.981342 4.867045 2.460360 27 H 6.331316 7.051667 6.521728 6.779953 4.502088 28 H 8.672645 9.413445 8.797426 9.086654 6.656132 29 H 11.027818 11.707121 11.216531 11.440405 9.063914 30 H 11.846999 12.367264 12.216604 12.280615 10.202671 31 H 12.562600 12.820142 13.164495 13.002204 11.503590 32 H 12.532788 12.936388 13.077167 12.900870 11.111353 33 H 12.555478 12.894477 13.024692 13.064240 11.331002 26 27 28 29 30 26 H 0.000000 27 H 2.277307 0.000000 28 H 4.357852 2.368177 0.000000 29 H 6.678316 4.705902 2.487829 0.000000 30 H 7.775644 5.888552 4.292874 2.469247 0.000000 31 H 9.288217 7.788440 7.105148 5.975359 3.615666 32 H 8.752225 7.205522 6.127544 4.681576 2.330728 33 H 9.023978 7.207682 6.129433 4.681874 2.329272 31 32 33 31 H 0.000000 32 H 1.786100 0.000000 33 H 1.786053 1.789553 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555540 -1.523100 -0.241103 2 8 0 4.139975 -1.483442 -0.214686 3 6 0 3.539061 -0.272809 -0.043293 4 6 0 4.201798 0.940399 0.112845 5 6 0 3.483726 2.138247 0.284988 6 6 0 2.103631 2.118408 0.299839 7 6 0 1.401132 0.901701 0.141309 8 6 0 2.119695 -0.306360 -0.030271 9 8 0 1.518023 -1.493678 -0.180718 10 1 0 0.534402 -1.325399 -0.139545 11 6 0 -0.049125 0.908023 0.158598 12 7 0 -0.754327 -0.167447 0.027872 13 6 0 -2.161031 -0.120933 -0.004537 14 6 0 -2.889497 0.940177 -0.570721 15 6 0 -4.280690 0.912339 -0.578954 16 6 0 -4.994509 -0.163645 -0.031002 17 6 0 -4.259452 -1.224883 0.512595 18 6 0 -2.866965 -1.214147 0.517070 19 1 0 -2.307020 -2.044978 0.936341 20 1 0 -4.785840 -2.078713 0.932927 21 6 0 -6.505158 -0.174569 -0.038106 22 1 0 -6.899220 -1.137098 0.302812 23 1 0 -6.914594 0.602591 0.620398 24 1 0 -6.904035 0.013876 -1.042221 25 1 0 -4.824509 1.738296 -1.032870 26 1 0 -2.364341 1.768667 -1.037683 27 1 0 -0.528056 1.885200 0.304182 28 1 0 1.537212 3.036972 0.432066 29 1 0 4.024653 3.071843 0.405364 30 1 0 5.285536 0.970336 0.103665 31 1 0 5.821713 -2.571462 -0.387477 32 1 0 5.962481 -0.926603 -1.069222 33 1 0 5.988984 -1.167527 0.703840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493118 0.1574723 0.1431578 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2807694695 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000001 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) = -785.818085041 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000141 -0.000003319 0.000000588 2 8 0.000000656 0.000005284 -0.000000672 3 6 -0.000000403 -0.000001418 -0.000003289 4 6 -0.000002491 0.000000839 0.000000385 5 6 0.000001106 0.000001251 0.000001290 6 6 -0.000000539 -0.000000816 -0.000000582 7 6 0.000004820 -0.000001393 -0.000000693 8 6 -0.000014707 0.000002510 0.000010432 9 8 0.000000882 0.000000796 -0.000015541 10 1 0.000008058 -0.000002950 -0.000005492 11 6 -0.000009539 0.000005049 0.000007406 12 7 0.000000701 -0.000002797 0.000009658 13 6 0.000010622 -0.000004063 -0.000001330 14 6 -0.000002129 -0.000001666 -0.000003135 15 6 -0.000003744 0.000008690 0.000000921 16 6 0.000004259 0.000006502 0.000003585 17 6 0.000002941 -0.000015735 -0.000009617 18 6 -0.000005010 -0.000000533 0.000008808 19 1 -0.000004076 -0.000001635 -0.000001582 20 1 -0.000004906 -0.000000951 -0.000000710 21 6 -0.000003226 0.000010387 -0.000001843 22 1 -0.000002559 0.000003833 0.000001428 23 1 -0.000005895 -0.000012169 0.000000308 24 1 0.000011024 -0.000004502 -0.000001410 25 1 0.000003471 0.000004028 0.000000453 26 1 0.000007947 0.000002844 -0.000004858 27 1 0.000003598 0.000002077 0.000005674 28 1 -0.000000035 -0.000000839 0.000000511 29 1 -0.000000298 -0.000001698 -0.000000379 30 1 -0.000000435 0.000000085 -0.000000344 31 1 -0.000000329 0.000000419 0.000000228 32 1 0.000000018 0.000001338 -0.000000711 33 1 0.000000359 0.000000553 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015735 RMS 0.000005031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028783 RMS 0.000005956 Search for a local minimum. Step number 14 out of a maximum of 167 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 2 3 4 6 8 5 9 10 11 12 13 14 DE= -1.31D-07 DEPred=-9.99D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.74D-03 DXMaxT set to 1.12D-01 ITU= 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00654 0.01445 0.01472 0.01564 Eigenvalues --- 0.01751 0.01925 0.01946 0.01968 0.01993 Eigenvalues --- 0.02027 0.02043 0.02054 0.02084 0.02094 Eigenvalues --- 0.02100 0.02113 0.02127 0.02131 0.02145 Eigenvalues --- 0.02154 0.02180 0.02224 0.02321 0.03342 Eigenvalues --- 0.06998 0.07088 0.07453 0.10030 0.10649 Eigenvalues --- 0.15940 0.15993 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16166 0.16442 0.20867 Eigenvalues --- 0.21908 0.22105 0.22971 0.23431 0.24075 Eigenvalues --- 0.24565 0.24931 0.24941 0.24999 0.25030 Eigenvalues --- 0.25198 0.31322 0.31355 0.33221 0.33608 Eigenvalues --- 0.33770 0.33796 0.33997 0.34263 0.34381 Eigenvalues --- 0.34618 0.34689 0.34885 0.35078 0.35144 Eigenvalues --- 0.35282 0.35429 0.35492 0.36154 0.40175 Eigenvalues --- 0.40494 0.41050 0.41530 0.42590 0.43025 Eigenvalues --- 0.43724 0.44375 0.45103 0.46125 0.46988 Eigenvalues --- 0.47607 0.48158 0.48749 0.49773 0.52374 Eigenvalues --- 0.63995 0.70248 0.86355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-4.16912345D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00232989 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67655 -0.00000 0.00000 -0.00000 -0.00000 2.67654 R2 2.06261 0.00000 -0.00000 0.00000 0.00000 2.06261 R3 2.07629 0.00000 -0.00000 0.00000 -0.00000 2.07628 R4 2.07631 -0.00000 0.00000 -0.00000 0.00000 2.07631 R5 2.57454 -0.00000 0.00002 0.00000 0.00002 2.57456 R6 2.62901 -0.00000 -0.00000 -0.00001 -0.00001 2.62900 R7 2.68307 0.00000 -0.00000 0.00001 0.00001 2.68308 R8 2.65915 -0.00000 0.00001 0.00000 0.00001 2.65916 R9 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R10 2.60842 -0.00000 0.00000 -0.00001 -0.00001 2.60841 R11 2.05163 0.00000 -0.00000 -0.00000 -0.00000 2.05163 R12 2.67182 0.00000 0.00000 0.00001 0.00001 2.67183 R13 2.05457 0.00000 -0.00000 0.00000 -0.00000 2.05457 R14 2.67594 0.00001 -0.00004 0.00005 0.00001 2.67595 R15 2.74081 0.00001 -0.00003 -0.00005 -0.00007 2.74073 R16 2.53136 -0.00002 -0.00009 0.00002 -0.00007 2.53130 R17 1.88738 -0.00000 0.00005 0.00008 0.00013 1.88752 R18 2.44282 -0.00001 0.00003 -0.00001 0.00002 2.44284 R19 2.07478 0.00001 -0.00002 0.00000 -0.00002 2.07476 R20 2.66044 -0.00001 -0.00006 -0.00006 -0.00011 2.66033 R21 2.65719 -0.00000 0.00002 0.00001 0.00003 2.65722 R22 2.64935 0.00001 -0.00005 -0.00000 -0.00005 2.64930 R23 2.62955 0.00000 -0.00002 -0.00001 -0.00004 2.62951 R24 2.05298 0.00001 -0.00004 0.00001 -0.00003 2.05295 R25 2.65069 0.00001 -0.00002 0.00001 -0.00002 2.65068 R26 2.05623 0.00000 -0.00001 -0.00000 -0.00002 2.05621 R27 2.64699 0.00001 -0.00003 -0.00000 -0.00004 2.64695 R28 2.85482 -0.00000 -0.00001 -0.00001 -0.00002 2.85480 R29 2.63151 -0.00001 0.00002 -0.00001 0.00001 2.63152 R30 2.05519 0.00000 -0.00001 0.00000 -0.00001 2.05518 R31 2.05242 0.00000 -0.00001 0.00000 -0.00001 2.05242 R32 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 R33 2.07461 0.00000 0.00000 0.00002 0.00003 2.07463 R34 2.07256 -0.00000 -0.00001 -0.00003 -0.00004 2.07252 A1 1.84743 -0.00000 0.00000 0.00000 0.00000 1.84743 A2 1.94875 0.00000 -0.00000 0.00000 -0.00000 1.94875 A3 1.94891 -0.00000 0.00001 -0.00000 0.00001 1.94892 A4 1.90716 -0.00000 0.00001 -0.00000 0.00001 1.90717 A5 1.90706 0.00000 -0.00002 0.00000 -0.00002 1.90705 A6 1.90330 0.00000 -0.00000 -0.00000 -0.00000 1.90329 A7 2.05788 -0.00000 0.00001 -0.00002 -0.00000 2.05787 A8 2.18820 -0.00000 0.00001 -0.00001 0.00000 2.18820 A9 2.00544 0.00000 0.00001 -0.00002 -0.00001 2.00543 A10 2.08955 0.00000 -0.00002 0.00003 0.00001 2.08956 A11 2.10944 0.00000 -0.00000 0.00000 -0.00000 2.10944 A12 2.09359 -0.00000 0.00001 0.00000 0.00001 2.09360 A13 2.08015 0.00000 -0.00000 -0.00000 -0.00001 2.08015 A14 2.09358 0.00000 0.00001 -0.00000 0.00000 2.09359 A15 2.08440 -0.00000 -0.00001 0.00000 -0.00001 2.08440 A16 2.10520 -0.00000 -0.00000 0.00000 0.00000 2.10520 A17 2.10360 0.00000 -0.00001 0.00001 -0.00000 2.10359 A18 2.10605 -0.00000 0.00001 -0.00000 0.00000 2.10605 A19 2.07354 -0.00000 0.00000 -0.00000 0.00000 2.07354 A20 2.08934 -0.00001 -0.00001 0.00001 0.00000 2.08934 A21 2.08488 -0.00002 0.00007 -0.00003 0.00004 2.08492 A22 2.10897 0.00002 -0.00006 0.00001 -0.00005 2.10892 A23 2.08086 -0.00000 0.00004 -0.00005 -0.00001 2.08085 A24 2.05888 -0.00001 0.00011 -0.00003 0.00007 2.05895 A25 2.14344 0.00001 -0.00015 0.00008 -0.00006 2.14338 A26 1.86333 -0.00002 -0.00049 0.00031 -0.00018 1.86315 A27 2.14201 0.00002 0.00003 -0.00008 -0.00005 2.14196 A28 2.02822 -0.00001 0.00005 0.00003 0.00007 2.02830 A29 2.11286 -0.00002 -0.00007 0.00005 -0.00002 2.11284 A30 2.11757 -0.00003 -0.00000 0.00006 0.00006 2.11763 A31 2.15538 -0.00001 -0.00004 0.00005 0.00001 2.15539 A32 2.05872 0.00000 0.00007 -0.00003 0.00004 2.05876 A33 2.06847 0.00001 -0.00005 -0.00001 -0.00006 2.06841 A34 2.10046 -0.00000 0.00004 0.00000 0.00004 2.10049 A35 2.09224 0.00000 -0.00007 0.00002 -0.00005 2.09219 A36 2.08979 0.00000 0.00003 -0.00002 0.00001 2.08980 A37 2.11978 -0.00000 -0.00000 0.00001 0.00001 2.11978 A38 2.07940 -0.00000 0.00004 0.00000 0.00004 2.07944 A39 2.08392 0.00000 -0.00004 -0.00001 -0.00005 2.08387 A40 2.05525 0.00000 -0.00003 -0.00001 -0.00004 2.05521 A41 2.10899 0.00000 0.00004 0.00002 0.00006 2.10905 A42 2.11893 -0.00000 -0.00001 -0.00001 -0.00002 2.11891 A43 2.11783 -0.00000 0.00003 -0.00000 0.00003 2.11786 A44 2.08381 0.00000 -0.00002 0.00002 -0.00000 2.08381 A45 2.08151 -0.00000 -0.00001 -0.00001 -0.00002 2.08149 A46 2.10404 -0.00000 0.00000 0.00002 0.00002 2.10406 A47 2.07205 0.00000 0.00002 -0.00000 0.00002 2.07207 A48 2.10701 0.00000 -0.00003 -0.00001 -0.00004 2.10697 A49 1.94434 0.00000 -0.00000 0.00002 0.00001 1.94435 A50 1.94442 -0.00000 -0.00001 -0.00004 -0.00005 1.94438 A51 1.94630 -0.00000 0.00001 0.00002 0.00003 1.94633 A52 1.87699 -0.00000 -0.00000 -0.00007 -0.00007 1.87692 A53 1.88108 0.00000 -0.00000 0.00006 0.00006 1.88114 A54 1.86700 0.00000 0.00000 0.00001 0.00002 1.86701 D1 -3.13995 -0.00000 -0.00040 -0.00029 -0.00069 -3.14064 D2 -1.06635 -0.00000 -0.00038 -0.00029 -0.00068 -1.06703 D3 1.06967 -0.00000 -0.00038 -0.00030 -0.00068 1.06899 D4 -0.00282 0.00000 0.00022 0.00028 0.00050 -0.00233 D5 3.13880 0.00000 0.00013 0.00021 0.00034 3.13914 D6 -3.14074 -0.00000 0.00019 -0.00001 0.00018 -3.14057 D7 -0.00016 -0.00000 0.00017 0.00002 0.00019 0.00003 D8 0.00082 -0.00000 0.00028 0.00006 0.00034 0.00116 D9 3.14141 -0.00000 0.00026 0.00009 0.00035 -3.14143 D10 -3.14086 0.00000 -0.00033 -0.00003 -0.00036 -3.14121 D11 0.00243 0.00000 -0.00004 -0.00009 -0.00013 0.00230 D12 0.00077 0.00000 -0.00041 -0.00009 -0.00050 0.00026 D13 -3.13913 0.00000 -0.00012 -0.00016 -0.00028 -3.13941 D14 -0.00044 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D15 3.14093 -0.00000 0.00011 0.00003 0.00014 3.14107 D16 -3.14104 -0.00000 0.00002 -0.00004 -0.00002 -3.14106 D17 0.00034 -0.00000 0.00012 0.00001 0.00013 0.00047 D18 -0.00153 0.00000 -0.00014 -0.00000 -0.00014 -0.00168 D19 3.14157 0.00000 -0.00010 -0.00004 -0.00014 3.14144 D20 3.14028 0.00000 -0.00024 -0.00005 -0.00029 3.13998 D21 0.00020 0.00000 -0.00020 -0.00009 -0.00029 -0.00009 D22 0.00311 0.00000 -0.00001 -0.00003 -0.00003 0.00308 D23 -3.13998 0.00000 -0.00011 -0.00005 -0.00015 -3.14013 D24 -3.13997 0.00000 -0.00004 0.00001 -0.00003 -3.14000 D25 0.00013 0.00000 -0.00015 -0.00001 -0.00016 -0.00003 D26 -0.00270 -0.00000 0.00028 0.00007 0.00035 -0.00235 D27 3.13711 -0.00000 -0.00003 0.00014 0.00011 3.13722 D28 3.14041 -0.00000 0.00038 0.00009 0.00048 3.14089 D29 -0.00296 -0.00000 0.00007 0.00016 0.00024 -0.00273 D30 -3.13390 0.00000 -0.00143 0.00013 -0.00129 -3.13519 D31 -0.00649 0.00000 -0.00101 -0.00025 -0.00126 -0.00774 D32 0.00618 0.00000 -0.00153 0.00011 -0.00142 0.00477 D33 3.13359 0.00000 -0.00111 -0.00027 -0.00138 3.13221 D34 3.13466 -0.00000 -0.00001 0.00020 0.00019 3.13486 D35 -0.00517 -0.00000 0.00030 0.00013 0.00043 -0.00474 D36 -3.09673 0.00000 0.00006 -0.00006 -0.00000 -3.09673 D37 0.05972 0.00000 -0.00038 0.00034 -0.00004 0.05968 D38 0.59131 -0.00000 0.00122 -0.00029 0.00093 0.59223 D39 -2.58859 -0.00000 0.00087 -0.00022 0.00065 -2.58794 D40 3.13033 -0.00000 -0.00021 0.00004 -0.00017 3.13016 D41 0.02903 -0.00000 -0.00013 0.00009 -0.00003 0.02899 D42 0.02724 0.00000 0.00013 -0.00003 0.00010 0.02734 D43 -3.07406 0.00000 0.00022 0.00003 0.00024 -3.07382 D44 3.14140 0.00000 0.00017 -0.00004 0.00013 3.14153 D45 0.01424 0.00000 0.00014 -0.00008 0.00006 0.01430 D46 -0.03654 -0.00000 -0.00016 0.00002 -0.00013 -0.03667 D47 3.11949 -0.00000 -0.00019 -0.00001 -0.00020 3.11929 D48 -0.00177 0.00000 0.00001 0.00004 0.00005 -0.00171 D49 -3.12892 0.00000 -0.00001 0.00008 0.00008 -3.12885 D50 3.09959 0.00000 -0.00007 -0.00001 -0.00009 3.09951 D51 -0.02756 0.00000 -0.00010 0.00003 -0.00007 -0.02763 D52 -0.01456 -0.00000 -0.00013 -0.00004 -0.00018 -0.01473 D53 3.13347 -0.00000 -0.00029 -0.00025 -0.00054 3.13293 D54 3.11256 -0.00000 -0.00011 -0.00009 -0.00020 3.11236 D55 -0.02260 -0.00000 -0.00026 -0.00030 -0.00056 -0.02316 D56 0.00517 -0.00000 0.00011 0.00004 0.00014 0.00532 D57 -3.12789 0.00000 0.00016 0.00007 0.00023 -3.12766 D58 3.14029 0.00000 0.00026 0.00025 0.00051 3.14080 D59 0.00722 0.00000 0.00031 0.00029 0.00060 0.00782 D60 3.00919 -0.00001 -0.00353 -0.00406 -0.00759 3.00160 D61 -1.17798 -0.00001 -0.00354 -0.00416 -0.00770 -1.18568 D62 0.90668 -0.00001 -0.00354 -0.00416 -0.00769 0.89898 D63 -0.12573 -0.00001 -0.00369 -0.00428 -0.00797 -0.13370 D64 1.97029 -0.00001 -0.00370 -0.00438 -0.00808 1.96221 D65 -2.22824 -0.00001 -0.00369 -0.00438 -0.00807 -2.23631 D66 0.02064 0.00000 0.00004 -0.00003 0.00001 0.02065 D67 -3.13568 0.00000 0.00007 0.00001 0.00008 -3.13560 D68 -3.12947 -0.00000 -0.00001 -0.00006 -0.00007 -3.12954 D69 -0.00260 -0.00000 0.00002 -0.00003 -0.00001 -0.00261 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014865 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-2.084596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100024 0.294500 -0.040808 2 8 0 0.054838 0.255231 1.374292 3 6 0 1.223671 0.052354 2.044222 4 6 0 2.470631 -0.124062 1.453103 5 6 0 3.619670 -0.328668 2.239210 6 6 0 3.517342 -0.355583 3.615461 7 6 0 2.264589 -0.176872 4.246095 8 6 0 1.105404 0.027607 3.458897 9 8 0 -0.112092 0.198623 3.990620 10 1 0 -0.003303 0.145295 4.982075 11 6 0 2.184042 -0.207610 5.693865 12 7 0 1.071632 -0.058417 6.335230 13 6 0 1.034760 -0.039989 7.742413 14 6 0 2.062519 0.495675 8.538654 15 6 0 1.951783 0.491937 9.925712 16 6 0 0.823413 -0.038283 10.568483 17 6 0 -0.203634 -0.551156 9.765917 18 6 0 -0.109821 -0.543231 8.376563 19 1 0 -0.914752 -0.938545 7.763856 20 1 0 -1.096435 -0.956865 10.236113 21 6 0 0.722631 -0.045272 12.075797 22 1 0 -0.271346 -0.360719 12.408192 23 1 0 1.454125 -0.730926 12.523087 24 1 0 0.916658 0.948789 12.496525 25 1 0 2.753406 0.922358 10.522454 26 1 0 2.930816 0.948817 8.068625 27 1 0 3.127338 -0.380195 6.228497 28 1 0 4.397508 -0.512972 4.234013 29 1 0 4.581100 -0.464239 1.753446 30 1 0 2.565278 -0.105699 0.373208 31 1 0 -0.927406 0.465266 -0.367250 32 1 0 0.736623 1.113239 -0.403572 33 1 0 0.461194 -0.654038 -0.461591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416366 0.000000 3 C 2.380875 1.362401 0.000000 4 C 2.833150 2.446657 1.391205 0.000000 5 C 4.239662 3.714438 2.433929 1.407168 0.000000 6 C 5.046679 4.169516 2.810005 2.413503 1.380312 7 C 4.825461 3.649242 2.446283 2.801080 2.426288 8 C 3.651021 2.345438 1.419826 2.431061 2.817109 9 O 4.038142 2.622258 2.365190 3.635048 4.155902 10 H 5.026161 3.609926 3.185136 4.318165 4.568795 11 C 6.122231 4.838020 3.782828 4.251256 3.743036 12 N 6.459290 5.073771 4.295130 5.079042 4.831450 13 C 7.846282 6.449834 5.702070 6.451683 6.086899 14 C 8.803353 7.444238 6.563372 7.124301 6.541196 15 C 10.139009 8.762488 7.927248 8.510802 7.908068 16 C 10.639130 9.230926 8.534135 9.263414 8.790914 17 C 9.847801 8.434241 7.875659 8.742824 8.445026 18 C 8.461558 7.049571 6.498575 7.400591 7.184862 19 H 7.966364 6.572042 6.186191 7.207621 7.173189 20 H 10.421734 9.018119 8.573710 9.516238 9.305199 21 C 12.137347 10.726530 10.044555 10.765841 10.258245 22 H 12.471761 11.055891 10.479389 11.295504 10.888031 23 H 12.678192 11.279456 10.510626 11.133109 10.517106 24 H 12.580926 11.177111 10.495165 11.203705 10.684132 25 H 10.909498 9.561182 8.658951 9.133898 8.421853 26 H 8.614199 7.318907 6.325459 6.717736 6.007376 27 H 6.994571 5.779907 4.617273 4.827138 4.019882 28 H 6.115103 5.256132 3.897181 3.405521 2.149009 29 H 4.886213 4.598743 3.409361 2.158705 1.085676 30 H 2.531610 2.726674 2.148761 1.084190 2.154860 31 H 1.091484 2.010445 3.257733 3.899698 5.300931 32 H 1.098722 2.088495 2.711897 2.825763 4.168375 33 H 1.098739 2.088627 2.712832 2.825732 4.168473 6 7 8 9 10 6 C 0.000000 7 C 1.413869 0.000000 8 C 2.447200 1.416052 0.000000 9 O 3.690620 2.419685 1.339504 0.000000 10 H 3.809653 2.405991 1.887632 0.998831 0.000000 11 C 2.473732 1.450334 2.492763 2.887612 2.327158 12 N 3.669734 2.408664 2.877817 2.639028 1.740118 13 C 4.826442 3.708835 4.284632 3.930415 2.954889 14 C 5.203747 4.349622 5.190288 5.049930 4.127910 15 C 6.556564 5.727407 6.538475 6.290543 5.327482 16 C 7.463407 6.486045 7.115481 6.648277 5.650231 17 C 7.191107 6.058106 6.467383 5.824483 4.838421 18 C 5.988290 4.778369 5.097653 4.448242 3.465251 19 H 6.098564 4.802395 4.852541 4.021782 3.121499 20 H 8.092065 6.912683 7.193604 6.427307 5.478559 21 C 8.915379 7.981177 8.625705 8.131810 7.133315 22 H 9.574252 8.548952 9.062898 8.437639 7.448161 23 H 9.151150 8.335012 9.102556 8.724683 7.730376 24 H 9.345493 8.435260 9.086414 8.600668 7.613073 25 H 7.065642 6.390613 7.308237 7.169361 6.236912 26 H 4.677194 4.040145 5.042851 5.143171 4.333762 27 H 2.642095 2.171542 3.453289 3.979577 3.410370 28 H 1.087231 2.159272 3.425052 4.571882 4.512212 29 H 2.147204 3.414982 3.902683 5.241219 5.640242 30 H 3.388372 3.885194 3.416208 4.510719 5.282259 31 H 6.024248 5.646603 4.354683 4.441493 5.437980 32 H 5.103181 5.061469 4.029052 4.567906 5.521739 33 H 5.104064 5.063816 4.031113 4.569230 5.521612 11 12 13 14 15 11 C 0.000000 12 N 1.292696 0.000000 13 C 2.354887 1.407787 0.000000 14 C 2.932951 2.478699 1.406138 0.000000 15 C 4.295560 3.737527 2.427070 1.391476 0.000000 16 C 5.063782 4.240572 2.833962 2.437355 1.402679 17 C 4.732930 3.693062 2.426825 2.781633 2.399876 18 C 3.545606 2.407887 1.401951 2.413433 2.778785 19 H 3.797585 2.600254 2.146733 3.394325 3.864831 20 H 5.652869 4.552429 3.406052 3.869138 3.389249 21 C 6.549132 5.751181 4.344614 3.820904 2.534221 22 H 7.150843 6.227025 4.855746 4.599311 3.439772 23 H 6.888027 6.236036 4.848516 4.213122 2.913660 24 H 7.015675 6.245000 4.857284 4.145244 2.808786 25 H 4.991621 4.617698 3.407123 2.143560 1.088101 26 H 2.744901 2.734180 2.163141 1.086372 2.148491 27 H 1.097918 2.083473 2.605104 2.690318 3.976423 28 H 2.669054 3.960200 4.882690 4.999948 6.275894 29 H 4.619377 5.785654 6.973108 7.300940 8.637910 30 H 5.335271 6.146456 7.526751 8.202982 9.590822 31 H 6.846239 7.013818 8.358948 9.394451 10.688101 32 H 6.404561 6.848099 8.232612 9.061059 10.419056 33 H 6.407585 6.850122 8.246922 9.213604 10.556096 16 17 18 19 20 16 C 0.000000 17 C 1.400706 0.000000 18 C 2.435243 1.392540 0.000000 19 H 3.420179 2.159631 1.086093 0.000000 20 H 2.154084 1.087555 2.145326 2.478992 0.000000 21 C 1.510696 2.539573 3.824300 4.698063 2.743071 22 H 2.164946 2.649994 4.038989 4.724162 2.398768 23 H 2.167493 3.222184 4.435630 5.320241 3.433169 24 H 2.168029 3.310757 4.500429 5.414263 3.576803 25 H 2.156345 3.389349 3.866636 4.952597 4.293570 26 H 3.415378 3.867234 3.400957 4.294580 4.954632 27 H 4.925490 4.861887 3.888440 4.359768 5.850965 28 H 7.288690 7.195410 6.121900 6.392262 8.148967 29 H 9.592003 9.332787 8.116444 8.158087 10.219233 30 H 10.343223 9.802463 8.449928 8.211329 10.555071 31 H 11.086442 10.209703 8.839671 8.251408 10.699642 32 H 11.032658 10.347599 8.975029 8.581593 10.993104 33 H 11.053185 10.249610 8.857274 8.344588 10.814749 21 22 23 24 25 21 C 0.000000 22 H 1.094524 0.000000 23 H 1.097849 1.768475 0.000000 24 H 1.096730 1.770302 1.763808 0.000000 25 H 2.733721 3.788327 2.902415 2.696534 0.000000 26 H 4.682064 5.549826 4.984414 4.864476 2.460377 27 H 6.331327 7.052663 6.522616 6.778014 4.502726 28 H 8.672776 9.414806 8.798850 9.084171 6.656406 29 H 11.027884 11.708140 11.217587 11.438466 9.064139 30 H 11.846923 12.367389 12.216592 12.280256 10.202916 31 H 12.562352 12.818915 13.162954 13.004271 11.504042 32 H 12.533036 12.935604 13.077243 12.902401 11.112241 33 H 12.554881 12.893951 13.022814 13.064810 11.330866 26 27 28 29 30 26 H 0.000000 27 H 2.278369 0.000000 28 H 4.358011 2.368318 0.000000 29 H 6.678446 4.706014 2.487829 0.000000 30 H 7.775928 5.888605 4.292872 2.469239 0.000000 31 H 9.288901 7.788429 7.105159 5.975363 3.615677 32 H 8.753265 7.206261 6.128119 4.682004 2.330918 33 H 9.024010 7.206982 6.128880 4.681457 2.329106 31 32 33 31 H 0.000000 32 H 1.786108 0.000000 33 H 1.786043 1.789551 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555378 -1.523416 -0.240215 2 8 0 4.139808 -1.483570 -0.214397 3 6 0 3.538984 -0.272839 -0.043294 4 6 0 4.201807 0.940353 0.112527 5 6 0 3.483820 2.138271 0.284598 6 6 0 2.103732 2.118510 0.299678 7 6 0 1.401140 0.901833 0.141284 8 6 0 2.119609 -0.306272 -0.030433 9 8 0 1.517783 -1.493471 -0.180878 10 1 0 0.534143 -1.324824 -0.139974 11 6 0 -0.049073 0.908143 0.158994 12 7 0 -0.754271 -0.167189 0.027011 13 6 0 -2.160929 -0.120779 -0.004949 14 6 0 -2.889680 0.940514 -0.570460 15 6 0 -4.280851 0.912498 -0.578482 16 6 0 -4.994446 -0.163821 -0.030915 17 6 0 -4.259136 -1.225278 0.511861 18 6 0 -2.866645 -1.214378 0.516081 19 1 0 -2.306560 -2.045454 0.934667 20 1 0 -4.785317 -2.079476 0.931689 21 6 0 -6.505090 -0.174687 -0.037123 22 1 0 -6.898949 -1.140021 0.296026 23 1 0 -6.914049 0.596912 0.628205 24 1 0 -6.904644 0.022210 -1.039323 25 1 0 -4.824886 1.738556 -1.031933 26 1 0 -2.364706 1.769230 -1.037189 27 1 0 -0.528024 1.885087 0.305996 28 1 0 1.537384 3.037106 0.431979 29 1 0 4.024819 3.071873 0.404595 30 1 0 5.285544 0.970245 0.103144 31 1 0 5.821486 -2.571915 -0.385725 32 1 0 5.962719 -0.927554 -1.068594 33 1 0 5.988496 -1.167228 0.704647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492925 0.1574803 0.1431600 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2926281825 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000076 -0.000004 0.000001 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) = -785.818085385 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000277 -0.000004852 -0.000000269 2 8 0.000005929 0.000001450 0.000002752 3 6 -0.000008952 0.000013941 -0.000006781 4 6 0.000000536 -0.000003127 0.000002663 5 6 0.000002743 0.000013294 -0.000000639 6 6 -0.000003188 -0.000013610 0.000001826 7 6 0.000013090 -0.000007496 -0.000023173 8 6 -0.000000706 -0.000011345 -0.000002945 9 8 -0.000000037 -0.000000144 0.000009096 10 1 -0.000020950 0.000011683 -0.000024410 11 6 -0.000012685 0.000031667 0.000030642 12 7 0.000012352 -0.000036569 -0.000018159 13 6 0.000023513 0.000016835 0.000039711 14 6 -0.000001793 -0.000009671 -0.000041972 15 6 -0.000007814 0.000004056 0.000026622 16 6 0.000018726 0.000018171 0.000003721 17 6 -0.000015067 -0.000023090 -0.000025982 18 6 -0.000027109 -0.000015259 0.000031110 19 1 -0.000006553 -0.000002532 -0.000003849 20 1 -0.000009337 -0.000004838 0.000000756 21 6 -0.000009400 0.000028292 -0.000000102 22 1 -0.000000745 -0.000002285 0.000002944 23 1 -0.000005018 -0.000020051 0.000004898 24 1 0.000013202 -0.000010090 -0.000006406 25 1 0.000009193 0.000007391 -0.000002140 26 1 0.000019632 0.000005018 -0.000011874 27 1 0.000011490 0.000016768 0.000011193 28 1 0.000001121 0.000000457 0.000000940 29 1 -0.000001014 -0.000008655 -0.000000246 30 1 -0.000001590 -0.000002819 -0.000001110 31 1 0.000000123 0.000004413 0.000000488 32 1 0.000001054 0.000001843 -0.000002058 33 1 -0.000000471 0.000001154 0.000002751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041972 RMS 0.000013926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058453 RMS 0.000015192 Search for a local minimum. Step number 15 out of a maximum of 167 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 2 3 4 6 8 5 9 10 11 12 13 14 15 DE= -3.44D-07 DEPred=-2.08D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.96D-02 DXMaxT set to 1.12D-01 ITU= 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00655 0.01449 0.01473 0.01738 Eigenvalues --- 0.01838 0.01935 0.01955 0.01970 0.01993 Eigenvalues --- 0.02040 0.02047 0.02069 0.02086 0.02094 Eigenvalues --- 0.02104 0.02117 0.02128 0.02135 0.02148 Eigenvalues --- 0.02154 0.02181 0.02256 0.02488 0.03322 Eigenvalues --- 0.07000 0.07087 0.07490 0.10030 0.10650 Eigenvalues --- 0.15939 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16036 0.16180 0.16465 0.20978 Eigenvalues --- 0.21912 0.22107 0.22978 0.23432 0.24092 Eigenvalues --- 0.24718 0.24926 0.24948 0.25000 0.25028 Eigenvalues --- 0.25311 0.31323 0.32764 0.33242 0.33628 Eigenvalues --- 0.33770 0.33797 0.34017 0.34263 0.34498 Eigenvalues --- 0.34618 0.34695 0.34889 0.35078 0.35274 Eigenvalues --- 0.35348 0.35492 0.35897 0.37373 0.40346 Eigenvalues --- 0.40510 0.41198 0.41806 0.42671 0.43024 Eigenvalues --- 0.43774 0.44533 0.45308 0.46134 0.47156 Eigenvalues --- 0.47829 0.48160 0.48872 0.52359 0.55998 Eigenvalues --- 0.64868 0.73905 0.90601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.14953518D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00775819 RMS(Int)= 0.00009428 Iteration 2 RMS(Cart)= 0.00009776 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67654 -0.00000 -0.00000 -0.00000 -0.00001 2.67654 R2 2.06261 0.00000 0.00000 -0.00000 -0.00000 2.06260 R3 2.07628 0.00000 -0.00000 -0.00000 -0.00000 2.07628 R4 2.07631 -0.00000 0.00001 -0.00001 -0.00000 2.07631 R5 2.57456 -0.00001 0.00004 0.00001 0.00005 2.57462 R6 2.62900 -0.00000 -0.00003 -0.00002 -0.00004 2.62895 R7 2.68308 0.00000 0.00002 0.00001 0.00002 2.68311 R8 2.65916 -0.00001 0.00003 0.00000 0.00003 2.65919 R9 2.04882 0.00000 -0.00000 -0.00000 -0.00001 2.04882 R10 2.60841 -0.00000 -0.00002 -0.00001 -0.00003 2.60838 R11 2.05163 0.00000 -0.00000 -0.00000 -0.00001 2.05163 R12 2.67183 0.00000 0.00002 0.00001 0.00003 2.67185 R13 2.05457 0.00000 -0.00000 -0.00000 -0.00001 2.05456 R14 2.67595 0.00004 0.00002 0.00003 0.00006 2.67601 R15 2.74073 0.00004 -0.00015 -0.00002 -0.00017 2.74057 R16 2.53130 0.00001 -0.00013 -0.00003 -0.00017 2.53113 R17 1.88752 -0.00003 0.00027 0.00008 0.00035 1.88786 R18 2.44284 -0.00002 0.00004 0.00005 0.00009 2.44293 R19 2.07476 0.00001 -0.00004 -0.00005 -0.00009 2.07468 R20 2.66033 0.00002 -0.00022 -0.00001 -0.00023 2.66010 R21 2.65722 -0.00002 0.00005 -0.00003 0.00002 2.65724 R22 2.64930 0.00004 -0.00009 0.00001 -0.00008 2.64922 R23 2.62951 0.00002 -0.00007 0.00001 -0.00007 2.62944 R24 2.05295 0.00002 -0.00006 -0.00009 -0.00015 2.05280 R25 2.65068 0.00001 -0.00003 -0.00006 -0.00009 2.65058 R26 2.05621 0.00001 -0.00003 -0.00006 -0.00009 2.05612 R27 2.64695 0.00004 -0.00008 -0.00005 -0.00013 2.64682 R28 2.85480 0.00000 -0.00004 -0.00001 -0.00005 2.85475 R29 2.63152 -0.00002 0.00002 0.00000 0.00002 2.63154 R30 2.05518 0.00001 -0.00002 -0.00004 -0.00006 2.05512 R31 2.05242 0.00001 -0.00001 -0.00004 -0.00005 2.05236 R32 2.06835 0.00000 0.00002 0.00001 0.00003 2.06838 R33 2.07463 0.00001 0.00005 0.00009 0.00014 2.07477 R34 2.07252 -0.00001 -0.00008 -0.00012 -0.00019 2.07233 A1 1.84743 -0.00000 0.00000 0.00001 0.00001 1.84745 A2 1.94875 0.00000 -0.00001 -0.00000 -0.00001 1.94874 A3 1.94892 -0.00000 0.00002 0.00000 0.00003 1.94895 A4 1.90717 -0.00000 0.00003 -0.00002 0.00000 1.90717 A5 1.90705 0.00000 -0.00004 0.00002 -0.00002 1.90703 A6 1.90329 0.00000 -0.00001 -0.00000 -0.00001 1.90328 A7 2.05787 -0.00000 -0.00001 0.00001 -0.00000 2.05787 A8 2.18820 -0.00000 0.00001 0.00000 0.00001 2.18821 A9 2.00543 -0.00000 -0.00002 -0.00002 -0.00005 2.00538 A10 2.08956 0.00001 0.00002 0.00002 0.00004 2.08960 A11 2.10944 0.00000 -0.00001 -0.00000 -0.00001 2.10943 A12 2.09360 -0.00000 0.00002 0.00001 0.00003 2.09363 A13 2.08015 0.00000 -0.00001 -0.00000 -0.00002 2.08013 A14 2.09359 0.00000 0.00001 -0.00000 0.00000 2.09359 A15 2.08440 0.00000 -0.00002 -0.00000 -0.00002 2.08438 A16 2.10520 -0.00000 0.00001 0.00001 0.00001 2.10522 A17 2.10359 0.00001 -0.00001 0.00002 0.00001 2.10361 A18 2.10605 -0.00000 0.00001 -0.00001 -0.00000 2.10605 A19 2.07354 -0.00001 0.00000 -0.00001 -0.00001 2.07353 A20 2.08934 -0.00001 0.00001 -0.00002 -0.00001 2.08933 A21 2.08492 -0.00005 0.00009 -0.00001 0.00008 2.08500 A22 2.10892 0.00006 -0.00010 0.00003 -0.00007 2.10885 A23 2.08085 -0.00001 -0.00002 -0.00001 -0.00003 2.08082 A24 2.05895 -0.00004 0.00015 -0.00000 0.00014 2.05910 A25 2.14338 0.00005 -0.00013 0.00002 -0.00011 2.14327 A26 1.86315 0.00004 -0.00036 0.00003 -0.00033 1.86282 A27 2.14196 0.00005 -0.00010 0.00003 -0.00008 2.14189 A28 2.02830 -0.00002 0.00015 -0.00005 0.00009 2.02839 A29 2.11284 -0.00003 -0.00004 0.00003 -0.00002 2.11282 A30 2.11763 -0.00006 0.00012 0.00033 0.00045 2.11807 A31 2.15539 -0.00004 0.00003 0.00021 0.00024 2.15563 A32 2.05876 0.00002 0.00007 -0.00008 -0.00000 2.05875 A33 2.06841 0.00002 -0.00012 -0.00013 -0.00025 2.06817 A34 2.10049 -0.00001 0.00007 0.00004 0.00012 2.10061 A35 2.09219 0.00000 -0.00010 0.00003 -0.00008 2.09211 A36 2.08980 0.00001 0.00002 -0.00007 -0.00006 2.08974 A37 2.11978 -0.00000 0.00002 0.00005 0.00007 2.11985 A38 2.07944 -0.00001 0.00008 0.00002 0.00011 2.07955 A39 2.08387 0.00001 -0.00010 -0.00008 -0.00017 2.08370 A40 2.05521 0.00001 -0.00008 -0.00006 -0.00013 2.05508 A41 2.10905 -0.00000 0.00012 0.00007 0.00018 2.10923 A42 2.11891 -0.00001 -0.00004 -0.00001 -0.00004 2.11887 A43 2.11786 -0.00001 0.00006 -0.00000 0.00006 2.11791 A44 2.08381 0.00001 -0.00001 -0.00001 -0.00002 2.08379 A45 2.08149 0.00000 -0.00005 0.00001 -0.00004 2.08145 A46 2.10406 -0.00001 0.00004 0.00009 0.00013 2.10418 A47 2.07207 0.00001 0.00004 -0.00007 -0.00003 2.07204 A48 2.10697 0.00000 -0.00008 -0.00002 -0.00010 2.10687 A49 1.94435 0.00000 0.00003 0.00004 0.00007 1.94441 A50 1.94438 -0.00000 -0.00009 -0.00006 -0.00016 1.94422 A51 1.94633 -0.00000 0.00006 0.00003 0.00009 1.94642 A52 1.87692 -0.00001 -0.00014 -0.00020 -0.00034 1.87658 A53 1.88114 0.00001 0.00011 0.00016 0.00027 1.88141 A54 1.86701 0.00000 0.00003 0.00003 0.00006 1.86708 D1 -3.14064 0.00000 -0.00139 -0.00054 -0.00192 3.14062 D2 -1.06703 0.00000 -0.00136 -0.00056 -0.00192 -1.06895 D3 1.06899 0.00000 -0.00136 -0.00057 -0.00192 1.06707 D4 -0.00233 0.00000 0.00099 0.00056 0.00156 -0.00077 D5 3.13914 0.00000 0.00069 0.00048 0.00116 3.14031 D6 -3.14057 -0.00001 0.00036 -0.00005 0.00031 -3.14026 D7 0.00003 -0.00000 0.00038 0.00003 0.00040 0.00044 D8 0.00116 -0.00001 0.00068 0.00004 0.00072 0.00188 D9 -3.14143 -0.00000 0.00070 0.00012 0.00081 -3.14062 D10 -3.14121 0.00001 -0.00072 -0.00001 -0.00073 3.14124 D11 0.00230 -0.00000 -0.00026 -0.00011 -0.00037 0.00193 D12 0.00026 0.00001 -0.00101 -0.00009 -0.00110 -0.00084 D13 -3.13941 -0.00000 -0.00055 -0.00019 -0.00074 -3.14015 D14 -0.00046 0.00000 -0.00003 0.00001 -0.00002 -0.00047 D15 3.14107 -0.00000 0.00028 0.00008 0.00035 3.14143 D16 -3.14106 -0.00000 -0.00005 -0.00006 -0.00011 -3.14117 D17 0.00047 -0.00000 0.00026 0.00000 0.00026 0.00073 D18 -0.00168 0.00000 -0.00028 -0.00001 -0.00029 -0.00197 D19 3.14144 -0.00000 -0.00028 -0.00003 -0.00031 3.14112 D20 3.13998 0.00001 -0.00059 -0.00008 -0.00067 3.13931 D21 -0.00009 0.00000 -0.00058 -0.00010 -0.00068 -0.00078 D22 0.00308 -0.00000 -0.00006 -0.00004 -0.00010 0.00298 D23 -3.14013 -0.00000 -0.00031 0.00000 -0.00031 -3.14044 D24 -3.14000 0.00000 -0.00007 -0.00002 -0.00009 -3.14009 D25 -0.00003 0.00000 -0.00031 0.00002 -0.00029 -0.00032 D26 -0.00235 -0.00000 0.00071 0.00009 0.00080 -0.00155 D27 3.13722 0.00001 0.00023 0.00019 0.00042 3.13764 D28 3.14089 -0.00000 0.00095 0.00005 0.00100 -3.14130 D29 -0.00273 0.00001 0.00047 0.00015 0.00062 -0.00211 D30 -3.13519 0.00003 -0.00259 0.00001 -0.00258 -3.13777 D31 -0.00774 0.00002 -0.00251 -0.00003 -0.00254 -0.01028 D32 0.00477 0.00003 -0.00283 0.00005 -0.00278 0.00198 D33 3.13221 0.00002 -0.00276 0.00001 -0.00274 3.12947 D34 3.13486 0.00001 0.00039 0.00028 0.00067 3.13553 D35 -0.00474 0.00000 0.00086 0.00018 0.00105 -0.00369 D36 -3.09673 -0.00001 -0.00001 -0.00007 -0.00008 -3.09681 D37 0.05968 0.00000 -0.00008 -0.00004 -0.00012 0.05956 D38 0.59223 -0.00001 0.00186 -0.00124 0.00062 0.59285 D39 -2.58794 -0.00001 0.00130 -0.00106 0.00024 -2.58770 D40 3.13016 0.00000 -0.00035 0.00009 -0.00026 3.12990 D41 0.02899 0.00000 -0.00007 0.00015 0.00008 0.02908 D42 0.02734 -0.00000 0.00020 -0.00009 0.00012 0.02746 D43 -3.07382 -0.00000 0.00049 -0.00003 0.00046 -3.07336 D44 3.14153 0.00000 0.00025 -0.00003 0.00023 -3.14143 D45 0.01430 -0.00000 0.00012 -0.00023 -0.00011 0.01419 D46 -0.03667 0.00000 -0.00027 0.00015 -0.00012 -0.03680 D47 3.11929 0.00000 -0.00040 -0.00006 -0.00046 3.11883 D48 -0.00171 0.00000 0.00011 0.00010 0.00021 -0.00151 D49 -3.12885 0.00000 0.00015 0.00006 0.00022 -3.12863 D50 3.09951 0.00000 -0.00018 0.00004 -0.00013 3.09937 D51 -0.02763 0.00000 -0.00013 0.00001 -0.00012 -0.02775 D52 -0.01473 0.00000 -0.00035 -0.00017 -0.00052 -0.01525 D53 3.13293 -0.00000 -0.00108 -0.00075 -0.00183 3.13110 D54 3.11236 0.00000 -0.00039 -0.00013 -0.00052 3.11184 D55 -0.02316 -0.00000 -0.00112 -0.00072 -0.00184 -0.02500 D56 0.00532 -0.00000 0.00029 0.00023 0.00052 0.00583 D57 -3.12766 -0.00000 0.00046 0.00016 0.00062 -3.12705 D58 3.14080 0.00000 0.00102 0.00082 0.00184 -3.14055 D59 0.00782 0.00000 0.00119 0.00075 0.00194 0.00976 D60 3.00160 -0.00000 -0.01518 -0.00992 -0.02511 2.97649 D61 -1.18568 -0.00001 -0.01541 -0.01019 -0.02560 -1.21128 D62 0.89898 -0.00001 -0.01539 -0.01018 -0.02557 0.87342 D63 -0.13370 -0.00001 -0.01594 -0.01053 -0.02647 -0.16017 D64 1.96221 -0.00001 -0.01616 -0.01080 -0.02696 1.93524 D65 -2.23631 -0.00001 -0.01615 -0.01078 -0.02693 -2.26324 D66 0.02065 -0.00000 0.00002 -0.00022 -0.00020 0.02045 D67 -3.13560 0.00000 0.00016 -0.00001 0.00015 -3.13545 D68 -3.12954 -0.00000 -0.00015 -0.00015 -0.00030 -3.12984 D69 -0.00261 0.00000 -0.00001 0.00006 0.00005 -0.00256 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.049294 0.001800 NO RMS Displacement 0.007759 0.001200 NO Predicted change in Energy=-5.748888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098657 0.289738 -0.040502 2 8 0 0.054202 0.252545 1.374674 3 6 0 1.223616 0.052000 2.044350 4 6 0 2.470740 -0.122140 1.452959 5 6 0 3.620308 -0.324798 2.238823 6 6 0 3.518313 -0.352024 3.615076 7 6 0 2.265429 -0.175226 4.246021 8 6 0 1.105772 0.027774 3.459083 9 8 0 -0.111651 0.197388 3.991202 10 1 0 -0.001934 0.145234 4.982803 11 6 0 2.185089 -0.206617 5.693701 12 7 0 1.072884 -0.056357 6.335268 13 6 0 1.035531 -0.038612 7.742323 14 6 0 2.063200 0.495896 8.539475 15 6 0 1.951695 0.491740 9.926434 16 6 0 0.822729 -0.037988 10.568456 17 6 0 -0.204361 -0.549339 9.765091 18 6 0 -0.109765 -0.540973 8.375784 19 1 0 -0.914894 -0.935022 7.762572 20 1 0 -1.097913 -0.954131 10.234578 21 6 0 0.721988 -0.047658 12.075731 22 1 0 -0.279947 -0.337844 12.407295 23 1 0 1.434880 -0.754484 12.520275 24 1 0 0.942743 0.939174 12.500022 25 1 0 2.753148 0.921435 10.523843 26 1 0 2.931930 0.948775 8.070169 27 1 0 3.128175 -0.380603 6.228155 28 1 0 4.398837 -0.508207 4.233419 29 1 0 4.581919 -0.458282 1.752845 30 1 0 2.565170 -0.103410 0.373055 31 1 0 -0.929426 0.456849 -0.366776 32 1 0 0.732597 1.109851 -0.404811 33 1 0 0.462542 -0.658337 -0.459987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416363 0.000000 3 C 2.380895 1.362429 0.000000 4 C 2.833169 2.446666 1.391181 0.000000 5 C 4.239694 3.714458 2.433913 1.407182 0.000000 6 C 5.046698 4.169530 2.809992 2.413506 1.380296 7 C 4.825492 3.649267 2.446296 2.801101 2.426296 8 C 3.651027 2.345438 1.419839 2.431079 2.817133 9 O 4.038242 2.622360 2.365229 3.635040 4.155843 10 H 5.026390 3.610161 3.185149 4.318032 4.568478 11 C 6.122144 4.837923 3.782734 4.251191 3.742994 12 N 6.459052 5.073522 4.294932 5.078904 4.831387 13 C 7.845886 6.449398 5.701797 6.451581 6.086993 14 C 8.804427 7.445110 6.564190 7.125080 6.541891 15 C 10.139743 8.763008 7.927845 8.511524 7.908879 16 C 10.638688 9.230421 8.534002 9.263655 8.791558 17 C 9.846092 8.432613 7.874679 8.742436 8.445308 18 C 8.459751 7.047843 6.497429 7.399995 7.184878 19 H 7.963372 6.569224 6.184295 7.206560 7.173021 20 H 10.419033 9.015616 8.572142 9.515477 9.305362 21 C 12.136947 10.726075 10.044410 10.766010 10.258744 22 H 12.469357 11.053459 10.478708 11.296472 10.890821 23 H 12.674739 11.275850 10.509046 11.133658 10.519932 24 H 12.585666 11.181875 10.497002 11.202623 10.679849 25 H 10.911038 9.562375 8.660092 9.135083 8.422982 26 H 8.616540 7.320909 6.327167 6.719154 6.008365 27 H 6.994526 5.779832 4.617219 4.827164 4.019960 28 H 6.115118 5.256141 3.897164 3.405520 2.148990 29 H 4.886232 4.598751 3.409334 2.158703 1.085673 30 H 2.531656 2.726702 2.148755 1.084187 2.154860 31 H 1.091483 2.010451 3.257763 3.899717 5.300963 32 H 1.098720 2.088482 2.712662 2.826703 4.169639 33 H 1.098738 2.088643 2.712105 2.824841 4.167291 6 7 8 9 10 6 C 0.000000 7 C 1.413884 0.000000 8 C 2.447231 1.416082 0.000000 9 O 3.690524 2.419563 1.339417 0.000000 10 H 3.809210 2.405510 1.887467 0.999015 0.000000 11 C 2.473724 1.450247 2.492666 2.887341 2.326423 12 N 3.669740 2.408578 2.877604 2.638589 1.739262 13 C 4.826655 3.708833 4.284331 3.929712 2.953826 14 C 5.204423 4.350293 5.190972 5.050334 4.127670 15 C 6.557398 5.728033 6.538921 6.290550 5.326934 16 C 7.464200 6.486401 7.115309 6.647461 5.649173 17 C 7.191656 6.058049 6.466471 5.822713 4.836702 18 C 5.988571 4.778102 5.096563 4.446317 3.463355 19 H 6.098765 4.801862 4.850782 4.018803 3.118904 20 H 8.092581 6.912421 7.192197 6.424830 5.476396 21 C 8.915983 7.981406 8.625521 8.131089 7.132384 22 H 9.577583 8.550543 9.062251 8.434774 7.445384 23 H 9.154519 8.335984 9.100848 8.720258 7.725762 24 H 9.340397 8.433262 9.088224 8.605929 7.617830 25 H 7.066699 6.391524 7.309126 7.169848 6.236673 26 H 4.678010 4.041251 5.044325 5.144506 4.334174 27 H 2.642196 2.171489 3.453208 3.979259 3.409543 28 H 1.087227 2.159274 3.425077 4.571765 4.511690 29 H 2.147196 3.414992 3.902704 5.241158 5.639908 30 H 3.388362 3.885212 3.416229 4.510747 5.282199 31 H 6.024269 5.646638 4.354691 4.441627 5.438322 32 H 5.104585 5.062730 4.029866 4.568399 5.522355 33 H 5.102716 5.062639 4.030335 4.568922 5.521361 11 12 13 14 15 11 C 0.000000 12 N 1.292744 0.000000 13 C 2.355114 1.407663 0.000000 14 C 2.933737 2.478757 1.406148 0.000000 15 C 4.296302 3.737539 2.427132 1.391441 0.000000 16 C 5.064355 4.240612 2.834133 2.437328 1.402629 17 C 4.733196 3.692975 2.426883 2.781454 2.399678 18 C 3.545662 2.407740 1.401907 2.413228 2.778602 19 H 3.797459 2.600098 2.146653 3.394135 3.864619 20 H 5.653003 4.552249 3.406037 3.868926 3.389042 21 C 6.549522 5.751184 4.344745 3.820917 2.534286 22 H 7.153039 6.227270 4.856129 4.598423 3.438474 23 H 6.889491 6.234800 4.847759 4.219598 2.923727 24 H 7.013007 6.245975 4.858021 4.139789 2.800274 25 H 4.992541 4.617740 3.407161 2.143555 1.088054 26 H 2.745961 2.734269 2.163041 1.086296 2.148363 27 H 1.097872 2.083467 2.605537 2.691584 3.977733 28 H 2.669094 3.960291 4.883109 5.000554 6.276848 29 H 4.619358 5.785626 6.973294 7.301557 8.638760 30 H 5.335203 6.146310 7.526627 8.203753 9.591539 31 H 6.846150 7.013560 8.358471 9.395672 10.688885 32 H 6.405830 6.848686 8.233258 9.063536 10.421271 33 H 6.406176 6.849116 8.245621 9.213288 10.555473 16 17 18 19 20 16 C 0.000000 17 C 1.400639 0.000000 18 C 2.435231 1.392549 0.000000 19 H 3.420086 2.159558 1.086064 0.000000 20 H 2.153987 1.087524 2.145286 2.478845 0.000000 21 C 1.510669 2.539461 3.824236 4.697887 2.742914 22 H 2.164980 2.651733 4.040211 4.725805 2.401995 23 H 2.167415 3.212512 4.428128 5.309403 3.417500 24 H 2.167994 3.318338 4.506434 5.422809 3.589027 25 H 2.156154 3.389062 3.866402 4.952331 4.293261 26 H 3.415240 3.866966 3.400685 4.294341 4.954326 27 H 4.926528 4.862529 3.888738 4.359842 5.851511 28 H 7.289880 7.196563 6.122725 6.393187 8.150277 29 H 9.592869 9.333426 8.116776 8.158373 10.219889 30 H 10.343432 9.802015 8.449285 8.210200 10.554219 31 H 11.085766 10.207490 8.837412 8.247655 10.696165 32 H 11.033505 10.346869 8.974053 8.579153 10.991241 33 H 11.051747 10.247383 8.855064 8.341724 10.811856 21 22 23 24 25 21 C 0.000000 22 H 1.094539 0.000000 23 H 1.097923 1.768327 0.000000 24 H 1.096628 1.770407 1.763826 0.000000 25 H 2.733699 3.785874 2.921006 2.680143 0.000000 26 H 4.682013 5.548171 4.994566 4.855981 2.460330 27 H 6.332041 7.056834 6.526700 6.771576 4.504319 28 H 8.673707 9.419782 8.804413 9.076135 6.657447 29 H 11.028583 11.711940 11.221815 11.432335 9.065232 30 H 11.847070 12.368209 12.217054 12.279356 10.204124 31 H 12.561755 12.815235 13.158015 13.011232 11.505772 32 H 12.534108 12.933334 13.077721 12.907672 11.115467 33 H 12.553265 12.892671 13.016984 13.066923 11.330802 26 27 28 29 30 26 H 0.000000 27 H 2.280082 0.000000 28 H 4.358356 2.368509 0.000000 29 H 6.679136 4.706145 2.487822 0.000000 30 H 7.777350 5.888634 4.292855 2.469217 0.000000 31 H 9.291615 7.788361 7.105175 5.975381 3.615721 32 H 8.757185 7.208084 6.129649 4.683139 2.331394 33 H 9.024647 7.205135 6.127399 4.680375 2.328722 31 32 33 31 H 0.000000 32 H 1.786107 0.000000 33 H 1.786030 1.789542 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.554924 -1.524562 -0.237442 2 8 0 4.139343 -1.484037 -0.213563 3 6 0 3.538856 -0.272996 -0.043245 4 6 0 4.202010 0.940093 0.111766 5 6 0 3.484345 2.138279 0.283428 6 6 0 2.104272 2.118859 0.298887 7 6 0 1.401316 0.902318 0.140938 8 6 0 2.119455 -0.306008 -0.030853 9 8 0 1.517196 -1.492884 -0.181339 10 1 0 0.533482 -1.323363 -0.141347 11 6 0 -0.048799 0.908841 0.159410 12 7 0 -0.754203 -0.166121 0.025064 13 6 0 -2.160770 -0.120123 -0.006041 14 6 0 -2.890471 0.941873 -0.569028 15 6 0 -4.281594 0.913122 -0.576549 16 6 0 -4.994447 -0.164517 -0.030746 17 6 0 -4.258305 -1.226783 0.509139 18 6 0 -2.865810 -1.215134 0.512814 19 1 0 -2.305204 -2.046994 0.929067 20 1 0 -4.783797 -2.082308 0.927045 21 6 0 -6.505074 -0.175260 -0.034178 22 1 0 -6.898347 -1.149515 0.272708 23 1 0 -6.912528 0.577221 0.653709 24 1 0 -6.906725 0.049929 -1.029446 25 1 0 -4.826330 1.739639 -1.028206 26 1 0 -2.366216 1.771644 -1.034512 27 1 0 -0.527572 1.885417 0.309073 28 1 0 1.538188 3.037616 0.431164 29 1 0 4.025609 3.071848 0.402463 30 1 0 5.285747 0.969755 0.101979 31 1 0 5.820767 -2.573449 -0.380614 32 1 0 5.963609 -0.930446 -1.066411 33 1 0 5.986986 -1.166782 0.707302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3491902 0.1574949 0.1431550 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3067565035 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000268 -0.000013 0.000006 Ang= -0.03 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) = -785.818086290 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002005 -0.000001615 -0.000001229 2 8 0.000016950 -0.000013916 0.000010146 3 6 -0.000036987 0.000049598 -0.000013340 4 6 0.000009955 -0.000011315 0.000006133 5 6 0.000004431 0.000040278 -0.000007287 6 6 -0.000009126 -0.000043474 0.000013174 7 6 0.000017817 -0.000014363 -0.000077558 8 6 0.000048845 -0.000032436 -0.000026466 9 8 -0.000010339 0.000000605 0.000097847 10 1 -0.000074123 0.000026121 -0.000092689 11 6 -0.000049301 0.000084349 0.000116786 12 7 0.000025330 -0.000078935 -0.000107819 13 6 0.000080644 0.000030284 0.000128216 14 6 -0.000005301 -0.000022082 -0.000125480 15 6 -0.000011817 -0.000006739 0.000078202 16 6 0.000065497 0.000050892 0.000015115 17 6 -0.000062771 -0.000054097 -0.000088600 18 6 -0.000091124 -0.000039792 0.000085894 19 1 -0.000024961 -0.000011014 -0.000014079 20 1 -0.000033400 -0.000019116 0.000005729 21 6 -0.000017879 0.000048946 0.000001394 22 1 -0.000001983 -0.000014296 0.000007908 23 1 -0.000010097 -0.000031828 0.000008042 24 1 0.000018493 -0.000009777 -0.000012775 25 1 0.000037925 0.000024180 -0.000003092 26 1 0.000068074 0.000025570 -0.000040283 27 1 0.000042052 0.000040730 0.000033185 28 1 0.000005204 0.000003618 0.000002907 29 1 -0.000001289 -0.000025496 0.000000206 30 1 -0.000004875 -0.000009755 -0.000003520 31 1 0.000000036 0.000012073 0.000001813 32 1 0.000005568 0.000002766 -0.000005360 33 1 -0.000003454 0.000000033 0.000006878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128216 RMS 0.000044133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192694 RMS 0.000039709 Search for a local minimum. Step number 16 out of a maximum of 167 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 2 3 4 6 8 5 9 10 11 12 13 14 15 16 DE= -9.05D-07 DEPred=-5.75D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.45D-02 DXMaxT set to 1.12D-01 ITU= 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00641 0.01450 0.01472 0.01734 Eigenvalues --- 0.01850 0.01941 0.01956 0.01977 0.01992 Eigenvalues --- 0.02038 0.02050 0.02064 0.02089 0.02094 Eigenvalues --- 0.02103 0.02115 0.02128 0.02138 0.02148 Eigenvalues --- 0.02157 0.02182 0.02263 0.02646 0.03331 Eigenvalues --- 0.07007 0.07089 0.07284 0.10030 0.10649 Eigenvalues --- 0.15938 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16043 0.16186 0.16479 0.20970 Eigenvalues --- 0.21918 0.22105 0.22983 0.23433 0.24103 Eigenvalues --- 0.24790 0.24924 0.24947 0.25000 0.25032 Eigenvalues --- 0.25482 0.31324 0.32924 0.33329 0.33626 Eigenvalues --- 0.33770 0.33796 0.34033 0.34263 0.34507 Eigenvalues --- 0.34618 0.34691 0.34890 0.35078 0.35272 Eigenvalues --- 0.35328 0.35492 0.35943 0.38352 0.40358 Eigenvalues --- 0.40501 0.41272 0.42019 0.42676 0.43025 Eigenvalues --- 0.43780 0.44494 0.45381 0.46134 0.47186 Eigenvalues --- 0.47776 0.48159 0.48964 0.52361 0.60823 Eigenvalues --- 0.66312 0.80807 1.07066 Eigenvalue 1 is 9.40D-05 Eigenvector: D64 D65 D63 D61 D62 1 -0.41850 -0.41784 -0.41060 -0.39793 -0.39728 D60 D33 D32 D31 D30 1 -0.39003 -0.03692 -0.03476 -0.03399 -0.03183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.99272289D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01596193 RMS(Int)= 0.00041250 Iteration 2 RMS(Cart)= 0.00042777 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67654 -0.00000 -0.00001 -0.00000 -0.00002 2.67652 R2 2.06260 0.00000 -0.00000 -0.00000 -0.00000 2.06260 R3 2.07628 0.00001 -0.00001 0.00001 -0.00000 2.07628 R4 2.07631 -0.00000 -0.00000 -0.00001 -0.00001 2.07631 R5 2.57462 -0.00002 0.00011 -0.00003 0.00008 2.57470 R6 2.62895 0.00000 -0.00009 -0.00000 -0.00009 2.62886 R7 2.68311 0.00001 0.00005 -0.00000 0.00005 2.68316 R8 2.65919 -0.00001 0.00005 -0.00001 0.00004 2.65923 R9 2.04882 0.00000 -0.00001 0.00001 -0.00000 2.04881 R10 2.60838 -0.00000 -0.00006 0.00000 -0.00006 2.60833 R11 2.05163 0.00000 -0.00001 -0.00000 -0.00001 2.05161 R12 2.67185 0.00000 0.00005 -0.00001 0.00005 2.67190 R13 2.05456 0.00001 -0.00002 0.00000 -0.00001 2.05455 R14 2.67601 0.00006 0.00011 0.00003 0.00014 2.67615 R15 2.74057 0.00009 -0.00033 0.00006 -0.00027 2.74030 R16 2.53113 0.00008 -0.00033 0.00004 -0.00029 2.53084 R17 1.88786 -0.00010 0.00069 -0.00009 0.00061 1.88847 R18 2.44293 -0.00007 0.00018 -0.00004 0.00014 2.44307 R19 2.07468 0.00005 -0.00017 0.00003 -0.00015 2.07453 R20 2.66010 0.00005 -0.00047 0.00003 -0.00043 2.65966 R21 2.65724 -0.00004 0.00004 -0.00007 -0.00003 2.65721 R22 2.64922 0.00011 -0.00017 0.00007 -0.00010 2.64912 R23 2.62944 0.00006 -0.00013 0.00007 -0.00007 2.62938 R24 2.05280 0.00008 -0.00029 0.00003 -0.00026 2.05254 R25 2.65058 0.00005 -0.00019 -0.00002 -0.00021 2.65037 R26 2.05612 0.00004 -0.00018 0.00000 -0.00017 2.05595 R27 2.64682 0.00012 -0.00025 0.00008 -0.00018 2.64665 R28 2.85475 0.00001 -0.00010 0.00000 -0.00010 2.85465 R29 2.63154 -0.00005 0.00004 -0.00006 -0.00002 2.63151 R30 2.05512 0.00004 -0.00012 0.00001 -0.00010 2.05502 R31 2.05236 0.00003 -0.00011 0.00001 -0.00010 2.05227 R32 2.06838 0.00001 0.00006 0.00002 0.00007 2.06845 R33 2.07477 0.00002 0.00028 0.00004 0.00032 2.07509 R34 2.07233 -0.00001 -0.00039 -0.00005 -0.00043 2.07189 A1 1.84745 -0.00000 0.00003 -0.00000 0.00002 1.84747 A2 1.94874 0.00001 -0.00002 0.00001 -0.00002 1.94872 A3 1.94895 -0.00001 0.00006 -0.00002 0.00004 1.94899 A4 1.90717 -0.00000 0.00001 -0.00002 -0.00002 1.90715 A5 1.90703 0.00001 -0.00004 0.00003 -0.00001 1.90702 A6 1.90328 0.00000 -0.00002 0.00000 -0.00002 1.90326 A7 2.05787 -0.00001 -0.00000 -0.00003 -0.00003 2.05784 A8 2.18821 -0.00001 0.00002 -0.00002 -0.00001 2.18820 A9 2.00538 -0.00000 -0.00009 0.00002 -0.00007 2.00531 A10 2.08960 0.00001 0.00008 0.00000 0.00008 2.08967 A11 2.10943 0.00000 -0.00002 0.00000 -0.00002 2.10940 A12 2.09363 -0.00001 0.00006 -0.00001 0.00004 2.09367 A13 2.08013 0.00000 -0.00003 0.00001 -0.00002 2.08011 A14 2.09359 -0.00000 0.00001 0.00000 0.00001 2.09360 A15 2.08438 0.00000 -0.00004 0.00000 -0.00003 2.08434 A16 2.10522 -0.00000 0.00003 -0.00001 0.00002 2.10524 A17 2.10361 0.00001 0.00003 0.00001 0.00004 2.10364 A18 2.10605 -0.00001 -0.00000 -0.00001 -0.00001 2.10604 A19 2.07353 -0.00001 -0.00002 -0.00000 -0.00003 2.07351 A20 2.08933 -0.00001 -0.00002 -0.00001 -0.00004 2.08929 A21 2.08500 -0.00009 0.00015 -0.00010 0.00006 2.08506 A22 2.10885 0.00010 -0.00013 0.00011 -0.00002 2.10883 A23 2.08082 -0.00002 -0.00007 -0.00000 -0.00007 2.08075 A24 2.05910 -0.00009 0.00029 -0.00010 0.00019 2.05928 A25 2.14327 0.00011 -0.00022 0.00010 -0.00012 2.14315 A26 1.86282 0.00012 -0.00066 0.00015 -0.00051 1.86231 A27 2.14189 0.00008 -0.00015 0.00008 -0.00007 2.14182 A28 2.02839 -0.00003 0.00019 -0.00007 0.00011 2.02850 A29 2.11282 -0.00005 -0.00004 -0.00001 -0.00005 2.11277 A30 2.11807 -0.00019 0.00089 -0.00014 0.00075 2.11883 A31 2.15563 -0.00013 0.00047 0.00002 0.00049 2.15612 A32 2.05875 0.00005 -0.00001 -0.00008 -0.00009 2.05867 A33 2.06817 0.00008 -0.00049 0.00007 -0.00042 2.06774 A34 2.10061 -0.00004 0.00024 -0.00005 0.00019 2.10081 A35 2.09211 0.00002 -0.00015 0.00007 -0.00009 2.09203 A36 2.08974 0.00003 -0.00011 -0.00002 -0.00013 2.08961 A37 2.11985 -0.00002 0.00014 -0.00000 0.00013 2.11998 A38 2.07955 -0.00002 0.00021 -0.00003 0.00018 2.07973 A39 2.08370 0.00004 -0.00035 0.00004 -0.00031 2.08338 A40 2.05508 0.00004 -0.00027 0.00004 -0.00023 2.05484 A41 2.10923 -0.00001 0.00037 0.00002 0.00039 2.10962 A42 2.11887 -0.00003 -0.00009 -0.00006 -0.00015 2.11872 A43 2.11791 -0.00003 0.00011 -0.00004 0.00008 2.11799 A44 2.08379 0.00003 -0.00004 0.00003 -0.00001 2.08378 A45 2.08145 0.00000 -0.00008 0.00001 -0.00007 2.08138 A46 2.10418 -0.00003 0.00026 -0.00002 0.00024 2.10442 A47 2.07204 0.00002 -0.00005 -0.00003 -0.00008 2.07196 A48 2.10687 0.00001 -0.00019 0.00005 -0.00015 2.10672 A49 1.94441 0.00001 0.00013 0.00004 0.00017 1.94458 A50 1.94422 0.00000 -0.00031 -0.00005 -0.00036 1.94386 A51 1.94642 -0.00001 0.00018 0.00001 0.00019 1.94661 A52 1.87658 -0.00002 -0.00068 -0.00013 -0.00081 1.87577 A53 1.88141 0.00001 0.00055 0.00010 0.00065 1.88206 A54 1.86708 0.00001 0.00012 0.00004 0.00017 1.86724 D1 3.14062 0.00001 -0.00385 0.00033 -0.00352 3.13711 D2 -1.06895 0.00001 -0.00384 0.00031 -0.00353 -1.07248 D3 1.06707 0.00001 -0.00385 0.00030 -0.00354 1.06352 D4 -0.00077 -0.00000 0.00311 -0.00008 0.00303 0.00226 D5 3.14031 -0.00000 0.00233 0.00001 0.00234 -3.14054 D6 -3.14026 -0.00001 0.00062 -0.00022 0.00039 -3.13986 D7 0.00044 -0.00001 0.00081 -0.00020 0.00060 0.00104 D8 0.00188 -0.00001 0.00144 -0.00032 0.00112 0.00299 D9 -3.14062 -0.00001 0.00163 -0.00030 0.00133 -3.13929 D10 3.14124 0.00002 -0.00147 0.00039 -0.00107 3.14016 D11 0.00193 -0.00000 -0.00074 0.00009 -0.00065 0.00128 D12 -0.00084 0.00002 -0.00220 0.00048 -0.00172 -0.00257 D13 -3.14015 -0.00000 -0.00148 0.00018 -0.00130 -3.14144 D14 -0.00047 0.00000 -0.00003 -0.00000 -0.00003 -0.00050 D15 3.14143 -0.00001 0.00071 -0.00013 0.00058 -3.14118 D16 -3.14117 0.00000 -0.00022 -0.00002 -0.00024 -3.14141 D17 0.00073 -0.00001 0.00052 -0.00015 0.00037 0.00110 D18 -0.00197 0.00001 -0.00059 0.00016 -0.00043 -0.00240 D19 3.14112 0.00000 -0.00062 0.00011 -0.00051 3.14062 D20 3.13931 0.00002 -0.00134 0.00029 -0.00105 3.13826 D21 -0.00078 0.00001 -0.00137 0.00024 -0.00112 -0.00190 D22 0.00298 -0.00000 -0.00021 0.00001 -0.00020 0.00278 D23 -3.14044 -0.00000 -0.00061 0.00011 -0.00051 -3.14094 D24 -3.14009 0.00000 -0.00018 0.00005 -0.00013 -3.14022 D25 -0.00032 0.00000 -0.00058 0.00015 -0.00043 -0.00075 D26 -0.00155 -0.00001 0.00160 -0.00033 0.00127 -0.00028 D27 3.13764 0.00001 0.00084 -0.00001 0.00082 3.13846 D28 -3.14130 -0.00001 0.00201 -0.00042 0.00158 -3.13971 D29 -0.00211 0.00001 0.00124 -0.00011 0.00113 -0.00097 D30 -3.13777 0.00007 -0.00516 0.00175 -0.00341 -3.14117 D31 -0.01028 0.00005 -0.00508 0.00119 -0.00389 -0.01418 D32 0.00198 0.00007 -0.00557 0.00185 -0.00372 -0.00174 D33 3.12947 0.00005 -0.00549 0.00128 -0.00421 3.12526 D34 3.13553 0.00002 0.00134 0.00001 0.00135 3.13687 D35 -0.00369 -0.00000 0.00209 -0.00030 0.00179 -0.00190 D36 -3.09681 -0.00002 -0.00015 -0.00011 -0.00026 -3.09707 D37 0.05956 0.00000 -0.00024 0.00048 0.00025 0.05981 D38 0.59285 -0.00003 0.00124 -0.00094 0.00030 0.59315 D39 -2.58770 -0.00003 0.00048 -0.00080 -0.00031 -2.58801 D40 3.12990 0.00000 -0.00052 0.00007 -0.00045 3.12945 D41 0.02908 0.00000 0.00017 0.00009 0.00025 0.02933 D42 0.02746 -0.00001 0.00023 -0.00008 0.00016 0.02762 D43 -3.07336 -0.00001 0.00092 -0.00006 0.00086 -3.07250 D44 -3.14143 0.00000 0.00045 -0.00005 0.00040 -3.14103 D45 0.01419 -0.00000 -0.00022 -0.00012 -0.00035 0.01384 D46 -0.03680 0.00000 -0.00024 0.00008 -0.00016 -0.03695 D47 3.11883 0.00000 -0.00092 0.00002 -0.00091 3.11792 D48 -0.00151 0.00000 0.00042 0.00004 0.00046 -0.00104 D49 -3.12863 0.00000 0.00043 0.00006 0.00049 -3.12814 D50 3.09937 0.00000 -0.00027 0.00003 -0.00024 3.09913 D51 -0.02775 0.00001 -0.00025 0.00004 -0.00021 -0.02796 D52 -0.01525 0.00000 -0.00104 -0.00002 -0.00106 -0.01631 D53 3.13110 0.00000 -0.00367 -0.00012 -0.00379 3.12731 D54 3.11184 0.00000 -0.00105 -0.00003 -0.00108 3.11076 D55 -0.02500 -0.00000 -0.00368 -0.00013 -0.00381 -0.02881 D56 0.00583 -0.00001 0.00103 0.00003 0.00106 0.00689 D57 -3.12705 -0.00001 0.00123 0.00003 0.00126 -3.12579 D58 -3.14055 -0.00000 0.00367 0.00013 0.00380 -3.13674 D59 0.00976 -0.00000 0.00388 0.00013 0.00401 0.01376 D60 2.97649 0.00000 -0.05022 -0.00309 -0.05330 2.92319 D61 -1.21128 -0.00002 -0.05120 -0.00327 -0.05447 -1.26575 D62 0.87342 -0.00001 -0.05113 -0.00325 -0.05438 0.81904 D63 -0.16017 -0.00000 -0.05294 -0.00319 -0.05614 -0.21630 D64 1.93524 -0.00002 -0.05393 -0.00337 -0.05730 1.87794 D65 -2.26324 -0.00002 -0.05385 -0.00335 -0.05721 -2.32045 D66 0.02045 -0.00000 -0.00040 -0.00006 -0.00046 0.01999 D67 -3.13545 0.00000 0.00030 0.00001 0.00030 -3.13515 D68 -3.12984 -0.00000 -0.00060 -0.00006 -0.00066 -3.13050 D69 -0.00256 0.00000 0.00009 0.00001 0.00010 -0.00246 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.103097 0.001800 NO RMS Displacement 0.015966 0.001200 NO Predicted change in Energy=-1.065690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096423 0.280662 -0.040182 2 8 0 0.053126 0.247654 1.375126 3 6 0 1.223494 0.051360 2.044482 4 6 0 2.470944 -0.118766 1.452721 5 6 0 3.621417 -0.317658 2.238266 6 6 0 3.519944 -0.345098 3.614523 7 6 0 2.266774 -0.171766 4.245921 8 6 0 1.106276 0.028209 3.459311 9 8 0 -0.111102 0.195349 3.991926 10 1 0 0.000057 0.145572 4.983813 11 6 0 2.186870 -0.203932 5.693467 12 7 0 1.074886 -0.053098 6.335429 13 6 0 1.036808 -0.036307 7.742247 14 6 0 2.064044 0.496794 8.540871 15 6 0 1.951199 0.492047 9.927685 16 6 0 0.821537 -0.037378 10.568483 17 6 0 -0.205436 -0.546639 9.763805 18 6 0 -0.109477 -0.537659 8.374607 19 1 0 -0.914781 -0.929886 7.760551 20 1 0 -1.100134 -0.950124 10.232105 21 6 0 0.721124 -0.052288 12.075685 22 1 0 -0.295161 -0.288954 12.406219 23 1 0 1.393376 -0.801690 12.514185 24 1 0 0.997300 0.917137 12.506997 25 1 0 2.752093 0.921043 10.526179 26 1 0 2.933268 0.949668 8.072793 27 1 0 3.129772 -0.379474 6.227578 28 1 0 4.401089 -0.498861 4.232574 29 1 0 4.583370 -0.447510 1.751994 30 1 0 2.565040 -0.099602 0.372798 31 1 0 -0.932764 0.441169 -0.366288 32 1 0 0.725643 1.103076 -0.407471 33 1 0 0.465189 -0.666700 -0.456994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416354 0.000000 3 C 2.380902 1.362472 0.000000 4 C 2.833135 2.446656 1.391134 0.000000 5 C 4.239681 3.714470 2.433878 1.407205 0.000000 6 C 5.046676 4.169542 2.809962 2.413507 1.380266 7 C 4.825535 3.649331 2.446334 2.801153 2.426319 8 C 3.651025 2.345444 1.419865 2.431115 2.817182 9 O 4.038346 2.622470 2.365252 3.634995 4.155743 10 H 5.026734 3.610520 3.185175 4.317843 4.568026 11 C 6.122052 4.837857 3.782639 4.251103 3.742896 12 N 6.458886 5.073367 4.294791 5.078792 4.831311 13 C 7.845444 6.448914 5.701497 6.451487 6.087132 14 C 8.806401 7.446728 6.565668 7.126454 6.543056 15 C 10.141166 8.764056 7.928975 8.512828 7.910273 16 C 10.638172 9.229817 8.533935 9.264140 8.792634 17 C 9.843459 8.430165 7.873207 8.741864 8.445767 18 C 8.456992 7.045275 6.495709 7.399091 7.184891 19 H 7.958605 6.564838 6.181304 7.204843 7.172695 20 H 10.414723 9.011701 8.569678 9.514270 9.305618 21 C 12.136529 10.725584 10.044309 10.766320 10.259480 22 H 12.465580 11.049628 10.477964 11.298647 10.896224 23 H 12.667505 11.268364 10.505771 11.134789 10.525824 24 H 12.595570 11.191883 10.500712 11.200078 10.670406 25 H 10.913782 9.564499 8.662109 9.137170 8.424940 26 H 8.620651 7.324397 6.330151 6.721655 6.010106 27 H 6.994412 5.779735 4.617121 4.827140 4.019969 28 H 6.115084 5.256146 3.897127 3.405513 2.148951 29 H 4.886187 4.598738 3.409279 2.158699 1.085668 30 H 2.531645 2.726713 2.148735 1.084185 2.154867 31 H 1.091481 2.010460 3.257792 3.899685 5.300951 32 H 1.098720 2.088463 2.714044 2.828301 4.171800 33 H 1.098734 2.088661 2.710724 2.823172 4.165097 6 7 8 9 10 6 C 0.000000 7 C 1.413910 0.000000 8 C 2.447293 1.416158 0.000000 9 O 3.690394 2.419417 1.339262 0.000000 10 H 3.808584 2.404827 1.887220 0.999336 0.000000 11 C 2.473665 1.450106 2.492594 2.887099 2.325492 12 N 3.669727 2.408469 2.877439 2.638238 1.738274 13 C 4.826947 3.708836 4.283986 3.928902 2.952439 14 C 5.205509 4.351398 5.192220 5.051240 4.127476 15 C 6.558794 5.729108 6.539794 6.290815 5.326244 16 C 7.465497 6.487030 7.115175 6.646434 5.647729 17 C 7.192547 6.058002 6.465113 5.820140 4.834222 18 C 5.989004 4.777708 5.094939 4.443557 3.460677 19 H 6.099042 4.801007 4.848019 4.014298 3.115095 20 H 8.093427 6.912040 7.190001 6.421068 5.473165 21 C 8.916859 7.981761 8.625354 8.130257 7.131181 22 H 9.583950 8.553813 9.061556 8.430229 7.440973 23 H 9.161591 8.338094 9.097357 8.711282 7.716550 24 H 9.329151 8.428681 9.091903 8.617190 7.628114 25 H 7.068500 6.393075 7.310711 7.170842 6.236415 26 H 4.679399 4.043115 5.046901 5.146908 4.334986 27 H 2.642247 2.171376 3.453121 3.978923 3.408481 28 H 1.087220 2.159275 3.425133 4.571619 4.510957 29 H 2.147180 3.415015 3.902746 5.241052 5.639429 30 H 3.388347 3.885261 3.416269 4.510745 5.282112 31 H 6.024257 5.646698 4.354701 4.441799 5.438851 32 H 5.107031 5.065014 4.031404 4.569333 5.523516 33 H 5.100217 5.060443 4.028813 4.568165 5.520735 11 12 13 14 15 11 C 0.000000 12 N 1.292817 0.000000 13 C 2.355471 1.407433 0.000000 14 C 2.934930 2.478868 1.406133 0.000000 15 C 4.297503 3.737567 2.427222 1.391406 0.000000 16 C 5.065339 4.240658 2.834423 2.437288 1.402516 17 C 4.733733 3.692772 2.426995 2.781162 2.399334 18 C 3.545856 2.407438 1.401856 2.412867 2.778260 19 H 3.797379 2.599713 2.146513 3.393776 3.864221 20 H 5.653356 4.551862 3.406020 3.868574 3.388682 21 C 6.550123 5.751146 4.344950 3.820973 2.534421 22 H 7.157427 6.227933 4.857016 4.596103 3.435001 23 H 6.892688 6.232082 4.846065 4.233566 2.945319 24 H 7.006859 6.247850 4.859368 4.128534 2.782711 25 H 4.994011 4.617830 3.407198 2.143559 1.087962 26 H 2.747562 2.734512 2.162861 1.086160 2.148139 27 H 1.097795 2.083437 2.606239 2.693501 3.979871 28 H 2.669073 3.960344 4.883661 5.001452 6.278387 29 H 4.619280 5.785577 6.973545 7.302573 8.640198 30 H 5.335112 6.146194 7.526506 8.205127 9.592847 31 H 6.846086 7.013413 8.357962 9.397948 10.690449 32 H 6.408190 6.850213 8.234860 9.068171 10.425488 33 H 6.403633 6.847281 8.243282 9.212580 10.554264 16 17 18 19 20 16 C 0.000000 17 C 1.400546 0.000000 18 C 2.435192 1.392537 0.000000 19 H 3.419920 2.159415 1.086012 0.000000 20 H 2.153851 1.087469 2.145187 2.478576 0.000000 21 C 1.510616 2.539230 3.824063 4.697525 2.742604 22 H 2.165082 2.656465 4.043542 4.730428 2.410788 23 H 2.167240 3.191527 4.411846 5.285930 3.383418 24 H 2.167909 3.333815 4.518632 5.440248 3.614005 25 H 2.155785 3.388552 3.865961 4.951828 4.292715 26 H 3.414988 3.866513 3.400225 4.293915 4.953804 27 H 4.928330 4.863790 3.889407 4.360203 5.852690 28 H 7.291769 7.198393 6.123981 6.394598 8.152389 29 H 9.594273 9.334431 8.117262 8.158745 10.220916 30 H 10.343871 9.801347 8.448307 8.208376 10.552858 31 H 11.084935 10.204094 8.833977 8.241700 10.690633 32 H 11.035461 10.346174 8.972978 8.575577 10.988615 33 H 11.049171 10.243480 8.851219 8.336764 10.806822 21 22 23 24 25 21 C 0.000000 22 H 1.094577 0.000000 23 H 1.098093 1.767968 0.000000 24 H 1.096398 1.770669 1.763886 0.000000 25 H 2.733711 3.779471 2.960759 2.646310 0.000000 26 H 4.681949 5.543963 5.016422 4.838512 2.460233 27 H 6.333166 7.064981 6.535653 6.757199 4.506878 28 H 8.675019 9.429066 8.816071 9.058527 6.659187 29 H 11.029585 11.719118 11.230595 11.418943 9.067129 30 H 11.847355 12.370119 12.217979 12.277230 10.206265 31 H 12.561111 12.809237 13.147707 13.025865 11.508878 32 H 12.536509 12.929441 13.078348 12.918664 11.121346 33 H 12.550341 12.891202 13.005047 13.071219 11.330532 26 27 28 29 30 26 H 0.000000 27 H 2.282553 0.000000 28 H 4.358900 2.368658 0.000000 29 H 6.680378 4.706212 2.487799 0.000000 30 H 7.779877 5.888608 4.292826 2.469185 0.000000 31 H 9.296389 7.788242 7.105151 5.975332 3.615704 32 H 8.764247 7.211218 6.132302 4.685046 2.332088 33 H 9.025593 7.201806 6.124666 4.678364 2.327989 31 32 33 31 H 0.000000 32 H 1.786094 0.000000 33 H 1.786021 1.789524 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.554360 -1.526269 -0.232257 2 8 0 4.138757 -1.484694 -0.212312 3 6 0 3.538722 -0.273216 -0.043161 4 6 0 4.202337 0.939701 0.110786 5 6 0 3.485117 2.138281 0.281750 6 6 0 2.105071 2.119368 0.297532 7 6 0 1.401578 0.903041 0.140094 8 6 0 2.119273 -0.305628 -0.031768 9 8 0 1.516464 -1.491996 -0.182679 10 1 0 0.532579 -1.321148 -0.144549 11 6 0 -0.048382 0.909982 0.159525 12 7 0 -0.754195 -0.164397 0.021996 13 6 0 -2.160580 -0.119021 -0.007858 14 6 0 -2.891839 0.944070 -0.566700 15 6 0 -4.282904 0.914025 -0.573511 16 6 0 -4.994526 -0.165738 -0.030595 17 6 0 -4.257000 -1.229360 0.504466 18 6 0 -2.864526 -1.216385 0.507364 19 1 0 -2.303035 -2.049549 0.919659 20 1 0 -4.781326 -2.087156 0.919021 21 6 0 -6.505106 -0.176030 -0.028639 22 1 0 -6.897719 -1.166397 0.222613 23 1 0 -6.909228 0.534587 0.704516 24 1 0 -6.910728 0.107698 -1.006932 25 1 0 -4.828804 1.741195 -1.022338 26 1 0 -2.368824 1.775561 -1.030188 27 1 0 -0.526805 1.886012 0.313246 28 1 0 1.539366 3.038359 0.429744 29 1 0 4.026756 3.071799 0.399418 30 1 0 5.286077 0.969029 0.100515 31 1 0 5.819878 -2.575771 -0.371461 32 1 0 5.965668 -0.935020 -1.061977 33 1 0 5.984171 -1.165840 0.712503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3490749 0.1575133 0.1431427 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3230373971 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000533 -0.000021 0.000005 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) = -785.818087913 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003376 0.000010091 -0.000005156 2 8 0.000032184 -0.000045975 0.000021848 3 6 -0.000085389 0.000108886 -0.000015972 4 6 0.000034972 -0.000026376 0.000010518 5 6 0.000006000 0.000083340 -0.000023428 6 6 -0.000020608 -0.000090841 0.000032218 7 6 0.000014803 -0.000011309 -0.000176584 8 6 0.000164678 -0.000055976 -0.000066134 9 8 -0.000032163 0.000008774 0.000303406 10 1 -0.000160913 0.000021729 -0.000234464 11 6 -0.000120521 0.000108870 0.000255074 12 7 0.000038156 -0.000090995 -0.000287836 13 6 0.000187726 0.000043504 0.000283371 14 6 -0.000015623 -0.000035310 -0.000272851 15 6 -0.000027472 -0.000031921 0.000171905 16 6 0.000180055 0.000120285 0.000041028 17 6 -0.000151847 -0.000113070 -0.000207766 18 6 -0.000210704 -0.000076874 0.000195232 19 1 -0.000058206 -0.000027481 -0.000032693 20 1 -0.000078779 -0.000048059 0.000016936 21 6 -0.000022091 0.000061989 0.000001626 22 1 -0.000012939 -0.000030247 0.000021980 23 1 -0.000028040 -0.000044149 0.000006603 24 1 0.000021218 -0.000001659 -0.000022723 25 1 0.000089505 0.000050832 -0.000001810 26 1 0.000151111 0.000063274 -0.000090228 27 1 0.000096599 0.000089445 0.000068452 28 1 0.000011674 0.000009926 0.000006274 29 1 -0.000000609 -0.000053058 0.000000588 30 1 -0.000009018 -0.000021492 -0.000005272 31 1 -0.000000761 0.000023414 0.000003538 32 1 0.000013778 0.000003372 -0.000010271 33 1 -0.000010150 -0.000002939 0.000012588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303406 RMS 0.000100699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406125 RMS 0.000078907 Search for a local minimum. Step number 17 out of a maximum of 167 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 3 4 6 8 5 9 10 11 12 13 14 15 16 17 DE= -1.62D-06 DEPred=-1.07D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.8760D-01 4.1002D-01 Trust test= 1.52D+00 RLast= 1.37D-01 DXMaxT set to 1.88D-01 ITU= 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00691 0.01452 0.01471 0.01730 Eigenvalues --- 0.01856 0.01936 0.01952 0.01973 0.01995 Eigenvalues --- 0.02041 0.02053 0.02066 0.02092 0.02094 Eigenvalues --- 0.02102 0.02116 0.02128 0.02138 0.02148 Eigenvalues --- 0.02159 0.02186 0.02271 0.02715 0.03329 Eigenvalues --- 0.07011 0.07096 0.07330 0.10030 0.10649 Eigenvalues --- 0.15940 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16051 0.16185 0.16476 0.20970 Eigenvalues --- 0.21916 0.22105 0.22985 0.23434 0.24107 Eigenvalues --- 0.24820 0.24942 0.24966 0.25001 0.25034 Eigenvalues --- 0.25585 0.31325 0.32869 0.33383 0.33602 Eigenvalues --- 0.33770 0.33796 0.34047 0.34267 0.34487 Eigenvalues --- 0.34618 0.34686 0.34883 0.35078 0.35244 Eigenvalues --- 0.35290 0.35492 0.35942 0.38396 0.40369 Eigenvalues --- 0.40498 0.41296 0.42091 0.42674 0.43025 Eigenvalues --- 0.43780 0.44495 0.45582 0.46138 0.47218 Eigenvalues --- 0.47760 0.48159 0.48844 0.52360 0.61774 Eigenvalues --- 0.67013 0.81186 1.35942 Eigenvalue 1 is 4.94D-05 Eigenvector: D64 D65 D63 D61 D62 1 -0.41942 -0.41848 -0.41084 -0.39924 -0.39830 D60 D59 D55 D58 D53 1 -0.39066 0.02831 -0.02695 0.02677 -0.02666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.01355429D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.07808 -2.00000 0.92192 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01666416 RMS(Int)= 0.00046780 Iteration 2 RMS(Cart)= 0.00048489 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67652 0.00000 -0.00001 0.00000 -0.00001 2.67651 R2 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R3 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 R4 2.07631 -0.00001 -0.00001 -0.00001 -0.00002 2.07629 R5 2.57470 -0.00005 0.00004 0.00002 0.00006 2.57476 R6 2.62886 0.00003 -0.00006 -0.00001 -0.00007 2.62880 R7 2.68316 0.00000 0.00003 0.00001 0.00004 2.68320 R8 2.65923 -0.00002 0.00002 0.00001 0.00003 2.65926 R9 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R10 2.60833 0.00001 -0.00003 -0.00001 -0.00005 2.60828 R11 2.05161 0.00001 -0.00001 -0.00000 -0.00001 2.05161 R12 2.67190 -0.00000 0.00003 0.00001 0.00004 2.67194 R13 2.05455 0.00001 -0.00001 -0.00000 -0.00001 2.05454 R14 2.67615 0.00005 0.00010 0.00002 0.00013 2.67628 R15 2.74030 0.00014 -0.00013 -0.00004 -0.00017 2.74013 R16 2.53084 0.00021 -0.00016 -0.00005 -0.00022 2.53062 R17 1.88847 -0.00025 0.00034 0.00009 0.00043 1.88890 R18 2.44307 -0.00016 0.00006 0.00004 0.00011 2.44318 R19 2.07453 0.00010 -0.00008 -0.00002 -0.00010 2.07443 R20 2.65966 0.00011 -0.00025 -0.00005 -0.00030 2.65936 R21 2.65721 -0.00007 -0.00005 -0.00009 -0.00014 2.65707 R22 2.64912 0.00026 -0.00003 0.00011 0.00009 2.64921 R23 2.62938 0.00015 -0.00001 0.00010 0.00009 2.62946 R24 2.05254 0.00019 -0.00014 -0.00004 -0.00018 2.05237 R25 2.65037 0.00010 -0.00014 -0.00012 -0.00027 2.65011 R26 2.05595 0.00008 -0.00010 -0.00005 -0.00015 2.05580 R27 2.64665 0.00029 -0.00007 0.00007 0.00000 2.64665 R28 2.85465 0.00001 -0.00006 -0.00004 -0.00010 2.85455 R29 2.63151 -0.00012 -0.00004 -0.00010 -0.00014 2.63138 R30 2.05502 0.00009 -0.00006 0.00001 -0.00005 2.05497 R31 2.05227 0.00007 -0.00006 -0.00001 -0.00007 2.05219 R32 2.06845 0.00003 0.00005 0.00007 0.00013 2.06858 R33 2.07509 0.00002 0.00022 0.00014 0.00035 2.07545 R34 2.07189 -0.00000 -0.00029 -0.00021 -0.00050 2.07140 A1 1.84747 -0.00001 0.00001 0.00001 0.00002 1.84749 A2 1.94872 0.00001 -0.00001 0.00000 -0.00000 1.94872 A3 1.94899 -0.00002 0.00002 0.00000 0.00002 1.94901 A4 1.90715 -0.00001 -0.00002 -0.00003 -0.00005 1.90710 A5 1.90702 0.00001 0.00001 0.00002 0.00003 1.90705 A6 1.90326 0.00000 -0.00001 -0.00000 -0.00002 1.90325 A7 2.05784 -0.00000 -0.00003 0.00003 -0.00001 2.05784 A8 2.18820 -0.00001 -0.00002 0.00001 -0.00000 2.18820 A9 2.00531 -0.00000 -0.00003 -0.00003 -0.00006 2.00525 A10 2.08967 0.00001 0.00005 0.00001 0.00006 2.08974 A11 2.10940 0.00001 -0.00001 0.00000 -0.00001 2.10939 A12 2.09367 -0.00001 0.00002 0.00001 0.00003 2.09370 A13 2.08011 0.00000 -0.00001 -0.00001 -0.00002 2.08009 A14 2.09360 -0.00001 0.00001 -0.00001 0.00000 2.09360 A15 2.08434 0.00001 -0.00002 -0.00001 -0.00002 2.08432 A16 2.10524 -0.00000 0.00001 0.00001 0.00002 2.10526 A17 2.10364 0.00001 0.00003 0.00001 0.00004 2.10368 A18 2.10604 -0.00001 -0.00001 -0.00000 -0.00001 2.10603 A19 2.07351 -0.00000 -0.00002 -0.00001 -0.00003 2.07348 A20 2.08929 0.00000 -0.00003 -0.00000 -0.00003 2.08926 A21 2.08506 -0.00011 -0.00001 0.00002 0.00001 2.08507 A22 2.10883 0.00010 0.00004 -0.00002 0.00002 2.10885 A23 2.08075 -0.00002 -0.00004 -0.00002 -0.00006 2.08069 A24 2.05928 -0.00013 0.00007 0.00003 0.00010 2.05938 A25 2.14315 0.00016 -0.00003 -0.00001 -0.00004 2.14311 A26 1.86231 0.00025 -0.00025 -0.00005 -0.00030 1.86201 A27 2.14182 0.00008 -0.00001 0.00002 0.00002 2.14183 A28 2.02850 -0.00002 0.00004 0.00002 0.00006 2.02856 A29 2.11277 -0.00006 -0.00004 -0.00004 -0.00007 2.11270 A30 2.11883 -0.00041 0.00040 0.00013 0.00053 2.11936 A31 2.15612 -0.00027 0.00031 0.00007 0.00038 2.15650 A32 2.05867 0.00009 -0.00009 0.00001 -0.00008 2.05859 A33 2.06774 0.00018 -0.00023 -0.00008 -0.00032 2.06743 A34 2.10081 -0.00009 0.00010 0.00002 0.00012 2.10092 A35 2.09203 0.00003 -0.00002 -0.00001 -0.00003 2.09199 A36 2.08961 0.00006 -0.00009 -0.00002 -0.00011 2.08950 A37 2.11998 -0.00004 0.00008 0.00004 0.00012 2.12010 A38 2.07973 -0.00004 0.00010 0.00004 0.00013 2.07986 A39 2.08338 0.00008 -0.00018 -0.00008 -0.00025 2.08313 A40 2.05484 0.00009 -0.00013 -0.00003 -0.00016 2.05469 A41 2.10962 0.00000 0.00025 0.00025 0.00050 2.11012 A42 2.11872 -0.00009 -0.00012 -0.00022 -0.00034 2.11838 A43 2.11799 -0.00006 0.00003 -0.00001 0.00002 2.11801 A44 2.08378 0.00006 0.00001 0.00004 0.00005 2.08382 A45 2.08138 0.00000 -0.00004 -0.00003 -0.00006 2.08132 A46 2.10442 -0.00007 0.00014 0.00007 0.00021 2.10463 A47 2.07196 0.00005 -0.00006 -0.00004 -0.00010 2.07186 A48 2.10672 0.00003 -0.00007 -0.00003 -0.00010 2.10663 A49 1.94458 0.00002 0.00012 0.00014 0.00026 1.94485 A50 1.94386 -0.00000 -0.00025 -0.00018 -0.00043 1.94343 A51 1.94661 -0.00003 0.00012 0.00004 0.00017 1.94678 A52 1.87577 -0.00004 -0.00056 -0.00046 -0.00103 1.87474 A53 1.88206 0.00002 0.00044 0.00029 0.00073 1.88279 A54 1.86724 0.00002 0.00012 0.00017 0.00029 1.86753 D1 3.13711 0.00003 -0.00202 -0.00094 -0.00295 3.13415 D2 -1.07248 0.00003 -0.00204 -0.00096 -0.00300 -1.07548 D3 1.06352 0.00003 -0.00205 -0.00096 -0.00301 1.06052 D4 0.00226 -0.00001 0.00183 0.00100 0.00283 0.00509 D5 -3.14054 -0.00000 0.00145 0.00085 0.00230 -3.13824 D6 -3.13986 -0.00002 0.00014 -0.00004 0.00010 -3.13976 D7 0.00104 -0.00002 0.00028 0.00004 0.00031 0.00135 D8 0.00299 -0.00003 0.00054 0.00012 0.00066 0.00365 D9 -3.13929 -0.00003 0.00068 0.00019 0.00087 -3.13842 D10 3.14016 0.00003 -0.00048 -0.00005 -0.00053 3.13963 D11 0.00128 0.00000 -0.00036 -0.00008 -0.00044 0.00085 D12 -0.00257 0.00004 -0.00084 -0.00019 -0.00103 -0.00360 D13 -3.14144 0.00001 -0.00072 -0.00022 -0.00094 3.14080 D14 -0.00050 0.00000 -0.00002 -0.00002 -0.00004 -0.00055 D15 -3.14118 -0.00002 0.00030 0.00006 0.00036 -3.14082 D16 -3.14141 0.00000 -0.00016 -0.00010 -0.00025 3.14152 D17 0.00110 -0.00002 0.00016 -0.00001 0.00015 0.00124 D18 -0.00240 0.00001 -0.00020 0.00000 -0.00019 -0.00260 D19 3.14062 0.00001 -0.00026 -0.00008 -0.00034 3.14027 D20 3.13826 0.00003 -0.00052 -0.00008 -0.00060 3.13766 D21 -0.00190 0.00003 -0.00058 -0.00017 -0.00075 -0.00265 D22 0.00278 -0.00000 -0.00012 -0.00008 -0.00019 0.00259 D23 -3.14094 0.00000 -0.00026 -0.00007 -0.00033 -3.14128 D24 -3.14022 0.00000 -0.00005 0.00001 -0.00004 -3.14026 D25 -0.00075 0.00001 -0.00020 0.00001 -0.00019 -0.00094 D26 -0.00028 -0.00003 0.00063 0.00017 0.00080 0.00052 D27 3.13846 0.00000 0.00050 0.00020 0.00071 3.13917 D28 -3.13971 -0.00003 0.00078 0.00016 0.00094 -3.13877 D29 -0.00097 0.00000 0.00065 0.00020 0.00085 -0.00012 D30 -3.14117 0.00010 -0.00129 -0.00033 -0.00163 3.14038 D31 -0.01418 0.00009 -0.00186 0.00009 -0.00177 -0.01595 D32 -0.00174 0.00011 -0.00144 -0.00033 -0.00177 -0.00351 D33 3.12526 0.00009 -0.00200 0.00009 -0.00191 3.12335 D34 3.13687 0.00000 0.00084 0.00034 0.00117 3.13805 D35 -0.00190 -0.00002 0.00097 0.00030 0.00127 -0.00063 D36 -3.09707 -0.00003 -0.00021 0.00017 -0.00004 -3.09711 D37 0.05981 -0.00001 0.00038 -0.00027 0.00011 0.05992 D38 0.59315 -0.00006 -0.00025 -0.00006 -0.00031 0.59284 D39 -2.58801 -0.00004 -0.00056 -0.00014 -0.00070 -2.58871 D40 3.12945 0.00000 -0.00025 -0.00005 -0.00030 3.12916 D41 0.02933 0.00000 0.00020 0.00012 0.00032 0.02965 D42 0.02762 -0.00001 0.00006 0.00003 0.00009 0.02771 D43 -3.07250 -0.00001 0.00051 0.00020 0.00071 -3.07179 D44 -3.14103 0.00000 0.00022 0.00006 0.00029 -3.14074 D45 0.01384 0.00000 -0.00027 -0.00022 -0.00049 0.01335 D46 -0.03695 0.00001 -0.00006 -0.00001 -0.00007 -0.03703 D47 3.11792 0.00000 -0.00055 -0.00030 -0.00085 3.11707 D48 -0.00104 -0.00000 0.00031 0.00013 0.00043 -0.00061 D49 -3.12814 0.00001 0.00033 0.00015 0.00048 -3.12767 D50 3.09913 0.00000 -0.00013 -0.00004 -0.00018 3.09896 D51 -0.02796 0.00001 -0.00011 -0.00002 -0.00013 -0.02810 D52 -0.01631 0.00001 -0.00066 -0.00030 -0.00096 -0.01727 D53 3.12731 0.00001 -0.00239 -0.00141 -0.00380 3.12351 D54 3.11076 0.00000 -0.00068 -0.00032 -0.00100 3.10976 D55 -0.02881 -0.00000 -0.00241 -0.00143 -0.00384 -0.03265 D56 0.00689 -0.00001 0.00067 0.00032 0.00098 0.00787 D57 -3.12579 -0.00001 0.00079 0.00039 0.00118 -3.12461 D58 -3.13674 -0.00001 0.00241 0.00143 0.00384 -3.13290 D59 0.01376 -0.00001 0.00253 0.00150 0.00404 0.01780 D60 2.92319 0.00001 -0.03432 -0.02379 -0.05811 2.86507 D61 -1.26575 -0.00002 -0.03512 -0.02441 -0.05953 -1.32528 D62 0.81904 -0.00002 -0.03505 -0.02429 -0.05934 0.75970 D63 -0.21630 0.00000 -0.03611 -0.02495 -0.06106 -0.27736 D64 1.87794 -0.00003 -0.03692 -0.02556 -0.06248 1.81547 D65 -2.32045 -0.00002 -0.03685 -0.02544 -0.06229 -2.38274 D66 0.01999 0.00000 -0.00031 -0.00017 -0.00048 0.01951 D67 -3.13515 0.00000 0.00019 0.00012 0.00031 -3.13483 D68 -3.13050 -0.00000 -0.00044 -0.00024 -0.00067 -3.13118 D69 -0.00246 0.00000 0.00006 0.00005 0.00012 -0.00234 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.109153 0.001800 NO RMS Displacement 0.016668 0.001200 NO Predicted change in Energy=-1.318650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094812 0.272807 -0.040121 2 8 0 0.052382 0.243569 1.375291 3 6 0 1.223456 0.050812 2.044505 4 6 0 2.471249 -0.115894 1.452578 5 6 0 3.622417 -0.311393 2.237986 6 6 0 3.521248 -0.338815 3.614242 7 6 0 2.267744 -0.168625 4.245875 8 6 0 1.106571 0.028407 3.459397 9 8 0 -0.110904 0.193260 3.992216 10 1 0 0.001142 0.145467 4.984328 11 6 0 2.188146 -0.201121 5.693339 12 7 0 1.076121 -0.051328 6.335586 13 6 0 1.037572 -0.034783 7.742233 14 6 0 2.063941 0.498555 8.541684 15 6 0 1.950149 0.493681 9.928466 16 6 0 0.820639 -0.036547 10.568561 17 6 0 -0.205877 -0.545495 9.763099 18 6 0 -0.108950 -0.536413 8.374042 19 1 0 -0.914066 -0.928145 7.759489 20 1 0 -1.101075 -0.948653 10.230657 21 6 0 0.720830 -0.056264 12.075695 22 1 0 -0.307321 -0.235010 12.406148 23 1 0 1.347284 -0.848257 12.507575 24 1 0 1.055061 0.891373 12.513627 25 1 0 2.750149 0.923253 10.527596 26 1 0 2.933020 0.952251 8.074352 27 1 0 3.131196 -0.376102 6.227263 28 1 0 4.402875 -0.490292 4.232160 29 1 0 4.584690 -0.438281 1.751575 30 1 0 2.565168 -0.096469 0.372646 31 1 0 -0.935232 0.427842 -0.366160 32 1 0 0.720163 1.096999 -0.410036 33 1 0 0.467605 -0.674043 -0.454487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416349 0.000000 3 C 2.380921 1.362505 0.000000 4 C 2.833141 2.446652 1.391099 0.000000 5 C 4.239700 3.714482 2.433853 1.407222 0.000000 6 C 5.046673 4.169545 2.809934 2.413500 1.380242 7 C 4.825582 3.649381 2.446368 2.801197 2.426343 8 C 3.651028 2.345444 1.419888 2.431150 2.817231 9 O 4.038364 2.622497 2.365246 3.634949 4.155681 10 H 5.026935 3.610734 3.185211 4.317754 4.567795 11 C 6.122026 4.837848 3.782603 4.251054 3.742827 12 N 6.458921 5.073414 4.294824 5.078811 4.831312 13 C 7.845281 6.448724 5.701402 6.451494 6.087255 14 C 8.807712 7.447723 6.566599 7.127333 6.543811 15 C 10.142178 8.764752 7.929757 8.513742 7.911264 16 C 10.637981 9.229566 8.534015 9.264554 8.793405 17 C 9.841907 8.428799 7.872437 8.741643 8.446180 18 C 8.455441 7.043928 6.494858 7.398711 7.185048 19 H 7.955755 6.562387 6.179677 7.203974 7.172660 20 H 10.412060 9.009405 8.568283 9.513657 9.305927 21 C 12.136439 10.725454 10.044345 10.766528 10.259863 22 H 12.463114 11.047092 10.478007 11.301122 10.901385 23 H 12.659784 11.260400 10.502356 11.136095 10.532279 24 H 12.605605 11.202123 10.504162 11.196740 10.659585 25 H 10.915609 9.565804 8.663416 9.138575 8.426317 26 H 8.623324 7.326508 6.332002 6.723247 6.011258 27 H 6.994341 5.779682 4.617054 4.827096 4.019927 28 H 6.115072 5.256144 3.897093 3.405500 2.148918 29 H 4.886186 4.598731 3.409239 2.158695 1.085663 30 H 2.531679 2.726723 2.148719 1.084182 2.154869 31 H 1.091480 2.010470 3.257820 3.899689 5.300963 32 H 1.098723 2.088460 2.715251 2.829619 4.173568 33 H 1.098726 2.088662 2.709555 2.821882 4.163384 6 7 8 9 10 6 C 0.000000 7 C 1.413930 0.000000 8 C 2.447344 1.416224 0.000000 9 O 3.690325 2.419353 1.339148 0.000000 10 H 3.808255 2.404465 1.887086 0.999563 0.000000 11 C 2.473613 1.450015 2.492586 2.887038 2.325039 12 N 3.669742 2.408447 2.877455 2.638226 1.737874 13 C 4.827151 3.708875 4.283858 3.928566 2.951731 14 C 5.206209 4.352085 5.192999 5.051814 4.127299 15 C 6.559788 5.729865 6.540410 6.291046 5.325822 16 C 7.466405 6.487520 7.115208 6.645968 5.646978 17 C 7.193234 6.058101 6.464406 5.818752 4.832901 18 C 5.989413 4.777625 5.094139 4.442165 3.459370 19 H 6.099376 4.800653 4.846520 4.011853 3.113160 20 H 8.094117 6.911947 7.188763 6.418922 5.471376 21 C 8.917306 7.981957 8.625344 8.129986 7.130647 22 H 9.589908 8.557186 9.061614 8.427114 7.437965 23 H 9.169352 8.340554 9.093735 8.701863 7.707064 24 H 9.316356 8.423178 9.095408 8.629095 7.639206 25 H 7.069785 6.394133 7.311740 7.171451 6.236170 26 H 4.680324 4.044279 5.048486 5.148337 4.335327 27 H 2.642236 2.171289 3.453088 3.978797 3.407955 28 H 1.087214 2.159270 3.425177 4.571545 4.510566 29 H 2.147168 3.415038 3.902789 5.240985 5.639181 30 H 3.388328 3.885302 3.416304 4.510720 5.282081 31 H 6.024249 5.646741 4.354698 4.441845 5.439141 32 H 5.109056 5.066983 4.032829 4.570256 5.524633 33 H 5.098203 5.058591 4.027431 4.567281 5.519954 11 12 13 14 15 11 C 0.000000 12 N 1.292873 0.000000 13 C 2.355729 1.407273 0.000000 14 C 2.935651 2.478917 1.406060 0.000000 15 C 4.298336 3.737612 2.427279 1.391451 0.000000 16 C 5.066059 4.240704 2.834641 2.437286 1.402375 17 C 4.734225 3.692637 2.427116 2.781002 2.399100 18 C 3.546159 2.407282 1.401901 2.412616 2.777987 19 H 3.797534 2.599452 2.146458 3.393497 3.863906 20 H 5.653764 4.551589 3.406058 3.868381 3.388454 21 C 6.550456 5.751096 4.345075 3.821126 2.534612 22 H 7.161726 6.228915 4.858079 4.592939 3.430171 23 H 6.896351 6.229131 4.844187 4.249211 2.969183 24 H 6.999554 6.249586 4.860480 4.116853 2.764489 25 H 4.995008 4.617914 3.407198 2.143617 1.087883 26 H 2.748514 2.734694 2.162698 1.086065 2.148037 27 H 1.097741 2.083397 2.606701 2.694550 3.981242 28 H 2.669023 3.960352 4.883991 5.002042 6.279487 29 H 4.619217 5.785581 6.973725 7.303247 8.641232 30 H 5.335060 6.146214 7.526498 8.206002 9.593759 31 H 6.846065 7.013454 8.357752 9.399453 10.691542 32 H 6.410248 6.851918 8.236576 9.071779 10.428878 33 H 6.401537 6.845667 8.241343 9.211643 10.553067 16 17 18 19 20 16 C 0.000000 17 C 1.400547 0.000000 18 C 2.435141 1.392464 0.000000 19 H 3.419799 2.159260 1.085975 0.000000 20 H 2.153857 1.087441 2.145059 2.478319 0.000000 21 C 1.510564 2.538943 3.823782 4.697094 2.742236 22 H 2.165274 2.663157 4.048219 4.737089 2.423240 23 H 2.167027 3.167984 4.393627 5.259696 3.344981 24 H 2.167780 3.349621 4.530966 5.458015 3.639584 25 H 2.155436 3.388181 3.865600 4.951420 4.292335 26 H 3.414814 3.866236 3.399929 4.293611 4.953485 27 H 4.929588 4.864862 3.890103 4.360803 5.853811 28 H 7.293029 7.199648 6.124857 6.395594 8.153866 29 H 9.595244 9.335177 8.117694 8.159124 10.221704 30 H 10.344257 9.801067 8.447887 8.207448 10.552154 31 H 11.084532 10.202021 8.831968 8.238041 10.687132 32 H 11.037419 10.346401 8.973043 8.573976 10.987537 33 H 11.047109 10.240565 8.848406 8.333246 10.803170 21 22 23 24 25 21 C 0.000000 22 H 1.094644 0.000000 23 H 1.098279 1.767506 0.000000 24 H 1.096135 1.770982 1.764013 0.000000 25 H 2.733898 3.770764 3.004429 2.611257 0.000000 26 H 4.682054 5.538399 5.040819 4.820540 2.460221 27 H 6.333743 7.072618 6.545807 6.740563 4.508478 28 H 8.675648 9.437436 8.828775 9.038780 6.660489 29 H 11.030086 11.725742 11.240125 11.403860 9.068509 30 H 11.847554 12.372371 12.219040 12.274350 10.207696 31 H 12.560917 12.804902 13.136642 13.040899 11.510924 32 H 12.538879 12.926120 13.078302 12.929637 11.125773 33 H 12.547957 12.891439 12.993046 13.075459 11.329939 26 27 28 29 30 26 H 0.000000 27 H 2.283753 0.000000 28 H 4.359339 2.368680 0.000000 29 H 6.681249 4.706198 2.487783 0.000000 30 H 7.781478 5.888559 4.292798 2.469159 0.000000 31 H 9.299495 7.788157 7.105133 5.975325 3.615735 32 H 8.769409 7.213657 6.134481 4.686600 2.332595 33 H 9.025752 7.199255 6.122482 4.676824 2.327555 31 32 33 31 H 0.000000 32 H 1.786065 0.000000 33 H 1.786030 1.789511 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.554097 -1.527368 -0.228233 2 8 0 4.138477 -1.485006 -0.211841 3 6 0 3.538694 -0.273299 -0.043184 4 6 0 4.202560 0.939502 0.110279 5 6 0 3.485583 2.138299 0.280871 6 6 0 2.105557 2.119675 0.296708 7 6 0 1.401747 0.903482 0.139469 8 6 0 2.119208 -0.305389 -0.032494 9 8 0 1.516136 -1.491420 -0.184000 10 1 0 0.532102 -1.319781 -0.147357 11 6 0 -0.048113 0.910707 0.159375 12 7 0 -0.754253 -0.163325 0.020291 13 6 0 -2.160500 -0.118327 -0.009068 14 6 0 -2.892666 0.945338 -0.565444 15 6 0 -4.283757 0.914388 -0.572061 16 6 0 -4.994646 -0.166580 -0.030948 17 6 0 -4.256278 -1.231130 0.501102 18 6 0 -2.863886 -1.217214 0.503789 19 1 0 -2.301861 -2.051255 0.913477 20 1 0 -4.779869 -2.090489 0.913269 21 6 0 -6.505163 -0.176176 -0.024081 22 1 0 -6.897900 -1.179910 0.167024 23 1 0 -6.905698 0.487193 0.754205 24 1 0 -6.914200 0.168658 -0.980790 25 1 0 -4.830367 1.741812 -1.019360 26 1 0 -2.370424 1.777850 -1.027748 27 1 0 -0.526305 1.886489 0.314993 28 1 0 1.540062 3.038784 0.428953 29 1 0 4.027432 3.071779 0.397832 30 1 0 5.286299 0.968654 0.099725 31 1 0 5.819420 -2.577294 -0.364573 32 1 0 5.967747 -0.938122 -1.058219 33 1 0 5.981803 -1.165128 0.716780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3490070 0.1575206 0.1431318 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3260644621 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000516 -0.000012 0.000003 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) = -785.818090819 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007474 0.000027533 -0.000007454 2 8 0.000041314 -0.000078895 0.000030208 3 6 -0.000123395 0.000152615 -0.000014058 4 6 0.000054387 -0.000037289 0.000012386 5 6 0.000003691 0.000111293 -0.000037594 6 6 -0.000028711 -0.000126067 0.000049189 7 6 -0.000001705 -0.000007791 -0.000245184 8 6 0.000267287 -0.000059940 -0.000095641 9 8 -0.000053382 0.000020835 0.000474898 10 1 -0.000216294 -0.000008778 -0.000347274 11 6 -0.000174364 0.000130990 0.000360139 12 7 0.000036943 -0.000069600 -0.000434876 13 6 0.000283919 0.000040390 0.000401620 14 6 -0.000033462 -0.000042035 -0.000382812 15 6 -0.000052033 -0.000054464 0.000244364 16 6 0.000300280 0.000176200 0.000061660 17 6 -0.000222773 -0.000157659 -0.000307949 18 6 -0.000299123 -0.000091851 0.000271846 19 1 -0.000080756 -0.000041410 -0.000047468 20 1 -0.000109458 -0.000070216 0.000026301 21 6 -0.000018293 0.000037556 0.000002352 22 1 -0.000027207 -0.000031423 0.000033300 23 1 -0.000048697 -0.000039201 -0.000001489 24 1 0.000019144 0.000015179 -0.000025549 25 1 0.000127292 0.000066902 0.000000544 26 1 0.000206594 0.000093428 -0.000121579 27 1 0.000133319 0.000103623 0.000089356 28 1 0.000016681 0.000015558 0.000008897 29 1 0.000000722 -0.000069735 0.000001266 30 1 -0.000012586 -0.000029623 -0.000007261 31 1 -0.000001747 0.000029586 0.000005264 32 1 0.000020800 0.000001755 -0.000012270 33 1 -0.000015862 -0.000007464 0.000014867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474898 RMS 0.000145414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551191 RMS 0.000105227 Search for a local minimum. Step number 18 out of a maximum of 167 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 3 4 6 8 5 9 10 11 12 13 14 15 16 17 18 DE= -2.91D-06 DEPred=-1.32D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.1551D-01 4.4588D-01 Trust test= 2.20D+00 RLast= 1.49D-01 DXMaxT set to 3.16D-01 ITU= 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00690 0.01456 0.01469 0.01671 Eigenvalues --- 0.01783 0.01935 0.01948 0.01979 0.02003 Eigenvalues --- 0.02032 0.02053 0.02059 0.02094 0.02100 Eigenvalues --- 0.02101 0.02115 0.02128 0.02140 0.02148 Eigenvalues --- 0.02160 0.02192 0.02266 0.02593 0.03321 Eigenvalues --- 0.07010 0.07087 0.07560 0.10030 0.10649 Eigenvalues --- 0.15941 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16058 0.16179 0.16474 0.20926 Eigenvalues --- 0.21918 0.22105 0.22988 0.23435 0.24114 Eigenvalues --- 0.24802 0.24946 0.24999 0.25002 0.25066 Eigenvalues --- 0.25890 0.31325 0.32744 0.33411 0.33601 Eigenvalues --- 0.33770 0.33796 0.34080 0.34279 0.34470 Eigenvalues --- 0.34618 0.34683 0.34881 0.35078 0.35214 Eigenvalues --- 0.35286 0.35492 0.35912 0.38104 0.40348 Eigenvalues --- 0.40501 0.41301 0.42103 0.42633 0.43024 Eigenvalues --- 0.43769 0.44446 0.45901 0.46136 0.47220 Eigenvalues --- 0.47701 0.48158 0.48794 0.52354 0.62377 Eigenvalues --- 0.67598 0.77403 1.46564 Eigenvalue 1 is 1.16D-05 Eigenvector: D64 D65 D63 D61 D62 1 0.42004 0.41852 0.41074 0.40114 0.39961 D60 D59 D55 D58 D53 1 0.39183 -0.02602 0.02485 -0.02463 0.02437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.82621853D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05655545 RMS(Int)= 0.01793341 Iteration 2 RMS(Cart)= 0.02397041 RMS(Int)= 0.00099235 Iteration 3 RMS(Cart)= 0.00104001 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000635 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67651 0.00000 -0.00005 0.00000 -0.00005 2.67646 R2 2.06260 0.00000 -0.00001 0.00000 -0.00001 2.06259 R3 2.07629 0.00002 0.00001 0.00003 0.00004 2.07633 R4 2.07629 -0.00000 -0.00005 -0.00003 -0.00008 2.07621 R5 2.57476 -0.00006 0.00029 0.00001 0.00030 2.57506 R6 2.62880 0.00005 -0.00031 -0.00002 -0.00033 2.62846 R7 2.68320 -0.00000 0.00019 0.00004 0.00022 2.68342 R8 2.65926 -0.00002 0.00015 -0.00000 0.00015 2.65941 R9 2.04881 0.00001 -0.00002 -0.00000 -0.00002 2.04879 R10 2.60828 0.00002 -0.00021 -0.00002 -0.00023 2.60805 R11 2.05161 0.00001 -0.00004 -0.00000 -0.00004 2.05157 R12 2.67194 -0.00001 0.00017 0.00001 0.00018 2.67212 R13 2.05454 0.00002 -0.00005 -0.00000 -0.00005 2.05449 R14 2.67628 0.00001 0.00054 0.00011 0.00065 2.67693 R15 2.74013 0.00017 -0.00088 0.00006 -0.00082 2.73931 R16 2.53062 0.00030 -0.00101 -0.00003 -0.00104 2.52958 R17 1.88890 -0.00037 0.00207 0.00000 0.00207 1.89097 R18 2.44318 -0.00023 0.00049 0.00003 0.00052 2.44370 R19 2.07443 0.00014 -0.00050 0.00001 -0.00048 2.07395 R20 2.65936 0.00015 -0.00147 0.00001 -0.00146 2.65790 R21 2.65707 -0.00009 -0.00033 -0.00026 -0.00059 2.65647 R22 2.64921 0.00035 -0.00002 0.00042 0.00040 2.64961 R23 2.62946 0.00021 0.00004 0.00033 0.00037 2.62983 R24 2.05237 0.00026 -0.00087 0.00003 -0.00084 2.05153 R25 2.65011 0.00013 -0.00096 -0.00025 -0.00120 2.64890 R26 2.05580 0.00012 -0.00065 -0.00005 -0.00070 2.05510 R27 2.64665 0.00041 -0.00035 0.00031 -0.00003 2.64662 R28 2.85455 0.00001 -0.00040 -0.00007 -0.00046 2.85409 R29 2.63138 -0.00018 -0.00032 -0.00029 -0.00061 2.63076 R30 2.05497 0.00013 -0.00031 0.00006 -0.00025 2.05471 R31 2.05219 0.00010 -0.00034 0.00001 -0.00033 2.05186 R32 2.06858 0.00004 0.00040 0.00018 0.00057 2.06915 R33 2.07545 -0.00000 0.00134 0.00035 0.00169 2.07714 R34 2.07140 0.00001 -0.00186 -0.00049 -0.00235 2.06904 A1 1.84749 -0.00001 0.00009 0.00001 0.00010 1.84759 A2 1.94872 0.00002 -0.00004 0.00003 -0.00000 1.94871 A3 1.94901 -0.00002 0.00012 -0.00003 0.00009 1.94909 A4 1.90710 -0.00001 -0.00013 -0.00011 -0.00025 1.90686 A5 1.90705 0.00001 0.00004 0.00010 0.00014 1.90718 A6 1.90325 0.00001 -0.00007 0.00000 -0.00007 1.90317 A7 2.05784 -0.00000 -0.00007 0.00004 -0.00003 2.05781 A8 2.18820 -0.00000 -0.00002 0.00000 -0.00002 2.18818 A9 2.00525 0.00000 -0.00027 -0.00005 -0.00031 2.00494 A10 2.08974 0.00000 0.00028 0.00004 0.00032 2.09006 A11 2.10939 0.00001 -0.00007 0.00001 -0.00006 2.10933 A12 2.09370 -0.00001 0.00014 -0.00000 0.00014 2.09384 A13 2.08009 0.00000 -0.00007 -0.00001 -0.00008 2.08001 A14 2.09360 -0.00001 0.00002 -0.00002 -0.00000 2.09360 A15 2.08432 0.00001 -0.00012 0.00000 -0.00012 2.08420 A16 2.10526 -0.00000 0.00010 0.00002 0.00012 2.10538 A17 2.10368 -0.00000 0.00015 0.00005 0.00021 2.10389 A18 2.10603 -0.00000 -0.00004 -0.00002 -0.00006 2.10597 A19 2.07348 0.00000 -0.00011 -0.00004 -0.00015 2.07332 A20 2.08926 0.00002 -0.00014 -0.00003 -0.00017 2.08909 A21 2.08507 -0.00009 0.00014 -0.00013 0.00001 2.08508 A22 2.10885 0.00007 -0.00000 0.00016 0.00016 2.10901 A23 2.08069 -0.00002 -0.00026 -0.00005 -0.00032 2.08037 A24 2.05938 -0.00014 0.00057 -0.00015 0.00042 2.05980 A25 2.14311 0.00016 -0.00031 0.00021 -0.00010 2.14302 A26 1.86201 0.00032 -0.00163 0.00027 -0.00135 1.86066 A27 2.14183 0.00005 -0.00011 0.00024 0.00014 2.14197 A28 2.02856 -0.00000 0.00034 -0.00011 0.00023 2.02879 A29 2.11270 -0.00004 -0.00025 -0.00013 -0.00038 2.11232 A30 2.11936 -0.00055 0.00257 0.00005 0.00262 2.12198 A31 2.15650 -0.00036 0.00175 0.00010 0.00185 2.15835 A32 2.05859 0.00010 -0.00033 -0.00003 -0.00037 2.05822 A33 2.06743 0.00026 -0.00148 -0.00006 -0.00154 2.06589 A34 2.10092 -0.00013 0.00062 -0.00005 0.00057 2.10149 A35 2.09199 0.00005 -0.00024 0.00010 -0.00014 2.09185 A36 2.08950 0.00008 -0.00047 -0.00006 -0.00053 2.08897 A37 2.12010 -0.00007 0.00050 0.00007 0.00058 2.12068 A38 2.07986 -0.00005 0.00063 0.00000 0.00063 2.08049 A39 2.08313 0.00011 -0.00113 -0.00007 -0.00121 2.08192 A40 2.05469 0.00012 -0.00078 0.00002 -0.00078 2.05390 A41 2.11012 0.00002 0.00177 0.00049 0.00222 2.11234 A42 2.11838 -0.00015 -0.00097 -0.00051 -0.00153 2.11685 A43 2.11801 -0.00008 0.00019 -0.00011 0.00009 2.11810 A44 2.08382 0.00007 0.00007 0.00016 0.00022 2.08405 A45 2.08132 0.00001 -0.00027 -0.00005 -0.00032 2.08099 A46 2.10463 -0.00010 0.00090 0.00012 0.00102 2.10565 A47 2.07186 0.00006 -0.00037 -0.00013 -0.00051 2.07134 A48 2.10663 0.00004 -0.00049 0.00002 -0.00047 2.10616 A49 1.94485 0.00003 0.00086 0.00036 0.00122 1.94607 A50 1.94343 -0.00000 -0.00159 -0.00046 -0.00205 1.94138 A51 1.94678 -0.00004 0.00072 0.00010 0.00081 1.94759 A52 1.87474 -0.00004 -0.00368 -0.00119 -0.00487 1.86987 A53 1.88279 0.00002 0.00275 0.00078 0.00352 1.88631 A54 1.86753 0.00003 0.00091 0.00040 0.00131 1.86884 D1 3.13415 0.00004 -0.01294 -0.00120 -0.01413 3.12002 D2 -1.07548 0.00004 -0.01307 -0.00130 -0.01437 -1.08985 D3 1.06052 0.00004 -0.01310 -0.00130 -0.01441 1.04611 D4 0.00509 -0.00002 0.01173 0.00188 0.01361 0.01870 D5 -3.13824 -0.00001 0.00927 0.00175 0.01102 -3.12722 D6 -3.13976 -0.00002 0.00099 -0.00061 0.00038 -3.13938 D7 0.00135 -0.00002 0.00183 -0.00039 0.00145 0.00280 D8 0.00365 -0.00004 0.00356 -0.00047 0.00309 0.00674 D9 -3.13842 -0.00004 0.00440 -0.00025 0.00415 -3.13427 D10 3.13963 0.00004 -0.00321 0.00078 -0.00243 3.13720 D11 0.00085 0.00002 -0.00217 -0.00000 -0.00217 -0.00133 D12 -0.00360 0.00005 -0.00551 0.00065 -0.00486 -0.00846 D13 3.14080 0.00003 -0.00448 -0.00013 -0.00460 3.13620 D14 -0.00055 0.00000 -0.00015 -0.00006 -0.00021 -0.00075 D15 -3.14082 -0.00002 0.00187 -0.00018 0.00169 -3.13913 D16 3.14152 0.00001 -0.00099 -0.00028 -0.00126 3.14026 D17 0.00124 -0.00002 0.00103 -0.00040 0.00064 0.00188 D18 -0.00260 0.00002 -0.00125 0.00040 -0.00085 -0.00345 D19 3.14027 0.00001 -0.00170 0.00002 -0.00168 3.13860 D20 3.13766 0.00004 -0.00330 0.00052 -0.00278 3.13489 D21 -0.00265 0.00004 -0.00374 0.00015 -0.00360 -0.00625 D22 0.00259 0.00001 -0.00078 -0.00021 -0.00099 0.00160 D23 -3.14128 0.00001 -0.00168 0.00008 -0.00160 3.14030 D24 -3.14026 0.00001 -0.00034 0.00016 -0.00018 -3.14044 D25 -0.00094 0.00001 -0.00124 0.00044 -0.00080 -0.00174 D26 0.00052 -0.00004 0.00414 -0.00032 0.00382 0.00434 D27 3.13917 -0.00002 0.00306 0.00050 0.00355 -3.14046 D28 -3.13877 -0.00005 0.00505 -0.00060 0.00445 -3.13432 D29 -0.00012 -0.00003 0.00397 0.00021 0.00418 0.00406 D30 3.14038 0.00011 -0.01007 0.00297 -0.00710 3.13328 D31 -0.01595 0.00010 -0.01133 0.00344 -0.00789 -0.02384 D32 -0.00351 0.00012 -0.01098 0.00325 -0.00773 -0.01124 D33 3.12335 0.00011 -0.01224 0.00372 -0.00852 3.11483 D34 3.13805 -0.00004 0.00504 0.00090 0.00594 -3.13919 D35 -0.00063 -0.00006 0.00612 0.00009 0.00621 0.00558 D36 -3.09711 -0.00003 -0.00060 0.00026 -0.00034 -3.09745 D37 0.05992 -0.00003 0.00071 -0.00023 0.00048 0.06040 D38 0.59284 -0.00006 -0.00003 -0.00211 -0.00214 0.59070 D39 -2.58871 -0.00005 -0.00204 -0.00187 -0.00391 -2.59262 D40 3.12916 0.00000 -0.00149 0.00006 -0.00143 3.12773 D41 0.02965 -0.00000 0.00114 0.00029 0.00143 0.03108 D42 0.02771 -0.00001 0.00050 -0.00018 0.00033 0.02804 D43 -3.07179 -0.00001 0.00313 0.00005 0.00318 -3.06861 D44 -3.14074 0.00000 0.00137 0.00003 0.00140 -3.13934 D45 0.01335 0.00001 -0.00168 -0.00072 -0.00240 0.01095 D46 -0.03703 0.00000 -0.00046 0.00026 -0.00020 -0.03722 D47 3.11707 0.00000 -0.00351 -0.00049 -0.00400 3.11307 D48 -0.00061 -0.00000 0.00179 0.00031 0.00210 0.00149 D49 -3.12767 0.00001 0.00193 0.00032 0.00224 -3.12542 D50 3.09896 -0.00000 -0.00083 0.00009 -0.00075 3.09821 D51 -0.02810 0.00001 -0.00069 0.00009 -0.00060 -0.02870 D52 -0.01727 0.00002 -0.00403 -0.00051 -0.00454 -0.02181 D53 3.12351 0.00002 -0.01518 -0.00297 -0.01816 3.10535 D54 3.10976 0.00001 -0.00416 -0.00052 -0.00467 3.10508 D55 -0.03265 0.00000 -0.01531 -0.00297 -0.01829 -0.05094 D56 0.00787 -0.00002 0.00408 0.00060 0.00468 0.01255 D57 -3.12461 -0.00002 0.00487 0.00069 0.00556 -3.11905 D58 -3.13290 -0.00002 0.01529 0.00306 0.01833 -3.11457 D59 0.01780 -0.00001 0.01608 0.00315 0.01922 0.03702 D60 2.86507 0.00000 -0.22283 -0.05002 -0.27285 2.59222 D61 -1.32528 -0.00003 -0.22800 -0.05160 -0.27959 -1.60488 D62 0.75970 -0.00001 -0.22744 -0.05133 -0.27877 0.48093 D63 -0.27736 -0.00000 -0.23439 -0.05257 -0.28696 -0.56432 D64 1.81547 -0.00003 -0.23956 -0.05414 -0.29370 1.52176 D65 -2.38274 -0.00002 -0.23899 -0.05388 -0.29288 -2.67561 D66 0.01951 0.00000 -0.00188 -0.00048 -0.00237 0.01714 D67 -3.13483 0.00000 0.00123 0.00028 0.00151 -3.13332 D68 -3.13118 0.00000 -0.00267 -0.00057 -0.00325 -3.13443 D69 -0.00234 0.00000 0.00044 0.00020 0.00063 -0.00171 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.486616 0.001800 NO RMS Displacement 0.078171 0.001200 NO Predicted change in Energy=-7.652616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087518 0.235175 -0.039723 2 8 0 0.049008 0.224170 1.376032 3 6 0 1.223293 0.048214 2.044568 4 6 0 2.472563 -0.102332 1.451838 5 6 0 3.626915 -0.281584 2.236592 6 6 0 3.527212 -0.308699 3.612841 7 6 0 2.272240 -0.153413 4.245615 8 6 0 1.107924 0.029516 3.459756 9 8 0 -0.109951 0.183770 3.993450 10 1 0 0.006124 0.145905 4.986633 11 6 0 2.194245 -0.187290 5.692700 12 7 0 1.082020 -0.043093 6.336436 13 6 0 1.041286 -0.027708 7.742260 14 6 0 2.063587 0.506700 8.545647 15 6 0 1.945312 0.501244 9.932247 16 6 0 0.816515 -0.032754 10.569062 17 6 0 -0.207817 -0.540202 9.759912 18 6 0 -0.106307 -0.530690 8.371511 19 1 0 -0.910554 -0.920047 7.754627 20 1 0 -1.105383 -0.941799 10.223951 21 6 0 0.719854 -0.075278 12.075684 22 1 0 -0.316837 0.022496 12.414240 23 1 0 1.101735 -1.026584 12.472383 24 1 0 1.305699 0.724886 12.539697 25 1 0 2.741116 0.933487 10.534366 26 1 0 2.932023 0.964187 8.081861 27 1 0 3.138153 -0.358987 6.225647 28 1 0 4.411061 -0.449258 4.230118 29 1 0 4.590566 -0.394462 1.749506 30 1 0 2.565605 -0.081780 0.371861 31 1 0 -0.946279 0.364129 -0.365232 32 1 0 0.694351 1.067404 -0.422331 33 1 0 0.479407 -0.708974 -0.442352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416321 0.000000 3 C 2.381009 1.362661 0.000000 4 C 2.833215 2.446624 1.390924 0.000000 5 C 4.239809 3.714535 2.433729 1.407302 0.000000 6 C 5.046634 4.169552 2.809788 2.413463 1.380122 7 C 4.825777 3.649635 2.446539 2.801415 2.426468 8 C 3.651010 2.345442 1.420006 2.431329 2.817486 9 O 4.038331 2.622551 2.365176 3.634697 4.155390 10 H 5.027807 3.611703 3.185403 4.317374 4.566793 11 C 6.121882 4.837868 3.782470 4.250834 3.742474 12 N 6.459246 5.073869 4.295163 5.079017 4.831365 13 C 7.844618 6.448016 5.701104 6.451630 6.087882 14 C 8.814031 7.452632 6.571175 7.131641 6.547485 15 C 10.147037 8.768212 7.933601 8.518194 7.916041 16 C 10.637177 9.228590 8.534579 9.266667 8.797177 17 C 9.834698 8.422569 7.868981 8.740725 8.448219 18 C 8.448252 7.037802 6.491008 7.397022 7.185835 19 H 7.942454 6.551066 6.172164 7.199951 7.172515 20 H 10.399581 8.998765 8.561844 9.510855 9.307439 21 C 12.135868 10.724843 10.044501 10.767489 10.261642 22 H 12.462341 11.046110 10.483453 11.312409 10.919257 23 H 12.616397 11.216132 10.483764 11.143870 10.568963 24 H 12.647750 11.245327 10.517243 11.179735 10.609193 25 H 10.924311 9.572129 8.669727 9.145346 8.432917 26 H 8.636133 7.336726 6.340953 6.730957 6.016809 27 H 6.993874 5.779417 4.616701 4.826814 4.019632 28 H 6.114983 5.256122 3.896919 3.405433 2.148755 29 H 4.886228 4.598689 3.409040 2.158676 1.085642 30 H 2.531951 2.726761 2.148639 1.084172 2.154883 31 H 1.091476 2.010518 3.257910 3.899719 5.300993 32 H 1.098744 2.088449 2.721050 2.835988 4.182053 33 H 1.098683 2.088665 2.703972 2.815784 4.155262 6 7 8 9 10 6 C 0.000000 7 C 1.414027 0.000000 8 C 2.447607 1.416569 0.000000 9 O 3.690033 2.419113 1.338597 0.000000 10 H 3.806840 2.402911 1.886495 1.000659 0.000000 11 C 2.473329 1.449581 2.492617 2.886946 2.323236 12 N 3.669807 2.408386 2.877713 2.638530 1.736445 13 C 4.828135 3.709121 4.283405 3.927295 2.948760 14 C 5.209573 4.355406 5.196853 5.054804 4.126731 15 C 6.564549 5.733519 6.543461 6.292392 5.324079 16 C 7.470813 6.489967 7.115548 6.644087 5.643773 17 C 7.196564 6.058693 6.461248 5.812555 4.827081 18 C 5.991384 4.777326 5.090533 4.435976 3.453668 19 H 6.100976 4.799070 4.839612 4.000729 3.104568 20 H 8.097440 6.911613 7.183071 6.409129 5.463337 21 C 8.919387 7.982856 8.625299 8.128849 7.128322 22 H 9.609945 8.570922 9.067127 8.424875 7.435650 23 H 9.213566 8.355371 9.074295 8.650170 7.655818 24 H 9.257007 8.396273 9.108676 8.679585 7.685889 25 H 7.075909 6.399186 7.316733 7.174555 6.235207 26 H 4.684724 4.049831 5.056165 5.155362 4.337155 27 H 2.642093 2.170851 3.452958 3.978375 3.405831 28 H 1.087188 2.159241 3.425405 4.571245 4.508881 29 H 2.147113 3.415158 3.903013 5.240658 5.638094 30 H 3.388234 3.885507 3.416477 4.510546 5.281941 31 H 6.024108 5.646823 4.354566 4.441856 5.440326 32 H 5.118727 5.076401 4.039660 4.574585 5.529892 33 H 5.088607 5.049745 4.020801 4.562967 5.516220 11 12 13 14 15 11 C 0.000000 12 N 1.293149 0.000000 13 C 2.357007 1.406499 0.000000 14 C 2.939047 2.479185 1.405745 0.000000 15 C 4.302302 3.737838 2.427570 1.391646 0.000000 16 C 5.069609 4.240958 2.835729 2.437295 1.401739 17 C 4.736736 3.692017 2.427721 2.780238 2.397973 18 C 3.547745 2.406533 1.402112 2.411418 2.776675 19 H 3.798454 2.598204 2.146183 3.392172 3.862391 20 H 5.655888 4.550294 3.406250 3.867457 3.387359 21 C 6.552012 5.750754 4.345589 3.821711 2.535438 22 H 7.178346 6.237052 4.865636 4.568029 3.392169 23 H 6.918244 6.214298 4.834819 4.323815 3.081911 24 H 6.964405 6.254620 4.863302 4.071171 2.694052 25 H 4.999694 4.618325 3.407223 2.143874 1.087513 26 H 2.752873 2.735623 2.161960 1.085621 2.147519 27 H 1.097486 2.083206 2.608968 2.699353 3.987699 28 H 2.668716 3.960310 4.885512 5.004825 6.284715 29 H 4.618880 5.785610 6.974597 7.306521 8.646208 30 H 5.334826 6.146436 7.526570 8.210305 9.598211 31 H 6.845837 7.013713 8.356756 9.406560 10.696642 32 H 6.420089 6.860351 8.245009 9.089214 10.445224 33 H 6.391532 6.838019 8.232114 9.207150 10.547312 16 17 18 19 20 16 C 0.000000 17 C 1.400530 0.000000 18 C 2.434907 1.392140 0.000000 19 H 3.419225 2.158539 1.085798 0.000000 20 H 2.153869 1.087306 2.144457 2.477093 0.000000 21 C 1.510318 2.537622 3.822413 4.695039 2.740668 22 H 2.166154 2.715506 4.085829 4.790917 2.519729 23 H 2.166029 3.051064 4.303769 5.130095 3.151826 24 H 2.167192 3.408574 4.576462 5.523990 3.735482 25 H 2.153814 3.386406 3.863880 4.949467 4.290525 26 H 3.414006 3.864924 3.398529 4.292181 4.951967 27 H 4.935756 4.870256 3.893679 4.364011 5.859497 28 H 7.299072 7.205618 6.128978 6.400265 8.160869 29 H 9.599941 9.338755 8.119737 8.160885 10.225441 30 H 10.346238 9.799874 8.446007 8.203147 10.548908 31 H 11.082587 10.192236 8.822524 8.220857 10.670593 32 H 11.046990 10.347772 8.973662 8.566698 10.982680 33 H 11.037307 10.226776 8.835102 8.316670 10.785907 21 22 23 24 25 21 C 0.000000 22 H 1.094947 0.000000 23 H 1.099176 1.765304 0.000000 24 H 1.094890 1.772488 1.764591 0.000000 25 H 2.734733 3.703364 3.207080 2.474932 0.000000 26 H 4.682392 5.496488 5.156530 4.751262 2.460115 27 H 6.336528 7.097970 6.604119 6.663324 4.515882 28 H 8.678581 9.463373 8.900555 8.948239 6.666652 29 H 11.032418 11.747043 11.293876 11.334527 9.075114 30 H 11.848473 12.382982 12.225310 12.259457 10.214601 31 H 12.559676 12.799524 13.074127 13.104912 11.520515 32 H 12.550169 12.918664 13.069981 12.980956 11.147035 33 H 12.536371 12.901977 12.933621 13.087104 11.327018 26 27 28 29 30 26 H 0.000000 27 H 2.288845 0.000000 28 H 4.361342 2.368666 0.000000 29 H 6.685464 4.706018 2.487703 0.000000 30 H 7.789250 5.888249 4.292656 2.469037 0.000000 31 H 9.314219 7.787501 7.104923 5.975301 3.616002 32 H 8.794266 7.225121 6.144874 4.694084 2.335157 33 H 9.026461 7.187046 6.112064 4.669560 2.325626 31 32 33 31 H 0.000000 32 H 1.785923 0.000000 33 H 1.786078 1.789446 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.552804 -1.532624 -0.208827 2 8 0 4.137234 -1.486496 -0.209599 3 6 0 3.538618 -0.273716 -0.043255 4 6 0 4.203660 0.938513 0.108033 5 6 0 3.487820 2.138346 0.276762 6 6 0 2.107897 2.121095 0.292640 7 6 0 1.402581 0.905546 0.136294 8 6 0 2.118960 -0.304314 -0.036069 9 8 0 1.514752 -1.488742 -0.190674 10 1 0 0.529999 -1.313432 -0.161558 11 6 0 -0.046807 0.914221 0.158264 12 7 0 -0.754629 -0.158139 0.012431 13 6 0 -2.160203 -0.114927 -0.014639 14 6 0 -2.896683 0.951430 -0.559248 15 6 0 -4.287870 0.916174 -0.565054 16 6 0 -4.995330 -0.170504 -0.032605 17 6 0 -4.252997 -1.239338 0.485102 18 6 0 -2.860980 -1.220940 0.486922 19 1 0 -2.296450 -2.059062 0.884180 20 1 0 -4.773097 -2.106029 0.885823 21 6 0 -6.505333 -0.176875 -0.002426 22 1 0 -6.904398 -1.191876 -0.099528 23 1 0 -6.886293 0.231705 0.944209 24 1 0 -6.926951 0.432513 -0.808447 25 1 0 -4.837816 1.744821 -1.005042 26 1 0 -2.378118 1.788842 -1.015762 27 1 0 -0.523808 1.888924 0.322270 28 1 0 1.543387 3.040761 0.425004 29 1 0 4.030658 3.071629 0.390464 30 1 0 5.287399 0.966829 0.096249 31 1 0 5.817024 -2.584504 -0.331531 32 1 0 5.977783 -0.952957 -1.039861 33 1 0 5.970374 -1.161805 0.737340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3486092 0.1575509 0.1430777 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3297319162 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002392 -0.000057 0.000014 Ang= -0.27 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) = -785.818078788 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026542 0.000114452 -0.000023795 2 8 0.000087867 -0.000237763 0.000072954 3 6 -0.000315253 0.000356901 0.000004655 4 6 0.000155592 -0.000088337 0.000021370 5 6 -0.000012838 0.000243023 -0.000111562 6 6 -0.000066976 -0.000296370 0.000133714 7 6 -0.000096606 0.000030114 -0.000580359 8 6 0.000796590 -0.000065584 -0.000242107 9 8 -0.000162348 0.000096405 0.001350384 10 1 -0.000473698 -0.000197798 -0.000914328 11 6 -0.000446111 0.000209580 0.000869324 12 7 0.000043637 0.000005016 -0.001163206 13 6 0.000939972 0.000173214 0.001002341 14 6 -0.000271305 0.000071312 -0.001138215 15 6 -0.000328161 -0.000194197 0.000708909 16 6 0.001596451 0.000191216 0.000204549 17 6 -0.000701731 -0.000362560 -0.000941271 18 6 -0.000910271 -0.000019299 0.000849528 19 1 -0.000167865 -0.000155672 -0.000113286 20 1 -0.000245888 -0.000298136 0.000070668 21 6 -0.000073468 -0.000433968 -0.000019007 22 1 -0.000234968 0.000106205 0.000243679 23 1 -0.000230141 0.000231816 -0.000212472 24 1 -0.000055869 0.000307387 -0.000032147 25 1 0.000336551 0.000007328 0.000019804 26 1 0.000485450 0.000201502 -0.000271093 27 1 0.000303648 0.000155676 0.000185723 28 1 0.000039598 0.000045099 0.000021433 29 1 0.000008731 -0.000148650 0.000004805 30 1 -0.000030346 -0.000068665 -0.000017749 31 1 -0.000007870 0.000057966 0.000011529 32 1 0.000054052 -0.000007141 -0.000020578 33 1 -0.000042966 -0.000030072 0.000025806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596451 RMS 0.000425891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219574 RMS 0.000263977 Search for a local minimum. Step number 19 out of a maximum of 167 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 18 19 DE= 1.20D-05 DEPred=-7.65D-06 R=-1.57D+00 Trust test=-1.57D+00 RLast= 6.98D-01 DXMaxT set to 1.58D-01 ITU= -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00678 0.01451 0.01522 0.01674 Eigenvalues --- 0.01784 0.01937 0.01949 0.01978 0.02022 Eigenvalues --- 0.02034 0.02053 0.02075 0.02094 0.02101 Eigenvalues --- 0.02112 0.02128 0.02135 0.02146 0.02157 Eigenvalues --- 0.02183 0.02220 0.02268 0.02573 0.03324 Eigenvalues --- 0.06990 0.07051 0.07147 0.10029 0.10647 Eigenvalues --- 0.15941 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16040 0.16103 0.16182 0.16470 0.20927 Eigenvalues --- 0.21919 0.22104 0.22983 0.23435 0.24109 Eigenvalues --- 0.24805 0.24946 0.24999 0.25023 0.25114 Eigenvalues --- 0.25707 0.31326 0.32744 0.33397 0.33612 Eigenvalues --- 0.33770 0.33796 0.34121 0.34401 0.34468 Eigenvalues --- 0.34618 0.34687 0.34883 0.35078 0.35217 Eigenvalues --- 0.35286 0.35492 0.35896 0.38070 0.40343 Eigenvalues --- 0.40495 0.41308 0.42046 0.42633 0.43024 Eigenvalues --- 0.43768 0.44448 0.45818 0.46134 0.47207 Eigenvalues --- 0.47714 0.48158 0.48798 0.52354 0.61964 Eigenvalues --- 0.67221 0.77366 1.13172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.16105183D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41179 0.58821 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05444989 RMS(Int)= 0.00496102 Iteration 2 RMS(Cart)= 0.00521789 RMS(Int)= 0.00003060 Iteration 3 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67646 0.00001 0.00003 0.00001 0.00004 2.67650 R2 2.06259 0.00001 0.00000 0.00000 0.00001 2.06260 R3 2.07633 0.00003 -0.00002 0.00000 -0.00002 2.07631 R4 2.07621 0.00000 0.00005 0.00000 0.00005 2.07626 R5 2.57506 -0.00015 -0.00017 -0.00007 -0.00025 2.57481 R6 2.62846 0.00014 0.00019 0.00006 0.00026 2.62872 R7 2.68342 -0.00005 -0.00013 -0.00004 -0.00017 2.68326 R8 2.65941 -0.00002 -0.00009 -0.00003 -0.00012 2.65929 R9 2.04879 0.00001 0.00001 0.00001 0.00002 2.04881 R10 2.60805 0.00008 0.00013 0.00004 0.00018 2.60823 R11 2.05157 0.00002 0.00002 0.00001 0.00003 2.05160 R12 2.67212 -0.00005 -0.00011 -0.00004 -0.00015 2.67198 R13 2.05449 0.00004 0.00003 0.00001 0.00004 2.05453 R14 2.67693 -0.00021 -0.00038 -0.00010 -0.00049 2.67644 R15 2.73931 0.00026 0.00048 0.00022 0.00070 2.74001 R16 2.52958 0.00074 0.00061 0.00023 0.00084 2.53042 R17 1.89097 -0.00095 -0.00122 -0.00048 -0.00170 1.88927 R18 2.44370 -0.00057 -0.00031 -0.00012 -0.00042 2.44327 R19 2.07395 0.00033 0.00028 0.00013 0.00041 2.07436 R20 2.65790 0.00037 0.00086 0.00034 0.00120 2.65909 R21 2.65647 -0.00036 0.00035 -0.00013 0.00022 2.65670 R22 2.64961 0.00092 -0.00023 0.00023 -0.00000 2.64960 R23 2.62983 0.00066 -0.00022 0.00021 -0.00000 2.62982 R24 2.05153 0.00059 0.00049 0.00022 0.00071 2.05224 R25 2.64890 0.00009 0.00071 0.00001 0.00072 2.64962 R26 2.05510 0.00026 0.00041 0.00011 0.00052 2.05562 R27 2.64662 0.00115 0.00002 0.00032 0.00033 2.64695 R28 2.85409 0.00001 0.00027 0.00005 0.00032 2.85441 R29 2.63076 -0.00062 0.00036 -0.00015 0.00021 2.63097 R30 2.05471 0.00034 0.00015 0.00012 0.00027 2.05499 R31 2.05186 0.00024 0.00020 0.00009 0.00028 2.05214 R32 2.06915 0.00031 -0.00034 0.00012 -0.00022 2.06893 R33 2.07714 -0.00036 -0.00100 -0.00037 -0.00137 2.07577 R34 2.06904 0.00018 0.00138 0.00031 0.00169 2.07073 A1 1.84759 -0.00002 -0.00006 -0.00002 -0.00008 1.84751 A2 1.94871 0.00003 0.00000 0.00002 0.00002 1.94873 A3 1.94909 -0.00005 -0.00005 -0.00004 -0.00009 1.94900 A4 1.90686 0.00000 0.00014 0.00001 0.00015 1.90701 A5 1.90718 0.00002 -0.00008 0.00002 -0.00007 1.90712 A6 1.90317 0.00001 0.00004 0.00002 0.00006 1.90323 A7 2.05781 -0.00002 0.00002 -0.00001 0.00001 2.05782 A8 2.18818 0.00001 0.00001 -0.00001 -0.00000 2.18817 A9 2.00494 0.00004 0.00018 0.00007 0.00026 2.00519 A10 2.09006 -0.00005 -0.00019 -0.00006 -0.00025 2.08982 A11 2.10933 0.00001 0.00003 0.00002 0.00005 2.10938 A12 2.09384 -0.00003 -0.00008 -0.00004 -0.00012 2.09372 A13 2.08001 0.00002 0.00005 0.00002 0.00007 2.08009 A14 2.09360 -0.00003 0.00000 -0.00001 -0.00000 2.09360 A15 2.08420 0.00004 0.00007 0.00003 0.00010 2.08430 A16 2.10538 -0.00000 -0.00007 -0.00002 -0.00009 2.10529 A17 2.10389 -0.00006 -0.00012 -0.00003 -0.00015 2.10374 A18 2.10597 0.00003 0.00003 0.00001 0.00004 2.10601 A19 2.07332 0.00003 0.00009 0.00002 0.00011 2.07343 A20 2.08909 0.00012 0.00010 0.00003 0.00013 2.08922 A21 2.08508 0.00003 -0.00001 -0.00006 -0.00007 2.08501 A22 2.10901 -0.00015 -0.00009 0.00004 -0.00006 2.10895 A23 2.08037 0.00001 0.00019 0.00005 0.00024 2.08061 A24 2.05980 -0.00012 -0.00024 -0.00016 -0.00040 2.05940 A25 2.14302 0.00011 0.00006 0.00010 0.00016 2.14318 A26 1.86066 0.00062 0.00080 0.00039 0.00119 1.86185 A27 2.14197 -0.00015 -0.00008 0.00007 -0.00001 2.14196 A28 2.02879 0.00010 -0.00014 -0.00008 -0.00021 2.02858 A29 2.11232 0.00005 0.00022 0.00000 0.00023 2.11254 A30 2.12198 -0.00122 -0.00154 -0.00066 -0.00220 2.11978 A31 2.15835 -0.00073 -0.00109 -0.00039 -0.00148 2.15687 A32 2.05822 0.00013 0.00021 0.00005 0.00026 2.05848 A33 2.06589 0.00061 0.00091 0.00037 0.00127 2.06716 A34 2.10149 -0.00032 -0.00033 -0.00020 -0.00053 2.10096 A35 2.09185 0.00014 0.00008 0.00010 0.00018 2.09203 A36 2.08897 0.00018 0.00031 0.00013 0.00045 2.08942 A37 2.12068 -0.00015 -0.00034 -0.00009 -0.00043 2.12025 A38 2.08049 -0.00009 -0.00037 -0.00012 -0.00049 2.08000 A39 2.08192 0.00024 0.00071 0.00020 0.00092 2.08284 A40 2.05390 0.00029 0.00046 0.00021 0.00067 2.05457 A41 2.11234 0.00033 -0.00131 0.00007 -0.00124 2.11109 A42 2.11685 -0.00062 0.00090 -0.00023 0.00066 2.11751 A43 2.11810 -0.00020 -0.00005 -0.00010 -0.00016 2.11795 A44 2.08405 0.00019 -0.00013 0.00008 -0.00005 2.08400 A45 2.08099 0.00001 0.00019 0.00002 0.00021 2.08121 A46 2.10565 -0.00023 -0.00060 -0.00018 -0.00077 2.10487 A47 2.07134 0.00014 0.00030 0.00006 0.00036 2.07170 A48 2.10616 0.00009 0.00028 0.00011 0.00039 2.10655 A49 1.94607 0.00022 -0.00072 0.00010 -0.00061 1.94545 A50 1.94138 -0.00007 0.00121 0.00017 0.00138 1.94275 A51 1.94759 -0.00018 -0.00048 -0.00030 -0.00078 1.94681 A52 1.86987 -0.00005 0.00287 0.00049 0.00336 1.87322 A53 1.88631 -0.00013 -0.00207 -0.00069 -0.00276 1.88355 A54 1.86884 0.00022 -0.00077 0.00024 -0.00054 1.86831 D1 3.12002 0.00009 0.00831 0.00247 0.01078 3.13080 D2 -1.08985 0.00010 0.00845 0.00248 0.01093 -1.07893 D3 1.04611 0.00011 0.00847 0.00248 0.01095 1.05706 D4 0.01870 -0.00009 -0.00801 -0.00201 -0.01001 0.00869 D5 -3.12722 -0.00003 -0.00648 -0.00146 -0.00794 -3.13516 D6 -3.13938 -0.00000 -0.00022 -0.00029 -0.00052 -3.13990 D7 0.00280 -0.00004 -0.00085 -0.00047 -0.00132 0.00148 D8 0.00674 -0.00006 -0.00182 -0.00087 -0.00269 0.00405 D9 -3.13427 -0.00010 -0.00244 -0.00105 -0.00349 -3.13776 D10 3.13720 0.00007 0.00143 0.00088 0.00231 3.13951 D11 -0.00133 0.00009 0.00128 0.00059 0.00187 0.00054 D12 -0.00846 0.00013 0.00286 0.00140 0.00426 -0.00420 D13 3.13620 0.00014 0.00271 0.00111 0.00382 3.14002 D14 -0.00075 -0.00001 0.00012 0.00001 0.00013 -0.00063 D15 -3.13913 -0.00006 -0.00100 -0.00048 -0.00147 -3.14060 D16 3.14026 0.00002 0.00074 0.00018 0.00093 3.14118 D17 0.00188 -0.00003 -0.00037 -0.00030 -0.00067 0.00121 D18 -0.00345 0.00003 0.00050 0.00031 0.00082 -0.00263 D19 3.13860 0.00005 0.00099 0.00042 0.00141 3.14001 D20 3.13489 0.00007 0.00163 0.00080 0.00244 3.13732 D21 -0.00625 0.00010 0.00212 0.00091 0.00303 -0.00322 D22 0.00160 0.00004 0.00058 0.00023 0.00081 0.00241 D23 3.14030 0.00008 0.00094 0.00048 0.00142 -3.14146 D24 -3.14044 0.00001 0.00011 0.00013 0.00023 -3.14021 D25 -0.00174 0.00005 0.00047 0.00037 0.00084 -0.00090 D26 0.00434 -0.00011 -0.00225 -0.00108 -0.00333 0.00101 D27 -3.14046 -0.00013 -0.00209 -0.00078 -0.00287 3.13985 D28 -3.13432 -0.00015 -0.00262 -0.00133 -0.00395 -3.13827 D29 0.00406 -0.00017 -0.00246 -0.00103 -0.00349 0.00057 D30 3.13328 0.00009 0.00418 0.00297 0.00715 3.14043 D31 -0.02384 0.00014 0.00464 0.00274 0.00739 -0.01646 D32 -0.01124 0.00013 0.00455 0.00322 0.00777 -0.00347 D33 3.11483 0.00017 0.00501 0.00299 0.00800 3.12283 D34 -3.13919 -0.00026 -0.00350 -0.00121 -0.00471 3.13928 D35 0.00558 -0.00025 -0.00365 -0.00151 -0.00516 0.00041 D36 -3.09745 -0.00002 0.00020 -0.00003 0.00017 -3.09728 D37 0.06040 -0.00007 -0.00028 0.00021 -0.00007 0.06032 D38 0.59070 -0.00010 0.00126 -0.00014 0.00111 0.59181 D39 -2.59262 -0.00005 0.00230 0.00058 0.00288 -2.58974 D40 3.12773 0.00005 0.00084 0.00077 0.00161 3.12934 D41 0.03108 -0.00001 -0.00084 -0.00014 -0.00098 0.03010 D42 0.02804 0.00001 -0.00019 0.00004 -0.00015 0.02789 D43 -3.06861 -0.00005 -0.00187 -0.00087 -0.00274 -3.07135 D44 -3.13934 -0.00003 -0.00083 -0.00066 -0.00149 -3.14083 D45 0.01095 0.00003 0.00141 0.00024 0.00166 0.01260 D46 -0.03722 -0.00001 0.00012 0.00001 0.00012 -0.03710 D47 3.11307 0.00005 0.00235 0.00091 0.00327 3.11634 D48 0.00149 -0.00006 -0.00123 -0.00060 -0.00183 -0.00034 D49 -3.12542 -0.00003 -0.00132 -0.00058 -0.00190 -3.12732 D50 3.09821 -0.00000 0.00044 0.00031 0.00075 3.09896 D51 -0.02870 0.00003 0.00035 0.00033 0.00068 -0.02802 D52 -0.02181 0.00011 0.00267 0.00106 0.00374 -0.01808 D53 3.10535 0.00023 0.01068 0.00449 0.01518 3.12052 D54 3.10508 0.00007 0.00275 0.00105 0.00380 3.10888 D55 -0.05094 0.00019 0.01076 0.00447 0.01523 -0.03571 D56 0.01255 -0.00011 -0.00275 -0.00101 -0.00376 0.00878 D57 -3.11905 -0.00009 -0.00327 -0.00106 -0.00433 -3.12338 D58 -3.11457 -0.00024 -0.01078 -0.00445 -0.01523 -3.12980 D59 0.03702 -0.00022 -0.01130 -0.00450 -0.01580 0.02122 D60 2.59222 -0.00012 0.16049 0.02685 0.18734 2.77957 D61 -1.60488 -0.00009 0.16446 0.02765 0.19211 -1.41276 D62 0.48093 0.00002 0.16397 0.02787 0.19184 0.67278 D63 -0.56432 0.00001 0.16879 0.03040 0.19920 -0.36513 D64 1.52176 0.00005 0.17276 0.03121 0.20397 1.72573 D65 -2.67561 0.00015 0.17227 0.03142 0.20370 -2.47192 D66 0.01714 0.00005 0.00139 0.00049 0.00188 0.01903 D67 -3.13332 -0.00001 -0.00089 -0.00044 -0.00133 -3.13465 D68 -3.13443 0.00003 0.00191 0.00054 0.00245 -3.13198 D69 -0.00171 -0.00003 -0.00037 -0.00039 -0.00076 -0.00247 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.335033 0.001800 NO RMS Displacement 0.054960 0.001200 NO Predicted change in Energy=-2.468178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093306 0.263512 -0.040364 2 8 0 0.051660 0.239057 1.375155 3 6 0 1.223406 0.050331 2.044398 4 6 0 2.471664 -0.112499 1.452464 5 6 0 3.623540 -0.303831 2.237887 6 6 0 3.522563 -0.330876 3.614139 7 6 0 2.268579 -0.164421 4.245859 8 6 0 1.106665 0.028676 3.459343 9 8 0 -0.111112 0.190628 3.992091 10 1 0 0.001496 0.145024 4.984440 11 6 0 2.189328 -0.196683 5.693284 12 7 0 1.076970 -0.050244 6.335832 13 6 0 1.038172 -0.033512 7.742329 14 6 0 2.062882 0.501932 8.542154 15 6 0 1.948550 0.496683 9.929083 16 6 0 0.820397 -0.036235 10.568778 17 6 0 -0.205127 -0.546838 9.762821 18 6 0 -0.107623 -0.537527 8.374021 19 1 0 -0.911951 -0.930347 7.759179 20 1 0 -1.100071 -0.951192 10.229856 21 6 0 0.720617 -0.060321 12.075776 22 1 0 -0.318608 -0.154796 12.407043 23 1 0 1.277267 -0.907327 12.499239 24 1 0 1.134899 0.851162 12.521098 25 1 0 2.747074 0.928186 10.528625 26 1 0 2.930996 0.957798 8.075299 27 1 0 3.132888 -0.368996 6.227094 28 1 0 4.404694 -0.479397 4.232047 29 1 0 4.586210 -0.427538 1.751452 30 1 0 2.565486 -0.093008 0.372525 31 1 0 -0.937617 0.412409 -0.366489 32 1 0 0.714422 1.089469 -0.413495 33 1 0 0.470581 -0.682929 -0.451556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416343 0.000000 3 C 2.380925 1.362531 0.000000 4 C 2.833109 2.446628 1.391060 0.000000 5 C 4.239677 3.714480 2.433827 1.407237 0.000000 6 C 5.046631 4.169537 2.809898 2.413486 1.380216 7 C 4.825625 3.649448 2.446413 2.801249 2.426377 8 C 3.651026 2.345450 1.419918 2.431196 2.817299 9 O 4.038291 2.622441 2.365191 3.634876 4.155640 10 H 5.027040 3.610858 3.185259 4.317742 4.567738 11 C 6.122075 4.837947 3.782643 4.251041 3.742754 12 N 6.459250 5.073782 4.295109 5.079008 4.831405 13 C 7.845464 6.448907 5.701557 6.451630 6.087370 14 C 8.808842 7.448489 6.567305 7.127996 6.544363 15 C 10.143282 8.765514 7.930531 8.514565 7.912073 16 C 10.638252 9.229812 8.534340 9.264970 8.793916 17 C 9.841147 8.428316 7.872189 8.741618 8.446441 18 C 8.454816 7.043619 6.494716 7.398737 7.185285 19 H 7.954163 6.561388 6.179013 7.203636 7.172717 20 H 10.410432 9.008269 8.567574 9.513323 9.306081 21 C 12.136690 10.725689 10.044579 10.766784 10.260132 22 H 12.461244 11.045124 10.478754 11.304433 10.907542 23 H 12.649674 11.249957 10.498747 11.139549 10.543459 24 H 12.618264 11.215173 10.507635 11.190631 10.642921 25 H 10.917317 9.566931 8.664543 9.139780 8.427479 26 H 8.625457 7.327967 6.333335 6.724468 6.012213 27 H 6.994295 5.779706 4.617023 4.827017 4.019796 28 H 6.115021 5.256131 3.897052 3.405481 2.148883 29 H 4.886137 4.598705 3.409197 2.158691 1.085659 30 H 2.531652 2.726694 2.148694 1.084183 2.154878 31 H 1.091480 2.010484 3.257836 3.899655 5.300936 32 H 1.098734 2.088474 2.716636 2.830977 4.175414 33 H 1.098711 2.088642 2.708173 2.820463 4.161486 6 7 8 9 10 6 C 0.000000 7 C 1.413949 0.000000 8 C 2.447407 1.416312 0.000000 9 O 3.690313 2.419378 1.339041 0.000000 10 H 3.808165 2.404355 1.887023 0.999758 0.000000 11 C 2.473533 1.449951 2.492677 2.887229 2.325045 12 N 3.669781 2.408517 2.877725 2.638689 1.738112 13 C 4.827274 3.708953 4.283985 3.928788 2.951698 14 C 5.206685 4.352526 5.193582 5.052349 4.127230 15 C 6.560555 5.730489 6.541050 6.291561 5.325803 16 C 7.466962 6.487909 7.115492 6.646200 5.646971 17 C 7.193650 6.058245 6.464197 5.818420 4.832628 18 C 5.989777 4.777788 5.094030 4.442018 3.459341 19 H 6.099642 4.800607 4.845939 4.011094 3.112874 20 H 8.094520 6.911949 7.188162 6.418061 5.470789 21 C 8.917589 7.982143 8.625536 8.130234 7.130662 22 H 9.596914 8.561457 9.062362 8.424594 7.435549 23 H 9.182519 8.345830 9.089825 8.689341 7.694623 24 H 9.296885 8.414048 9.099048 8.644813 7.654048 25 H 7.070838 6.394990 7.312647 7.172133 6.236147 26 H 4.681088 4.045094 5.049604 5.149326 4.335434 27 H 2.642127 2.171214 3.453139 3.978939 3.407936 28 H 1.087210 2.159256 3.425231 4.571545 4.510450 29 H 2.147158 3.415071 3.902852 5.240937 5.639117 30 H 3.388309 3.885354 3.416345 4.510642 5.282089 31 H 6.024207 5.646785 4.354690 4.441792 5.439289 32 H 5.111249 5.069243 4.034601 4.571500 5.526114 33 H 5.095920 5.056417 4.025682 4.565903 5.518659 11 12 13 14 15 11 C 0.000000 12 N 1.292924 0.000000 13 C 2.355922 1.407131 0.000000 14 C 2.936003 2.478866 1.405863 0.000000 15 C 4.298921 3.737678 2.427301 1.391643 0.000000 16 C 5.066573 4.240738 2.834828 2.437334 1.402121 17 C 4.734676 3.692510 2.427279 2.780972 2.398938 18 C 3.546619 2.407264 1.402110 2.412433 2.777707 19 H 3.797910 2.599289 2.146527 3.393244 3.863595 20 H 5.654195 4.551334 3.406173 3.868356 3.388348 21 C 6.550718 5.751004 4.345149 3.821555 2.535027 22 H 7.167012 6.230423 4.859539 4.586954 3.421216 23 H 6.903469 6.225937 4.842408 4.273373 3.004591 24 H 6.987764 6.250872 4.860930 4.100623 2.739749 25 H 4.995692 4.618018 3.407148 2.143800 1.087790 26 H 2.748981 2.734833 2.162486 1.085997 2.148102 27 H 1.097702 2.083321 2.606976 2.694983 3.982057 28 H 2.668892 3.960282 4.884093 5.002411 6.280254 29 H 4.619131 5.785642 6.973839 7.303748 8.642052 30 H 5.335046 6.146425 7.526635 8.206668 9.594589 31 H 6.846139 7.013823 8.357961 9.400794 10.692795 32 H 6.412666 6.854473 8.239136 9.075637 10.432803 33 H 6.399186 6.843729 8.239153 9.210110 10.551470 16 17 18 19 20 16 C 0.000000 17 C 1.400707 0.000000 18 C 2.435051 1.392250 0.000000 19 H 3.419694 2.158995 1.085947 0.000000 20 H 2.154115 1.087451 2.144807 2.477917 0.000000 21 C 1.510490 2.538397 3.823179 4.696300 2.741528 22 H 2.165781 2.675535 4.056632 4.749334 2.446441 23 H 2.166613 3.132958 4.367161 5.221242 3.286907 24 H 2.167473 3.370187 4.546489 5.480807 3.673331 25 H 2.154949 3.387867 3.865221 4.951004 4.292068 26 H 3.414699 3.866125 3.399770 4.293398 4.953369 27 H 4.930372 4.865731 3.890837 4.361551 5.854828 28 H 7.293678 7.200309 6.125384 6.396150 8.154676 29 H 9.595816 9.335586 8.118040 8.159373 10.222100 30 H 10.344667 9.801016 8.447902 8.207092 10.551767 31 H 11.084762 10.200961 8.831069 8.235905 10.684958 32 H 11.040324 10.347969 8.974592 8.574225 10.988067 33 H 11.044833 10.237607 8.845691 8.329992 10.799605 21 22 23 24 25 21 C 0.000000 22 H 1.094830 0.000000 23 H 1.098452 1.766811 0.000000 24 H 1.095784 1.771339 1.764377 0.000000 25 H 2.734474 3.754958 3.068022 2.564174 0.000000 26 H 4.682537 5.528272 5.077868 4.796088 2.460389 27 H 6.334146 7.081700 6.562997 6.715298 4.509402 28 H 8.675951 9.446984 8.849315 9.009457 6.661523 29 H 11.030381 11.733424 11.255852 11.381207 9.069684 30 H 11.847814 12.375437 12.222103 12.268898 10.208927 31 H 12.561177 12.801094 13.121523 13.060541 11.512883 32 H 12.542087 12.922133 13.078328 12.943619 11.130484 33 H 12.545285 12.893615 12.977834 13.079927 11.328834 26 27 28 29 30 26 H 0.000000 27 H 2.284076 0.000000 28 H 4.359805 2.368521 0.000000 29 H 6.682060 4.706053 2.487768 0.000000 30 H 7.782707 5.888471 4.292772 2.469144 0.000000 31 H 9.302011 7.788128 7.105078 5.975269 3.615705 32 H 8.774404 7.216199 6.136816 4.688182 2.332921 33 H 9.025125 7.196582 6.120033 4.675133 2.327175 31 32 33 31 H 0.000000 32 H 1.786015 0.000000 33 H 1.786063 1.789498 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.554169 -1.528064 -0.223956 2 8 0 4.138529 -1.485034 -0.212143 3 6 0 3.538795 -0.273287 -0.043382 4 6 0 4.202731 0.939405 0.110283 5 6 0 3.485821 2.138271 0.280804 6 6 0 2.105816 2.119773 0.296266 7 6 0 1.401854 0.903691 0.138675 8 6 0 2.119272 -0.305281 -0.033483 9 8 0 1.516225 -1.491062 -0.186079 10 1 0 0.532008 -1.319006 -0.151003 11 6 0 -0.047943 0.911182 0.158440 12 7 0 -0.754434 -0.162647 0.019101 13 6 0 -2.160545 -0.117816 -0.010218 14 6 0 -2.893199 0.946067 -0.565035 15 6 0 -4.284473 0.914609 -0.571308 16 6 0 -4.994872 -0.166829 -0.031154 17 6 0 -4.255934 -1.232194 0.498890 18 6 0 -2.863762 -1.217693 0.501317 19 1 0 -2.301387 -2.052335 0.909225 20 1 0 -4.778974 -2.092713 0.909362 21 6 0 -6.505289 -0.176381 -0.019876 22 1 0 -6.898764 -1.192797 0.083701 23 1 0 -6.902021 0.414840 0.816581 24 1 0 -6.917285 0.252483 -0.940244 25 1 0 -4.831591 1.742072 -1.017685 26 1 0 -2.371499 1.779185 -1.026699 27 1 0 -0.525964 1.886899 0.314719 28 1 0 1.540388 3.038892 0.428698 29 1 0 4.027747 3.071707 0.397721 30 1 0 5.286472 0.968501 0.099709 31 1 0 5.819469 -2.578327 -0.357723 32 1 0 5.970746 -0.940443 -1.053643 33 1 0 5.979021 -1.164375 0.721769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3490200 0.1575155 0.1431180 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3139333185 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001731 0.000051 -0.000017 Ang= 0.20 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) = -785.818097129 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011344 0.000056981 -0.000011035 2 8 0.000045040 -0.000123044 0.000036689 3 6 -0.000160932 0.000191729 -0.000001855 4 6 0.000080458 -0.000048261 0.000011685 5 6 -0.000003182 0.000129755 -0.000056061 6 6 -0.000035736 -0.000152032 0.000068137 7 6 -0.000038128 0.000016171 -0.000304760 8 6 0.000397869 -0.000048039 -0.000125366 9 8 -0.000080588 0.000041743 0.000680490 10 1 -0.000255121 -0.000072922 -0.000469470 11 6 -0.000235464 0.000087404 0.000457908 12 7 0.000009944 0.000020809 -0.000596566 13 6 0.000391316 0.000015260 0.000515079 14 6 -0.000046745 -0.000079032 -0.000470696 15 6 -0.000088215 -0.000084514 0.000316216 16 6 0.000374952 0.000313647 0.000066415 17 6 -0.000288049 -0.000195071 -0.000408845 18 6 -0.000359247 -0.000119642 0.000317173 19 1 -0.000097520 -0.000048229 -0.000064205 20 1 -0.000127198 -0.000078095 0.000036845 21 6 -0.000014382 -0.000031538 0.000014630 22 1 -0.000019094 -0.000031121 0.000016846 23 1 -0.000055113 -0.000034411 0.000021399 24 1 0.000023250 0.000024270 -0.000029560 25 1 0.000156254 0.000089345 0.000002517 26 1 0.000239452 0.000127245 -0.000137883 27 1 0.000163691 0.000110730 0.000098601 28 1 0.000020762 0.000022884 0.000010852 29 1 0.000002997 -0.000080874 0.000002342 30 1 -0.000014586 -0.000036444 -0.000007021 31 1 -0.000002720 0.000032639 0.000007243 32 1 0.000027753 -0.000002930 -0.000011822 33 1 -0.000023062 -0.000014414 0.000014076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680490 RMS 0.000190140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658414 RMS 0.000125416 Search for a local minimum. Step number 20 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.83D-05 DEPred=-2.47D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 2.6531D-01 1.4501D+00 Trust test= 7.43D-01 RLast= 4.83D-01 DXMaxT set to 2.65D-01 ITU= 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00683 0.01203 0.01447 0.01602 Eigenvalues --- 0.01748 0.01916 0.01950 0.01971 0.02016 Eigenvalues --- 0.02031 0.02041 0.02076 0.02093 0.02100 Eigenvalues --- 0.02104 0.02112 0.02130 0.02138 0.02149 Eigenvalues --- 0.02162 0.02214 0.02290 0.02514 0.03341 Eigenvalues --- 0.06963 0.07080 0.07806 0.10030 0.10649 Eigenvalues --- 0.15897 0.15954 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16014 0.16171 0.16284 0.16463 0.20883 Eigenvalues --- 0.21965 0.22103 0.22969 0.23436 0.24030 Eigenvalues --- 0.24195 0.24816 0.24950 0.25000 0.25029 Eigenvalues --- 0.25366 0.31331 0.32577 0.33193 0.33612 Eigenvalues --- 0.33770 0.33796 0.33950 0.34221 0.34513 Eigenvalues --- 0.34618 0.34674 0.34887 0.35078 0.35214 Eigenvalues --- 0.35285 0.35492 0.35876 0.37956 0.40179 Eigenvalues --- 0.40472 0.41279 0.41477 0.42563 0.43025 Eigenvalues --- 0.43608 0.43891 0.44623 0.46134 0.47188 Eigenvalues --- 0.47735 0.48158 0.48609 0.52344 0.54453 Eigenvalues --- 0.65249 0.67942 0.80861 Eigenvalue 1 is 7.08D-05 Eigenvector: D64 D61 D65 D62 D63 1 0.41248 0.41154 0.40815 0.40721 0.40484 D60 D4 D5 D3 D2 1 0.40390 -0.01304 -0.01189 0.01145 0.01141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.06704892D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81791 0.07285 -2.00000 2.10924 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01480691 RMS(Int)= 0.00024010 Iteration 2 RMS(Cart)= 0.00025202 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67650 0.00000 0.00002 0.00001 0.00003 2.67653 R2 2.06260 0.00000 0.00000 0.00000 0.00001 2.06261 R3 2.07631 0.00002 -0.00002 0.00003 0.00002 2.07632 R4 2.07626 -0.00000 0.00003 -0.00004 -0.00000 2.07626 R5 2.57481 -0.00007 -0.00012 -0.00006 -0.00018 2.57463 R6 2.62872 0.00007 0.00013 0.00003 0.00016 2.62888 R7 2.68326 -0.00002 -0.00009 0.00000 -0.00009 2.68317 R8 2.65929 -0.00001 -0.00006 -0.00003 -0.00009 2.65921 R9 2.04881 0.00001 0.00001 0.00001 0.00002 2.04883 R10 2.60823 0.00003 0.00009 0.00002 0.00011 2.60834 R11 2.05160 0.00001 0.00002 0.00000 0.00002 2.05162 R12 2.67198 -0.00002 -0.00007 -0.00003 -0.00010 2.67188 R13 2.05453 0.00002 0.00002 0.00001 0.00003 2.05456 R14 2.67644 -0.00008 -0.00025 0.00001 -0.00024 2.67620 R15 2.74001 0.00015 0.00033 0.00026 0.00058 2.74059 R16 2.53042 0.00039 0.00041 0.00016 0.00057 2.53099 R17 1.88927 -0.00049 -0.00082 -0.00045 -0.00126 1.88800 R18 2.44327 -0.00030 -0.00020 -0.00011 -0.00032 2.44296 R19 2.07436 0.00017 0.00019 0.00013 0.00032 2.07468 R20 2.65909 0.00019 0.00058 0.00027 0.00085 2.65994 R21 2.65670 -0.00012 0.00031 -0.00094 -0.00063 2.65607 R22 2.64960 0.00040 -0.00022 0.00108 0.00085 2.65046 R23 2.62982 0.00027 -0.00022 0.00105 0.00083 2.63065 R24 2.05224 0.00030 0.00034 0.00020 0.00054 2.05277 R25 2.64962 0.00011 0.00056 -0.00085 -0.00029 2.64933 R26 2.05562 0.00015 0.00030 -0.00007 0.00023 2.05585 R27 2.64695 0.00053 -0.00006 0.00119 0.00113 2.64808 R28 2.85441 0.00003 0.00020 -0.00006 0.00014 2.85456 R29 2.63097 -0.00023 0.00032 -0.00098 -0.00066 2.63031 R30 2.05499 0.00015 0.00009 0.00024 0.00032 2.05531 R31 2.05214 0.00013 0.00013 0.00008 0.00022 2.05236 R32 2.06893 0.00003 -0.00029 0.00066 0.00038 2.06931 R33 2.07577 0.00001 -0.00068 -0.00002 -0.00070 2.07507 R34 2.07073 0.00002 0.00100 -0.00057 0.00043 2.07116 A1 1.84751 -0.00001 -0.00004 -0.00000 -0.00004 1.84747 A2 1.94873 0.00002 0.00000 0.00006 0.00006 1.94880 A3 1.94900 -0.00002 -0.00003 -0.00009 -0.00012 1.94889 A4 1.90701 -0.00000 0.00010 -0.00013 -0.00003 1.90698 A5 1.90712 0.00001 -0.00006 0.00015 0.00009 1.90721 A6 1.90323 0.00001 0.00003 0.00001 0.00004 1.90327 A7 2.05782 0.00000 0.00001 0.00000 0.00001 2.05783 A8 2.18817 0.00001 0.00001 -0.00003 -0.00002 2.18815 A9 2.00519 0.00001 0.00012 0.00005 0.00017 2.00536 A10 2.08982 -0.00002 -0.00013 -0.00002 -0.00014 2.08967 A11 2.10938 0.00001 0.00002 0.00002 0.00005 2.10943 A12 2.09372 -0.00001 -0.00005 -0.00005 -0.00011 2.09361 A13 2.08009 0.00001 0.00003 0.00003 0.00006 2.08015 A14 2.09360 -0.00002 0.00000 -0.00002 -0.00002 2.09357 A15 2.08430 0.00002 0.00005 0.00002 0.00007 2.08437 A16 2.10529 -0.00000 -0.00005 0.00000 -0.00005 2.10525 A17 2.10374 -0.00002 -0.00008 0.00002 -0.00006 2.10368 A18 2.10601 0.00001 0.00002 0.00000 0.00002 2.10604 A19 2.07343 0.00001 0.00006 -0.00003 0.00003 2.07347 A20 2.08922 0.00006 0.00006 -0.00001 0.00006 2.08928 A21 2.08501 -0.00002 -0.00002 -0.00018 -0.00020 2.08481 A22 2.10895 -0.00004 -0.00005 0.00019 0.00014 2.10909 A23 2.08061 -0.00000 0.00012 0.00001 0.00012 2.08073 A24 2.05940 -0.00009 -0.00018 -0.00026 -0.00044 2.05895 A25 2.14318 0.00009 0.00006 0.00026 0.00032 2.14350 A26 1.86185 0.00035 0.00056 0.00054 0.00110 1.86295 A27 2.14196 -0.00004 -0.00005 0.00030 0.00025 2.14221 A28 2.02858 0.00003 -0.00011 -0.00012 -0.00023 2.02835 A29 2.11254 0.00001 0.00016 -0.00019 -0.00003 2.11252 A30 2.11978 -0.00066 -0.00101 -0.00074 -0.00175 2.11803 A31 2.15687 -0.00039 -0.00074 -0.00011 -0.00085 2.15602 A32 2.05848 0.00008 0.00016 -0.00019 -0.00003 2.05845 A33 2.06716 0.00031 0.00060 0.00033 0.00093 2.06809 A34 2.10096 -0.00015 -0.00021 -0.00031 -0.00052 2.10044 A35 2.09203 0.00006 0.00005 0.00027 0.00032 2.09235 A36 2.08942 0.00008 0.00020 0.00006 0.00026 2.08968 A37 2.12025 -0.00008 -0.00024 0.00006 -0.00018 2.12007 A38 2.08000 -0.00006 -0.00026 -0.00003 -0.00030 2.07971 A39 2.08284 0.00014 0.00050 -0.00002 0.00048 2.08332 A40 2.05457 0.00015 0.00030 0.00021 0.00051 2.05509 A41 2.11109 0.00004 -0.00107 0.00167 0.00060 2.11170 A42 2.11751 -0.00019 0.00076 -0.00188 -0.00112 2.11640 A43 2.11795 -0.00009 -0.00002 -0.00027 -0.00029 2.11766 A44 2.08400 0.00008 -0.00011 0.00035 0.00024 2.08424 A45 2.08121 0.00001 0.00013 -0.00008 0.00005 2.08126 A46 2.10487 -0.00014 -0.00041 -0.00001 -0.00042 2.10445 A47 2.07170 0.00008 0.00021 -0.00017 0.00004 2.07174 A48 2.10655 0.00006 0.00018 0.00018 0.00036 2.10691 A49 1.94545 0.00001 -0.00058 0.00088 0.00030 1.94575 A50 1.94275 0.00004 0.00088 -0.00035 0.00053 1.94328 A51 1.94681 -0.00005 -0.00030 -0.00058 -0.00088 1.94593 A52 1.87322 -0.00005 0.00209 -0.00163 0.00046 1.87368 A53 1.88355 0.00003 -0.00142 0.00009 -0.00134 1.88221 A54 1.86831 0.00003 -0.00066 0.00160 0.00094 1.86925 D1 3.13080 0.00005 0.00581 -0.00019 0.00562 3.13642 D2 -1.07893 0.00005 0.00591 -0.00032 0.00559 -1.07333 D3 1.05706 0.00006 0.00592 -0.00032 0.00561 1.06267 D4 0.00869 -0.00004 -0.00564 0.00157 -0.00407 0.00462 D5 -3.13516 -0.00002 -0.00461 0.00188 -0.00273 -3.13789 D6 -3.13990 -0.00001 -0.00016 -0.00089 -0.00105 -3.14095 D7 0.00148 -0.00002 -0.00058 -0.00082 -0.00140 0.00007 D8 0.00405 -0.00004 -0.00124 -0.00121 -0.00245 0.00160 D9 -3.13776 -0.00005 -0.00166 -0.00115 -0.00281 -3.14056 D10 3.13951 0.00004 0.00096 0.00166 0.00262 -3.14105 D11 0.00054 0.00004 0.00082 0.00070 0.00152 0.00207 D12 -0.00420 0.00007 0.00193 0.00195 0.00388 -0.00032 D13 3.14002 0.00006 0.00179 0.00099 0.00279 -3.14038 D14 -0.00063 -0.00000 0.00009 -0.00009 -0.00000 -0.00063 D15 -3.14060 -0.00003 -0.00067 -0.00063 -0.00130 3.14128 D16 3.14118 0.00001 0.00051 -0.00016 0.00035 3.14153 D17 0.00121 -0.00002 -0.00025 -0.00070 -0.00095 0.00025 D18 -0.00263 0.00002 0.00035 0.00065 0.00100 -0.00164 D19 3.14001 0.00002 0.00065 0.00047 0.00113 3.14114 D20 3.13732 0.00004 0.00112 0.00119 0.00231 3.13964 D21 -0.00322 0.00005 0.00142 0.00102 0.00244 -0.00078 D22 0.00241 0.00002 0.00037 0.00012 0.00048 0.00290 D23 -3.14146 0.00003 0.00062 0.00057 0.00119 -3.14026 D24 -3.14021 0.00001 0.00007 0.00029 0.00036 -3.13985 D25 -0.00090 0.00002 0.00033 0.00074 0.00107 0.00017 D26 0.00101 -0.00006 -0.00150 -0.00141 -0.00291 -0.00190 D27 3.13985 -0.00005 -0.00135 -0.00041 -0.00176 3.13809 D28 -3.13827 -0.00007 -0.00176 -0.00187 -0.00363 3.14129 D29 0.00057 -0.00007 -0.00161 -0.00087 -0.00248 -0.00191 D30 3.14043 0.00006 0.00291 0.00564 0.00855 -3.13420 D31 -0.01646 0.00009 0.00325 0.00542 0.00868 -0.00778 D32 -0.00347 0.00008 0.00317 0.00610 0.00927 0.00580 D33 3.12283 0.00011 0.00351 0.00588 0.00939 3.13222 D34 3.13928 -0.00011 -0.00227 -0.00053 -0.00279 3.13649 D35 0.00041 -0.00011 -0.00241 -0.00152 -0.00393 -0.00352 D36 -3.09728 -0.00002 0.00009 0.00049 0.00058 -3.09670 D37 0.06032 -0.00005 -0.00027 0.00072 0.00046 0.06078 D38 0.59181 -0.00005 0.00069 -0.00171 -0.00102 0.59079 D39 -2.58974 -0.00005 0.00139 -0.00088 0.00051 -2.58923 D40 3.12934 -0.00001 0.00049 0.00078 0.00126 3.13060 D41 0.03010 -0.00000 -0.00065 0.00020 -0.00044 0.02965 D42 0.02789 -0.00001 -0.00021 -0.00005 -0.00025 0.02764 D43 -3.07135 0.00000 -0.00134 -0.00062 -0.00196 -3.07331 D44 -3.14083 0.00002 -0.00048 -0.00055 -0.00103 3.14132 D45 0.01260 0.00002 0.00100 -0.00033 0.00067 0.01328 D46 -0.03710 0.00000 0.00015 0.00023 0.00038 -0.03672 D47 3.11634 0.00000 0.00163 0.00045 0.00209 3.11842 D48 -0.00034 -0.00000 -0.00081 -0.00039 -0.00120 -0.00154 D49 -3.12732 0.00001 -0.00091 -0.00041 -0.00131 -3.12863 D50 3.09896 -0.00001 0.00032 0.00019 0.00051 3.09947 D51 -0.02802 0.00000 0.00022 0.00017 0.00040 -0.02762 D52 -0.01808 0.00002 0.00184 0.00062 0.00245 -0.01562 D53 3.12052 0.00000 0.00724 0.00163 0.00887 3.12940 D54 3.10888 0.00000 0.00193 0.00063 0.00256 3.11143 D55 -0.03571 -0.00001 0.00733 0.00164 0.00898 -0.02673 D56 0.00878 -0.00002 -0.00190 -0.00042 -0.00232 0.00646 D57 -3.12338 -0.00002 -0.00230 -0.00030 -0.00260 -3.12598 D58 -3.12980 -0.00000 -0.00733 -0.00144 -0.00876 -3.13857 D59 0.02122 -0.00000 -0.00773 -0.00132 -0.00904 0.01217 D60 2.77957 0.00001 0.11826 -0.08598 0.03228 2.81185 D61 -1.41276 -0.00002 0.12112 -0.08769 0.03343 -1.37933 D62 0.67278 0.00000 0.12069 -0.08630 0.03439 0.70717 D63 -0.36513 -0.00001 0.12387 -0.08493 0.03893 -0.32619 D64 1.72573 -0.00004 0.12673 -0.08665 0.04008 1.76581 D65 -2.47192 -0.00002 0.12629 -0.08525 0.04104 -2.43087 D66 0.01903 0.00001 0.00093 -0.00000 0.00093 0.01995 D67 -3.13465 0.00001 -0.00058 -0.00023 -0.00082 -3.13546 D68 -3.13198 0.00000 0.00133 -0.00013 0.00121 -3.13077 D69 -0.00247 0.00001 -0.00018 -0.00035 -0.00053 -0.00300 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.074042 0.001800 NO RMS Displacement 0.014811 0.001200 NO Predicted change in Energy=-2.502210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097084 0.277274 -0.041334 2 8 0 0.053359 0.246772 1.374020 3 6 0 1.223498 0.051655 2.044047 4 6 0 2.471496 -0.116883 1.452967 5 6 0 3.621940 -0.313365 2.239134 6 6 0 3.519903 -0.339845 3.615376 7 6 0 2.266086 -0.168860 4.246099 8 6 0 1.105426 0.027620 3.458797 9 8 0 -0.112881 0.192040 3.990340 10 1 0 -0.003283 0.141832 4.982129 11 6 0 2.186123 -0.199169 5.693835 12 7 0 1.072887 -0.057880 6.335678 13 6 0 1.036014 -0.038676 7.742644 14 6 0 2.059658 0.503345 8.538810 15 6 0 1.948394 0.499017 9.926430 16 6 0 0.824002 -0.038117 10.568876 17 6 0 -0.200431 -0.557035 9.765813 18 6 0 -0.106034 -0.548890 8.377142 19 1 0 -0.908566 -0.948602 7.764195 20 1 0 -1.091602 -0.967129 10.235454 21 6 0 0.721561 -0.051297 12.075907 22 1 0 -0.313879 -0.184616 12.406331 23 1 0 1.311648 -0.869613 12.509427 24 1 0 1.095718 0.882002 12.512025 25 1 0 2.746672 0.934609 10.523558 26 1 0 2.925109 0.962115 8.069203 27 1 0 3.130585 -0.365286 6.228363 28 1 0 4.401089 -0.491272 4.233956 29 1 0 4.584219 -0.442691 1.753366 30 1 0 2.566003 -0.098212 0.373063 31 1 0 -0.932108 0.436503 -0.368058 32 1 0 0.725732 1.099549 -0.409984 33 1 0 0.466784 -0.670544 -0.456209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416358 0.000000 3 C 2.380867 1.362437 0.000000 4 C 2.833042 2.446603 1.391143 0.000000 5 C 4.239576 3.714425 2.433890 1.407191 0.000000 6 C 5.046588 4.169499 2.809950 2.413479 1.380273 7 C 4.825525 3.649349 2.446354 2.801158 2.426341 8 C 3.651027 2.345457 1.419872 2.431128 2.817214 9 O 4.038037 2.622167 2.365095 3.634928 4.155845 10 H 5.026291 3.610079 3.185192 4.318154 4.568749 11 C 6.122356 4.838217 3.782923 4.251255 3.742936 12 N 6.459938 5.074475 4.295670 5.079415 4.831627 13 C 7.846766 6.450307 5.702396 6.451881 6.086961 14 C 8.804640 7.444816 6.563927 7.124849 6.541686 15 C 10.140653 8.763475 7.928276 8.511906 7.909187 16 C 10.639757 9.231491 8.534657 9.263922 8.791406 17 C 9.847067 8.434021 7.875516 8.742788 8.445164 18 C 8.461356 7.049979 6.498954 7.400979 7.185291 19 H 7.964947 6.571800 6.185976 7.207508 7.173236 20 H 10.419879 9.017177 8.573024 9.515811 9.305160 21 C 12.137770 10.726869 10.044937 10.766310 10.258800 22 H 12.463009 11.046848 10.478372 11.302172 10.903171 23 H 12.661442 11.261745 10.506221 11.142584 10.541621 24 H 12.607529 11.204695 10.501637 11.188982 10.646267 25 H 10.911891 9.562484 8.660357 9.135480 8.423492 26 H 8.616702 7.320119 6.326683 6.718972 6.008505 27 H 6.994578 5.780016 4.617285 4.827061 4.019711 28 H 6.115000 5.256111 3.897121 3.405495 2.148962 29 H 4.886071 4.598691 3.409299 2.158701 1.085669 30 H 2.531457 2.726593 2.148713 1.084192 2.154882 31 H 1.091485 2.010467 3.257760 3.899601 5.300859 32 H 1.098744 2.088537 2.714428 2.828071 4.171591 33 H 1.098708 2.088572 2.710253 2.823183 4.165028 6 7 8 9 10 6 C 0.000000 7 C 1.413897 0.000000 8 C 2.447294 1.416185 0.000000 9 O 3.690612 2.419741 1.339344 0.000000 10 H 3.809576 2.405890 1.887543 0.999089 0.000000 11 C 2.473611 1.450259 2.492936 2.887968 2.327295 12 N 3.669801 2.408813 2.878335 2.639908 1.740724 13 C 4.826464 3.708888 4.284922 3.931027 2.955193 14 C 5.204180 4.349924 5.190704 5.050289 4.127517 15 C 6.557647 5.728276 6.539349 6.291284 5.327545 16 C 7.463919 6.486463 7.115950 6.648899 5.650533 17 C 7.191380 6.058187 6.467266 5.824506 4.838483 18 C 5.988785 4.778796 5.098050 4.448939 3.466088 19 H 6.098740 4.802438 4.852383 4.021960 3.122255 20 H 8.092274 6.912573 7.193019 6.426742 5.478289 21 C 8.915973 7.981558 8.626016 8.132152 7.133329 22 H 9.591813 8.558379 9.061889 8.426813 7.437864 23 H 9.179390 8.347730 9.097332 8.702370 7.707936 24 H 9.301610 8.414250 9.093459 8.634575 7.645586 25 H 7.067185 6.391799 7.309389 7.170174 6.236841 26 H 4.678190 4.040982 5.043845 5.143882 4.333401 27 H 2.641954 2.171477 3.453425 3.979879 3.410484 28 H 1.087226 2.159244 3.425130 4.571891 4.512103 29 H 2.147190 3.415032 3.902780 5.241153 5.640191 30 H 3.388349 3.885274 3.416267 4.510583 5.282267 31 H 6.024190 5.646712 4.354716 4.441456 5.438203 32 H 5.107129 5.065635 4.032452 4.570524 5.524814 33 H 5.099873 5.059731 4.027726 4.566384 5.518736 11 12 13 14 15 11 C 0.000000 12 N 1.292756 0.000000 13 C 2.355022 1.407580 0.000000 14 C 2.933156 2.478404 1.405530 0.000000 15 C 4.296375 3.737666 2.427029 1.392080 0.000000 16 C 5.064320 4.240554 2.834173 2.437456 1.401965 17 C 4.733362 3.692739 2.427077 2.781716 2.399686 18 C 3.546325 2.408012 1.402562 2.413205 2.778323 19 H 3.798044 2.600039 2.147049 3.393896 3.864334 20 H 5.653277 4.551922 3.406299 3.869280 3.389197 21 C 6.549630 5.750974 4.344676 3.822196 2.535393 22 H 7.162948 6.228323 4.857313 4.589628 3.425660 23 H 6.904093 6.231460 4.846509 4.267357 2.991734 24 H 6.988965 6.247493 4.857799 4.105971 2.749370 25 H 4.992584 4.617893 3.406922 2.144109 1.087911 26 H 2.745370 2.734269 2.162615 1.086281 2.148889 27 H 1.097873 2.083300 2.605178 2.690645 3.977473 28 H 2.668828 3.960049 4.882567 5.000333 6.276993 29 H 4.619249 5.785769 6.973123 7.301414 8.639060 30 H 5.335271 6.146853 7.526961 8.203517 9.591921 31 H 6.846458 7.014591 8.359593 9.396139 10.690074 32 H 6.409057 6.853037 8.237547 9.067289 10.425785 33 H 6.403231 6.846346 8.242844 9.210084 10.552831 16 17 18 19 20 16 C 0.000000 17 C 1.401303 0.000000 18 C 2.435068 1.391900 0.000000 19 H 3.420089 2.158994 1.086062 0.000000 20 H 2.154941 1.087623 2.144665 2.478097 0.000000 21 C 1.510566 2.538183 3.822744 4.696097 2.741090 22 H 2.166213 2.669064 4.050958 4.742020 2.435136 23 H 2.166777 3.148254 4.380464 5.239544 3.309996 24 H 2.167090 3.360433 4.537502 5.469018 3.658747 25 H 2.155206 3.388894 3.865981 4.951902 4.293246 26 H 3.415183 3.867208 3.400851 4.294290 4.954653 27 H 4.926197 4.862714 3.889302 4.360479 5.851995 28 H 7.289177 7.195815 6.122374 6.392509 8.149482 29 H 9.592504 9.333020 8.116906 8.158229 10.219383 30 H 10.343732 9.802420 8.450336 8.211250 10.554612 31 H 11.087187 10.208713 8.839226 8.249400 10.697199 32 H 11.038084 10.351275 8.979018 8.583883 10.995417 33 H 11.048985 10.244404 8.852741 8.339302 10.808709 21 22 23 24 25 21 C 0.000000 22 H 1.095029 0.000000 23 H 1.098082 1.766971 0.000000 24 H 1.096012 1.770822 1.764877 0.000000 25 H 2.735485 3.763572 3.042727 2.585037 0.000000 26 H 4.683621 5.533237 5.066959 4.805388 2.460987 27 H 6.332121 7.075611 6.558555 6.721668 4.503978 28 H 8.673448 9.439951 8.841448 9.018746 6.658027 29 H 11.028516 11.727900 11.250993 11.387414 9.065859 30 H 11.847393 12.373388 12.225376 12.266906 10.204505 31 H 12.562835 12.804414 13.136590 13.046344 11.506904 32 H 12.538817 12.922376 13.081746 12.929135 11.119971 33 H 12.549993 12.895368 12.994659 13.075973 11.328270 26 27 28 29 30 26 H 0.000000 27 H 2.278795 0.000000 28 H 4.358895 2.368060 0.000000 29 H 6.679515 4.705809 2.487815 0.000000 30 H 7.777135 5.888517 4.292847 2.469231 0.000000 31 H 9.292027 7.788525 7.105089 5.975223 3.615517 32 H 8.760865 7.210875 6.132303 4.684710 2.331177 33 H 9.021729 7.202259 6.124422 4.678398 2.328513 31 32 33 31 H 0.000000 32 H 1.786008 0.000000 33 H 1.786120 1.789531 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555622 -1.524433 -0.233427 2 8 0 4.139963 -1.483472 -0.216065 3 6 0 3.539157 -0.272817 -0.044072 4 6 0 4.202043 0.940174 0.112498 5 6 0 3.484122 2.138096 0.285006 6 6 0 2.104065 2.118470 0.299553 7 6 0 1.401283 0.901991 0.140234 8 6 0 2.119728 -0.306195 -0.032117 9 8 0 1.518004 -1.493030 -0.184412 10 1 0 0.534103 -1.323928 -0.145403 11 6 0 -0.048857 0.908705 0.157602 12 7 0 -0.754624 -0.166358 0.025873 13 6 0 -2.161061 -0.119788 -0.006479 14 6 0 -2.889978 0.941291 -0.570665 15 6 0 -4.281746 0.912806 -0.578246 16 6 0 -4.994789 -0.163365 -0.031499 17 6 0 -4.258830 -1.225983 0.509665 18 6 0 -2.866984 -1.214452 0.513679 19 1 0 -2.306516 -2.046035 0.930663 20 1 0 -4.784357 -2.081517 0.927764 21 6 0 -6.505303 -0.175814 -0.031515 22 1 0 -6.898013 -1.187700 0.113247 23 1 0 -6.910119 0.450992 0.774103 24 1 0 -6.910066 0.209828 -0.974219 25 1 0 -4.826359 1.738675 -1.030891 26 1 0 -2.365586 1.770439 -1.037069 27 1 0 -0.527602 1.885623 0.305114 28 1 0 1.537779 3.037010 0.432458 29 1 0 4.025207 3.071589 0.405396 30 1 0 5.285783 0.970018 0.102986 31 1 0 5.821830 -2.573464 -0.374871 32 1 0 5.968348 -0.930993 -1.060908 33 1 0 5.983380 -1.166137 0.713043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493706 0.1574666 0.1431412 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2727985565 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000577 0.000049 -0.000012 Ang= 0.07 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) = -785.818098083 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005151 0.000053497 -0.000004625 2 8 0.000005320 -0.000083918 0.000010632 3 6 -0.000061640 0.000077086 0.000016274 4 6 0.000043573 -0.000022150 -0.000000280 5 6 -0.000009777 0.000034350 -0.000030015 6 6 -0.000012683 -0.000044530 0.000031408 7 6 -0.000046635 0.000026155 -0.000103830 8 6 0.000203343 0.000014296 -0.000048148 9 8 -0.000046209 0.000027082 0.000315764 10 1 -0.000074951 -0.000082479 -0.000196824 11 6 -0.000092382 -0.000069412 0.000157163 12 7 -0.000046619 0.000170818 -0.000261899 13 6 0.000018028 -0.000145338 0.000183209 14 6 0.000085745 -0.000148515 0.000027630 15 6 0.000054974 -0.000025405 0.000035783 16 6 -0.000419424 0.000328787 -0.000044168 17 6 -0.000003890 -0.000058099 -0.000057651 18 6 0.000028432 -0.000137890 -0.000087639 19 1 -0.000038693 0.000021805 -0.000034872 20 1 -0.000025143 0.000068534 0.000023464 21 6 -0.000051387 0.000051060 0.000036497 22 1 0.000131035 -0.000057817 -0.000141675 23 1 0.000097530 -0.000106736 0.000169171 24 1 0.000102929 -0.000102796 0.000007878 25 1 0.000042295 0.000135152 -0.000005260 26 1 0.000048993 0.000078203 -0.000022217 27 1 0.000055909 0.000031957 0.000015148 28 1 0.000007176 0.000010978 0.000002589 29 1 0.000003091 -0.000020662 0.000001332 30 1 -0.000002295 -0.000012402 0.000001970 31 1 -0.000000692 0.000007588 0.000004216 32 1 0.000012897 -0.000007792 0.000000343 33 1 -0.000014003 -0.000011407 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419424 RMS 0.000097919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199490 RMS 0.000060982 Search for a local minimum. Step number 21 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.54D-07 DEPred=-2.50D-07 R= 3.81D+00 Trust test= 3.81D+00 RLast= 9.54D-02 DXMaxT set to 2.65D-01 ITU= 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 1 ITU= 0 Eigenvalues --- -0.01612 0.00019 0.00771 0.01330 0.01492 Eigenvalues --- 0.01539 0.01746 0.01864 0.01941 0.01968 Eigenvalues --- 0.01999 0.02025 0.02044 0.02061 0.02093 Eigenvalues --- 0.02097 0.02101 0.02109 0.02127 0.02139 Eigenvalues --- 0.02151 0.02169 0.02194 0.02253 0.02406 Eigenvalues --- 0.03539 0.06920 0.07081 0.10029 0.10639 Eigenvalues --- 0.14299 0.15893 0.15966 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16024 0.16203 0.16341 0.18057 Eigenvalues --- 0.21360 0.22095 0.22350 0.22743 0.23275 Eigenvalues --- 0.23508 0.24190 0.24709 0.24926 0.24976 Eigenvalues --- 0.25020 0.25091 0.28776 0.31439 0.33517 Eigenvalues --- 0.33677 0.33773 0.33795 0.34022 0.34282 Eigenvalues --- 0.34565 0.34618 0.34695 0.34892 0.35075 Eigenvalues --- 0.35200 0.35282 0.35484 0.35510 0.38042 Eigenvalues --- 0.40340 0.40461 0.41177 0.42237 0.43024 Eigenvalues --- 0.43252 0.43694 0.44399 0.45372 0.46133 Eigenvalues --- 0.46968 0.47379 0.48145 0.48746 0.52097 Eigenvalues --- 0.52552 0.64455 0.69975 Use linear search instead of GDIIS. RFO step: Lambda=-1.61402505D-02 EMin=-1.61224138D-02 I= 1 Eig= -1.61D-02 Dot1= 3.22D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.22D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.15D-06. Quartic linear search produced a step of -0.44782. Maximum step size ( 0.265) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.18725394 RMS(Int)= 0.00652673 Iteration 2 RMS(Cart)= 0.01469529 RMS(Int)= 0.00049575 Iteration 3 RMS(Cart)= 0.00006179 RMS(Int)= 0.00049492 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67653 0.00000 -0.00001 0.00142 0.00141 2.67794 R2 2.06261 0.00000 -0.00000 0.00024 0.00024 2.06284 R3 2.07632 0.00000 -0.00001 0.00131 0.00130 2.07762 R4 2.07626 0.00001 0.00000 -0.00009 -0.00009 2.07617 R5 2.57463 -0.00002 0.00008 -0.00279 -0.00271 2.57192 R6 2.62888 0.00005 -0.00007 0.01042 0.01030 2.63918 R7 2.68317 -0.00002 0.00004 -0.00317 -0.00328 2.67989 R8 2.65921 -0.00000 0.00004 0.00176 0.00188 2.66108 R9 2.04883 -0.00000 -0.00001 -0.00035 -0.00036 2.04847 R10 2.60834 0.00002 -0.00005 0.00459 0.00468 2.61301 R11 2.05162 0.00000 -0.00001 0.00081 0.00080 2.05241 R12 2.67188 -0.00002 0.00004 -0.00786 -0.00777 2.66411 R13 2.05456 0.00001 -0.00001 0.00082 0.00081 2.05537 R14 2.67620 -0.00012 0.00011 -0.03769 -0.03765 2.63855 R15 2.74059 0.00000 -0.00026 -0.01751 -0.01777 2.72283 R16 2.53099 0.00015 -0.00026 0.04127 0.04102 2.57201 R17 1.88800 -0.00020 0.00057 -0.05189 -0.05132 1.83668 R18 2.44296 -0.00010 0.00014 -0.01644 -0.01630 2.42665 R19 2.07468 0.00005 -0.00014 0.01464 0.01449 2.08917 R20 2.65994 0.00009 -0.00038 0.03535 0.03497 2.69491 R21 2.65607 0.00006 0.00028 0.00128 0.00150 2.65756 R22 2.65046 -0.00001 -0.00038 0.01238 0.01197 2.66243 R23 2.63065 -0.00003 -0.00037 0.01566 0.01526 2.64591 R24 2.05277 0.00008 -0.00024 0.01996 0.01972 2.07250 R25 2.64933 0.00009 0.00013 0.00058 0.00075 2.65008 R26 2.05585 0.00008 -0.00010 0.01578 0.01568 2.07153 R27 2.64808 0.00010 -0.00050 0.02781 0.02736 2.67543 R28 2.85456 0.00005 -0.00006 0.00739 0.00732 2.86188 R29 2.63031 0.00005 0.00030 -0.00701 -0.00669 2.62362 R30 2.05531 0.00000 -0.00015 0.00977 0.00963 2.06494 R31 2.05236 0.00004 -0.00010 0.00962 0.00952 2.06188 R32 2.06931 -0.00016 -0.00017 -0.00743 -0.00760 2.06171 R33 2.07507 0.00020 0.00031 0.01263 0.01295 2.08802 R34 2.07116 -0.00005 -0.00019 -0.00091 -0.00111 2.07006 A1 1.84747 -0.00001 0.00002 -0.00272 -0.00270 1.84477 A2 1.94880 0.00000 -0.00003 0.00296 0.00294 1.95173 A3 1.94889 -0.00000 0.00005 -0.00324 -0.00319 1.94569 A4 1.90698 0.00001 0.00001 -0.00018 -0.00017 1.90682 A5 1.90721 -0.00000 -0.00004 0.00114 0.00110 1.90830 A6 1.90327 0.00000 -0.00002 0.00193 0.00192 1.90519 A7 2.05783 0.00001 -0.00001 0.00758 0.00758 2.06541 A8 2.18815 0.00002 0.00001 0.00914 0.00920 2.19735 A9 2.00536 0.00000 -0.00007 -0.00158 -0.00160 2.00376 A10 2.08967 -0.00003 0.00006 -0.00753 -0.00814 2.08154 A11 2.10943 -0.00000 -0.00002 0.00527 0.00494 2.11437 A12 2.09361 0.00000 0.00005 -0.00283 -0.00271 2.09090 A13 2.08015 0.00000 -0.00003 -0.00245 -0.00241 2.07774 A14 2.09357 -0.00001 0.00001 -0.00364 -0.00376 2.08981 A15 2.08437 0.00001 -0.00003 0.00376 0.00373 2.08810 A16 2.10525 -0.00000 0.00002 -0.00011 -0.00010 2.10515 A17 2.10368 -0.00003 0.00003 -0.01828 -0.01839 2.08530 A18 2.10604 0.00001 -0.00001 0.01059 0.01060 2.11663 A19 2.07347 0.00002 -0.00002 0.00767 0.00769 2.08116 A20 2.08928 0.00004 -0.00003 0.03054 0.03003 2.11931 A21 2.08481 0.00008 0.00009 0.05457 0.05463 2.13945 A22 2.10909 -0.00012 -0.00006 -0.08506 -0.08508 2.02402 A23 2.08073 0.00002 -0.00006 -0.00641 -0.00714 2.07359 A24 2.05895 0.00004 0.00020 0.02074 0.02093 2.07989 A25 2.14350 -0.00006 -0.00014 -0.01438 -0.01450 2.12900 A26 1.86295 0.00007 -0.00049 0.14292 0.14242 2.00537 A27 2.14221 -0.00011 -0.00011 -0.08929 -0.09122 2.05099 A28 2.02835 0.00004 0.00010 0.04272 0.04102 2.06938 A29 2.11252 0.00007 0.00001 0.04802 0.04619 2.15870 A30 2.11803 -0.00018 0.00078 -0.07268 -0.07190 2.04613 A31 2.15602 -0.00008 0.00038 -0.06929 -0.06938 2.08664 A32 2.05845 -0.00001 0.00001 0.03836 0.03754 2.09599 A33 2.06809 0.00009 -0.00042 0.02889 0.02809 2.09619 A34 2.10044 -0.00001 0.00023 -0.00779 -0.00739 2.09305 A35 2.09235 0.00002 -0.00014 -0.01134 -0.01163 2.08072 A36 2.08968 -0.00001 -0.00012 0.01858 0.01836 2.10804 A37 2.12007 -0.00004 0.00008 -0.01477 -0.01440 2.10568 A38 2.07971 -0.00004 0.00013 -0.01010 -0.01011 2.06960 A39 2.08332 0.00008 -0.00021 0.02486 0.02450 2.10782 A40 2.05509 0.00003 -0.00023 0.01482 0.01394 2.06903 A41 2.11170 -0.00014 -0.00027 -0.01397 -0.01536 2.09633 A42 2.11640 0.00011 0.00050 -0.00061 -0.00129 2.11511 A43 2.11766 0.00000 0.00013 0.00225 0.00275 2.12040 A44 2.08424 -0.00003 -0.00011 -0.00251 -0.00280 2.08143 A45 2.08126 0.00003 -0.00002 0.00028 0.00008 2.08133 A46 2.10445 -0.00007 0.00019 -0.02349 -0.02311 2.08134 A47 2.07174 0.00002 -0.00002 0.00873 0.00845 2.08019 A48 2.10691 0.00005 -0.00016 0.01509 0.01465 2.12156 A49 1.94575 -0.00015 -0.00013 -0.01666 -0.01675 1.92900 A50 1.94328 0.00013 -0.00024 0.01647 0.01625 1.95953 A51 1.94593 0.00004 0.00039 0.00321 0.00361 1.94955 A52 1.87368 -0.00002 -0.00021 -0.01530 -0.01546 1.85822 A53 1.88221 0.00011 0.00060 0.02489 0.02552 1.90773 A54 1.86925 -0.00011 -0.00042 -0.01281 -0.01325 1.85600 D1 3.13642 0.00002 -0.00252 0.05463 0.05212 -3.09465 D2 -1.07333 0.00003 -0.00250 0.05437 0.05186 -1.02147 D3 1.06267 0.00003 -0.00251 0.05667 0.05416 1.11683 D4 0.00462 -0.00003 0.00182 -0.03780 -0.03611 -0.03149 D5 -3.13789 -0.00002 0.00122 -0.00094 0.00042 -3.13747 D6 -3.14095 0.00001 0.00047 0.00711 0.00747 -3.13347 D7 0.00007 0.00000 0.00063 -0.01286 -0.01213 -0.01206 D8 0.00160 -0.00001 0.00110 -0.03139 -0.03054 -0.02894 D9 -3.14056 -0.00002 0.00126 -0.05136 -0.05014 3.09248 D10 -3.14105 0.00001 -0.00117 0.04024 0.03883 -3.10222 D11 0.00207 0.00003 -0.00068 0.07709 0.07678 0.07885 D12 -0.00032 0.00002 -0.00174 0.07486 0.07276 0.07244 D13 -3.14038 0.00005 -0.00125 0.11170 0.11070 -3.02968 D14 -0.00063 -0.00001 0.00000 -0.01486 -0.01476 -0.01539 D15 3.14128 -0.00001 0.00058 -0.03323 -0.03226 3.10902 D16 3.14153 0.00001 -0.00016 0.00496 0.00470 -3.13695 D17 0.00025 0.00000 0.00043 -0.01341 -0.01281 -0.01255 D18 -0.00164 0.00000 -0.00045 0.01670 0.01682 0.01518 D19 3.14114 0.00002 -0.00050 0.03075 0.03090 -3.11115 D20 3.13964 0.00001 -0.00104 0.03530 0.03450 -3.10905 D21 -0.00078 0.00002 -0.00109 0.04935 0.04858 0.04780 D22 0.00290 0.00001 -0.00022 0.02768 0.02733 0.03022 D23 -3.14026 0.00003 -0.00054 0.06054 0.06125 -3.07901 D24 -3.13985 0.00000 -0.00016 0.01389 0.01354 -3.12631 D25 0.00017 0.00001 -0.00048 0.04675 0.04747 0.04764 D26 -0.00190 -0.00003 0.00130 -0.07305 -0.07212 -0.07402 D27 3.13809 -0.00005 0.00079 -0.11174 -0.11115 3.02694 D28 3.14129 -0.00004 0.00163 -0.10651 -0.10404 3.03725 D29 -0.00191 -0.00006 0.00111 -0.14520 -0.14307 -0.14498 D30 -3.13420 -0.00006 -0.00383 -0.02343 -0.02668 3.12230 D31 -0.00778 0.00000 -0.00389 0.08593 0.08220 0.07441 D32 0.00580 -0.00004 -0.00415 0.00992 0.00562 0.01142 D33 3.13222 0.00002 -0.00421 0.11928 0.11450 -3.03647 D34 3.13649 -0.00010 0.00125 -0.17573 -0.17469 2.96180 D35 -0.00352 -0.00008 0.00176 -0.13747 -0.13550 -0.13902 D36 -3.09670 0.00001 -0.00026 -0.01867 -0.01869 -3.11539 D37 0.06078 -0.00005 -0.00020 -0.13305 -0.13350 -0.07272 D38 0.59079 0.00002 0.00046 0.14914 0.14888 0.73968 D39 -2.58923 -0.00003 -0.00023 0.08668 0.08717 -2.50206 D40 3.13060 -0.00006 -0.00057 -0.06495 -0.06385 3.06675 D41 0.02965 -0.00001 0.00020 -0.05002 -0.04862 -0.01896 D42 0.02764 -0.00001 0.00011 -0.00234 -0.00232 0.02531 D43 -3.07331 0.00004 0.00088 0.01259 0.01290 -3.06041 D44 3.14132 0.00005 0.00046 0.06014 0.06241 -3.07945 D45 0.01328 0.00002 -0.00030 0.03272 0.03412 0.04740 D46 -0.03672 0.00000 -0.00017 -0.00135 -0.00183 -0.03855 D47 3.11842 -0.00003 -0.00093 -0.02877 -0.03012 3.08830 D48 -0.00154 0.00003 0.00054 0.00712 0.00788 0.00634 D49 -3.12863 0.00003 0.00059 0.00740 0.00801 -3.12061 D50 3.09947 -0.00002 -0.00023 -0.00848 -0.00830 3.09117 D51 -0.02762 -0.00002 -0.00018 -0.00821 -0.00816 -0.03578 D52 -0.01562 -0.00004 -0.00110 -0.00714 -0.00830 -0.02392 D53 3.12940 -0.00014 -0.00397 -0.08593 -0.08996 3.03944 D54 3.11143 -0.00004 -0.00114 -0.00771 -0.00873 3.10271 D55 -0.02673 -0.00014 -0.00402 -0.08649 -0.09039 -0.11712 D56 0.00646 0.00003 0.00104 0.00314 0.00386 0.01032 D57 -3.12598 0.00002 0.00117 0.00033 0.00150 -3.12448 D58 -3.13857 0.00013 0.00392 0.08212 0.08640 -3.05216 D59 0.01217 0.00012 0.00405 0.07931 0.08405 0.09622 D60 2.81185 0.00007 -0.01446 0.01151 -0.00329 2.80856 D61 -1.37933 0.00004 -0.01497 -0.00802 -0.02336 -1.40269 D62 0.70717 0.00001 -0.01540 -0.01099 -0.02672 0.68045 D63 -0.32619 -0.00003 -0.01744 -0.07009 -0.08718 -0.41337 D64 1.76581 -0.00007 -0.01795 -0.08962 -0.10725 1.65856 D65 -2.43087 -0.00009 -0.01838 -0.09259 -0.11061 -2.54148 D66 0.01995 -0.00002 -0.00041 0.00065 0.00079 0.02074 D67 -3.13546 0.00002 0.00037 0.02857 0.02971 -3.10575 D68 -3.13077 -0.00001 -0.00054 0.00344 0.00313 -3.12764 D69 -0.00300 0.00003 0.00024 0.03136 0.03206 0.02906 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.880945 0.001800 NO RMS Displacement 0.194986 0.001200 NO Predicted change in Energy=-3.219292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036750 0.490011 0.166292 2 8 0 0.066114 0.327800 1.573776 3 6 0 1.261262 0.063552 2.168858 4 6 0 2.483505 -0.101722 1.513656 5 6 0 3.662177 -0.383134 2.230959 6 6 0 3.619250 -0.481083 3.609565 7 6 0 2.389539 -0.315708 4.278864 8 6 0 1.203542 -0.089791 3.577497 9 8 0 -0.006898 -0.059107 4.199065 10 1 0 0.006355 -0.324344 5.134012 11 6 0 2.280152 -0.329071 5.715501 12 7 0 1.114787 -0.147563 6.223408 13 6 0 1.018595 -0.129118 7.646127 14 6 0 1.988789 0.557104 8.398166 15 6 0 1.853342 0.656618 9.788200 16 6 0 0.760623 0.071032 10.443690 17 6 0 -0.216234 -0.596613 9.666238 18 6 0 -0.104608 -0.689989 8.285525 19 1 0 -0.873159 -1.175416 7.682045 20 1 0 -1.080794 -1.043102 10.163444 21 6 0 0.693281 0.070773 11.956632 22 1 0 -0.329658 -0.102758 12.293948 23 1 0 1.310383 -0.729647 12.403164 24 1 0 1.058740 1.013334 12.378506 25 1 0 2.611881 1.213536 10.350457 26 1 0 2.816709 1.053781 7.877926 27 1 0 3.205765 -0.403090 6.315490 28 1 0 4.519211 -0.669622 4.190525 29 1 0 4.593743 -0.537110 1.694237 30 1 0 2.529172 -0.031727 0.432880 31 1 0 -0.996971 0.738942 -0.080820 32 1 0 0.695203 1.305761 -0.164980 33 1 0 0.321658 -0.436177 -0.351449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417105 0.000000 3 C 2.385701 1.361003 0.000000 4 C 2.855196 2.455989 1.396596 0.000000 5 C 4.262505 3.724108 2.442903 1.408185 0.000000 6 C 5.062949 4.174147 2.816446 2.413848 1.382747 7 C 4.806043 3.623521 2.422596 2.775066 2.412067 8 C 3.651560 2.341585 1.418136 2.428556 2.818528 9 O 4.070220 2.654650 2.396876 3.662696 4.176188 10 H 5.034117 3.619964 3.243052 4.392357 4.668640 11 C 6.041313 4.742080 3.710925 4.212902 3.748994 12 N 6.185250 4.790069 4.062684 4.904819 4.741766 13 C 7.569364 6.163557 5.486026 6.305070 6.031343 14 C 8.460420 7.093769 6.291039 6.933634 6.459003 15 C 9.793307 8.413029 7.665289 8.333082 7.839952 16 C 10.311374 8.900766 8.289966 9.096355 8.722054 17 C 9.565235 8.149981 7.670040 8.602214 8.388743 18 C 8.205750 6.790627 6.312451 7.273417 7.137269 19 H 7.751652 6.360254 6.040366 7.104155 7.135216 20 H 10.175578 8.773663 8.403768 9.402619 9.265832 21 C 11.816045 10.404956 9.804243 10.596717 10.178855 22 H 12.147661 10.736111 10.250664 11.141300 10.829455 23 H 12.363282 10.951805 10.265116 10.970501 10.446280 24 H 12.266071 10.871865 10.255730 11.014457 10.568856 25 H 10.529577 9.181263 8.371690 8.935067 8.341386 26 H 8.216770 6.916294 5.999452 6.476893 5.887935 27 H 6.975164 5.733712 4.603629 4.865191 4.110000 28 H 6.134464 5.260446 3.903704 3.410606 2.157888 29 H 4.914852 4.611074 3.419281 2.162239 1.086091 30 H 2.560360 2.738167 2.151812 1.084003 2.154130 31 H 1.091609 2.009198 3.258347 3.919539 5.320812 32 H 1.099431 2.091754 2.703758 2.827871 4.170831 33 H 1.098660 2.086973 2.735787 2.874727 4.222642 6 7 8 9 10 6 C 0.000000 7 C 1.409787 0.000000 8 C 2.447403 1.396261 0.000000 9 O 3.697908 2.411457 1.361048 0.000000 10 H 3.924476 2.531979 1.977627 0.971932 0.000000 11 C 2.500252 1.440858 2.405703 2.757364 2.346977 12 N 3.635347 2.331205 2.648030 2.316024 1.564179 13 C 4.814677 3.640434 4.073021 3.597051 2.715413 14 C 5.164004 4.229782 4.926859 4.689876 3.919401 15 C 6.525973 5.620116 6.289054 5.933901 5.102461 16 C 7.428448 6.388115 6.882343 6.292962 5.377539 17 C 7.169907 5.991056 6.272591 5.497519 4.545850 18 C 5.981251 4.734363 4.923111 4.136027 3.174594 19 H 6.103190 4.792279 4.726370 3.758683 2.826719 20 H 8.084529 6.870269 7.035744 6.139651 5.195546 21 C 8.862244 7.872406 8.396193 7.790184 6.868489 22 H 9.547539 8.466460 8.850276 8.101432 7.171240 23 H 9.095056 8.206106 8.849477 8.336192 7.396306 24 H 9.256556 8.315141 8.871055 8.317991 7.441747 25 H 7.023258 6.265162 7.039536 6.805678 6.030352 26 H 4.606385 3.874431 4.733261 4.769203 4.162498 27 H 2.738445 2.195837 3.406414 3.862483 3.411497 28 H 1.087654 2.160685 3.421354 4.567106 4.623337 29 H 2.149711 3.404090 3.903873 5.260089 5.737721 30 H 3.388439 3.858982 3.413105 4.540545 5.343301 31 H 6.034641 5.620283 4.348832 4.464812 5.415876 32 H 5.098044 5.024708 4.026426 4.626089 5.586687 33 H 5.154198 5.072518 4.041573 4.577915 5.495653 11 12 13 14 15 11 C 0.000000 12 N 1.284130 0.000000 13 C 2.314913 1.426086 0.000000 14 C 2.840227 2.447450 1.406322 0.000000 15 C 4.211961 3.728258 2.429539 1.400158 0.000000 16 C 4.982451 4.240754 2.816553 2.434918 1.402360 17 C 4.681008 3.718378 2.413338 2.793062 2.422520 18 C 3.524537 2.456314 1.408898 2.439312 2.811575 19 H 3.811425 2.671335 2.162120 3.421287 3.902056 20 H 5.620497 4.598527 3.402894 3.885769 3.411599 21 C 6.452112 5.752843 4.327383 3.818054 2.528054 22 H 7.080839 6.240183 4.839496 4.581237 3.408946 23 H 6.769472 6.210191 4.803663 4.260983 3.009082 24 H 6.905760 6.263869 4.868493 4.112936 2.732824 25 H 4.896171 4.596348 3.413895 2.151879 1.096208 26 H 2.622261 2.660300 2.164763 1.096718 2.175997 27 H 1.105543 2.108545 2.574756 2.596256 3.874499 28 H 2.730369 3.999408 4.948499 5.060843 6.340326 29 H 4.643980 5.724358 6.955080 7.275009 8.628268 30 H 5.296840 5.961889 7.370364 8.005281 9.404923 31 H 6.743703 6.707362 8.032543 8.991165 10.272712 32 H 6.305934 6.565037 7.948387 8.692602 10.041338 33 H 6.376131 6.628808 8.033755 8.962237 10.312746 16 17 18 19 20 16 C 0.000000 17 C 1.415779 0.000000 18 C 2.446519 1.388361 0.000000 19 H 3.442319 2.168775 1.091099 0.000000 20 H 2.170402 1.092717 2.145741 2.493584 0.000000 21 C 1.514440 2.553141 3.833069 4.720045 2.757460 22 H 2.154616 2.676120 4.057455 4.766092 2.446936 23 H 2.186975 3.136722 4.354162 5.220683 3.291250 24 H 2.172630 3.402041 4.583359 5.529883 3.703111 25 H 2.177422 3.426810 3.907258 4.997301 4.331655 26 H 3.431681 3.888522 3.426510 4.315416 4.981068 27 H 4.821364 4.793228 3.862890 4.370535 5.795770 28 H 7.333323 7.239696 6.176499 6.443926 8.196054 29 H 9.571602 9.310865 8.095860 8.133159 10.207049 30 H 10.166349 9.649417 8.308679 8.089145 10.427781 31 H 10.691144 9.869062 8.534277 7.996384 10.398445 32 H 10.680483 10.054978 8.719734 8.378054 10.740003 33 H 10.815959 10.033400 8.651210 8.155432 10.625357 21 22 23 24 25 21 C 0.000000 22 H 1.091009 0.000000 23 H 1.104933 1.759162 0.000000 24 H 1.095426 1.783385 1.761225 0.000000 25 H 2.750769 3.763302 3.111827 2.562286 0.000000 26 H 4.702244 5.544228 5.091897 4.831906 2.486139 27 H 6.193514 6.952077 6.384270 6.586057 4.387156 28 H 8.688978 9.460355 8.817461 9.047112 6.717808 29 H 10.995448 11.695401 11.202618 11.360182 9.051115 30 H 11.669528 12.200938 12.052396 12.081072 9.995792 31 H 12.173893 12.421298 12.780082 12.630758 11.048104 32 H 12.184363 12.580109 12.746748 12.552160 10.689087 33 H 12.324121 12.666548 12.796244 12.833399 11.067857 26 27 28 29 30 26 H 0.000000 27 H 2.171416 0.000000 28 H 4.411978 2.512300 0.000000 29 H 6.627729 4.827051 2.500914 0.000000 30 H 7.529258 5.933025 4.299659 2.471616 0.000000 31 H 8.830907 7.738217 7.117352 6.002934 3.645751 32 H 8.321816 7.156786 6.123365 4.695900 2.347287 33 H 8.727420 7.264106 6.188979 4.737691 2.377365 31 32 33 31 H 0.000000 32 H 1.786566 0.000000 33 H 1.786877 1.791272 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.326211 -1.682830 -0.450356 2 8 0 3.924053 -1.542612 -0.300428 3 6 0 3.418773 -0.297571 -0.083881 4 6 0 4.162793 0.877547 0.042670 5 6 0 3.534313 2.115916 0.275995 6 6 0 2.155873 2.179602 0.364522 7 6 0 1.397237 0.998091 0.238027 8 6 0 2.008989 -0.244372 0.060296 9 8 0 1.298692 -1.405351 0.068088 10 1 0 0.365996 -1.312720 0.325284 11 6 0 -0.043608 0.996806 0.243948 12 7 0 -0.636404 -0.133215 0.100301 13 6 0 -2.062217 -0.123543 0.074072 14 6 0 -2.735914 0.874518 -0.652391 15 6 0 -4.131651 0.839685 -0.757969 16 6 0 -4.870164 -0.179065 -0.138808 17 6 0 -4.171527 -1.186336 0.569530 18 6 0 -2.786837 -1.174771 0.669755 19 1 0 -2.245135 -1.968086 1.187159 20 1 0 -4.734394 -1.994581 1.042764 21 6 0 -6.383882 -0.133228 -0.148092 22 1 0 -6.797749 -1.121155 0.059307 23 1 0 -6.787106 0.544145 0.626151 24 1 0 -6.772297 0.228228 -1.106445 25 1 0 -4.632624 1.617351 -1.346132 26 1 0 -2.152561 1.642708 -1.174285 27 1 0 -0.572975 1.966700 0.280013 28 1 0 1.642963 3.126671 0.516100 29 1 0 4.138479 3.009793 0.400733 30 1 0 5.244304 0.839838 -0.020374 31 1 0 5.496513 -2.740470 -0.660131 32 1 0 5.710099 -1.081005 -1.286530 33 1 0 5.859010 -1.403915 0.469092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872359 0.1659225 0.1505017 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1196.8952498417 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.75D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009841 -0.000367 0.005910 Ang= 1.32 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) = -785.794299915 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.000659904 -0.000082859 0.000515608 2 8 0.000403213 0.000551154 -0.001653004 3 6 -0.001465516 -0.001977053 -0.001475985 4 6 -0.003353616 0.001056871 0.000685429 5 6 -0.000414715 -0.001509126 0.002280937 6 6 0.001067437 0.002354444 -0.002685943 7 6 0.010198895 -0.001369511 0.007596466 8 6 -0.027664223 -0.006770052 0.007998659 9 8 -0.010620185 0.010757158 -0.072331144 10 1 0.020894111 0.003101436 0.012067378 11 6 0.010197677 0.005747179 -0.014417447 12 7 0.004688843 -0.020781506 0.064107762 13 6 0.002390209 0.010726088 -0.005931692 14 6 -0.003224878 0.001202678 0.006347510 15 6 0.002379319 0.000828794 -0.006655162 16 6 0.001739680 -0.007710117 0.000036591 17 6 0.003278348 0.002716730 0.008751837 18 6 0.005791440 0.005058430 -0.006064028 19 1 0.002451778 0.000655220 0.002436704 20 1 0.003102579 0.001349568 -0.000879469 21 6 0.000493710 -0.001937737 -0.001044901 22 1 -0.002419602 0.001778350 0.002722731 23 1 -0.001382479 0.002043981 -0.004105392 24 1 -0.001797339 0.000693881 0.000104762 25 1 -0.004745858 -0.003921048 -0.000708560 26 1 -0.005522085 -0.002414798 0.005233924 27 1 -0.006518474 -0.003296422 -0.001744571 28 1 -0.000238519 -0.000129802 -0.000382492 29 1 -0.000245900 0.001141885 -0.000226389 30 1 -0.000274490 0.000601406 -0.000359225 31 1 0.000103626 -0.000180249 -0.000267313 32 1 -0.000197964 -0.000407012 0.000365373 33 1 0.000245073 0.000122040 -0.000318952 ------------------------------------------------------------------- Cartesian Forces: Max 0.072331144 RMS 0.011367086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103778390 RMS 0.016890728 Search for a local minimum. Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 8 5 9 10 11 12 13 14 15 16 17 18 19 20 22 21 ITU= 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00708 0.01038 0.01352 0.01459 Eigenvalues --- 0.01749 0.01766 0.01929 0.01969 0.01981 Eigenvalues --- 0.02017 0.02039 0.02046 0.02071 0.02093 Eigenvalues --- 0.02099 0.02101 0.02117 0.02132 0.02147 Eigenvalues --- 0.02153 0.02169 0.02243 0.02317 0.03339 Eigenvalues --- 0.06559 0.06867 0.07060 0.10028 0.10646 Eigenvalues --- 0.13956 0.15888 0.15948 0.15978 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16023 0.16191 0.16454 0.19954 Eigenvalues --- 0.20803 0.22091 0.22185 0.23048 0.23411 Eigenvalues --- 0.23988 0.24226 0.24879 0.24930 0.24988 Eigenvalues --- 0.25014 0.26996 0.30298 0.31421 0.33484 Eigenvalues --- 0.33632 0.33772 0.33796 0.34004 0.34284 Eigenvalues --- 0.34586 0.34618 0.34695 0.34899 0.35078 Eigenvalues --- 0.35251 0.35289 0.35493 0.36591 0.39722 Eigenvalues --- 0.40455 0.40582 0.41308 0.42740 0.43023 Eigenvalues --- 0.43268 0.43860 0.44293 0.45276 0.46133 Eigenvalues --- 0.47240 0.48138 0.48693 0.49514 0.52368 Eigenvalues --- 0.61494 0.69417 1.19818 RFO step: Lambda=-4.43921604D-05 EMin= 2.52852284D-05 Quartic linear search produced a step of -0.99355. Iteration 1 RMS(Cart)= 0.21625948 RMS(Int)= 0.01403105 Iteration 2 RMS(Cart)= 0.01962668 RMS(Int)= 0.00032747 Iteration 3 RMS(Cart)= 0.00041470 RMS(Int)= 0.00004903 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67794 -0.00037 -0.00140 -0.00000 -0.00140 2.67654 R2 2.06284 -0.00008 -0.00023 0.00002 -0.00021 2.06263 R3 2.07762 -0.00053 -0.00129 0.00015 -0.00114 2.07648 R4 2.07617 0.00011 0.00009 -0.00007 0.00002 2.07618 R5 2.57192 -0.00047 0.00269 -0.00011 0.00258 2.57451 R6 2.63918 -0.01098 -0.01024 0.00005 -0.01018 2.62900 R7 2.67989 0.00404 0.00326 0.00012 0.00339 2.68328 R8 2.66108 -0.00910 -0.00187 -0.00007 -0.00194 2.65915 R9 2.04847 0.00039 0.00036 0.00002 0.00038 2.04885 R10 2.61301 -0.00379 -0.00465 -0.00004 -0.00469 2.60832 R11 2.05241 -0.00026 -0.00079 0.00003 -0.00076 2.05165 R12 2.66411 0.00783 0.00772 0.00001 0.00772 2.67183 R13 2.05537 -0.00038 -0.00080 0.00006 -0.00074 2.05463 R14 2.63855 0.05573 0.03741 0.00036 0.03778 2.67633 R15 2.72283 0.04729 0.01765 0.00025 0.01791 2.74073 R16 2.57201 -0.03635 -0.04075 0.00111 -0.03964 2.53237 R17 1.83668 0.01105 0.05099 -0.00116 0.04983 1.88652 R18 2.42665 0.01752 0.01620 -0.00023 0.01597 2.44262 R19 2.08917 -0.00618 -0.01440 0.00049 -0.01391 2.07526 R20 2.69491 0.00022 -0.03475 0.00122 -0.03353 2.66139 R21 2.65756 -0.00141 -0.00149 -0.00104 -0.00248 2.65508 R22 2.66243 -0.00664 -0.01190 0.00234 -0.00953 2.65290 R23 2.64591 -0.00448 -0.01517 0.00198 -0.01318 2.63274 R24 2.07250 -0.00774 -0.01960 0.00094 -0.01866 2.05384 R25 2.65008 -0.00321 -0.00074 -0.00117 -0.00194 2.64814 R26 2.07153 -0.00564 -0.01558 0.00044 -0.01514 2.05640 R27 2.67543 -0.01211 -0.02718 0.00269 -0.02453 2.65091 R28 2.86188 -0.00209 -0.00727 0.00011 -0.00717 2.85471 R29 2.62362 0.00234 0.00664 -0.00162 0.00501 2.62864 R30 2.06494 -0.00341 -0.00956 0.00061 -0.00895 2.05599 R31 2.06188 -0.00337 -0.00946 0.00046 -0.00900 2.05288 R32 2.06171 0.00283 0.00755 0.00050 0.00805 2.06975 R33 2.08802 -0.00391 -0.01286 0.00195 -0.01091 2.07711 R34 2.07006 0.00004 0.00110 -0.00217 -0.00107 2.06899 A1 1.84477 0.00051 0.00268 -0.00002 0.00266 1.84743 A2 1.95173 -0.00057 -0.00292 0.00020 -0.00271 1.94902 A3 1.94569 0.00043 0.00317 -0.00025 0.00292 1.94862 A4 1.90682 0.00006 0.00016 -0.00030 -0.00013 1.90668 A5 1.90830 -0.00018 -0.00109 0.00034 -0.00074 1.90756 A6 1.90519 -0.00023 -0.00190 0.00002 -0.00188 1.90331 A7 2.06541 -0.00310 -0.00753 0.00000 -0.00752 2.05788 A8 2.19735 -0.00885 -0.00914 -0.00005 -0.00922 2.18814 A9 2.00376 -0.00133 0.00159 -0.00025 0.00132 2.00508 A10 2.08154 0.01022 0.00808 0.00032 0.00843 2.08997 A11 2.11437 -0.00129 -0.00491 0.00003 -0.00487 2.10950 A12 2.09090 0.00025 0.00269 -0.00006 0.00262 2.09352 A13 2.07774 0.00105 0.00239 0.00004 0.00242 2.08016 A14 2.08981 0.00384 0.00374 -0.00020 0.00354 2.09335 A15 2.08810 -0.00244 -0.00371 0.00012 -0.00359 2.08451 A16 2.10515 -0.00140 0.00010 0.00008 0.00017 2.10532 A17 2.08530 0.01893 0.01827 0.00017 0.01844 2.10374 A18 2.11663 -0.00964 -0.01053 -0.00004 -0.01057 2.10606 A19 2.08116 -0.00928 -0.00764 -0.00013 -0.00778 2.07338 A20 2.11931 -0.03125 -0.02984 0.00016 -0.02965 2.08965 A21 2.13945 -0.07251 -0.05428 -0.00097 -0.05525 2.08420 A22 2.02402 0.10378 0.08453 0.00078 0.08532 2.10933 A23 2.07359 -0.00035 0.00709 -0.00055 0.00655 2.08015 A24 2.07989 -0.04654 -0.02080 -0.00137 -0.02220 2.05769 A25 2.12900 0.04699 0.01440 0.00199 0.01635 2.14535 A26 2.00537 -0.03574 -0.14150 0.00552 -0.13598 1.86939 A27 2.05099 0.09105 0.09063 0.00012 0.09065 2.14164 A28 2.06938 -0.04348 -0.04076 -0.00039 -0.04125 2.02812 A29 2.15870 -0.04669 -0.04589 0.00057 -0.04542 2.11328 A30 2.04613 0.01400 0.07144 -0.00040 0.07104 2.11716 A31 2.08664 0.01661 0.06893 0.00011 0.06901 2.15565 A32 2.09599 -0.00895 -0.03730 -0.00047 -0.03781 2.05818 A33 2.09619 -0.00758 -0.02791 0.00048 -0.02743 2.06876 A34 2.09305 0.00245 0.00735 -0.00041 0.00696 2.10000 A35 2.08072 0.00068 0.01155 0.00086 0.01242 2.09314 A36 2.10804 -0.00311 -0.01824 -0.00059 -0.01882 2.08923 A37 2.10568 0.00287 0.01430 0.00003 0.01426 2.11994 A38 2.06960 0.00112 0.01004 -0.00045 0.00963 2.07922 A39 2.10782 -0.00399 -0.02434 0.00042 -0.02389 2.08393 A40 2.06903 -0.00317 -0.01385 0.00028 -0.01343 2.05560 A41 2.09633 0.00413 0.01526 0.00193 0.01752 2.11385 A42 2.11511 -0.00087 0.00128 -0.00301 -0.00141 2.11370 A43 2.12040 0.00044 -0.00273 -0.00032 -0.00314 2.11726 A44 2.08143 -0.00096 0.00279 0.00043 0.00326 2.08469 A45 2.08133 0.00052 -0.00007 -0.00010 -0.00013 2.08120 A46 2.08134 0.00499 0.02297 -0.00005 0.02292 2.10426 A47 2.08019 -0.00188 -0.00840 -0.00050 -0.00886 2.07133 A48 2.12156 -0.00310 -0.01455 0.00050 -0.01401 2.10755 A49 1.92900 0.00330 0.01665 0.00051 0.01716 1.94616 A50 1.95953 -0.00412 -0.01614 -0.00046 -0.01659 1.94294 A51 1.94955 0.00011 -0.00359 0.00003 -0.00356 1.94599 A52 1.85822 0.00116 0.01536 -0.00569 0.00969 1.86791 A53 1.90773 -0.00247 -0.02535 0.00396 -0.02140 1.88634 A54 1.85600 0.00196 0.01317 0.00157 0.01474 1.87074 D1 -3.09465 -0.00016 -0.05178 -0.00824 -0.06003 3.12851 D2 -1.02147 -0.00008 -0.05153 -0.00851 -0.06004 -1.08151 D3 1.11683 -0.00048 -0.05381 -0.00851 -0.06232 1.05451 D4 -0.03149 0.00069 0.03588 0.00928 0.04516 0.01367 D5 -3.13747 -0.00094 -0.00041 0.00861 0.00820 -3.12927 D6 -3.13347 -0.00138 -0.00743 -0.00126 -0.00865 3.14106 D7 -0.01206 -0.00065 0.01205 -0.00068 0.01138 -0.00068 D8 -0.02894 0.00008 0.03034 -0.00057 0.02980 0.00087 D9 3.09248 0.00082 0.04982 0.00000 0.04984 -3.14087 D10 -3.10222 0.00018 -0.03858 0.00173 -0.03686 -3.13907 D11 0.07885 -0.00356 -0.07628 -0.00041 -0.07665 0.00220 D12 0.07244 -0.00094 -0.07229 0.00111 -0.07118 0.00126 D13 -3.02968 -0.00467 -0.10999 -0.00103 -0.11097 -3.14065 D14 -0.01539 0.00040 0.01466 -0.00047 0.01419 -0.00120 D15 3.10902 0.00030 0.03206 -0.00019 0.03186 3.14087 D16 -3.13695 -0.00032 -0.00467 -0.00104 -0.00569 3.14054 D17 -0.01255 -0.00042 0.01272 -0.00075 0.01197 -0.00058 D18 0.01518 -0.00061 -0.01671 0.00091 -0.01582 -0.00064 D19 -3.11115 -0.00161 -0.03070 0.00055 -0.03017 -3.14132 D20 -3.10905 -0.00050 -0.03428 0.00062 -0.03366 3.14047 D21 0.04780 -0.00150 -0.04827 0.00026 -0.04801 -0.00021 D22 0.03022 -0.00105 -0.02715 -0.00032 -0.02746 0.00276 D23 -3.07901 -0.00359 -0.06086 0.00089 -0.06000 -3.13901 D24 -3.12631 -0.00008 -0.01345 0.00003 -0.01341 -3.13972 D25 0.04764 -0.00262 -0.04716 0.00125 -0.04594 0.00169 D26 -0.07402 0.00239 0.07165 -0.00068 0.07097 -0.00305 D27 3.02694 0.00398 0.11043 0.00145 0.11194 3.13888 D28 3.03725 0.00182 0.10337 -0.00185 0.10148 3.13872 D29 -0.14498 0.00342 0.14215 0.00028 0.14245 -0.00253 D30 3.12230 0.00718 0.02651 0.00641 0.03289 -3.12800 D31 0.07441 -0.00027 -0.08167 0.00298 -0.07870 -0.00428 D32 0.01142 0.00691 -0.00558 0.00757 0.00200 0.01342 D33 -3.03647 -0.00054 -0.11376 0.00414 -0.10959 3.13713 D34 2.96180 0.00928 0.17356 0.00039 0.17397 3.13577 D35 -0.13902 0.00662 0.13463 -0.00176 0.13286 -0.00616 D36 -3.11539 0.00110 0.01857 -0.00006 0.01849 -3.09689 D37 -0.07272 0.00971 0.13264 0.00350 0.13615 0.06343 D38 0.73968 0.00216 -0.14792 -0.01719 -0.16509 0.57458 D39 -2.50206 0.00257 -0.08661 -0.01587 -0.10249 -2.60455 D40 3.06675 0.00076 0.06343 -0.00002 0.06343 3.13019 D41 -0.01896 0.00059 0.04831 0.00280 0.05116 0.03219 D42 0.02531 0.00043 0.00231 -0.00129 0.00103 0.02635 D43 -3.06041 0.00026 -0.01282 0.00153 -0.01124 -3.07165 D44 -3.07945 -0.00199 -0.06201 0.00064 -0.06131 -3.14077 D45 0.04740 -0.00107 -0.03390 -0.00295 -0.03684 0.01056 D46 -0.03855 -0.00019 0.00182 0.00195 0.00375 -0.03480 D47 3.08830 0.00074 0.02993 -0.00165 0.02823 3.11653 D48 0.00634 -0.00057 -0.00783 0.00177 -0.00601 0.00033 D49 -3.12061 -0.00017 -0.00796 0.00208 -0.00585 -3.12646 D50 3.09117 -0.00027 0.00825 -0.00105 0.00726 3.09842 D51 -0.03578 0.00013 0.00811 -0.00074 0.00741 -0.02837 D52 -0.02392 0.00033 0.00824 -0.00286 0.00534 -0.01858 D53 3.03944 0.00162 0.08938 -0.01436 0.07508 3.11452 D54 3.10271 -0.00003 0.00867 -0.00318 0.00547 3.10817 D55 -0.11712 0.00125 0.08981 -0.01468 0.07521 -0.04191 D56 0.01032 -0.00005 -0.00383 0.00357 -0.00027 0.01005 D57 -3.12448 0.00002 -0.00149 0.00341 0.00191 -3.12258 D58 -3.05216 -0.00158 -0.08585 0.01497 -0.07089 -3.12305 D59 0.09622 -0.00151 -0.08350 0.01481 -0.06872 0.02750 D60 2.80856 -0.00126 0.00327 -0.26355 -0.26021 2.54835 D61 -1.40269 -0.00026 0.02321 -0.27069 -0.24743 -1.65012 D62 0.68045 -0.00050 0.02655 -0.26898 -0.24237 0.43807 D63 -0.41337 -0.00003 0.08662 -0.27521 -0.18865 -0.60202 D64 1.65856 0.00097 0.10655 -0.28235 -0.17586 1.48270 D65 -2.54148 0.00073 0.10989 -0.28064 -0.17081 -2.71229 D66 0.02074 0.00010 -0.00078 -0.00314 -0.00395 0.01679 D67 -3.10575 -0.00086 -0.02952 0.00055 -0.02899 -3.13474 D68 -3.12764 0.00002 -0.00311 -0.00298 -0.00611 -3.13375 D69 0.02906 -0.00094 -0.03185 0.00072 -0.03115 -0.00209 Item Value Threshold Converged? Maximum Force 0.103778 0.000450 NO RMS Force 0.016891 0.000300 NO Maximum Displacement 0.853821 0.001800 NO RMS Displacement 0.215334 0.001200 NO Predicted change in Energy=-1.436411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095168 0.250450 -0.042645 2 8 0 0.052270 0.230783 1.372930 3 6 0 1.223920 0.048981 2.043927 4 6 0 2.474290 -0.105495 1.453866 5 6 0 3.626462 -0.287473 2.240940 6 6 0 3.523683 -0.312871 3.617137 7 6 0 2.267392 -0.156487 4.246669 8 6 0 1.104614 0.024346 3.458623 9 8 0 -0.117348 0.175573 3.987516 10 1 0 -0.016013 0.127478 4.979496 11 6 0 2.187852 -0.183880 5.694560 12 7 0 1.071816 -0.062041 6.335168 13 6 0 1.034777 -0.039468 7.742844 14 6 0 2.056661 0.507435 8.537007 15 6 0 1.944923 0.506597 9.925702 16 6 0 0.823241 -0.033622 10.568920 17 6 0 -0.201568 -0.556932 9.766573 18 6 0 -0.106543 -0.553025 8.378814 19 1 0 -0.908434 -0.954931 7.765976 20 1 0 -1.092736 -0.966902 10.237154 21 6 0 0.725833 -0.061720 12.076163 22 1 0 -0.307360 0.071585 12.414320 23 1 0 1.075753 -1.021638 12.481453 24 1 0 1.336718 0.724016 12.532411 25 1 0 2.741368 0.948036 10.521506 26 1 0 2.920290 0.970021 8.066486 27 1 0 3.135295 -0.332825 6.229510 28 1 0 4.406180 -0.452478 4.236689 29 1 0 4.590535 -0.406374 1.756027 30 1 0 2.569280 -0.086542 0.373998 31 1 0 -0.936374 0.391821 -0.370217 32 1 0 0.711295 1.079050 -0.418448 33 1 0 0.478968 -0.695119 -0.449670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416362 0.000000 3 C 2.380852 1.362370 0.000000 4 C 2.833102 2.446593 1.391209 0.000000 5 C 4.239594 3.714415 2.433972 1.407161 0.000000 6 C 5.046390 4.169260 2.809775 2.413291 1.380263 7 C 4.825181 3.648988 2.446042 2.800921 2.426350 8 C 3.650888 2.345242 1.419931 2.431445 2.817747 9 O 4.036455 2.620663 2.364859 3.635240 4.157048 10 H 5.024876 3.608691 3.187657 4.322726 4.575969 11 C 6.122376 4.838299 3.782923 4.251080 3.742702 12 N 6.459721 5.074349 4.295371 5.078970 4.831122 13 C 7.847341 6.450904 5.702741 6.451962 6.086812 14 C 8.804768 7.444335 6.562296 7.121867 6.537324 15 C 10.141753 8.764024 7.927903 8.510400 7.906560 16 C 10.640306 9.232038 8.534804 9.263657 8.790775 17 C 9.846862 8.434345 7.876447 8.744434 8.447578 18 C 8.462105 7.051381 6.501025 7.403775 7.188834 19 H 7.964592 6.572663 6.188426 7.211595 7.178913 20 H 10.419565 9.017757 8.574840 9.519026 9.309773 21 C 12.139222 10.728394 10.045203 10.765325 10.256521 22 H 12.464751 11.048392 10.482861 11.309310 10.913365 23 H 12.626670 11.225656 10.493338 11.153606 10.578904 24 H 12.645068 11.243980 10.510789 11.167646 10.591525 25 H 10.912850 9.562538 8.659116 9.132544 8.418886 26 H 8.617257 7.319543 6.324334 6.714343 6.001413 27 H 6.994463 5.780057 4.617167 4.826529 4.018954 28 H 6.114870 5.255901 3.896979 3.405393 2.149000 29 H 4.886201 4.598758 3.409447 2.158777 1.085687 30 H 2.531479 2.726518 2.148727 1.084204 2.154874 31 H 1.091498 2.010452 3.257684 3.899646 5.300854 32 H 1.098826 2.088757 2.717925 2.831405 4.175874 33 H 1.098668 2.088358 2.706781 2.820003 4.160802 6 7 8 9 10 6 C 0.000000 7 C 1.413872 0.000000 8 C 2.447598 1.416252 0.000000 9 O 3.692270 2.421654 1.340070 0.000000 10 H 3.818295 2.414872 1.891956 0.998302 0.000000 11 C 2.473210 1.450333 2.493226 2.890874 2.337794 12 N 3.669095 2.408350 2.878029 2.642355 1.748467 13 C 4.826060 3.708945 4.285266 3.933971 2.961102 14 C 5.199055 4.346516 5.189389 5.053150 4.134759 15 C 6.554541 5.726699 6.539251 6.294807 5.334225 16 C 7.463086 6.486257 7.116098 6.651568 5.654376 17 C 7.193929 6.060154 6.467939 5.825905 4.839314 18 C 5.992476 4.781990 5.099856 4.451345 3.467945 19 H 6.104815 4.807172 4.854342 4.022514 3.119695 20 H 8.097141 6.916151 7.194401 6.427644 5.477223 21 C 8.913257 7.980373 8.626290 8.135938 7.137844 22 H 9.602871 8.566907 9.066445 8.429588 7.440741 23 H 9.223384 8.365414 9.083302 8.660472 7.667581 24 H 9.237968 8.384208 9.103682 8.685063 7.696250 25 H 7.062026 6.388912 7.308658 7.173700 6.244224 26 H 4.669754 4.035629 5.042161 5.147465 4.342956 27 H 2.641161 2.171637 3.453846 3.983051 3.421280 28 H 1.087261 2.159196 3.425359 4.573712 4.521494 29 H 2.147242 3.415075 3.903331 5.242362 5.647657 30 H 3.388225 3.885050 3.416498 4.510453 5.285845 31 H 6.023927 5.646273 4.354388 4.439302 5.434738 32 H 5.112036 5.070631 4.037175 4.573339 5.529219 33 H 5.094637 5.054126 4.022912 4.560955 5.513394 11 12 13 14 15 11 C 0.000000 12 N 1.292579 0.000000 13 C 2.354974 1.408345 0.000000 14 C 2.928247 2.478371 1.405007 0.000000 15 C 4.293989 3.738663 2.427225 1.393184 0.000000 16 C 5.064003 4.241138 2.833988 2.437773 1.401333 17 C 4.736010 3.693368 2.427303 2.782860 2.400799 18 C 3.550455 2.409581 1.403855 2.414343 2.779240 19 H 3.804243 2.601125 2.148180 3.394819 3.865505 20 H 5.657786 4.552972 3.407055 3.870771 3.390512 21 C 6.548074 5.751411 4.344375 3.823698 2.536463 22 H 7.172623 6.235068 4.861723 4.562030 3.384558 23 H 6.928241 6.220745 4.839499 4.342683 3.102067 24 H 6.950173 6.252510 4.859426 4.065523 2.685538 25 H 4.988689 4.618775 3.407136 2.145038 1.088198 26 H 2.737515 2.734863 2.163093 1.086844 2.150067 27 H 1.098183 2.083851 2.605459 2.682169 3.972840 28 H 2.668055 3.959046 4.881604 4.993437 6.272359 29 H 4.618921 5.785195 6.972805 7.296386 8.635762 30 H 5.335105 6.146426 7.527072 8.200629 9.590449 31 H 6.846440 7.014343 8.360217 9.397355 10.692100 32 H 6.414365 6.858818 8.243932 9.073970 10.433167 33 H 6.397907 6.840050 8.237481 9.203022 10.547109 16 17 18 19 20 16 C 0.000000 17 C 1.402800 0.000000 18 C 2.435333 1.391015 0.000000 19 H 3.421112 2.158809 1.086337 0.000000 20 H 2.156861 1.087981 2.144131 2.478070 0.000000 21 C 1.510649 2.537619 3.821600 4.695356 2.740165 22 H 2.166756 2.723378 4.088493 4.798138 2.536793 23 H 2.167423 3.036128 4.295239 5.116364 3.121253 24 H 2.166326 3.414235 4.578887 5.529780 3.745617 25 H 2.155251 3.390534 3.867158 4.953310 4.295136 26 H 3.415712 3.868834 3.402783 4.295914 4.956596 27 H 4.926012 4.867823 3.895833 4.370297 5.859993 28 H 7.287664 7.198741 6.126335 6.399489 8.155262 29 H 9.591587 9.335726 8.120674 8.164500 10.224641 30 H 10.343496 9.804048 8.453089 8.215226 10.557805 31 H 11.087920 10.207576 8.838942 8.246948 10.695181 32 H 11.044131 10.355888 8.984672 8.587513 10.999195 33 H 11.043796 10.239817 8.849019 8.336020 10.805199 21 22 23 24 25 21 C 0.000000 22 H 1.095267 0.000000 23 H 1.099157 1.764269 0.000000 24 H 1.094862 1.772739 1.765788 0.000000 25 H 2.738420 3.694003 3.239642 2.463121 0.000000 26 H 4.685898 5.488950 5.182755 4.744755 2.461629 27 H 6.329483 7.089944 6.618382 6.639153 4.496333 28 H 8.669199 9.453347 8.910209 8.923270 6.650712 29 H 11.025421 11.739550 11.303407 11.313512 9.060213 30 H 11.846501 12.380203 12.235012 12.247580 10.201563 31 H 12.565071 12.804008 13.084799 13.105537 11.509335 32 H 12.546588 12.912497 13.074906 12.970811 11.127486 33 H 12.544267 12.910786 12.949005 13.087555 11.321886 26 27 28 29 30 26 H 0.000000 27 H 2.262325 0.000000 28 H 4.347266 2.366601 0.000000 29 H 6.671288 4.704804 2.487930 0.000000 30 H 7.772639 5.887958 4.292843 2.469366 0.000000 31 H 9.294415 7.788453 7.104880 5.975345 3.615564 32 H 8.768446 7.215574 6.137430 4.688637 2.332098 33 H 9.014303 7.197137 6.119137 4.674768 2.327703 31 32 33 31 H 0.000000 32 H 1.785896 0.000000 33 H 1.786322 1.789589 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.556456 -1.523530 -0.224678 2 8 0 4.140723 -1.481941 -0.217444 3 6 0 3.539210 -0.271811 -0.044760 4 6 0 4.201394 0.941670 0.111566 5 6 0 3.482850 2.139272 0.283450 6 6 0 2.102805 2.118759 0.296926 7 6 0 1.400886 0.901714 0.138358 8 6 0 2.119757 -0.306530 -0.032344 9 8 0 1.520296 -1.495287 -0.184956 10 1 0 0.535740 -1.334871 -0.145930 11 6 0 -0.049355 0.908677 0.153130 12 7 0 -0.754269 -0.167592 0.028629 13 6 0 -2.161401 -0.120760 -0.006321 14 6 0 -2.888454 0.944862 -0.562997 15 6 0 -4.281296 0.916070 -0.574168 16 6 0 -4.994903 -0.163545 -0.036647 17 6 0 -4.259651 -1.232650 0.496518 18 6 0 -2.868713 -1.220498 0.504656 19 1 0 -2.308281 -2.056181 0.914141 20 1 0 -4.786062 -2.092870 0.904704 21 6 0 -6.505460 -0.170880 -0.021648 22 1 0 -6.903435 -1.182512 -0.155156 23 1 0 -6.897494 0.205659 0.933692 24 1 0 -6.917637 0.463570 -0.813043 25 1 0 -4.824705 1.745175 -1.023018 26 1 0 -2.363287 1.777425 -1.023723 27 1 0 -0.528149 1.886787 0.294770 28 1 0 1.535772 3.037051 0.428654 29 1 0 4.023319 3.073117 0.404043 30 1 0 5.285128 0.972085 0.101930 31 1 0 5.823170 -2.573208 -0.360356 32 1 0 5.975503 -0.933563 -1.051574 33 1 0 5.977406 -1.161620 0.723423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3489265 0.1574902 0.1431016 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.1475604655 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002417 0.000017 -0.000026 Ang= -0.28 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999907 -0.012237 0.000387 -0.005939 Ang= -1.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.818102218 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020497 0.000133057 -0.000009353 2 8 -0.000024796 -0.000184444 -0.000076930 3 6 -0.000141100 0.000098151 0.000149704 4 6 0.000060238 -0.000043777 -0.000011941 5 6 -0.000055438 0.000030325 -0.000066727 6 6 -0.000032430 -0.000039981 0.000005444 7 6 -0.000217695 0.000186834 0.000060883 8 6 -0.000006444 0.000183488 0.000395734 9 8 -0.000198779 0.000016114 -0.000244191 10 1 0.001055763 -0.000280022 -0.000314397 11 6 -0.000170977 -0.000558353 -0.000081928 12 7 -0.000389241 0.000457881 0.000551899 13 6 0.000501086 -0.000234441 -0.000136906 14 6 -0.000224763 0.000205718 -0.000006226 15 6 -0.000081513 -0.000063960 -0.000057972 16 6 0.000322255 -0.000092620 -0.000055396 17 6 0.000118088 -0.000019743 0.000129915 18 6 0.000115419 0.000298061 -0.000197937 19 1 0.000128270 0.000040737 0.000071707 20 1 0.000153106 0.000017428 -0.000005735 21 6 0.000013835 -0.000512333 -0.000058252 22 1 -0.000122822 0.000200901 0.000123711 23 1 -0.000066354 0.000268956 -0.000258600 24 1 -0.000072702 0.000167580 0.000072491 25 1 -0.000184929 -0.000158019 -0.000067535 26 1 -0.000300564 -0.000102684 0.000195893 27 1 -0.000146471 0.000044650 -0.000106725 28 1 -0.000020872 0.000015322 -0.000008651 29 1 -0.000008942 -0.000001854 -0.000000191 30 1 -0.000008324 -0.000008497 0.000010172 31 1 0.000008595 0.000000643 -0.000000072 32 1 0.000018236 -0.000047469 0.000029612 33 1 -0.000040233 -0.000017648 -0.000031501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055763 RMS 0.000209373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096257 RMS 0.000258282 Search for a local minimum. Step number 23 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 23 DE= -4.14D-06 DEPred=-1.44D-03 R= 2.88D-03 Trust test= 2.88D-03 RLast= 6.73D-01 DXMaxT set to 1.33D-01 ITU= -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00717 0.00793 0.01323 0.01449 Eigenvalues --- 0.01728 0.01744 0.01918 0.01954 0.01964 Eigenvalues --- 0.01993 0.02026 0.02045 0.02077 0.02091 Eigenvalues --- 0.02097 0.02100 0.02116 0.02131 0.02145 Eigenvalues --- 0.02154 0.02195 0.02242 0.02298 0.03339 Eigenvalues --- 0.06449 0.06870 0.07093 0.10030 0.10627 Eigenvalues --- 0.14566 0.15813 0.15956 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16049 0.16211 0.16437 0.19774 Eigenvalues --- 0.20816 0.22008 0.22116 0.23043 0.23439 Eigenvalues --- 0.23957 0.24285 0.24910 0.24959 0.24998 Eigenvalues --- 0.25024 0.27679 0.31365 0.32445 0.33601 Eigenvalues --- 0.33743 0.33773 0.33799 0.34181 0.34495 Eigenvalues --- 0.34618 0.34649 0.34867 0.34998 0.35078 Eigenvalues --- 0.35280 0.35361 0.35495 0.36706 0.39884 Eigenvalues --- 0.40447 0.41153 0.41328 0.42799 0.42899 Eigenvalues --- 0.43025 0.43806 0.44432 0.45487 0.46141 Eigenvalues --- 0.47240 0.48143 0.48715 0.50581 0.52366 Eigenvalues --- 0.68415 0.70681 1.19824 RFO step: Lambda=-1.57304838D-05 EMin= 4.65191357D-05 Quartic linear search produced a step of -0.38892. Iteration 1 RMS(Cart)= 0.00813608 RMS(Int)= 0.00007120 Iteration 2 RMS(Cart)= 0.00007551 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67654 0.00001 -0.00000 -0.00001 -0.00001 2.67652 R2 2.06263 -0.00001 -0.00001 -0.00002 -0.00003 2.06261 R3 2.07648 -0.00004 -0.00006 -0.00003 -0.00009 2.07639 R4 2.07618 0.00001 0.00003 -0.00004 -0.00001 2.07617 R5 2.57451 0.00004 0.00005 0.00011 0.00016 2.57466 R6 2.62900 0.00002 -0.00005 -0.00012 -0.00017 2.62884 R7 2.68328 -0.00013 -0.00004 0.00000 -0.00004 2.68324 R8 2.65915 0.00003 0.00002 0.00005 0.00007 2.65922 R9 2.04885 -0.00001 -0.00001 -0.00001 -0.00002 2.04883 R10 2.60832 0.00012 0.00001 -0.00006 -0.00005 2.60827 R11 2.05165 -0.00001 -0.00001 -0.00003 -0.00005 2.05160 R12 2.67183 -0.00004 0.00002 0.00003 0.00005 2.67188 R13 2.05463 -0.00002 -0.00003 -0.00005 -0.00008 2.05455 R14 2.67633 -0.00060 -0.00005 -0.00000 -0.00005 2.67628 R15 2.74073 0.00014 -0.00005 -0.00042 -0.00048 2.74025 R16 2.53237 -0.00103 -0.00053 -0.00050 -0.00104 2.53133 R17 1.88652 -0.00019 0.00058 0.00093 0.00151 1.88802 R18 2.44262 0.00027 0.00013 0.00028 0.00042 2.44303 R19 2.07526 -0.00018 -0.00023 -0.00043 -0.00066 2.07461 R20 2.66139 -0.00026 -0.00056 -0.00062 -0.00118 2.66021 R21 2.65508 -0.00026 0.00038 -0.00090 -0.00051 2.65457 R22 2.65290 -0.00036 -0.00095 0.00015 -0.00080 2.65210 R23 2.63274 -0.00011 -0.00081 0.00046 -0.00035 2.63238 R24 2.05384 -0.00037 -0.00041 -0.00084 -0.00126 2.05258 R25 2.64814 -0.00033 0.00046 -0.00120 -0.00074 2.64740 R26 2.05640 -0.00024 -0.00021 -0.00067 -0.00088 2.05551 R27 2.65091 -0.00036 -0.00110 -0.00002 -0.00112 2.64979 R28 2.85471 -0.00011 -0.00006 -0.00031 -0.00037 2.85434 R29 2.62864 -0.00008 0.00065 -0.00057 0.00008 2.62872 R30 2.05599 -0.00013 -0.00026 -0.00024 -0.00051 2.05548 R31 2.05288 -0.00015 -0.00020 -0.00037 -0.00057 2.05231 R32 2.06975 0.00018 -0.00017 0.00068 0.00051 2.07026 R33 2.07711 -0.00035 -0.00079 0.00013 -0.00066 2.07645 R34 2.06899 0.00011 0.00085 -0.00094 -0.00009 2.06890 A1 1.84743 0.00000 0.00002 0.00006 0.00007 1.84751 A2 1.94902 -0.00003 -0.00009 -0.00009 -0.00017 1.94884 A3 1.94862 0.00004 0.00010 0.00011 0.00022 1.94883 A4 1.90668 0.00002 0.00012 -0.00007 0.00005 1.90673 A5 1.90756 -0.00003 -0.00014 0.00002 -0.00012 1.90744 A6 1.90331 -0.00000 -0.00001 -0.00004 -0.00005 1.90326 A7 2.05788 0.00001 -0.00002 -0.00003 -0.00005 2.05783 A8 2.18814 0.00003 0.00001 -0.00000 0.00000 2.18814 A9 2.00508 0.00021 0.00011 0.00000 0.00011 2.00519 A10 2.08997 -0.00024 -0.00011 -0.00000 -0.00012 2.08985 A11 2.10950 -0.00005 -0.00003 -0.00003 -0.00006 2.10944 A12 2.09352 0.00002 0.00003 0.00005 0.00009 2.09361 A13 2.08016 0.00003 -0.00001 -0.00002 -0.00003 2.08013 A14 2.09335 0.00004 0.00009 0.00005 0.00014 2.09349 A15 2.08451 -0.00002 -0.00006 -0.00007 -0.00013 2.08438 A16 2.10532 -0.00002 -0.00003 0.00002 -0.00001 2.10531 A17 2.10374 -0.00008 -0.00002 -0.00002 -0.00005 2.10369 A18 2.10606 0.00005 -0.00001 0.00001 0.00000 2.10607 A19 2.07338 0.00004 0.00003 0.00001 0.00004 2.07342 A20 2.08965 -0.00010 -0.00015 -0.00005 -0.00020 2.08945 A21 2.08420 0.00047 0.00024 0.00043 0.00067 2.08487 A22 2.10933 -0.00037 -0.00009 -0.00037 -0.00047 2.10887 A23 2.08015 0.00043 0.00023 0.00006 0.00028 2.08043 A24 2.05769 0.00063 0.00049 0.00056 0.00106 2.05874 A25 2.14535 -0.00106 -0.00072 -0.00062 -0.00134 2.14401 A26 1.86939 -0.00210 -0.00251 -0.00153 -0.00403 1.86536 A27 2.14164 0.00015 0.00022 -0.00018 0.00004 2.14168 A28 2.02812 -0.00010 0.00009 0.00031 0.00040 2.02853 A29 2.11328 -0.00005 -0.00030 -0.00013 -0.00043 2.11286 A30 2.11716 0.00025 0.00034 0.00142 0.00175 2.11892 A31 2.15565 0.00059 0.00014 0.00101 0.00115 2.15681 A32 2.05818 -0.00044 0.00010 -0.00021 -0.00011 2.05808 A33 2.06876 -0.00016 -0.00026 -0.00082 -0.00107 2.06768 A34 2.10000 0.00005 0.00017 0.00026 0.00043 2.10044 A35 2.09314 0.00002 -0.00031 -0.00021 -0.00051 2.09262 A36 2.08923 -0.00007 0.00018 -0.00005 0.00012 2.08935 A37 2.11994 0.00006 0.00005 0.00038 0.00044 2.12037 A38 2.07922 0.00004 0.00019 0.00048 0.00066 2.07989 A39 2.08393 -0.00011 -0.00024 -0.00086 -0.00110 2.08283 A40 2.05560 -0.00010 -0.00020 -0.00046 -0.00066 2.05494 A41 2.11385 0.00026 -0.00084 0.00192 0.00109 2.11494 A42 2.11370 -0.00017 0.00105 -0.00146 -0.00041 2.11330 A43 2.11726 0.00003 0.00015 0.00004 0.00019 2.11745 A44 2.08469 -0.00007 -0.00018 -0.00001 -0.00019 2.08450 A45 2.08120 0.00005 0.00002 -0.00003 -0.00001 2.08119 A46 2.10426 0.00011 0.00007 0.00055 0.00063 2.10489 A47 2.07133 -0.00007 0.00016 -0.00036 -0.00020 2.07113 A48 2.10755 -0.00004 -0.00025 -0.00019 -0.00044 2.10711 A49 1.94616 0.00010 -0.00016 0.00105 0.00089 1.94705 A50 1.94294 -0.00018 0.00013 -0.00116 -0.00102 1.94192 A51 1.94599 0.00004 -0.00002 0.00001 -0.00001 1.94598 A52 1.86791 0.00011 0.00225 -0.00176 0.00049 1.86840 A53 1.88634 -0.00017 -0.00160 0.00040 -0.00121 1.88513 A54 1.87074 0.00010 -0.00058 0.00145 0.00087 1.87161 D1 3.12851 0.00005 0.00308 -0.00515 -0.00207 3.12644 D2 -1.08151 0.00006 0.00318 -0.00524 -0.00206 -1.08357 D3 1.05451 0.00006 0.00317 -0.00527 -0.00210 1.05241 D4 0.01367 -0.00007 -0.00352 0.00474 0.00123 0.01489 D5 -3.12927 -0.00005 -0.00335 0.00385 0.00049 -3.12878 D6 3.14106 0.00004 0.00046 0.00070 0.00116 -3.14097 D7 -0.00068 0.00002 0.00029 0.00099 0.00128 0.00060 D8 0.00087 0.00001 0.00029 0.00164 0.00192 0.00279 D9 -3.14087 -0.00001 0.00012 0.00193 0.00205 -3.13882 D10 -3.13907 -0.00003 -0.00077 -0.00168 -0.00245 -3.14152 D11 0.00220 0.00007 -0.00005 -0.00056 -0.00062 0.00158 D12 0.00126 -0.00000 -0.00061 -0.00252 -0.00314 -0.00188 D13 -3.14065 0.00009 0.00010 -0.00141 -0.00130 3.14123 D14 -0.00120 -0.00000 0.00022 0.00006 0.00028 -0.00091 D15 3.14087 -0.00001 0.00016 0.00088 0.00103 -3.14128 D16 3.14054 0.00002 0.00039 -0.00023 0.00016 3.14070 D17 -0.00058 0.00001 0.00032 0.00059 0.00091 0.00033 D18 -0.00064 -0.00002 -0.00039 -0.00085 -0.00124 -0.00188 D19 -3.14132 0.00001 -0.00028 -0.00076 -0.00105 3.14082 D20 3.14047 -0.00001 -0.00033 -0.00168 -0.00200 3.13847 D21 -0.00021 0.00002 -0.00022 -0.00158 -0.00181 -0.00201 D22 0.00276 0.00003 0.00005 -0.00007 -0.00002 0.00274 D23 -3.13901 0.00003 -0.00049 -0.00058 -0.00107 -3.14008 D24 -3.13972 0.00000 -0.00005 -0.00016 -0.00021 -3.13993 D25 0.00169 0.00000 -0.00059 -0.00067 -0.00127 0.00043 D26 -0.00305 -0.00002 0.00045 0.00175 0.00220 -0.00085 D27 3.13888 -0.00012 -0.00031 0.00058 0.00027 3.13915 D28 3.13872 -0.00002 0.00100 0.00227 0.00327 -3.14119 D29 -0.00253 -0.00012 0.00024 0.00110 0.00134 -0.00119 D30 -3.12800 -0.00021 -0.00241 -0.00576 -0.00818 -3.13617 D31 -0.00428 -0.00001 -0.00136 -0.00543 -0.00679 -0.01107 D32 0.01342 -0.00021 -0.00296 -0.00628 -0.00924 0.00418 D33 3.13713 -0.00001 -0.00191 -0.00595 -0.00786 3.12928 D34 3.13577 -0.00018 0.00028 0.00146 0.00174 3.13751 D35 -0.00616 -0.00008 0.00103 0.00262 0.00365 -0.00251 D36 -3.09689 0.00014 0.00008 -0.00046 -0.00039 -3.09728 D37 0.06343 -0.00006 -0.00103 -0.00082 -0.00185 0.06158 D38 0.57458 0.00029 0.00631 0.00361 0.00992 0.58450 D39 -2.60455 0.00019 0.00596 0.00307 0.00903 -2.59552 D40 3.13019 -0.00004 0.00016 0.00049 0.00065 3.13083 D41 0.03219 -0.00004 -0.00099 0.00038 -0.00060 0.03159 D42 0.02635 0.00007 0.00050 0.00102 0.00152 0.02786 D43 -3.07165 0.00007 -0.00064 0.00091 0.00027 -3.07138 D44 -3.14077 0.00000 -0.00043 -0.00038 -0.00081 -3.14157 D45 0.01056 0.00006 0.00106 -0.00066 0.00040 0.01096 D46 -0.03480 -0.00008 -0.00075 -0.00085 -0.00160 -0.03640 D47 3.11653 -0.00003 0.00074 -0.00113 -0.00039 3.11613 D48 0.00033 -0.00004 -0.00073 -0.00011 -0.00084 -0.00051 D49 -3.12646 -0.00002 -0.00084 -0.00021 -0.00104 -3.12751 D50 3.09842 -0.00004 0.00041 -0.00001 0.00039 3.09882 D51 -0.02837 -0.00002 0.00029 -0.00011 0.00019 -0.02818 D52 -0.01858 0.00003 0.00115 -0.00097 0.00018 -0.01840 D53 3.11452 0.00008 0.00578 -0.00201 0.00378 3.11831 D54 3.10817 0.00000 0.00127 -0.00086 0.00040 3.10858 D55 -0.04191 0.00006 0.00590 -0.00190 0.00400 -0.03790 D56 0.01005 -0.00004 -0.00140 0.00114 -0.00026 0.00980 D57 -3.12258 -0.00001 -0.00132 0.00173 0.00041 -3.12217 D58 -3.12305 -0.00010 -0.00603 0.00216 -0.00386 -3.12692 D59 0.02750 -0.00007 -0.00596 0.00275 -0.00320 0.02430 D60 2.54835 -0.00010 0.10248 -0.12870 -0.02622 2.52213 D61 -1.65012 -0.00001 0.10531 -0.13100 -0.02568 -1.67580 D62 0.43807 0.00002 0.10466 -0.12994 -0.02528 0.41279 D63 -0.60202 -0.00004 0.10727 -0.12977 -0.02249 -0.62451 D64 1.48270 0.00005 0.11011 -0.13207 -0.02196 1.46074 D65 -2.71229 0.00008 0.10945 -0.13101 -0.02156 -2.73385 D66 0.01679 0.00006 0.00123 -0.00023 0.00100 0.01779 D67 -3.13474 0.00001 -0.00028 0.00005 -0.00023 -3.13497 D68 -3.13375 0.00003 0.00116 -0.00082 0.00034 -3.13341 D69 -0.00209 -0.00002 -0.00035 -0.00054 -0.00089 -0.00298 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.053847 0.001800 NO RMS Displacement 0.008135 0.001200 NO Predicted change in Energy=-1.304873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091041 0.245460 -0.040576 2 8 0 0.050379 0.228256 1.375090 3 6 0 1.223372 0.048865 2.044553 4 6 0 2.473063 -0.103946 1.452829 5 6 0 3.626468 -0.284839 2.238414 6 6 0 3.525601 -0.311163 3.614709 7 6 0 2.270116 -0.155303 4.246041 8 6 0 1.106450 0.025948 3.459454 9 8 0 -0.113678 0.176835 3.991278 10 1 0 -0.005333 0.131011 4.983428 11 6 0 2.191394 -0.184862 5.693680 12 7 0 1.076740 -0.054712 6.335502 13 6 0 1.038480 -0.034806 7.742562 14 6 0 2.058008 0.511322 8.539803 15 6 0 1.944553 0.506619 9.928164 16 6 0 0.823013 -0.035860 10.568870 17 6 0 -0.199724 -0.557614 9.763905 18 6 0 -0.102966 -0.549762 8.376239 19 1 0 -0.903643 -0.950902 7.761848 20 1 0 -1.091148 -0.969060 10.232087 21 6 0 0.720716 -0.064169 12.075587 22 1 0 -0.309941 0.092984 12.412105 23 1 0 1.047259 -1.032659 12.479041 24 1 0 1.348009 0.706683 12.534837 25 1 0 2.739323 0.946473 10.526516 26 1 0 2.921493 0.975166 8.071802 27 1 0 3.137596 -0.341552 6.227900 28 1 0 4.408958 -0.450917 4.232929 29 1 0 4.590115 -0.401477 1.752162 30 1 0 2.566715 -0.084421 0.372864 31 1 0 -0.941403 0.382999 -0.366889 32 1 0 0.704013 1.075305 -0.418649 33 1 0 0.477168 -0.699553 -0.446678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416354 0.000000 3 C 2.380880 1.362452 0.000000 4 C 2.833085 2.446590 1.391121 0.000000 5 C 4.239606 3.714433 2.433888 1.407200 0.000000 6 C 5.046498 4.169417 2.809852 2.413401 1.380238 7 C 4.825357 3.649207 2.446202 2.801046 2.426322 8 C 3.650952 2.345376 1.419908 2.431265 2.817449 9 O 4.037631 2.621831 2.365125 3.635078 4.156245 10 H 5.026232 3.610078 3.186448 4.320045 4.571435 11 C 6.121957 4.837854 3.782568 4.250965 3.742766 12 N 6.458798 5.073379 4.294702 5.078645 4.831170 13 C 7.845599 6.449050 5.701622 6.451632 6.087352 14 C 8.806960 7.446060 6.564964 7.125730 6.542281 15 C 10.142953 8.764728 7.929752 8.513720 7.911227 16 C 10.638386 9.229968 8.534134 9.264421 8.793057 17 C 9.841612 8.429257 7.872828 8.742059 8.446726 18 C 8.456524 7.045915 6.496751 7.400560 7.186916 19 H 7.956036 6.564393 6.181520 7.205776 7.174530 20 H 10.411543 9.010163 8.569065 9.514589 9.307141 21 C 12.136464 10.725460 10.044256 10.766397 10.259730 22 H 12.460068 11.043723 10.480416 11.308829 10.915221 23 H 12.620965 11.219689 10.491866 11.156738 10.586879 24 H 12.646490 11.245118 10.511627 11.168427 10.592017 25 H 10.916422 9.565295 8.662996 9.138166 8.425901 26 H 8.622912 7.324420 6.330038 6.721338 6.009411 27 H 6.994274 5.779737 4.617041 4.826942 4.019728 28 H 6.114916 5.256019 3.897015 3.405442 2.148944 29 H 4.886114 4.598691 3.409291 2.158712 1.085661 30 H 2.531544 2.726568 2.148693 1.084194 2.154883 31 H 1.091484 2.010489 3.257752 3.899624 5.300855 32 H 1.098780 2.088595 2.718580 2.832419 4.177406 33 H 1.098664 2.088497 2.706138 2.818949 4.159303 6 7 8 9 10 6 C 0.000000 7 C 1.413900 0.000000 8 C 2.447455 1.416224 0.000000 9 O 3.691110 2.420267 1.339521 0.000000 10 H 3.812664 2.409022 1.889338 0.999100 0.000000 11 C 2.473495 1.450079 2.492651 2.888313 2.330203 12 N 3.669523 2.408342 2.877332 2.639336 1.741689 13 C 4.827143 3.709058 4.284078 3.929935 2.954634 14 C 5.204504 4.350376 5.191435 5.051453 4.129142 15 C 6.559588 5.729805 6.540464 6.292193 5.328560 16 C 7.465931 6.487414 7.115332 6.647356 5.648997 17 C 7.193845 6.058778 6.464731 5.819798 4.833731 18 C 5.991293 4.779713 5.095970 4.444766 3.461813 19 H 6.101331 4.802773 4.848227 4.014105 3.114019 20 H 8.095486 6.913252 7.189439 6.419986 5.471523 21 C 8.917109 7.981901 8.625234 8.130827 7.131897 22 H 9.605669 8.567552 9.064249 8.423531 7.435016 23 H 9.232504 8.369434 9.081691 8.651750 7.658087 24 H 9.238322 8.384357 9.104083 8.683874 7.693290 25 H 7.069156 6.393625 7.311430 7.172259 6.238906 26 H 4.678169 4.042116 5.046697 5.147841 4.337853 27 H 2.642014 2.171399 3.453245 3.980199 3.413215 28 H 1.087220 2.159214 3.425233 4.572385 4.515292 29 H 2.147191 3.415030 3.903007 5.241541 5.642940 30 H 3.388279 3.885163 3.416371 4.510619 5.283857 31 H 6.024044 5.646481 4.354548 4.440862 5.437427 32 H 5.113867 5.072121 4.037672 4.574202 5.529675 33 H 5.093001 5.052968 4.022464 4.562084 5.514408 11 12 13 14 15 11 C 0.000000 12 N 1.292798 0.000000 13 C 2.355769 1.407721 0.000000 14 C 2.933067 2.478351 1.404737 0.000000 15 C 4.297666 3.738371 2.427131 1.392998 0.000000 16 C 5.065782 4.241007 2.834509 2.437567 1.400941 17 C 4.735306 3.692726 2.427407 2.781799 2.399478 18 C 3.548713 2.408608 1.403433 2.412977 2.777903 19 H 3.800446 2.599912 2.147428 3.393330 3.863873 20 H 5.655721 4.551829 3.406740 3.869437 3.389023 21 C 6.550282 5.751124 4.344760 3.823782 2.536730 22 H 7.174337 6.234565 4.862016 4.558170 3.379910 23 H 6.933176 6.220959 4.840457 4.350068 3.111509 24 H 6.950365 6.251805 4.859168 4.062334 2.681535 25 H 4.993641 4.618566 3.406784 2.144896 1.087730 26 H 2.744845 2.734685 2.161986 1.086178 2.149426 27 H 1.097835 2.083503 2.606642 2.690316 3.979284 28 H 2.668739 3.959983 4.883728 5.000203 6.279003 29 H 4.619128 5.785417 6.973769 7.301838 8.641218 30 H 5.334982 6.146052 7.526647 8.204425 9.593758 31 H 6.845975 7.013311 8.358091 9.399047 10.692621 32 H 6.415676 6.858164 8.243154 9.077734 10.436422 33 H 6.395895 6.839099 8.235327 9.204462 10.547295 16 17 18 19 20 16 C 0.000000 17 C 1.402208 0.000000 18 C 2.434987 1.391057 0.000000 19 H 3.420236 2.158335 1.086036 0.000000 20 H 2.155992 1.087712 2.143942 2.477411 0.000000 21 C 1.510451 2.536646 3.820920 4.693951 2.738644 22 H 2.167418 2.729173 4.091964 4.802818 2.547685 23 H 2.166253 3.025326 4.288262 5.105351 3.102521 24 H 2.166106 3.416429 4.580165 5.531631 3.749701 25 H 2.153837 3.388488 3.865361 4.951224 4.292839 26 H 3.414841 3.867122 3.400800 4.293888 4.954608 27 H 4.928972 4.867004 3.893579 4.365309 5.857436 28 H 7.292148 7.200211 6.126520 6.397421 8.155338 29 H 9.594741 9.335683 8.119445 8.160856 10.222917 30 H 10.344148 9.801467 8.449719 8.209218 10.553048 31 H 11.085099 10.201364 8.832627 8.237541 10.685915 32 H 11.044203 10.352178 8.980096 8.579663 10.992735 33 H 11.040942 10.233980 8.843238 8.327648 10.796679 21 22 23 24 25 21 C 0.000000 22 H 1.095534 0.000000 23 H 1.098808 1.764524 0.000000 24 H 1.094814 1.772141 1.766033 0.000000 25 H 2.737844 3.685362 3.254597 2.454915 0.000000 26 H 4.685502 5.482576 5.193060 4.739896 2.461632 27 H 6.333537 7.093569 6.627512 6.639192 4.505079 28 H 8.675252 9.458475 8.924002 8.923627 6.659551 29 H 11.029919 11.742632 11.314423 11.313945 9.068169 30 H 11.847441 12.379416 12.237951 12.248456 10.207311 31 H 12.560963 12.797872 13.075809 13.107277 11.512234 32 H 12.546100 12.908188 13.073322 12.974722 11.133541 33 H 12.540740 12.907205 12.942573 13.086466 11.324211 26 27 28 29 30 26 H 0.000000 27 H 2.276054 0.000000 28 H 4.356973 2.368170 0.000000 29 H 6.679618 4.705914 2.487863 0.000000 30 H 7.779604 5.888418 4.292817 2.469238 0.000000 31 H 9.299684 7.788097 7.104935 5.975239 3.615606 32 H 8.775820 7.218478 6.139475 4.689893 2.332620 33 H 9.019086 7.194167 6.117149 4.673338 2.327283 31 32 33 31 H 0.000000 32 H 1.785878 0.000000 33 H 1.786233 1.789516 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.554144 -1.528167 -0.220785 2 8 0 4.138477 -1.484321 -0.215806 3 6 0 3.538643 -0.273047 -0.044661 4 6 0 4.202507 0.939537 0.110711 5 6 0 3.485581 2.138184 0.282389 6 6 0 2.105545 2.119608 0.296955 7 6 0 1.401826 0.903593 0.138201 8 6 0 2.119143 -0.305357 -0.033805 9 8 0 1.516817 -1.491996 -0.186794 10 1 0 0.532538 -1.324583 -0.149820 11 6 0 -0.048131 0.911384 0.155336 12 7 0 -0.754143 -0.163359 0.021909 13 6 0 -2.160759 -0.117724 -0.010149 14 6 0 -2.891082 0.946105 -0.565289 15 6 0 -4.283728 0.915627 -0.572422 16 6 0 -4.994791 -0.164322 -0.033223 17 6 0 -4.256740 -1.231879 0.497618 18 6 0 -2.865757 -1.218034 0.501631 19 1 0 -2.303660 -2.052877 0.909747 20 1 0 -4.780749 -2.092745 0.906816 21 6 0 -6.505114 -0.176546 -0.017802 22 1 0 -6.901136 -1.185711 -0.175750 23 1 0 -6.896649 0.175962 0.946468 24 1 0 -6.919528 0.475020 -0.793909 25 1 0 -4.829836 1.743517 -1.019100 26 1 0 -2.368472 1.778958 -1.026826 27 1 0 -0.526297 1.888150 0.305424 28 1 0 1.539929 3.038604 0.429507 29 1 0 4.027416 3.071428 0.401262 30 1 0 5.286262 0.968593 0.100383 31 1 0 5.819473 -2.578578 -0.353353 32 1 0 5.975183 -0.940963 -1.048575 33 1 0 5.974449 -1.164501 0.726924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3487681 0.1575204 0.1431205 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2735517491 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000048 0.000057 Ang= -0.01 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) = -785.818116719 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020456 0.000138141 -0.000005318 2 8 -0.000000179 -0.000199578 -0.000014639 3 6 -0.000150946 0.000170617 0.000052707 4 6 0.000066178 -0.000043277 -0.000002817 5 6 -0.000023740 0.000082209 -0.000051739 6 6 -0.000025363 -0.000091883 0.000040098 7 6 -0.000104341 0.000108709 -0.000122494 8 6 0.000127196 0.000055312 0.000130151 9 8 -0.000142693 0.000036245 0.000130562 10 1 0.000363754 -0.000156346 -0.000367631 11 6 -0.000258943 -0.000203804 0.000256792 12 7 -0.000195517 0.000230765 -0.000019507 13 6 0.000482331 -0.000145493 0.000178299 14 6 -0.000115517 -0.000006011 -0.000187830 15 6 -0.000058892 -0.000068976 0.000102894 16 6 0.000225599 0.000254434 0.000023864 17 6 -0.000161514 -0.000132003 -0.000261100 18 6 -0.000185300 0.000021753 0.000087531 19 1 -0.000055045 -0.000036122 -0.000036748 20 1 -0.000036526 -0.000062314 0.000029144 21 6 0.000027247 -0.000408043 0.000012968 22 1 -0.000035555 0.000091158 -0.000006453 23 1 -0.000043926 0.000135365 -0.000045299 24 1 0.000004632 0.000125075 0.000055261 25 1 0.000096887 0.000039020 -0.000003972 26 1 0.000113020 0.000090427 -0.000026649 27 1 0.000067042 0.000072786 0.000044883 28 1 0.000010988 0.000020767 0.000005875 29 1 0.000003907 -0.000052503 -0.000000780 30 1 -0.000009707 -0.000027602 0.000001857 31 1 -0.000001930 0.000016690 0.000005385 32 1 0.000033035 -0.000025976 0.000003121 33 1 -0.000036638 -0.000029538 -0.000008416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482331 RMS 0.000131745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794066 RMS 0.000107837 Search for a local minimum. Step number 24 out of a maximum of 167 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 19 23 24 DE= -1.45D-05 DEPred=-1.30D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 2.2310D-01 1.9182D-01 Trust test= 1.11D+00 RLast= 6.39D-02 DXMaxT set to 1.92D-01 ITU= 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00004 0.00644 0.01236 0.01380 0.01452 Eigenvalues --- 0.01737 0.01748 0.01911 0.01949 0.01960 Eigenvalues --- 0.02008 0.02041 0.02047 0.02078 0.02092 Eigenvalues --- 0.02096 0.02102 0.02118 0.02135 0.02145 Eigenvalues --- 0.02155 0.02205 0.02270 0.02290 0.03343 Eigenvalues --- 0.06543 0.06810 0.07098 0.10030 0.10634 Eigenvalues --- 0.15610 0.15901 0.15926 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16114 0.16264 0.16497 0.19884 Eigenvalues --- 0.21868 0.22076 0.22615 0.23178 0.23546 Eigenvalues --- 0.23980 0.24433 0.24904 0.24940 0.24998 Eigenvalues --- 0.25026 0.28327 0.29696 0.31426 0.33605 Eigenvalues --- 0.33733 0.33775 0.33797 0.33992 0.34327 Eigenvalues --- 0.34618 0.34650 0.34720 0.34894 0.35078 Eigenvalues --- 0.35278 0.35359 0.35494 0.36578 0.39423 Eigenvalues --- 0.40429 0.40772 0.41200 0.42725 0.43024 Eigenvalues --- 0.43288 0.43825 0.44597 0.45769 0.46151 Eigenvalues --- 0.47255 0.48144 0.48744 0.50306 0.52367 Eigenvalues --- 0.61062 0.69983 1.20343 Eigenvalue 1 is 4.06D-05 Eigenvector: D61 D64 D62 D60 D65 1 0.41374 0.41008 0.40911 0.40598 0.40545 D63 D38 D3 D2 D1 1 0.40232 0.01815 0.01565 0.01555 0.01496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 RFO step: Lambda=-1.75157380D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.58433 1.58433 Iteration 1 RMS(Cart)= 0.02768088 RMS(Int)= 0.00079367 Iteration 2 RMS(Cart)= 0.00083108 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67652 0.00001 0.00002 0.00003 0.00005 2.67657 R2 2.06261 0.00000 0.00004 -0.00002 0.00002 2.06263 R3 2.07639 -0.00000 0.00014 -0.00015 -0.00001 2.07638 R4 2.07617 0.00002 0.00001 0.00013 0.00014 2.07632 R5 2.57466 -0.00002 -0.00025 0.00011 -0.00013 2.57453 R6 2.62884 0.00005 0.00026 0.00002 0.00029 2.62912 R7 2.68324 -0.00005 0.00007 -0.00030 -0.00023 2.68300 R8 2.65922 0.00001 -0.00012 0.00010 -0.00002 2.65921 R9 2.04883 -0.00000 0.00003 -0.00004 -0.00001 2.04882 R10 2.60827 0.00007 0.00008 0.00017 0.00025 2.60852 R11 2.05160 0.00001 0.00008 -0.00000 0.00008 2.05168 R12 2.67188 -0.00001 -0.00008 0.00001 -0.00008 2.67181 R13 2.05455 0.00001 0.00012 -0.00004 0.00008 2.05463 R14 2.67628 -0.00019 0.00008 -0.00074 -0.00066 2.67562 R15 2.74025 0.00021 0.00076 0.00023 0.00099 2.74124 R16 2.53133 -0.00031 0.00164 -0.00167 -0.00003 2.53130 R17 1.88802 -0.00032 -0.00239 0.00087 -0.00152 1.88651 R18 2.44303 -0.00009 -0.00066 0.00031 -0.00034 2.44269 R19 2.07461 0.00007 0.00104 -0.00032 0.00072 2.07533 R20 2.66021 -0.00009 0.00187 -0.00171 0.00016 2.66037 R21 2.65457 -0.00007 0.00081 -0.00052 0.00029 2.65486 R22 2.65210 0.00012 0.00126 -0.00101 0.00025 2.65236 R23 2.63238 0.00007 0.00056 -0.00049 0.00007 2.63245 R24 2.05258 0.00014 0.00199 -0.00062 0.00137 2.05395 R25 2.64740 0.00003 0.00117 -0.00032 0.00085 2.64824 R26 2.05551 0.00008 0.00140 -0.00046 0.00094 2.05645 R27 2.64979 0.00028 0.00177 -0.00059 0.00118 2.65097 R28 2.85434 0.00002 0.00059 -0.00023 0.00036 2.85470 R29 2.62872 -0.00016 -0.00013 0.00005 -0.00008 2.62864 R30 2.05548 0.00007 0.00080 -0.00028 0.00053 2.05601 R31 2.05231 0.00007 0.00090 -0.00028 0.00062 2.05293 R32 2.07026 0.00004 -0.00080 0.00045 -0.00035 2.06991 R33 2.07645 -0.00015 0.00105 -0.00164 -0.00059 2.07585 R34 2.06890 0.00011 0.00014 0.00098 0.00112 2.07002 A1 1.84751 -0.00001 -0.00012 -0.00003 -0.00015 1.84736 A2 1.94884 0.00001 0.00027 -0.00018 0.00010 1.94894 A3 1.94883 -0.00000 -0.00034 0.00025 -0.00009 1.94874 A4 1.90673 0.00002 -0.00008 0.00048 0.00041 1.90714 A5 1.90744 -0.00001 0.00018 -0.00052 -0.00033 1.90711 A6 1.90326 0.00000 0.00008 -0.00001 0.00007 1.90333 A7 2.05783 0.00001 0.00008 0.00001 0.00009 2.05792 A8 2.18814 0.00002 -0.00001 0.00014 0.00014 2.18828 A9 2.00519 0.00009 -0.00018 0.00060 0.00042 2.00561 A10 2.08985 -0.00010 0.00019 -0.00074 -0.00055 2.08929 A11 2.10944 -0.00001 0.00010 -0.00007 0.00003 2.10947 A12 2.09361 0.00000 -0.00014 0.00007 -0.00007 2.09354 A13 2.08013 0.00001 0.00004 -0.00001 0.00004 2.08017 A14 2.09349 0.00001 -0.00022 0.00035 0.00012 2.09362 A15 2.08438 -0.00000 0.00020 -0.00016 0.00004 2.08442 A16 2.10531 -0.00001 0.00002 -0.00018 -0.00016 2.10515 A17 2.10369 -0.00002 0.00007 -0.00027 -0.00020 2.10350 A18 2.10607 0.00001 -0.00001 0.00006 0.00006 2.10613 A19 2.07342 0.00001 -0.00007 0.00020 0.00014 2.07356 A20 2.08945 -0.00005 0.00032 -0.00046 -0.00015 2.08931 A21 2.08487 0.00007 -0.00106 0.00116 0.00010 2.08497 A22 2.10887 -0.00002 0.00074 -0.00069 0.00004 2.10891 A23 2.08043 0.00017 -0.00045 0.00120 0.00075 2.08118 A24 2.05874 0.00016 -0.00167 0.00201 0.00033 2.05908 A25 2.14401 -0.00033 0.00213 -0.00321 -0.00108 2.14293 A26 1.86536 -0.00079 0.00639 -0.01069 -0.00430 1.86106 A27 2.14168 0.00017 -0.00007 0.00110 0.00103 2.14272 A28 2.02853 -0.00007 -0.00064 0.00089 0.00025 2.02878 A29 2.11286 -0.00009 0.00068 -0.00191 -0.00124 2.11162 A30 2.11892 -0.00041 -0.00278 -0.00220 -0.00498 2.11394 A31 2.15681 -0.00001 -0.00183 -0.00093 -0.00277 2.15404 A32 2.05808 -0.00018 0.00017 0.00043 0.00059 2.05867 A33 2.06768 0.00018 0.00170 0.00026 0.00196 2.06964 A34 2.10044 -0.00007 -0.00069 -0.00003 -0.00072 2.09972 A35 2.09262 0.00007 0.00081 -0.00092 -0.00011 2.09252 A36 2.08935 -0.00000 -0.00020 0.00091 0.00071 2.09006 A37 2.12037 -0.00005 -0.00069 -0.00002 -0.00071 2.11966 A38 2.07989 -0.00004 -0.00105 0.00032 -0.00074 2.07915 A39 2.08283 0.00009 0.00174 -0.00031 0.00142 2.08425 A40 2.05494 0.00007 0.00105 -0.00016 0.00088 2.05582 A41 2.11494 0.00008 -0.00173 0.00096 -0.00076 2.11418 A42 2.11330 -0.00015 0.00064 -0.00078 -0.00013 2.11316 A43 2.11745 -0.00004 -0.00031 0.00022 -0.00009 2.11737 A44 2.08450 0.00002 0.00030 -0.00045 -0.00015 2.08435 A45 2.08119 0.00002 0.00002 0.00022 0.00024 2.08142 A46 2.10489 -0.00008 -0.00100 -0.00037 -0.00137 2.10352 A47 2.07113 0.00005 0.00032 0.00063 0.00095 2.07208 A48 2.10711 0.00003 0.00069 -0.00028 0.00041 2.10752 A49 1.94705 -0.00006 -0.00141 -0.00022 -0.00163 1.94542 A50 1.94192 0.00005 0.00162 0.00003 0.00166 1.94357 A51 1.94598 0.00001 0.00002 0.00005 0.00007 1.94604 A52 1.86840 0.00004 -0.00078 0.00246 0.00168 1.87008 A53 1.88513 -0.00005 0.00191 -0.00297 -0.00106 1.88407 A54 1.87161 0.00001 -0.00138 0.00069 -0.00069 1.87092 D1 3.12644 0.00005 0.00329 0.00547 0.00876 3.13519 D2 -1.08357 0.00007 0.00327 0.00594 0.00921 -1.07436 D3 1.05241 0.00008 0.00332 0.00598 0.00930 1.06171 D4 0.01489 -0.00007 -0.00194 -0.00567 -0.00761 0.00728 D5 -3.12878 -0.00005 -0.00078 -0.00582 -0.00660 -3.13538 D6 -3.14097 0.00001 -0.00184 0.00184 0.00000 -3.14097 D7 0.00060 -0.00001 -0.00204 0.00091 -0.00112 -0.00052 D8 0.00279 -0.00002 -0.00305 0.00199 -0.00106 0.00173 D9 -3.13882 -0.00003 -0.00325 0.00107 -0.00218 -3.14100 D10 -3.14152 0.00001 0.00388 -0.00333 0.00055 -3.14097 D11 0.00158 0.00005 0.00098 0.00035 0.00132 0.00290 D12 -0.00188 0.00004 0.00497 -0.00347 0.00150 -0.00038 D13 3.14123 0.00007 0.00207 0.00021 0.00227 -3.13969 D14 -0.00091 -0.00001 -0.00045 0.00078 0.00033 -0.00059 D15 -3.14128 -0.00002 -0.00164 0.00010 -0.00154 3.14037 D16 3.14070 0.00001 -0.00025 0.00169 0.00144 -3.14104 D17 0.00033 -0.00001 -0.00144 0.00101 -0.00042 -0.00009 D18 -0.00188 0.00001 0.00197 -0.00202 -0.00006 -0.00193 D19 3.14082 0.00002 0.00166 -0.00134 0.00032 3.14114 D20 3.13847 0.00002 0.00317 -0.00134 0.00183 3.14031 D21 -0.00201 0.00004 0.00286 -0.00065 0.00221 0.00019 D22 0.00274 0.00002 0.00003 0.00050 0.00052 0.00327 D23 -3.14008 0.00002 0.00170 -0.00272 -0.00102 -3.14110 D24 -3.13993 0.00000 0.00033 -0.00018 0.00015 -3.13978 D25 0.00043 0.00001 0.00200 -0.00339 -0.00139 -0.00096 D26 -0.00085 -0.00004 -0.00348 0.00224 -0.00124 -0.00209 D27 3.13915 -0.00007 -0.00043 -0.00162 -0.00204 3.13711 D28 -3.14119 -0.00004 -0.00518 0.00550 0.00032 -3.14087 D29 -0.00119 -0.00007 -0.00212 0.00164 -0.00048 -0.00168 D30 -3.13617 -0.00005 0.01295 -0.01176 0.00119 -3.13498 D31 -0.01107 0.00006 0.01075 -0.00599 0.00477 -0.00630 D32 0.00418 -0.00005 0.01464 -0.01501 -0.00037 0.00381 D33 3.12928 0.00006 0.01245 -0.00924 0.00321 3.13249 D34 3.13751 -0.00012 -0.00275 0.00030 -0.00245 3.13505 D35 -0.00251 -0.00009 -0.00578 0.00412 -0.00166 -0.00417 D36 -3.09728 0.00007 0.00061 0.00172 0.00233 -3.09495 D37 0.06158 -0.00004 0.00293 -0.00435 -0.00143 0.06016 D38 0.58450 0.00011 -0.01571 0.03917 0.02345 0.60795 D39 -2.59552 0.00005 -0.01431 0.03151 0.01721 -2.57831 D40 3.13083 -0.00006 -0.00102 -0.00402 -0.00504 3.12580 D41 0.03159 -0.00004 0.00096 -0.00287 -0.00191 0.02967 D42 0.02786 0.00001 -0.00240 0.00368 0.00128 0.02914 D43 -3.07138 0.00004 -0.00042 0.00482 0.00440 -3.06699 D44 -3.14157 0.00004 0.00128 0.00230 0.00359 -3.13799 D45 0.01096 0.00005 -0.00063 0.00533 0.00470 0.01566 D46 -0.03640 -0.00002 0.00253 -0.00498 -0.00245 -0.03885 D47 3.11613 -0.00001 0.00062 -0.00196 -0.00134 3.11479 D48 -0.00051 -0.00001 0.00133 -0.00199 -0.00066 -0.00117 D49 -3.12751 0.00000 0.00165 -0.00059 0.00106 -3.12645 D50 3.09882 -0.00003 -0.00062 -0.00317 -0.00379 3.09502 D51 -0.02818 -0.00002 -0.00030 -0.00178 -0.00208 -0.03026 D52 -0.01840 0.00002 -0.00029 0.00148 0.00119 -0.01721 D53 3.11831 0.00002 -0.00599 0.00515 -0.00084 3.11746 D54 3.10858 0.00001 -0.00064 0.00009 -0.00055 3.10803 D55 -0.03790 -0.00000 -0.00634 0.00376 -0.00258 -0.04048 D56 0.00980 -0.00003 0.00040 -0.00280 -0.00239 0.00740 D57 -3.12217 -0.00002 -0.00064 -0.00089 -0.00153 -3.12371 D58 -3.12692 -0.00003 0.00612 -0.00647 -0.00036 -3.12727 D59 0.02430 -0.00002 0.00507 -0.00457 0.00050 0.02480 D60 2.52213 -0.00004 0.04153 0.02222 0.06375 2.58588 D61 -1.67580 -0.00000 0.04069 0.02521 0.06590 -1.60990 D62 0.41279 0.00005 0.04006 0.02614 0.06619 0.47898 D63 -0.62451 -0.00005 0.03564 0.02602 0.06165 -0.56286 D64 1.46074 -0.00001 0.03479 0.02901 0.06380 1.52455 D65 -2.73385 0.00005 0.03416 0.02994 0.06409 -2.66976 D66 0.01779 0.00003 -0.00158 0.00464 0.00306 0.02084 D67 -3.13497 0.00002 0.00036 0.00156 0.00192 -3.13305 D68 -3.13341 0.00002 -0.00054 0.00274 0.00220 -3.13121 D69 -0.00298 0.00001 0.00141 -0.00034 0.00106 -0.00192 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.159645 0.001800 NO RMS Displacement 0.027704 0.001200 NO Predicted change in Energy=-9.521564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099895 0.269146 -0.043855 2 8 0 0.054327 0.241323 1.371519 3 6 0 1.224016 0.051049 2.043609 4 6 0 2.473995 -0.111990 1.454874 5 6 0 3.623768 -0.303722 2.243193 6 6 0 3.519259 -0.331055 3.619331 7 6 0 2.263506 -0.165306 4.247511 8 6 0 1.103845 0.026241 3.458081 9 8 0 -0.116198 0.184430 3.987936 10 1 0 -0.006218 0.133052 4.978825 11 6 0 2.180304 -0.197376 5.695371 12 7 0 1.065641 -0.060037 6.335310 13 6 0 1.032156 -0.041095 7.742590 14 6 0 2.047358 0.522890 8.533164 15 6 0 1.938725 0.522681 9.921954 16 6 0 0.825904 -0.032208 10.568192 17 6 0 -0.192496 -0.572515 9.768897 18 6 0 -0.101337 -0.568146 8.380878 19 1 0 -0.899076 -0.981959 7.770501 20 1 0 -1.076225 -0.995054 10.242405 21 6 0 0.729704 -0.056312 12.075576 22 1 0 -0.309499 0.024410 12.412224 23 1 0 1.131739 -0.992055 12.487210 24 1 0 1.295668 0.765675 12.527177 25 1 0 2.729635 0.977398 10.515193 26 1 0 2.901528 0.999289 8.059037 27 1 0 3.124427 -0.359176 6.232525 28 1 0 4.399906 -0.478848 4.239622 29 1 0 4.587453 -0.429648 1.759249 30 1 0 2.570381 -0.093163 0.375143 31 1 0 -0.929552 0.423380 -0.372209 32 1 0 0.725735 1.093174 -0.413461 33 1 0 0.473932 -0.678124 -0.456169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416381 0.000000 3 C 2.380907 1.362381 0.000000 4 C 2.833337 2.446747 1.391272 0.000000 5 C 4.239864 3.714539 2.434031 1.407191 0.000000 6 C 5.046902 4.169655 2.810167 2.413595 1.380371 7 C 4.825534 3.649267 2.446331 2.801066 2.426265 8 C 3.651092 2.345525 1.419785 2.430896 2.816884 9 O 4.038466 2.622584 2.365242 3.635019 4.155690 10 H 5.025644 3.609438 3.183661 4.316217 4.566317 11 C 6.122455 4.838174 3.783063 4.251513 3.743318 12 N 6.460246 5.074721 4.296059 5.079844 4.832062 13 C 7.848190 6.451857 5.702955 6.451302 6.085129 14 C 8.798992 7.439127 6.558571 7.119500 6.536979 15 C 10.137205 8.760140 7.924744 8.507689 7.904788 16 C 10.641120 9.233035 8.534280 9.261486 8.786772 17 C 9.853121 8.440332 7.878796 8.743297 8.442295 18 C 8.468629 7.057661 6.503918 7.403374 7.184532 19 H 7.976677 6.584251 6.194508 7.212600 7.174068 20 H 10.430178 9.027701 8.579377 9.518643 9.303508 21 C 12.140148 10.729471 10.044712 10.763130 10.252442 22 H 12.465208 11.048827 10.481439 11.306191 10.908136 23 H 12.636571 11.235685 10.495970 11.148480 10.565221 24 H 12.637534 11.236751 10.508141 11.169362 10.598301 25 H 10.904616 9.555410 8.654060 9.129157 8.418238 26 H 8.604599 7.307801 6.316532 6.710640 6.003625 27 H 6.995393 5.780613 4.618102 4.828055 4.020844 28 H 6.115371 5.256302 3.897376 3.405663 2.149136 29 H 4.886478 4.598887 3.409492 2.158762 1.085701 30 H 2.531822 2.726752 2.148784 1.084188 2.154895 31 H 1.091497 2.010411 3.257708 3.899869 5.301106 32 H 1.098775 2.088682 2.715050 2.828340 4.172256 33 H 1.098739 2.088515 2.709835 2.823622 4.165116 6 7 8 9 10 6 C 0.000000 7 C 1.413860 0.000000 8 C 2.447015 1.415875 0.000000 9 O 3.690276 2.419232 1.339505 0.000000 10 H 3.806915 2.403223 1.885819 0.998297 0.000000 11 C 2.473988 1.450603 2.492836 2.887045 2.324542 12 N 3.670182 2.409329 2.878776 2.639446 1.739602 13 C 4.824005 3.707726 4.285638 3.932812 2.957523 14 C 5.200142 4.345935 5.185879 5.045259 4.123405 15 C 6.553626 5.725217 6.536446 6.288855 5.326268 16 C 7.458561 6.483472 7.115781 6.650884 5.653384 17 C 7.186974 6.056688 6.470349 5.830807 4.845340 18 C 5.986423 4.779067 5.102910 4.456965 3.474866 19 H 6.097342 4.804197 4.860569 4.034992 3.135905 20 H 8.088540 6.912383 7.198805 6.436709 5.488425 21 C 8.908714 7.977658 8.626008 8.135321 7.137318 22 H 9.596911 8.562644 9.064999 8.428025 7.440376 23 H 9.207413 8.358053 9.086411 8.670590 7.677021 24 H 9.246453 8.387866 9.101212 8.674667 7.685879 25 H 7.063178 6.388027 7.304158 7.164681 6.232911 26 H 4.675725 4.036221 5.034608 5.132692 4.323547 27 H 2.643004 2.172338 3.453815 3.979364 3.408077 28 H 1.087264 2.159300 3.424899 4.571485 4.509409 29 H 2.147245 3.414975 3.902484 5.241036 5.637740 30 H 3.388468 3.885179 3.416064 4.510768 5.280523 31 H 6.024407 5.646590 4.354716 4.441791 5.437868 32 H 5.108386 5.066870 4.033627 4.572413 5.525789 33 H 5.099428 5.058672 4.026695 4.565339 5.516132 11 12 13 14 15 11 C 0.000000 12 N 1.292616 0.000000 13 C 2.352398 1.407806 0.000000 14 C 2.930790 2.476718 1.404892 0.000000 15 C 4.294281 3.737091 2.426796 1.393032 0.000000 16 C 5.060243 4.239756 2.833133 2.437503 1.401390 17 C 4.729114 3.692568 2.426541 2.782785 2.401038 18 C 3.543346 2.409224 1.403567 2.414631 2.779689 19 H 3.795302 2.601889 2.148409 3.395247 3.865981 20 H 5.649494 4.552717 3.406520 3.870714 3.390595 21 C 6.544552 5.750089 4.343556 3.823660 2.536741 22 H 7.166897 6.231133 4.858992 4.566219 3.391788 23 H 6.918098 6.222451 4.840006 4.332193 3.086453 24 H 6.955834 6.250914 4.859278 4.071378 2.694393 25 H 4.991247 4.616987 3.406771 2.144882 1.088227 26 H 2.745740 2.732012 2.162658 1.086903 2.150489 27 H 1.098218 2.082942 2.599821 2.689062 3.974349 28 H 2.669282 3.960383 4.878950 4.997245 6.272907 29 H 4.619672 5.786200 6.970759 7.296940 8.634375 30 H 5.335527 6.147270 7.526495 8.197950 9.587484 31 H 6.846318 7.014649 8.361460 9.390291 10.686752 32 H 6.410859 6.855024 8.240245 9.061678 10.421977 33 H 6.401895 6.845169 8.242395 9.204684 10.549549 16 17 18 19 20 16 C 0.000000 17 C 1.402834 0.000000 18 C 2.435436 1.391016 0.000000 19 H 3.421207 2.158817 1.086365 0.000000 20 H 2.156689 1.087992 2.144280 2.478278 0.000000 21 C 1.510644 2.537259 3.821439 4.695042 2.739184 22 H 2.166287 2.712413 4.079976 4.786018 2.517000 23 H 2.167365 3.052677 4.308380 5.135334 3.148693 24 H 2.166776 3.407857 4.574112 5.522417 3.734465 25 H 2.155528 3.390875 3.867611 4.953782 4.295294 26 H 3.415854 3.868743 3.402592 4.295718 4.956513 27 H 4.918142 4.853186 3.881320 4.352219 5.841999 28 H 7.281742 7.188310 6.117120 6.387444 8.141737 29 H 9.586692 9.328600 8.114795 8.157340 10.215716 30 H 10.341429 9.803361 8.453134 8.216959 10.558125 31 H 11.089705 10.216511 8.847915 8.263149 10.709972 32 H 11.039620 10.358479 8.988016 8.597873 11.007054 33 H 11.048874 10.247305 8.856434 8.345991 10.814939 21 22 23 24 25 21 C 0.000000 22 H 1.095349 0.000000 23 H 1.098494 1.765217 0.000000 24 H 1.095409 1.771792 1.765810 0.000000 25 H 2.739175 3.707188 3.212610 2.479751 0.000000 26 H 4.686545 5.496482 5.167816 4.753697 2.462261 27 H 6.321999 7.080089 6.594879 6.650736 4.503725 28 H 8.663204 9.445802 8.886338 8.936929 6.655317 29 H 11.020354 11.733378 11.284831 11.323114 9.060785 30 H 11.844391 12.377352 12.230285 12.248854 10.197651 31 H 12.567044 12.805677 13.100269 13.094386 11.499223 32 H 12.541826 12.911706 13.074415 12.957322 11.111458 33 H 12.549769 12.911346 12.963885 13.089197 11.322532 26 27 28 29 30 26 H 0.000000 27 H 2.287194 0.000000 28 H 4.360958 2.369141 0.000000 29 H 6.676191 4.706974 2.487940 0.000000 30 H 7.768226 5.889538 4.293031 2.469322 0.000000 31 H 9.278726 7.789073 7.105358 5.975626 3.615920 32 H 8.747920 7.213333 6.133674 4.685351 2.330667 33 H 9.011973 7.201769 6.124004 4.678767 2.329883 31 32 33 31 H 0.000000 32 H 1.786141 0.000000 33 H 1.786093 1.789616 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.558259 -1.518993 -0.236030 2 8 0 4.142492 -1.480102 -0.220966 3 6 0 3.539578 -0.271074 -0.045391 4 6 0 4.200222 0.942916 0.114029 5 6 0 3.480091 2.138986 0.290133 6 6 0 2.099985 2.116706 0.305495 7 6 0 1.399647 0.899277 0.143042 8 6 0 2.120297 -0.306728 -0.032794 9 8 0 1.520166 -1.494299 -0.187037 10 1 0 0.537167 -1.325197 -0.145623 11 6 0 -0.050824 0.902567 0.162324 12 7 0 -0.754752 -0.173106 0.027149 13 6 0 -2.161308 -0.122998 -0.004564 14 6 0 -2.885051 0.933000 -0.583171 15 6 0 -4.277792 0.907144 -0.595018 16 6 0 -4.993988 -0.160931 -0.038085 17 6 0 -4.261523 -1.220823 0.516950 18 6 0 -2.870554 -1.212397 0.524758 19 1 0 -2.312414 -2.041776 0.949962 20 1 0 -4.790499 -2.071519 0.941481 21 6 0 -6.504580 -0.167138 -0.027224 22 1 0 -6.901771 -1.185080 -0.103530 23 1 0 -6.899769 0.265929 0.901736 24 1 0 -6.914437 0.418267 -0.857429 25 1 0 -4.818872 1.728369 -1.060916 26 1 0 -2.356742 1.753734 -1.061338 27 1 0 -0.532225 1.878190 0.312309 28 1 0 1.531942 3.033801 0.441165 29 1 0 4.019418 3.073140 0.413547 30 1 0 5.283900 0.974778 0.104490 31 1 0 5.826092 -2.567312 -0.379762 32 1 0 5.971703 -0.922667 -1.061115 33 1 0 5.983756 -1.162778 0.712280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3502150 0.1574357 0.1432074 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2917136557 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001242 0.000092 -0.000094 Ang= 0.14 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) = -785.818115712 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006262 0.000024002 -0.000008092 2 8 -0.000003449 -0.000097300 0.000024664 3 6 0.000125552 0.000108274 -0.000028432 4 6 -0.000039256 -0.000041275 0.000015767 5 6 -0.000004305 -0.000015653 0.000023495 6 6 0.000014212 -0.000004376 -0.000006977 7 6 0.000103745 -0.000111635 0.000115135 8 6 -0.000065672 0.000000191 -0.000205105 9 8 0.000147699 0.000007915 -0.000183244 10 1 -0.000433848 0.000009379 0.000437671 11 6 0.000294584 0.000122265 -0.000195611 12 7 0.000255153 -0.000185891 -0.000077533 13 6 -0.000262308 0.000332597 0.000073048 14 6 -0.000049306 0.000030814 -0.000159158 15 6 -0.000160015 0.000011485 0.000134646 16 6 0.000208543 -0.000179293 -0.000101130 17 6 0.000124733 0.000123084 0.000219447 18 6 0.000176632 -0.000049283 -0.000004400 19 1 0.000160017 0.000083017 0.000063324 20 1 0.000138279 0.000085248 -0.000030627 21 6 -0.000034083 0.000266729 -0.000013481 22 1 -0.000023365 -0.000016474 0.000076703 23 1 0.000001415 -0.000062921 -0.000055945 24 1 -0.000058206 -0.000108469 -0.000066867 25 1 -0.000213618 -0.000142080 -0.000055562 26 1 -0.000255635 -0.000241027 0.000148742 27 1 -0.000125489 0.000016219 -0.000134243 28 1 -0.000017600 0.000000462 -0.000019915 29 1 -0.000016447 0.000015755 0.000004671 30 1 0.000005474 -0.000000219 -0.000004754 31 1 0.000015120 0.000026032 -0.000002678 32 1 -0.000008604 -0.000019878 0.000013989 33 1 -0.000006213 0.000012308 0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437671 RMS 0.000130443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903413 RMS 0.000139533 Search for a local minimum. Step number 25 out of a maximum of 167 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 19 20 21 23 24 25 DE= 1.01D-06 DEPred=-9.52D-06 R=-1.06D-01 Trust test=-1.06D-01 RLast= 1.62D-01 DXMaxT set to 9.59D-02 ITU= -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00002 0.00748 0.01016 0.01385 0.01443 Eigenvalues --- 0.01743 0.01772 0.01917 0.01957 0.01983 Eigenvalues --- 0.02004 0.02030 0.02062 0.02077 0.02091 Eigenvalues --- 0.02095 0.02103 0.02116 0.02138 0.02145 Eigenvalues --- 0.02187 0.02195 0.02275 0.02300 0.03406 Eigenvalues --- 0.06282 0.06854 0.07086 0.10030 0.10645 Eigenvalues --- 0.15886 0.15906 0.15971 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16199 0.16418 0.16621 0.20680 Eigenvalues --- 0.21970 0.22097 0.22922 0.23413 0.23763 Eigenvalues --- 0.24121 0.24617 0.24936 0.24992 0.24999 Eigenvalues --- 0.25210 0.31379 0.31564 0.33043 0.33617 Eigenvalues --- 0.33769 0.33795 0.33986 0.34177 0.34309 Eigenvalues --- 0.34618 0.34706 0.34873 0.35007 0.35079 Eigenvalues --- 0.35282 0.35493 0.35849 0.36727 0.39550 Eigenvalues --- 0.40436 0.40955 0.41300 0.42805 0.43023 Eigenvalues --- 0.43185 0.43910 0.44683 0.46119 0.46978 Eigenvalues --- 0.48143 0.48226 0.48968 0.52186 0.52425 Eigenvalues --- 0.64012 0.70090 1.20057 Eigenvalue 1 is 1.71D-05 Eigenvector: D64 D61 D65 D63 D62 1 -0.41305 -0.41166 -0.40730 -0.40607 -0.40590 D60 D38 D39 A42 A41 1 -0.40468 0.01063 0.00869 -0.00707 0.00664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 RFO step: Lambda=-1.33467599D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50388 0.23862 0.25750 Iteration 1 RMS(Cart)= 0.02195469 RMS(Int)= 0.00078848 Iteration 2 RMS(Cart)= 0.00081801 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 -0.00000 -0.00002 0.00001 -0.00001 2.67657 R2 2.06263 -0.00001 -0.00001 -0.00002 -0.00002 2.06261 R3 2.07638 -0.00002 0.00003 -0.00005 -0.00003 2.07636 R4 2.07632 -0.00001 -0.00007 -0.00001 -0.00008 2.07624 R5 2.57453 -0.00003 0.00003 -0.00006 -0.00004 2.57449 R6 2.62912 -0.00005 -0.00010 0.00004 -0.00006 2.62906 R7 2.68300 0.00003 0.00013 -0.00010 0.00003 2.68303 R8 2.65921 -0.00005 -0.00001 -0.00007 -0.00008 2.65913 R9 2.04882 0.00001 0.00001 -0.00000 0.00001 2.04883 R10 2.60852 -0.00006 -0.00011 0.00005 -0.00006 2.60846 R11 2.05168 -0.00002 -0.00003 -0.00002 -0.00005 2.05163 R12 2.67181 -0.00000 0.00002 -0.00006 -0.00004 2.67177 R13 2.05463 -0.00003 -0.00002 -0.00004 -0.00006 2.05457 R14 2.67562 0.00023 0.00034 -0.00023 0.00011 2.67572 R15 2.74124 -0.00019 -0.00037 0.00007 -0.00030 2.74094 R16 2.53130 0.00036 0.00028 0.00002 0.00030 2.53160 R17 1.88651 0.00039 0.00036 -0.00014 0.00023 1.88674 R18 2.44269 0.00006 0.00006 -0.00006 0.00000 2.44269 R19 2.07533 -0.00018 -0.00019 -0.00023 -0.00042 2.07491 R20 2.66037 0.00024 0.00022 0.00018 0.00041 2.66077 R21 2.65486 -0.00026 -0.00001 -0.00113 -0.00114 2.65372 R22 2.65236 -0.00019 0.00008 0.00029 0.00037 2.65272 R23 2.63245 0.00006 0.00006 0.00069 0.00075 2.63320 R24 2.05395 -0.00037 -0.00036 -0.00056 -0.00091 2.05303 R25 2.64824 -0.00038 -0.00023 -0.00116 -0.00139 2.64685 R26 2.05645 -0.00024 -0.00024 -0.00046 -0.00070 2.05575 R27 2.65097 -0.00039 -0.00030 0.00035 0.00006 2.65103 R28 2.85470 -0.00005 -0.00008 -0.00011 -0.00020 2.85451 R29 2.62864 0.00005 0.00002 -0.00067 -0.00066 2.62798 R30 2.05601 -0.00016 -0.00013 -0.00015 -0.00028 2.05572 R31 2.05293 -0.00018 -0.00016 -0.00026 -0.00042 2.05251 R32 2.06991 0.00004 0.00004 0.00056 0.00060 2.07051 R33 2.07585 0.00003 0.00046 -0.00036 0.00010 2.07595 R34 2.07002 -0.00014 -0.00053 -0.00032 -0.00085 2.06917 A1 1.84736 0.00001 0.00006 0.00000 0.00006 1.84742 A2 1.94894 -0.00002 -0.00000 -0.00007 -0.00007 1.94887 A3 1.94874 0.00001 -0.00001 0.00004 0.00003 1.94877 A4 1.90714 -0.00001 -0.00021 -0.00001 -0.00022 1.90692 A5 1.90711 0.00001 0.00020 0.00002 0.00021 1.90732 A6 1.90333 -0.00000 -0.00002 0.00001 -0.00001 1.90331 A7 2.05792 -0.00002 -0.00003 0.00001 -0.00003 2.05790 A8 2.18828 -0.00004 -0.00007 -0.00001 -0.00007 2.18820 A9 2.00561 -0.00007 -0.00024 0.00015 -0.00009 2.00552 A10 2.08929 0.00011 0.00031 -0.00014 0.00017 2.08946 A11 2.10947 0.00001 0.00000 -0.00001 -0.00001 2.10947 A12 2.09354 -0.00000 0.00001 -0.00001 0.00000 2.09354 A13 2.08017 -0.00001 -0.00001 0.00002 0.00001 2.08018 A14 2.09362 -0.00000 -0.00010 0.00005 -0.00004 2.09357 A15 2.08442 -0.00000 0.00001 -0.00001 -0.00000 2.08442 A16 2.10515 0.00001 0.00008 -0.00004 0.00004 2.10519 A17 2.10350 0.00003 0.00011 -0.00008 0.00003 2.10353 A18 2.10613 -0.00002 -0.00003 0.00001 -0.00002 2.10611 A19 2.07356 -0.00001 -0.00008 0.00006 -0.00002 2.07354 A20 2.08931 0.00003 0.00012 -0.00002 0.00010 2.08941 A21 2.08497 -0.00012 -0.00022 0.00020 -0.00002 2.08495 A22 2.10891 0.00009 0.00010 -0.00018 -0.00008 2.10883 A23 2.08118 -0.00017 -0.00044 0.00019 -0.00025 2.08093 A24 2.05908 -0.00021 -0.00044 0.00017 -0.00027 2.05881 A25 2.14293 0.00039 0.00088 -0.00036 0.00052 2.14345 A26 1.86106 0.00090 0.00317 -0.00057 0.00260 1.86366 A27 2.14272 -0.00018 -0.00052 -0.00007 -0.00059 2.14213 A28 2.02878 0.00003 -0.00023 0.00001 -0.00021 2.02856 A29 2.11162 0.00015 0.00072 0.00007 0.00079 2.11241 A30 2.11394 0.00066 0.00202 0.00008 0.00210 2.11603 A31 2.15404 0.00021 0.00108 0.00036 0.00144 2.15548 A32 2.05867 0.00005 -0.00027 -0.00028 -0.00054 2.05812 A33 2.06964 -0.00026 -0.00069 -0.00008 -0.00078 2.06887 A34 2.09972 0.00009 0.00024 -0.00003 0.00021 2.09993 A35 2.09252 -0.00006 0.00019 0.00002 0.00021 2.09273 A36 2.09006 -0.00003 -0.00038 0.00005 -0.00033 2.08973 A37 2.11966 0.00010 0.00024 0.00016 0.00040 2.12007 A38 2.07915 0.00005 0.00019 0.00013 0.00032 2.07948 A39 2.08425 -0.00014 -0.00042 -0.00029 -0.00071 2.08354 A40 2.05582 -0.00012 -0.00027 -0.00011 -0.00037 2.05545 A41 2.11418 0.00010 0.00010 0.00152 0.00162 2.11580 A42 2.11316 0.00001 0.00017 -0.00141 -0.00124 2.11193 A43 2.11737 0.00005 -0.00001 -0.00005 -0.00005 2.11731 A44 2.08435 -0.00007 0.00013 -0.00014 -0.00002 2.08433 A45 2.08142 0.00002 -0.00011 0.00019 0.00007 2.08150 A46 2.10352 0.00013 0.00052 0.00011 0.00063 2.10415 A47 2.07208 -0.00012 -0.00042 -0.00031 -0.00073 2.07135 A48 2.10752 -0.00002 -0.00009 0.00020 0.00011 2.10763 A49 1.94542 0.00012 0.00058 0.00054 0.00112 1.94654 A50 1.94357 -0.00013 -0.00056 -0.00039 -0.00095 1.94263 A51 1.94604 -0.00001 -0.00003 -0.00025 -0.00028 1.94576 A52 1.87008 -0.00001 -0.00096 -0.00049 -0.00145 1.86863 A53 1.88407 -0.00002 0.00083 -0.00064 0.00019 1.88426 A54 1.87092 0.00005 0.00012 0.00124 0.00136 1.87227 D1 3.13519 0.00004 -0.00381 0.00338 -0.00043 3.13477 D2 -1.07436 0.00002 -0.00404 0.00335 -0.00069 -1.07505 D3 1.06171 0.00001 -0.00407 0.00334 -0.00073 1.06098 D4 0.00728 -0.00005 0.00346 -0.00282 0.00064 0.00792 D5 -3.13538 -0.00004 0.00315 -0.00199 0.00116 -3.13422 D6 -3.14097 0.00000 -0.00030 0.00001 -0.00029 -3.14126 D7 -0.00052 0.00001 0.00023 -0.00024 -0.00002 -0.00053 D8 0.00173 -0.00001 0.00003 -0.00086 -0.00083 0.00091 D9 -3.14100 -0.00001 0.00055 -0.00111 -0.00055 -3.14156 D10 -3.14097 0.00001 0.00036 0.00072 0.00108 -3.13989 D11 0.00290 0.00000 -0.00050 0.00120 0.00070 0.00361 D12 -0.00038 0.00002 0.00006 0.00150 0.00156 0.00119 D13 -3.13969 0.00001 -0.00079 0.00198 0.00119 -3.13850 D14 -0.00059 -0.00000 -0.00024 0.00001 -0.00023 -0.00081 D15 3.14037 0.00001 0.00050 -0.00037 0.00012 3.14049 D16 -3.14104 -0.00001 -0.00076 0.00026 -0.00050 -3.14154 D17 -0.00009 0.00001 -0.00002 -0.00012 -0.00015 -0.00024 D18 -0.00193 0.00001 0.00035 0.00018 0.00052 -0.00141 D19 3.14114 0.00001 0.00011 0.00052 0.00063 -3.14141 D20 3.14031 -0.00001 -0.00039 0.00056 0.00017 3.14048 D21 0.00019 -0.00000 -0.00063 0.00091 0.00028 0.00047 D22 0.00327 0.00000 -0.00025 0.00049 0.00023 0.00350 D23 -3.14110 0.00003 0.00078 0.00075 0.00153 -3.13957 D24 -3.13978 -0.00000 -0.00002 0.00015 0.00013 -3.13965 D25 -0.00096 0.00002 0.00101 0.00041 0.00142 0.00047 D26 -0.00209 -0.00002 0.00005 -0.00132 -0.00127 -0.00336 D27 3.13711 -0.00001 0.00094 -0.00182 -0.00088 3.13623 D28 -3.14087 -0.00004 -0.00100 -0.00158 -0.00259 3.13973 D29 -0.00168 -0.00003 -0.00011 -0.00208 -0.00219 -0.00386 D30 -3.13498 0.00001 0.00151 0.00063 0.00214 -3.13284 D31 -0.00630 -0.00003 -0.00062 0.00210 0.00148 -0.00483 D32 0.00381 0.00003 0.00256 0.00089 0.00345 0.00726 D33 3.13249 -0.00001 0.00043 0.00236 0.00279 3.13527 D34 3.13505 -0.00003 0.00077 -0.00218 -0.00141 3.13364 D35 -0.00417 -0.00004 -0.00011 -0.00169 -0.00180 -0.00598 D36 -3.09495 -0.00007 -0.00106 -0.00017 -0.00123 -3.09618 D37 0.06016 -0.00002 0.00118 -0.00171 -0.00053 0.05963 D38 0.60795 -0.00009 -0.01419 0.00465 -0.00954 0.59841 D39 -2.57831 -0.00001 -0.01086 0.00456 -0.00630 -2.58461 D40 3.12580 0.00007 0.00233 0.00007 0.00240 3.12820 D41 0.02967 0.00001 0.00111 -0.00103 0.00007 0.02975 D42 0.02914 -0.00002 -0.00102 0.00017 -0.00086 0.02828 D43 -3.06699 -0.00008 -0.00225 -0.00094 -0.00319 -3.07017 D44 -3.13799 -0.00005 -0.00157 -0.00004 -0.00161 -3.13960 D45 0.01566 -0.00006 -0.00243 0.00034 -0.00209 0.01356 D46 -0.03885 0.00004 0.00163 -0.00011 0.00152 -0.03733 D47 3.11479 0.00003 0.00077 0.00027 0.00103 3.11583 D48 -0.00117 0.00000 0.00054 -0.00049 0.00005 -0.00112 D49 -3.12645 -0.00002 -0.00026 -0.00083 -0.00108 -3.12753 D50 3.09502 0.00006 0.00178 0.00061 0.00239 3.09741 D51 -0.03026 0.00003 0.00098 0.00028 0.00126 -0.02900 D52 -0.01721 -0.00001 -0.00064 0.00073 0.00009 -0.01712 D53 3.11746 0.00002 -0.00056 0.00250 0.00195 3.11941 D54 3.10803 0.00002 0.00017 0.00107 0.00123 3.10926 D55 -0.04048 0.00004 0.00025 0.00284 0.00309 -0.03740 D56 0.00740 0.00002 0.00125 -0.00067 0.00058 0.00799 D57 -3.12371 0.00001 0.00066 -0.00053 0.00013 -3.12358 D58 -3.12727 -0.00000 0.00117 -0.00245 -0.00128 -3.12855 D59 0.02480 -0.00001 0.00058 -0.00231 -0.00174 0.02307 D60 2.58588 0.00001 -0.02488 -0.05228 -0.07716 2.50873 D61 -1.60990 -0.00002 -0.02608 -0.05280 -0.07888 -1.68878 D62 0.47898 -0.00005 -0.02633 -0.05165 -0.07798 0.40100 D63 -0.56286 0.00003 -0.02480 -0.05044 -0.07524 -0.63810 D64 1.52455 0.00001 -0.02600 -0.05096 -0.07696 1.44758 D65 -2.66976 -0.00003 -0.02625 -0.04982 -0.07606 -2.74582 D66 0.02084 -0.00004 -0.00177 0.00037 -0.00140 0.01944 D67 -3.13305 -0.00002 -0.00090 -0.00002 -0.00091 -3.13396 D68 -3.13121 -0.00002 -0.00118 0.00023 -0.00094 -3.13216 D69 -0.00192 -0.00001 -0.00030 -0.00016 -0.00046 -0.00238 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.153308 0.001800 NO RMS Displacement 0.021966 0.001200 NO Predicted change in Energy=-8.216063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095690 0.261075 -0.041853 2 8 0 0.052168 0.234309 1.373603 3 6 0 1.223506 0.049153 2.044210 4 6 0 2.473314 -0.108822 1.453809 5 6 0 3.624980 -0.295143 2.240589 6 6 0 3.522510 -0.321870 3.616860 7 6 0 2.266901 -0.161540 4.246684 8 6 0 1.105069 0.023650 3.458829 9 8 0 -0.115453 0.175584 3.989809 10 1 0 -0.007076 0.123760 4.980974 11 6 0 2.186208 -0.190943 5.694584 12 7 0 1.071168 -0.060475 6.335308 13 6 0 1.035816 -0.039627 7.742730 14 6 0 2.049950 0.521988 8.535286 15 6 0 1.939230 0.520488 9.924310 16 6 0 0.825608 -0.033320 10.568495 17 6 0 -0.192238 -0.571725 9.767163 18 6 0 -0.098649 -0.566751 8.379656 19 1 0 -0.895321 -0.979712 7.767703 20 1 0 -1.077080 -0.993523 10.238904 21 6 0 0.724376 -0.057434 12.075447 22 1 0 -0.306202 0.101535 12.411786 23 1 0 1.050612 -1.024449 12.481965 24 1 0 1.351525 0.715387 12.531917 25 1 0 2.729863 0.972483 10.519314 26 1 0 2.906258 0.995793 8.063532 27 1 0 3.132186 -0.345039 6.230284 28 1 0 4.404699 -0.464918 4.236014 29 1 0 4.588511 -0.417064 1.755369 30 1 0 2.568127 -0.089937 0.373935 31 1 0 -0.934825 0.410590 -0.368995 32 1 0 0.717267 1.087629 -0.412964 33 1 0 0.473509 -0.684782 -0.453851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416378 0.000000 3 C 2.380869 1.362361 0.000000 4 C 2.833183 2.446655 1.391241 0.000000 5 C 4.239671 3.714427 2.433965 1.407150 0.000000 6 C 5.046692 4.169510 2.810037 2.413502 1.380339 7 C 4.825382 3.649155 2.446213 2.800989 2.426242 8 C 3.651026 2.345452 1.419798 2.430999 2.817036 9 O 4.038092 2.622228 2.365196 3.635093 4.155983 10 H 5.025754 3.609551 3.185040 4.318255 4.569138 11 C 6.122197 4.837958 3.782813 4.251276 3.743128 12 N 6.459345 5.073832 4.295201 5.079113 4.831537 13 C 7.846910 6.450456 5.702302 6.451490 6.086265 14 C 8.800825 7.440672 6.560538 7.122113 6.540003 15 C 10.138556 8.761135 7.926562 8.510621 7.908639 16 C 10.639499 9.231245 8.533966 9.262729 8.789714 17 C 9.848515 8.435714 7.876155 8.742500 8.443753 18 C 8.464329 7.053312 6.501177 7.402165 7.185216 19 H 7.969368 6.576937 6.189214 7.209121 7.172918 20 H 10.423213 9.020884 8.575132 9.516612 9.304309 21 C 12.137777 10.726902 10.044213 10.764786 10.256434 22 H 12.461143 11.044797 10.479952 11.306955 10.911682 23 H 12.625785 11.223950 10.494248 11.157181 10.585133 24 H 12.644493 11.244009 10.509627 11.165224 10.587786 25 H 10.907943 9.558189 8.657312 9.133369 8.422909 26 H 8.610248 7.313059 6.321394 6.715360 6.007474 27 H 6.994811 5.780095 4.617538 4.827486 4.020324 28 H 6.115127 5.256124 3.897213 3.405542 2.149071 29 H 4.886238 4.598743 3.409406 2.158705 1.085677 30 H 2.531607 2.726632 2.148761 1.084193 2.154865 31 H 1.091484 2.010442 3.257696 3.899720 5.300925 32 H 1.098760 2.088620 2.715219 2.828434 4.172313 33 H 1.098697 2.088503 2.709513 2.823140 4.164564 6 7 8 9 10 6 C 0.000000 7 C 1.413839 0.000000 8 C 2.447117 1.415932 0.000000 9 O 3.690708 2.419761 1.339663 0.000000 10 H 3.810167 2.406563 1.887806 0.998418 0.000000 11 C 2.473820 1.450445 2.492691 2.887601 2.327825 12 N 3.669791 2.408805 2.877908 2.639158 1.740911 13 C 4.825570 3.708473 4.284928 3.931431 2.956622 14 C 5.203023 4.348148 5.187635 5.046813 4.125903 15 C 6.557459 5.727824 6.537974 6.289592 5.327482 16 C 7.462023 6.485296 7.115384 6.648936 5.651410 17 C 7.189437 6.057335 6.467809 5.825992 4.839999 18 C 5.988071 4.779276 5.100200 4.452201 3.469327 19 H 6.097499 4.802773 4.855377 4.026833 3.126098 20 H 8.090663 6.912388 7.194848 6.429831 5.480790 21 C 8.913314 7.979959 8.625404 8.132474 7.134381 22 H 9.601512 8.564984 9.063839 8.424462 7.436863 23 H 9.230059 8.369219 9.083967 8.655431 7.661720 24 H 9.234031 8.381647 9.102756 8.683952 7.694970 25 H 7.067356 6.391105 7.306893 7.166959 6.235734 26 H 4.678557 4.039372 5.039110 5.137966 4.330140 27 H 2.642513 2.171879 3.453418 3.979689 3.411086 28 H 1.087231 2.159244 3.424949 4.571939 4.512789 29 H 2.147223 3.414940 3.902611 5.241300 5.640606 30 H 3.388392 3.885106 3.416141 4.510726 5.282248 31 H 6.024232 5.646492 4.354667 4.441370 5.437385 32 H 5.108381 5.066962 4.034008 4.572708 5.527050 33 H 5.098902 5.058168 4.026141 4.564343 5.515616 11 12 13 14 15 11 C 0.000000 12 N 1.292618 0.000000 13 C 2.353976 1.408021 0.000000 14 C 2.931966 2.477334 1.404288 0.000000 15 C 4.296244 3.737911 2.426762 1.393430 0.000000 16 C 5.062716 4.240391 2.833580 2.437482 1.400654 17 C 4.731585 3.692587 2.426844 2.782290 2.400162 18 C 3.545619 2.409179 1.403761 2.413722 2.778668 19 H 3.796814 2.600737 2.147946 3.393951 3.864741 20 H 5.651905 4.552320 3.406630 3.870065 3.389590 21 C 6.547533 5.750606 4.343932 3.824344 2.537174 22 H 7.170666 6.232735 4.860146 4.555819 3.377133 23 H 6.932016 6.221821 4.840499 4.355045 3.117382 24 H 6.947464 6.251282 4.858604 4.061805 2.680112 25 H 4.992709 4.617811 3.406403 2.145132 1.087856 26 H 2.745674 2.733132 2.161842 1.086419 2.150245 27 H 1.097995 2.083219 2.602987 2.689983 3.977199 28 H 2.669118 3.960181 4.881322 5.000257 6.277441 29 H 4.619481 5.785732 6.972273 7.300232 8.638824 30 H 5.335295 6.146522 7.526597 8.200648 9.590505 31 H 6.846143 7.013814 8.359797 9.391885 10.687581 32 H 6.410513 6.854383 8.239389 9.064611 10.424685 33 H 6.401599 6.843949 8.241138 9.205762 10.550224 16 17 18 19 20 16 C 0.000000 17 C 1.402863 0.000000 18 C 2.435122 1.390669 0.000000 19 H 3.420773 2.158383 1.086144 0.000000 20 H 2.156581 1.087842 2.143891 2.477915 0.000000 21 C 1.510540 2.536307 3.820425 4.693684 2.737589 22 H 2.167233 2.731355 4.092402 4.804545 2.552414 23 H 2.166640 3.019898 4.284767 5.100286 3.091820 24 H 2.166143 3.418147 4.581284 5.533481 3.751853 25 H 2.154123 3.389540 3.866246 4.952210 4.293789 26 H 3.415116 3.867835 3.401609 4.294431 4.955462 27 H 4.923165 4.859289 3.886805 4.357439 5.848717 28 H 7.286734 7.192833 6.120480 6.389683 8.146411 29 H 9.590510 9.331040 8.116221 8.157030 10.217710 30 H 10.342565 9.802269 8.451664 8.213099 10.555644 31 H 11.087149 10.210684 8.842696 8.254717 10.701369 32 H 11.039054 10.354498 8.984033 8.590556 11.000599 33 H 11.047194 10.243296 8.852804 8.339942 10.809008 21 22 23 24 25 21 C 0.000000 22 H 1.095667 0.000000 23 H 1.098547 1.764571 0.000000 24 H 1.094958 1.771808 1.766374 0.000000 25 H 2.739390 3.682077 3.264907 2.452853 0.000000 26 H 4.686721 5.479682 5.200707 4.739440 2.462220 27 H 6.328206 7.087518 6.624052 6.633690 4.504832 28 H 8.669920 9.452867 8.919567 8.918352 6.659659 29 H 11.025646 11.738244 11.311299 11.309046 9.065988 30 H 11.845922 12.377734 12.238487 12.245212 10.202138 31 H 12.563284 12.799962 13.082372 13.105488 11.502214 32 H 12.540798 12.903258 13.071005 12.965755 11.116587 33 H 12.547502 12.913205 12.953136 13.090514 11.324664 26 27 28 29 30 26 H 0.000000 27 H 2.282471 0.000000 28 H 4.362212 2.368707 0.000000 29 H 6.679750 4.706477 2.487906 0.000000 30 H 7.773226 5.888978 4.292932 2.469276 0.000000 31 H 9.284605 7.788583 7.105149 5.975381 3.615681 32 H 8.755061 7.212289 6.133560 4.685328 2.330570 33 H 9.016008 7.201503 6.123515 4.678201 2.329484 31 32 33 31 H 0.000000 32 H 1.785980 0.000000 33 H 1.786182 1.789562 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555893 -1.523206 -0.234540 2 8 0 4.140181 -1.482247 -0.220182 3 6 0 3.538984 -0.272292 -0.045253 4 6 0 4.201418 0.940787 0.113404 5 6 0 3.483077 2.138028 0.288537 6 6 0 2.102966 2.117810 0.303419 7 6 0 1.400855 0.901278 0.142079 8 6 0 2.119653 -0.306170 -0.031878 9 8 0 1.518225 -1.493528 -0.184072 10 1 0 0.534869 -1.326104 -0.141443 11 6 0 -0.049481 0.907075 0.158922 12 7 0 -0.754354 -0.168364 0.026833 13 6 0 -2.161149 -0.119928 -0.006378 14 6 0 -2.886986 0.937257 -0.578696 15 6 0 -4.280099 0.909457 -0.589123 16 6 0 -4.994258 -0.161511 -0.037003 17 6 0 -4.259682 -1.223019 0.512198 18 6 0 -2.869072 -1.212245 0.519200 19 1 0 -2.309270 -2.042218 0.940475 20 1 0 -4.786937 -2.076434 0.933012 21 6 0 -6.504716 -0.172722 -0.025898 22 1 0 -6.900478 -1.182095 -0.184092 23 1 0 -6.899417 0.181167 0.936276 24 1 0 -6.916310 0.477273 -0.805020 25 1 0 -4.823007 1.732231 -1.049258 26 1 0 -2.360969 1.761971 -1.051410 27 1 0 -0.529174 1.883908 0.304811 28 1 0 1.536263 3.035892 0.437752 29 1 0 4.023774 3.071452 0.411251 30 1 0 5.285146 0.971045 0.103760 31 1 0 5.822331 -2.571987 -0.377391 32 1 0 5.970512 -0.928279 -1.060026 33 1 0 5.981480 -1.166656 0.713555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3494539 0.1574644 0.1431862 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2973624834 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000705 -0.000041 0.000072 Ang= -0.08 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) = -785.818123539 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010876 0.000078735 0.000005403 2 8 -0.000027805 -0.000118675 -0.000007730 3 6 0.000042339 0.000059972 -0.000004590 4 6 -0.000022340 -0.000016474 -0.000002557 5 6 0.000000751 -0.000015884 0.000015591 6 6 0.000010507 0.000020102 -0.000012490 7 6 0.000033513 0.000002082 0.000079315 8 6 -0.000144261 0.000008139 0.000019187 9 8 0.000017888 0.000000232 -0.000276805 10 1 0.000056200 0.000031369 0.000183646 11 6 0.000056156 0.000010975 -0.000098680 12 7 0.000001937 -0.000070841 0.000163388 13 6 -0.000044983 0.000045847 -0.000096421 14 6 -0.000019016 0.000003278 0.000073114 15 6 0.000006676 0.000020004 -0.000055057 16 6 -0.000048255 -0.000060551 -0.000003343 17 6 0.000028693 0.000022376 0.000054265 18 6 0.000047208 0.000011865 -0.000051139 19 1 0.000012133 0.000004106 0.000004499 20 1 0.000022082 0.000009800 -0.000002245 21 6 0.000003060 -0.000040931 0.000003581 22 1 0.000006440 0.000028124 -0.000009792 23 1 0.000005017 0.000019101 -0.000012938 24 1 0.000001141 0.000010081 0.000021092 25 1 -0.000012725 -0.000006547 0.000001976 26 1 -0.000015600 -0.000018018 0.000032548 27 1 -0.000028757 -0.000025185 -0.000017769 28 1 0.000000385 0.000000359 -0.000003763 29 1 0.000000146 0.000009353 -0.000000952 30 1 0.000002877 -0.000000840 0.000000844 31 1 0.000001545 0.000005368 -0.000000706 32 1 0.000009607 -0.000016104 0.000006599 33 1 -0.000013435 -0.000011220 -0.000008071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276805 RMS 0.000051613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186764 RMS 0.000033254 Search for a local minimum. Step number 26 out of a maximum of 167 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 19 23 24 25 26 DE= -7.83D-06 DEPred=-8.22D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.6130D-01 5.6854D-01 Trust test= 9.53D-01 RLast= 1.90D-01 DXMaxT set to 1.61D-01 ITU= 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 -1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00738 0.00928 0.01313 0.01462 Eigenvalues --- 0.01739 0.01754 0.01925 0.01955 0.01975 Eigenvalues --- 0.02006 0.02024 0.02060 0.02079 0.02092 Eigenvalues --- 0.02095 0.02104 0.02117 0.02138 0.02143 Eigenvalues --- 0.02161 0.02194 0.02276 0.02305 0.03420 Eigenvalues --- 0.06782 0.06901 0.07094 0.10030 0.10648 Eigenvalues --- 0.15861 0.15909 0.15979 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16184 0.16414 0.16616 0.20564 Eigenvalues --- 0.21951 0.22096 0.22911 0.23411 0.23824 Eigenvalues --- 0.24121 0.24480 0.24932 0.24993 0.24998 Eigenvalues --- 0.25199 0.29733 0.31377 0.32293 0.33605 Eigenvalues --- 0.33760 0.33776 0.33796 0.34031 0.34350 Eigenvalues --- 0.34618 0.34714 0.34747 0.34895 0.35079 Eigenvalues --- 0.35279 0.35488 0.35499 0.36657 0.39717 Eigenvalues --- 0.40438 0.40865 0.41293 0.42807 0.43024 Eigenvalues --- 0.43374 0.43923 0.44685 0.46102 0.46574 Eigenvalues --- 0.47644 0.48148 0.48834 0.51166 0.52376 Eigenvalues --- 0.62804 0.69922 1.21069 Eigenvalue 1 is 2.24D-05 Eigenvector: D64 D61 D65 D63 D62 1 0.41406 0.41030 0.40871 0.40706 0.40496 D60 D38 D39 D4 A42 1 0.40331 -0.01172 -0.00869 -0.00712 0.00644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 RFO step: Lambda=-1.49870211D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55276 -1.06538 0.04488 -0.53226 Iteration 1 RMS(Cart)= 0.02663588 RMS(Int)= 0.00123339 Iteration 2 RMS(Cart)= 0.00127882 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 -0.00000 0.00001 -0.00001 0.00000 2.67657 R2 2.06261 -0.00000 -0.00004 0.00004 0.00000 2.06261 R3 2.07636 -0.00001 -0.00009 0.00007 -0.00002 2.07634 R4 2.07624 0.00001 -0.00006 0.00009 0.00003 2.07627 R5 2.57449 0.00001 -0.00004 0.00004 0.00000 2.57449 R6 2.62906 -0.00002 -0.00004 0.00004 0.00000 2.62906 R7 2.68303 0.00001 -0.00010 0.00009 -0.00001 2.68302 R8 2.65913 -0.00000 -0.00009 0.00011 0.00002 2.65915 R9 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R10 2.60846 -0.00001 0.00000 -0.00002 -0.00001 2.60845 R11 2.05163 -0.00000 -0.00006 0.00007 0.00001 2.05164 R12 2.67177 0.00001 -0.00007 0.00009 0.00002 2.67179 R13 2.05457 -0.00000 -0.00010 0.00010 0.00001 2.05458 R14 2.67572 0.00011 -0.00018 0.00032 0.00014 2.67587 R15 2.74094 0.00001 -0.00024 0.00018 -0.00005 2.74089 R16 2.53160 -0.00010 -0.00011 -0.00006 -0.00017 2.53143 R17 1.88674 0.00019 0.00042 0.00002 0.00044 1.88718 R18 2.44269 0.00007 0.00006 0.00001 0.00007 2.44276 R19 2.07491 -0.00003 -0.00065 0.00064 -0.00001 2.07490 R20 2.66077 -0.00004 0.00008 -0.00027 -0.00019 2.66059 R21 2.65372 0.00002 -0.00190 0.00113 -0.00077 2.65295 R22 2.65272 -0.00005 0.00027 0.00051 0.00078 2.65350 R23 2.63320 -0.00004 0.00101 -0.00025 0.00076 2.63396 R24 2.05303 -0.00003 -0.00142 0.00148 0.00005 2.05309 R25 2.64685 -0.00001 -0.00214 0.00129 -0.00085 2.64600 R26 2.05575 -0.00001 -0.00110 0.00104 -0.00006 2.05569 R27 2.65103 -0.00006 0.00007 0.00088 0.00095 2.65198 R28 2.85451 0.00000 -0.00032 0.00029 -0.00003 2.85447 R29 2.62798 0.00004 -0.00102 0.00024 -0.00078 2.62721 R30 2.05572 -0.00002 -0.00045 0.00057 0.00012 2.05584 R31 2.05251 -0.00001 -0.00065 0.00069 0.00004 2.05256 R32 2.07051 -0.00000 0.00103 -0.00046 0.00057 2.07108 R33 2.07595 -0.00002 -0.00048 0.00038 -0.00011 2.07584 R34 2.06917 0.00002 -0.00082 0.00038 -0.00045 2.06872 A1 1.84742 0.00000 0.00006 -0.00006 -0.00000 1.84741 A2 1.94887 -0.00000 -0.00015 0.00016 0.00000 1.94888 A3 1.94877 0.00001 0.00012 -0.00012 -0.00000 1.94877 A4 1.90692 0.00001 -0.00012 0.00017 0.00006 1.90698 A5 1.90732 -0.00001 0.00010 -0.00016 -0.00006 1.90726 A6 1.90331 -0.00000 -0.00001 0.00001 -0.00000 1.90331 A7 2.05790 -0.00000 -0.00002 0.00001 -0.00002 2.05788 A8 2.18820 -0.00001 -0.00005 0.00006 0.00001 2.18821 A9 2.00552 -0.00001 0.00012 -0.00010 0.00002 2.00555 A10 2.08946 0.00002 -0.00008 0.00004 -0.00003 2.08943 A11 2.10947 0.00000 -0.00003 0.00005 0.00003 2.10949 A12 2.09354 0.00000 0.00002 -0.00001 0.00000 2.09355 A13 2.08018 -0.00000 0.00001 -0.00004 -0.00003 2.08015 A14 2.09357 0.00001 0.00007 -0.00003 0.00004 2.09361 A15 2.08442 -0.00001 -0.00005 0.00004 -0.00001 2.08441 A16 2.10519 -0.00000 -0.00002 -0.00001 -0.00002 2.10517 A17 2.10353 0.00002 -0.00007 0.00003 -0.00004 2.10349 A18 2.10611 -0.00001 0.00001 -0.00003 -0.00002 2.10609 A19 2.07354 -0.00001 0.00006 -0.00001 0.00006 2.07360 A20 2.08941 -0.00004 -0.00002 0.00002 -0.00001 2.08940 A21 2.08495 -0.00008 0.00038 -0.00037 0.00001 2.08496 A22 2.10883 0.00011 -0.00035 0.00035 -0.00000 2.10883 A23 2.08093 -0.00001 0.00013 -0.00011 0.00001 2.08094 A24 2.05881 -0.00004 0.00031 -0.00023 0.00007 2.05888 A25 2.14345 0.00005 -0.00044 0.00035 -0.00009 2.14336 A26 1.86366 -0.00006 -0.00021 -0.00044 -0.00065 1.86301 A27 2.14213 0.00008 -0.00039 0.00040 0.00002 2.14215 A28 2.02856 -0.00004 0.00001 0.00015 0.00015 2.02872 A29 2.11241 -0.00004 0.00040 -0.00057 -0.00017 2.11224 A30 2.11603 0.00014 0.00176 -0.00173 0.00003 2.11606 A31 2.15548 0.00009 0.00150 -0.00113 0.00036 2.15584 A32 2.05812 -0.00004 -0.00061 0.00019 -0.00042 2.05770 A33 2.06887 -0.00005 -0.00082 0.00089 0.00006 2.06893 A34 2.09993 0.00003 0.00021 -0.00031 -0.00011 2.09982 A35 2.09273 0.00001 -0.00000 0.00031 0.00031 2.09303 A36 2.08973 -0.00003 -0.00010 -0.00010 -0.00020 2.08953 A37 2.12007 0.00001 0.00051 -0.00041 0.00010 2.12017 A38 2.07948 0.00000 0.00050 -0.00049 0.00000 2.07948 A39 2.08354 -0.00002 -0.00099 0.00089 -0.00010 2.08344 A40 2.05545 -0.00002 -0.00050 0.00052 0.00002 2.05547 A41 2.11580 -0.00000 0.00273 -0.00110 0.00163 2.11743 A42 2.11193 0.00003 -0.00220 0.00056 -0.00165 2.11028 A43 2.11731 0.00001 -0.00002 -0.00011 -0.00013 2.11718 A44 2.08433 -0.00001 -0.00020 0.00031 0.00011 2.08444 A45 2.08150 0.00000 0.00022 -0.00021 0.00002 2.08152 A46 2.10415 0.00002 0.00065 -0.00060 0.00005 2.10420 A47 2.07135 -0.00001 -0.00078 0.00061 -0.00017 2.07117 A48 2.10763 -0.00001 0.00013 -0.00001 0.00012 2.10775 A49 1.94654 -0.00002 0.00142 -0.00115 0.00027 1.94681 A50 1.94263 -0.00001 -0.00121 0.00108 -0.00012 1.94250 A51 1.94576 0.00002 -0.00041 0.00022 -0.00018 1.94558 A52 1.86863 0.00002 -0.00117 -0.00003 -0.00120 1.86743 A53 1.88426 -0.00001 -0.00086 0.00068 -0.00018 1.88408 A54 1.87227 -0.00001 0.00224 -0.00082 0.00142 1.87369 D1 3.13477 0.00002 0.00250 -0.00128 0.00122 3.13599 D2 -1.07505 0.00003 0.00232 -0.00102 0.00129 -1.07376 D3 1.06098 0.00003 0.00228 -0.00099 0.00129 1.06227 D4 0.00792 -0.00005 -0.00206 0.00048 -0.00158 0.00634 D5 -3.13422 -0.00005 -0.00116 -0.00055 -0.00171 -3.13593 D6 -3.14126 -0.00000 0.00017 -0.00028 -0.00011 -3.14137 D7 -0.00053 -0.00000 0.00011 -0.00018 -0.00007 -0.00060 D8 0.00091 -0.00000 -0.00077 0.00080 0.00002 0.00093 D9 -3.14156 0.00000 -0.00083 0.00090 0.00007 -3.14148 D10 -3.13989 -0.00000 0.00064 -0.00089 -0.00025 -3.14014 D11 0.00361 -0.00002 0.00141 -0.00205 -0.00064 0.00297 D12 0.00119 -0.00001 0.00149 -0.00186 -0.00037 0.00082 D13 -3.13850 -0.00002 0.00225 -0.00302 -0.00076 -3.13926 D14 -0.00081 0.00000 -0.00004 0.00024 0.00020 -0.00062 D15 3.14049 0.00001 -0.00001 0.00017 0.00016 3.14065 D16 -3.14154 0.00000 0.00002 0.00013 0.00015 -3.14139 D17 -0.00024 0.00000 0.00005 0.00006 0.00011 -0.00012 D18 -0.00141 -0.00000 0.00012 -0.00019 -0.00006 -0.00148 D19 -3.14141 -0.00001 0.00058 -0.00075 -0.00017 -3.14159 D20 3.14048 -0.00000 0.00009 -0.00012 -0.00003 3.14045 D21 0.00047 -0.00001 0.00055 -0.00068 -0.00014 0.00033 D22 0.00350 -0.00001 0.00061 -0.00089 -0.00028 0.00322 D23 -3.13957 -0.00002 0.00131 -0.00217 -0.00086 -3.14043 D24 -3.13965 -0.00000 0.00016 -0.00034 -0.00018 -3.13983 D25 0.00047 -0.00001 0.00086 -0.00161 -0.00075 -0.00029 D26 -0.00336 0.00001 -0.00141 0.00190 0.00050 -0.00286 D27 3.13623 0.00003 -0.00221 0.00312 0.00091 3.13714 D28 3.13973 0.00002 -0.00212 0.00320 0.00108 3.14081 D29 -0.00386 0.00003 -0.00292 0.00441 0.00149 -0.00237 D30 -3.13284 0.00002 -0.00045 0.00000 -0.00044 -3.13328 D31 -0.00483 -0.00001 0.00101 -0.00132 -0.00032 -0.00514 D32 0.00726 0.00001 0.00026 -0.00129 -0.00103 0.00623 D33 3.13527 -0.00001 0.00171 -0.00261 -0.00090 3.13437 D34 3.13364 0.00005 -0.00246 0.00347 0.00101 3.13465 D35 -0.00598 0.00003 -0.00167 0.00227 0.00060 -0.00537 D36 -3.09618 0.00001 -0.00098 0.00191 0.00093 -3.09525 D37 0.05963 0.00003 -0.00250 0.00329 0.00080 0.06043 D38 0.59841 0.00001 0.00190 -0.00080 0.00110 0.59952 D39 -2.58461 0.00001 0.00341 -0.00221 0.00120 -2.58341 D40 3.12820 0.00000 0.00162 -0.00143 0.00019 3.12839 D41 0.02975 0.00000 -0.00114 0.00135 0.00021 0.02996 D42 0.02828 -0.00000 0.00010 0.00000 0.00010 0.02839 D43 -3.07017 -0.00001 -0.00266 0.00278 0.00012 -3.07005 D44 -3.13960 -0.00001 -0.00118 0.00096 -0.00022 -3.13981 D45 0.01356 -0.00001 -0.00075 0.00069 -0.00005 0.01351 D46 -0.03733 0.00000 0.00031 -0.00042 -0.00012 -0.03745 D47 3.11583 0.00000 0.00074 -0.00070 0.00005 3.11587 D48 -0.00112 0.00000 -0.00069 0.00066 -0.00003 -0.00115 D49 -3.12753 0.00000 -0.00172 0.00167 -0.00005 -3.12758 D50 3.09741 0.00001 0.00207 -0.00211 -0.00004 3.09738 D51 -0.02900 0.00000 0.00104 -0.00110 -0.00006 -0.02906 D52 -0.01712 -0.00000 0.00082 -0.00086 -0.00004 -0.01716 D53 3.11941 0.00000 0.00462 -0.00430 0.00033 3.11974 D54 3.10926 -0.00000 0.00186 -0.00188 -0.00002 3.10925 D55 -0.03740 0.00001 0.00567 -0.00532 0.00035 -0.03704 D56 0.00799 0.00000 -0.00040 0.00043 0.00003 0.00801 D57 -3.12358 0.00000 -0.00033 0.00058 0.00024 -3.12334 D58 -3.12855 -0.00000 -0.00422 0.00387 -0.00035 -3.12890 D59 0.02307 -0.00000 -0.00415 0.00402 -0.00013 0.02293 D60 2.50873 -0.00002 -0.10269 0.00028 -0.10241 2.40632 D61 -1.68878 -0.00000 -0.10403 0.00020 -0.10383 -1.79261 D62 0.40100 -0.00000 -0.10229 0.00005 -0.10224 0.29876 D63 -0.63810 -0.00001 -0.09875 -0.00328 -0.10203 -0.74012 D64 1.44758 0.00000 -0.10010 -0.00335 -0.10345 1.34414 D65 -2.74582 0.00000 -0.09835 -0.00350 -0.10185 -2.84767 D66 0.01944 -0.00000 -0.00015 0.00020 0.00005 0.01949 D67 -3.13396 -0.00000 -0.00060 0.00048 -0.00012 -3.13408 D68 -3.13216 -0.00000 -0.00022 0.00005 -0.00017 -3.13232 D69 -0.00238 -0.00000 -0.00067 0.00033 -0.00033 -0.00271 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.185457 0.001800 NO RMS Displacement 0.026645 0.001200 NO Predicted change in Energy=-1.586892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094169 0.255223 -0.041600 2 8 0 0.050797 0.227270 1.373838 3 6 0 1.222993 0.047002 2.044277 4 6 0 2.473256 -0.106612 1.453686 5 6 0 3.625853 -0.287911 2.240298 6 6 0 3.523880 -0.314234 3.616607 7 6 0 2.267804 -0.158418 4.246657 8 6 0 1.105054 0.022139 3.458945 9 8 0 -0.115656 0.170650 3.990234 10 1 0 -0.005961 0.120719 4.981586 11 6 0 2.187427 -0.188357 5.694536 12 7 0 1.072073 -0.061433 6.335495 13 6 0 1.036983 -0.039862 7.742814 14 6 0 2.048159 0.526650 8.534945 15 6 0 1.937302 0.525003 9.924362 16 6 0 0.826666 -0.033664 10.568530 17 6 0 -0.189038 -0.577276 9.767115 18 6 0 -0.095384 -0.572222 8.380024 19 1 0 -0.889957 -0.989146 7.767990 20 1 0 -1.072067 -1.002933 10.238931 21 6 0 0.723187 -0.058524 12.075298 22 1 0 -0.287361 0.197425 12.413577 23 1 0 0.952472 -1.055867 12.474563 24 1 0 1.422098 0.646510 12.536673 25 1 0 2.725730 0.980852 10.519292 26 1 0 2.902343 1.004458 8.063312 27 1 0 3.133887 -0.339530 6.230205 28 1 0 4.406796 -0.453589 4.235573 29 1 0 4.589730 -0.406341 1.754896 30 1 0 2.567741 -0.088138 0.373777 31 1 0 -0.936857 0.401523 -0.368589 32 1 0 0.713006 1.084080 -0.412126 33 1 0 0.475081 -0.689097 -0.454317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416378 0.000000 3 C 2.380858 1.362362 0.000000 4 C 2.833171 2.446663 1.391241 0.000000 5 C 4.239675 3.714457 2.433994 1.407163 0.000000 6 C 5.046750 4.169598 2.810123 2.413534 1.380333 7 C 4.825447 3.649242 2.446284 2.800997 2.426220 8 C 3.651031 2.345466 1.419793 2.430970 2.817029 9 O 4.038176 2.622297 2.365167 3.635026 4.155892 10 H 5.025984 3.609767 3.184893 4.317901 4.568556 11 C 6.122234 4.838013 3.782845 4.251257 3.743092 12 N 6.459404 5.073894 4.295239 5.079115 4.831534 13 C 7.846851 6.450410 5.702233 6.451393 6.086169 14 C 8.800504 7.440467 6.560467 7.122216 6.540276 15 C 10.138556 8.761222 7.926819 8.511083 7.909290 16 C 10.639307 9.231057 8.533842 9.262664 8.789740 17 C 9.848053 8.435160 7.875645 8.741993 8.443346 18 C 8.464298 7.053170 6.501019 7.401950 7.185031 19 H 7.969107 6.576464 6.188623 7.208364 7.172144 20 H 10.422685 9.020205 8.574498 9.515946 9.303753 21 C 12.137269 10.726371 10.044019 10.764929 10.256964 22 H 12.461153 11.044957 10.479798 11.306310 10.910747 23 H 12.613880 11.210957 10.491919 11.165733 10.605512 24 H 12.654227 11.254560 10.511395 11.158169 10.570952 25 H 10.907983 9.558373 8.657723 9.134086 8.423878 26 H 8.610272 7.313303 6.321844 6.716081 6.008425 27 H 6.994937 5.780225 4.617673 4.827610 4.020454 28 H 6.115176 5.256218 3.897303 3.405564 2.149057 29 H 4.886219 4.598759 3.409425 2.158710 1.085680 30 H 2.531599 2.726648 2.148763 1.084192 2.154857 31 H 1.091485 2.010441 3.257692 3.899712 5.300937 32 H 1.098750 2.088615 2.714688 2.827982 4.171617 33 H 1.098713 2.088515 2.710016 2.823556 4.165245 6 7 8 9 10 6 C 0.000000 7 C 1.413849 0.000000 8 C 2.447187 1.416008 0.000000 9 O 3.690655 2.419694 1.339573 0.000000 10 H 3.809479 2.405835 1.887461 0.998651 0.000000 11 C 2.473811 1.450417 2.492731 2.887511 2.326967 12 N 3.669825 2.408821 2.877953 2.639093 1.740232 13 C 4.825507 3.708381 4.284859 3.931253 2.955994 14 C 5.203354 4.348215 5.187462 5.046110 4.124385 15 C 6.558149 5.728231 6.538129 6.289203 5.326420 16 C 7.462098 6.485253 7.115252 6.648585 5.650756 17 C 7.189138 6.056977 6.467379 5.825559 4.839629 18 C 5.987969 4.779185 5.100131 4.452250 3.469517 19 H 6.096839 4.802223 4.854961 4.026924 3.126867 20 H 8.090254 6.911967 7.194362 6.429481 5.480771 21 C 8.913962 7.980190 8.625188 8.131693 7.133340 22 H 9.600731 8.564699 9.063939 8.425135 7.437712 23 H 9.253407 8.380569 9.081120 8.638812 7.645106 24 H 9.214559 8.371827 9.104697 8.696709 7.706825 25 H 7.068334 6.391680 7.307135 7.166484 6.234433 26 H 4.679577 4.040022 5.039384 5.137462 4.328540 27 H 2.642655 2.171949 3.453527 3.979608 3.410208 28 H 1.087235 2.159291 3.425050 4.571918 4.512072 29 H 2.147205 3.414921 3.902607 5.241213 5.640009 30 H 3.388402 3.885113 3.416119 4.510693 5.281994 31 H 6.024307 5.646581 4.354692 4.441510 5.437811 32 H 5.107542 5.066109 4.033188 4.571849 5.526039 33 H 5.099816 5.059114 4.026952 4.565322 5.516905 11 12 13 14 15 11 C 0.000000 12 N 1.292653 0.000000 13 C 2.353936 1.407922 0.000000 14 C 2.932329 2.477129 1.403881 0.000000 15 C 4.296845 3.737980 2.426685 1.393833 0.000000 16 C 5.062748 4.240233 2.833538 2.437511 1.400205 17 C 4.731252 3.692223 2.426878 2.782435 2.400222 18 C 3.545479 2.409141 1.404172 2.413772 2.778614 19 H 3.796152 2.600434 2.148226 3.393874 3.864710 20 H 5.651492 4.551985 3.406787 3.870271 3.389667 21 C 6.547898 5.750397 4.343873 3.825189 2.537933 22 H 7.170698 6.233631 4.860681 4.539474 3.354493 23 H 6.945966 6.220238 4.840336 4.384686 3.157937 24 H 6.935241 6.251265 4.858035 4.052178 2.665402 25 H 4.993505 4.617910 3.406252 2.145468 1.087822 26 H 2.746818 2.733379 2.161687 1.086448 2.150509 27 H 1.097989 2.083146 2.602843 2.690892 3.978194 28 H 2.669180 3.960282 4.881347 5.000864 6.278404 29 H 4.619453 5.785737 6.972193 7.300625 8.639615 30 H 5.335275 6.146528 7.526504 8.200768 9.590989 31 H 6.846210 7.013905 8.359768 9.391426 10.687416 32 H 6.409706 6.853577 8.238401 9.063302 10.423744 33 H 6.402442 6.844845 8.241978 9.206489 10.551261 16 17 18 19 20 16 C 0.000000 17 C 1.403365 0.000000 18 C 2.435113 1.390258 0.000000 19 H 3.420930 2.158107 1.086167 0.000000 20 H 2.157152 1.087904 2.143585 2.477680 0.000000 21 C 1.510522 2.535540 3.819554 4.692674 2.736255 22 H 2.167639 2.759273 4.110810 4.832447 2.604939 23 H 2.166492 2.976973 4.254076 5.054782 3.016557 24 H 2.165818 3.429849 4.589748 5.546288 3.771093 25 H 2.153627 3.389602 3.866159 4.952145 4.293863 26 H 3.415003 3.868005 3.401851 4.294556 4.955691 27 H 4.923199 4.858816 3.886394 4.356387 5.848080 28 H 7.286975 7.192701 6.120472 6.389084 8.146166 29 H 9.590604 9.330675 8.116042 8.156221 10.217177 30 H 10.342499 9.801729 8.451424 8.212301 10.554919 31 H 11.086927 10.210278 8.842764 8.254700 10.700946 32 H 11.037983 10.353296 8.983247 8.589648 10.999414 33 H 11.047911 10.243595 8.853512 8.340245 10.809149 21 22 23 24 25 21 C 0.000000 22 H 1.095970 0.000000 23 H 1.098489 1.763986 0.000000 24 H 1.094722 1.771745 1.767058 0.000000 25 H 2.740735 3.644282 3.334029 2.425091 0.000000 26 H 4.687716 5.454385 5.244623 4.725485 2.462435 27 H 6.328945 7.087126 6.653098 6.608634 4.506248 28 H 8.671005 9.451914 8.954108 8.889708 6.660985 29 H 11.026415 11.737037 11.338553 11.286678 9.067162 30 H 11.846047 12.376992 12.246412 12.238801 10.202900 31 H 12.562551 12.800283 13.062928 13.121374 11.502004 32 H 12.539593 12.895175 13.065353 12.975580 11.115647 33 H 12.547925 12.920911 12.942888 13.093758 11.325822 26 27 28 29 30 26 H 0.000000 27 H 2.284775 0.000000 28 H 4.363584 2.368937 0.000000 29 H 6.680849 4.706626 2.487862 0.000000 30 H 7.773974 5.889097 4.292918 2.469248 0.000000 31 H 9.284392 7.788722 7.105220 5.975366 3.615672 32 H 8.754004 7.211649 6.132668 4.684691 2.330618 33 H 9.017191 7.202380 6.124453 4.678773 2.329403 31 32 33 31 H 0.000000 32 H 1.786009 0.000000 33 H 1.786160 1.789565 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555571 -1.523770 -0.235170 2 8 0 4.139875 -1.482776 -0.219365 3 6 0 3.538900 -0.272671 -0.044710 4 6 0 4.201549 0.940268 0.114121 5 6 0 3.483437 2.137726 0.288809 6 6 0 2.103323 2.117892 0.303312 7 6 0 1.400959 0.901498 0.141941 8 6 0 2.119559 -0.306160 -0.031998 9 8 0 1.517820 -1.493127 -0.185213 10 1 0 0.534367 -1.324581 -0.143774 11 6 0 -0.049340 0.907485 0.159448 12 7 0 -0.754462 -0.167775 0.026891 13 6 0 -2.161137 -0.119017 -0.006756 14 6 0 -2.886770 0.937310 -0.579916 15 6 0 -4.280285 0.909379 -0.590203 16 6 0 -4.994204 -0.160716 -0.037220 17 6 0 -4.259378 -1.222125 0.513120 18 6 0 -2.869180 -1.211229 0.519977 19 1 0 -2.309138 -2.040673 0.942038 20 1 0 -4.786565 -2.075330 0.934604 21 6 0 -6.504618 -0.174286 -0.025300 22 1 0 -6.900262 -1.162999 -0.284266 23 1 0 -6.898056 0.078751 0.968610 24 1 0 -6.917500 0.550583 -0.734179 25 1 0 -4.823285 1.731654 -1.051039 26 1 0 -2.361035 1.761712 -1.053555 27 1 0 -0.528979 1.884218 0.306137 28 1 0 1.536855 3.036150 0.437461 29 1 0 4.024336 3.071038 0.411518 30 1 0 5.285287 0.970279 0.104923 31 1 0 5.821831 -2.572492 -0.378788 32 1 0 5.969377 -0.928412 -1.060741 33 1 0 5.982128 -1.167742 0.712703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493441 0.1574655 0.1431923 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.3011689513 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000688 -0.000005 0.000013 Ang= -0.08 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) = -785.818124298 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006175 0.000051833 0.000002879 2 8 -0.000023488 -0.000099464 -0.000003067 3 6 0.000065387 0.000061782 -0.000011954 4 6 -0.000020827 -0.000019977 -0.000000424 5 6 0.000005862 -0.000008641 0.000007543 6 6 -0.000002678 -0.000001210 -0.000014595 7 6 0.000016567 -0.000049525 0.000043709 8 6 -0.000057413 0.000048652 -0.000011693 9 8 0.000042494 -0.000008654 -0.000081527 10 1 -0.000065233 -0.000011106 0.000080758 11 6 0.000044672 0.000056006 -0.000068011 12 7 0.000071289 -0.000007364 0.000069348 13 6 -0.000120468 -0.000012178 -0.000061801 14 6 -0.000013719 0.000091012 0.000072582 15 6 0.000000122 0.000031207 -0.000038755 16 6 -0.000030251 -0.000235737 -0.000031658 17 6 0.000048982 0.000077098 0.000076483 18 6 0.000026293 0.000068543 -0.000044378 19 1 0.000029916 -0.000002619 0.000009054 20 1 0.000050047 -0.000034726 -0.000001572 21 6 0.000023462 -0.000080820 0.000008279 22 1 -0.000026135 0.000069341 0.000022268 23 1 -0.000003325 0.000082911 -0.000049872 24 1 -0.000018348 0.000060667 0.000027248 25 1 0.000005839 -0.000056179 -0.000001326 26 1 -0.000027267 -0.000052098 0.000021320 27 1 -0.000021031 -0.000016996 -0.000017161 28 1 -0.000005658 -0.000002977 -0.000001966 29 1 -0.000002528 0.000008794 -0.000001527 30 1 0.000002771 0.000000161 -0.000000249 31 1 0.000002378 0.000006626 -0.000000757 32 1 0.000009143 -0.000010902 0.000006994 33 1 -0.000013028 -0.000003456 -0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235737 RMS 0.000047853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136035 RMS 0.000033421 Search for a local minimum. Step number 27 out of a maximum of 167 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 19 23 24 25 26 27 DE= -7.58D-07 DEPred=-1.59D-06 R= 4.78D-01 Trust test= 4.78D-01 RLast= 2.51D-01 DXMaxT set to 1.61D-01 ITU= 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 -1 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00490 0.00772 0.01335 0.01506 Eigenvalues --- 0.01730 0.01787 0.01926 0.01957 0.01971 Eigenvalues --- 0.01994 0.02039 0.02052 0.02079 0.02094 Eigenvalues --- 0.02095 0.02105 0.02124 0.02139 0.02146 Eigenvalues --- 0.02162 0.02211 0.02283 0.02329 0.03423 Eigenvalues --- 0.06813 0.07020 0.07098 0.10030 0.10647 Eigenvalues --- 0.15804 0.15901 0.15950 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16170 0.16409 0.16558 0.20596 Eigenvalues --- 0.21917 0.22105 0.22931 0.23433 0.23944 Eigenvalues --- 0.24121 0.24627 0.24942 0.24996 0.25003 Eigenvalues --- 0.25205 0.28407 0.31384 0.32769 0.33524 Eigenvalues --- 0.33731 0.33769 0.33795 0.34043 0.34352 Eigenvalues --- 0.34618 0.34695 0.34760 0.34897 0.35079 Eigenvalues --- 0.35279 0.35482 0.35497 0.36714 0.40196 Eigenvalues --- 0.40502 0.40876 0.41305 0.42832 0.43024 Eigenvalues --- 0.43572 0.43988 0.44694 0.46039 0.46275 Eigenvalues --- 0.47526 0.48148 0.48845 0.51244 0.52375 Eigenvalues --- 0.64040 0.69909 1.22163 Eigenvalue 1 is 4.43D-05 Eigenvector: D61 D60 D62 D64 D63 1 0.41929 0.41587 0.41030 0.40373 0.40031 D65 D55 D59 D53 D58 1 0.39475 -0.02125 0.01940 -0.01935 0.01903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 RFO step: Lambda=-4.30391796D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.32889 1.18687 -0.34920 0.08070 -0.24726 Iteration 1 RMS(Cart)= 0.00884881 RMS(Int)= 0.00013550 Iteration 2 RMS(Cart)= 0.00014036 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 -0.00000 0.00000 -0.00000 -0.00000 2.67656 R2 2.06261 -0.00000 -0.00002 0.00001 -0.00000 2.06260 R3 2.07634 -0.00001 -0.00002 0.00001 -0.00001 2.07633 R4 2.07627 0.00000 -0.00004 0.00004 -0.00000 2.07626 R5 2.57449 0.00001 -0.00000 0.00001 0.00001 2.57450 R6 2.62906 -0.00002 -0.00002 0.00001 -0.00002 2.62905 R7 2.68302 0.00002 -0.00003 0.00004 0.00001 2.68303 R8 2.65915 -0.00002 -0.00004 0.00003 -0.00001 2.65914 R9 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04882 R10 2.60845 -0.00001 0.00001 -0.00001 -0.00001 2.60844 R11 2.05164 -0.00000 -0.00003 0.00002 -0.00001 2.05163 R12 2.67179 0.00001 -0.00003 0.00003 0.00000 2.67179 R13 2.05458 -0.00001 -0.00004 0.00003 -0.00001 2.05457 R14 2.67587 0.00007 -0.00016 0.00017 0.00000 2.67587 R15 2.74089 -0.00001 -0.00007 0.00004 -0.00003 2.74086 R16 2.53143 0.00002 0.00000 -0.00001 -0.00000 2.53142 R17 1.88718 0.00007 -0.00006 0.00010 0.00004 1.88721 R18 2.44276 0.00003 0.00000 -0.00000 0.00000 2.44276 R19 2.07490 -0.00002 -0.00025 0.00020 -0.00005 2.07485 R20 2.66059 0.00001 0.00007 -0.00007 -0.00000 2.66058 R21 2.65295 0.00002 -0.00015 0.00035 0.00020 2.65316 R22 2.65350 -0.00006 -0.00049 0.00019 -0.00030 2.65320 R23 2.63396 -0.00005 -0.00020 -0.00007 -0.00027 2.63369 R24 2.05309 -0.00005 -0.00059 0.00047 -0.00012 2.05297 R25 2.64600 -0.00002 -0.00019 0.00038 0.00019 2.64620 R26 2.05569 -0.00002 -0.00038 0.00035 -0.00003 2.05565 R27 2.65198 -0.00011 -0.00069 0.00030 -0.00039 2.65159 R28 2.85447 0.00001 -0.00011 0.00013 0.00002 2.85449 R29 2.62721 0.00005 0.00019 0.00008 0.00027 2.62747 R30 2.05584 -0.00003 -0.00026 0.00017 -0.00009 2.05575 R31 2.05256 -0.00003 -0.00028 0.00022 -0.00006 2.05250 R32 2.07108 0.00005 -0.00001 -0.00012 -0.00012 2.07096 R33 2.07584 -0.00009 -0.00014 0.00002 -0.00011 2.07573 R34 2.06872 0.00004 0.00002 0.00018 0.00020 2.06893 A1 1.84741 0.00000 0.00003 -0.00002 0.00001 1.84742 A2 1.94888 -0.00001 -0.00006 0.00004 -0.00003 1.94885 A3 1.94877 0.00001 0.00006 -0.00003 0.00003 1.94880 A4 1.90698 0.00000 -0.00007 0.00008 0.00000 1.90698 A5 1.90726 -0.00001 0.00006 -0.00007 -0.00001 1.90725 A6 1.90331 -0.00000 -0.00001 0.00000 -0.00000 1.90331 A7 2.05788 -0.00000 0.00000 0.00000 0.00001 2.05789 A8 2.18821 -0.00001 -0.00002 0.00002 -0.00001 2.18821 A9 2.00555 -0.00003 0.00004 -0.00006 -0.00003 2.00552 A10 2.08943 0.00004 -0.00001 0.00005 0.00003 2.08946 A11 2.10949 -0.00000 -0.00003 0.00002 -0.00001 2.10948 A12 2.09355 0.00000 0.00001 0.00000 0.00001 2.09356 A13 2.08015 -0.00000 0.00002 -0.00002 0.00000 2.08015 A14 2.09361 -0.00000 0.00001 -0.00002 -0.00001 2.09360 A15 2.08441 -0.00000 -0.00002 0.00001 -0.00000 2.08440 A16 2.10517 0.00000 0.00001 0.00000 0.00001 2.10518 A17 2.10349 0.00003 -0.00000 0.00003 0.00003 2.10352 A18 2.10609 -0.00001 0.00002 -0.00002 -0.00001 2.10608 A19 2.07360 -0.00002 -0.00001 -0.00001 -0.00002 2.07358 A20 2.08940 -0.00002 -0.00002 0.00001 -0.00001 2.08939 A21 2.08496 -0.00007 0.00017 -0.00018 -0.00002 2.08494 A22 2.10883 0.00009 -0.00015 0.00018 0.00003 2.10885 A23 2.08094 -0.00004 0.00006 -0.00008 -0.00003 2.08092 A24 2.05888 -0.00006 0.00013 -0.00013 -0.00000 2.05888 A25 2.14336 0.00010 -0.00019 0.00022 0.00003 2.14339 A26 1.86301 0.00014 0.00006 0.00012 0.00018 1.86319 A27 2.14215 0.00005 -0.00013 0.00012 -0.00001 2.14213 A28 2.02872 -0.00003 -0.00007 0.00000 -0.00007 2.02865 A29 2.11224 -0.00002 0.00021 -0.00013 0.00008 2.11232 A30 2.11606 0.00012 0.00067 -0.00040 0.00027 2.11633 A31 2.15584 0.00002 0.00032 -0.00025 0.00007 2.15591 A32 2.05770 0.00004 0.00007 -0.00001 0.00007 2.05777 A33 2.06893 -0.00006 -0.00038 0.00026 -0.00013 2.06880 A34 2.09982 0.00003 0.00017 -0.00008 0.00009 2.09991 A35 2.09303 -0.00002 -0.00024 0.00018 -0.00007 2.09296 A36 2.08953 -0.00001 0.00011 -0.00012 -0.00001 2.08952 A37 2.12017 0.00002 0.00013 -0.00012 0.00001 2.12018 A38 2.07948 0.00000 0.00021 -0.00018 0.00002 2.07950 A39 2.08344 -0.00002 -0.00033 0.00030 -0.00003 2.08341 A40 2.05547 -0.00002 -0.00022 0.00015 -0.00007 2.05540 A41 2.11743 -0.00005 -0.00011 -0.00037 -0.00049 2.11694 A42 2.11028 0.00007 0.00034 0.00022 0.00056 2.11084 A43 2.11718 0.00002 0.00009 -0.00003 0.00006 2.11724 A44 2.08444 -0.00002 -0.00016 0.00008 -0.00008 2.08437 A45 2.08152 0.00000 0.00006 -0.00005 0.00001 2.08153 A46 2.10420 0.00002 0.00022 -0.00018 0.00004 2.10424 A47 2.07117 -0.00002 -0.00015 0.00015 -0.00001 2.07117 A48 2.10775 -0.00000 -0.00007 0.00003 -0.00004 2.10771 A49 1.94681 0.00000 0.00035 -0.00048 -0.00014 1.94667 A50 1.94250 -0.00001 -0.00038 0.00049 0.00011 1.94262 A51 1.94558 0.00001 -0.00001 0.00005 0.00004 1.94562 A52 1.86743 0.00003 0.00046 0.00014 0.00059 1.86803 A53 1.88408 -0.00005 -0.00025 -0.00003 -0.00028 1.88380 A54 1.87369 0.00002 -0.00015 -0.00017 -0.00032 1.87337 D1 3.13599 0.00002 -0.00009 0.00096 0.00087 3.13686 D2 -1.07376 0.00002 -0.00020 0.00106 0.00086 -1.07290 D3 1.06227 0.00002 -0.00021 0.00107 0.00086 1.06313 D4 0.00634 -0.00004 0.00042 -0.00147 -0.00104 0.00530 D5 -3.13593 -0.00004 0.00077 -0.00164 -0.00088 -3.13680 D6 -3.14137 0.00001 0.00021 -0.00011 0.00010 -3.14126 D7 -0.00060 0.00001 0.00017 -0.00009 0.00008 -0.00052 D8 0.00093 0.00000 -0.00014 0.00007 -0.00007 0.00086 D9 -3.14148 -0.00000 -0.00019 0.00009 -0.00010 -3.14158 D10 -3.14014 -0.00000 0.00021 -0.00021 0.00000 -3.14013 D11 0.00297 0.00000 0.00086 -0.00072 0.00014 0.00310 D12 0.00082 0.00000 0.00053 -0.00037 0.00016 0.00098 D13 -3.13926 0.00001 0.00118 -0.00089 0.00029 -3.13897 D14 -0.00062 -0.00000 -0.00012 0.00011 -0.00002 -0.00063 D15 3.14065 0.00000 -0.00004 0.00007 0.00003 3.14068 D16 -3.14139 0.00000 -0.00008 0.00009 0.00001 -3.14138 D17 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D18 -0.00148 -0.00000 -0.00000 0.00002 0.00001 -0.00146 D19 -3.14159 0.00000 0.00024 -0.00016 0.00008 -3.14151 D20 3.14045 -0.00001 -0.00008 0.00005 -0.00003 3.14041 D21 0.00033 -0.00000 0.00016 -0.00013 0.00003 0.00037 D22 0.00322 0.00000 0.00039 -0.00032 0.00008 0.00330 D23 -3.14043 0.00001 0.00093 -0.00062 0.00031 -3.14012 D24 -3.13983 -0.00000 0.00016 -0.00014 0.00002 -3.13981 D25 -0.00029 0.00001 0.00070 -0.00045 0.00025 -0.00004 D26 -0.00286 -0.00000 -0.00065 0.00049 -0.00016 -0.00303 D27 3.13714 -0.00001 -0.00134 0.00103 -0.00030 3.13684 D28 3.14081 -0.00001 -0.00120 0.00080 -0.00040 3.14041 D29 -0.00237 -0.00002 -0.00188 0.00134 -0.00054 -0.00291 D30 -3.13328 -0.00001 -0.00042 0.00048 0.00005 -3.13323 D31 -0.00514 -0.00002 0.00009 -0.00025 -0.00016 -0.00530 D32 0.00623 0.00000 0.00012 0.00017 0.00029 0.00652 D33 3.13437 -0.00001 0.00064 -0.00056 0.00008 3.13445 D34 3.13465 -0.00002 -0.00139 0.00108 -0.00030 3.13435 D35 -0.00537 -0.00001 -0.00071 0.00054 -0.00017 -0.00554 D36 -3.09525 -0.00002 -0.00097 0.00056 -0.00041 -3.09566 D37 0.06043 -0.00000 -0.00150 0.00132 -0.00019 0.06024 D38 0.59952 -0.00001 0.00070 -0.00142 -0.00072 0.59879 D39 -2.58341 0.00001 0.00104 -0.00142 -0.00038 -2.58379 D40 3.12839 0.00002 0.00043 -0.00027 0.00017 3.12856 D41 0.02996 -0.00001 -0.00057 0.00027 -0.00030 0.02965 D42 0.02839 -0.00000 0.00008 -0.00026 -0.00018 0.02821 D43 -3.07005 -0.00003 -0.00093 0.00028 -0.00065 -3.07070 D44 -3.13981 -0.00001 -0.00029 0.00016 -0.00013 -3.13995 D45 0.01351 -0.00000 -0.00016 0.00021 0.00005 0.01355 D46 -0.03745 0.00001 0.00006 0.00014 0.00020 -0.03725 D47 3.11587 0.00002 0.00018 0.00019 0.00038 3.11625 D48 -0.00115 -0.00001 -0.00027 0.00020 -0.00007 -0.00122 D49 -3.12758 -0.00001 -0.00060 0.00037 -0.00023 -3.12782 D50 3.09738 0.00001 0.00072 -0.00032 0.00040 3.09777 D51 -0.02906 0.00001 0.00039 -0.00016 0.00023 -0.02883 D52 -0.01716 0.00002 0.00032 -0.00002 0.00030 -0.01686 D53 3.11974 0.00007 0.00158 -0.00020 0.00138 3.12112 D54 3.10925 0.00002 0.00065 -0.00019 0.00046 3.10971 D55 -0.03704 0.00007 0.00192 -0.00037 0.00155 -0.03549 D56 0.00801 -0.00002 -0.00018 -0.00010 -0.00028 0.00773 D57 -3.12334 -0.00002 -0.00025 -0.00022 -0.00047 -3.12381 D58 -3.12890 -0.00006 -0.00144 0.00008 -0.00136 -3.13026 D59 0.02293 -0.00007 -0.00151 -0.00004 -0.00155 0.02138 D60 2.40632 -0.00005 0.03307 -0.00005 0.03302 2.43933 D61 -1.79261 -0.00002 0.03362 0.00013 0.03375 -1.75886 D62 0.29876 0.00000 0.03316 0.00028 0.03344 0.33221 D63 -0.74012 -0.00000 0.03437 -0.00024 0.03414 -0.70598 D64 1.34414 0.00003 0.03493 -0.00005 0.03487 1.37901 D65 -2.84767 0.00005 0.03447 0.00010 0.03456 -2.81311 D66 0.01949 0.00001 0.00000 0.00003 0.00004 0.01953 D67 -3.13408 -0.00001 -0.00012 -0.00002 -0.00014 -3.13422 D68 -3.13232 0.00001 0.00007 0.00016 0.00023 -3.13209 D69 -0.00271 -0.00000 -0.00006 0.00011 0.00005 -0.00266 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.059520 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-1.032522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094299 0.257751 -0.041452 2 8 0 0.050878 0.228508 1.373957 3 6 0 1.222978 0.047108 2.044269 4 6 0 2.473019 -0.107680 1.453534 5 6 0 3.625500 -0.290218 2.240018 6 6 0 3.523614 -0.316579 3.616330 7 6 0 2.267761 -0.159583 4.246532 8 6 0 1.105100 0.022115 3.458946 9 8 0 -0.115470 0.171444 3.990321 10 1 0 -0.005978 0.121016 4.981690 11 6 0 2.187590 -0.189208 5.694411 12 7 0 1.072430 -0.061280 6.335507 13 6 0 1.037125 -0.039884 7.742822 14 6 0 2.049159 0.524773 8.535372 15 6 0 1.938179 0.522920 9.924633 16 6 0 0.826460 -0.034085 10.568595 17 6 0 -0.189729 -0.575973 9.766986 18 6 0 -0.095919 -0.570703 8.379764 19 1 0 -0.890953 -0.986477 7.767601 20 1 0 -1.073274 -1.000653 10.238603 21 6 0 0.722651 -0.057265 12.075377 22 1 0 -0.295785 0.167470 12.411963 23 1 0 0.983969 -1.045168 12.478249 24 1 0 1.398125 0.671556 12.534949 25 1 0 2.727374 0.977110 10.519783 26 1 0 2.904338 1.000916 8.064003 27 1 0 3.133996 -0.341250 6.229870 28 1 0 4.406451 -0.456813 4.235201 29 1 0 4.589215 -0.409525 1.754516 30 1 0 2.567422 -0.089198 0.373618 31 1 0 -0.936528 0.405706 -0.368315 32 1 0 0.714221 1.086156 -0.411157 33 1 0 0.473985 -0.686660 -0.455089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416377 0.000000 3 C 2.380864 1.362366 0.000000 4 C 2.833166 2.446656 1.391233 0.000000 5 C 4.239664 3.714439 2.433972 1.407156 0.000000 6 C 5.046724 4.169562 2.810084 2.413519 1.380329 7 C 4.825444 3.649229 2.446274 2.801011 2.426236 8 C 3.651031 2.345455 1.419800 2.430993 2.817046 9 O 4.038149 2.622268 2.365169 3.635035 4.155905 10 H 5.026003 3.609782 3.185002 4.318057 4.568754 11 C 6.122234 4.838010 3.782837 4.251253 3.743076 12 N 6.459421 5.073906 4.295246 5.079120 4.831522 13 C 7.846810 6.450361 5.702247 6.451475 6.086312 14 C 8.800834 7.440884 6.560881 7.122645 6.540683 15 C 10.138691 8.761429 7.927046 8.511359 7.909586 16 C 10.639282 9.231026 8.533930 9.262878 8.790075 17 C 9.847904 8.434928 7.875552 8.742025 8.443510 18 C 8.464006 7.052774 6.500745 7.401790 7.184992 19 H 7.968697 6.575859 6.188177 7.208054 7.171980 20 H 10.422396 9.019784 8.574246 9.515831 9.303792 21 C 12.137199 10.726292 10.044121 10.765217 10.257441 22 H 12.459849 11.043616 10.479036 11.306155 10.911205 23 H 12.618717 11.215980 10.493719 11.164250 10.600424 24 H 12.650575 11.250738 10.510708 11.160661 10.576947 25 H 10.908265 9.558775 8.658086 9.134459 8.424207 26 H 8.610866 7.314066 6.322493 6.716645 6.008819 27 H 6.994858 5.780150 4.617583 4.827508 4.020336 28 H 6.115146 5.256177 3.897258 3.405543 2.149045 29 H 4.886208 4.598741 3.409402 2.158700 1.085677 30 H 2.531599 2.726648 2.148763 1.084191 2.154852 31 H 1.091483 2.010443 3.257702 3.899707 5.300925 32 H 1.098745 2.088592 2.714327 2.827665 4.171173 33 H 1.098712 2.088531 2.710387 2.823863 4.165671 6 7 8 9 10 6 C 0.000000 7 C 1.413850 0.000000 8 C 2.447180 1.416010 0.000000 9 O 3.690660 2.419713 1.339571 0.000000 10 H 3.809688 2.406051 1.887598 0.998671 0.000000 11 C 2.473784 1.450399 2.492738 2.887572 2.327219 12 N 3.669797 2.408795 2.877955 2.639159 1.740406 13 C 4.825673 3.708481 4.284864 3.931208 2.955977 14 C 5.203736 4.348595 5.187871 5.046578 4.124956 15 C 6.558434 5.728461 6.538344 6.289441 5.326721 16 C 7.462468 6.485489 7.115329 6.648546 5.650709 17 C 7.189351 6.057065 6.467276 5.825289 4.839278 18 C 5.987981 4.779080 5.099837 4.451783 3.468929 19 H 6.096739 4.801995 4.854482 4.026164 3.125863 20 H 8.090355 6.911933 7.194103 6.429014 5.480182 21 C 8.914490 7.980517 8.625280 8.131598 7.133238 22 H 9.601316 8.564636 9.063118 8.423572 7.436067 23 H 9.247392 8.378158 9.083039 8.644873 7.651037 24 H 9.221490 8.375256 9.103926 8.692051 7.702358 25 H 7.068614 6.391948 7.307476 7.166919 6.234949 26 H 4.679860 4.040430 5.040025 5.138302 4.329528 27 H 2.642538 2.171865 3.453472 3.979631 3.410437 28 H 1.087230 2.159275 3.425034 4.571919 4.512279 29 H 2.147207 3.414933 3.902621 5.241223 5.640207 30 H 3.388389 3.885127 3.416141 4.510696 5.282131 31 H 6.024281 5.646577 4.354689 4.441478 5.437787 32 H 5.106956 5.065513 4.032699 4.571443 5.525665 33 H 5.100358 5.059712 4.027448 4.565684 5.517361 11 12 13 14 15 11 C 0.000000 12 N 1.292653 0.000000 13 C 2.354114 1.407921 0.000000 14 C 2.932574 2.477270 1.403989 0.000000 15 C 4.296989 3.738000 2.426715 1.393688 0.000000 16 C 5.063044 4.240316 2.833621 2.437481 1.400307 17 C 4.731501 3.692289 2.426891 2.782289 2.400086 18 C 3.545571 2.409054 1.404013 2.413637 2.778522 19 H 3.796206 2.600337 2.148054 3.393760 3.864590 20 H 5.651669 4.551991 3.406726 3.870079 3.389499 21 C 6.548297 5.750520 4.343988 3.824922 2.537681 22 H 7.170765 6.232789 4.860095 4.544710 3.362105 23 H 6.942754 6.221667 4.841249 4.375571 3.144896 24 H 6.939534 6.251097 4.858081 4.054875 2.669738 25 H 4.993584 4.617929 3.406278 2.145338 1.087805 26 H 2.746833 2.733468 2.161690 1.086384 2.150323 27 H 1.097961 2.083170 2.603211 2.691134 3.978447 28 H 2.669129 3.960231 4.881556 5.001180 6.278684 29 H 4.619428 5.785718 6.972359 7.301014 8.639923 30 H 5.335270 6.146535 7.526579 8.201206 9.591273 31 H 6.846216 7.013930 8.359689 9.391706 10.687491 32 H 6.409003 6.852911 8.237694 9.062979 10.423237 33 H 6.403144 6.845541 8.242645 9.207450 10.552042 16 17 18 19 20 16 C 0.000000 17 C 1.403161 0.000000 18 C 2.435102 1.390400 0.000000 19 H 3.420836 2.158186 1.086135 0.000000 20 H 2.156882 1.087855 2.143679 2.477759 0.000000 21 C 1.510532 2.535778 3.819847 4.692983 2.736617 22 H 2.167502 2.749520 4.104080 4.822438 2.586985 23 H 2.166535 2.991431 4.264839 5.070402 3.041422 24 H 2.165936 3.426256 4.587040 5.542252 3.765276 25 H 2.153688 3.389433 3.866056 4.952016 4.293662 26 H 3.414935 3.867813 3.401651 4.294393 4.955458 27 H 4.923779 4.859365 3.886778 4.356735 5.848578 28 H 7.287449 7.193032 6.120597 6.389122 8.146409 29 H 9.591000 9.330900 8.116057 8.156121 10.217287 30 H 10.342704 9.801744 8.451249 8.211970 10.554778 31 H 11.086818 10.210079 8.842448 8.254295 10.700619 32 H 11.037322 10.352506 8.982305 8.588625 10.998513 33 H 11.048607 10.244197 8.853975 8.340599 10.809609 21 22 23 24 25 21 C 0.000000 22 H 1.095905 0.000000 23 H 1.098429 1.764272 0.000000 24 H 1.094829 1.771598 1.766885 0.000000 25 H 2.740204 3.657232 3.311292 2.433343 0.000000 26 H 4.687284 5.462616 5.230664 4.729325 2.462263 27 H 6.329706 7.088050 6.645325 6.617631 4.506303 28 H 8.671700 9.453051 8.944684 8.899947 6.661187 29 H 11.026994 11.737859 11.331385 11.294668 9.067476 30 H 11.846323 12.376815 12.245133 12.241077 10.203296 31 H 12.562353 12.798547 13.070101 13.115468 11.502233 32 H 12.538780 12.895599 13.067214 12.970785 11.115310 33 H 12.548728 12.918324 12.948353 13.093505 11.326682 26 27 28 29 30 26 H 0.000000 27 H 2.284337 0.000000 28 H 4.363604 2.368798 0.000000 29 H 6.681152 4.706498 2.487859 0.000000 30 H 7.774566 5.888992 4.292900 2.469238 0.000000 31 H 9.284962 7.788656 7.105190 5.975354 3.615669 32 H 8.753982 7.210828 6.132044 4.684312 2.330597 33 H 9.018285 7.203031 6.125026 4.679132 2.329420 31 32 33 31 H 0.000000 32 H 1.786006 0.000000 33 H 1.786152 1.789558 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555444 -1.523942 -0.236009 2 8 0 4.139763 -1.482973 -0.218966 3 6 0 3.538905 -0.272765 -0.044585 4 6 0 4.201680 0.940127 0.114011 5 6 0 3.483682 2.137669 0.288545 6 6 0 2.103571 2.117945 0.303105 7 6 0 1.401073 0.901597 0.141966 8 6 0 2.119557 -0.306171 -0.031708 9 8 0 1.517743 -1.493170 -0.184362 10 1 0 0.534257 -1.324772 -0.142625 11 6 0 -0.049211 0.907815 0.159149 12 7 0 -0.754454 -0.167395 0.026837 13 6 0 -2.161138 -0.118884 -0.006694 14 6 0 -2.887149 0.937664 -0.579235 15 6 0 -4.280518 0.909595 -0.589283 16 6 0 -4.994288 -0.160949 -0.036717 17 6 0 -4.259287 -1.222219 0.513137 18 6 0 -2.868947 -1.211174 0.519768 19 1 0 -2.308800 -2.040598 0.941646 20 1 0 -4.786304 -2.075460 0.934637 21 6 0 -6.504722 -0.174830 -0.026464 22 1 0 -6.899415 -1.171768 -0.253046 23 1 0 -6.899771 0.111540 0.957646 24 1 0 -6.916990 0.525677 -0.759933 25 1 0 -4.823702 1.732117 -1.049422 26 1 0 -2.361628 1.762523 -1.052169 27 1 0 -0.528648 1.884656 0.305574 28 1 0 1.537188 3.036277 0.437067 29 1 0 4.024669 3.070954 0.411048 30 1 0 5.285419 0.970040 0.104773 31 1 0 5.821601 -2.572629 -0.380064 32 1 0 5.968496 -0.928416 -1.061828 33 1 0 5.982846 -1.168094 0.711550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493144 0.1574638 0.1431874 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2985686716 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 -0.000003 0.000003 Ang= 0.03 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) = -785.818125181 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006507 0.000050920 0.000004442 2 8 -0.000022021 -0.000089318 -0.000003994 3 6 0.000046289 0.000049618 -0.000009792 4 6 -0.000018306 -0.000014309 -0.000001707 5 6 0.000006271 -0.000008927 0.000008755 6 6 0.000000489 0.000006146 -0.000011927 7 6 0.000014758 -0.000027049 0.000030563 8 6 -0.000053858 0.000028674 0.000000144 9 8 0.000024978 -0.000007130 -0.000073386 10 1 -0.000028630 0.000008215 0.000055722 11 6 0.000022038 0.000033756 -0.000046527 12 7 0.000034782 -0.000009017 0.000062273 13 6 -0.000076678 -0.000019370 -0.000059025 14 6 0.000012312 0.000025889 0.000067906 15 6 0.000023225 0.000022763 -0.000042742 16 6 -0.000085073 -0.000079992 -0.000011583 17 6 0.000033951 0.000034974 0.000045001 18 6 0.000025568 0.000017132 -0.000026553 19 1 0.000003793 -0.000000731 0.000002354 20 1 0.000011785 -0.000010640 -0.000000042 21 6 0.000019117 -0.000018785 0.000007986 22 1 -0.000001273 0.000019310 -0.000005486 23 1 0.000002139 0.000018022 -0.000000849 24 1 -0.000000985 0.000010782 0.000008576 25 1 0.000006873 -0.000010198 0.000002385 26 1 -0.000000522 -0.000011263 0.000002595 27 1 -0.000005720 -0.000013760 -0.000002233 28 1 -0.000001751 -0.000002604 -0.000000082 29 1 -0.000000396 0.000006539 -0.000001214 30 1 0.000001462 0.000000179 -0.000000286 31 1 0.000000647 0.000004367 -0.000000486 32 1 0.000009453 -0.000008724 0.000004617 33 1 -0.000011225 -0.000005468 -0.000005406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089318 RMS 0.000028814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076069 RMS 0.000019023 Search for a local minimum. Step number 28 out of a maximum of 167 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 19 23 24 25 26 27 28 DE= -8.84D-07 DEPred=-1.03D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 2.7128D-01 2.4995D-01 Trust test= 8.56D-01 RLast= 8.33D-02 DXMaxT set to 2.50D-01 ITU= 1 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 0 ITU= -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00664 0.00792 0.01267 0.01578 Eigenvalues --- 0.01744 0.01824 0.01927 0.01961 0.01971 Eigenvalues --- 0.02011 0.02016 0.02050 0.02083 0.02093 Eigenvalues --- 0.02098 0.02114 0.02117 0.02138 0.02143 Eigenvalues --- 0.02173 0.02196 0.02281 0.02476 0.03416 Eigenvalues --- 0.06795 0.06998 0.07092 0.10030 0.10646 Eigenvalues --- 0.15846 0.15909 0.15916 0.15990 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16194 0.16420 0.16867 0.20432 Eigenvalues --- 0.21956 0.22093 0.22850 0.23372 0.23566 Eigenvalues --- 0.24113 0.24559 0.24929 0.24988 0.24997 Eigenvalues --- 0.25171 0.28658 0.31388 0.32588 0.33679 Eigenvalues --- 0.33769 0.33795 0.33845 0.34124 0.34491 Eigenvalues --- 0.34618 0.34674 0.34775 0.34897 0.35079 Eigenvalues --- 0.35280 0.35492 0.35559 0.36645 0.39718 Eigenvalues --- 0.40437 0.40845 0.41327 0.42818 0.43023 Eigenvalues --- 0.43258 0.43911 0.44651 0.46104 0.46626 Eigenvalues --- 0.47751 0.48145 0.48839 0.52148 0.52470 Eigenvalues --- 0.63361 0.69982 1.19109 Eigenvalue 1 is 5.73D-05 Eigenvector: D61 D60 D62 D64 D63 1 -0.41758 -0.41348 -0.40946 -0.40626 -0.40216 D65 D55 D59 D53 D58 1 -0.39814 0.01545 -0.01419 0.01417 -0.01395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 RFO step: Lambda=-7.97562033D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.50029 -0.69166 -0.72005 -0.01516 -0.09141 RFO-DIIS coefs: 0.01800 Iteration 1 RMS(Cart)= 0.00885980 RMS(Int)= 0.00013236 Iteration 2 RMS(Cart)= 0.00013719 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67656 -0.00000 0.00000 -0.00000 -0.00000 2.67656 R2 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R3 2.07633 -0.00000 -0.00003 0.00001 -0.00003 2.07630 R4 2.07626 0.00000 0.00002 -0.00000 0.00002 2.07629 R5 2.57450 0.00001 -0.00000 0.00002 0.00002 2.57452 R6 2.62905 -0.00002 -0.00000 -0.00002 -0.00002 2.62903 R7 2.68303 0.00002 -0.00000 0.00004 0.00004 2.68307 R8 2.65914 -0.00001 -0.00001 -0.00000 -0.00001 2.65913 R9 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04883 R10 2.60844 -0.00001 -0.00001 -0.00000 -0.00001 2.60844 R11 2.05163 -0.00000 -0.00000 -0.00000 -0.00000 2.05163 R12 2.67179 0.00001 0.00001 0.00001 0.00001 2.67180 R13 2.05457 -0.00000 -0.00001 0.00000 -0.00001 2.05456 R14 2.67587 0.00006 0.00008 -0.00004 0.00005 2.67592 R15 2.74086 0.00000 -0.00004 -0.00001 -0.00005 2.74081 R16 2.53142 -0.00000 -0.00010 0.00006 -0.00004 2.53138 R17 1.88721 0.00005 0.00029 -0.00018 0.00012 1.88733 R18 2.44276 0.00002 0.00002 -0.00001 0.00001 2.44277 R19 2.07485 -0.00000 -0.00006 0.00005 -0.00002 2.07483 R20 2.66058 -0.00001 -0.00009 0.00004 -0.00004 2.66054 R21 2.65316 0.00004 -0.00039 0.00018 -0.00020 2.65295 R22 2.65320 -0.00002 0.00024 -0.00003 0.00021 2.65342 R23 2.63369 -0.00003 0.00028 -0.00008 0.00020 2.63389 R24 2.05297 -0.00001 -0.00009 0.00005 -0.00004 2.05293 R25 2.64620 0.00003 -0.00044 0.00018 -0.00026 2.64594 R26 2.05565 0.00000 -0.00008 0.00004 -0.00004 2.05561 R27 2.65159 -0.00005 0.00030 -0.00013 0.00017 2.65176 R28 2.85449 0.00001 0.00002 0.00002 0.00004 2.85453 R29 2.62747 0.00004 -0.00029 0.00009 -0.00020 2.62728 R30 2.05575 -0.00001 -0.00002 0.00004 0.00002 2.05576 R31 2.05250 -0.00000 -0.00003 0.00002 -0.00002 2.05248 R32 2.07096 0.00000 0.00030 -0.00005 0.00025 2.07121 R33 2.07573 -0.00002 -0.00028 0.00011 -0.00017 2.07556 R34 2.06893 0.00001 -0.00005 -0.00005 -0.00010 2.06883 A1 1.84742 0.00000 0.00000 0.00000 0.00001 1.84742 A2 1.94885 -0.00001 -0.00003 -0.00003 -0.00006 1.94879 A3 1.94880 0.00001 0.00003 0.00003 0.00006 1.94886 A4 1.90698 0.00001 0.00006 0.00003 0.00009 1.90707 A5 1.90725 -0.00001 -0.00006 -0.00003 -0.00009 1.90716 A6 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A7 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 A8 2.18821 -0.00001 0.00000 -0.00001 -0.00001 2.18820 A9 2.00552 -0.00002 -0.00000 -0.00005 -0.00005 2.00547 A10 2.08946 0.00002 -0.00000 0.00006 0.00006 2.08952 A11 2.10948 -0.00000 0.00000 -0.00002 -0.00002 2.10946 A12 2.09356 0.00000 0.00002 0.00001 0.00002 2.09358 A13 2.08015 -0.00000 -0.00002 0.00002 -0.00000 2.08014 A14 2.09360 -0.00000 0.00002 -0.00004 -0.00002 2.09359 A15 2.08440 -0.00000 -0.00001 0.00001 -0.00000 2.08440 A16 2.10518 0.00000 -0.00001 0.00003 0.00002 2.10520 A17 2.10352 0.00002 -0.00000 0.00005 0.00005 2.10357 A18 2.10608 -0.00001 -0.00002 0.00001 -0.00002 2.10607 A19 2.07358 -0.00001 0.00002 -0.00006 -0.00003 2.07355 A20 2.08939 -0.00002 -0.00002 -0.00000 -0.00002 2.08936 A21 2.08494 -0.00006 -0.00002 -0.00003 -0.00006 2.08489 A22 2.10885 0.00008 0.00005 0.00003 0.00008 2.10893 A23 2.08092 -0.00003 0.00000 -0.00006 -0.00005 2.08086 A24 2.05888 -0.00004 0.00003 -0.00004 -0.00000 2.05887 A25 2.14339 0.00007 -0.00004 0.00009 0.00006 2.14345 A26 1.86319 0.00007 -0.00026 0.00042 0.00016 1.86335 A27 2.14213 0.00005 0.00001 0.00006 0.00007 2.14220 A28 2.02865 -0.00002 0.00001 -0.00005 -0.00004 2.02861 A29 2.11232 -0.00002 -0.00003 -0.00002 -0.00004 2.11228 A30 2.11633 0.00005 0.00022 -0.00004 0.00018 2.11652 A31 2.15591 0.00000 0.00030 -0.00020 0.00011 2.15601 A32 2.05777 0.00002 -0.00024 0.00023 -0.00001 2.05776 A33 2.06880 -0.00003 -0.00004 -0.00005 -0.00009 2.06871 A34 2.09991 0.00001 0.00001 0.00001 0.00002 2.09993 A35 2.09296 -0.00001 0.00017 -0.00010 0.00007 2.09303 A36 2.08952 -0.00001 -0.00015 0.00008 -0.00007 2.08945 A37 2.12018 0.00001 0.00007 -0.00001 0.00006 2.12024 A38 2.07950 -0.00000 -0.00000 -0.00002 -0.00002 2.07948 A39 2.08341 -0.00000 -0.00007 0.00003 -0.00004 2.08337 A40 2.05540 -0.00001 -0.00004 0.00000 -0.00004 2.05536 A41 2.11694 -0.00004 0.00065 -0.00024 0.00041 2.11735 A42 2.11084 0.00004 -0.00060 0.00023 -0.00037 2.11047 A43 2.11724 0.00001 -0.00002 0.00002 -0.00001 2.11724 A44 2.08437 -0.00001 -0.00003 0.00002 -0.00001 2.08436 A45 2.08153 -0.00000 0.00006 -0.00004 0.00002 2.08155 A46 2.10424 0.00001 0.00004 0.00003 0.00007 2.10431 A47 2.07117 -0.00000 -0.00014 0.00004 -0.00010 2.07106 A48 2.10771 -0.00000 0.00009 -0.00006 0.00003 2.10774 A49 1.94667 -0.00001 -0.00002 -0.00006 -0.00008 1.94659 A50 1.94262 0.00001 0.00013 0.00013 0.00025 1.94287 A51 1.94562 0.00000 -0.00011 -0.00005 -0.00016 1.94546 A52 1.86803 0.00001 -0.00009 -0.00009 -0.00018 1.86785 A53 1.88380 -0.00001 -0.00061 0.00021 -0.00040 1.88340 A54 1.87337 -0.00000 0.00071 -0.00014 0.00057 1.87394 D1 3.13686 0.00002 0.00293 0.00050 0.00343 3.14029 D2 -1.07290 0.00002 0.00299 0.00052 0.00351 -1.06939 D3 1.06313 0.00002 0.00299 0.00052 0.00351 1.06664 D4 0.00530 -0.00004 -0.00336 -0.00093 -0.00430 0.00100 D5 -3.13680 -0.00004 -0.00309 -0.00086 -0.00395 -3.14075 D6 -3.14126 0.00000 0.00002 0.00030 0.00032 -3.14095 D7 -0.00052 0.00000 -0.00005 0.00025 0.00020 -0.00032 D8 0.00086 0.00000 -0.00027 0.00022 -0.00005 0.00082 D9 -3.14158 0.00000 -0.00033 0.00017 -0.00016 3.14144 D10 -3.14013 -0.00000 -0.00001 -0.00035 -0.00036 -3.14050 D11 0.00310 -0.00000 -0.00014 -0.00003 -0.00018 0.00293 D12 0.00098 -0.00000 0.00024 -0.00028 -0.00004 0.00094 D13 -3.13897 -0.00000 0.00012 0.00004 0.00015 -3.13882 D14 -0.00063 0.00000 0.00013 -0.00001 0.00012 -0.00052 D15 3.14068 0.00000 0.00005 0.00008 0.00013 3.14081 D16 -3.14138 0.00000 0.00019 0.00004 0.00023 -3.14115 D17 -0.00007 0.00000 0.00011 0.00013 0.00024 0.00017 D18 -0.00146 -0.00000 0.00003 -0.00013 -0.00010 -0.00156 D19 -3.14151 -0.00000 0.00007 -0.00006 0.00001 -3.14150 D20 3.14041 -0.00000 0.00011 -0.00023 -0.00011 3.14030 D21 0.00037 -0.00000 0.00015 -0.00015 0.00000 0.00037 D22 0.00330 -0.00000 -0.00005 0.00007 0.00002 0.00332 D23 -3.14012 0.00000 -0.00015 0.00038 0.00023 -3.13989 D24 -3.13981 -0.00000 -0.00009 -0.00000 -0.00010 -3.13991 D25 -0.00004 0.00000 -0.00019 0.00030 0.00011 0.00007 D26 -0.00303 0.00000 -0.00008 0.00014 0.00005 -0.00297 D27 3.13684 0.00000 0.00005 -0.00019 -0.00015 3.13669 D28 3.14041 -0.00000 0.00001 -0.00017 -0.00016 3.14025 D29 -0.00291 -0.00000 0.00015 -0.00050 -0.00036 -0.00327 D30 -3.13323 0.00000 0.00015 -0.00027 -0.00012 -3.13335 D31 -0.00530 -0.00001 0.00011 -0.00082 -0.00071 -0.00601 D32 0.00652 0.00000 0.00005 0.00004 0.00009 0.00661 D33 3.13445 -0.00001 0.00001 -0.00051 -0.00050 3.13395 D34 3.13435 0.00000 0.00003 -0.00009 -0.00007 3.13428 D35 -0.00554 0.00001 -0.00011 0.00023 0.00013 -0.00541 D36 -3.09566 -0.00001 0.00021 -0.00058 -0.00037 -3.09603 D37 0.06024 0.00000 0.00025 -0.00001 0.00024 0.06048 D38 0.59879 -0.00001 0.00051 -0.00043 0.00007 0.59887 D39 -2.58379 -0.00000 0.00094 -0.00070 0.00024 -2.58355 D40 3.12856 0.00000 0.00024 -0.00025 -0.00002 3.12854 D41 0.02965 -0.00000 -0.00041 -0.00009 -0.00050 0.02916 D42 0.02821 -0.00000 -0.00020 0.00000 -0.00019 0.02801 D43 -3.07070 -0.00001 -0.00084 0.00017 -0.00067 -3.07137 D44 -3.13995 -0.00000 -0.00024 0.00029 0.00005 -3.13989 D45 0.01355 0.00000 0.00018 0.00009 0.00026 0.01382 D46 -0.03725 0.00000 0.00019 0.00004 0.00022 -0.03703 D47 3.11625 0.00000 0.00060 -0.00017 0.00043 3.11668 D48 -0.00122 -0.00000 -0.00016 -0.00002 -0.00017 -0.00139 D49 -3.12782 -0.00000 -0.00039 0.00003 -0.00036 -3.12818 D50 3.09777 0.00000 0.00049 -0.00019 0.00031 3.09808 D51 -0.02883 0.00000 0.00026 -0.00014 0.00012 -0.02871 D52 -0.01686 0.00000 0.00050 -0.00000 0.00050 -0.01636 D53 3.12112 0.00001 0.00238 -0.00049 0.00189 3.12302 D54 3.10971 0.00001 0.00074 -0.00006 0.00069 3.11040 D55 -0.03549 0.00002 0.00262 -0.00054 0.00208 -0.03341 D56 0.00773 -0.00000 -0.00052 0.00004 -0.00047 0.00726 D57 -3.12381 -0.00001 -0.00063 -0.00002 -0.00064 -3.12446 D58 -3.13026 -0.00001 -0.00239 0.00053 -0.00186 -3.13212 D59 0.02138 -0.00002 -0.00250 0.00047 -0.00203 0.01934 D60 2.43933 -0.00002 -0.03496 0.00034 -0.03462 2.40471 D61 -1.75886 -0.00000 -0.03501 0.00027 -0.03474 -1.79359 D62 0.33221 0.00000 -0.03409 0.00015 -0.03395 0.29826 D63 -0.70598 -0.00001 -0.03302 -0.00016 -0.03318 -0.73917 D64 1.37901 0.00001 -0.03307 -0.00023 -0.03330 1.34571 D65 -2.81311 0.00001 -0.03215 -0.00036 -0.03251 -2.84562 D66 0.01953 0.00000 0.00018 -0.00006 0.00012 0.01965 D67 -3.13422 -0.00000 -0.00025 0.00015 -0.00010 -3.13432 D68 -3.13209 0.00000 0.00029 0.00000 0.00029 -3.13181 D69 -0.00266 0.00000 -0.00014 0.00021 0.00007 -0.00259 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.063709 0.001800 NO RMS Displacement 0.008860 0.001200 NO Predicted change in Energy=-4.035303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093882 0.257551 -0.041358 2 8 0 0.050026 0.223784 1.373934 3 6 0 1.222598 0.045068 2.044161 4 6 0 2.472817 -0.107670 1.453301 5 6 0 3.625720 -0.287867 2.239697 6 6 0 3.524014 -0.314076 3.616020 7 6 0 2.267973 -0.159148 4.246374 8 6 0 1.104873 0.020296 3.458874 9 8 0 -0.115924 0.167439 3.990284 10 1 0 -0.006417 0.117491 4.981739 11 6 0 2.188187 -0.188301 5.694258 12 7 0 1.072991 -0.062056 6.335641 13 6 0 1.037770 -0.040560 7.742935 14 6 0 2.048791 0.525760 8.535399 15 6 0 1.937807 0.523845 9.924765 16 6 0 0.827041 -0.034652 10.568782 17 6 0 -0.188156 -0.578667 9.767195 18 6 0 -0.094355 -0.573397 8.380078 19 1 0 -0.888507 -0.990875 7.767946 20 1 0 -1.070801 -1.005150 10.238889 21 6 0 0.721675 -0.055943 12.075505 22 1 0 -0.289337 0.201183 12.411717 23 1 0 0.950642 -1.051993 12.477752 24 1 0 1.419546 0.650809 12.535955 25 1 0 2.726421 0.979064 10.519858 26 1 0 2.903434 1.002871 8.064086 27 1 0 3.134910 -0.339039 6.229509 28 1 0 4.407181 -0.452500 4.234823 29 1 0 4.589601 -0.405484 1.754112 30 1 0 2.567039 -0.089494 0.373365 31 1 0 -0.936929 0.405910 -0.368087 32 1 0 0.713483 1.087468 -0.408159 33 1 0 0.474207 -0.685320 -0.457943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416374 0.000000 3 C 2.380869 1.362376 0.000000 4 C 2.833148 2.446647 1.391220 0.000000 5 C 4.239643 3.714421 2.433943 1.407151 0.000000 6 C 5.046680 4.169513 2.810026 2.413497 1.380324 7 C 4.825448 3.649224 2.446273 2.801047 2.426272 8 C 3.651030 2.345439 1.419819 2.431042 2.817095 9 O 4.038103 2.622213 2.365165 3.635044 4.155930 10 H 5.026050 3.609811 3.185135 4.318237 4.568974 11 C 6.122270 4.838052 3.782860 4.251262 3.743048 12 N 6.459638 5.074120 4.295423 5.079255 4.831581 13 C 7.846974 6.450557 5.702413 6.451616 6.086401 14 C 8.800816 7.441292 6.561236 7.123000 6.540990 15 C 10.138766 8.761875 7.927463 8.511800 7.910006 16 C 10.639454 9.231238 8.534165 9.263147 8.790357 17 C 9.848173 8.434897 7.875565 8.742050 8.443544 18 C 8.464426 7.052829 6.500823 7.401859 7.185038 19 H 7.969246 6.575684 6.188025 7.207863 7.171750 20 H 10.422782 9.019643 8.574159 9.515737 9.303703 21 C 12.137165 10.726275 10.044351 10.765704 10.258186 22 H 12.459097 11.043021 10.478384 11.305386 10.910400 23 H 12.616539 11.213095 10.494633 11.169032 10.609322 24 H 12.653096 11.253828 10.511111 11.158400 10.571719 25 H 10.908260 9.559365 8.658596 9.134975 8.424662 26 H 8.610883 7.314851 6.323140 6.717232 6.009260 27 H 6.994823 5.780129 4.617533 4.827427 4.020213 28 H 6.115099 5.256124 3.897197 3.405515 2.149026 29 H 4.886186 4.598723 3.409375 2.158692 1.085676 30 H 2.531588 2.726653 2.148765 1.084192 2.154844 31 H 1.091483 2.010445 3.257714 3.899691 5.300908 32 H 1.098731 2.088536 2.712872 2.826420 4.169390 33 H 1.098725 2.088582 2.711841 2.825063 4.167405 6 7 8 9 10 6 C 0.000000 7 C 1.413856 0.000000 8 C 2.447191 1.416036 0.000000 9 O 3.690675 2.419753 1.339550 0.000000 10 H 3.809906 2.406271 1.887731 0.998734 0.000000 11 C 2.473728 1.450374 2.492794 2.887734 2.327547 12 N 3.669792 2.408827 2.878122 2.639486 1.740807 13 C 4.825728 3.708558 4.285018 3.931496 2.956266 14 C 5.204027 4.348893 5.188215 5.047024 4.125416 15 C 6.558844 5.728841 6.538737 6.289904 5.327160 16 C 7.462750 6.485725 7.115546 6.648809 5.650916 17 C 7.189379 6.057065 6.467271 5.825340 4.839241 18 C 5.987996 4.779091 5.099889 4.451921 3.468972 19 H 6.096465 4.801729 4.854290 4.026078 3.125621 20 H 8.090260 6.911828 7.194005 6.428983 5.480043 21 C 8.915303 7.981039 8.625484 8.131560 7.133142 22 H 9.600595 8.564024 9.062557 8.423286 7.435834 23 H 9.257271 8.383801 9.083708 8.640700 7.646821 24 H 9.215478 8.372157 9.104393 8.695965 7.706100 25 H 7.069042 6.392363 7.307951 7.167496 6.235501 26 H 4.680252 4.040919 5.040660 5.139099 4.330358 27 H 2.642414 2.171812 3.453489 3.979770 3.410760 28 H 1.087226 2.159259 3.425035 4.571936 4.512495 29 H 2.147215 3.414968 3.902669 5.241247 5.640430 30 H 3.388370 3.885163 3.416189 4.510699 5.282294 31 H 6.024243 5.646586 4.354685 4.441432 5.437801 32 H 5.104648 5.063118 4.030631 4.569537 5.523596 33 H 5.102580 5.062120 4.029528 4.567514 5.519569 11 12 13 14 15 11 C 0.000000 12 N 1.292661 0.000000 13 C 2.354222 1.407898 0.000000 14 C 2.932813 2.477225 1.403881 0.000000 15 C 4.297328 3.738047 2.426727 1.393793 0.000000 16 C 5.063329 4.240368 2.833700 2.437495 1.400170 17 C 4.731617 3.692281 2.426949 2.782268 2.400016 18 C 3.545691 2.409126 1.404127 2.413575 2.778431 19 H 3.796096 2.600322 2.148084 3.393653 3.864491 20 H 5.651718 4.551990 3.406801 3.870068 3.389428 21 C 6.548930 5.750608 4.344113 3.825175 2.537876 22 H 7.170361 6.232490 4.859751 4.538506 3.353984 23 H 6.949336 6.222578 4.842425 4.386045 3.158402 24 H 6.935685 6.250774 4.857653 4.051671 2.665151 25 H 4.993882 4.617947 3.406242 2.145402 1.087784 26 H 2.747099 2.733517 2.161618 1.086363 2.150355 27 H 1.097953 2.083145 2.603372 2.691590 3.979013 28 H 2.669023 3.960139 4.881544 5.001394 6.279052 29 H 4.619384 5.785750 6.972422 7.301286 8.640326 30 H 5.335279 6.146680 7.526727 8.201580 9.591734 31 H 6.846274 7.014181 8.359871 9.391536 10.687414 32 H 6.406391 6.850511 8.235165 9.060121 10.420459 33 H 6.405805 6.848342 8.245467 9.210116 10.554849 16 17 18 19 20 16 C 0.000000 17 C 1.403253 0.000000 18 C 2.435085 1.390294 0.000000 19 H 3.420840 2.158102 1.086127 0.000000 20 H 2.156966 1.087863 2.143604 2.477700 0.000000 21 C 1.510553 2.535612 3.819665 4.692744 2.736261 22 H 2.167563 2.758967 4.110000 4.831626 2.605208 23 H 2.166663 2.977922 4.255820 5.056528 3.016775 24 H 2.165800 3.429628 4.589323 5.545822 3.771013 25 H 2.153522 3.389364 3.865950 4.951907 4.293593 26 H 3.414874 3.867787 3.401648 4.294361 4.955448 27 H 4.924246 4.859569 3.886904 4.356554 5.848661 28 H 7.287731 7.193064 6.120586 6.388827 8.146319 29 H 9.591286 9.330940 8.116099 8.155890 10.217201 30 H 10.342975 9.801757 8.451310 8.211767 10.554662 31 H 11.086965 10.210484 8.843041 8.255203 10.701260 32 H 11.034731 10.350207 8.980211 8.586884 10.996470 33 H 11.051540 10.247124 8.856998 8.343597 10.812565 21 22 23 24 25 21 C 0.000000 22 H 1.096038 0.000000 23 H 1.098337 1.764188 0.000000 24 H 1.094777 1.771406 1.767143 0.000000 25 H 2.740489 3.644039 3.333456 2.424937 0.000000 26 H 4.687498 5.453291 5.245600 4.724774 2.462259 27 H 6.330838 7.087807 6.657317 6.610109 4.506813 28 H 8.672744 9.452310 8.958400 8.891121 6.661531 29 H 11.027882 11.736977 11.342683 11.287743 9.067895 30 H 11.846796 12.375997 12.249708 12.239011 10.203850 31 H 12.562136 12.797839 13.065374 13.119728 11.502000 32 H 12.535921 12.889545 13.064465 12.970709 11.112391 33 H 12.551680 12.922734 12.949659 13.096576 11.329377 26 27 28 29 30 26 H 0.000000 27 H 2.284727 0.000000 28 H 4.363784 2.368611 0.000000 29 H 6.681496 4.706349 2.487854 0.000000 30 H 7.775193 5.888903 4.292873 2.469225 0.000000 31 H 9.284735 7.788652 7.105150 5.975334 3.615656 32 H 8.751113 7.208112 6.129616 4.682800 2.330598 33 H 9.020871 7.205642 6.127360 4.680595 2.329383 31 32 33 31 H 0.000000 32 H 1.786054 0.000000 33 H 1.786102 1.789555 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555358 -1.523877 -0.239008 2 8 0 4.139729 -1.483424 -0.217270 3 6 0 3.538977 -0.273026 -0.043777 4 6 0 4.201873 0.939831 0.114472 5 6 0 3.483980 2.137509 0.288452 6 6 0 2.103871 2.117895 0.302940 7 6 0 1.401224 0.901578 0.142163 8 6 0 2.119606 -0.306345 -0.031058 9 8 0 1.517756 -1.493368 -0.183196 10 1 0 0.534187 -1.325046 -0.141618 11 6 0 -0.049038 0.908103 0.158997 12 7 0 -0.754555 -0.166958 0.026866 13 6 0 -2.161217 -0.118368 -0.006585 14 6 0 -2.887269 0.937965 -0.579204 15 6 0 -4.280744 0.909862 -0.589124 16 6 0 -4.994444 -0.160550 -0.036558 17 6 0 -4.259344 -1.221596 0.513831 18 6 0 -2.869109 -1.210512 0.520371 19 1 0 -2.308891 -2.039642 0.942709 20 1 0 -4.786335 -2.074560 0.935942 21 6 0 -6.504893 -0.176058 -0.028096 22 1 0 -6.898480 -1.165296 -0.288472 23 1 0 -6.901248 0.076546 0.964596 24 1 0 -6.916976 0.547905 -0.738450 25 1 0 -4.823963 1.732446 -1.049060 26 1 0 -2.361895 1.762994 -1.051955 27 1 0 -0.528260 1.885019 0.305568 28 1 0 1.537569 3.036337 0.436462 29 1 0 4.025049 3.070795 0.410572 30 1 0 5.285618 0.969613 0.105498 31 1 0 5.821412 -2.572321 -0.385002 32 1 0 5.965419 -0.927291 -1.065534 33 1 0 5.985814 -1.168920 0.707517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492754 0.1574544 0.1431808 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2839582170 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000232 -0.000004 0.000007 Ang= -0.03 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) = -785.818125751 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003346 0.000024471 0.000003469 2 8 -0.000012324 -0.000040304 -0.000004163 3 6 0.000012786 0.000020081 -0.000001066 4 6 -0.000010376 -0.000004426 -0.000001383 5 6 0.000004242 -0.000008135 0.000008758 6 6 0.000004991 0.000014464 -0.000005761 7 6 0.000004215 0.000004732 0.000003097 8 6 -0.000011729 -0.000002381 0.000002966 9 8 0.000004468 -0.000001762 -0.000001607 10 1 -0.000002794 0.000017135 -0.000006069 11 6 -0.000001378 -0.000020910 -0.000005531 12 7 0.000008682 -0.000013930 0.000020112 13 6 -0.000060819 -0.000007319 -0.000031353 14 6 0.000021413 0.000012445 0.000060723 15 6 0.000033004 0.000020537 -0.000041384 16 6 -0.000068188 -0.000059610 -0.000001988 17 6 0.000023009 0.000019551 0.000033345 18 6 0.000020332 0.000015375 -0.000034916 19 1 -0.000005439 -0.000005360 0.000001081 20 1 -0.000000527 -0.000007574 -0.000004106 21 6 0.000014217 0.000005507 0.000001890 22 1 -0.000000928 0.000003874 -0.000000917 23 1 -0.000000159 0.000005840 0.000000101 24 1 0.000002311 0.000005575 0.000002869 25 1 0.000008098 -0.000001934 0.000004869 26 1 0.000006586 0.000001878 -0.000007874 27 1 0.000003980 0.000005922 0.000003927 28 1 0.000000639 -0.000002995 0.000001411 29 1 0.000000005 0.000001557 0.000000601 30 1 -0.000000859 0.000001330 0.000000311 31 1 -0.000000202 0.000001954 -0.000000240 32 1 0.000004287 -0.000003000 0.000000451 33 1 -0.000004889 -0.000002584 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068188 RMS 0.000017531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040738 RMS 0.000009077 Search for a local minimum. Step number 29 out of a maximum of 167 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 19 23 24 25 26 27 28 29 DE= -5.69D-07 DEPred=-4.04D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.32D-02 DXMaxT set to 2.50D-01 ITU= 0 1 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 0 ITU= 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00563 0.00757 0.01228 0.01569 Eigenvalues --- 0.01740 0.01781 0.01934 0.01965 0.01976 Eigenvalues --- 0.02011 0.02035 0.02074 0.02084 0.02093 Eigenvalues --- 0.02098 0.02113 0.02136 0.02139 0.02145 Eigenvalues --- 0.02165 0.02187 0.02276 0.02579 0.03453 Eigenvalues --- 0.06762 0.07086 0.07132 0.10030 0.10645 Eigenvalues --- 0.15834 0.15903 0.15966 0.15989 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16213 0.16423 0.16825 0.20592 Eigenvalues --- 0.21968 0.22087 0.22657 0.23196 0.23475 Eigenvalues --- 0.24094 0.24687 0.24949 0.24995 0.25001 Eigenvalues --- 0.25196 0.30196 0.31382 0.32590 0.33677 Eigenvalues --- 0.33769 0.33795 0.33904 0.34179 0.34555 Eigenvalues --- 0.34618 0.34684 0.34852 0.34901 0.35079 Eigenvalues --- 0.35281 0.35493 0.35577 0.36621 0.39466 Eigenvalues --- 0.40433 0.40866 0.41433 0.42799 0.43022 Eigenvalues --- 0.43145 0.43897 0.44634 0.46122 0.46942 Eigenvalues --- 0.48141 0.48367 0.48930 0.52253 0.52812 Eigenvalues --- 0.63501 0.70015 1.18102 Eigenvalue 1 is 5.04D-05 Eigenvector: D61 D60 D62 D64 D63 1 0.41769 0.41362 0.40976 0.40573 0.40165 D65 D4 D55 D5 D59 1 0.39780 0.01666 -0.01630 0.01571 0.01531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 RFO step: Lambda=-2.52631126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07160 0.91430 -0.50054 -0.57839 0.09126 RFO-DIIS coefs: -0.06929 0.07106 Iteration 1 RMS(Cart)= 0.00278044 RMS(Int)= 0.00001123 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67656 -0.00000 -0.00000 -0.00000 -0.00000 2.67656 R2 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R3 2.07630 -0.00000 -0.00001 0.00000 -0.00001 2.07629 R4 2.07629 0.00000 0.00002 -0.00001 0.00001 2.07630 R5 2.57452 0.00001 0.00000 0.00001 0.00002 2.57453 R6 2.62903 -0.00001 0.00000 -0.00002 -0.00002 2.62901 R7 2.68307 0.00000 0.00001 -0.00000 0.00001 2.68308 R8 2.65913 0.00001 0.00000 0.00001 0.00001 2.65914 R9 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R10 2.60844 -0.00001 -0.00000 -0.00001 -0.00001 2.60842 R11 2.05163 -0.00000 0.00001 -0.00001 -0.00000 2.05163 R12 2.67180 0.00000 0.00001 -0.00000 0.00001 2.67181 R13 2.05456 0.00000 0.00000 -0.00000 0.00000 2.05456 R14 2.67592 0.00001 0.00007 -0.00004 0.00003 2.67595 R15 2.74081 0.00000 -0.00000 -0.00001 -0.00001 2.74080 R16 2.53138 -0.00000 -0.00004 0.00002 -0.00002 2.53136 R17 1.88733 -0.00001 0.00013 -0.00012 0.00001 1.88735 R18 2.44277 0.00000 0.00000 0.00000 0.00001 2.44278 R19 2.07483 0.00000 0.00003 -0.00002 0.00001 2.07484 R20 2.66054 -0.00002 -0.00005 0.00001 -0.00004 2.66050 R21 2.65295 0.00004 -0.00004 0.00006 0.00002 2.65297 R22 2.65342 -0.00002 0.00012 -0.00009 0.00002 2.65344 R23 2.63389 -0.00003 0.00007 -0.00007 0.00000 2.63389 R24 2.05293 0.00001 0.00008 -0.00007 0.00001 2.05294 R25 2.64594 0.00004 -0.00006 0.00006 0.00000 2.64594 R26 2.05561 0.00001 0.00006 -0.00006 0.00000 2.05562 R27 2.65176 -0.00002 0.00016 -0.00016 0.00001 2.65177 R28 2.85453 0.00000 0.00005 -0.00003 0.00002 2.85455 R29 2.62728 0.00003 -0.00007 0.00006 -0.00002 2.62726 R30 2.05576 0.00000 0.00003 -0.00002 0.00001 2.05577 R31 2.05248 0.00001 0.00004 -0.00003 0.00001 2.05249 R32 2.07121 0.00000 0.00008 0.00000 0.00008 2.07130 R33 2.07556 -0.00001 -0.00014 0.00006 -0.00008 2.07548 R34 2.06883 0.00001 0.00006 -0.00007 -0.00001 2.06882 A1 1.84742 0.00000 -0.00001 0.00001 0.00000 1.84743 A2 1.94879 -0.00000 -0.00001 -0.00001 -0.00002 1.94876 A3 1.94886 0.00000 0.00001 0.00002 0.00003 1.94889 A4 1.90707 0.00000 0.00006 -0.00000 0.00006 1.90713 A5 1.90716 -0.00000 -0.00005 -0.00000 -0.00006 1.90710 A6 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A7 2.05789 -0.00000 0.00000 -0.00001 -0.00001 2.05788 A8 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 A9 2.00547 -0.00000 -0.00002 -0.00000 -0.00002 2.00545 A10 2.08952 0.00000 0.00001 0.00000 0.00002 2.08954 A11 2.10946 0.00000 0.00000 -0.00001 -0.00000 2.10946 A12 2.09358 -0.00000 0.00001 -0.00001 -0.00000 2.09358 A13 2.08014 0.00000 -0.00001 0.00002 0.00000 2.08015 A14 2.09359 0.00000 0.00000 -0.00001 -0.00000 2.09358 A15 2.08440 0.00000 -0.00000 0.00000 0.00000 2.08440 A16 2.10520 -0.00000 -0.00000 0.00000 0.00000 2.10520 A17 2.10357 0.00000 0.00001 -0.00000 0.00001 2.10358 A18 2.10607 0.00000 -0.00002 0.00002 -0.00000 2.10606 A19 2.07355 -0.00000 0.00000 -0.00002 -0.00001 2.07354 A20 2.08936 -0.00000 -0.00001 0.00001 -0.00001 2.08936 A21 2.08489 -0.00001 -0.00006 0.00003 -0.00003 2.08485 A22 2.10893 0.00001 0.00007 -0.00003 0.00004 2.10897 A23 2.08086 -0.00000 -0.00002 0.00000 -0.00002 2.08085 A24 2.05887 -0.00001 -0.00002 -0.00000 -0.00002 2.05885 A25 2.14345 0.00002 0.00004 0.00000 0.00004 2.14349 A26 1.86335 0.00001 -0.00007 0.00012 0.00005 1.86340 A27 2.14220 0.00001 0.00005 -0.00002 0.00003 2.14223 A28 2.02861 -0.00000 -0.00001 -0.00000 -0.00001 2.02860 A29 2.11228 -0.00001 -0.00005 0.00003 -0.00001 2.11227 A30 2.11652 -0.00001 -0.00002 0.00007 0.00006 2.11657 A31 2.15601 -0.00001 0.00004 -0.00003 0.00001 2.15603 A32 2.05776 0.00001 -0.00008 0.00010 0.00002 2.05779 A33 2.06871 0.00000 0.00004 -0.00007 -0.00003 2.06868 A34 2.09993 0.00000 -0.00001 0.00002 0.00001 2.09994 A35 2.09303 -0.00001 0.00010 -0.00010 0.00000 2.09304 A36 2.08945 0.00000 -0.00009 0.00008 -0.00001 2.08944 A37 2.12024 -0.00000 -0.00000 0.00001 0.00001 2.12025 A38 2.07948 0.00000 -0.00005 0.00005 -0.00000 2.07948 A39 2.08337 0.00000 0.00006 -0.00007 -0.00001 2.08336 A40 2.05536 0.00000 0.00002 -0.00003 -0.00001 2.05535 A41 2.11735 -0.00003 0.00011 -0.00009 0.00001 2.11737 A42 2.11047 0.00003 -0.00013 0.00012 -0.00001 2.11047 A43 2.11724 0.00000 -0.00001 0.00001 0.00000 2.11724 A44 2.08436 0.00000 -0.00001 0.00003 0.00002 2.08438 A45 2.08155 -0.00001 0.00002 -0.00004 -0.00003 2.08152 A46 2.10431 -0.00000 -0.00003 0.00005 0.00002 2.10433 A47 2.07106 0.00001 -0.00002 0.00001 -0.00000 2.07106 A48 2.10774 -0.00000 0.00005 -0.00006 -0.00002 2.10773 A49 1.94659 -0.00000 -0.00017 0.00012 -0.00005 1.94653 A50 1.94287 0.00000 0.00023 -0.00009 0.00014 1.94300 A51 1.94546 -0.00000 -0.00003 -0.00004 -0.00008 1.94538 A52 1.86785 0.00000 0.00009 -0.00011 -0.00002 1.86782 A53 1.88340 -0.00000 -0.00032 0.00016 -0.00016 1.88324 A54 1.87394 -0.00000 0.00022 -0.00004 0.00019 1.87413 D1 3.14029 0.00001 0.00187 0.00016 0.00203 -3.14086 D2 -1.06939 0.00001 0.00192 0.00016 0.00209 -1.06730 D3 1.06664 0.00001 0.00193 0.00016 0.00209 1.06872 D4 0.00100 -0.00002 -0.00223 -0.00037 -0.00260 -0.00160 D5 -3.14075 -0.00002 -0.00211 -0.00036 -0.00247 3.13997 D6 -3.14095 -0.00000 0.00002 0.00009 0.00010 -3.14085 D7 -0.00032 -0.00000 -0.00003 0.00010 0.00007 -0.00025 D8 0.00082 0.00000 -0.00012 0.00008 -0.00004 0.00078 D9 3.14144 0.00000 -0.00016 0.00009 -0.00007 3.14138 D10 -3.14050 -0.00000 -0.00007 -0.00011 -0.00018 -3.14068 D11 0.00293 -0.00001 -0.00021 -0.00008 -0.00029 0.00264 D12 0.00094 -0.00000 0.00005 -0.00010 -0.00005 0.00089 D13 -3.13882 -0.00001 -0.00009 -0.00007 -0.00016 -3.13898 D14 -0.00052 0.00000 0.00009 -0.00005 0.00004 -0.00048 D15 3.14081 0.00000 0.00003 0.00003 0.00006 3.14087 D16 -3.14115 -0.00000 0.00013 -0.00006 0.00007 -3.14108 D17 0.00017 -0.00000 0.00008 0.00001 0.00009 0.00026 D18 -0.00156 0.00000 0.00001 0.00004 0.00005 -0.00151 D19 -3.14150 -0.00000 0.00001 -0.00005 -0.00005 -3.14154 D20 3.14030 0.00000 0.00007 -0.00004 0.00003 3.14033 D21 0.00037 -0.00000 0.00006 -0.00013 -0.00007 0.00030 D22 0.00332 -0.00000 -0.00008 -0.00006 -0.00014 0.00318 D23 -3.13989 -0.00000 -0.00016 0.00012 -0.00004 -3.13993 D24 -3.13991 -0.00000 -0.00007 0.00003 -0.00005 -3.13995 D25 0.00007 -0.00000 -0.00015 0.00020 0.00005 0.00013 D26 -0.00297 0.00000 0.00005 0.00009 0.00014 -0.00284 D27 3.13669 0.00001 0.00020 0.00006 0.00026 3.13695 D28 3.14025 0.00001 0.00013 -0.00009 0.00004 3.14029 D29 -0.00327 0.00001 0.00028 -0.00012 0.00016 -0.00311 D30 -3.13335 -0.00000 0.00021 -0.00054 -0.00033 -3.13369 D31 -0.00601 0.00001 -0.00003 0.00023 0.00020 -0.00581 D32 0.00661 -0.00000 0.00013 -0.00037 -0.00024 0.00637 D33 3.13395 0.00001 -0.00010 0.00041 0.00030 3.13426 D34 3.13428 0.00002 0.00020 0.00011 0.00031 3.13459 D35 -0.00541 0.00001 0.00005 0.00015 0.00020 -0.00521 D36 -3.09603 0.00001 0.00016 0.00035 0.00051 -3.09552 D37 0.06048 0.00000 0.00040 -0.00046 -0.00005 0.06043 D38 0.59887 -0.00001 -0.00003 -0.00018 -0.00021 0.59865 D39 -2.58355 -0.00000 0.00014 -0.00008 0.00006 -2.58349 D40 3.12854 0.00000 -0.00001 0.00015 0.00014 3.12868 D41 0.02916 0.00000 -0.00019 0.00016 -0.00003 0.02912 D42 0.02801 -0.00000 -0.00017 0.00004 -0.00013 0.02788 D43 -3.07137 -0.00000 -0.00036 0.00006 -0.00030 -3.07167 D44 -3.13989 -0.00000 -0.00003 -0.00010 -0.00013 -3.14002 D45 0.01382 -0.00000 0.00020 -0.00017 0.00002 0.01384 D46 -0.03703 0.00000 0.00013 -0.00000 0.00013 -0.03690 D47 3.11668 0.00000 0.00036 -0.00008 0.00028 3.11696 D48 -0.00139 0.00000 -0.00004 -0.00001 -0.00004 -0.00143 D49 -3.12818 -0.00000 -0.00011 -0.00002 -0.00013 -3.12831 D50 3.09808 0.00000 0.00015 -0.00003 0.00013 3.09821 D51 -0.02871 0.00000 0.00008 -0.00004 0.00004 -0.02866 D52 -0.01636 0.00000 0.00028 -0.00007 0.00022 -0.01614 D53 3.12302 0.00001 0.00121 -0.00029 0.00092 3.12394 D54 3.11040 0.00000 0.00036 -0.00006 0.00030 3.11070 D55 -0.03341 0.00001 0.00128 -0.00027 0.00101 -0.03240 D56 0.00726 -0.00000 -0.00033 0.00011 -0.00022 0.00704 D57 -3.12446 -0.00000 -0.00043 0.00011 -0.00032 -3.12478 D58 -3.13212 -0.00001 -0.00125 0.00033 -0.00092 -3.13305 D59 0.01934 -0.00001 -0.00136 0.00033 -0.00103 0.01832 D60 2.40471 -0.00000 -0.01071 0.00025 -0.01046 2.39425 D61 -1.79359 -0.00000 -0.01056 0.00013 -0.01043 -1.80402 D62 0.29826 -0.00000 -0.01015 -0.00001 -0.01016 0.28810 D63 -0.73917 0.00000 -0.00975 0.00002 -0.00973 -0.74890 D64 1.34571 0.00000 -0.00960 -0.00010 -0.00970 1.33601 D65 -2.84562 0.00000 -0.00919 -0.00024 -0.00943 -2.85505 D66 0.01965 0.00000 0.00012 -0.00007 0.00005 0.01969 D67 -3.13432 -0.00000 -0.00011 0.00000 -0.00011 -3.13443 D68 -3.13181 0.00000 0.00023 -0.00008 0.00015 -3.13165 D69 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.020529 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-1.126324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093970 0.258441 -0.041346 2 8 0 0.049697 0.221560 1.373853 3 6 0 1.222425 0.043898 2.044105 4 6 0 2.472766 -0.107851 1.453268 5 6 0 3.625804 -0.287118 2.239689 6 6 0 3.524085 -0.313435 3.616002 7 6 0 2.267896 -0.159609 4.246342 8 6 0 1.104666 0.019007 3.458817 9 8 0 -0.116243 0.165379 3.990156 10 1 0 -0.006769 0.115771 4.981639 11 6 0 2.188155 -0.188915 5.694219 12 7 0 1.072924 -0.063299 6.335672 13 6 0 1.037752 -0.041318 7.742936 14 6 0 2.048488 0.525852 8.535172 15 6 0 1.937641 0.524223 9.924550 16 6 0 0.827275 -0.034768 10.568828 17 6 0 -0.187556 -0.579830 9.767483 18 6 0 -0.093898 -0.574857 8.380364 19 1 0 -0.887737 -0.993243 7.768438 20 1 0 -1.069775 -1.007007 10.239359 21 6 0 0.721513 -0.054686 12.075553 22 1 0 -0.287137 0.212047 12.411521 23 1 0 0.941036 -1.052652 12.478207 24 1 0 1.425757 0.645822 12.535828 25 1 0 2.726082 0.979994 10.519455 26 1 0 2.902869 1.003253 8.063664 27 1 0 3.135051 -0.338680 6.229444 28 1 0 4.407344 -0.451189 4.234825 29 1 0 4.589795 -0.403915 1.754126 30 1 0 2.566983 -0.089640 0.373332 31 1 0 -0.936757 0.407423 -0.368057 32 1 0 0.713651 1.089187 -0.406112 33 1 0 0.474453 -0.683493 -0.459922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416372 0.000000 3 C 2.380870 1.362384 0.000000 4 C 2.833145 2.446647 1.391211 0.000000 5 C 4.239647 3.714427 2.433939 1.407157 0.000000 6 C 5.046674 4.169511 2.810016 2.413494 1.380318 7 C 4.825452 3.649231 2.446277 2.801055 2.426279 8 C 3.651024 2.345434 1.419823 2.431053 2.817113 9 O 4.038051 2.622162 2.365143 3.635027 4.155936 10 H 5.026020 3.609778 3.185151 4.318275 4.569048 11 C 6.122291 4.838084 3.782879 4.251263 3.743028 12 N 6.459739 5.074227 4.295508 5.079312 4.831601 13 C 7.847014 6.450626 5.702460 6.451637 6.086392 14 C 8.800472 7.441253 6.561144 7.122847 6.540791 15 C 10.138484 8.761869 7.927400 8.511668 7.909821 16 C 10.639526 9.231354 8.534239 9.263175 8.790336 17 C 9.848608 8.435137 7.875764 8.742211 8.443642 18 C 8.464920 7.053091 6.501057 7.402062 7.185184 19 H 7.970143 6.576111 6.188411 7.208208 7.172010 20 H 10.423463 9.019967 8.574426 9.515959 9.303840 21 C 12.137178 10.726324 10.044430 10.765809 10.258321 22 H 12.458783 11.042810 10.478090 11.304986 10.909924 23 H 12.616485 11.212706 10.495336 11.170860 10.612317 24 H 12.653420 11.254476 10.510943 11.157392 10.569819 25 H 10.907757 9.559303 8.658454 9.134731 8.424346 26 H 8.610218 7.314725 6.322923 6.716910 6.008859 27 H 6.994822 5.780142 4.617529 4.827397 4.020155 28 H 6.115096 5.256124 3.897188 3.405515 2.149021 29 H 4.886192 4.598730 3.409371 2.158699 1.085675 30 H 2.531582 2.726649 2.148756 1.084191 2.154853 31 H 1.091483 2.010445 3.257720 3.899690 5.300914 32 H 1.098725 2.088513 2.712018 2.825717 4.168347 33 H 1.098732 2.088605 2.712694 2.825760 4.168457 6 7 8 9 10 6 C 0.000000 7 C 1.413860 0.000000 8 C 2.447205 1.416052 0.000000 9 O 3.690697 2.419787 1.339539 0.000000 10 H 3.810001 2.406365 1.887760 0.998741 0.000000 11 C 2.473701 1.450368 2.492830 2.887838 2.327723 12 N 3.669790 2.408845 2.878207 2.639670 1.741036 13 C 4.825711 3.708561 4.285066 3.931639 2.956427 14 C 5.203847 4.348800 5.188166 5.047095 4.125511 15 C 6.558678 5.728765 6.538715 6.290012 5.327282 16 C 7.462723 6.485739 7.115623 6.649001 5.651104 17 C 7.189434 6.057131 6.467435 5.825627 4.839509 18 C 5.988095 4.779188 5.100084 4.452233 3.469278 19 H 6.096641 4.801887 4.854601 4.026540 3.126062 20 H 8.090331 6.911902 7.194210 6.429328 5.480350 21 C 8.915456 7.981156 8.625565 8.131661 7.133237 22 H 9.600140 8.563672 9.062300 8.423228 7.435793 23 H 9.260521 8.385803 9.084306 8.639933 7.646050 24 H 9.213384 8.370992 9.104291 8.696959 7.707066 25 H 7.068764 6.392228 7.307878 7.167576 6.235604 26 H 4.679880 4.040717 5.040525 5.139118 4.330415 27 H 2.642360 2.171801 3.453516 3.979874 3.410949 28 H 1.087228 2.159256 3.425048 4.571964 4.512600 29 H 2.147209 3.414973 3.902686 5.241252 5.640506 30 H 3.388368 3.885171 3.416196 4.510671 5.282318 31 H 6.024240 5.646592 4.354680 4.441379 5.437755 32 H 5.103262 5.061669 4.029374 4.568294 5.522173 33 H 5.103955 5.063577 4.030781 4.568665 5.520958 11 12 13 14 15 11 C 0.000000 12 N 1.292664 0.000000 13 C 2.354242 1.407876 0.000000 14 C 2.932816 2.477221 1.403890 0.000000 15 C 4.297328 3.738043 2.426742 1.393794 0.000000 16 C 5.063356 4.240374 2.833727 2.437502 1.400171 17 C 4.731628 3.692282 2.426966 2.782268 2.400014 18 C 3.545715 2.409135 1.404140 2.413575 2.778424 19 H 3.796109 2.600347 2.148096 3.393663 3.864490 20 H 5.651698 4.551980 3.406810 3.870075 3.389443 21 C 6.549082 5.750635 4.344163 3.825204 2.537896 22 H 7.170076 6.232297 4.859548 4.536486 3.351435 23 H 6.951535 6.223098 4.843030 4.389266 3.162423 24 H 6.934382 6.250543 4.857419 4.050610 2.663754 25 H 4.993857 4.617947 3.406258 2.145404 1.087785 26 H 2.747062 2.733531 2.161633 1.086369 2.150356 27 H 1.097956 2.083143 2.603411 2.691545 3.978970 28 H 2.668973 3.960097 4.881495 5.001179 6.278840 29 H 4.619354 5.785755 6.972398 7.301047 8.640092 30 H 5.335280 6.146739 7.526749 8.201421 9.591594 31 H 6.846305 7.014298 8.359920 9.391123 10.687075 32 H 6.404822 6.849010 8.233472 9.057907 10.418249 33 H 6.407405 6.850029 8.247217 9.211505 10.556361 16 17 18 19 20 16 C 0.000000 17 C 1.403257 0.000000 18 C 2.435084 1.390286 0.000000 19 H 3.420837 2.158088 1.086131 0.000000 20 H 2.156988 1.087869 2.143585 2.477657 0.000000 21 C 1.510563 2.535620 3.819672 4.692741 2.736281 22 H 2.167568 2.761869 4.111786 4.834425 2.610919 23 H 2.166738 2.974106 4.253433 5.052708 3.009632 24 H 2.165750 3.430559 4.589912 5.546783 3.772703 25 H 2.153520 3.389366 3.865949 4.951913 4.293618 26 H 3.414883 3.867800 3.401668 4.294397 4.955471 27 H 4.924271 4.859588 3.886946 4.356579 5.848645 28 H 7.287653 7.193049 6.120618 6.388906 8.146300 29 H 9.591236 9.331019 8.116233 8.156139 10.217321 30 H 10.343004 9.801931 8.451526 8.212136 10.554908 31 H 11.087056 10.211030 8.843650 8.256320 10.702130 32 H 11.032928 10.348904 8.979049 8.586281 10.995485 33 H 11.053446 10.249332 8.859203 8.346102 10.814986 21 22 23 24 25 21 C 0.000000 22 H 1.096082 0.000000 23 H 1.098297 1.764177 0.000000 24 H 1.094771 1.771333 1.767226 0.000000 25 H 2.740493 3.639938 3.339873 2.422453 0.000000 26 H 4.687515 5.450321 5.250116 4.723332 2.462255 27 H 6.331098 7.087506 6.661118 6.607678 4.506700 28 H 8.672922 9.451793 8.962722 8.888191 6.661193 29 H 11.028029 11.736437 11.346375 11.285308 9.067504 30 H 11.846897 12.375581 12.251494 12.238040 10.203590 31 H 12.562119 12.797569 13.064625 13.120539 11.501397 32 H 12.533972 12.886530 13.063110 12.969097 11.109897 33 H 12.553668 12.925016 12.951801 13.098152 11.330655 26 27 28 29 30 26 H 0.000000 27 H 2.284525 0.000000 28 H 4.363354 2.368521 0.000000 29 H 6.681027 4.706273 2.487849 0.000000 30 H 7.774860 5.888869 4.292875 2.469237 0.000000 31 H 9.283946 7.788666 7.105150 5.975342 3.615650 32 H 8.748552 7.206426 6.128166 4.681931 2.330666 33 H 9.021854 7.207309 6.128805 4.681476 2.329304 31 32 33 31 H 0.000000 32 H 1.786084 0.000000 33 H 1.786071 1.789555 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555359 -1.523595 -0.241253 2 8 0 4.139772 -1.483589 -0.216326 3 6 0 3.539009 -0.273121 -0.043291 4 6 0 4.201892 0.939790 0.114515 5 6 0 3.483985 2.137516 0.288160 6 6 0 2.103884 2.117868 0.302800 7 6 0 1.401239 0.901471 0.142579 8 6 0 2.119637 -0.306494 -0.030415 9 8 0 1.517850 -1.493568 -0.182318 10 1 0 0.534254 -1.325306 -0.140963 11 6 0 -0.049013 0.908020 0.159624 12 7 0 -0.754602 -0.167018 0.027642 13 6 0 -2.161230 -0.118378 -0.006217 14 6 0 -2.887097 0.937920 -0.579156 15 6 0 -4.280574 0.909946 -0.589321 16 6 0 -4.994482 -0.160319 -0.036741 17 6 0 -4.259579 -1.221239 0.514164 18 6 0 -2.869352 -1.210288 0.520951 19 1 0 -2.309305 -2.039288 0.943782 20 1 0 -4.786708 -2.073972 0.936584 21 6 0 -6.504945 -0.176241 -0.029601 22 1 0 -6.898066 -1.163013 -0.300031 23 1 0 -6.902247 0.066486 0.965131 24 1 0 -6.916561 0.554403 -0.733345 25 1 0 -4.823635 1.732558 -1.049397 26 1 0 -2.361568 1.762904 -1.051826 27 1 0 -0.528195 1.885032 0.305703 28 1 0 1.537570 3.036335 0.436109 29 1 0 4.025041 3.070861 0.409880 30 1 0 5.285636 0.969583 0.105479 31 1 0 5.821410 -2.571882 -0.388377 32 1 0 5.963362 -0.926412 -1.068359 33 1 0 5.987853 -1.169042 0.704503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492590 0.1574509 0.1431797 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2784597519 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000001 0.000003 Ang= -0.01 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) = -785.818125863 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001006 0.000006237 0.000000996 2 8 -0.000003168 -0.000010671 -0.000001658 3 6 -0.000001708 0.000006460 0.000002073 4 6 -0.000001269 -0.000002530 -0.000000745 5 6 0.000000826 -0.000000748 0.000002061 6 6 0.000001400 0.000000980 -0.000001206 7 6 -0.000006696 -0.000008643 -0.000006950 8 6 0.000012406 -0.000000997 0.000002513 9 8 -0.000003782 -0.000002296 0.000025989 10 1 0.000003644 0.000004584 -0.000020436 11 6 -0.000001861 0.000030355 0.000010753 12 7 -0.000002501 -0.000007332 -0.000006067 13 6 -0.000027192 -0.000018736 -0.000008946 14 6 0.000015610 0.000002987 0.000030754 15 6 0.000019397 0.000010745 -0.000024060 16 6 -0.000035879 -0.000020466 0.000000031 17 6 0.000011911 0.000007595 0.000020467 18 6 0.000012690 0.000007919 -0.000023728 19 1 -0.000004180 -0.000002595 0.000001511 20 1 -0.000003553 -0.000000936 -0.000003855 21 6 0.000007948 0.000014883 -0.000000590 22 1 0.000000910 -0.000004736 0.000000373 23 1 -0.000000807 -0.000004199 0.000002519 24 1 0.000001236 -0.000001937 -0.000001380 25 1 0.000001322 0.000000930 0.000003495 26 1 0.000001919 0.000003315 -0.000006865 27 1 0.000001415 -0.000009620 0.000002799 28 1 -0.000000065 -0.000002160 0.000000626 29 1 0.000000214 0.000001013 0.000000082 30 1 -0.000000403 0.000000737 0.000000188 31 1 -0.000000301 0.000000587 -0.000000101 32 1 0.000001099 -0.000000336 -0.000000089 33 1 -0.000001589 -0.000000388 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035879 RMS 0.000010043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021841 RMS 0.000005881 Search for a local minimum. Step number 30 out of a maximum of 167 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 19 23 24 25 26 27 28 29 30 DE= -1.13D-07 DEPred=-1.13D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 2.50D-01 ITU= 0 0 1 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 1 ITU= 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00496 0.00756 0.01176 0.01574 Eigenvalues --- 0.01728 0.01790 0.01940 0.01971 0.01982 Eigenvalues --- 0.02018 0.02039 0.02083 0.02092 0.02095 Eigenvalues --- 0.02104 0.02119 0.02137 0.02140 0.02155 Eigenvalues --- 0.02177 0.02233 0.02438 0.02717 0.03496 Eigenvalues --- 0.06803 0.07074 0.07093 0.10030 0.10643 Eigenvalues --- 0.15765 0.15888 0.15981 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16052 0.16210 0.16420 0.16677 0.20601 Eigenvalues --- 0.21870 0.21985 0.22184 0.23047 0.23451 Eigenvalues --- 0.24091 0.24490 0.24947 0.24995 0.25000 Eigenvalues --- 0.25182 0.30240 0.31372 0.32595 0.33699 Eigenvalues --- 0.33769 0.33795 0.33922 0.34227 0.34485 Eigenvalues --- 0.34618 0.34719 0.34825 0.34902 0.35079 Eigenvalues --- 0.35280 0.35492 0.35534 0.36626 0.38689 Eigenvalues --- 0.40424 0.40852 0.41260 0.42666 0.42855 Eigenvalues --- 0.43026 0.43861 0.44642 0.46119 0.46829 Eigenvalues --- 0.47970 0.48151 0.48893 0.51753 0.52383 Eigenvalues --- 0.63476 0.69967 1.20782 Eigenvalue 1 is 4.43D-05 Eigenvector: D61 D60 D62 D64 D63 1 -0.41776 -0.41359 -0.40984 -0.40549 -0.40132 D65 D4 D5 D55 D3 1 -0.39757 -0.02024 -0.01867 0.01649 0.01627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.07661165D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.05244 0.12838 -0.31633 -0.02255 0.13630 RFO-DIIS coefs: 0.02177 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175027 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67656 0.00000 -0.00000 -0.00000 -0.00000 2.67655 R2 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R3 2.07629 0.00000 -0.00000 -0.00000 -0.00000 2.07629 R4 2.07630 0.00000 0.00000 0.00000 0.00000 2.07631 R5 2.57453 0.00000 0.00000 0.00000 0.00001 2.57454 R6 2.62901 0.00000 -0.00000 -0.00000 -0.00000 2.62900 R7 2.68308 -0.00000 0.00001 -0.00001 -0.00000 2.68307 R8 2.65914 0.00000 -0.00000 0.00001 0.00001 2.65915 R9 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R10 2.60842 -0.00000 0.00000 -0.00001 -0.00000 2.60842 R11 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 R12 2.67181 -0.00000 0.00000 0.00000 0.00000 2.67181 R13 2.05456 0.00000 0.00000 0.00000 0.00000 2.05457 R14 2.67595 -0.00001 -0.00002 0.00001 -0.00000 2.67594 R15 2.74080 -0.00000 0.00001 -0.00000 0.00001 2.74080 R16 2.53136 0.00000 0.00001 -0.00002 -0.00000 2.53136 R17 1.88735 -0.00002 -0.00006 0.00002 -0.00003 1.88731 R18 2.44278 -0.00001 -0.00001 0.00000 -0.00000 2.44278 R19 2.07484 0.00000 0.00002 -0.00001 0.00001 2.07484 R20 2.66050 -0.00001 0.00001 -0.00004 -0.00003 2.66047 R21 2.65297 0.00002 0.00008 0.00004 0.00012 2.65309 R22 2.65344 -0.00001 -0.00005 -0.00005 -0.00010 2.65334 R23 2.63389 -0.00002 -0.00006 -0.00004 -0.00011 2.63378 R24 2.05294 0.00001 0.00002 -0.00001 0.00001 2.05295 R25 2.64594 0.00002 0.00009 0.00004 0.00013 2.64607 R26 2.05562 0.00000 0.00002 -0.00001 0.00002 2.05563 R27 2.65177 -0.00001 -0.00007 -0.00004 -0.00011 2.65167 R28 2.85455 0.00000 0.00002 -0.00001 0.00000 2.85455 R29 2.62726 0.00001 0.00006 0.00003 0.00010 2.62736 R30 2.05577 0.00000 0.00000 -0.00001 -0.00000 2.05577 R31 2.05249 0.00000 0.00001 -0.00000 0.00001 2.05250 R32 2.07130 -0.00000 -0.00004 -0.00001 -0.00004 2.07125 R33 2.07548 0.00000 -0.00000 0.00002 0.00001 2.07550 R34 2.06882 -0.00000 0.00004 -0.00001 0.00003 2.06885 A1 1.84743 -0.00000 -0.00000 0.00000 0.00000 1.84743 A2 1.94876 0.00000 -0.00001 0.00001 -0.00000 1.94876 A3 1.94889 0.00000 0.00001 -0.00000 0.00001 1.94890 A4 1.90713 0.00000 0.00001 -0.00000 0.00001 1.90714 A5 1.90710 -0.00000 -0.00001 -0.00000 -0.00002 1.90708 A6 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A7 2.05788 0.00000 0.00000 -0.00000 -0.00000 2.05788 A8 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 A9 2.00545 0.00000 -0.00001 0.00001 0.00000 2.00545 A10 2.08954 -0.00000 0.00001 -0.00002 -0.00001 2.08954 A11 2.10946 0.00000 -0.00001 0.00001 0.00000 2.10946 A12 2.09358 -0.00000 0.00000 -0.00001 -0.00000 2.09358 A13 2.08015 0.00000 0.00000 -0.00000 0.00000 2.08015 A14 2.09358 -0.00000 -0.00001 0.00001 0.00000 2.09358 A15 2.08440 0.00000 0.00000 -0.00000 -0.00000 2.08440 A16 2.10520 -0.00000 0.00001 -0.00001 -0.00000 2.10520 A17 2.10358 -0.00000 0.00001 -0.00002 -0.00001 2.10358 A18 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A19 2.07354 0.00000 -0.00001 0.00001 -0.00000 2.07354 A20 2.08936 0.00001 -0.00000 0.00001 0.00000 2.08936 A21 2.08485 0.00001 -0.00001 0.00002 0.00001 2.08486 A22 2.10897 -0.00002 0.00001 -0.00002 -0.00001 2.10897 A23 2.08085 0.00000 -0.00000 0.00001 0.00001 2.08085 A24 2.05885 0.00001 -0.00001 0.00000 -0.00000 2.05885 A25 2.14349 -0.00001 0.00001 -0.00002 -0.00000 2.14348 A26 1.86340 -0.00001 0.00005 -0.00010 -0.00005 1.86335 A27 2.14223 -0.00001 0.00003 -0.00004 -0.00001 2.14223 A28 2.02860 0.00001 -0.00002 0.00002 0.00000 2.02860 A29 2.11227 0.00001 -0.00001 0.00001 -0.00000 2.11227 A30 2.11657 -0.00002 -0.00005 0.00003 -0.00002 2.11655 A31 2.15603 -0.00001 -0.00008 0.00004 -0.00004 2.15598 A32 2.05779 0.00001 0.00007 -0.00003 0.00004 2.05783 A33 2.06868 0.00000 0.00001 -0.00000 0.00000 2.06868 A34 2.09994 -0.00000 0.00000 0.00000 0.00001 2.09995 A35 2.09304 -0.00000 -0.00003 -0.00001 -0.00004 2.09299 A36 2.08944 0.00001 0.00003 0.00001 0.00003 2.08948 A37 2.12025 -0.00000 -0.00001 -0.00000 -0.00002 2.12023 A38 2.07948 0.00000 -0.00001 0.00003 0.00002 2.07950 A39 2.08336 -0.00000 0.00003 -0.00003 -0.00000 2.08336 A40 2.05535 0.00000 0.00001 -0.00000 0.00000 2.05535 A41 2.11737 -0.00002 -0.00015 -0.00004 -0.00019 2.11717 A42 2.11047 0.00001 0.00014 0.00005 0.00019 2.11066 A43 2.11724 0.00000 0.00001 0.00000 0.00001 2.11725 A44 2.08438 0.00001 -0.00001 0.00003 0.00003 2.08441 A45 2.08152 -0.00001 -0.00000 -0.00003 -0.00004 2.08148 A46 2.10433 -0.00000 -0.00001 0.00000 -0.00001 2.10432 A47 2.07106 0.00001 0.00002 0.00002 0.00005 2.07110 A48 2.10773 -0.00000 -0.00001 -0.00002 -0.00004 2.10769 A49 1.94653 0.00000 -0.00007 0.00005 -0.00002 1.94651 A50 1.94300 0.00000 0.00008 -0.00007 0.00001 1.94301 A51 1.94538 -0.00000 -0.00000 0.00002 0.00001 1.94540 A52 1.86782 -0.00000 0.00011 -0.00004 0.00007 1.86789 A53 1.88324 0.00000 -0.00002 0.00005 0.00003 1.88327 A54 1.87413 -0.00000 -0.00010 -0.00001 -0.00010 1.87402 D1 -3.14086 0.00000 0.00043 0.00006 0.00048 -3.14038 D2 -1.06730 0.00000 0.00044 0.00006 0.00050 -1.06680 D3 1.06872 0.00000 0.00044 0.00006 0.00050 1.06922 D4 -0.00160 -0.00000 -0.00054 -0.00014 -0.00067 -0.00227 D5 3.13997 -0.00000 -0.00048 -0.00016 -0.00064 3.13932 D6 -3.14085 0.00000 0.00007 -0.00002 0.00005 -3.14079 D7 -0.00025 0.00000 0.00004 0.00001 0.00005 -0.00020 D8 0.00078 0.00000 0.00001 0.00001 0.00002 0.00080 D9 3.14138 0.00000 -0.00002 0.00003 0.00001 3.14139 D10 -3.14068 -0.00000 -0.00006 0.00001 -0.00005 -3.14073 D11 0.00264 -0.00000 0.00002 -0.00008 -0.00006 0.00257 D12 0.00089 -0.00000 -0.00001 -0.00002 -0.00002 0.00087 D13 -3.13898 -0.00000 0.00007 -0.00011 -0.00003 -3.13902 D14 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D15 3.14087 0.00000 -0.00000 0.00002 0.00002 3.14089 D16 -3.14108 -0.00000 0.00003 -0.00003 0.00000 -3.14108 D17 0.00026 -0.00000 0.00003 -0.00000 0.00002 0.00029 D18 -0.00151 -0.00000 -0.00002 0.00001 -0.00001 -0.00152 D19 -3.14154 -0.00000 0.00000 -0.00004 -0.00003 -3.14157 D20 3.14033 -0.00000 -0.00001 -0.00002 -0.00003 3.14030 D21 0.00030 -0.00000 0.00001 -0.00006 -0.00005 0.00024 D22 0.00318 0.00000 0.00002 -0.00002 0.00001 0.00318 D23 -3.13993 0.00000 0.00010 -0.00004 0.00006 -3.13987 D24 -3.13995 0.00000 0.00000 0.00003 0.00003 -3.13992 D25 0.00013 0.00000 0.00008 0.00000 0.00008 0.00021 D26 -0.00284 0.00000 -0.00001 0.00002 0.00001 -0.00283 D27 3.13695 0.00000 -0.00010 0.00012 0.00002 3.13697 D28 3.14029 0.00000 -0.00009 0.00004 -0.00005 3.14025 D29 -0.00311 0.00000 -0.00017 0.00014 -0.00003 -0.00314 D30 -3.13369 0.00001 -0.00002 0.00014 0.00011 -3.13357 D31 -0.00581 -0.00001 -0.00008 -0.00021 -0.00028 -0.00609 D32 0.00637 0.00001 0.00005 0.00012 0.00017 0.00654 D33 3.13426 -0.00001 -0.00000 -0.00023 -0.00023 3.13402 D34 3.13459 0.00000 -0.00008 0.00015 0.00007 3.13466 D35 -0.00521 0.00000 -0.00000 0.00005 0.00005 -0.00516 D36 -3.09552 -0.00001 -0.00011 -0.00012 -0.00023 -3.09575 D37 0.06043 0.00001 -0.00005 0.00024 0.00019 0.06062 D38 0.59865 -0.00000 0.00013 -0.00031 -0.00018 0.59847 D39 -2.58349 -0.00000 0.00005 -0.00021 -0.00017 -2.58366 D40 3.12868 -0.00000 -0.00010 0.00010 -0.00000 3.12868 D41 0.02912 0.00000 -0.00009 0.00016 0.00007 0.02920 D42 0.02788 0.00000 -0.00002 0.00000 -0.00001 0.02787 D43 -3.07167 0.00000 0.00000 0.00006 0.00006 -3.07161 D44 -3.14002 0.00000 0.00009 -0.00010 -0.00001 -3.14003 D45 0.01384 0.00000 0.00010 -0.00010 -0.00000 0.01384 D46 -0.03690 -0.00000 0.00001 -0.00001 -0.00000 -0.03691 D47 3.11696 -0.00000 0.00001 -0.00000 0.00001 3.11697 D48 -0.00143 0.00000 -0.00002 0.00007 0.00005 -0.00139 D49 -3.12831 0.00000 -0.00001 0.00005 0.00004 -3.12827 D50 3.09821 -0.00000 -0.00004 0.00001 -0.00003 3.09818 D51 -0.02866 -0.00000 -0.00003 -0.00001 -0.00003 -0.02870 D52 -0.01614 -0.00000 0.00007 -0.00012 -0.00006 -0.01620 D53 3.12394 -0.00000 0.00011 -0.00018 -0.00008 3.12386 D54 3.11070 -0.00000 0.00005 -0.00011 -0.00005 3.11064 D55 -0.03240 -0.00000 0.00010 -0.00017 -0.00007 -0.03248 D56 0.00704 0.00000 -0.00008 0.00012 0.00004 0.00708 D57 -3.12478 0.00000 -0.00011 0.00013 0.00002 -3.12476 D58 -3.13305 0.00000 -0.00012 0.00018 0.00006 -3.13299 D59 0.01832 0.00000 -0.00015 0.00019 0.00003 0.01835 D60 2.39425 0.00000 0.00658 0.00010 0.00668 2.40093 D61 -1.80402 -0.00000 0.00673 0.00003 0.00676 -1.79727 D62 0.28810 -0.00000 0.00666 -0.00001 0.00664 0.29475 D63 -0.74890 0.00000 0.00663 0.00003 0.00666 -0.74224 D64 1.33601 -0.00000 0.00677 -0.00003 0.00674 1.34275 D65 -2.85505 -0.00000 0.00670 -0.00007 0.00663 -2.84842 D66 0.01969 0.00000 0.00004 -0.00005 -0.00001 0.01969 D67 -3.13443 -0.00000 0.00004 -0.00006 -0.00002 -3.13445 D68 -3.13165 0.00000 0.00008 -0.00006 0.00001 -3.13164 D69 -0.00259 -0.00000 0.00007 -0.00007 0.00000 -0.00259 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012557 0.001800 NO RMS Displacement 0.001750 0.001200 NO Predicted change in Energy=-2.239434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094107 0.258935 -0.041362 2 8 0 0.049705 0.221404 1.373816 3 6 0 1.222410 0.043686 2.044100 4 6 0 2.472738 -0.108288 1.453296 5 6 0 3.625744 -0.287657 2.239750 6 6 0 3.524006 -0.313846 3.616062 7 6 0 2.267829 -0.159772 4.246368 8 6 0 1.104640 0.018949 3.458812 9 8 0 -0.116247 0.165576 3.990125 10 1 0 -0.006733 0.116102 4.981592 11 6 0 2.188062 -0.188869 5.694251 12 7 0 1.072817 -0.063145 6.335655 13 6 0 1.037603 -0.041235 7.742904 14 6 0 2.048561 0.525619 8.535195 15 6 0 1.937731 0.523977 9.924517 16 6 0 0.827162 -0.034776 10.568800 17 6 0 -0.187803 -0.579456 9.767461 18 6 0 -0.094161 -0.574444 8.380289 19 1 0 -0.888154 -0.992582 7.768387 20 1 0 -1.070152 -1.006407 10.239293 21 6 0 0.721692 -0.054675 12.075546 22 1 0 -0.288584 0.205786 12.411476 23 1 0 0.947681 -1.051022 12.478653 24 1 0 1.421546 0.650491 12.535446 25 1 0 2.726293 0.979517 10.519452 26 1 0 2.903042 1.002830 8.063659 27 1 0 3.134892 -0.338959 6.229510 28 1 0 4.407231 -0.451706 4.234912 29 1 0 4.589727 -0.404614 1.754210 30 1 0 2.566969 -0.090181 0.373359 31 1 0 -0.936554 0.408347 -0.368090 32 1 0 0.714054 1.089676 -0.405684 33 1 0 0.474354 -0.682911 -0.460355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416371 0.000000 3 C 2.380872 1.362388 0.000000 4 C 2.833150 2.446651 1.391209 0.000000 5 C 4.239658 3.714437 2.433944 1.407163 0.000000 6 C 5.046685 4.169523 2.810024 2.413499 1.380315 7 C 4.825455 3.649236 2.446279 2.801052 2.426274 8 C 3.651025 2.345439 1.419821 2.431044 2.817106 9 O 4.038050 2.622161 2.365137 3.635016 4.155927 10 H 5.025996 3.609754 3.185106 4.318218 4.568984 11 C 6.122290 4.838084 3.782879 4.251263 3.743029 12 N 6.459718 5.074207 4.295491 5.079296 4.831592 13 C 7.846979 6.450598 5.702433 6.451611 6.086370 14 C 8.800474 7.441326 6.561182 7.122855 6.540761 15 C 10.138439 8.761889 7.927380 8.511615 7.909727 16 C 10.639510 9.231349 8.534219 9.263139 8.790284 17 C 9.848623 8.435109 7.875742 8.742186 8.443620 18 C 8.464879 7.052995 6.500980 7.401994 7.185135 19 H 7.970151 6.576008 6.188360 7.208186 7.172031 20 H 10.423457 9.019883 8.574365 9.515904 9.303802 21 C 12.137202 10.726361 10.044417 10.765744 10.258201 22 H 12.458830 11.042854 10.478162 11.305099 10.910062 23 H 12.617264 11.213511 10.495416 11.170186 10.610838 24 H 12.652727 11.253802 10.510767 11.157724 10.570713 25 H 10.907724 9.559368 8.658467 9.134703 8.424263 26 H 8.610161 7.314791 6.322941 6.716893 6.008791 27 H 6.994832 5.780151 4.617538 4.827409 4.020168 28 H 6.115110 5.256137 3.897198 3.405523 2.149024 29 H 4.886203 4.598739 3.409374 2.158704 1.085675 30 H 2.531585 2.726649 2.148751 1.084191 2.154859 31 H 1.091483 2.010445 3.257723 3.899695 5.300926 32 H 1.098725 2.088510 2.711819 2.825578 4.168130 33 H 1.098734 2.088611 2.712900 2.825914 4.168700 6 7 8 9 10 6 C 0.000000 7 C 1.413862 0.000000 8 C 2.447205 1.416049 0.000000 9 O 3.690692 2.419779 1.339537 0.000000 10 H 3.809941 2.406303 1.887710 0.998724 0.000000 11 C 2.473709 1.450371 2.492826 2.887822 2.327663 12 N 3.669791 2.408840 2.878191 2.639640 1.740989 13 C 4.825696 3.708540 4.285040 3.931602 2.956389 14 C 5.203798 4.348779 5.188195 5.047147 4.125535 15 C 6.558569 5.728687 6.538688 6.290015 5.327270 16 C 7.462668 6.485699 7.115603 6.648994 5.651109 17 C 7.189422 6.057122 6.467422 5.825616 4.839538 18 C 5.988064 4.779148 5.100018 4.452152 3.469242 19 H 6.096691 4.801918 4.854571 4.026467 3.126069 20 H 8.090310 6.911878 7.194164 6.429275 5.480356 21 C 8.915325 7.981079 8.625554 8.131709 7.133299 22 H 9.600269 8.563753 9.062350 8.423211 7.435769 23 H 9.258855 8.384964 9.084438 8.641016 7.647156 24 H 9.214429 8.371471 9.104096 8.696118 7.706248 25 H 7.068658 6.392163 7.307879 7.167611 6.235608 26 H 4.679781 4.040650 5.040525 5.139142 4.330383 27 H 2.642376 2.171809 3.453518 3.979862 3.410892 28 H 1.087229 2.159259 3.425048 4.571959 4.512540 29 H 2.147205 3.414968 3.902679 5.241243 5.640442 30 H 3.388372 3.885167 3.416187 4.510660 5.282264 31 H 6.024252 5.646596 4.354684 4.441382 5.437745 32 H 5.102955 5.061317 4.029063 4.567986 5.521787 33 H 5.104289 5.063939 4.031097 4.568973 5.521292 11 12 13 14 15 11 C 0.000000 12 N 1.292663 0.000000 13 C 2.354215 1.407860 0.000000 14 C 2.932732 2.477236 1.403954 0.000000 15 C 4.297205 3.738010 2.426753 1.393737 0.000000 16 C 5.063301 4.240361 2.833728 2.437500 1.400238 17 C 4.731631 3.692293 2.426959 2.782264 2.400025 18 C 3.545703 2.409106 1.404088 2.413586 2.778445 19 H 3.796195 2.600381 2.148081 3.393705 3.864515 20 H 5.651701 4.551972 3.406779 3.870068 3.389471 21 C 6.548983 5.750627 4.344165 3.825103 2.537817 22 H 7.170121 6.232282 4.859563 4.537631 3.353011 23 H 6.950537 6.223181 4.843044 4.387322 3.159815 24 H 6.934985 6.250463 4.857402 4.051018 2.664470 25 H 4.993734 4.617931 3.406292 2.145371 1.087794 26 H 2.746896 2.733501 2.161670 1.086376 2.150330 27 H 1.097960 2.083145 2.603387 2.691430 3.978811 28 H 2.668982 3.960104 4.881484 5.001092 6.278694 29 H 4.619358 5.785750 6.972380 7.301001 8.639982 30 H 5.335279 6.146722 7.526722 8.201434 9.591546 31 H 6.846303 7.014276 8.359883 9.391121 10.687031 32 H 6.404420 6.848603 8.233052 9.057505 10.417796 33 H 6.407812 6.850404 8.247573 9.211873 10.556687 16 17 18 19 20 16 C 0.000000 17 C 1.403201 0.000000 18 C 2.435089 1.390338 0.000000 19 H 3.420821 2.158116 1.086135 0.000000 20 H 2.156952 1.087866 2.143606 2.477638 0.000000 21 C 1.510564 2.535712 3.819778 4.692856 2.736480 22 H 2.167536 2.759996 4.110600 4.832582 2.607420 23 H 2.166753 2.976955 4.255484 5.055721 3.014693 24 H 2.165775 3.429944 4.589462 5.546103 3.771762 25 H 2.153584 3.389372 3.865977 4.951946 4.293644 26 H 3.414914 3.867802 3.401658 4.294418 4.955470 27 H 4.924184 4.859551 3.886913 4.356635 5.848610 28 H 7.287583 7.193035 6.120601 6.388982 8.146288 29 H 9.591177 9.330999 8.116192 8.156176 10.217290 30 H 10.342969 9.801903 8.451453 8.212103 10.554846 31 H 11.087047 10.211061 8.843621 8.256343 10.702147 32 H 11.032520 10.348538 8.978632 8.585937 10.995112 33 H 11.053815 10.249750 8.859569 8.346527 10.815388 21 22 23 24 25 21 C 0.000000 22 H 1.096059 0.000000 23 H 1.098305 1.764208 0.000000 24 H 1.094789 1.771348 1.767179 0.000000 25 H 2.740330 3.642512 3.335419 2.423810 0.000000 26 H 4.687414 5.452088 5.247277 4.723966 2.462255 27 H 6.330916 7.087569 6.659033 6.609039 4.506544 28 H 8.672738 9.451940 8.960298 8.889771 6.661036 29 H 11.027880 11.736602 11.344426 11.286526 9.067396 30 H 11.846835 12.375704 12.250855 12.238339 10.203570 31 H 12.562175 12.797586 13.065944 13.119470 11.501358 32 H 12.533584 12.886666 13.063052 12.967894 11.109449 33 H 12.554071 12.925011 12.952895 13.098320 11.330978 26 27 28 29 30 26 H 0.000000 27 H 2.284350 0.000000 28 H 4.363206 2.368540 0.000000 29 H 6.680939 4.706289 2.487851 0.000000 30 H 7.774853 5.888882 4.292884 2.469245 0.000000 31 H 9.283873 7.788674 7.105163 5.975353 3.615653 32 H 8.748085 7.206057 6.127850 4.681762 2.330722 33 H 9.022144 7.207708 6.129153 4.681672 2.329259 31 32 33 31 H 0.000000 32 H 1.786092 0.000000 33 H 1.786062 1.789555 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555382 -1.523475 -0.241542 2 8 0 4.139804 -1.483594 -0.215953 3 6 0 3.539009 -0.273112 -0.043099 4 6 0 4.201858 0.939819 0.114677 5 6 0 3.483916 2.137551 0.288191 6 6 0 2.103818 2.117885 0.302727 7 6 0 1.401207 0.901466 0.142514 8 6 0 2.119637 -0.306495 -0.030349 9 8 0 1.517878 -1.493579 -0.182260 10 1 0 0.534301 -1.325271 -0.141059 11 6 0 -0.049051 0.907991 0.159370 12 7 0 -0.754593 -0.167090 0.027506 13 6 0 -2.161208 -0.118500 -0.006271 14 6 0 -2.887129 0.937907 -0.579097 15 6 0 -4.280549 0.909943 -0.589222 16 6 0 -4.994463 -0.160413 -0.036655 17 6 0 -4.259562 -1.221353 0.514072 18 6 0 -2.869284 -1.210420 0.520799 19 1 0 -2.309261 -2.039487 0.943541 20 1 0 -4.786647 -2.074133 0.936447 21 6 0 -6.504930 -0.176041 -0.029509 22 1 0 -6.898167 -1.164493 -0.293463 23 1 0 -6.902272 0.073369 0.963561 24 1 0 -6.916404 0.550057 -0.738053 25 1 0 -4.823642 1.732586 -1.049226 26 1 0 -2.361574 1.762894 -1.051751 27 1 0 -0.528271 1.884969 0.305583 28 1 0 1.537475 3.036347 0.435964 29 1 0 4.024949 3.070914 0.409875 30 1 0 5.285602 0.969625 0.105724 31 1 0 5.821455 -2.571726 -0.388888 32 1 0 5.962947 -0.926167 -1.068773 33 1 0 5.988293 -1.168991 0.704051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492694 0.1574523 0.1431802 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2805332200 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000041 -0.000000 -0.000003 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) = -785.818125886 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000233 0.000001524 -0.000000242 2 8 0.000000838 -0.000002965 0.000000754 3 6 -0.000002105 0.000001708 0.000000266 4 6 0.000002025 -0.000001407 -0.000000092 5 6 -0.000001107 0.000000556 -0.000001710 6 6 -0.000000173 0.000000143 0.000000809 7 6 -0.000002534 0.000003532 -0.000002938 8 6 0.000010649 0.000000266 -0.000002880 9 8 -0.000001778 -0.000000135 0.000014923 10 1 -0.000004468 0.000001056 -0.000003815 11 6 -0.000001412 -0.000009930 0.000003439 12 7 -0.000001814 0.000004323 -0.000010394 13 6 0.000000379 -0.000003101 0.000004073 14 6 0.000004627 -0.000003915 0.000001009 15 6 0.000002695 -0.000001596 -0.000003673 16 6 -0.000002225 0.000014923 0.000001067 17 6 0.000002364 -0.000002749 0.000004716 18 6 0.000003501 -0.000003001 -0.000002888 19 1 -0.000001533 0.000001129 0.000001476 20 1 -0.000004024 0.000003235 -0.000001426 21 6 -0.000000471 0.000012222 -0.000001035 22 1 0.000001735 -0.000007275 0.000000697 23 1 -0.000000415 -0.000008670 0.000004642 24 1 0.000000050 -0.000006654 -0.000004678 25 1 -0.000003429 0.000001833 0.000001026 26 1 -0.000001574 0.000001567 -0.000002707 27 1 0.000000713 0.000003253 0.000000051 28 1 -0.000000392 -0.000000093 -0.000000196 29 1 -0.000000077 -0.000000326 -0.000000415 30 1 0.000000301 0.000000096 -0.000000076 31 1 -0.000000143 0.000000466 0.000000094 32 1 0.000000274 -0.000000092 0.000000383 33 1 -0.000000712 0.000000075 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014923 RMS 0.000003907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012691 RMS 0.000002936 Search for a local minimum. Step number 31 out of a maximum of 167 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 19 23 24 25 26 27 28 29 30 31 DE= -2.27D-08 DEPred=-2.24D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.64D-02 DXMaxT set to 2.50D-01 ITU= 0 0 0 1 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 1 ITU= 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00423 0.00755 0.01169 0.01587 Eigenvalues --- 0.01725 0.01796 0.01942 0.01955 0.01983 Eigenvalues --- 0.02032 0.02041 0.02082 0.02092 0.02095 Eigenvalues --- 0.02105 0.02118 0.02137 0.02142 0.02160 Eigenvalues --- 0.02174 0.02234 0.02403 0.03205 0.03709 Eigenvalues --- 0.06959 0.07059 0.07132 0.10030 0.10642 Eigenvalues --- 0.15546 0.15884 0.15977 0.15991 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16089 0.16179 0.16420 0.16654 0.20570 Eigenvalues --- 0.21970 0.22013 0.22369 0.23070 0.23505 Eigenvalues --- 0.24074 0.24493 0.24945 0.24997 0.25005 Eigenvalues --- 0.25292 0.29618 0.31390 0.32691 0.33746 Eigenvalues --- 0.33771 0.33797 0.33896 0.34205 0.34343 Eigenvalues --- 0.34618 0.34741 0.34771 0.34907 0.35080 Eigenvalues --- 0.35280 0.35492 0.35519 0.36643 0.38468 Eigenvalues --- 0.40421 0.40908 0.41226 0.42649 0.42842 Eigenvalues --- 0.43026 0.43844 0.44695 0.46099 0.46659 Eigenvalues --- 0.47805 0.48159 0.48877 0.51703 0.52394 Eigenvalues --- 0.63994 0.69955 1.20894 Eigenvalue 1 is 4.37D-05 Eigenvector: D61 D60 D62 D64 D63 1 0.41758 0.41356 0.40959 0.40618 0.40216 D65 D55 D59 D53 D58 1 0.39819 -0.01565 0.01461 -0.01449 0.01419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.25971762D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.47418 -0.33715 -0.26186 0.04265 0.08218 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084823 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67655 0.00000 -0.00000 0.00000 0.00000 2.67655 R2 2.06260 0.00000 0.00000 -0.00000 0.00000 2.06260 R3 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 R4 2.07631 0.00000 0.00000 -0.00000 0.00000 2.07631 R5 2.57454 -0.00000 0.00000 -0.00001 -0.00000 2.57454 R6 2.62900 0.00000 0.00000 0.00000 0.00000 2.62901 R7 2.68307 -0.00000 -0.00001 0.00001 0.00000 2.68307 R8 2.65915 -0.00000 0.00001 -0.00001 -0.00000 2.65915 R9 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R10 2.60842 0.00000 -0.00000 0.00000 0.00000 2.60842 R11 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R12 2.67181 -0.00000 0.00000 -0.00000 0.00000 2.67181 R13 2.05457 -0.00000 0.00000 -0.00000 -0.00000 2.05456 R14 2.67594 -0.00001 -0.00000 -0.00001 -0.00001 2.67593 R15 2.74080 -0.00000 0.00001 -0.00000 0.00000 2.74081 R16 2.53136 0.00001 0.00000 0.00002 0.00002 2.53137 R17 1.88731 -0.00000 -0.00003 0.00001 -0.00002 1.88729 R18 2.44278 -0.00000 -0.00000 -0.00000 -0.00000 2.44278 R19 2.07484 0.00000 0.00001 -0.00001 0.00000 2.07484 R20 2.66047 0.00000 -0.00001 0.00002 0.00001 2.66048 R21 2.65309 -0.00000 0.00007 -0.00003 0.00004 2.65313 R22 2.65334 -0.00000 -0.00005 0.00001 -0.00004 2.65330 R23 2.63378 0.00000 -0.00005 0.00002 -0.00003 2.63375 R24 2.05295 0.00000 0.00002 -0.00002 0.00000 2.05296 R25 2.64607 0.00000 0.00008 -0.00003 0.00005 2.64611 R26 2.05563 -0.00000 0.00002 -0.00002 -0.00000 2.05563 R27 2.65167 -0.00000 -0.00004 -0.00000 -0.00004 2.65162 R28 2.85455 -0.00000 -0.00000 -0.00000 -0.00000 2.85455 R29 2.62736 0.00000 0.00005 -0.00001 0.00004 2.62740 R30 2.05577 0.00000 0.00000 -0.00000 0.00000 2.05577 R31 2.05250 -0.00000 0.00001 -0.00001 -0.00000 2.05250 R32 2.07125 -0.00000 -0.00003 0.00000 -0.00003 2.07122 R33 2.07550 0.00001 0.00003 0.00001 0.00004 2.07553 R34 2.06885 -0.00001 0.00001 -0.00001 -0.00000 2.06885 A1 1.84743 -0.00000 -0.00000 0.00000 -0.00000 1.84743 A2 1.94876 -0.00000 0.00001 -0.00001 -0.00000 1.94876 A3 1.94890 0.00000 -0.00000 0.00001 0.00000 1.94890 A4 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A5 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A6 1.90330 0.00000 -0.00000 0.00000 0.00000 1.90330 A7 2.05788 0.00000 -0.00000 0.00000 -0.00000 2.05788 A8 2.18820 0.00000 0.00000 -0.00001 -0.00000 2.18820 A9 2.00545 0.00000 0.00001 -0.00001 0.00000 2.00545 A10 2.08954 -0.00000 -0.00001 0.00001 -0.00000 2.08953 A11 2.10946 -0.00000 0.00000 -0.00001 -0.00000 2.10946 A12 2.09358 0.00000 -0.00001 0.00001 0.00000 2.09358 A13 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A14 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A15 2.08440 0.00000 0.00000 -0.00000 -0.00000 2.08440 A16 2.10520 0.00000 -0.00000 0.00001 0.00000 2.10520 A17 2.10358 -0.00000 -0.00001 0.00001 -0.00000 2.10358 A18 2.10607 0.00000 0.00001 -0.00000 0.00000 2.10607 A19 2.07354 0.00000 0.00000 -0.00001 -0.00000 2.07353 A20 2.08936 0.00000 0.00000 -0.00000 0.00000 2.08936 A21 2.08486 0.00001 0.00001 0.00000 0.00001 2.08487 A22 2.10897 -0.00001 -0.00001 0.00000 -0.00001 2.10896 A23 2.08085 0.00000 0.00001 -0.00001 0.00000 2.08086 A24 2.05885 0.00001 -0.00000 0.00001 0.00000 2.05885 A25 2.14348 -0.00001 -0.00001 0.00000 -0.00000 2.14348 A26 1.86335 0.00001 -0.00005 0.00008 0.00003 1.86337 A27 2.14223 -0.00001 -0.00001 -0.00000 -0.00001 2.14222 A28 2.02860 0.00001 0.00001 -0.00001 0.00000 2.02861 A29 2.11227 0.00001 -0.00000 0.00001 0.00001 2.11228 A30 2.11655 -0.00000 -0.00005 0.00003 -0.00001 2.11654 A31 2.15598 -0.00000 -0.00004 0.00001 -0.00002 2.15596 A32 2.05783 0.00000 0.00002 0.00000 0.00002 2.05785 A33 2.06868 0.00000 0.00002 -0.00002 0.00000 2.06869 A34 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A35 2.09299 -0.00000 -0.00002 -0.00001 -0.00003 2.09296 A36 2.08948 0.00000 0.00002 0.00001 0.00003 2.08951 A37 2.12023 0.00000 -0.00001 0.00001 -0.00000 2.12023 A38 2.07950 0.00000 0.00001 0.00001 0.00002 2.07952 A39 2.08336 -0.00000 0.00000 -0.00002 -0.00002 2.08334 A40 2.05535 -0.00000 0.00001 -0.00001 -0.00000 2.05535 A41 2.11717 0.00000 -0.00010 0.00005 -0.00005 2.11712 A42 2.11066 -0.00000 0.00009 -0.00004 0.00005 2.11071 A43 2.11725 -0.00000 0.00000 -0.00000 0.00000 2.11725 A44 2.08441 0.00000 0.00002 -0.00001 0.00002 2.08443 A45 2.08148 -0.00000 -0.00003 0.00001 -0.00002 2.08146 A46 2.10432 0.00000 -0.00001 0.00001 -0.00000 2.10432 A47 2.07110 0.00000 0.00003 -0.00001 0.00002 2.07113 A48 2.10769 -0.00000 -0.00002 -0.00000 -0.00002 2.10767 A49 1.94651 0.00000 0.00000 0.00003 0.00004 1.94655 A50 1.94301 0.00000 -0.00002 -0.00002 -0.00004 1.94298 A51 1.94540 -0.00000 0.00001 -0.00001 0.00001 1.94540 A52 1.86789 -0.00000 0.00000 -0.00002 -0.00002 1.86788 A53 1.88327 0.00000 0.00007 0.00001 0.00007 1.88335 A54 1.87402 -0.00000 -0.00007 0.00000 -0.00007 1.87396 D1 -3.14038 0.00000 0.00001 0.00006 0.00007 -3.14031 D2 -1.06680 0.00000 0.00001 0.00006 0.00007 -1.06673 D3 1.06922 0.00000 0.00001 0.00006 0.00007 1.06929 D4 -0.00227 -0.00000 -0.00005 -0.00003 -0.00008 -0.00235 D5 3.13932 -0.00000 -0.00008 0.00000 -0.00007 3.13925 D6 -3.14079 0.00000 -0.00001 0.00002 0.00001 -3.14078 D7 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D8 0.00080 -0.00000 0.00002 -0.00001 0.00000 0.00080 D9 3.14139 0.00000 0.00003 -0.00002 0.00001 3.14140 D10 -3.14073 -0.00000 -0.00000 -0.00002 -0.00003 -3.14075 D11 0.00257 -0.00000 -0.00006 0.00006 0.00000 0.00258 D12 0.00087 -0.00000 -0.00003 0.00001 -0.00002 0.00085 D13 -3.13902 -0.00000 -0.00008 0.00009 0.00001 -3.13901 D14 -0.00048 0.00000 -0.00001 0.00002 0.00001 -0.00047 D15 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D16 -3.14108 0.00000 -0.00002 0.00003 0.00001 -3.14107 D17 0.00029 -0.00000 -0.00001 0.00000 -0.00001 0.00028 D18 -0.00152 -0.00000 0.00001 -0.00003 -0.00001 -0.00154 D19 -3.14157 -0.00000 -0.00003 0.00001 -0.00002 3.14159 D20 3.14030 0.00000 0.00001 -0.00000 0.00000 3.14030 D21 0.00024 -0.00000 -0.00004 0.00003 -0.00000 0.00024 D22 0.00318 -0.00000 -0.00002 0.00002 -0.00000 0.00318 D23 -3.13987 -0.00000 -0.00003 0.00002 -0.00001 -3.13988 D24 -3.13992 -0.00000 0.00002 -0.00002 0.00000 -3.13992 D25 0.00021 -0.00000 0.00001 -0.00001 -0.00000 0.00021 D26 -0.00283 0.00000 0.00003 -0.00001 0.00002 -0.00281 D27 3.13697 0.00000 0.00009 -0.00010 -0.00001 3.13696 D28 3.14025 0.00000 0.00004 -0.00001 0.00003 3.14027 D29 -0.00314 0.00000 0.00010 -0.00010 -0.00000 -0.00314 D30 -3.13357 -0.00000 0.00002 -0.00005 -0.00003 -3.13360 D31 -0.00609 0.00000 -0.00001 0.00006 0.00006 -0.00604 D32 0.00654 -0.00000 0.00001 -0.00005 -0.00004 0.00651 D33 3.13402 0.00000 -0.00001 0.00006 0.00005 3.13407 D34 3.13466 -0.00000 0.00011 -0.00011 -0.00000 3.13466 D35 -0.00516 0.00000 0.00005 -0.00003 0.00002 -0.00513 D36 -3.09575 0.00000 0.00004 -0.00000 0.00004 -3.09571 D37 0.06062 -0.00000 0.00007 -0.00012 -0.00005 0.06056 D38 0.59847 0.00000 -0.00006 0.00007 0.00001 0.59848 D39 -2.58366 -0.00000 -0.00007 -0.00001 -0.00008 -2.58374 D40 3.12868 -0.00000 0.00001 -0.00005 -0.00004 3.12864 D41 0.02920 0.00000 0.00012 -0.00008 0.00004 0.02924 D42 0.02787 0.00000 0.00002 0.00004 0.00005 0.02792 D43 -3.07161 0.00000 0.00012 0.00000 0.00013 -3.07149 D44 -3.14003 0.00000 -0.00002 0.00006 0.00004 -3.14000 D45 0.01384 -0.00000 -0.00003 0.00002 -0.00002 0.01382 D46 -0.03691 -0.00000 -0.00003 -0.00002 -0.00005 -0.03696 D47 3.11697 -0.00000 -0.00004 -0.00006 -0.00010 3.11686 D48 -0.00139 0.00000 0.00004 -0.00003 0.00001 -0.00138 D49 -3.12827 0.00000 0.00007 -0.00002 0.00004 -3.12822 D50 3.09818 -0.00000 -0.00007 0.00000 -0.00007 3.09811 D51 -0.02870 -0.00000 -0.00004 0.00001 -0.00003 -0.02873 D52 -0.01620 -0.00000 -0.00008 0.00001 -0.00008 -0.01628 D53 3.12386 -0.00000 -0.00026 -0.00008 -0.00034 3.12352 D54 3.11064 -0.00000 -0.00011 -0.00000 -0.00011 3.11053 D55 -0.03248 -0.00001 -0.00028 -0.00009 -0.00037 -0.03285 D56 0.00708 0.00000 0.00007 0.00001 0.00008 0.00717 D57 -3.12476 0.00000 0.00008 0.00004 0.00012 -3.12464 D58 -3.13299 0.00001 0.00025 0.00010 0.00035 -3.13264 D59 0.01835 0.00001 0.00026 0.00012 0.00038 0.01873 D60 2.40093 0.00000 0.00334 0.00006 0.00341 2.40434 D61 -1.79727 0.00000 0.00334 0.00005 0.00339 -1.79388 D62 0.29475 -0.00000 0.00325 0.00004 0.00328 0.29803 D63 -0.74224 0.00000 0.00316 -0.00003 0.00313 -0.73910 D64 1.34275 -0.00000 0.00316 -0.00004 0.00311 1.34587 D65 -2.84842 -0.00000 0.00307 -0.00006 0.00301 -2.84541 D66 0.01969 -0.00000 -0.00002 -0.00000 -0.00002 0.01967 D67 -3.13445 0.00000 -0.00000 0.00004 0.00004 -3.13441 D68 -3.13164 -0.00000 -0.00003 -0.00003 -0.00006 -3.13169 D69 -0.00259 0.00000 -0.00001 0.00001 0.00000 -0.00258 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006239 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-5.411132D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094186 0.259107 -0.041365 2 8 0 0.049753 0.221491 1.373810 3 6 0 1.222434 0.043678 2.044107 4 6 0 2.472755 -0.108410 1.453314 5 6 0 3.625736 -0.287883 2.239780 6 6 0 3.523976 -0.314078 3.616091 7 6 0 2.267806 -0.159891 4.246383 8 6 0 1.104650 0.018954 3.458818 9 8 0 -0.116236 0.165684 3.990127 10 1 0 -0.006762 0.116203 4.981587 11 6 0 2.188003 -0.189007 5.694266 12 7 0 1.072755 -0.063151 6.335636 13 6 0 1.037525 -0.041220 7.742888 14 6 0 2.048564 0.525554 8.535170 15 6 0 1.937720 0.523994 9.924472 16 6 0 0.827060 -0.034610 10.568781 17 6 0 -0.187985 -0.579118 9.767468 18 6 0 -0.094325 -0.574190 8.380277 19 1 0 -0.888423 -0.992175 7.768406 20 1 0 -1.070446 -1.005848 10.239290 21 6 0 0.721840 -0.054781 12.075539 22 1 0 -0.289178 0.202526 12.411617 23 1 0 0.950983 -1.050438 12.478624 24 1 0 1.419628 0.652493 12.535335 25 1 0 2.726305 0.979495 10.519408 26 1 0 2.903062 1.002688 8.063586 27 1 0 3.134812 -0.339148 6.229548 28 1 0 4.407178 -0.452036 4.234952 29 1 0 4.589712 -0.404930 1.754249 30 1 0 2.567002 -0.090308 0.373379 31 1 0 -0.936451 0.408662 -0.368102 32 1 0 0.714239 1.089798 -0.405619 33 1 0 0.474328 -0.682756 -0.460415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416371 0.000000 3 C 2.380870 1.362387 0.000000 4 C 2.833147 2.446650 1.391211 0.000000 5 C 4.239653 3.714434 2.433943 1.407161 0.000000 6 C 5.046681 4.169519 2.810021 2.413498 1.380317 7 C 4.825449 3.649231 2.446275 2.801051 2.426275 8 C 3.651026 2.345440 1.419822 2.431045 2.817104 9 O 4.038060 2.622171 2.365146 3.635027 4.155934 10 H 5.025998 3.609755 3.185118 4.318236 4.569007 11 C 6.122282 4.838074 3.782873 4.251265 3.743037 12 N 6.459689 5.074177 4.295468 5.079283 4.831589 13 C 7.846953 6.450571 5.702413 6.451600 6.086368 14 C 8.800427 7.441288 6.561143 7.122817 6.540725 15 C 10.138377 8.761835 7.927326 8.511564 7.909680 16 C 10.639481 9.231321 8.534197 9.263126 8.790278 17 C 9.848626 8.435104 7.875751 8.742211 8.443658 18 C 8.464866 7.052974 6.500974 7.402004 7.185160 19 H 7.970178 6.576018 6.188401 7.208255 7.172123 20 H 10.423452 9.019864 8.574371 9.515937 9.303858 21 C 12.137209 10.726371 10.044398 10.765698 10.258124 22 H 12.459009 11.043025 10.478333 11.305280 10.910239 23 H 12.617413 11.213693 10.495234 11.169632 10.609888 24 H 12.652467 11.253531 10.510729 11.157923 10.571172 25 H 10.907654 9.559313 8.658412 9.134653 8.424218 26 H 8.610047 7.314693 6.322842 6.716799 6.008705 27 H 6.994831 5.780147 4.617538 4.827418 4.020184 28 H 6.115105 5.256132 3.897195 3.405522 2.149026 29 H 4.886198 4.598735 3.409373 2.158702 1.085676 30 H 2.531585 2.726651 2.148755 1.084191 2.154856 31 H 1.091484 2.010445 3.257722 3.899693 5.300921 32 H 1.098724 2.088508 2.711787 2.825547 4.168088 33 H 1.098734 2.088614 2.712932 2.825941 4.168734 6 7 8 9 10 6 C 0.000000 7 C 1.413862 0.000000 8 C 2.447199 1.416042 0.000000 9 O 3.690693 2.419777 1.339545 0.000000 10 H 3.809965 2.406327 1.887728 0.998712 0.000000 11 C 2.473718 1.450373 2.492815 2.887804 2.327672 12 N 3.669792 2.408835 2.878166 2.639598 1.740969 13 C 4.825696 3.708534 4.285018 3.931563 2.956366 14 C 5.203763 4.348746 5.188155 5.047106 4.125516 15 C 6.558524 5.728643 6.538635 6.289959 5.327234 16 C 7.462664 6.485689 7.115581 6.648956 5.651083 17 C 7.189460 6.057147 6.467430 5.825594 4.839521 18 C 5.988091 4.779162 5.100011 4.452113 3.469208 19 H 6.096786 4.801991 4.854613 4.026450 3.126050 20 H 8.090367 6.911911 7.194169 6.429234 5.480317 21 C 8.915238 7.981024 8.625535 8.131720 7.133320 22 H 9.600432 8.563910 9.062508 8.423346 7.435896 23 H 9.257808 8.384324 9.084278 8.641325 7.647476 24 H 9.214958 8.371744 9.104051 8.695772 7.705927 25 H 7.068620 6.392125 7.307826 7.167554 6.235574 26 H 4.679702 4.040566 5.040426 5.139047 4.330317 27 H 2.642392 2.171814 3.453511 3.979845 3.410900 28 H 1.087229 2.159257 3.425041 4.571957 4.512563 29 H 2.147209 3.414971 3.902678 5.241249 5.640467 30 H 3.388371 3.885167 3.416189 4.510672 5.282281 31 H 6.024248 5.646591 4.354685 4.441391 5.437741 32 H 5.102906 5.061266 4.029020 4.567960 5.521749 33 H 5.104330 5.063980 4.031140 4.569019 5.521337 11 12 13 14 15 11 C 0.000000 12 N 1.292661 0.000000 13 C 2.354208 1.407864 0.000000 14 C 2.932708 2.477241 1.403974 0.000000 15 C 4.297169 3.738001 2.426753 1.393718 0.000000 16 C 5.063289 4.240365 2.833727 2.437505 1.400263 17 C 4.731646 3.692310 2.426959 2.782266 2.400026 18 C 3.545707 2.409106 1.404068 2.413587 2.778445 19 H 3.796252 2.600410 2.148078 3.393717 3.864515 20 H 5.651722 4.551978 3.406769 3.870070 3.389483 21 C 6.548916 5.750626 4.344158 3.825075 2.537801 22 H 7.170252 6.232414 4.859689 4.538306 3.353849 23 H 6.949805 6.223011 4.842851 4.386259 3.158508 24 H 6.935326 6.250499 4.857447 4.051296 2.664871 25 H 4.993712 4.617930 3.406303 2.145366 1.087794 26 H 2.746839 2.733467 2.161671 1.086378 2.150333 27 H 1.097960 2.083148 2.603377 2.691381 3.978757 28 H 2.668992 3.960111 4.881490 5.001061 6.278654 29 H 4.619369 5.785751 6.972383 7.300967 8.639937 30 H 5.335281 6.146709 7.526711 8.201396 9.591494 31 H 6.846293 7.014244 8.359853 9.391071 10.686967 32 H 6.404367 6.848529 8.232976 9.057400 10.417669 33 H 6.407852 6.850426 8.247602 9.211882 10.556687 16 17 18 19 20 16 C 0.000000 17 C 1.403178 0.000000 18 C 2.435087 1.390358 0.000000 19 H 3.420806 2.158119 1.086135 0.000000 20 H 2.156942 1.087867 2.143612 2.477618 0.000000 21 C 1.510562 2.535726 3.819801 4.692873 2.736536 22 H 2.167548 2.759118 4.110104 4.831750 2.605676 23 H 2.166740 2.978214 4.256281 5.056972 3.017081 24 H 2.165775 3.429632 4.589261 5.545777 3.771258 25 H 2.153596 3.389361 3.865976 4.951944 4.293643 26 H 3.414934 3.867802 3.401642 4.294411 4.955469 27 H 4.924165 4.859571 3.886927 4.356713 5.848651 28 H 7.287583 7.193079 6.120634 6.389087 8.146358 29 H 9.591176 9.331045 8.116225 8.156280 10.217359 30 H 10.342956 9.801928 8.451463 8.212171 10.554879 31 H 11.087014 10.211057 8.843603 8.256356 10.702129 32 H 11.032429 10.348477 8.978563 8.585908 10.995041 33 H 11.053853 10.249828 8.859626 8.346635 10.815471 21 22 23 24 25 21 C 0.000000 22 H 1.096044 0.000000 23 H 1.098324 1.764201 0.000000 24 H 1.094786 1.771382 1.767149 0.000000 25 H 2.740283 3.643799 3.333305 2.424520 0.000000 26 H 4.687403 5.453075 5.245808 4.724379 2.462284 27 H 6.330791 7.087671 6.657777 6.609702 4.506506 28 H 8.672619 9.452092 8.958878 8.890545 6.661005 29 H 11.027787 11.736782 11.343247 11.287134 9.067355 30 H 11.846791 12.375891 12.250320 12.238521 10.203517 31 H 12.562202 12.797760 13.066360 13.119042 11.501283 32 H 12.533532 12.887033 13.062939 12.967540 11.109311 33 H 12.554113 12.925009 12.953035 13.098320 11.330974 26 27 28 29 30 26 H 0.000000 27 H 2.284277 0.000000 28 H 4.363143 2.368559 0.000000 29 H 6.680861 4.706311 2.487856 0.000000 30 H 7.774758 5.888892 4.292883 2.469240 0.000000 31 H 9.283754 7.788670 7.105159 5.975348 3.615653 32 H 8.747912 7.206004 6.127802 4.681723 2.330712 33 H 9.022087 7.207763 6.129193 4.681700 2.329269 31 32 33 31 H 0.000000 32 H 1.786094 0.000000 33 H 1.786060 1.789556 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555381 -1.523439 -0.241576 2 8 0 4.139804 -1.483579 -0.215897 3 6 0 3.539001 -0.273097 -0.043078 4 6 0 4.201845 0.939842 0.114674 5 6 0 3.483897 2.137571 0.288165 6 6 0 2.103798 2.117894 0.302718 7 6 0 1.401195 0.901466 0.142532 8 6 0 2.119629 -0.306485 -0.030327 9 8 0 1.517868 -1.493581 -0.182204 10 1 0 0.534297 -1.325304 -0.141009 11 6 0 -0.049065 0.907965 0.159417 12 7 0 -0.754579 -0.167131 0.027544 13 6 0 -2.161198 -0.118553 -0.006249 14 6 0 -2.887103 0.937873 -0.579107 15 6 0 -4.280504 0.909903 -0.589301 16 6 0 -4.994451 -0.160478 -0.036760 17 6 0 -4.259580 -1.221439 0.513907 18 6 0 -2.869282 -1.210497 0.520707 19 1 0 -2.309297 -2.039622 0.943383 20 1 0 -4.786662 -2.074283 0.936159 21 6 0 -6.504917 -0.175846 -0.029329 22 1 0 -6.898378 -1.165058 -0.290020 23 1 0 -6.902035 0.076822 0.963027 24 1 0 -6.916393 0.548106 -0.740059 25 1 0 -4.823595 1.732519 -1.049354 26 1 0 -2.361499 1.762820 -1.051778 27 1 0 -0.528304 1.884942 0.305574 28 1 0 1.537448 3.036350 0.435955 29 1 0 4.024927 3.070939 0.409831 30 1 0 5.285590 0.969657 0.105715 31 1 0 5.821460 -2.571684 -0.388950 32 1 0 5.962881 -0.926115 -1.068826 33 1 0 5.988350 -1.168960 0.703993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492717 0.1574532 0.1431808 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2818161793 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000021 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) = -785.818125894 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000131 0.000001642 -0.000000199 2 8 0.000000261 -0.000001992 0.000000316 3 6 -0.000001349 0.000001540 0.000000241 4 6 0.000000366 0.000000022 0.000000086 5 6 -0.000000397 -0.000000392 -0.000000182 6 6 0.000000026 0.000000046 0.000000694 7 6 0.000000593 0.000001030 0.000000100 8 6 0.000000324 -0.000001478 -0.000000483 9 8 -0.000000490 0.000001233 -0.000001045 10 1 0.000000467 -0.000000079 0.000002489 11 6 0.000001060 -0.000002104 -0.000000860 12 7 -0.000001659 0.000000059 -0.000002722 13 6 0.000004847 0.000004578 0.000002100 14 6 -0.000001040 -0.000003557 -0.000005446 15 6 -0.000003739 -0.000002864 0.000003683 16 6 0.000009691 0.000009684 0.000001401 17 6 -0.000003642 -0.000003113 -0.000003954 18 6 -0.000002037 -0.000003312 0.000004145 19 1 0.000000004 0.000000502 -0.000000045 20 1 -0.000000738 0.000001615 -0.000000242 21 6 -0.000001905 0.000002477 -0.000000857 22 1 0.000000879 -0.000002153 -0.000000205 23 1 0.000000190 -0.000002687 0.000000967 24 1 0.000000230 -0.000001880 -0.000000747 25 1 -0.000000815 0.000000660 0.000000181 26 1 -0.000000430 0.000000113 0.000000563 27 1 -0.000000099 0.000000269 -0.000000321 28 1 0.000000143 0.000000122 -0.000000115 29 1 -0.000000082 -0.000000155 0.000000065 30 1 -0.000000147 -0.000000182 0.000000073 31 1 -0.000000058 0.000000453 0.000000117 32 1 0.000000054 -0.000000100 0.000000090 33 1 -0.000000377 0.000000002 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009691 RMS 0.000002166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004909 RMS 0.000001244 Search for a local minimum. Step number 32 out of a maximum of 167 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 19 23 24 25 26 27 28 29 30 31 32 DE= -8.00D-09 DEPred=-5.41D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.95D-03 DXMaxT set to 2.50D-01 ITU= 0 0 0 0 1 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 0 ITU= 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00419 0.00754 0.01165 0.01489 Eigenvalues --- 0.01728 0.01792 0.01799 0.01944 0.01980 Eigenvalues --- 0.02016 0.02041 0.02083 0.02089 0.02093 Eigenvalues --- 0.02101 0.02106 0.02136 0.02139 0.02161 Eigenvalues --- 0.02196 0.02235 0.02282 0.03221 0.03863 Eigenvalues --- 0.06769 0.07076 0.07186 0.10030 0.10642 Eigenvalues --- 0.15688 0.15884 0.15968 0.15990 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16038 0.16196 0.16426 0.16653 0.20709 Eigenvalues --- 0.21969 0.22076 0.22480 0.23153 0.23501 Eigenvalues --- 0.24100 0.24647 0.24946 0.24996 0.25038 Eigenvalues --- 0.25311 0.29774 0.31367 0.32744 0.33614 Eigenvalues --- 0.33766 0.33793 0.33888 0.33966 0.34334 Eigenvalues --- 0.34618 0.34712 0.34760 0.34904 0.35081 Eigenvalues --- 0.35280 0.35493 0.35539 0.36622 0.39125 Eigenvalues --- 0.40435 0.40891 0.41604 0.42778 0.43021 Eigenvalues --- 0.43214 0.43983 0.44796 0.46134 0.46958 Eigenvalues --- 0.48157 0.48562 0.49031 0.51940 0.52381 Eigenvalues --- 0.63954 0.70026 1.16616 Eigenvalue 1 is 3.71D-05 Eigenvector: D61 D60 D62 D64 D63 1 -0.41895 -0.41598 -0.41034 -0.40430 -0.40132 D65 D55 D59 D53 D58 1 -0.39568 0.01996 -0.01938 0.01853 -0.01841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.95598492D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76481 -0.76481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064542 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67655 0.00000 0.00000 -0.00000 0.00000 2.67655 R2 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R3 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 R4 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R5 2.57454 -0.00000 -0.00000 0.00000 -0.00000 2.57454 R6 2.62901 0.00000 0.00000 -0.00000 0.00000 2.62901 R7 2.68307 -0.00000 0.00000 -0.00000 -0.00000 2.68307 R8 2.65915 0.00000 -0.00000 0.00000 0.00000 2.65915 R9 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R10 2.60842 0.00000 0.00000 -0.00000 0.00000 2.60842 R11 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 R12 2.67181 -0.00000 0.00000 -0.00000 -0.00000 2.67181 R13 2.05456 0.00000 -0.00000 0.00000 0.00000 2.05456 R14 2.67593 -0.00000 -0.00001 0.00001 -0.00000 2.67593 R15 2.74081 -0.00000 0.00000 -0.00000 -0.00000 2.74081 R16 2.53137 0.00000 0.00001 -0.00001 0.00000 2.53138 R17 1.88729 0.00000 -0.00002 0.00002 0.00000 1.88729 R18 2.44278 0.00000 -0.00000 0.00000 0.00000 2.44278 R19 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 R20 2.66048 0.00000 0.00001 -0.00000 0.00000 2.66048 R21 2.65313 -0.00000 0.00003 -0.00002 0.00001 2.65314 R22 2.65330 0.00000 -0.00003 0.00001 -0.00001 2.65329 R23 2.63375 0.00000 -0.00003 0.00001 -0.00002 2.63373 R24 2.05296 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R25 2.64611 -0.00000 0.00004 -0.00002 0.00001 2.64613 R26 2.05563 -0.00000 -0.00000 0.00000 0.00000 2.05563 R27 2.65162 0.00000 -0.00003 0.00002 -0.00001 2.65161 R28 2.85455 -0.00000 -0.00000 -0.00000 -0.00001 2.85454 R29 2.62740 -0.00000 0.00003 -0.00001 0.00001 2.62741 R30 2.05577 -0.00000 0.00000 -0.00000 -0.00000 2.05577 R31 2.05250 -0.00000 -0.00000 -0.00000 -0.00000 2.05250 R32 2.07122 -0.00000 -0.00002 0.00000 -0.00002 2.07120 R33 2.07553 0.00000 0.00003 -0.00001 0.00002 2.07555 R34 2.06885 -0.00000 -0.00000 0.00001 0.00000 2.06885 A1 1.84743 -0.00000 -0.00000 0.00000 -0.00000 1.84743 A2 1.94876 0.00000 -0.00000 0.00000 0.00000 1.94876 A3 1.94890 -0.00000 0.00000 -0.00000 -0.00000 1.94890 A4 1.90714 0.00000 0.00000 0.00000 0.00000 1.90715 A5 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A6 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A7 2.05788 0.00000 -0.00000 0.00000 0.00000 2.05788 A8 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 A9 2.00545 0.00000 0.00000 -0.00000 0.00000 2.00545 A10 2.08953 -0.00000 -0.00000 -0.00000 -0.00000 2.08953 A11 2.10946 0.00000 -0.00000 0.00000 0.00000 2.10946 A12 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A13 2.08015 -0.00000 -0.00000 0.00000 -0.00000 2.08015 A14 2.09358 0.00000 -0.00000 0.00000 0.00000 2.09358 A15 2.08440 0.00000 -0.00000 0.00000 0.00000 2.08440 A16 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A17 2.10358 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A18 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A19 2.07353 0.00000 -0.00000 0.00000 0.00000 2.07354 A20 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A21 2.08487 0.00000 0.00001 -0.00000 0.00000 2.08487 A22 2.10896 -0.00000 -0.00001 0.00000 -0.00001 2.10895 A23 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A24 2.05885 0.00000 0.00000 -0.00000 -0.00000 2.05885 A25 2.14348 -0.00000 -0.00000 0.00000 -0.00000 2.14348 A26 1.86337 -0.00000 0.00002 -0.00003 -0.00001 1.86337 A27 2.14222 -0.00000 -0.00001 -0.00000 -0.00001 2.14221 A28 2.02861 0.00000 0.00000 -0.00000 0.00000 2.02861 A29 2.11228 0.00000 0.00001 0.00000 0.00001 2.11228 A30 2.11654 0.00000 -0.00001 0.00001 0.00000 2.11654 A31 2.15596 0.00000 -0.00002 0.00002 0.00000 2.15596 A32 2.05785 -0.00000 0.00001 -0.00002 -0.00000 2.05784 A33 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A34 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A35 2.09296 0.00000 -0.00002 0.00002 -0.00001 2.09296 A36 2.08951 -0.00000 0.00002 -0.00002 0.00000 2.08951 A37 2.12023 0.00000 -0.00000 -0.00000 -0.00000 2.12023 A38 2.07952 0.00000 0.00001 -0.00001 0.00001 2.07953 A39 2.08334 -0.00000 -0.00001 0.00001 -0.00001 2.08334 A40 2.05535 0.00000 -0.00000 0.00000 0.00000 2.05535 A41 2.11712 0.00000 -0.00004 0.00002 -0.00002 2.11710 A42 2.11071 -0.00000 0.00004 -0.00002 0.00002 2.11073 A43 2.11725 -0.00000 0.00000 -0.00000 -0.00000 2.11725 A44 2.08443 0.00000 0.00001 -0.00001 0.00001 2.08443 A45 2.08146 -0.00000 -0.00001 0.00001 -0.00001 2.08146 A46 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A47 2.07113 -0.00000 0.00002 -0.00001 0.00001 2.07114 A48 2.10767 0.00000 -0.00002 0.00001 -0.00001 2.10766 A49 1.94655 0.00000 0.00003 -0.00001 0.00001 1.94656 A50 1.94298 -0.00000 -0.00003 0.00000 -0.00003 1.94295 A51 1.94540 0.00000 0.00000 0.00001 0.00001 1.94541 A52 1.86788 -0.00000 -0.00001 0.00002 0.00000 1.86788 A53 1.88335 0.00000 0.00006 -0.00002 0.00004 1.88339 A54 1.87396 -0.00000 -0.00005 0.00001 -0.00004 1.87391 D1 -3.14031 0.00000 0.00005 0.00003 0.00008 -3.14023 D2 -1.06673 0.00000 0.00005 0.00003 0.00009 -1.06665 D3 1.06929 0.00000 0.00006 0.00003 0.00009 1.06938 D4 -0.00235 -0.00000 -0.00006 -0.00004 -0.00010 -0.00245 D5 3.13925 -0.00000 -0.00006 -0.00003 -0.00009 3.13916 D6 -3.14078 -0.00000 0.00001 -0.00001 0.00000 -3.14078 D7 -0.00018 -0.00000 0.00001 -0.00002 -0.00000 -0.00019 D8 0.00080 -0.00000 0.00000 -0.00001 -0.00001 0.00079 D9 3.14140 -0.00000 0.00001 -0.00002 -0.00001 3.14138 D10 -3.14075 0.00000 -0.00002 0.00002 0.00001 -3.14075 D11 0.00258 -0.00000 0.00000 -0.00002 -0.00002 0.00256 D12 0.00085 0.00000 -0.00001 0.00003 0.00001 0.00086 D13 -3.13901 -0.00000 0.00001 -0.00002 -0.00001 -3.13902 D14 -0.00047 -0.00000 0.00001 -0.00001 -0.00000 -0.00047 D15 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D16 -3.14107 0.00000 0.00001 -0.00000 0.00000 -3.14107 D17 0.00028 0.00000 -0.00001 0.00001 0.00000 0.00028 D18 -0.00154 0.00000 -0.00001 0.00002 0.00001 -0.00153 D19 3.14159 0.00000 -0.00002 0.00002 0.00001 -3.14159 D20 3.14030 0.00000 0.00000 0.00000 0.00001 3.14031 D21 0.00024 0.00000 -0.00000 0.00001 0.00001 0.00025 D22 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D23 -3.13988 -0.00000 -0.00001 -0.00000 -0.00001 -3.13989 D24 -3.13992 -0.00000 0.00000 -0.00001 -0.00000 -3.13992 D25 0.00021 -0.00000 -0.00000 -0.00001 -0.00001 0.00020 D26 -0.00281 -0.00000 0.00002 -0.00002 -0.00001 -0.00282 D27 3.13696 0.00000 -0.00001 0.00003 0.00002 3.13698 D28 3.14027 0.00000 0.00002 -0.00002 -0.00000 3.14027 D29 -0.00314 0.00000 -0.00000 0.00003 0.00003 -0.00312 D30 -3.13360 -0.00000 -0.00002 0.00002 -0.00000 -3.13361 D31 -0.00604 0.00000 0.00004 -0.00004 0.00001 -0.00603 D32 0.00651 -0.00000 -0.00003 0.00002 -0.00001 0.00650 D33 3.13407 0.00000 0.00004 -0.00004 0.00000 3.13408 D34 3.13466 0.00000 -0.00000 0.00001 0.00000 3.13466 D35 -0.00513 -0.00000 0.00002 -0.00004 -0.00002 -0.00516 D36 -3.09571 0.00000 0.00003 -0.00004 -0.00001 -3.09572 D37 0.06056 -0.00000 -0.00004 0.00002 -0.00002 0.06054 D38 0.59848 -0.00000 0.00001 -0.00008 -0.00007 0.59841 D39 -2.58374 -0.00000 -0.00006 -0.00000 -0.00007 -2.58381 D40 3.12864 0.00000 -0.00003 0.00004 0.00001 3.12865 D41 0.02924 0.00000 0.00003 0.00002 0.00005 0.02929 D42 0.02792 -0.00000 0.00004 -0.00003 0.00001 0.02792 D43 -3.07149 0.00000 0.00010 -0.00005 0.00004 -3.07144 D44 -3.14000 -0.00000 0.00003 -0.00004 -0.00001 -3.14000 D45 0.01382 -0.00000 -0.00001 -0.00003 -0.00004 0.01378 D46 -0.03696 0.00000 -0.00004 0.00004 -0.00000 -0.03696 D47 3.11686 -0.00000 -0.00008 0.00004 -0.00003 3.11683 D48 -0.00138 0.00000 0.00001 0.00001 0.00002 -0.00136 D49 -3.12822 0.00000 0.00003 -0.00000 0.00003 -3.12819 D50 3.09811 -0.00000 -0.00005 0.00003 -0.00002 3.09809 D51 -0.02873 -0.00000 -0.00003 0.00002 -0.00001 -0.02874 D52 -0.01628 -0.00000 -0.00006 0.00001 -0.00005 -0.01632 D53 3.12352 -0.00000 -0.00026 0.00005 -0.00021 3.12331 D54 3.11053 -0.00000 -0.00008 0.00002 -0.00006 3.11047 D55 -0.03285 -0.00000 -0.00029 0.00006 -0.00022 -0.03307 D56 0.00717 0.00000 0.00006 -0.00001 0.00005 0.00721 D57 -3.12464 0.00000 0.00009 -0.00003 0.00006 -3.12458 D58 -3.13264 0.00000 0.00026 -0.00005 0.00021 -3.13243 D59 0.01873 0.00000 0.00029 -0.00006 0.00023 0.01896 D60 2.40434 0.00000 0.00261 -0.00002 0.00259 2.40693 D61 -1.79388 0.00000 0.00259 -0.00001 0.00258 -1.79129 D62 0.29803 -0.00000 0.00251 0.00001 0.00252 0.30055 D63 -0.73910 0.00000 0.00240 0.00002 0.00242 -0.73668 D64 1.34587 -0.00000 0.00238 0.00003 0.00242 1.34828 D65 -2.84541 -0.00000 0.00230 0.00005 0.00235 -2.84306 D66 0.01967 -0.00000 -0.00001 -0.00001 -0.00003 0.01964 D67 -3.13441 -0.00000 0.00003 -0.00002 0.00001 -3.13440 D68 -3.13169 -0.00000 -0.00004 0.00000 -0.00004 -3.13174 D69 -0.00258 -0.00000 0.00000 -0.00001 -0.00001 -0.00259 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004732 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-1.657030D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094211 0.259211 -0.041355 2 8 0 0.049767 0.221510 1.373816 3 6 0 1.222439 0.043640 2.044113 4 6 0 2.472751 -0.108542 1.453322 5 6 0 3.625722 -0.288068 2.239790 6 6 0 3.523968 -0.314220 3.616103 7 6 0 2.267806 -0.159946 4.246390 8 6 0 1.104660 0.018947 3.458824 9 8 0 -0.116213 0.165780 3.990136 10 1 0 -0.006730 0.116308 4.981596 11 6 0 2.187995 -0.189029 5.694273 12 7 0 1.072747 -0.063088 6.335626 13 6 0 1.037495 -0.041137 7.742879 14 6 0 2.048603 0.525504 8.535178 15 6 0 1.937740 0.523963 9.924471 16 6 0 0.826999 -0.034513 10.568768 17 6 0 -0.188118 -0.578853 9.767443 18 6 0 -0.094435 -0.573945 8.380246 19 1 0 -0.888598 -0.991795 7.768370 20 1 0 -1.070667 -1.005423 10.239246 21 6 0 0.721900 -0.054893 12.075528 22 1 0 -0.289694 0.200023 12.411659 23 1 0 0.953423 -1.050013 12.478605 24 1 0 1.418078 0.653991 12.535288 25 1 0 2.726358 0.979384 10.519423 26 1 0 2.903153 1.002552 8.063601 27 1 0 3.134793 -0.339209 6.229562 28 1 0 4.407164 -0.452210 4.234965 29 1 0 4.589690 -0.405188 1.754259 30 1 0 2.566996 -0.090478 0.373386 31 1 0 -0.936409 0.408887 -0.368089 32 1 0 0.714348 1.089863 -0.405554 33 1 0 0.474262 -0.682664 -0.460462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416371 0.000000 3 C 2.380871 1.362386 0.000000 4 C 2.833152 2.446652 1.391212 0.000000 5 C 4.239658 3.714436 2.433945 1.407162 0.000000 6 C 5.046687 4.169523 2.810027 2.413499 1.380317 7 C 4.825450 3.649230 2.446275 2.801048 2.426271 8 C 3.651025 2.345439 1.419820 2.431041 2.817101 9 O 4.038060 2.622171 2.365146 3.635025 4.155932 10 H 5.025997 3.609755 3.185113 4.318228 4.568996 11 C 6.122277 4.838068 3.782869 4.251262 3.743036 12 N 6.459667 5.074154 4.295449 5.079268 4.831580 13 C 7.846929 6.450546 5.702397 6.451591 6.086369 14 C 8.800425 7.441294 6.561149 7.122822 6.540727 15 C 10.138363 8.761827 7.927321 8.511561 7.909678 16 C 10.639453 9.231292 8.534179 9.263116 8.790279 17 C 9.848583 8.435054 7.875722 8.742198 8.443666 18 C 8.464816 7.052914 6.500935 7.401981 7.185158 19 H 7.970116 6.575938 6.188354 7.208234 7.172135 20 H 10.423387 9.019788 8.574326 9.515916 9.303868 21 C 12.137196 10.726360 10.044379 10.765669 10.258085 22 H 12.459071 11.043082 10.478407 11.305372 10.910345 23 H 12.617516 11.213817 10.495097 11.169224 10.609197 24 H 12.652290 11.253344 10.510735 11.158125 10.571587 25 H 10.907653 9.559322 8.658422 9.134664 8.424228 26 H 8.610054 7.314715 6.322859 6.716812 6.008709 27 H 6.994830 5.780143 4.617538 4.827419 4.020188 28 H 6.115112 5.256137 3.897200 3.405524 2.149027 29 H 4.886203 4.598737 3.409375 2.158702 1.085676 30 H 2.531592 2.726654 2.148755 1.084191 2.154856 31 H 1.091483 2.010445 3.257721 3.899697 5.300926 32 H 1.098724 2.088508 2.711754 2.825522 4.168049 33 H 1.098734 2.088613 2.712965 2.825976 4.168785 6 7 8 9 10 6 C 0.000000 7 C 1.413861 0.000000 8 C 2.447200 1.416041 0.000000 9 O 3.690693 2.419775 1.339546 0.000000 10 H 3.809954 2.406317 1.887724 0.998713 0.000000 11 C 2.473719 1.450373 2.492810 2.887793 2.327650 12 N 3.669790 2.408829 2.878148 2.639570 1.740934 13 C 4.825703 3.708534 4.285003 3.931531 2.956329 14 C 5.203762 4.348747 5.188160 5.047102 4.125504 15 C 6.558520 5.728637 6.538628 6.289941 5.327210 16 C 7.462669 6.485686 7.115564 6.648922 5.651048 17 C 7.189479 6.057151 6.467404 5.825541 4.839472 18 C 5.988101 4.779158 5.099975 4.452049 3.469145 19 H 6.096817 4.802001 4.854572 4.026365 3.125971 20 H 8.090393 6.911914 7.194130 6.429158 5.480249 21 C 8.915196 7.980995 8.625518 8.131710 7.133309 22 H 9.600535 8.563994 9.062575 8.423379 7.435920 23 H 9.257053 8.383864 9.084162 8.641550 7.647702 24 H 9.215426 8.371999 9.104049 8.695517 7.705676 25 H 7.068623 6.392127 7.307832 7.167549 6.235560 26 H 4.679695 4.040566 5.040439 5.139054 4.330312 27 H 2.642395 2.171813 3.453506 3.979835 3.410877 28 H 1.087229 2.159259 3.425042 4.571957 4.512552 29 H 2.147208 3.414967 3.902674 5.241247 5.640455 30 H 3.388372 3.885164 3.416186 4.510672 5.282274 31 H 6.024253 5.646590 4.354684 4.441390 5.437741 32 H 5.102855 5.061209 4.028973 4.567915 5.521698 33 H 5.104394 5.064039 4.031186 4.569063 5.521386 11 12 13 14 15 11 C 0.000000 12 N 1.292661 0.000000 13 C 2.354211 1.407866 0.000000 14 C 2.932700 2.477250 1.403981 0.000000 15 C 4.297158 3.738001 2.426752 1.393710 0.000000 16 C 5.063288 4.240365 2.833725 2.437503 1.400271 17 C 4.731659 3.692312 2.426958 2.782266 2.400028 18 C 3.545716 2.409100 1.404060 2.413587 2.778447 19 H 3.796280 2.600409 2.148077 3.393722 3.864516 20 H 5.651739 4.551974 3.406764 3.870069 3.389486 21 C 6.548882 5.750621 4.344150 3.825060 2.537792 22 H 7.170326 6.232467 4.859742 4.538796 3.354475 23 H 6.949289 6.222897 4.842726 4.385463 3.157511 24 H 6.935629 6.250541 4.857492 4.051537 2.665205 25 H 4.993706 4.617937 3.406306 2.145364 1.087794 26 H 2.746822 2.733473 2.161673 1.086377 2.150328 27 H 1.097960 2.083153 2.603389 2.691357 3.978738 28 H 2.668999 3.960117 4.881508 5.001057 6.278651 29 H 4.619369 5.785745 6.972388 7.300971 8.639938 30 H 5.335278 6.146693 7.526702 8.201403 9.591492 31 H 6.846286 7.014218 8.359822 9.391063 10.686944 32 H 6.404302 6.848449 8.232894 9.057341 10.417598 33 H 6.407910 6.850465 8.247642 9.211936 10.556730 16 17 18 19 20 16 C 0.000000 17 C 1.403171 0.000000 18 C 2.435087 1.390365 0.000000 19 H 3.420802 2.158121 1.086134 0.000000 20 H 2.156939 1.087866 2.143614 2.477612 0.000000 21 C 1.510559 2.535730 3.819807 4.692878 2.736556 22 H 2.167546 2.758412 4.109676 4.831070 2.604303 23 H 2.166726 2.979179 4.256899 5.057939 3.018883 24 H 2.165783 3.429393 4.589106 5.545527 3.770851 25 H 2.153599 3.389359 3.865978 4.951944 4.293642 26 H 3.414935 3.867800 3.401638 4.294410 4.955466 27 H 4.924171 4.859606 3.886960 4.356774 5.848701 28 H 7.287600 7.193120 6.120667 6.389147 8.146414 29 H 9.591184 9.331063 8.116231 8.156303 10.217383 30 H 10.342946 9.801912 8.451436 8.212143 10.554852 31 H 11.086976 10.211003 8.843543 8.256280 10.702049 32 H 11.032345 10.348378 8.978456 8.585789 10.994920 33 H 11.053887 10.249857 8.859648 8.346654 10.815485 21 22 23 24 25 21 C 0.000000 22 H 1.096033 0.000000 23 H 1.098334 1.764203 0.000000 24 H 1.094788 1.771400 1.767130 0.000000 25 H 2.740264 3.644795 3.331688 2.425116 0.000000 26 H 4.687389 5.453799 5.244686 4.724714 2.462287 27 H 6.330735 7.087750 6.656887 6.610275 4.506486 28 H 8.672570 9.452206 8.957862 8.891214 6.661005 29 H 11.027742 11.736900 11.342390 11.287673 9.067367 30 H 11.846762 12.375988 12.249924 12.238713 10.203532 31 H 12.562193 12.797805 13.066652 13.118720 11.501272 32 H 12.533473 12.887236 13.062839 12.967290 11.109254 33 H 12.554142 12.924947 12.953146 13.098357 11.331029 26 27 28 29 30 26 H 0.000000 27 H 2.284224 0.000000 28 H 4.363123 2.368568 0.000000 29 H 6.680863 4.706316 2.487856 0.000000 30 H 7.774775 5.888893 4.292884 2.469239 0.000000 31 H 9.283753 7.788667 7.105164 5.975353 3.615660 32 H 8.747861 7.205939 6.127747 4.681692 2.330720 33 H 9.022146 7.207830 6.129262 4.681744 2.329275 31 32 33 31 H 0.000000 32 H 1.786094 0.000000 33 H 1.786060 1.789556 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555369 -1.523438 -0.241589 2 8 0 4.139793 -1.483585 -0.215817 3 6 0 3.538994 -0.273097 -0.043034 4 6 0 4.201839 0.939844 0.114710 5 6 0 3.483892 2.137579 0.288163 6 6 0 2.103792 2.117912 0.302685 7 6 0 1.401191 0.901482 0.142515 8 6 0 2.119623 -0.306476 -0.030301 9 8 0 1.517856 -1.493570 -0.182182 10 1 0 0.534287 -1.325277 -0.141001 11 6 0 -0.049069 0.907978 0.159376 12 7 0 -0.754568 -0.167130 0.027511 13 6 0 -2.161190 -0.118573 -0.006296 14 6 0 -2.887112 0.937880 -0.579101 15 6 0 -4.280504 0.909892 -0.589302 16 6 0 -4.994441 -0.160525 -0.036798 17 6 0 -4.259561 -1.221517 0.513781 18 6 0 -2.869256 -1.210553 0.520589 19 1 0 -2.309267 -2.039712 0.943194 20 1 0 -4.786625 -2.074414 0.935945 21 6 0 -6.504904 -0.175768 -0.029145 22 1 0 -6.898477 -1.165572 -0.287363 23 1 0 -6.901860 0.079357 0.962658 24 1 0 -6.916429 0.546520 -0.741541 25 1 0 -4.823612 1.732508 -1.049337 26 1 0 -2.361514 1.762840 -1.051756 27 1 0 -0.528313 1.884957 0.305499 28 1 0 1.537444 3.036375 0.435886 29 1 0 4.024923 3.070947 0.409825 30 1 0 5.285583 0.969654 0.105779 31 1 0 5.821442 -2.571680 -0.389002 32 1 0 5.962813 -0.926094 -1.068852 33 1 0 5.988397 -1.168980 0.703960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492676 0.1574542 0.1431811 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2829062430 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -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) = -785.818125895 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000044 0.000000577 -0.000000037 2 8 -0.000000043 -0.000000513 0.000000253 3 6 0.000000775 0.000000004 -0.000000595 4 6 -0.000000277 -0.000000173 0.000000047 5 6 -0.000000052 -0.000000089 -0.000000208 6 6 -0.000000281 -0.000000285 -0.000000117 7 6 0.000001004 -0.000000053 0.000001418 8 6 -0.000002440 0.000001378 0.000000099 9 8 0.000001005 -0.000000079 -0.000003565 10 1 -0.000000588 0.000000043 0.000003829 11 6 0.000001099 -0.000000787 -0.000002355 12 7 -0.000000743 0.000000499 0.000000866 13 6 0.000004921 0.000001610 -0.000000048 14 6 -0.000002457 -0.000001190 -0.000004995 15 6 -0.000003811 -0.000001927 0.000004680 16 6 0.000006695 0.000003304 0.000000591 17 6 -0.000002882 -0.000001442 -0.000004824 18 6 -0.000002882 -0.000001191 0.000004614 19 1 0.000000450 0.000000461 -0.000000666 20 1 0.000000573 0.000000517 0.000000714 21 6 -0.000001491 -0.000000575 -0.000000047 22 1 0.000000496 0.000000067 -0.000000545 23 1 0.000000566 -0.000000146 -0.000000001 24 1 0.000000406 -0.000000208 0.000000705 25 1 0.000000611 0.000000109 -0.000000308 26 1 0.000000294 -0.000000086 0.000000845 27 1 -0.000000291 -0.000000287 -0.000000036 28 1 -0.000000123 -0.000000123 -0.000000172 29 1 -0.000000120 0.000000024 -0.000000131 30 1 -0.000000091 0.000000009 -0.000000126 31 1 -0.000000080 0.000000305 0.000000072 32 1 0.000000066 0.000000093 0.000000172 33 1 -0.000000266 0.000000155 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003974 RMS 0.000000819 Search for a local minimum. Step number 33 out of a maximum of 167 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 19 23 24 25 26 27 28 29 30 31 32 33 DE= -1.09D-09 DEPred=-1.66D-09 R= 6.60D-01 Trust test= 6.60D-01 RLast= 6.10D-03 DXMaxT set to 2.50D-01 ITU= 0 0 0 0 0 1 0 1 -1 1 -1 0 0 1 -1 1 1 0 0 0 ITU= 0 1 1 0 0 -1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00405 0.00756 0.01136 0.01532 Eigenvalues --- 0.01727 0.01775 0.01801 0.01951 0.01979 Eigenvalues --- 0.02016 0.02042 0.02082 0.02093 0.02095 Eigenvalues --- 0.02102 0.02106 0.02134 0.02139 0.02162 Eigenvalues --- 0.02207 0.02251 0.02279 0.03260 0.04007 Eigenvalues --- 0.06761 0.07081 0.07183 0.10030 0.10642 Eigenvalues --- 0.15743 0.15835 0.15984 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16018 Eigenvalues --- 0.16149 0.16332 0.16422 0.16545 0.20732 Eigenvalues --- 0.21350 0.21997 0.22153 0.23013 0.23527 Eigenvalues --- 0.24104 0.24512 0.24988 0.24997 0.25021 Eigenvalues --- 0.25210 0.29780 0.31324 0.32669 0.33673 Eigenvalues --- 0.33767 0.33793 0.33899 0.33976 0.34308 Eigenvalues --- 0.34618 0.34727 0.34743 0.34905 0.35082 Eigenvalues --- 0.35280 0.35493 0.35542 0.36593 0.38624 Eigenvalues --- 0.40424 0.40884 0.41524 0.42839 0.42851 Eigenvalues --- 0.43028 0.43892 0.44783 0.46154 0.46808 Eigenvalues --- 0.48067 0.48233 0.48871 0.52159 0.52392 Eigenvalues --- 0.63775 0.69949 1.18734 Eigenvalue 1 is 3.36D-05 Eigenvector: D61 D60 D62 D64 D63 1 -0.41896 -0.41587 -0.41026 -0.40441 -0.40132 D65 D55 D59 D53 D58 1 -0.39571 0.02037 -0.01965 0.01889 -0.01869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.51257793D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18495 -0.18495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011889 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R2 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R3 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 R4 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R5 2.57454 -0.00000 -0.00000 -0.00000 -0.00000 2.57453 R6 2.62901 -0.00000 0.00000 -0.00000 -0.00000 2.62901 R7 2.68307 0.00000 -0.00000 0.00000 0.00000 2.68307 R8 2.65915 -0.00000 0.00000 -0.00000 -0.00000 2.65915 R9 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R10 2.60842 0.00000 0.00000 0.00000 0.00000 2.60842 R11 2.05163 0.00000 -0.00000 0.00000 0.00000 2.05163 R12 2.67181 0.00000 -0.00000 0.00000 0.00000 2.67181 R13 2.05456 -0.00000 0.00000 -0.00000 -0.00000 2.05456 R14 2.67593 0.00000 -0.00000 0.00000 0.00000 2.67593 R15 2.74081 -0.00000 -0.00000 -0.00000 -0.00000 2.74081 R16 2.53138 -0.00000 0.00000 -0.00000 -0.00000 2.53137 R17 1.88729 0.00000 0.00000 0.00001 0.00001 1.88730 R18 2.44278 0.00000 0.00000 0.00000 0.00000 2.44278 R19 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 R20 2.66048 0.00000 0.00000 0.00000 0.00000 2.66048 R21 2.65314 -0.00000 0.00000 -0.00001 -0.00000 2.65314 R22 2.65329 0.00000 -0.00000 0.00001 0.00000 2.65329 R23 2.63373 0.00000 -0.00000 0.00001 0.00000 2.63373 R24 2.05295 -0.00000 -0.00000 -0.00000 -0.00000 2.05295 R25 2.64613 -0.00000 0.00000 -0.00001 -0.00001 2.64612 R26 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R27 2.65161 0.00000 -0.00000 0.00001 0.00000 2.65161 R28 2.85454 0.00000 -0.00000 0.00000 -0.00000 2.85454 R29 2.62741 -0.00000 0.00000 -0.00000 -0.00000 2.62741 R30 2.05577 -0.00000 -0.00000 -0.00000 -0.00000 2.05577 R31 2.05250 -0.00000 -0.00000 -0.00000 -0.00000 2.05250 R32 2.07120 -0.00000 -0.00000 -0.00000 -0.00000 2.07120 R33 2.07555 0.00000 0.00000 -0.00000 0.00000 2.07555 R34 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A1 1.84743 0.00000 -0.00000 0.00000 0.00000 1.84743 A2 1.94876 -0.00000 0.00000 -0.00000 -0.00000 1.94876 A3 1.94890 0.00000 -0.00000 0.00000 0.00000 1.94890 A4 1.90715 0.00000 0.00000 0.00000 0.00000 1.90715 A5 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A6 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A7 2.05788 -0.00000 0.00000 -0.00000 -0.00000 2.05788 A8 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 A9 2.00545 -0.00000 0.00000 -0.00000 0.00000 2.00545 A10 2.08953 0.00000 -0.00000 0.00000 0.00000 2.08953 A11 2.10946 0.00000 0.00000 -0.00000 -0.00000 2.10946 A12 2.09358 0.00000 -0.00000 0.00000 0.00000 2.09358 A13 2.08015 -0.00000 -0.00000 0.00000 -0.00000 2.08015 A14 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A15 2.08440 -0.00000 0.00000 -0.00000 -0.00000 2.08440 A16 2.10520 0.00000 -0.00000 0.00000 0.00000 2.10520 A17 2.10357 0.00000 -0.00000 0.00000 0.00000 2.10357 A18 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A19 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A20 2.08936 -0.00000 0.00000 -0.00000 0.00000 2.08936 A21 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A22 2.10895 0.00000 -0.00000 0.00000 -0.00000 2.10895 A23 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A24 2.05885 -0.00000 -0.00000 0.00000 0.00000 2.05885 A25 2.14348 0.00000 -0.00000 0.00000 -0.00000 2.14348 A26 1.86337 0.00000 -0.00000 0.00001 0.00000 1.86337 A27 2.14221 0.00000 -0.00000 0.00000 -0.00000 2.14221 A28 2.02861 0.00000 0.00000 0.00000 0.00000 2.02861 A29 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11228 A30 2.11654 0.00000 0.00000 0.00000 0.00000 2.11654 A31 2.15596 0.00000 0.00000 0.00000 0.00000 2.15597 A32 2.05784 -0.00000 -0.00000 -0.00000 -0.00000 2.05784 A33 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A34 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A35 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A36 2.08951 -0.00000 0.00000 -0.00001 -0.00000 2.08951 A37 2.12023 0.00000 -0.00000 0.00000 0.00000 2.12023 A38 2.07953 -0.00000 0.00000 -0.00000 -0.00000 2.07953 A39 2.08334 0.00000 -0.00000 0.00000 0.00000 2.08334 A40 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 A41 2.11710 0.00000 -0.00000 0.00001 0.00000 2.11711 A42 2.11073 -0.00000 0.00000 -0.00001 -0.00000 2.11072 A43 2.11725 0.00000 -0.00000 0.00000 0.00000 2.11725 A44 2.08443 -0.00000 0.00000 -0.00001 -0.00000 2.08443 A45 2.08146 0.00000 -0.00000 0.00001 0.00000 2.08146 A46 2.10432 0.00000 -0.00000 -0.00000 -0.00000 2.10432 A47 2.07114 -0.00000 0.00000 -0.00001 -0.00000 2.07114 A48 2.10766 0.00000 -0.00000 0.00001 0.00000 2.10766 A49 1.94656 -0.00000 0.00000 -0.00000 -0.00000 1.94656 A50 1.94295 -0.00000 -0.00000 -0.00000 -0.00001 1.94295 A51 1.94541 0.00000 0.00000 0.00000 0.00001 1.94542 A52 1.86788 0.00000 0.00000 0.00000 0.00000 1.86788 A53 1.88339 -0.00000 0.00001 -0.00000 0.00001 1.88339 A54 1.87391 -0.00000 -0.00001 -0.00000 -0.00001 1.87390 D1 -3.14023 0.00000 0.00002 0.00002 0.00004 -3.14019 D2 -1.06665 0.00000 0.00002 0.00002 0.00004 -1.06661 D3 1.06938 0.00000 0.00002 0.00002 0.00004 1.06942 D4 -0.00245 -0.00000 -0.00002 -0.00003 -0.00005 -0.00250 D5 3.13916 -0.00000 -0.00002 -0.00003 -0.00004 3.13911 D6 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D7 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D8 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D9 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D10 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D11 0.00256 0.00000 -0.00000 0.00001 0.00000 0.00256 D12 0.00086 -0.00000 0.00000 -0.00001 -0.00001 0.00086 D13 -3.13902 0.00000 -0.00000 0.00000 0.00000 -3.13902 D14 -0.00047 0.00000 -0.00000 0.00001 0.00001 -0.00046 D15 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D16 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D17 0.00028 0.00000 0.00000 0.00000 0.00000 0.00029 D18 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00154 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 -3.14159 D20 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D21 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D22 0.00318 0.00000 -0.00000 0.00000 -0.00000 0.00318 D23 -3.13989 -0.00000 -0.00000 -0.00000 -0.00001 -3.13990 D24 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D25 0.00020 -0.00000 -0.00000 -0.00001 -0.00001 0.00019 D26 -0.00282 0.00000 -0.00000 0.00001 0.00001 -0.00281 D27 3.13698 -0.00000 0.00000 -0.00001 -0.00000 3.13698 D28 3.14027 0.00000 -0.00000 0.00002 0.00002 3.14028 D29 -0.00312 -0.00000 0.00000 -0.00000 0.00000 -0.00312 D30 -3.13361 -0.00000 -0.00000 -0.00001 -0.00001 -3.13361 D31 -0.00603 -0.00000 0.00000 -0.00001 -0.00001 -0.00603 D32 0.00650 -0.00000 -0.00000 -0.00001 -0.00001 0.00648 D33 3.13408 -0.00000 0.00000 -0.00001 -0.00001 3.13406 D34 3.13466 -0.00000 0.00000 -0.00001 -0.00001 3.13465 D35 -0.00516 0.00000 -0.00000 0.00001 0.00001 -0.00515 D36 -3.09572 0.00000 -0.00000 -0.00000 -0.00000 -3.09572 D37 0.06054 -0.00000 -0.00000 -0.00000 -0.00001 0.06054 D38 0.59841 0.00000 -0.00001 0.00002 0.00000 0.59841 D39 -2.58381 -0.00000 -0.00001 -0.00000 -0.00002 -2.58383 D40 3.12865 -0.00000 0.00000 -0.00001 -0.00001 3.12865 D41 0.02929 -0.00000 0.00001 -0.00001 -0.00000 0.02928 D42 0.02792 0.00000 0.00000 0.00001 0.00001 0.02794 D43 -3.07144 0.00000 0.00001 0.00001 0.00001 -3.07143 D44 -3.14000 0.00000 -0.00000 0.00001 0.00001 -3.14000 D45 0.01378 0.00000 -0.00001 0.00001 0.00000 0.01378 D46 -0.03696 -0.00000 -0.00000 -0.00001 -0.00001 -0.03697 D47 3.11683 -0.00000 -0.00001 -0.00001 -0.00002 3.11681 D48 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D49 -3.12819 -0.00000 0.00001 -0.00000 0.00000 -3.12819 D50 3.09809 0.00000 -0.00000 0.00000 -0.00000 3.09809 D51 -0.02874 0.00000 -0.00000 0.00000 -0.00000 -0.02874 D52 -0.01632 -0.00000 -0.00001 -0.00000 -0.00001 -0.01634 D53 3.12331 -0.00000 -0.00004 0.00001 -0.00003 3.12328 D54 3.11047 -0.00000 -0.00001 -0.00000 -0.00001 3.11046 D55 -0.03307 -0.00000 -0.00004 0.00001 -0.00003 -0.03311 D56 0.00721 0.00000 0.00001 0.00000 0.00001 0.00723 D57 -3.12458 0.00000 0.00001 0.00000 0.00002 -3.12456 D58 -3.13243 0.00000 0.00004 -0.00001 0.00003 -3.13240 D59 0.01896 0.00000 0.00004 -0.00001 0.00004 0.01900 D60 2.40693 0.00000 0.00048 -0.00001 0.00047 2.40740 D61 -1.79129 0.00000 0.00048 -0.00001 0.00047 -1.79082 D62 0.30055 -0.00000 0.00047 -0.00001 0.00046 0.30101 D63 -0.73668 0.00000 0.00045 0.00000 0.00045 -0.73623 D64 1.34828 0.00000 0.00045 0.00001 0.00045 1.34873 D65 -2.84306 -0.00000 0.00043 0.00001 0.00044 -2.84262 D66 0.01964 -0.00000 -0.00000 0.00000 -0.00000 0.01964 D67 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D68 -3.13174 -0.00000 -0.00001 0.00000 -0.00000 -3.13174 D69 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.990503D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3624 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4198 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4072 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3803 -DE/DX = 0.0 ! ! R11 R(5,29) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4139 -DE/DX = 0.0 ! ! R13 R(6,28) 1.0872 -DE/DX = 0.0 ! ! R14 R(7,8) 1.416 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4504 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3395 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9987 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2927 -DE/DX = 0.0 ! ! R19 R(11,27) 1.098 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4079 -DE/DX = 0.0 ! ! R21 R(13,14) 1.404 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4041 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R24 R(14,26) 1.0864 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4003 -DE/DX = 0.0 ! ! R26 R(15,25) 1.0878 -DE/DX = 0.0 ! ! R27 R(16,17) 1.4032 -DE/DX = 0.0 ! ! R28 R(16,21) 1.5106 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3904 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0879 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0861 -DE/DX = 0.0 ! ! R32 R(21,22) 1.096 -DE/DX = 0.0 ! ! R33 R(21,23) 1.0983 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,31) 105.8497 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.6557 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.6637 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.2714 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.2675 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.0513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9079 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.3747 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.9041 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7212 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.8631 -DE/DX = 0.0 ! ! A12 A(3,4,30) 119.9532 -DE/DX = 0.0 ! ! A13 A(5,4,30) 119.1837 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9536 -DE/DX = 0.0 ! ! A15 A(4,5,29) 119.4274 -DE/DX = 0.0 ! ! A16 A(6,5,29) 120.6191 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5258 -DE/DX = 0.0 ! ! A18 A(5,6,28) 120.6692 -DE/DX = 0.0 ! ! A19 A(7,6,28) 118.805 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7117 -DE/DX = 0.0 ! ! A21 A(6,7,11) 119.4543 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.834 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.2244 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.9634 -DE/DX = 0.0 ! ! A25 A(7,8,9) 122.8121 -DE/DX = 0.0 ! ! A26 A(8,9,10) 106.763 -DE/DX = 0.0 ! ! A27 A(7,11,12) 122.7395 -DE/DX = 0.0 ! ! A28 A(7,11,27) 116.2306 -DE/DX = 0.0 ! ! A29 A(12,11,27) 121.025 -DE/DX = 0.0 ! ! A30 A(11,12,13) 121.2689 -DE/DX = 0.0 ! ! A31 A(12,13,14) 123.5275 -DE/DX = 0.0 ! ! A32 A(12,13,18) 117.9057 -DE/DX = 0.0 ! ! A33 A(14,13,18) 118.5271 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3182 -DE/DX = 0.0 ! ! A35 A(13,14,26) 119.9177 -DE/DX = 0.0 ! ! A36 A(15,14,26) 119.7201 -DE/DX = 0.0 ! ! A37 A(14,15,16) 121.4802 -DE/DX = 0.0 ! ! A38 A(14,15,25) 119.1482 -DE/DX = 0.0 ! ! A39 A(16,15,25) 119.3663 -DE/DX = 0.0 ! ! A40 A(15,16,17) 117.763 -DE/DX = 0.0 ! ! A41 A(15,16,21) 121.3012 -DE/DX = 0.0 ! ! A42 A(17,16,21) 120.9357 -DE/DX = 0.0 ! ! A43 A(16,17,18) 121.3097 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.4292 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.2588 -DE/DX = 0.0 ! ! A46 A(13,18,17) 120.5688 -DE/DX = 0.0 ! ! A47 A(13,18,19) 118.6675 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.76 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.5298 -DE/DX = 0.0 ! ! A50 A(16,21,23) 111.3229 -DE/DX = 0.0 ! ! A51 A(16,21,24) 111.464 -DE/DX = 0.0 ! ! A52 A(22,21,23) 107.0216 -DE/DX = 0.0 ! ! A53 A(22,21,24) 107.91 -DE/DX = 0.0 ! ! A54 A(23,21,24) 107.3674 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) -179.9218 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.1143 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 61.271 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.1406 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.8605 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9536 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) -0.0108 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0452 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 179.988 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9515 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1464 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0495 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.8525 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0268 -DE/DX = 0.0 ! ! D15 D(3,4,5,29) 179.9595 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) -179.9701 -DE/DX = 0.0 ! ! D17 D(30,4,5,29) 0.0162 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0876 -DE/DX = 0.0 ! ! D19 D(4,5,6,28) -179.9996 -DE/DX = 0.0 ! ! D20 D(29,5,6,7) 179.9263 -DE/DX = 0.0 ! ! D21 D(29,5,6,28) 0.0142 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.182 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.9024 -DE/DX = 0.0 ! ! D24 D(28,6,7,8) -179.9043 -DE/DX = 0.0 ! ! D25 D(28,6,7,11) 0.0113 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1614 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.7357 -DE/DX = 0.0 ! ! D28 D(11,7,8,3) 179.9242 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) -0.1787 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) -179.5424 -DE/DX = 0.0 ! ! D31 D(6,7,11,27) -0.3454 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) 0.3723 -DE/DX = 0.0 ! ! D33 D(8,7,11,27) 179.5693 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 179.6027 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -0.2956 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) -177.3716 -DE/DX = 0.0 ! ! D37 D(27,11,12,13) 3.4689 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 34.2862 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) -148.0415 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) 179.2586 -DE/DX = 0.0 ! ! D41 D(12,13,14,26) 1.678 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 1.6 -DE/DX = 0.0 ! ! D43 D(18,13,14,26) -175.9806 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) -179.9089 -DE/DX = 0.0 ! ! D45 D(12,13,18,19) 0.7897 -DE/DX = 0.0 ! ! D46 D(14,13,18,17) -2.1175 -DE/DX = 0.0 ! ! D47 D(14,13,18,19) 178.5811 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) -0.0778 -DE/DX = 0.0 ! ! D49 D(13,14,15,25) -179.232 -DE/DX = 0.0 ! ! D50 D(26,14,15,16) 177.5076 -DE/DX = 0.0 ! ! D51 D(26,14,15,25) -1.6466 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) -0.9353 -DE/DX = 0.0 ! ! D53 D(14,15,16,21) 178.9527 -DE/DX = 0.0 ! ! D54 D(25,15,16,17) 178.2171 -DE/DX = 0.0 ! ! D55 D(25,15,16,21) -1.8949 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) 0.4134 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) -179.0252 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) -179.475 -DE/DX = 0.0 ! ! D59 D(21,16,17,20) 1.0864 -DE/DX = 0.0 ! ! D60 D(15,16,21,22) 137.9069 -DE/DX = 0.0 ! ! D61 D(15,16,21,23) -102.6336 -DE/DX = 0.0 ! ! D62 D(15,16,21,24) 17.2202 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) -42.2087 -DE/DX = 0.0 ! ! D64 D(17,16,21,23) 77.2508 -DE/DX = 0.0 ! ! D65 D(17,16,21,24) -162.8953 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 1.1253 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -179.5881 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.4352 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.1486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094211 0.259211 -0.041355 2 8 0 0.049767 0.221510 1.373816 3 6 0 1.222439 0.043640 2.044113 4 6 0 2.472751 -0.108542 1.453322 5 6 0 3.625722 -0.288068 2.239790 6 6 0 3.523968 -0.314220 3.616103 7 6 0 2.267806 -0.159946 4.246390 8 6 0 1.104660 0.018947 3.458824 9 8 0 -0.116213 0.165780 3.990136 10 1 0 -0.006730 0.116308 4.981596 11 6 0 2.187995 -0.189029 5.694273 12 7 0 1.072747 -0.063088 6.335626 13 6 0 1.037495 -0.041137 7.742879 14 6 0 2.048603 0.525504 8.535178 15 6 0 1.937740 0.523963 9.924471 16 6 0 0.826999 -0.034513 10.568768 17 6 0 -0.188118 -0.578853 9.767443 18 6 0 -0.094435 -0.573945 8.380246 19 1 0 -0.888598 -0.991795 7.768370 20 1 0 -1.070667 -1.005423 10.239246 21 6 0 0.721900 -0.054893 12.075528 22 1 0 -0.289694 0.200023 12.411659 23 1 0 0.953423 -1.050013 12.478605 24 1 0 1.418078 0.653991 12.535288 25 1 0 2.726358 0.979384 10.519423 26 1 0 2.903153 1.002552 8.063601 27 1 0 3.134793 -0.339209 6.229562 28 1 0 4.407164 -0.452210 4.234965 29 1 0 4.589690 -0.405188 1.754259 30 1 0 2.566996 -0.090478 0.373386 31 1 0 -0.936409 0.408887 -0.368089 32 1 0 0.714348 1.089863 -0.405554 33 1 0 0.474262 -0.682664 -0.460462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416371 0.000000 3 C 2.380871 1.362386 0.000000 4 C 2.833152 2.446652 1.391212 0.000000 5 C 4.239658 3.714436 2.433945 1.407162 0.000000 6 C 5.046687 4.169523 2.810027 2.413499 1.380317 7 C 4.825450 3.649230 2.446275 2.801048 2.426271 8 C 3.651025 2.345439 1.419820 2.431041 2.817101 9 O 4.038060 2.622171 2.365146 3.635025 4.155932 10 H 5.025997 3.609755 3.185113 4.318228 4.568996 11 C 6.122277 4.838068 3.782869 4.251262 3.743036 12 N 6.459667 5.074154 4.295449 5.079268 4.831580 13 C 7.846929 6.450546 5.702397 6.451591 6.086369 14 C 8.800425 7.441294 6.561149 7.122822 6.540727 15 C 10.138363 8.761827 7.927321 8.511561 7.909678 16 C 10.639453 9.231292 8.534179 9.263116 8.790279 17 C 9.848583 8.435054 7.875722 8.742198 8.443666 18 C 8.464816 7.052914 6.500935 7.401981 7.185158 19 H 7.970116 6.575938 6.188354 7.208234 7.172135 20 H 10.423387 9.019788 8.574326 9.515916 9.303868 21 C 12.137196 10.726360 10.044379 10.765669 10.258085 22 H 12.459071 11.043082 10.478407 11.305372 10.910345 23 H 12.617516 11.213817 10.495097 11.169224 10.609197 24 H 12.652290 11.253344 10.510735 11.158125 10.571587 25 H 10.907653 9.559322 8.658422 9.134664 8.424228 26 H 8.610054 7.314715 6.322859 6.716812 6.008709 27 H 6.994830 5.780143 4.617538 4.827419 4.020188 28 H 6.115112 5.256137 3.897200 3.405524 2.149027 29 H 4.886203 4.598737 3.409375 2.158702 1.085676 30 H 2.531592 2.726654 2.148755 1.084191 2.154856 31 H 1.091483 2.010445 3.257721 3.899697 5.300926 32 H 1.098724 2.088508 2.711754 2.825522 4.168049 33 H 1.098734 2.088613 2.712965 2.825976 4.168785 6 7 8 9 10 6 C 0.000000 7 C 1.413861 0.000000 8 C 2.447200 1.416041 0.000000 9 O 3.690693 2.419775 1.339546 0.000000 10 H 3.809954 2.406317 1.887724 0.998713 0.000000 11 C 2.473719 1.450373 2.492810 2.887793 2.327650 12 N 3.669790 2.408829 2.878148 2.639570 1.740934 13 C 4.825703 3.708534 4.285003 3.931531 2.956329 14 C 5.203762 4.348747 5.188160 5.047102 4.125504 15 C 6.558520 5.728637 6.538628 6.289941 5.327210 16 C 7.462669 6.485686 7.115564 6.648922 5.651048 17 C 7.189479 6.057151 6.467404 5.825541 4.839472 18 C 5.988101 4.779158 5.099975 4.452049 3.469145 19 H 6.096817 4.802001 4.854572 4.026365 3.125971 20 H 8.090393 6.911914 7.194130 6.429158 5.480249 21 C 8.915196 7.980995 8.625518 8.131710 7.133309 22 H 9.600535 8.563994 9.062575 8.423379 7.435920 23 H 9.257053 8.383864 9.084162 8.641550 7.647702 24 H 9.215426 8.371999 9.104049 8.695517 7.705676 25 H 7.068623 6.392127 7.307832 7.167549 6.235560 26 H 4.679695 4.040566 5.040439 5.139054 4.330312 27 H 2.642395 2.171813 3.453506 3.979835 3.410877 28 H 1.087229 2.159259 3.425042 4.571957 4.512552 29 H 2.147208 3.414967 3.902674 5.241247 5.640455 30 H 3.388372 3.885164 3.416186 4.510672 5.282274 31 H 6.024253 5.646590 4.354684 4.441390 5.437741 32 H 5.102855 5.061209 4.028973 4.567915 5.521698 33 H 5.104394 5.064039 4.031186 4.569063 5.521386 11 12 13 14 15 11 C 0.000000 12 N 1.292661 0.000000 13 C 2.354211 1.407866 0.000000 14 C 2.932700 2.477250 1.403981 0.000000 15 C 4.297158 3.738001 2.426752 1.393710 0.000000 16 C 5.063288 4.240365 2.833725 2.437503 1.400271 17 C 4.731659 3.692312 2.426958 2.782266 2.400028 18 C 3.545716 2.409100 1.404060 2.413587 2.778447 19 H 3.796280 2.600409 2.148077 3.393722 3.864516 20 H 5.651739 4.551974 3.406764 3.870069 3.389486 21 C 6.548882 5.750621 4.344150 3.825060 2.537792 22 H 7.170326 6.232467 4.859742 4.538796 3.354475 23 H 6.949289 6.222897 4.842726 4.385463 3.157511 24 H 6.935629 6.250541 4.857492 4.051537 2.665205 25 H 4.993706 4.617937 3.406306 2.145364 1.087794 26 H 2.746822 2.733473 2.161673 1.086377 2.150328 27 H 1.097960 2.083153 2.603389 2.691357 3.978738 28 H 2.668999 3.960117 4.881508 5.001057 6.278651 29 H 4.619369 5.785745 6.972388 7.300971 8.639938 30 H 5.335278 6.146693 7.526702 8.201403 9.591492 31 H 6.846286 7.014218 8.359822 9.391063 10.686944 32 H 6.404302 6.848449 8.232894 9.057341 10.417598 33 H 6.407910 6.850465 8.247642 9.211936 10.556730 16 17 18 19 20 16 C 0.000000 17 C 1.403171 0.000000 18 C 2.435087 1.390365 0.000000 19 H 3.420802 2.158121 1.086134 0.000000 20 H 2.156939 1.087866 2.143614 2.477612 0.000000 21 C 1.510559 2.535730 3.819807 4.692878 2.736556 22 H 2.167546 2.758412 4.109676 4.831070 2.604303 23 H 2.166726 2.979179 4.256899 5.057939 3.018883 24 H 2.165783 3.429393 4.589106 5.545527 3.770851 25 H 2.153599 3.389359 3.865978 4.951944 4.293642 26 H 3.414935 3.867800 3.401638 4.294410 4.955466 27 H 4.924171 4.859606 3.886960 4.356774 5.848701 28 H 7.287600 7.193120 6.120667 6.389147 8.146414 29 H 9.591184 9.331063 8.116231 8.156303 10.217383 30 H 10.342946 9.801912 8.451436 8.212143 10.554852 31 H 11.086976 10.211003 8.843543 8.256280 10.702049 32 H 11.032345 10.348378 8.978456 8.585789 10.994920 33 H 11.053887 10.249857 8.859648 8.346654 10.815485 21 22 23 24 25 21 C 0.000000 22 H 1.096033 0.000000 23 H 1.098334 1.764203 0.000000 24 H 1.094788 1.771400 1.767130 0.000000 25 H 2.740264 3.644795 3.331688 2.425116 0.000000 26 H 4.687389 5.453799 5.244686 4.724714 2.462287 27 H 6.330735 7.087750 6.656887 6.610275 4.506486 28 H 8.672570 9.452206 8.957862 8.891214 6.661005 29 H 11.027742 11.736900 11.342390 11.287673 9.067367 30 H 11.846762 12.375988 12.249924 12.238713 10.203532 31 H 12.562193 12.797805 13.066652 13.118720 11.501272 32 H 12.533473 12.887236 13.062839 12.967290 11.109254 33 H 12.554142 12.924947 12.953146 13.098357 11.331029 26 27 28 29 30 26 H 0.000000 27 H 2.284224 0.000000 28 H 4.363123 2.368568 0.000000 29 H 6.680863 4.706316 2.487856 0.000000 30 H 7.774775 5.888893 4.292884 2.469239 0.000000 31 H 9.283753 7.788667 7.105164 5.975353 3.615660 32 H 8.747861 7.205939 6.127747 4.681692 2.330720 33 H 9.022146 7.207830 6.129262 4.681744 2.329275 31 32 33 31 H 0.000000 32 H 1.786094 0.000000 33 H 1.786060 1.789556 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555369 -1.523438 -0.241589 2 8 0 4.139793 -1.483585 -0.215817 3 6 0 3.538994 -0.273097 -0.043034 4 6 0 4.201839 0.939844 0.114710 5 6 0 3.483892 2.137579 0.288163 6 6 0 2.103792 2.117912 0.302685 7 6 0 1.401191 0.901482 0.142515 8 6 0 2.119623 -0.306476 -0.030301 9 8 0 1.517856 -1.493570 -0.182182 10 1 0 0.534287 -1.325277 -0.141001 11 6 0 -0.049069 0.907978 0.159376 12 7 0 -0.754568 -0.167130 0.027511 13 6 0 -2.161190 -0.118573 -0.006296 14 6 0 -2.887112 0.937880 -0.579101 15 6 0 -4.280504 0.909892 -0.589302 16 6 0 -4.994441 -0.160525 -0.036798 17 6 0 -4.259561 -1.221517 0.513781 18 6 0 -2.869256 -1.210553 0.520589 19 1 0 -2.309267 -2.039712 0.943194 20 1 0 -4.786625 -2.074414 0.935945 21 6 0 -6.504904 -0.175768 -0.029145 22 1 0 -6.898477 -1.165572 -0.287363 23 1 0 -6.901860 0.079357 0.962658 24 1 0 -6.916429 0.546520 -0.741541 25 1 0 -4.823612 1.732508 -1.049337 26 1 0 -2.361514 1.762840 -1.051756 27 1 0 -0.528313 1.884957 0.305499 28 1 0 1.537444 3.036375 0.435886 29 1 0 4.024923 3.070947 0.409825 30 1 0 5.285583 0.969654 0.105779 31 1 0 5.821442 -2.571680 -0.389002 32 1 0 5.962813 -0.926094 -1.068852 33 1 0 5.988397 -1.168980 0.703960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492676 0.1574542 0.1431811 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17384 -19.15631 -14.34350 -10.25124 -10.24371 Alpha occ. eigenvalues -- -10.24361 -10.23834 -10.22208 -10.19758 -10.19588 Alpha occ. eigenvalues -- -10.19209 -10.19130 -10.18995 -10.18965 -10.18837 Alpha occ. eigenvalues -- -10.18772 -10.18541 -10.18531 -1.06648 -1.04136 Alpha occ. eigenvalues -- -0.93874 -0.85396 -0.84421 -0.77945 -0.75475 Alpha occ. eigenvalues -- -0.74571 -0.74455 -0.69557 -0.68950 -0.64426 Alpha occ. eigenvalues -- -0.61502 -0.59891 -0.59045 -0.57381 -0.53658 Alpha occ. eigenvalues -- -0.52427 -0.50659 -0.48074 -0.47215 -0.46672 Alpha occ. eigenvalues -- -0.46080 -0.45783 -0.44442 -0.42916 -0.42110 Alpha occ. eigenvalues -- -0.42029 -0.41807 -0.41179 -0.39511 -0.38979 Alpha occ. eigenvalues -- -0.38103 -0.37035 -0.35690 -0.35215 -0.34240 Alpha occ. eigenvalues -- -0.33808 -0.33464 -0.32608 -0.31082 -0.27718 Alpha occ. eigenvalues -- -0.25119 -0.24776 -0.21595 -0.19956 Alpha virt. eigenvalues -- -0.05685 -0.00172 0.01399 0.01803 0.05674 Alpha virt. eigenvalues -- 0.09025 0.09817 0.10922 0.11118 0.12304 Alpha virt. eigenvalues -- 0.13101 0.14568 0.14708 0.15589 0.16500 Alpha virt. eigenvalues -- 0.16777 0.17061 0.17651 0.18364 0.18627 Alpha virt. eigenvalues -- 0.19563 0.19984 0.21416 0.22788 0.23299 Alpha virt. eigenvalues -- 0.25264 0.27156 0.30445 0.31130 0.32510 Alpha virt. eigenvalues -- 0.33420 0.33855 0.34341 0.36359 0.38052 Alpha virt. eigenvalues -- 0.39831 0.43320 0.47555 0.49654 0.49999 Alpha virt. eigenvalues -- 0.51106 0.51463 0.51730 0.52456 0.52762 Alpha virt. eigenvalues -- 0.54248 0.55022 0.55275 0.55816 0.56954 Alpha virt. eigenvalues -- 0.57651 0.58210 0.58885 0.59429 0.59836 Alpha virt. eigenvalues -- 0.60381 0.60807 0.60875 0.61420 0.62347 Alpha virt. eigenvalues -- 0.62732 0.63982 0.64916 0.65967 0.66849 Alpha virt. eigenvalues -- 0.67619 0.68714 0.69622 0.70583 0.72847 Alpha virt. eigenvalues -- 0.73320 0.74036 0.74807 0.78190 0.79756 Alpha virt. eigenvalues -- 0.80884 0.81240 0.82867 0.83569 0.83933 Alpha virt. eigenvalues -- 0.84420 0.85351 0.86073 0.87083 0.87280 Alpha virt. eigenvalues -- 0.89009 0.89427 0.90090 0.90367 0.91122 Alpha virt. eigenvalues -- 0.93009 0.94074 0.95616 0.96702 0.97932 Alpha virt. eigenvalues -- 0.99218 1.00219 1.00432 1.01634 1.03158 Alpha virt. eigenvalues -- 1.04600 1.06313 1.08096 1.08591 1.09548 Alpha virt. eigenvalues -- 1.10965 1.11525 1.14791 1.16128 1.17567 Alpha virt. eigenvalues -- 1.19204 1.19765 1.22403 1.23966 1.25882 Alpha virt. eigenvalues -- 1.26933 1.30968 1.31783 1.32559 1.33882 Alpha virt. eigenvalues -- 1.36794 1.37558 1.39812 1.41169 1.41989 Alpha virt. eigenvalues -- 1.43308 1.45682 1.46093 1.46868 1.47199 Alpha virt. eigenvalues -- 1.47749 1.50450 1.51612 1.52353 1.53091 Alpha virt. eigenvalues -- 1.54866 1.60773 1.66991 1.69487 1.74835 Alpha virt. eigenvalues -- 1.75839 1.76054 1.78129 1.79147 1.80105 Alpha virt. eigenvalues -- 1.81594 1.82327 1.83150 1.84198 1.85031 Alpha virt. eigenvalues -- 1.88481 1.90134 1.90731 1.91441 1.92749 Alpha virt. eigenvalues -- 1.93132 1.94730 1.97096 1.97860 1.98216 Alpha virt. eigenvalues -- 2.00702 2.03038 2.04379 2.05565 2.06728 Alpha virt. eigenvalues -- 2.10204 2.11146 2.12549 2.14247 2.14923 Alpha virt. eigenvalues -- 2.15820 2.19040 2.20598 2.22879 2.23619 Alpha virt. eigenvalues -- 2.24727 2.26491 2.28802 2.29694 2.31031 Alpha virt. eigenvalues -- 2.31636 2.32291 2.33476 2.35634 2.36188 Alpha virt. eigenvalues -- 2.36936 2.38891 2.40660 2.45408 2.48637 Alpha virt. eigenvalues -- 2.50911 2.51614 2.56758 2.59620 2.60890 Alpha virt. eigenvalues -- 2.61501 2.63039 2.65101 2.66417 2.68264 Alpha virt. eigenvalues -- 2.69411 2.71170 2.75166 2.77189 2.80183 Alpha virt. eigenvalues -- 2.81506 2.84546 2.85007 2.89834 2.90921 Alpha virt. eigenvalues -- 2.95305 2.97585 3.04380 3.11560 3.20289 Alpha virt. eigenvalues -- 3.30039 3.42134 3.45324 3.96967 4.07553 Alpha virt. eigenvalues -- 4.09136 4.09830 4.11567 4.13016 4.14492 Alpha virt. eigenvalues -- 4.19180 4.21468 4.25328 4.28079 4.33301 Alpha virt. eigenvalues -- 4.35027 4.42344 4.46831 4.59460 4.73655 Alpha virt. eigenvalues -- 5.01004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891152 0.250719 -0.043106 -0.007207 0.000257 -0.000000 2 O 0.250719 8.188557 0.282749 -0.068640 0.003331 0.000290 3 C -0.043106 0.282749 4.676058 0.503575 -0.002015 -0.039031 4 C -0.007207 -0.068640 0.503575 5.095920 0.490565 -0.041843 5 C 0.000257 0.003331 -0.002015 0.490565 4.881089 0.539227 6 C -0.000000 0.000290 -0.039031 -0.041843 0.539227 5.012096 7 C -0.000118 0.003112 -0.059242 -0.029027 -0.013201 0.484004 8 C 0.005692 -0.053633 0.432521 -0.077021 -0.037768 -0.028421 9 O -0.000046 -0.000414 -0.064209 0.003709 -0.000044 0.004432 10 H 0.000006 0.000026 0.003775 -0.000198 0.000016 0.000053 11 C 0.000002 -0.000057 0.006385 0.000665 0.006234 -0.051846 12 N -0.000000 0.000000 -0.000035 -0.000002 -0.000148 0.004479 13 C -0.000000 -0.000000 0.000012 0.000000 0.000002 -0.000100 14 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000017 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 19 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 27 H -0.000000 0.000000 -0.000250 0.000025 0.000237 -0.005907 28 H -0.000000 0.000002 0.000269 0.005226 -0.041178 0.354559 29 H -0.000009 -0.000045 0.003100 -0.038990 0.358511 -0.036846 30 H 0.006581 -0.007862 -0.046366 0.353765 -0.038293 0.004871 31 H 0.387684 -0.033854 0.003383 0.000077 -0.000002 0.000000 32 H 0.361557 -0.035363 -0.005655 0.006100 -0.000085 -0.000010 33 H 0.361563 -0.035350 -0.005677 0.006037 -0.000088 -0.000010 7 8 9 10 11 12 1 C -0.000118 0.005692 -0.000046 0.000006 0.000002 -0.000000 2 O 0.003112 -0.053633 -0.000414 0.000026 -0.000057 0.000000 3 C -0.059242 0.432521 -0.064209 0.003775 0.006385 -0.000035 4 C -0.029027 -0.077021 0.003709 -0.000198 0.000665 -0.000002 5 C -0.013201 -0.037768 -0.000044 0.000016 0.006234 -0.000148 6 C 0.484004 -0.028421 0.004432 0.000053 -0.051846 0.004479 7 C 4.921823 0.440955 -0.058823 -0.015195 0.374816 -0.040975 8 C 0.440955 4.789147 0.333387 -0.021095 -0.048083 -0.004028 9 O -0.058823 0.333387 8.276542 0.201576 -0.010674 -0.044930 10 H -0.015195 -0.021095 0.201576 0.300712 -0.008353 0.098301 11 C 0.374816 -0.048083 -0.010674 -0.008353 4.932719 0.414829 12 N -0.040975 -0.004028 -0.044930 0.098301 0.414829 7.044425 13 C 0.003903 0.000900 0.000228 -0.001683 -0.040516 0.297349 14 C 0.000506 -0.000009 -0.000031 0.000565 -0.011015 -0.063570 15 C 0.000001 -0.000000 0.000000 -0.000011 0.000331 0.006269 16 C 0.000000 0.000000 0.000000 0.000001 0.000016 0.000333 17 C 0.000002 -0.000000 -0.000001 0.000025 -0.000193 0.005051 18 C -0.000398 0.000011 0.000084 -0.000915 0.003025 -0.061608 19 H -0.000039 -0.000002 -0.000101 0.001344 0.000094 -0.002154 20 H -0.000000 0.000000 -0.000000 -0.000001 0.000001 -0.000116 21 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.000118 26 H -0.000215 0.000009 -0.000002 -0.000000 0.003602 -0.009498 27 H -0.060591 0.004881 -0.000419 0.001807 0.339982 -0.058683 28 H -0.046318 0.004268 -0.000047 0.000003 -0.007853 0.000180 29 H 0.003448 0.000776 0.000002 0.000000 -0.000175 0.000001 30 H 0.000444 0.004121 -0.000052 0.000004 0.000001 -0.000000 31 H 0.000004 0.000117 -0.000001 -0.000000 -0.000000 0.000000 32 H 0.000000 -0.000514 -0.000006 0.000000 0.000000 -0.000000 33 H -0.000000 -0.000506 -0.000006 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 0.000012 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 C -0.000100 -0.000017 -0.000000 0.000000 -0.000000 0.000002 7 C 0.003903 0.000506 0.000001 0.000000 0.000002 -0.000398 8 C 0.000900 -0.000009 -0.000000 0.000000 -0.000000 0.000011 9 O 0.000228 -0.000031 0.000000 0.000000 -0.000001 0.000084 10 H -0.001683 0.000565 -0.000011 0.000001 0.000025 -0.000915 11 C -0.040516 -0.011015 0.000331 0.000016 -0.000193 0.003025 12 N 0.297349 -0.063570 0.006269 0.000333 0.005051 -0.061608 13 C 4.551537 0.509975 -0.008956 -0.028440 -0.013962 0.526782 14 C 0.509975 5.053589 0.477386 -0.028440 -0.050293 -0.062752 15 C -0.008956 0.477386 4.976229 0.557340 -0.022267 -0.047909 16 C -0.028440 -0.028440 0.557340 4.612095 0.539831 -0.025396 17 C -0.013962 -0.050293 -0.022267 0.539831 4.977514 0.498623 18 C 0.526782 -0.062752 -0.047909 -0.025396 0.498623 5.003439 19 H -0.039133 0.006928 0.000324 0.003787 -0.040118 0.346412 20 H 0.003687 0.000506 0.006030 -0.047241 0.355855 -0.041126 21 C 0.000241 0.007868 -0.057777 0.352919 -0.067162 0.006719 22 H 0.000027 -0.000202 0.002082 -0.027516 -0.002732 0.000048 23 H 0.000028 -0.000162 -0.000966 -0.026348 -0.002310 -0.000111 24 H 0.000010 0.000126 -0.002757 -0.028784 0.003336 -0.000162 25 H 0.003235 -0.041357 0.350484 -0.041748 0.006201 0.000607 26 H -0.041650 0.347105 -0.038945 0.003597 0.000594 0.005595 27 H -0.008973 0.010076 -0.000478 -0.000016 0.000006 0.000547 28 H -0.000007 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 33 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 0.000000 -0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 C -0.000039 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000000 9 O -0.000101 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H 0.001344 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 11 C 0.000094 0.000001 -0.000000 0.000000 -0.000000 -0.000000 12 N -0.002154 -0.000116 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.039133 0.003687 0.000241 0.000027 0.000028 0.000010 14 C 0.006928 0.000506 0.007868 -0.000202 -0.000162 0.000126 15 C 0.000324 0.006030 -0.057777 0.002082 -0.000966 -0.002757 16 C 0.003787 -0.047241 0.352919 -0.027516 -0.026348 -0.028784 17 C -0.040118 0.355855 -0.067162 -0.002732 -0.002310 0.003336 18 C 0.346412 -0.041126 0.006719 0.000048 -0.000111 -0.000162 19 H 0.589972 -0.005803 -0.000159 -0.000006 0.000002 0.000002 20 H -0.005803 0.606037 -0.008665 0.003707 0.000973 0.000013 21 C -0.000159 -0.008665 5.215845 0.364315 0.362515 0.364825 22 H -0.000006 0.003707 0.364315 0.559134 -0.032326 -0.027121 23 H 0.000002 0.000973 0.362515 -0.032326 0.561965 -0.029349 24 H 0.000002 0.000013 0.364825 -0.027121 -0.029349 0.557373 25 H 0.000019 -0.000195 -0.010077 0.000044 0.000290 0.006332 26 H -0.000173 0.000019 -0.000178 0.000002 0.000003 -0.000009 27 H 0.000077 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 30 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000009 0.006581 2 O -0.000000 0.000000 0.000000 0.000002 -0.000045 -0.007862 3 C -0.000000 -0.000000 -0.000250 0.000269 0.003100 -0.046366 4 C 0.000000 -0.000000 0.000025 0.005226 -0.038990 0.353765 5 C -0.000000 -0.000000 0.000237 -0.041178 0.358511 -0.038293 6 C 0.000000 -0.000004 -0.005907 0.354559 -0.036846 0.004871 7 C -0.000000 -0.000215 -0.060591 -0.046318 0.003448 0.000444 8 C 0.000000 0.000009 0.004881 0.004268 0.000776 0.004121 9 O -0.000000 -0.000002 -0.000419 -0.000047 0.000002 -0.000052 10 H 0.000000 -0.000000 0.001807 0.000003 0.000000 0.000004 11 C -0.000007 0.003602 0.339982 -0.007853 -0.000175 0.000001 12 N -0.000118 -0.009498 -0.058683 0.000180 0.000001 -0.000000 13 C 0.003235 -0.041650 -0.008973 -0.000007 -0.000000 -0.000000 14 C -0.041357 0.347105 0.010076 -0.000002 0.000000 0.000000 15 C 0.350484 -0.038945 -0.000478 -0.000000 -0.000000 0.000000 16 C -0.041748 0.003597 -0.000016 0.000000 -0.000000 -0.000000 17 C 0.006201 0.000594 0.000006 -0.000000 -0.000000 0.000000 18 C 0.000607 0.005595 0.000547 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000173 0.000077 0.000000 0.000000 -0.000000 20 H -0.000195 0.000019 0.000000 -0.000000 0.000000 -0.000000 21 C -0.010077 -0.000178 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000044 0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000290 0.000003 0.000000 0.000000 0.000000 -0.000000 24 H 0.006332 -0.000009 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.606863 -0.005467 0.000025 0.000000 0.000000 -0.000000 26 H -0.005467 0.598228 0.005364 0.000006 0.000000 -0.000000 27 H 0.000025 0.005364 0.626785 0.007753 -0.000001 -0.000000 28 H 0.000000 0.000006 0.007753 0.602360 -0.005155 -0.000188 29 H 0.000000 0.000000 -0.000001 -0.005155 0.592945 -0.005423 30 H -0.000000 -0.000000 -0.000000 -0.000188 -0.005423 0.590104 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001541 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001574 31 32 33 1 C 0.387684 0.361557 0.361563 2 O -0.033854 -0.035363 -0.035350 3 C 0.003383 -0.005655 -0.005677 4 C 0.000077 0.006100 0.006037 5 C -0.000002 -0.000085 -0.000088 6 C 0.000000 -0.000010 -0.000010 7 C 0.000004 0.000000 -0.000000 8 C 0.000117 -0.000514 -0.000506 9 O -0.000001 -0.000006 -0.000006 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000004 0.000004 30 H -0.000092 0.001541 0.001574 31 H 0.533452 -0.031631 -0.031692 32 H -0.031631 0.605287 -0.050806 33 H -0.031692 -0.050806 0.605424 Mulliken charges: 1 1 C -0.214727 2 O -0.493565 3 C 0.353759 4 C -0.202737 5 C -0.146646 6 C -0.199979 7 C 0.091122 8 C 0.254294 9 O -0.640156 10 H 0.439237 11 C 0.096070 12 N -0.585351 13 C 0.285499 14 C -0.156780 15 C -0.196411 16 C 0.184010 17 C -0.188001 18 C -0.151518 19 H 0.138726 20 H 0.126318 21 C -0.531228 22 H 0.160544 23 H 0.165797 24 H 0.156163 25 H 0.124869 26 H 0.132017 27 H 0.137755 28 H 0.126124 29 H 0.127854 30 H 0.135270 31 H 0.172556 32 H 0.149582 33 H 0.149533 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256944 2 O -0.493565 3 C 0.353759 4 C -0.067467 5 C -0.018792 6 C -0.073855 7 C 0.091122 8 C 0.254294 9 O -0.200919 11 C 0.233825 12 N -0.585351 13 C 0.285499 14 C -0.024763 15 C -0.071542 16 C 0.184010 17 C -0.061683 18 C -0.012792 21 C -0.048724 Electronic spatial extent (au): = 7289.3259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= 1.9229 Z= 0.2630 Tot= 1.9414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8069 YY= -100.3900 ZZ= -107.4439 XY= 1.1686 XZ= -0.2486 YZ= -2.1876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.7401 YY= -5.8431 ZZ= -12.8970 XY= 1.1686 XZ= -0.2486 YZ= -2.1876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.9388 YYY= -2.6113 ZZZ= -2.9993 XYY= 2.2416 XXY= -21.6650 XXZ= -3.1385 XZZ= 5.3375 YZZ= -7.3691 YYZ= 2.7817 XYZ= 11.3485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7329.4968 YYYY= -983.6103 ZZZZ= -194.0153 XXXY= -149.0452 XXXZ= -33.5616 YYYX= -16.1173 YYYZ= -0.0769 ZZZX= -13.7808 ZZZY= -1.6485 XXYY= -1513.6177 XXZZ= -1507.3098 YYZZ= -208.0120 XXYZ= -25.6698 YYXZ= 2.4552 ZZXY= -28.5142 N-N= 1.185282906243D+03 E-N=-4.197024170920D+03 KE= 7.784065247420D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\26-Jan- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H15O2N E-imin e o-vanilin p-toluidine conformer 1 C1\\0,1\C,0.0942114894,0.259210715 ,-0.0413553819\O,0.049767175,0.2215096541,1.3738164942\C,1.2224390739, 0.0436398762,2.0441128923\C,2.4727505849,-0.1085419074,1.4533222759\C, 3.6257219778,-0.2880676477,2.2397899954\C,3.5239677356,-0.3142196026,3 .6161026619\C,2.2678063014,-0.1599461532,4.2463897475\C,1.1046599167,0 .0189471363,3.4588238306\O,-0.116213214,0.1657803143,3.9901358716\H,-0 .0067300435,0.1163077484,4.9815958099\C,2.1879949942,-0.1890288219,5.6 942727088\N,1.0727468766,-0.0630880982,6.3356258468\C,1.0374946147,-0. 0411373844,7.7428792283\C,2.0486033337,0.5255042529,8.5351782154\C,1.9 37740125,0.5239625069,9.9244714147\C,0.8269986956,-0.0345125654,10.568 767513\C,-0.1881182596,-0.5788528542,9.7674432163\C,-0.0944347031,-0.5 739445395,8.3802464795\H,-0.888598445,-0.9917949843,7.7683702228\H,-1. 0706668258,-1.0054230622,10.2392458118\C,0.7219002584,-0.0548934831,12 .0755284609\H,-0.2896939997,0.2000225478,12.4116585153\H,0.9534234171, -1.0500133416,12.4786046223\H,1.4180782242,0.6539910526,12.5352878721\ H,2.7263584953,0.9793844688,10.519423137\H,2.9031529457,1.0025522333,8 .0636010814\H,3.1347930269,-0.3392085854,6.2295621227\H,4.4071637942,- 0.4522102845,4.2349645829\H,4.5896900015,-0.405188048,1.7542592218\H,2 .5669962958,-0.0904780208,0.3733862685\H,-0.936408997,0.4088866728,-0. 3680887652\H,0.7143484757,1.0898634442,-0.4055539236\H,0.4742622582,-0 .6826640899,-0.460461952\\Version=ES64L-G16RevC.01\State=1-A\HF=-785.8 181259\RMSD=4.574e-09\RMSF=1.677e-06\Dipole=0.7542051,-0.1036398,0.061 7317\Quadrupole=-4.1778032,-9.5838871,13.7616903,1.6534571,-1.9345367, -0.2850922\PG=C01 [X(C15H15N1O2)]\\@ The archive entry for this job was punched. HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 1 hours 38 minutes 39.9 seconds. Elapsed time: 0 days 1 hours 39 minutes 2.1 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 26 12:11:41 2024. 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-1704971/93778/Gau-114268.chk" ------------------------------------------------------ C15H15O2N E-imine o-vanilin p-toluidine conformer 1 C1 ------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0942114894,0.259210715,-0.0413553819 O,0,0.049767175,0.2215096541,1.3738164942 C,0,1.2224390739,0.0436398762,2.0441128923 C,0,2.4727505849,-0.1085419074,1.4533222759 C,0,3.6257219778,-0.2880676477,2.2397899954 C,0,3.5239677356,-0.3142196026,3.6161026619 C,0,2.2678063014,-0.1599461532,4.2463897475 C,0,1.1046599167,0.0189471363,3.4588238306 O,0,-0.116213214,0.1657803143,3.9901358716 H,0,-0.0067300435,0.1163077484,4.9815958099 C,0,2.1879949942,-0.1890288219,5.6942727088 N,0,1.0727468766,-0.0630880982,6.3356258468 C,0,1.0374946147,-0.0411373844,7.7428792283 C,0,2.0486033337,0.5255042529,8.5351782154 C,0,1.937740125,0.5239625069,9.9244714147 C,0,0.8269986956,-0.0345125654,10.568767513 C,0,-0.1881182596,-0.5788528542,9.7674432163 C,0,-0.0944347031,-0.5739445395,8.3802464795 H,0,-0.888598445,-0.9917949843,7.7683702228 H,0,-1.0706668258,-1.0054230622,10.2392458118 C,0,0.7219002584,-0.0548934831,12.0755284609 H,0,-0.2896939997,0.2000225478,12.4116585153 H,0,0.9534234171,-1.0500133416,12.4786046223 H,0,1.4180782242,0.6539910526,12.5352878721 H,0,2.7263584953,0.9793844688,10.519423137 H,0,2.9031529457,1.0025522333,8.0636010814 H,0,3.1347930269,-0.3392085854,6.2295621227 H,0,4.4071637942,-0.4522102845,4.2349645829 H,0,4.5896900015,-0.405188048,1.7542592218 H,0,2.5669962958,-0.0904780208,0.3733862685 H,0,-0.936408997,0.4088866728,-0.3680887652 H,0,0.7143484757,1.0898634442,-0.4055539236 H,0,0.4742622582,-0.6826640899,-0.460461952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3624 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4198 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4072 calculate D2E/DX2 analytically ! ! R9 R(4,30) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3803 calculate D2E/DX2 analytically ! ! R11 R(5,29) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4139 calculate D2E/DX2 analytically ! ! R13 R(6,28) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.416 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.4504 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3395 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9987 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.2927 calculate D2E/DX2 analytically ! ! R19 R(11,27) 1.098 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.404 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4041 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3937 calculate D2E/DX2 analytically ! ! R24 R(14,26) 1.0864 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4003 calculate D2E/DX2 analytically ! ! R26 R(15,25) 1.0878 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.4032 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.5106 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3904 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0879 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0861 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.096 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! R34 R(21,24) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 105.8497 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.6557 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.6637 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 109.2714 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 109.2675 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 109.0513 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9079 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.3747 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 114.9041 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.7212 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.8631 calculate D2E/DX2 analytically ! ! A12 A(3,4,30) 119.9532 calculate D2E/DX2 analytically ! ! A13 A(5,4,30) 119.1837 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.9536 calculate D2E/DX2 analytically ! ! A15 A(4,5,29) 119.4274 calculate D2E/DX2 analytically ! ! A16 A(6,5,29) 120.6191 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.5258 calculate D2E/DX2 analytically ! ! A18 A(5,6,28) 120.6692 calculate D2E/DX2 analytically ! ! A19 A(7,6,28) 118.805 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.7117 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 119.4543 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.834 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.2244 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 117.9634 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 122.8121 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 106.763 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 122.7395 calculate D2E/DX2 analytically ! ! A28 A(7,11,27) 116.2306 calculate D2E/DX2 analytically ! ! A29 A(12,11,27) 121.025 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 121.2689 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 123.5275 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 117.9057 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 118.5271 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.3182 calculate D2E/DX2 analytically ! ! A35 A(13,14,26) 119.9177 calculate D2E/DX2 analytically ! ! A36 A(15,14,26) 119.7201 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 121.4802 calculate D2E/DX2 analytically ! ! A38 A(14,15,25) 119.1482 calculate D2E/DX2 analytically ! ! A39 A(16,15,25) 119.3663 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 117.763 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 121.3012 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 120.9357 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 121.3097 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 119.4292 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.2588 calculate D2E/DX2 analytically ! ! A46 A(13,18,17) 120.5688 calculate D2E/DX2 analytically ! ! A47 A(13,18,19) 118.6675 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 120.76 calculate D2E/DX2 analytically ! ! A49 A(16,21,22) 111.5298 calculate D2E/DX2 analytically ! ! A50 A(16,21,23) 111.3229 calculate D2E/DX2 analytically ! ! A51 A(16,21,24) 111.464 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 107.0216 calculate D2E/DX2 analytically ! ! A53 A(22,21,24) 107.91 calculate D2E/DX2 analytically ! ! A54 A(23,21,24) 107.3674 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) -179.9218 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,3) -61.1143 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 61.271 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.1406 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.8605 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9536 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,30) -0.0108 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0452 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,30) 179.988 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9515 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.1464 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0495 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.8525 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0268 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,29) 179.9595 calculate D2E/DX2 analytically ! ! D16 D(30,4,5,6) -179.9701 calculate D2E/DX2 analytically ! ! D17 D(30,4,5,29) 0.0162 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.0876 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,28) -179.9996 calculate D2E/DX2 analytically ! ! D20 D(29,5,6,7) 179.9263 calculate D2E/DX2 analytically ! ! D21 D(29,5,6,28) 0.0142 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.182 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,11) -179.9024 calculate D2E/DX2 analytically ! ! D24 D(28,6,7,8) -179.9043 calculate D2E/DX2 analytically ! ! D25 D(28,6,7,11) 0.0113 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) -0.1614 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 179.7357 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,3) 179.9242 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,9) -0.1787 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) -179.5424 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,27) -0.3454 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,12) 0.3723 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,27) 179.5693 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 179.6027 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -0.2956 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,13) -177.3716 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,13) 3.4689 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 34.2862 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) -148.0415 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,15) 179.2586 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,26) 1.678 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 1.6 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,26) -175.9806 calculate D2E/DX2 analytically ! ! D44 D(12,13,18,17) -179.9089 calculate D2E/DX2 analytically ! ! D45 D(12,13,18,19) 0.7897 calculate D2E/DX2 analytically ! ! D46 D(14,13,18,17) -2.1175 calculate D2E/DX2 analytically ! ! D47 D(14,13,18,19) 178.5811 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) -0.0778 calculate D2E/DX2 analytically ! ! D49 D(13,14,15,25) -179.232 calculate D2E/DX2 analytically ! ! D50 D(26,14,15,16) 177.5076 calculate D2E/DX2 analytically ! ! D51 D(26,14,15,25) -1.6466 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) -0.9353 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,21) 178.9527 calculate D2E/DX2 analytically ! ! D54 D(25,15,16,17) 178.2171 calculate D2E/DX2 analytically ! ! D55 D(25,15,16,21) -1.8949 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) 0.4134 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,20) -179.0252 calculate D2E/DX2 analytically ! ! D58 D(21,16,17,18) -179.475 calculate D2E/DX2 analytically ! ! D59 D(21,16,17,20) 1.0864 calculate D2E/DX2 analytically ! ! D60 D(15,16,21,22) 137.9069 calculate D2E/DX2 analytically ! ! D61 D(15,16,21,23) -102.6336 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,24) 17.2202 calculate D2E/DX2 analytically ! ! D63 D(17,16,21,22) -42.2087 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,23) 77.2508 calculate D2E/DX2 analytically ! ! D65 D(17,16,21,24) -162.8953 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) 1.1253 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) -179.5881 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) -179.4352 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) -0.1486 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 0.094211 0.259211 -0.041355 2 8 0 0.049767 0.221510 1.373816 3 6 0 1.222439 0.043640 2.044113 4 6 0 2.472751 -0.108542 1.453322 5 6 0 3.625722 -0.288068 2.239790 6 6 0 3.523968 -0.314220 3.616103 7 6 0 2.267806 -0.159946 4.246390 8 6 0 1.104660 0.018947 3.458824 9 8 0 -0.116213 0.165780 3.990136 10 1 0 -0.006730 0.116308 4.981596 11 6 0 2.187995 -0.189029 5.694273 12 7 0 1.072747 -0.063088 6.335626 13 6 0 1.037495 -0.041137 7.742879 14 6 0 2.048603 0.525504 8.535178 15 6 0 1.937740 0.523963 9.924471 16 6 0 0.826999 -0.034513 10.568768 17 6 0 -0.188118 -0.578853 9.767443 18 6 0 -0.094435 -0.573945 8.380246 19 1 0 -0.888598 -0.991795 7.768370 20 1 0 -1.070667 -1.005423 10.239246 21 6 0 0.721900 -0.054893 12.075528 22 1 0 -0.289694 0.200023 12.411659 23 1 0 0.953423 -1.050013 12.478605 24 1 0 1.418078 0.653991 12.535288 25 1 0 2.726358 0.979384 10.519423 26 1 0 2.903153 1.002552 8.063601 27 1 0 3.134793 -0.339209 6.229562 28 1 0 4.407164 -0.452210 4.234965 29 1 0 4.589690 -0.405188 1.754259 30 1 0 2.566996 -0.090478 0.373386 31 1 0 -0.936409 0.408887 -0.368089 32 1 0 0.714348 1.089863 -0.405554 33 1 0 0.474262 -0.682664 -0.460462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416371 0.000000 3 C 2.380871 1.362386 0.000000 4 C 2.833152 2.446652 1.391212 0.000000 5 C 4.239658 3.714436 2.433945 1.407162 0.000000 6 C 5.046687 4.169523 2.810027 2.413499 1.380317 7 C 4.825450 3.649230 2.446275 2.801048 2.426271 8 C 3.651025 2.345439 1.419820 2.431041 2.817101 9 O 4.038060 2.622171 2.365146 3.635025 4.155932 10 H 5.025997 3.609755 3.185113 4.318228 4.568996 11 C 6.122277 4.838068 3.782869 4.251262 3.743036 12 N 6.459667 5.074154 4.295449 5.079268 4.831580 13 C 7.846929 6.450546 5.702397 6.451591 6.086369 14 C 8.800425 7.441294 6.561149 7.122822 6.540727 15 C 10.138363 8.761827 7.927321 8.511561 7.909678 16 C 10.639453 9.231292 8.534179 9.263116 8.790279 17 C 9.848583 8.435054 7.875722 8.742198 8.443666 18 C 8.464816 7.052914 6.500935 7.401981 7.185158 19 H 7.970116 6.575938 6.188354 7.208234 7.172135 20 H 10.423387 9.019788 8.574326 9.515916 9.303868 21 C 12.137196 10.726360 10.044379 10.765669 10.258085 22 H 12.459071 11.043082 10.478407 11.305372 10.910345 23 H 12.617516 11.213817 10.495097 11.169224 10.609197 24 H 12.652290 11.253344 10.510735 11.158125 10.571587 25 H 10.907653 9.559322 8.658422 9.134664 8.424228 26 H 8.610054 7.314715 6.322859 6.716812 6.008709 27 H 6.994830 5.780143 4.617538 4.827419 4.020188 28 H 6.115112 5.256137 3.897200 3.405524 2.149027 29 H 4.886203 4.598737 3.409375 2.158702 1.085676 30 H 2.531592 2.726654 2.148755 1.084191 2.154856 31 H 1.091483 2.010445 3.257721 3.899697 5.300926 32 H 1.098724 2.088508 2.711754 2.825522 4.168049 33 H 1.098734 2.088613 2.712965 2.825976 4.168785 6 7 8 9 10 6 C 0.000000 7 C 1.413861 0.000000 8 C 2.447200 1.416041 0.000000 9 O 3.690693 2.419775 1.339546 0.000000 10 H 3.809954 2.406317 1.887724 0.998713 0.000000 11 C 2.473719 1.450373 2.492810 2.887793 2.327650 12 N 3.669790 2.408829 2.878148 2.639570 1.740934 13 C 4.825703 3.708534 4.285003 3.931531 2.956329 14 C 5.203762 4.348747 5.188160 5.047102 4.125504 15 C 6.558520 5.728637 6.538628 6.289941 5.327210 16 C 7.462669 6.485686 7.115564 6.648922 5.651048 17 C 7.189479 6.057151 6.467404 5.825541 4.839472 18 C 5.988101 4.779158 5.099975 4.452049 3.469145 19 H 6.096817 4.802001 4.854572 4.026365 3.125971 20 H 8.090393 6.911914 7.194130 6.429158 5.480249 21 C 8.915196 7.980995 8.625518 8.131710 7.133309 22 H 9.600535 8.563994 9.062575 8.423379 7.435920 23 H 9.257053 8.383864 9.084162 8.641550 7.647702 24 H 9.215426 8.371999 9.104049 8.695517 7.705676 25 H 7.068623 6.392127 7.307832 7.167549 6.235560 26 H 4.679695 4.040566 5.040439 5.139054 4.330312 27 H 2.642395 2.171813 3.453506 3.979835 3.410877 28 H 1.087229 2.159259 3.425042 4.571957 4.512552 29 H 2.147208 3.414967 3.902674 5.241247 5.640455 30 H 3.388372 3.885164 3.416186 4.510672 5.282274 31 H 6.024253 5.646590 4.354684 4.441390 5.437741 32 H 5.102855 5.061209 4.028973 4.567915 5.521698 33 H 5.104394 5.064039 4.031186 4.569063 5.521386 11 12 13 14 15 11 C 0.000000 12 N 1.292661 0.000000 13 C 2.354211 1.407866 0.000000 14 C 2.932700 2.477250 1.403981 0.000000 15 C 4.297158 3.738001 2.426752 1.393710 0.000000 16 C 5.063288 4.240365 2.833725 2.437503 1.400271 17 C 4.731659 3.692312 2.426958 2.782266 2.400028 18 C 3.545716 2.409100 1.404060 2.413587 2.778447 19 H 3.796280 2.600409 2.148077 3.393722 3.864516 20 H 5.651739 4.551974 3.406764 3.870069 3.389486 21 C 6.548882 5.750621 4.344150 3.825060 2.537792 22 H 7.170326 6.232467 4.859742 4.538796 3.354475 23 H 6.949289 6.222897 4.842726 4.385463 3.157511 24 H 6.935629 6.250541 4.857492 4.051537 2.665205 25 H 4.993706 4.617937 3.406306 2.145364 1.087794 26 H 2.746822 2.733473 2.161673 1.086377 2.150328 27 H 1.097960 2.083153 2.603389 2.691357 3.978738 28 H 2.668999 3.960117 4.881508 5.001057 6.278651 29 H 4.619369 5.785745 6.972388 7.300971 8.639938 30 H 5.335278 6.146693 7.526702 8.201403 9.591492 31 H 6.846286 7.014218 8.359822 9.391063 10.686944 32 H 6.404302 6.848449 8.232894 9.057341 10.417598 33 H 6.407910 6.850465 8.247642 9.211936 10.556730 16 17 18 19 20 16 C 0.000000 17 C 1.403171 0.000000 18 C 2.435087 1.390365 0.000000 19 H 3.420802 2.158121 1.086134 0.000000 20 H 2.156939 1.087866 2.143614 2.477612 0.000000 21 C 1.510559 2.535730 3.819807 4.692878 2.736556 22 H 2.167546 2.758412 4.109676 4.831070 2.604303 23 H 2.166726 2.979179 4.256899 5.057939 3.018883 24 H 2.165783 3.429393 4.589106 5.545527 3.770851 25 H 2.153599 3.389359 3.865978 4.951944 4.293642 26 H 3.414935 3.867800 3.401638 4.294410 4.955466 27 H 4.924171 4.859606 3.886960 4.356774 5.848701 28 H 7.287600 7.193120 6.120667 6.389147 8.146414 29 H 9.591184 9.331063 8.116231 8.156303 10.217383 30 H 10.342946 9.801912 8.451436 8.212143 10.554852 31 H 11.086976 10.211003 8.843543 8.256280 10.702049 32 H 11.032345 10.348378 8.978456 8.585789 10.994920 33 H 11.053887 10.249857 8.859648 8.346654 10.815485 21 22 23 24 25 21 C 0.000000 22 H 1.096033 0.000000 23 H 1.098334 1.764203 0.000000 24 H 1.094788 1.771400 1.767130 0.000000 25 H 2.740264 3.644795 3.331688 2.425116 0.000000 26 H 4.687389 5.453799 5.244686 4.724714 2.462287 27 H 6.330735 7.087750 6.656887 6.610275 4.506486 28 H 8.672570 9.452206 8.957862 8.891214 6.661005 29 H 11.027742 11.736900 11.342390 11.287673 9.067367 30 H 11.846762 12.375988 12.249924 12.238713 10.203532 31 H 12.562193 12.797805 13.066652 13.118720 11.501272 32 H 12.533473 12.887236 13.062839 12.967290 11.109254 33 H 12.554142 12.924947 12.953146 13.098357 11.331029 26 27 28 29 30 26 H 0.000000 27 H 2.284224 0.000000 28 H 4.363123 2.368568 0.000000 29 H 6.680863 4.706316 2.487856 0.000000 30 H 7.774775 5.888893 4.292884 2.469239 0.000000 31 H 9.283753 7.788667 7.105164 5.975353 3.615660 32 H 8.747861 7.205939 6.127747 4.681692 2.330720 33 H 9.022146 7.207830 6.129262 4.681744 2.329275 31 32 33 31 H 0.000000 32 H 1.786094 0.000000 33 H 1.786060 1.789556 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.555369 -1.523438 -0.241589 2 8 0 4.139793 -1.483585 -0.215817 3 6 0 3.538994 -0.273097 -0.043034 4 6 0 4.201839 0.939844 0.114710 5 6 0 3.483892 2.137579 0.288163 6 6 0 2.103792 2.117912 0.302685 7 6 0 1.401191 0.901482 0.142515 8 6 0 2.119623 -0.306476 -0.030301 9 8 0 1.517856 -1.493570 -0.182182 10 1 0 0.534287 -1.325277 -0.141001 11 6 0 -0.049069 0.907978 0.159376 12 7 0 -0.754568 -0.167130 0.027511 13 6 0 -2.161190 -0.118573 -0.006296 14 6 0 -2.887112 0.937880 -0.579101 15 6 0 -4.280504 0.909892 -0.589302 16 6 0 -4.994441 -0.160525 -0.036798 17 6 0 -4.259561 -1.221517 0.513781 18 6 0 -2.869256 -1.210553 0.520589 19 1 0 -2.309267 -2.039712 0.943194 20 1 0 -4.786625 -2.074414 0.935945 21 6 0 -6.504904 -0.175768 -0.029145 22 1 0 -6.898477 -1.165572 -0.287363 23 1 0 -6.901860 0.079357 0.962658 24 1 0 -6.916429 0.546520 -0.741541 25 1 0 -4.823612 1.732508 -1.049337 26 1 0 -2.361514 1.762840 -1.051756 27 1 0 -0.528313 1.884957 0.305499 28 1 0 1.537444 3.036375 0.435886 29 1 0 4.024923 3.070947 0.409825 30 1 0 5.285583 0.969654 0.105779 31 1 0 5.821442 -2.571680 -0.389002 32 1 0 5.962813 -0.926094 -1.068852 33 1 0 5.988397 -1.168980 0.703960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3492676 0.1574542 0.1431811 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1185.2829062430 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.69D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93778/Gau-114268.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) = -785.818125895 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 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=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.61D+02 1.43D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 5.09D+01 1.04D+00. 99 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.87D-01 8.90D-02. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-03 5.12D-03. 99 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.65D-06 1.02D-04. 74 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.46D-09 3.20D-06. 9 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.31D-12 9.56D-08. 3 vectors produced by pass 7 Test12= 1.51D-14 1.00D-09 XBig12= 1.07D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.27D-15 Solved reduced A of dimension 581 with 102 vectors. Isotropic polarizability for W= 0.000000 197.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17384 -19.15631 -14.34350 -10.25124 -10.24371 Alpha occ. eigenvalues -- -10.24361 -10.23834 -10.22208 -10.19758 -10.19588 Alpha occ. eigenvalues -- -10.19209 -10.19130 -10.18995 -10.18965 -10.18837 Alpha occ. eigenvalues -- -10.18772 -10.18541 -10.18531 -1.06648 -1.04136 Alpha occ. eigenvalues -- -0.93874 -0.85396 -0.84421 -0.77945 -0.75475 Alpha occ. eigenvalues -- -0.74571 -0.74455 -0.69557 -0.68950 -0.64426 Alpha occ. eigenvalues -- -0.61502 -0.59891 -0.59045 -0.57381 -0.53658 Alpha occ. eigenvalues -- -0.52427 -0.50659 -0.48074 -0.47215 -0.46672 Alpha occ. eigenvalues -- -0.46080 -0.45783 -0.44442 -0.42916 -0.42110 Alpha occ. eigenvalues -- -0.42029 -0.41807 -0.41179 -0.39511 -0.38979 Alpha occ. eigenvalues -- -0.38103 -0.37035 -0.35690 -0.35215 -0.34240 Alpha occ. eigenvalues -- -0.33808 -0.33464 -0.32608 -0.31082 -0.27718 Alpha occ. eigenvalues -- -0.25119 -0.24776 -0.21595 -0.19956 Alpha virt. eigenvalues -- -0.05685 -0.00172 0.01399 0.01803 0.05674 Alpha virt. eigenvalues -- 0.09025 0.09817 0.10922 0.11118 0.12304 Alpha virt. eigenvalues -- 0.13101 0.14568 0.14708 0.15589 0.16500 Alpha virt. eigenvalues -- 0.16777 0.17061 0.17651 0.18364 0.18627 Alpha virt. eigenvalues -- 0.19563 0.19984 0.21416 0.22788 0.23299 Alpha virt. eigenvalues -- 0.25264 0.27156 0.30445 0.31130 0.32510 Alpha virt. eigenvalues -- 0.33420 0.33855 0.34341 0.36359 0.38052 Alpha virt. eigenvalues -- 0.39831 0.43320 0.47555 0.49654 0.49999 Alpha virt. eigenvalues -- 0.51106 0.51463 0.51730 0.52456 0.52762 Alpha virt. eigenvalues -- 0.54248 0.55022 0.55275 0.55816 0.56954 Alpha virt. eigenvalues -- 0.57651 0.58210 0.58885 0.59429 0.59836 Alpha virt. eigenvalues -- 0.60381 0.60807 0.60875 0.61420 0.62347 Alpha virt. eigenvalues -- 0.62732 0.63982 0.64916 0.65967 0.66849 Alpha virt. eigenvalues -- 0.67619 0.68714 0.69622 0.70583 0.72847 Alpha virt. eigenvalues -- 0.73320 0.74036 0.74807 0.78190 0.79756 Alpha virt. eigenvalues -- 0.80884 0.81240 0.82867 0.83569 0.83933 Alpha virt. eigenvalues -- 0.84420 0.85351 0.86073 0.87083 0.87280 Alpha virt. eigenvalues -- 0.89009 0.89427 0.90090 0.90367 0.91122 Alpha virt. eigenvalues -- 0.93009 0.94074 0.95616 0.96702 0.97932 Alpha virt. eigenvalues -- 0.99218 1.00219 1.00432 1.01634 1.03158 Alpha virt. eigenvalues -- 1.04600 1.06312 1.08096 1.08591 1.09548 Alpha virt. eigenvalues -- 1.10965 1.11525 1.14791 1.16128 1.17567 Alpha virt. eigenvalues -- 1.19204 1.19765 1.22403 1.23966 1.25882 Alpha virt. eigenvalues -- 1.26933 1.30968 1.31783 1.32559 1.33882 Alpha virt. eigenvalues -- 1.36794 1.37558 1.39812 1.41169 1.41989 Alpha virt. eigenvalues -- 1.43308 1.45682 1.46093 1.46868 1.47199 Alpha virt. eigenvalues -- 1.47749 1.50450 1.51612 1.52353 1.53091 Alpha virt. eigenvalues -- 1.54866 1.60773 1.66991 1.69487 1.74835 Alpha virt. eigenvalues -- 1.75839 1.76054 1.78129 1.79147 1.80105 Alpha virt. eigenvalues -- 1.81594 1.82327 1.83150 1.84198 1.85031 Alpha virt. eigenvalues -- 1.88481 1.90134 1.90731 1.91441 1.92749 Alpha virt. eigenvalues -- 1.93132 1.94730 1.97096 1.97860 1.98216 Alpha virt. eigenvalues -- 2.00702 2.03038 2.04379 2.05565 2.06728 Alpha virt. eigenvalues -- 2.10204 2.11146 2.12549 2.14247 2.14923 Alpha virt. eigenvalues -- 2.15820 2.19040 2.20598 2.22879 2.23619 Alpha virt. eigenvalues -- 2.24727 2.26491 2.28802 2.29694 2.31031 Alpha virt. eigenvalues -- 2.31636 2.32291 2.33476 2.35634 2.36188 Alpha virt. eigenvalues -- 2.36936 2.38891 2.40660 2.45408 2.48637 Alpha virt. eigenvalues -- 2.50911 2.51614 2.56758 2.59620 2.60890 Alpha virt. eigenvalues -- 2.61501 2.63039 2.65101 2.66417 2.68264 Alpha virt. eigenvalues -- 2.69411 2.71170 2.75166 2.77189 2.80183 Alpha virt. eigenvalues -- 2.81506 2.84546 2.85007 2.89834 2.90921 Alpha virt. eigenvalues -- 2.95305 2.97585 3.04380 3.11560 3.20289 Alpha virt. eigenvalues -- 3.30039 3.42134 3.45324 3.96967 4.07553 Alpha virt. eigenvalues -- 4.09136 4.09830 4.11567 4.13016 4.14492 Alpha virt. eigenvalues -- 4.19180 4.21468 4.25328 4.28079 4.33301 Alpha virt. eigenvalues -- 4.35027 4.42344 4.46831 4.59460 4.73655 Alpha virt. eigenvalues -- 5.01004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891152 0.250719 -0.043106 -0.007207 0.000257 -0.000000 2 O 0.250719 8.188557 0.282749 -0.068640 0.003331 0.000290 3 C -0.043106 0.282749 4.676058 0.503575 -0.002015 -0.039031 4 C -0.007207 -0.068640 0.503575 5.095920 0.490565 -0.041843 5 C 0.000257 0.003331 -0.002015 0.490565 4.881090 0.539227 6 C -0.000000 0.000290 -0.039031 -0.041843 0.539227 5.012096 7 C -0.000118 0.003112 -0.059242 -0.029027 -0.013201 0.484004 8 C 0.005692 -0.053633 0.432521 -0.077021 -0.037768 -0.028421 9 O -0.000046 -0.000414 -0.064209 0.003709 -0.000044 0.004432 10 H 0.000006 0.000026 0.003775 -0.000198 0.000016 0.000053 11 C 0.000002 -0.000057 0.006385 0.000665 0.006234 -0.051846 12 N -0.000000 0.000000 -0.000035 -0.000002 -0.000148 0.004479 13 C -0.000000 -0.000000 0.000012 0.000000 0.000002 -0.000100 14 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000017 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 19 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 27 H -0.000000 0.000000 -0.000250 0.000025 0.000237 -0.005907 28 H -0.000000 0.000002 0.000269 0.005226 -0.041178 0.354559 29 H -0.000009 -0.000045 0.003100 -0.038990 0.358511 -0.036846 30 H 0.006581 -0.007862 -0.046366 0.353765 -0.038293 0.004871 31 H 0.387684 -0.033854 0.003383 0.000077 -0.000002 0.000000 32 H 0.361557 -0.035363 -0.005655 0.006100 -0.000085 -0.000010 33 H 0.361563 -0.035350 -0.005677 0.006037 -0.000088 -0.000010 7 8 9 10 11 12 1 C -0.000118 0.005692 -0.000046 0.000006 0.000002 -0.000000 2 O 0.003112 -0.053633 -0.000414 0.000026 -0.000057 0.000000 3 C -0.059242 0.432521 -0.064209 0.003775 0.006385 -0.000035 4 C -0.029027 -0.077021 0.003709 -0.000198 0.000665 -0.000002 5 C -0.013201 -0.037768 -0.000044 0.000016 0.006234 -0.000148 6 C 0.484004 -0.028421 0.004432 0.000053 -0.051846 0.004479 7 C 4.921822 0.440955 -0.058823 -0.015195 0.374816 -0.040975 8 C 0.440955 4.789147 0.333387 -0.021095 -0.048083 -0.004028 9 O -0.058823 0.333387 8.276543 0.201576 -0.010674 -0.044930 10 H -0.015195 -0.021095 0.201576 0.300712 -0.008353 0.098301 11 C 0.374816 -0.048083 -0.010674 -0.008353 4.932718 0.414829 12 N -0.040975 -0.004028 -0.044930 0.098301 0.414829 7.044425 13 C 0.003903 0.000900 0.000228 -0.001683 -0.040516 0.297349 14 C 0.000506 -0.000009 -0.000031 0.000565 -0.011015 -0.063570 15 C 0.000001 -0.000000 0.000000 -0.000011 0.000331 0.006269 16 C 0.000000 0.000000 0.000000 0.000001 0.000016 0.000333 17 C 0.000002 -0.000000 -0.000001 0.000025 -0.000193 0.005051 18 C -0.000398 0.000011 0.000084 -0.000915 0.003025 -0.061608 19 H -0.000039 -0.000002 -0.000101 0.001344 0.000094 -0.002154 20 H -0.000000 0.000000 -0.000000 -0.000001 0.000001 -0.000116 21 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.000118 26 H -0.000215 0.000009 -0.000002 -0.000000 0.003602 -0.009498 27 H -0.060591 0.004881 -0.000419 0.001807 0.339982 -0.058683 28 H -0.046318 0.004268 -0.000047 0.000003 -0.007853 0.000180 29 H 0.003448 0.000776 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0.006269 0.000333 0.005051 -0.061608 13 C 4.551537 0.509975 -0.008956 -0.028440 -0.013962 0.526782 14 C 0.509975 5.053590 0.477386 -0.028440 -0.050293 -0.062752 15 C -0.008956 0.477386 4.976229 0.557340 -0.022267 -0.047909 16 C -0.028440 -0.028440 0.557340 4.612095 0.539831 -0.025396 17 C -0.013962 -0.050293 -0.022267 0.539831 4.977514 0.498623 18 C 0.526782 -0.062752 -0.047909 -0.025396 0.498623 5.003439 19 H -0.039133 0.006928 0.000324 0.003787 -0.040118 0.346412 20 H 0.003687 0.000506 0.006030 -0.047241 0.355855 -0.041126 21 C 0.000241 0.007868 -0.057777 0.352919 -0.067162 0.006719 22 H 0.000027 -0.000202 0.002082 -0.027516 -0.002732 0.000048 23 H 0.000028 -0.000162 -0.000966 -0.026348 -0.002310 -0.000111 24 H 0.000010 0.000126 -0.002757 -0.028784 0.003336 -0.000162 25 H 0.003235 -0.041357 0.350484 -0.041748 0.006201 0.000607 26 H -0.041650 0.347105 -0.038945 0.003597 0.000594 0.005595 27 H -0.008973 0.010076 -0.000478 -0.000016 0.000006 0.000547 28 H -0.000007 -0.000002 -0.000000 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-0.000000 0.000000 -0.000000 -0.000000 12 N -0.002154 -0.000116 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.039133 0.003687 0.000241 0.000027 0.000028 0.000010 14 C 0.006928 0.000506 0.007868 -0.000202 -0.000162 0.000126 15 C 0.000324 0.006030 -0.057777 0.002082 -0.000966 -0.002757 16 C 0.003787 -0.047241 0.352919 -0.027516 -0.026348 -0.028784 17 C -0.040118 0.355855 -0.067162 -0.002732 -0.002310 0.003336 18 C 0.346412 -0.041126 0.006719 0.000048 -0.000111 -0.000162 19 H 0.589972 -0.005803 -0.000159 -0.000006 0.000002 0.000002 20 H -0.005803 0.606037 -0.008665 0.003707 0.000973 0.000013 21 C -0.000159 -0.008665 5.215845 0.364315 0.362515 0.364825 22 H -0.000006 0.003707 0.364315 0.559134 -0.032326 -0.027121 23 H 0.000002 0.000973 0.362515 -0.032326 0.561965 -0.029349 24 H 0.000002 0.000013 0.364825 -0.027121 -0.029349 0.557373 25 H 0.000019 -0.000195 -0.010077 0.000044 0.000290 0.006332 26 H -0.000173 0.000019 -0.000178 0.000002 0.000003 -0.000009 27 H 0.000077 0.000000 -0.000000 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0.000003 0.000000 0.000004 11 C -0.000007 0.003602 0.339982 -0.007853 -0.000175 0.000001 12 N -0.000118 -0.009498 -0.058683 0.000180 0.000001 -0.000000 13 C 0.003235 -0.041650 -0.008973 -0.000007 -0.000000 -0.000000 14 C -0.041357 0.347105 0.010076 -0.000002 0.000000 0.000000 15 C 0.350484 -0.038945 -0.000478 -0.000000 -0.000000 0.000000 16 C -0.041748 0.003597 -0.000016 0.000000 -0.000000 -0.000000 17 C 0.006201 0.000594 0.000006 -0.000000 -0.000000 0.000000 18 C 0.000607 0.005595 0.000547 -0.000000 0.000000 -0.000000 19 H 0.000019 -0.000173 0.000077 0.000000 0.000000 -0.000000 20 H -0.000195 0.000019 0.000000 -0.000000 0.000000 -0.000000 21 C -0.010077 -0.000178 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000044 0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000290 0.000003 0.000000 0.000000 0.000000 -0.000000 24 H 0.006332 -0.000009 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.606863 -0.005467 0.000025 0.000000 0.000000 -0.000000 26 H -0.005467 0.598228 0.005364 0.000006 0.000000 -0.000000 27 H 0.000025 0.005364 0.626785 0.007753 -0.000001 -0.000000 28 H 0.000000 0.000006 0.007753 0.602360 -0.005155 -0.000188 29 H 0.000000 0.000000 -0.000001 -0.005155 0.592945 -0.005423 30 H -0.000000 -0.000000 -0.000000 -0.000188 -0.005423 0.590104 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000092 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001541 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000004 0.001574 31 32 33 1 C 0.387684 0.361557 0.361563 2 O -0.033854 -0.035363 -0.035350 3 C 0.003383 -0.005655 -0.005677 4 C 0.000077 0.006100 0.006037 5 C -0.000002 -0.000085 -0.000088 6 C 0.000000 -0.000010 -0.000010 7 C 0.000004 0.000000 -0.000000 8 C 0.000117 -0.000514 -0.000506 9 O -0.000001 -0.000006 -0.000006 10 H -0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 12 N 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 14 C 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 29 H -0.000000 0.000004 0.000004 30 H -0.000092 0.001541 0.001574 31 H 0.533452 -0.031631 -0.031692 32 H -0.031631 0.605287 -0.050806 33 H -0.031692 -0.050806 0.605424 Mulliken charges: 1 1 C -0.214727 2 O -0.493565 3 C 0.353759 4 C -0.202737 5 C -0.146646 6 C -0.199979 7 C 0.091122 8 C 0.254294 9 O -0.640157 10 H 0.439237 11 C 0.096070 12 N -0.585351 13 C 0.285500 14 C -0.156781 15 C -0.196411 16 C 0.184010 17 C -0.188001 18 C -0.151518 19 H 0.138726 20 H 0.126318 21 C -0.531228 22 H 0.160544 23 H 0.165797 24 H 0.156163 25 H 0.124869 26 H 0.132018 27 H 0.137755 28 H 0.126124 29 H 0.127854 30 H 0.135270 31 H 0.172556 32 H 0.149582 33 H 0.149533 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256944 2 O -0.493565 3 C 0.353759 4 C -0.067467 5 C -0.018792 6 C -0.073854 7 C 0.091122 8 C 0.254294 9 O -0.200920 11 C 0.233825 12 N -0.585351 13 C 0.285500 14 C -0.024763 15 C -0.071542 16 C 0.184010 17 C -0.061683 18 C -0.012792 21 C -0.048724 APT charges: 1 1 C 0.621119 2 O -0.919125 3 C 0.576512 4 C -0.066935 5 C -0.181094 6 C 0.082455 7 C -0.417025 8 C 0.350892 9 O -0.668017 10 H 0.416138 11 C 0.725867 12 N -0.685807 13 C 0.367240 14 C -0.086903 15 C -0.066336 16 C 0.067334 17 C -0.025473 18 C -0.080019 19 H 0.040080 20 H 0.003772 21 C 0.098727 22 H -0.035115 23 H -0.057475 24 H -0.022255 25 H 0.000045 26 H 0.031144 27 H -0.005366 28 H 0.028965 29 H 0.007988 30 H 0.035668 31 H -0.014596 32 H -0.061066 33 H -0.061341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484116 2 O -0.919125 3 C 0.576512 4 C -0.031267 5 C -0.173106 6 C 0.111420 7 C -0.417025 8 C 0.350892 9 O -0.251878 11 C 0.720501 12 N -0.685807 13 C 0.367240 14 C -0.055759 15 C -0.066292 16 C 0.067334 17 C -0.021700 18 C -0.039940 21 C -0.016117 Electronic spatial extent (au): = 7289.3259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= 1.9229 Z= 0.2630 Tot= 1.9414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8069 YY= -100.3900 ZZ= -107.4439 XY= 1.1687 XZ= -0.2486 YZ= -2.1876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.7401 YY= -5.8431 ZZ= -12.8970 XY= 1.1687 XZ= -0.2486 YZ= -2.1876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.9387 YYY= -2.6113 ZZZ= -2.9993 XYY= 2.2417 XXY= -21.6650 XXZ= -3.1385 XZZ= 5.3375 YZZ= -7.3691 YYZ= 2.7817 XYZ= 11.3485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7329.4969 YYYY= -983.6103 ZZZZ= -194.0153 XXXY= -149.0452 XXXZ= -33.5618 YYYX= -16.1172 YYYZ= -0.0769 ZZZX= -13.7808 ZZZY= -1.6485 XXYY= -1513.6177 XXZZ= -1507.3098 YYZZ= -208.0120 XXYZ= -25.6698 YYXZ= 2.4552 ZZXY= -28.5142 N-N= 1.185282906243D+03 E-N=-4.197024173525D+03 KE= 7.784065261676D+02 Exact polarizability: 340.691 11.264 170.905 0.784 -8.070 80.242 Approx polarizability: 440.149 24.067 312.350 2.237 -15.674 126.651 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 --- -1.6721 -0.0009 -0.0007 -0.0003 1.3988 4.1093 Low frequencies --- 22.2409 32.7442 42.1070 Diagonal vibrational polarizability: 25.1294213 26.4854388 57.5530081 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 -- 22.2328 32.7437 42.1067 Red. masses -- 1.0311 3.9219 4.3428 Frc consts -- 0.0003 0.0025 0.0045 IR Inten -- 0.2458 0.4517 1.5221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.05 0.20 -0.05 -0.06 -0.13 2 8 0.00 0.00 -0.00 -0.01 -0.02 0.09 -0.05 -0.03 0.02 3 6 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 4 6 -0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.11 5 6 -0.00 -0.00 0.01 0.02 0.00 -0.05 0.05 0.01 -0.13 6 6 -0.00 -0.00 0.01 0.02 0.02 -0.09 0.05 0.03 -0.05 7 6 -0.00 -0.00 0.00 0.01 0.02 -0.09 0.02 0.04 0.06 8 6 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.01 0.08 9 8 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.04 0.02 0.18 10 1 0.00 -0.00 -0.01 -0.01 0.03 -0.08 -0.04 0.04 0.19 11 6 -0.00 -0.00 -0.00 0.01 0.04 -0.10 0.02 0.06 0.09 12 7 0.00 -0.00 -0.01 0.00 0.04 -0.11 0.00 0.07 0.14 13 6 0.00 -0.00 -0.00 -0.00 0.03 -0.07 0.00 0.05 0.10 14 6 -0.00 0.00 0.00 -0.05 0.09 0.11 -0.00 0.09 0.16 15 6 0.00 0.00 0.00 -0.05 0.07 0.17 -0.00 0.03 0.08 16 6 -0.00 -0.01 -0.00 -0.00 -0.02 0.06 0.01 -0.05 -0.08 17 6 -0.00 -0.01 -0.02 0.04 -0.09 -0.12 0.01 -0.07 -0.13 18 6 0.00 -0.01 -0.02 0.04 -0.06 -0.19 0.01 -0.02 -0.04 19 1 0.00 -0.01 -0.03 0.08 -0.10 -0.33 0.02 -0.04 -0.09 20 1 0.00 -0.02 -0.03 0.08 -0.16 -0.22 0.02 -0.14 -0.25 21 6 -0.00 0.02 0.02 -0.00 -0.05 0.14 0.01 -0.12 -0.19 22 1 -0.01 -0.12 0.59 -0.00 -0.03 0.09 0.07 -0.15 -0.14 23 1 0.02 0.59 -0.12 0.05 -0.13 0.19 -0.08 -0.05 -0.24 24 1 -0.00 -0.37 -0.37 -0.05 0.00 0.22 0.03 -0.19 -0.28 25 1 -0.00 0.00 0.00 -0.09 0.12 0.31 -0.00 0.06 0.12 26 1 -0.00 0.00 0.01 -0.09 0.17 0.20 -0.01 0.15 0.27 27 1 -0.00 -0.00 0.00 0.02 0.04 -0.07 0.04 0.08 0.06 28 1 -0.00 -0.00 0.01 0.02 0.03 -0.13 0.08 0.05 -0.07 29 1 -0.00 -0.00 0.02 0.02 -0.00 -0.05 0.07 0.00 -0.22 30 1 -0.00 0.00 0.01 0.01 -0.03 0.06 0.02 -0.04 -0.19 31 1 0.00 0.00 -0.00 -0.02 -0.06 0.27 -0.08 -0.07 -0.10 32 1 0.00 0.01 0.00 0.07 -0.09 0.21 -0.13 -0.10 -0.20 33 1 -0.00 0.00 0.00 -0.08 -0.02 0.23 0.05 -0.02 -0.19 4 5 6 A A A Frequencies -- 59.6215 80.2943 122.9254 Red. masses -- 4.4585 3.6438 4.6223 Frc consts -- 0.0093 0.0138 0.0412 IR Inten -- 0.6539 2.8625 1.3015 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.05 0.03 -0.01 0.27 -0.09 -0.08 0.08 2 8 0.10 0.05 0.06 0.02 0.03 -0.15 -0.09 0.02 -0.17 3 6 0.03 0.02 0.02 0.01 0.02 -0.12 -0.04 0.03 -0.07 4 6 -0.03 0.06 -0.06 -0.01 0.02 -0.12 -0.01 0.02 -0.13 5 6 -0.09 0.03 -0.10 -0.02 0.01 -0.06 0.01 0.02 -0.03 6 6 -0.08 -0.04 -0.05 -0.02 -0.02 0.01 0.01 0.03 0.11 7 6 -0.02 -0.08 0.02 -0.00 -0.02 0.00 -0.01 0.04 0.14 8 6 0.03 -0.06 0.06 0.01 -0.00 -0.09 -0.03 0.04 0.09 9 8 0.08 -0.09 0.13 0.02 -0.00 -0.12 -0.04 0.03 0.17 10 1 0.07 -0.13 0.09 0.02 -0.02 -0.05 -0.04 0.05 0.14 11 6 -0.02 -0.13 0.03 -0.00 -0.04 0.09 -0.01 0.03 0.11 12 7 -0.01 -0.14 0.01 -0.01 -0.04 0.10 0.03 0.02 0.01 13 6 -0.01 -0.09 -0.02 -0.01 -0.02 0.11 0.04 -0.04 -0.10 14 6 0.04 -0.01 0.06 0.03 0.01 0.10 0.04 -0.07 -0.14 15 6 0.04 0.09 0.07 0.03 0.02 0.04 0.04 -0.06 -0.11 16 6 -0.02 0.09 -0.00 -0.01 0.02 -0.02 0.05 -0.02 -0.03 17 6 -0.08 -0.00 -0.10 -0.04 0.01 0.01 0.05 -0.05 -0.08 18 6 -0.08 -0.09 -0.11 -0.04 -0.01 0.07 0.05 -0.06 -0.12 19 1 -0.13 -0.16 -0.17 -0.07 -0.02 0.08 0.05 -0.05 -0.12 20 1 -0.13 -0.00 -0.17 -0.07 0.01 -0.03 0.05 -0.03 -0.05 21 6 -0.02 0.21 0.03 -0.01 0.02 -0.13 0.05 0.08 0.18 22 1 -0.10 0.26 -0.04 0.01 0.01 -0.13 -0.06 0.12 0.18 23 1 0.02 0.16 0.06 -0.08 0.05 -0.17 0.22 0.03 0.26 24 1 0.02 0.30 0.10 0.05 -0.00 -0.18 -0.01 0.15 0.30 25 1 0.09 0.16 0.14 0.06 0.03 0.02 0.03 -0.06 -0.10 26 1 0.09 -0.01 0.11 0.06 0.00 0.13 0.04 -0.08 -0.16 27 1 -0.04 -0.14 0.03 0.00 -0.05 0.14 -0.04 0.01 0.13 28 1 -0.13 -0.07 -0.08 -0.03 -0.03 0.08 0.03 0.04 0.17 29 1 -0.13 0.07 -0.16 -0.03 0.01 -0.05 0.03 0.02 -0.06 30 1 -0.03 0.12 -0.10 -0.01 0.04 -0.15 -0.01 0.02 -0.27 31 1 0.16 0.15 -0.03 0.05 -0.02 0.39 -0.14 -0.10 0.16 32 1 -0.01 0.13 -0.11 0.29 -0.05 0.36 0.11 -0.14 0.14 33 1 0.15 0.21 -0.10 -0.25 0.03 0.38 -0.24 -0.08 0.15 7 8 9 A A A Frequencies -- 155.2534 176.1571 207.0450 Red. masses -- 5.4777 3.5726 4.8279 Frc consts -- 0.0778 0.0653 0.1219 IR Inten -- 0.2107 0.3789 0.0771 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.04 -0.08 -0.05 -0.01 0.09 0.01 -0.00 2 8 0.11 0.02 -0.26 -0.07 0.03 -0.13 0.08 -0.01 0.01 3 6 0.05 -0.03 -0.05 -0.03 0.03 0.00 0.06 -0.02 0.00 4 6 0.03 -0.03 0.03 -0.02 0.00 0.17 0.08 -0.03 0.05 5 6 0.02 -0.05 0.09 -0.02 0.02 0.09 0.10 -0.02 -0.01 6 6 0.02 -0.06 0.00 -0.03 0.05 -0.14 0.09 0.01 -0.06 7 6 0.03 -0.06 -0.02 -0.02 0.05 -0.14 0.05 0.02 -0.03 8 6 0.05 -0.07 0.08 -0.02 0.04 -0.02 0.05 0.02 -0.03 9 8 0.04 -0.10 0.27 -0.01 0.02 0.09 0.02 0.04 -0.08 10 1 0.05 -0.08 0.19 -0.02 0.01 0.14 0.03 0.04 0.07 11 6 0.02 0.01 -0.12 -0.01 0.01 -0.15 0.02 0.07 0.01 12 7 -0.05 0.05 -0.08 0.03 -0.05 0.09 -0.04 0.07 0.26 13 6 -0.06 0.10 -0.05 0.04 -0.08 0.06 -0.06 0.03 0.11 14 6 -0.11 0.09 -0.02 0.08 -0.05 0.06 -0.08 -0.04 -0.02 15 6 -0.12 0.03 0.02 0.09 -0.01 0.04 -0.08 -0.10 -0.13 16 6 -0.08 0.00 0.02 0.05 0.00 0.00 -0.11 -0.07 -0.11 17 6 -0.02 0.05 0.03 0.00 -0.04 -0.02 -0.10 -0.08 -0.15 18 6 -0.03 0.10 -0.01 0.01 -0.08 0.03 -0.10 -0.02 -0.02 19 1 0.01 0.12 -0.02 -0.02 -0.10 0.03 -0.11 -0.02 0.02 20 1 0.02 0.03 0.06 -0.03 -0.04 -0.06 -0.09 -0.11 -0.19 21 6 -0.08 -0.12 -0.01 0.05 0.09 -0.04 -0.11 0.08 0.15 22 1 0.02 -0.16 0.01 -0.01 0.12 -0.07 -0.29 0.15 0.17 23 1 -0.13 -0.12 -0.03 0.04 0.10 -0.05 0.13 0.06 0.25 24 1 -0.13 -0.18 -0.05 0.12 0.13 -0.04 -0.17 0.19 0.29 25 1 -0.16 0.02 0.02 0.12 0.02 0.05 -0.07 -0.10 -0.17 26 1 -0.16 0.11 -0.02 0.11 -0.07 0.07 -0.09 -0.02 0.00 27 1 0.08 0.05 -0.21 -0.04 0.02 -0.33 0.08 0.13 -0.20 28 1 0.01 -0.06 -0.03 -0.03 0.07 -0.24 0.12 0.03 -0.09 29 1 0.01 -0.05 0.16 -0.02 0.00 0.18 0.11 -0.03 0.00 30 1 0.03 -0.01 0.02 -0.02 -0.02 0.32 0.09 -0.06 0.12 31 1 0.19 0.11 -0.09 -0.13 -0.02 -0.29 0.11 0.03 -0.09 32 1 0.29 0.24 0.25 0.04 0.17 0.20 0.07 0.09 0.04 33 1 -0.10 -0.09 0.21 -0.15 -0.35 0.13 0.09 -0.06 0.02 10 11 12 A A A Frequencies -- 229.7480 249.7984 292.1678 Red. masses -- 4.2207 1.3786 3.8169 Frc consts -- 0.1313 0.0507 0.1920 IR Inten -- 3.2278 0.4009 2.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.28 0.04 0.00 0.02 -0.01 -0.03 -0.11 -0.02 2 8 0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.02 0.04 -0.01 3 6 -0.11 -0.11 -0.01 -0.01 0.00 -0.05 0.00 0.04 0.01 4 6 -0.10 -0.11 0.01 -0.00 -0.00 -0.03 -0.06 0.08 0.05 5 6 -0.03 -0.08 -0.02 0.00 -0.02 0.09 -0.13 0.04 0.01 6 6 -0.02 -0.04 -0.04 0.00 -0.01 0.05 -0.13 -0.04 -0.04 7 6 -0.02 -0.03 -0.01 -0.00 0.01 -0.05 -0.03 -0.08 -0.01 8 6 -0.11 -0.09 -0.02 -0.01 0.00 -0.03 0.01 -0.05 -0.01 9 8 -0.20 -0.05 -0.03 -0.01 -0.00 0.03 0.10 -0.11 -0.03 10 1 -0.19 0.04 0.02 -0.01 0.00 0.08 0.11 -0.18 0.02 11 6 0.00 0.06 0.02 0.00 0.02 -0.10 -0.00 -0.04 0.01 12 7 0.01 0.06 0.08 0.00 0.00 0.03 -0.02 -0.02 0.13 13 6 0.04 0.05 0.03 0.00 -0.01 0.02 0.00 0.11 0.05 14 6 0.06 0.04 -0.01 0.01 -0.01 0.01 0.04 0.11 -0.00 15 6 0.07 0.01 -0.04 0.01 -0.01 0.01 0.03 0.07 -0.09 16 6 0.10 -0.01 -0.03 0.00 -0.01 0.00 0.06 0.04 -0.10 17 6 0.09 -0.01 -0.04 -0.00 -0.01 -0.01 0.05 0.06 -0.09 18 6 0.08 0.02 0.00 -0.00 -0.01 0.01 0.03 0.10 0.01 19 1 0.11 0.04 0.00 -0.00 -0.01 0.01 0.05 0.12 0.03 20 1 0.08 -0.01 -0.05 -0.00 -0.02 -0.02 0.03 0.05 -0.12 21 6 0.10 -0.01 0.04 0.00 0.02 -0.01 0.07 -0.14 0.12 22 1 0.09 -0.01 0.06 -0.02 0.03 -0.01 0.18 -0.20 0.21 23 1 0.17 -0.02 0.07 0.00 0.02 -0.01 0.24 -0.20 0.20 24 1 0.06 -0.00 0.08 0.02 0.03 -0.00 -0.18 -0.20 0.20 25 1 0.05 -0.01 -0.05 0.01 -0.00 0.01 0.02 0.06 -0.11 26 1 0.07 0.04 -0.00 0.00 -0.01 0.01 0.05 0.11 0.02 27 1 0.03 0.07 -0.02 0.01 0.04 -0.23 0.04 -0.01 -0.10 28 1 -0.02 -0.04 -0.06 0.01 -0.01 0.11 -0.20 -0.08 -0.08 29 1 0.01 -0.10 -0.03 0.01 -0.03 0.17 -0.19 0.08 0.01 30 1 -0.11 -0.13 0.04 -0.00 0.00 -0.07 -0.06 0.12 0.09 31 1 0.30 0.36 -0.05 0.02 -0.05 0.54 -0.15 -0.16 0.11 32 1 -0.07 0.45 0.11 -0.04 -0.39 -0.32 0.03 -0.26 -0.09 33 1 -0.08 0.30 0.08 0.02 0.51 -0.20 0.02 -0.05 -0.06 13 14 15 A A A Frequencies -- 307.3871 337.3308 349.3591 Red. masses -- 2.2363 3.7480 3.3510 Frc consts -- 0.1245 0.2513 0.2410 IR Inten -- 2.3152 2.9812 0.3927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.03 -0.00 0.03 -0.06 -0.01 2 8 0.00 0.01 -0.11 -0.01 0.00 -0.08 0.03 0.03 -0.07 3 6 0.00 -0.01 0.04 0.00 -0.02 0.12 0.00 -0.01 0.11 4 6 0.01 -0.03 0.17 0.02 -0.02 0.05 -0.04 0.03 0.03 5 6 0.02 -0.00 -0.03 0.03 0.00 -0.09 -0.07 0.03 -0.07 6 6 0.01 0.03 -0.16 0.03 0.02 -0.02 -0.06 -0.03 0.01 7 6 0.00 0.01 0.00 0.01 0.00 0.16 -0.01 -0.06 0.11 8 6 0.00 0.01 0.02 0.00 -0.00 0.15 0.00 -0.06 0.14 9 8 -0.01 0.01 0.01 -0.02 0.05 -0.12 0.01 -0.05 -0.09 10 1 -0.01 0.03 -0.10 -0.02 0.04 0.05 0.02 -0.05 -0.07 11 6 -0.00 -0.02 0.17 -0.00 0.00 -0.10 0.00 0.05 -0.09 12 7 0.00 0.01 -0.07 0.01 -0.05 0.17 -0.02 0.07 -0.01 13 6 -0.00 -0.00 -0.00 0.01 -0.06 -0.09 -0.01 0.08 -0.01 14 6 -0.01 -0.00 0.00 0.02 -0.05 -0.10 -0.05 0.05 0.03 15 6 -0.01 -0.01 -0.02 0.01 0.08 0.06 -0.03 -0.10 0.02 16 6 -0.01 -0.00 -0.01 -0.02 0.12 0.11 0.03 -0.14 0.02 17 6 -0.01 0.00 0.01 -0.03 0.07 0.02 0.07 -0.10 0.04 18 6 -0.01 -0.01 -0.00 -0.03 -0.04 -0.09 0.08 0.04 0.02 19 1 -0.01 -0.01 -0.01 -0.07 -0.08 -0.12 0.17 0.09 0.01 20 1 -0.01 0.01 0.02 -0.06 0.08 0.01 0.15 -0.14 0.07 21 6 -0.01 0.00 0.00 -0.02 -0.11 -0.01 0.03 0.16 -0.07 22 1 -0.02 0.01 0.01 0.22 -0.20 -0.02 -0.23 0.28 -0.13 23 1 -0.00 0.01 0.01 -0.19 -0.16 -0.06 0.02 0.26 -0.09 24 1 -0.01 0.01 0.01 -0.10 -0.23 -0.08 0.29 0.30 -0.08 25 1 -0.00 -0.01 -0.03 0.04 0.12 0.08 -0.12 -0.15 0.04 26 1 0.01 -0.01 0.01 0.03 -0.09 -0.15 -0.13 0.11 0.04 27 1 -0.01 -0.07 0.45 -0.02 0.06 -0.54 0.06 0.10 -0.26 28 1 0.02 0.06 -0.32 0.05 0.05 -0.14 -0.11 -0.04 -0.09 29 1 0.02 0.00 -0.09 0.04 0.02 -0.26 -0.10 0.06 -0.21 30 1 0.01 -0.05 0.26 0.02 -0.02 -0.04 -0.04 0.07 -0.08 31 1 0.02 -0.04 0.42 0.03 0.01 0.15 -0.04 -0.09 0.08 32 1 0.03 -0.30 -0.23 0.03 -0.06 -0.05 0.10 -0.15 -0.04 33 1 -0.04 0.38 -0.13 -0.07 0.15 -0.02 0.01 -0.02 -0.02 16 17 18 A A A Frequencies -- 369.1610 389.8820 424.7806 Red. masses -- 4.6081 4.6143 3.1176 Frc consts -- 0.3700 0.4133 0.3314 IR Inten -- 0.1541 1.8707 1.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.21 0.03 -0.04 0.01 0.00 -0.00 0.00 0.00 2 8 -0.22 -0.00 -0.02 -0.03 0.00 0.06 -0.00 -0.00 -0.00 3 6 -0.05 0.04 0.04 -0.01 0.03 -0.12 0.00 -0.00 0.01 4 6 0.08 -0.04 -0.01 -0.00 0.01 0.03 0.00 0.00 -0.01 5 6 0.10 -0.04 -0.02 -0.02 -0.01 0.04 0.00 0.00 0.00 6 6 0.10 -0.04 0.01 -0.01 -0.04 -0.06 0.00 0.01 0.01 7 6 0.02 -0.02 0.03 -0.01 -0.03 -0.06 0.01 0.00 0.00 8 6 0.01 0.01 0.05 -0.00 -0.01 -0.15 0.00 0.00 0.02 9 8 0.24 -0.11 -0.04 0.11 -0.11 0.03 -0.02 0.02 -0.00 10 1 0.23 -0.27 -0.07 0.12 -0.18 0.11 -0.02 0.03 0.01 11 6 0.02 -0.02 -0.05 -0.01 0.07 0.15 0.01 -0.02 -0.03 12 7 0.03 -0.03 -0.04 -0.03 0.09 0.20 0.00 -0.02 0.01 13 6 0.01 0.02 0.02 -0.00 0.05 -0.08 0.00 -0.01 0.01 14 6 -0.01 0.02 0.05 -0.04 0.00 -0.15 0.00 0.10 0.21 15 6 -0.02 -0.02 -0.01 -0.04 -0.04 0.03 0.01 -0.09 -0.19 16 6 -0.02 -0.04 -0.05 0.01 0.02 0.22 0.00 0.01 -0.02 17 6 -0.01 -0.01 -0.02 0.05 -0.01 0.10 -0.01 0.11 0.18 18 6 -0.00 0.04 0.04 0.05 -0.04 -0.20 -0.01 -0.10 -0.18 19 1 -0.01 0.05 0.07 0.13 -0.06 -0.36 -0.02 -0.20 -0.37 20 1 0.01 -0.01 -0.01 0.12 -0.05 0.10 -0.02 0.22 0.39 21 6 -0.03 0.02 0.01 0.01 0.05 -0.07 0.00 -0.01 0.01 22 1 -0.09 0.04 0.03 0.05 0.06 -0.19 -0.00 -0.01 0.02 23 1 0.05 0.03 0.04 -0.28 0.07 -0.20 0.04 -0.02 0.02 24 1 -0.03 0.05 0.05 0.23 0.04 -0.21 -0.03 -0.01 0.03 25 1 -0.01 -0.02 -0.01 -0.11 -0.12 -0.02 0.03 -0.19 -0.39 26 1 -0.03 0.05 0.07 -0.10 -0.01 -0.22 0.01 0.22 0.42 27 1 0.01 -0.02 -0.08 0.05 0.10 0.11 0.01 -0.01 -0.07 28 1 0.13 -0.02 -0.01 -0.03 -0.05 -0.01 0.00 0.01 0.01 29 1 0.10 -0.03 -0.06 -0.04 -0.01 0.16 0.01 0.00 -0.01 30 1 0.08 -0.07 -0.07 -0.00 -0.02 0.21 0.00 0.00 -0.03 31 1 -0.03 0.26 0.05 -0.03 0.02 -0.03 0.00 0.00 -0.00 32 1 -0.33 0.29 0.05 -0.08 0.03 0.00 -0.00 0.00 0.00 33 1 -0.36 0.31 0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 485.6131 491.1872 520.1680 Red. masses -- 4.9881 6.7730 7.1359 Frc consts -- 0.6931 0.9628 1.1376 IR Inten -- 3.3731 2.1749 5.0892 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 0.06 0.02 0.00 -0.06 -0.00 0.00 2 8 0.04 0.03 -0.03 0.02 -0.13 -0.01 0.00 0.30 0.04 3 6 -0.03 -0.01 0.12 0.08 -0.05 -0.04 -0.03 0.19 0.01 4 6 -0.01 -0.01 -0.05 0.10 -0.11 -0.00 0.19 0.08 0.02 5 6 0.01 -0.03 0.01 -0.02 -0.16 -0.03 0.22 0.04 -0.00 6 6 0.00 -0.03 0.02 -0.05 0.01 -0.00 0.20 -0.18 -0.03 7 6 -0.07 0.03 -0.07 -0.17 0.08 0.03 0.01 -0.12 -0.00 8 6 -0.04 -0.03 0.08 0.05 0.19 0.01 -0.07 -0.10 -0.02 9 8 0.11 -0.13 -0.03 0.15 0.18 0.02 -0.21 -0.08 -0.01 10 1 0.12 -0.16 -0.17 0.15 0.01 0.03 -0.20 0.04 0.02 11 6 -0.11 0.25 -0.02 -0.23 -0.05 -0.01 -0.05 -0.10 -0.01 12 7 -0.06 0.24 -0.11 -0.22 -0.07 0.03 -0.15 -0.04 0.00 13 6 -0.05 -0.08 0.14 -0.19 0.01 -0.05 -0.14 -0.00 -0.02 14 6 0.02 -0.12 0.04 -0.05 0.11 -0.04 -0.04 0.06 -0.04 15 6 0.05 0.04 -0.06 -0.02 0.07 -0.01 -0.02 0.05 -0.01 16 6 0.04 0.12 0.05 0.17 -0.04 -0.03 0.11 -0.01 -0.00 17 6 -0.05 0.01 -0.02 0.01 -0.08 0.06 -0.03 -0.06 0.04 18 6 -0.04 -0.17 0.03 -0.04 -0.03 0.04 -0.06 -0.05 0.03 19 1 -0.13 -0.28 -0.07 0.11 0.07 0.04 0.03 0.00 0.00 20 1 -0.19 0.03 -0.16 -0.08 -0.01 0.08 -0.11 -0.02 0.02 21 6 0.07 -0.02 0.01 0.26 0.01 -0.01 0.18 0.00 -0.00 22 1 0.23 -0.09 0.00 0.19 0.03 0.01 0.17 0.01 0.00 23 1 -0.01 -0.09 -0.00 0.31 0.03 0.01 0.19 0.01 -0.00 24 1 -0.02 -0.09 -0.01 0.27 0.04 0.01 0.18 0.01 0.00 25 1 0.13 0.02 -0.19 -0.16 0.02 0.07 -0.12 0.01 0.03 26 1 0.17 -0.26 -0.04 0.01 0.10 0.02 0.02 0.03 -0.01 27 1 -0.03 0.26 0.22 -0.27 -0.06 -0.08 0.01 -0.06 -0.03 28 1 0.04 -0.01 0.05 0.12 0.12 0.00 0.19 -0.18 -0.03 29 1 -0.00 -0.03 -0.00 -0.01 -0.17 -0.03 0.07 0.13 0.01 30 1 -0.01 -0.02 -0.24 0.09 -0.01 0.05 0.20 -0.13 0.01 31 1 -0.02 -0.05 -0.01 0.20 0.06 0.00 -0.35 -0.08 -0.00 32 1 0.11 -0.06 -0.00 -0.02 0.08 0.01 0.09 -0.12 -0.02 33 1 0.06 -0.06 -0.00 -0.01 0.08 0.01 0.09 -0.13 -0.02 22 23 24 A A A Frequencies -- 528.5047 557.2569 587.0797 Red. masses -- 3.1762 3.6207 4.6976 Frc consts -- 0.5227 0.6624 0.9539 IR Inten -- 4.0055 1.6879 2.7281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.02 -0.01 -0.00 0.07 -0.02 -0.01 2 8 -0.03 -0.03 -0.03 0.01 0.02 -0.00 0.05 0.09 -0.06 3 6 0.04 -0.02 0.13 -0.02 -0.01 0.12 -0.09 -0.03 0.24 4 6 0.02 0.03 -0.08 -0.01 0.01 -0.19 -0.05 -0.08 0.05 5 6 -0.02 -0.00 0.06 0.02 -0.04 0.22 0.06 -0.00 -0.17 6 6 -0.02 -0.01 -0.02 0.01 0.03 -0.17 0.05 0.06 0.19 7 6 0.04 -0.02 -0.12 -0.02 0.04 -0.13 -0.07 0.13 -0.23 8 6 0.05 0.00 0.08 -0.03 -0.02 0.16 -0.11 0.04 -0.10 9 8 -0.04 0.09 -0.01 0.01 -0.02 -0.06 0.04 -0.07 0.03 10 1 -0.04 0.12 -0.08 0.01 -0.03 -0.10 0.03 -0.19 -0.01 11 6 0.05 -0.12 -0.00 -0.03 0.00 0.09 -0.08 -0.03 0.02 12 7 -0.02 -0.07 -0.02 0.01 -0.02 0.08 0.03 -0.12 0.07 13 6 -0.03 0.13 0.18 0.02 -0.04 -0.12 0.03 0.04 -0.03 14 6 -0.01 0.03 -0.04 0.01 0.01 -0.03 0.03 0.05 -0.02 15 6 -0.01 -0.04 -0.07 -0.00 0.02 0.06 0.01 -0.03 0.02 16 6 0.01 0.06 0.17 -0.01 -0.06 -0.09 -0.02 -0.03 0.00 17 6 0.01 -0.05 -0.06 0.01 0.02 0.05 0.02 -0.00 0.00 18 6 -0.00 0.03 -0.02 0.01 0.02 -0.03 0.01 0.08 -0.04 19 1 0.05 -0.09 -0.31 0.02 0.12 0.14 0.04 0.10 -0.04 20 1 0.03 -0.21 -0.35 0.04 0.10 0.25 0.09 -0.03 0.04 21 6 0.02 0.01 0.00 -0.02 -0.00 -0.01 -0.04 -0.00 0.00 22 1 0.12 -0.01 -0.07 -0.10 0.02 0.03 -0.07 0.01 -0.00 23 1 -0.17 -0.02 -0.07 0.08 0.03 0.02 -0.04 0.01 -0.00 24 1 0.10 -0.02 -0.07 -0.03 0.02 0.02 -0.02 0.01 0.00 25 1 -0.04 -0.21 -0.33 -0.02 0.11 0.25 -0.01 -0.04 0.03 26 1 -0.01 -0.11 -0.30 -0.03 0.12 0.12 -0.04 0.08 -0.05 27 1 0.05 -0.15 0.17 -0.05 -0.02 0.16 -0.22 -0.12 0.13 28 1 -0.05 -0.03 0.02 0.03 0.05 -0.22 0.15 0.07 0.53 29 1 -0.04 0.01 0.10 0.04 -0.07 0.38 0.16 -0.04 -0.27 30 1 0.02 0.11 -0.28 -0.01 0.03 -0.53 -0.05 -0.18 -0.09 31 1 0.03 0.04 -0.00 -0.02 -0.01 -0.04 -0.08 -0.06 0.03 32 1 -0.05 0.05 0.02 0.05 -0.00 0.02 0.17 -0.11 -0.03 33 1 -0.09 0.05 0.02 0.02 -0.05 0.01 0.10 -0.06 -0.01 25 26 27 A A A Frequencies -- 589.5902 624.0949 658.1093 Red. masses -- 3.9576 6.3027 6.8432 Frc consts -- 0.8105 1.4464 1.7462 IR Inten -- 7.0995 4.8490 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 2 8 0.06 0.08 0.06 -0.01 -0.15 -0.02 -0.00 -0.01 0.00 3 6 -0.12 0.01 -0.17 -0.04 -0.10 0.00 0.02 0.01 -0.02 4 6 -0.07 -0.08 -0.04 -0.20 0.05 0.01 0.02 0.01 0.01 5 6 0.08 -0.03 0.09 0.08 0.27 0.03 -0.02 -0.01 -0.00 6 6 0.06 0.13 -0.09 0.07 0.28 0.04 -0.01 -0.04 -0.00 7 6 -0.07 0.09 0.19 0.19 0.09 -0.01 -0.01 -0.02 0.02 8 6 -0.12 0.02 0.07 0.01 -0.08 -0.02 0.01 -0.01 0.01 9 8 0.05 -0.08 -0.03 0.01 -0.14 -0.02 -0.00 0.00 0.00 10 1 0.04 -0.24 -0.02 0.01 -0.16 -0.04 0.00 0.04 -0.02 11 6 -0.08 -0.03 -0.04 0.13 -0.08 0.00 -0.00 0.08 -0.01 12 7 0.03 -0.11 -0.06 -0.04 -0.01 0.00 -0.01 0.08 -0.05 13 6 0.02 0.06 0.08 -0.12 -0.01 -0.02 0.01 0.08 -0.06 14 6 0.02 0.04 0.04 -0.08 0.03 -0.06 0.29 0.16 -0.07 15 6 0.02 -0.05 -0.04 -0.07 0.06 -0.01 0.30 -0.18 0.10 16 6 -0.01 0.03 0.09 0.08 -0.01 -0.02 -0.00 -0.09 0.04 17 6 0.01 -0.02 -0.05 -0.12 -0.07 0.06 -0.29 -0.18 0.09 18 6 0.01 0.06 0.01 -0.13 -0.06 0.00 -0.28 0.16 -0.09 19 1 0.03 -0.01 -0.15 -0.09 -0.03 0.01 -0.21 0.20 -0.10 20 1 0.06 -0.14 -0.23 -0.23 0.01 0.07 -0.20 -0.22 0.12 21 6 -0.03 0.00 0.01 0.20 -0.00 -0.01 -0.01 -0.05 0.02 22 1 0.02 -0.01 -0.03 0.20 -0.00 0.01 0.06 -0.09 0.06 23 1 -0.11 -0.01 -0.02 0.23 -0.00 0.01 0.02 -0.09 0.05 24 1 0.01 -0.00 -0.02 0.18 -0.00 0.01 -0.10 -0.09 0.04 25 1 0.02 -0.16 -0.24 -0.18 0.03 0.09 0.23 -0.21 0.13 26 1 -0.02 -0.03 -0.14 -0.04 0.04 0.02 0.19 0.21 -0.09 27 1 -0.24 -0.10 -0.15 0.17 -0.05 0.01 0.05 0.09 0.04 28 1 0.16 0.22 -0.30 -0.07 0.20 0.06 -0.02 -0.04 -0.04 29 1 0.20 -0.11 0.13 0.30 0.15 0.02 -0.06 0.01 -0.00 30 1 -0.07 -0.24 0.05 -0.19 -0.01 -0.01 0.02 0.04 0.03 31 1 -0.08 -0.06 -0.03 0.16 0.03 0.00 0.01 0.01 -0.00 32 1 0.13 -0.08 -0.01 -0.06 0.05 0.01 -0.02 0.01 0.00 33 1 0.18 -0.11 -0.01 -0.06 0.05 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 721.1904 727.7322 735.8204 Red. masses -- 3.8287 3.5109 4.2218 Frc consts -- 1.1733 1.0955 1.3468 IR Inten -- 8.4150 14.7063 12.9508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 2 8 0.00 0.03 0.03 0.01 0.09 0.00 0.02 0.18 0.02 3 6 -0.02 0.03 -0.20 -0.04 -0.02 0.09 -0.08 -0.01 -0.02 4 6 -0.02 -0.03 0.04 -0.07 -0.07 -0.03 -0.13 -0.13 -0.02 5 6 -0.01 -0.01 -0.13 -0.04 -0.10 0.07 -0.08 -0.17 -0.05 6 6 -0.00 -0.01 0.05 -0.02 -0.00 -0.02 -0.04 -0.03 -0.01 7 6 0.01 0.02 -0.15 0.04 -0.02 0.11 0.09 -0.02 -0.04 8 6 0.00 -0.03 0.31 0.01 0.05 -0.16 0.03 0.03 0.05 9 8 0.01 0.02 -0.05 0.04 0.05 0.04 0.07 0.10 0.00 10 1 0.01 -0.00 -0.03 0.03 0.02 -0.01 0.06 0.08 0.00 11 6 0.02 -0.02 0.00 0.08 -0.03 -0.03 0.18 -0.01 0.02 12 7 -0.00 -0.00 -0.00 0.02 0.01 -0.03 0.09 0.04 0.01 13 6 -0.00 0.06 0.12 0.00 0.09 0.17 0.01 -0.06 -0.11 14 6 0.00 -0.04 -0.07 -0.01 -0.06 -0.09 -0.08 -0.00 0.04 15 6 -0.01 0.04 0.08 -0.02 0.06 0.11 -0.07 -0.03 -0.08 16 6 -0.00 -0.06 -0.11 0.00 -0.07 -0.14 0.01 0.05 0.10 17 6 0.00 0.04 0.08 -0.03 0.05 0.12 -0.08 -0.05 -0.06 18 6 0.00 -0.03 -0.07 -0.02 -0.04 -0.09 -0.08 0.02 0.04 19 1 0.01 -0.11 -0.25 -0.03 -0.18 -0.37 -0.14 0.09 0.27 20 1 0.01 0.05 0.12 -0.04 0.05 0.11 -0.14 -0.00 -0.04 21 6 -0.00 -0.01 -0.02 0.03 -0.01 -0.03 0.13 0.01 0.01 22 1 -0.11 0.02 0.04 -0.11 0.02 0.06 0.25 -0.02 -0.04 23 1 0.16 0.03 0.04 0.26 0.03 0.05 -0.02 -0.03 -0.04 24 1 -0.04 0.03 0.05 -0.03 0.04 0.07 0.16 -0.03 -0.05 25 1 -0.01 0.06 0.12 -0.03 0.06 0.12 -0.11 -0.01 0.01 26 1 0.01 -0.13 -0.23 -0.01 -0.20 -0.33 -0.11 0.18 0.32 27 1 0.02 -0.04 0.12 0.12 -0.01 -0.01 0.28 0.05 -0.01 28 1 0.01 -0.04 0.34 -0.01 0.04 -0.28 -0.02 -0.04 0.13 29 1 0.02 -0.10 0.40 0.02 -0.08 -0.33 0.02 -0.26 0.11 30 1 -0.01 -0.10 0.45 -0.07 -0.06 -0.28 -0.14 -0.19 0.07 31 1 -0.04 -0.01 0.02 -0.14 -0.02 -0.01 -0.27 -0.04 0.00 32 1 -0.00 -0.02 -0.01 0.05 -0.04 -0.01 0.08 -0.09 -0.02 33 1 0.03 -0.01 -0.01 0.04 -0.05 -0.00 0.08 -0.08 -0.01 31 32 33 A A A Frequencies -- 773.9540 790.2353 813.5761 Red. masses -- 1.5452 4.1335 1.0934 Frc consts -- 0.5453 1.5208 0.4264 IR Inten -- 28.4935 5.7612 69.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 -0.02 -0.01 -0.06 -0.01 0.00 0.00 -0.00 3 6 0.00 -0.01 0.11 0.04 0.03 -0.00 -0.00 -0.00 0.02 4 6 0.00 0.01 -0.08 0.11 0.05 0.01 -0.01 -0.00 -0.01 5 6 -0.00 0.01 -0.06 -0.02 -0.00 0.00 0.00 -0.00 0.01 6 6 -0.00 0.01 -0.11 -0.02 -0.03 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.01 0.10 -0.08 0.03 -0.01 0.01 -0.00 -0.02 8 6 -0.00 0.01 -0.07 -0.04 -0.01 0.01 0.00 -0.00 0.00 9 8 -0.00 -0.00 0.01 -0.04 -0.05 -0.02 0.00 0.01 -0.05 10 1 -0.00 -0.00 0.02 -0.04 -0.03 0.16 0.02 -0.13 0.98 11 6 -0.00 0.00 0.00 -0.05 0.09 0.03 0.00 -0.00 0.02 12 7 0.00 0.00 -0.02 0.18 -0.06 -0.00 -0.01 0.01 -0.04 13 6 0.00 0.00 0.01 0.12 -0.00 -0.00 -0.01 -0.01 -0.01 14 6 0.00 -0.00 0.01 -0.12 -0.11 0.09 0.01 0.01 0.01 15 6 0.00 0.00 0.01 -0.11 -0.08 0.07 0.00 0.01 0.00 16 6 -0.00 -0.00 -0.01 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 17 6 -0.00 0.01 0.01 -0.08 0.11 -0.03 0.00 -0.01 0.01 18 6 -0.00 0.00 0.00 -0.11 0.16 -0.07 0.00 -0.01 0.02 19 1 -0.00 -0.03 -0.05 -0.30 -0.01 -0.16 0.01 -0.03 -0.04 20 1 -0.00 -0.01 -0.03 -0.03 0.01 -0.16 -0.00 -0.03 -0.04 21 6 0.00 -0.00 -0.00 0.24 -0.00 -0.02 -0.01 -0.00 -0.00 22 1 -0.01 0.00 0.01 0.19 0.01 0.03 -0.02 0.00 0.01 23 1 0.03 0.00 0.01 0.34 0.01 0.02 0.00 0.00 0.00 24 1 -0.01 0.00 0.01 0.23 0.03 0.03 -0.02 0.00 0.01 25 1 0.01 -0.02 -0.03 -0.09 -0.18 -0.13 0.00 -0.02 -0.05 26 1 -0.00 -0.04 -0.06 -0.33 -0.14 -0.20 0.02 -0.03 -0.05 27 1 -0.01 0.02 -0.11 -0.22 0.01 -0.02 0.01 0.00 0.03 28 1 0.01 -0.08 0.56 0.01 -0.01 -0.04 -0.00 0.00 -0.03 29 1 0.00 -0.09 0.67 -0.14 0.07 -0.04 0.01 -0.00 -0.03 30 1 0.01 -0.05 0.38 0.11 0.14 -0.01 -0.01 -0.01 0.01 31 1 0.00 -0.00 0.03 0.10 0.01 -0.00 -0.01 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.02 0.03 0.01 0.00 -0.00 -0.00 33 1 -0.00 0.01 -0.01 -0.02 0.03 0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 837.9322 849.5453 855.6010 Red. masses -- 1.4969 1.3589 6.0076 Frc consts -- 0.6192 0.5779 2.5912 IR Inten -- 39.5822 16.9500 6.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.02 0.00 2 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.07 0.01 3 6 0.01 0.00 0.01 -0.00 -0.00 0.01 0.15 0.02 0.00 4 6 0.03 0.01 -0.01 0.00 0.00 -0.01 0.27 -0.02 -0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.24 -0.03 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.16 0.29 0.04 7 6 -0.02 0.01 0.02 -0.00 -0.00 0.01 0.03 0.12 0.02 8 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.05 -0.01 9 8 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.12 -0.21 -0.03 10 1 -0.01 -0.05 0.14 0.00 -0.02 0.08 -0.10 -0.05 0.00 11 6 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 0.06 0.01 0.00 12 7 -0.01 -0.01 -0.02 -0.02 -0.00 -0.02 0.08 -0.01 -0.00 13 6 0.00 0.05 0.10 0.00 0.03 0.07 -0.01 0.00 0.01 14 6 -0.00 -0.09 -0.09 -0.00 -0.01 0.03 0.01 0.09 -0.04 15 6 0.01 -0.07 -0.06 0.00 -0.01 0.03 -0.03 0.09 -0.04 16 6 -0.01 0.01 0.02 -0.00 0.01 0.02 0.03 0.00 0.00 17 6 0.01 0.03 -0.02 0.01 -0.02 -0.10 -0.03 -0.10 0.04 18 6 -0.01 0.03 -0.03 -0.00 -0.03 -0.11 0.01 -0.09 0.03 19 1 -0.02 0.00 -0.05 -0.04 0.30 0.57 0.06 -0.03 0.08 20 1 0.03 0.06 0.07 0.02 0.32 0.60 -0.11 -0.02 0.10 21 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.05 -0.00 0.00 22 1 0.12 -0.01 -0.04 0.08 -0.01 -0.04 -0.05 0.00 -0.01 23 1 -0.11 -0.02 -0.03 -0.09 -0.01 -0.03 -0.07 0.00 -0.01 24 1 0.06 -0.04 -0.05 0.06 -0.02 -0.04 -0.05 -0.01 -0.00 25 1 0.02 0.30 0.59 0.02 -0.06 -0.08 -0.11 0.04 -0.05 26 1 -0.03 0.31 0.58 -0.01 -0.13 -0.20 0.06 0.04 -0.07 27 1 -0.01 -0.03 0.05 -0.01 -0.03 0.04 -0.01 -0.02 -0.01 28 1 0.01 0.03 -0.01 0.00 0.01 -0.02 0.08 0.44 0.06 29 1 -0.01 0.00 0.02 0.01 -0.00 0.02 -0.06 -0.28 -0.04 30 1 0.03 0.01 0.05 0.00 -0.01 0.04 0.26 0.33 0.04 31 1 0.02 0.00 0.00 0.00 -0.00 0.00 -0.10 0.01 0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.01 0.00 33 1 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.07 0.01 0.00 37 38 39 A A A Frequencies -- 880.1967 886.0887 938.1011 Red. masses -- 1.3832 5.6513 1.2336 Frc consts -- 0.6314 2.6143 0.6396 IR Inten -- 0.8301 17.9880 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.07 -0.02 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.02 -0.02 -0.07 -0.01 0.00 -0.00 0.00 3 6 -0.00 -0.01 0.06 -0.06 0.03 -0.00 0.00 -0.00 0.01 4 6 -0.00 0.02 -0.14 -0.01 0.05 0.02 0.00 -0.01 0.05 5 6 0.00 0.00 0.01 0.01 0.05 0.01 -0.00 0.01 -0.10 6 6 0.00 -0.02 0.10 0.04 -0.18 -0.04 0.00 -0.01 0.07 7 6 -0.00 0.00 -0.02 -0.08 0.00 0.01 0.00 -0.00 0.02 8 6 -0.00 0.00 -0.00 -0.09 0.03 0.00 -0.00 0.00 -0.03 9 8 0.00 0.00 0.00 0.02 0.04 0.00 0.00 -0.00 0.00 10 1 -0.00 0.01 -0.05 0.01 -0.00 0.04 0.00 -0.00 0.03 11 6 0.00 0.01 -0.01 0.01 0.12 0.01 0.00 0.00 -0.01 12 7 0.01 -0.00 0.01 0.30 -0.10 -0.02 0.00 -0.00 0.01 13 6 0.00 -0.00 -0.01 0.06 0.04 0.09 0.00 -0.00 -0.00 14 6 -0.00 0.01 -0.00 -0.01 0.17 -0.11 -0.00 0.00 -0.00 15 6 -0.01 0.01 -0.00 -0.12 0.19 -0.13 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.05 -0.00 0.01 -0.00 -0.00 0.00 17 6 -0.00 -0.01 0.01 -0.10 -0.21 0.07 0.00 0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 -0.15 0.04 -0.00 0.00 -0.00 19 1 0.00 -0.01 -0.01 0.06 -0.08 0.11 -0.00 0.00 0.00 20 1 -0.01 -0.02 -0.02 -0.26 -0.01 0.30 0.00 -0.01 -0.01 21 6 -0.00 -0.00 -0.00 -0.05 0.00 0.01 0.00 -0.00 -0.00 22 1 -0.01 0.00 0.00 -0.03 0.01 -0.04 -0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.15 -0.00 -0.03 0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 25 1 -0.02 -0.01 -0.02 -0.33 0.21 0.12 -0.00 -0.01 -0.01 26 1 0.00 0.01 -0.01 0.03 0.21 -0.04 0.00 0.01 0.01 27 1 -0.01 -0.01 0.09 -0.19 0.02 -0.02 0.00 -0.01 0.08 28 1 -0.01 0.07 -0.59 -0.01 -0.22 0.05 -0.01 0.07 -0.53 29 1 -0.01 0.01 -0.00 -0.19 0.17 0.03 0.01 -0.10 0.71 30 1 0.01 -0.11 0.77 -0.00 -0.00 -0.09 -0.00 0.06 -0.40 31 1 0.00 -0.00 0.03 0.14 0.00 -0.01 -0.00 0.00 -0.01 32 1 -0.01 -0.00 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 33 1 0.01 0.01 -0.01 0.04 0.01 0.00 -0.01 -0.00 0.00 40 41 42 A A A Frequencies -- 953.7847 967.1466 1001.8007 Red. masses -- 1.3122 1.3089 2.4633 Frc consts -- 0.7033 0.7213 1.4566 IR Inten -- 0.8716 0.6957 14.3485 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 -0.14 0.01 0.00 2 8 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.09 0.05 0.01 3 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.09 -0.07 -0.02 4 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.09 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 7 6 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.04 8 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.12 -0.07 -0.01 9 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 10 1 0.00 0.02 -0.01 -0.00 -0.02 0.01 0.01 0.16 0.07 11 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.12 0.09 -0.14 12 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.05 0.05 13 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.02 -0.02 0.01 14 6 -0.00 0.05 0.09 0.00 0.00 -0.00 0.01 0.03 -0.02 15 6 -0.00 -0.06 -0.10 -0.00 -0.00 -0.01 -0.02 0.03 -0.01 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 17 6 0.00 0.01 0.01 -0.00 0.05 0.10 0.00 0.02 -0.01 18 6 -0.00 -0.00 0.00 0.00 -0.05 -0.10 -0.01 0.01 -0.01 19 1 -0.01 -0.02 -0.03 -0.02 0.30 0.62 -0.07 -0.02 0.01 20 1 0.00 -0.02 -0.05 0.01 -0.31 -0.61 0.02 0.00 -0.02 21 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.04 0.02 22 1 0.06 -0.01 -0.03 -0.06 0.01 0.03 -0.18 0.05 -0.05 23 1 -0.09 -0.02 -0.02 0.08 0.01 0.02 -0.05 0.08 -0.03 24 1 0.03 -0.03 -0.04 -0.02 0.02 0.03 0.22 0.05 -0.01 25 1 -0.02 0.34 0.63 -0.01 0.02 0.03 -0.06 0.00 -0.02 26 1 0.01 -0.33 -0.57 0.01 0.02 0.03 0.03 0.05 0.04 27 1 -0.02 0.01 -0.05 0.01 -0.02 0.06 -0.25 -0.11 0.75 28 1 -0.00 0.00 -0.02 0.00 -0.00 0.02 0.00 -0.02 0.10 29 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.17 -0.05 -0.04 30 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.09 0.03 0.00 31 1 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.16 0.01 0.00 32 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.10 -0.00 0.00 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.10 -0.00 -0.00 43 44 45 A A A Frequencies -- 1007.7341 1019.8860 1036.4986 Red. masses -- 2.1697 1.4301 2.6906 Frc consts -- 1.2982 0.8764 1.7031 IR Inten -- 34.8740 2.0136 4.4679 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 2 8 -0.08 -0.04 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.07 0.06 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 4 6 0.07 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.01 0.00 7 6 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 -0.00 0.00 8 6 -0.10 0.05 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 9 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.14 0.03 -0.00 -0.01 -0.02 0.00 -0.02 0.00 11 6 0.10 -0.03 -0.17 0.01 -0.01 0.05 0.00 -0.01 -0.01 12 7 -0.03 0.03 0.07 -0.00 0.01 -0.02 -0.02 0.01 0.00 13 6 0.01 -0.03 -0.05 -0.01 -0.02 0.02 0.01 -0.01 -0.01 14 6 0.01 0.02 0.01 0.03 0.03 -0.02 -0.01 -0.17 0.10 15 6 -0.01 -0.01 -0.00 0.01 0.03 -0.02 -0.02 0.17 -0.10 16 6 -0.01 -0.01 0.00 0.00 -0.05 0.02 0.04 -0.00 0.01 17 6 0.01 0.02 -0.02 0.00 0.07 -0.04 -0.02 -0.15 0.07 18 6 -0.01 0.00 0.03 -0.03 -0.00 0.00 -0.04 0.18 -0.09 19 1 -0.06 -0.09 -0.09 -0.18 -0.08 0.03 0.25 0.34 -0.16 20 1 -0.00 0.05 0.02 -0.04 0.09 -0.07 0.24 -0.27 0.15 21 6 0.01 -0.02 0.01 0.01 -0.12 0.07 -0.02 -0.03 0.01 22 1 -0.08 0.02 -0.03 -0.50 0.14 -0.15 -0.17 0.04 -0.02 23 1 -0.02 0.04 -0.02 -0.16 0.24 -0.10 -0.03 0.06 -0.02 24 1 0.12 0.03 -0.01 0.64 0.15 -0.04 0.10 0.04 0.01 25 1 -0.03 0.00 0.04 0.00 0.03 -0.01 0.24 0.32 -0.14 26 1 0.05 -0.07 -0.10 0.11 0.00 0.02 0.33 -0.35 0.17 27 1 0.22 -0.12 0.82 0.04 0.05 -0.26 0.04 0.00 0.03 28 1 -0.00 -0.01 0.11 -0.00 0.01 -0.03 -0.00 0.01 0.00 29 1 -0.14 0.05 -0.02 -0.02 0.00 0.01 0.00 -0.00 -0.00 30 1 0.07 -0.03 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 31 1 0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.08 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.08 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1075.1308 1116.8079 1140.6720 Red. masses -- 1.5115 2.2036 3.0699 Frc consts -- 1.0294 1.6193 2.3534 IR Inten -- 12.4567 20.7683 23.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.08 -0.03 -0.00 -0.20 -0.03 -0.00 2 8 0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.23 -0.03 -0.01 3 6 -0.00 -0.00 0.00 0.03 0.06 0.01 -0.00 -0.05 -0.01 4 6 -0.00 0.00 -0.00 -0.15 0.12 0.02 -0.01 0.04 0.01 5 6 0.00 0.00 -0.00 -0.04 -0.14 -0.02 -0.06 0.00 0.00 6 6 -0.00 -0.00 0.00 0.13 -0.06 -0.01 0.09 -0.07 -0.01 7 6 -0.00 0.00 -0.00 0.04 0.04 0.01 -0.06 0.08 0.01 8 6 0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.14 0.07 0.01 9 8 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.01 -0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.01 0.05 0.01 -0.03 -0.27 -0.03 11 6 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.10 -0.06 -0.01 12 7 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.02 0.02 0.00 13 6 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.02 14 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 15 6 0.00 -0.02 -0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 16 6 -0.00 0.06 0.12 0.00 0.00 0.00 -0.00 0.01 -0.00 17 6 0.00 -0.01 -0.04 0.01 0.01 -0.00 -0.01 -0.00 0.00 18 6 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 19 1 -0.01 -0.01 0.01 0.03 0.03 -0.01 0.05 0.01 -0.02 20 1 -0.01 0.07 0.13 0.02 0.00 -0.00 -0.08 0.03 -0.02 21 6 -0.00 -0.07 -0.14 -0.00 0.00 -0.00 0.00 -0.01 0.00 22 1 -0.47 0.02 0.25 -0.00 -0.00 0.00 -0.02 0.01 -0.01 23 1 0.69 0.11 0.10 0.00 -0.00 0.00 -0.01 0.01 -0.00 24 1 -0.20 0.18 0.24 -0.01 0.00 0.00 0.03 0.01 -0.00 25 1 -0.01 0.07 0.15 0.01 -0.00 0.00 0.07 0.02 -0.01 26 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 -0.03 -0.02 27 1 -0.00 -0.00 -0.01 -0.07 -0.02 -0.00 0.23 -0.01 0.02 28 1 -0.00 -0.00 -0.00 0.56 0.19 0.02 0.44 0.13 0.01 29 1 0.00 -0.00 0.00 0.05 -0.21 -0.03 -0.53 0.27 0.04 30 1 -0.00 -0.00 -0.00 -0.17 0.65 0.09 -0.01 0.21 0.03 31 1 -0.00 0.00 0.00 0.14 -0.01 -0.00 0.04 0.02 0.00 32 1 -0.00 -0.00 0.00 -0.00 0.04 0.01 -0.19 0.05 0.04 33 1 -0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.19 0.05 -0.02 49 50 51 A A A Frequencies -- 1149.8121 1185.5266 1202.3713 Red. masses -- 1.2768 1.2720 1.3932 Frc consts -- 0.9945 1.0533 1.1867 IR Inten -- 6.8673 0.8544 1.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.00 0.02 -0.14 -0.03 -0.07 -0.01 2 8 0.01 -0.00 -0.00 0.00 -0.01 0.06 0.04 0.01 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.02 -0.00 6 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.04 -0.00 8 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.06 0.02 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 10 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.10 -0.02 11 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.04 -0.00 12 7 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.00 13 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.08 0.01 -0.00 14 6 0.06 0.03 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 6 -0.06 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 16 6 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.02 0.00 -0.00 17 6 0.07 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.03 0.01 18 6 -0.06 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 19 1 -0.47 -0.20 0.08 -0.00 0.00 0.00 -0.21 -0.14 0.06 20 1 0.48 -0.18 0.10 0.00 0.00 -0.00 0.09 -0.08 0.04 21 6 -0.00 0.03 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 22 1 0.10 -0.02 0.04 -0.00 -0.00 -0.00 0.01 0.00 -0.00 23 1 0.03 -0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.13 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 25 1 -0.41 -0.16 0.07 -0.00 -0.00 0.00 0.14 0.10 -0.05 26 1 0.41 -0.12 0.10 0.00 -0.00 0.00 -0.20 0.10 -0.06 27 1 0.05 0.03 -0.06 -0.00 0.00 -0.00 0.09 -0.00 -0.01 28 1 0.03 0.01 -0.00 0.00 0.00 0.00 -0.24 -0.12 -0.01 29 1 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.58 -0.32 -0.05 30 1 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.02 0.27 0.04 31 1 0.01 0.00 0.00 0.00 -0.04 0.26 0.32 0.02 -0.00 32 1 -0.01 0.00 0.00 0.65 0.00 0.17 -0.15 0.12 0.06 33 1 -0.01 0.00 -0.00 -0.65 -0.05 0.18 -0.16 0.13 -0.02 52 53 54 A A A Frequencies -- 1209.7232 1226.2109 1235.7036 Red. masses -- 1.2138 1.3249 2.8124 Frc consts -- 1.0466 1.1737 2.5302 IR Inten -- 11.2423 4.4302 95.5791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.01 -0.11 -0.02 0.02 0.04 0.00 2 8 0.02 0.01 0.00 -0.01 0.06 0.01 -0.03 -0.01 -0.00 3 6 -0.01 0.02 0.00 0.00 0.05 0.01 0.06 -0.00 -0.00 4 6 0.00 0.01 0.00 -0.01 -0.03 -0.00 -0.03 -0.01 -0.00 5 6 0.02 -0.01 -0.00 -0.03 0.00 0.00 0.01 0.04 0.01 6 6 -0.02 -0.01 -0.00 0.00 0.03 0.00 0.00 0.05 0.01 7 6 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.15 -0.10 -0.01 8 6 -0.03 0.01 0.00 0.04 -0.04 -0.01 0.03 -0.03 -0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 10 1 -0.00 -0.03 0.00 0.01 0.12 0.02 0.01 0.05 0.00 11 6 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.00 -0.07 -0.00 12 7 0.03 -0.01 0.00 0.00 -0.01 -0.00 -0.08 0.05 -0.00 13 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.21 0.02 -0.00 14 6 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.09 0.00 -0.00 15 6 -0.03 -0.04 0.02 0.00 0.00 -0.00 -0.10 0.02 -0.01 16 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.01 -0.00 17 6 -0.02 0.04 -0.02 0.00 0.00 -0.00 -0.09 -0.03 0.01 18 6 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.08 -0.02 0.01 19 1 0.39 0.22 -0.10 0.00 0.01 -0.00 0.18 0.02 -0.01 20 1 -0.30 0.18 -0.10 0.01 -0.00 0.00 -0.33 0.08 -0.04 21 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.00 -0.01 23 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.01 0.00 24 1 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.10 0.01 -0.01 25 1 -0.37 -0.22 0.11 0.01 0.00 -0.00 -0.31 -0.08 0.03 26 1 0.43 -0.21 0.12 -0.02 0.01 -0.01 0.24 -0.04 0.06 27 1 0.04 0.03 0.01 -0.01 0.01 0.00 0.22 0.04 -0.04 28 1 -0.21 -0.12 -0.01 0.23 0.17 0.02 0.50 0.36 0.04 29 1 0.23 -0.13 -0.02 -0.23 0.12 0.02 0.09 0.00 -0.00 30 1 0.00 0.11 0.02 -0.01 -0.46 -0.06 -0.02 -0.10 -0.01 31 1 0.18 0.01 -0.00 0.61 0.04 -0.00 -0.19 -0.01 0.00 32 1 -0.08 0.06 0.03 -0.24 0.21 0.10 0.07 -0.06 -0.04 33 1 -0.08 0.07 -0.01 -0.24 0.23 -0.03 0.07 -0.07 0.02 55 56 57 A A A Frequencies -- 1242.5564 1276.7769 1301.7821 Red. masses -- 2.5615 2.2958 3.8736 Frc consts -- 2.3301 2.2050 3.8676 IR Inten -- 31.3329 9.0729 407.5746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.03 -0.00 -0.11 0.04 0.01 2 8 -0.01 -0.00 -0.00 -0.02 0.05 0.01 0.12 -0.16 -0.02 3 6 0.02 -0.00 -0.00 0.00 -0.05 -0.01 -0.21 0.23 0.03 4 6 -0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.18 0.02 5 6 0.00 0.02 0.00 -0.01 -0.02 -0.00 0.04 -0.13 -0.02 6 6 0.00 0.02 0.00 0.04 -0.05 -0.01 -0.10 -0.02 -0.00 7 6 -0.05 -0.04 -0.00 0.14 0.12 0.01 0.08 0.07 0.01 8 6 0.00 -0.01 -0.00 0.03 0.08 0.01 0.11 -0.06 -0.01 9 8 0.00 0.01 0.00 -0.03 -0.04 -0.01 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.01 -0.01 -0.13 -0.02 0.04 0.20 0.03 11 6 0.01 -0.02 -0.00 -0.05 -0.05 -0.00 -0.02 -0.03 -0.00 12 7 -0.02 0.02 0.00 -0.10 0.05 0.00 -0.03 0.03 0.00 13 6 0.08 0.00 0.00 0.16 0.03 -0.01 0.05 0.01 -0.00 14 6 -0.06 -0.06 0.03 0.05 -0.02 0.01 0.02 -0.01 0.00 15 6 0.03 0.01 -0.00 -0.05 0.02 -0.01 -0.02 0.01 -0.00 16 6 0.31 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 0.02 -0.00 0.00 -0.03 -0.03 0.02 -0.01 -0.01 0.01 18 6 -0.05 0.06 -0.03 0.03 0.00 0.00 0.01 0.00 -0.00 19 1 -0.32 -0.08 0.03 -0.09 -0.07 0.03 -0.04 -0.03 0.01 20 1 -0.43 0.23 -0.13 -0.23 0.06 -0.03 -0.08 0.02 -0.01 21 6 -0.12 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.21 0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 23 1 -0.19 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 24 1 -0.25 -0.04 0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 25 1 -0.40 -0.23 0.11 -0.22 -0.06 0.03 -0.07 -0.02 0.01 26 1 -0.27 0.03 -0.03 0.00 0.03 0.03 -0.01 0.01 0.01 27 1 0.08 0.01 0.01 -0.48 -0.25 -0.07 -0.27 -0.15 -0.03 28 1 0.16 0.12 0.02 -0.40 -0.32 -0.04 0.10 0.09 0.01 29 1 0.05 -0.01 -0.00 -0.33 0.15 0.02 0.13 -0.19 -0.03 30 1 -0.01 -0.01 -0.00 -0.01 0.07 0.01 0.01 -0.62 -0.09 31 1 -0.07 -0.00 0.00 0.13 -0.00 -0.00 0.05 0.06 0.01 32 1 0.02 -0.02 -0.01 -0.08 0.07 0.03 0.19 -0.17 -0.02 33 1 0.02 -0.02 0.01 -0.08 0.08 -0.00 0.19 -0.17 -0.03 58 59 60 A A A Frequencies -- 1331.3989 1338.8105 1349.5391 Red. masses -- 3.6664 3.5455 1.7527 Frc consts -- 3.8292 3.7442 1.8808 IR Inten -- 36.8268 15.6690 6.9263 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 2 8 -0.03 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 3 6 0.14 0.02 0.00 -0.06 -0.02 -0.00 0.02 0.00 0.00 4 6 -0.09 0.00 0.00 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 0.03 0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.04 -0.11 -0.01 0.01 0.06 0.01 -0.00 -0.01 -0.00 7 6 -0.15 0.13 0.02 0.05 -0.09 -0.01 -0.02 0.01 0.00 8 6 0.14 0.19 0.02 -0.08 -0.14 -0.02 0.01 0.02 0.00 9 8 -0.08 -0.14 -0.02 0.05 0.09 0.01 -0.01 -0.01 -0.00 10 1 -0.03 0.07 0.01 0.02 -0.03 -0.00 -0.00 0.01 0.00 11 6 0.07 -0.04 -0.01 -0.03 0.03 -0.00 0.02 0.00 -0.00 12 7 0.06 -0.00 0.01 0.03 -0.01 0.01 -0.00 0.01 -0.00 13 6 -0.07 0.15 -0.08 -0.03 0.25 -0.12 -0.00 0.00 -0.00 14 6 0.01 -0.03 0.02 0.07 -0.07 0.04 0.09 -0.05 0.03 15 6 -0.05 -0.06 0.03 -0.11 -0.09 0.05 -0.02 -0.02 0.01 16 6 0.01 0.04 -0.02 0.01 0.12 -0.06 0.01 0.17 -0.09 17 6 0.08 -0.03 0.02 0.13 -0.08 0.04 0.03 -0.02 0.01 18 6 -0.04 -0.04 0.02 -0.07 -0.07 0.03 -0.10 -0.05 0.02 19 1 -0.23 -0.14 0.07 -0.30 -0.19 0.10 0.37 0.20 -0.09 20 1 -0.18 0.09 -0.05 -0.30 0.13 -0.06 0.41 -0.21 0.11 21 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.05 0.02 22 1 -0.03 0.00 -0.01 -0.06 0.02 -0.04 -0.12 0.04 -0.10 23 1 -0.01 0.03 -0.01 -0.02 0.08 -0.02 -0.04 0.15 -0.04 24 1 0.03 0.01 -0.00 0.08 0.02 0.00 0.12 0.04 0.02 25 1 0.30 0.11 -0.06 0.31 0.12 -0.07 -0.40 -0.22 0.11 26 1 0.28 -0.18 0.08 0.30 -0.18 0.11 -0.43 0.19 -0.12 27 1 0.22 0.02 0.03 -0.35 -0.14 -0.00 0.01 -0.00 0.00 28 1 -0.04 -0.11 -0.01 0.09 0.11 0.01 0.00 -0.01 -0.00 29 1 0.19 -0.07 -0.01 -0.05 0.02 0.00 0.03 -0.01 -0.00 30 1 -0.08 -0.54 -0.07 0.05 0.29 0.04 -0.01 -0.04 -0.01 31 1 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 32 1 -0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 33 1 -0.01 -0.02 0.02 -0.00 0.02 -0.01 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1390.7908 1414.2827 1443.4095 Red. masses -- 3.6084 1.7044 1.2442 Frc consts -- 4.1124 2.0087 1.5273 IR Inten -- 17.0186 28.7713 2.6406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 2 8 0.02 -0.07 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 3 6 0.22 0.19 0.02 -0.02 0.03 0.00 -0.00 -0.00 -0.00 4 6 -0.05 -0.07 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.20 0.02 0.01 -0.01 -0.03 -0.00 0.00 0.00 0.00 6 6 0.14 0.04 0.00 0.04 0.03 0.00 -0.00 0.00 0.00 7 6 0.12 -0.14 -0.02 0.08 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.16 0.09 0.01 0.01 0.04 0.00 0.00 0.00 0.00 9 8 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 10 1 -0.08 -0.43 -0.06 -0.00 -0.08 -0.01 0.00 -0.00 -0.00 11 6 -0.03 0.03 0.00 -0.10 0.07 0.01 -0.00 -0.00 -0.00 12 7 0.01 0.01 0.00 -0.05 -0.12 -0.02 0.00 0.00 0.00 13 6 -0.01 -0.00 0.00 0.05 0.01 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.05 -0.01 0.00 -0.01 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.00 0.00 17 6 -0.00 0.00 -0.00 0.04 -0.03 0.01 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.02 -0.01 0.00 20 1 -0.00 0.00 -0.00 -0.17 0.08 -0.04 -0.02 0.00 -0.00 21 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.14 -0.00 0.01 22 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.50 -0.20 -0.16 23 1 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.55 0.11 0.23 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.48 0.12 -0.21 25 1 0.01 0.00 -0.00 0.04 0.05 -0.03 -0.03 -0.01 0.01 26 1 0.03 -0.01 0.02 -0.10 0.07 -0.04 -0.01 0.00 -0.00 27 1 -0.36 -0.13 -0.02 0.74 0.50 0.07 0.01 0.01 0.00 28 1 -0.02 -0.07 -0.01 -0.18 -0.10 -0.01 0.00 0.00 0.00 29 1 0.24 -0.24 -0.04 -0.13 0.03 0.01 -0.00 0.00 0.00 30 1 -0.05 -0.49 -0.07 -0.01 0.00 0.00 0.00 0.01 0.00 31 1 -0.08 0.03 0.01 0.05 0.02 0.00 0.00 -0.00 -0.00 32 1 0.08 -0.11 -0.05 0.04 -0.03 0.00 0.00 0.00 0.00 33 1 0.09 -0.12 0.02 0.04 -0.02 -0.01 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 1460.0264 1477.8254 1498.6941 Red. masses -- 2.6684 1.8117 1.7401 Frc consts -- 3.3514 2.3312 2.3028 IR Inten -- 1.3836 26.8586 117.5224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 0.01 0.00 -0.10 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.00 3 6 -0.01 -0.00 0.00 0.04 0.11 0.01 -0.06 -0.02 -0.00 4 6 -0.00 0.01 0.00 -0.04 -0.08 -0.01 0.02 -0.08 -0.01 5 6 0.01 -0.01 -0.00 0.01 -0.04 -0.01 0.01 0.06 0.01 6 6 -0.00 0.01 0.00 0.12 0.08 0.01 -0.04 -0.01 -0.00 7 6 0.03 -0.01 -0.00 -0.12 0.02 0.00 0.05 -0.10 -0.01 8 6 0.01 0.01 0.00 -0.01 -0.08 -0.01 0.05 0.14 0.02 9 8 -0.01 0.01 0.00 0.03 -0.02 -0.00 -0.03 -0.04 -0.01 10 1 -0.01 -0.12 -0.02 0.06 0.59 0.08 0.00 -0.02 -0.00 11 6 -0.05 0.01 0.00 0.05 -0.02 -0.00 -0.04 -0.02 -0.00 12 7 0.01 -0.05 0.01 -0.01 0.01 0.00 0.04 0.03 0.00 13 6 0.00 0.11 -0.05 0.00 0.01 -0.00 -0.01 -0.00 -0.00 14 6 -0.16 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.16 -0.02 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.01 0.12 -0.06 0.00 0.01 -0.00 0.00 -0.00 0.00 17 6 -0.16 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 18 6 0.17 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 19 1 -0.27 -0.27 0.13 -0.01 -0.01 0.01 0.01 0.01 -0.00 20 1 0.27 -0.26 0.13 0.01 -0.01 0.01 0.01 0.00 -0.00 21 6 0.01 -0.06 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.03 0.03 -0.20 0.00 0.00 -0.02 -0.01 0.00 0.01 23 1 -0.03 0.29 -0.08 0.00 0.02 -0.00 -0.01 -0.02 0.00 24 1 -0.02 0.03 0.11 -0.00 0.00 0.01 -0.00 -0.01 -0.01 25 1 -0.30 -0.27 0.15 -0.01 -0.01 0.01 0.02 0.01 -0.01 26 1 0.26 -0.24 0.13 0.03 -0.02 0.01 0.00 0.00 -0.00 27 1 0.17 0.12 0.04 0.00 -0.05 -0.01 -0.07 -0.04 -0.00 28 1 -0.01 0.00 0.00 -0.42 -0.24 -0.03 0.21 0.15 0.02 29 1 -0.04 0.01 0.00 -0.29 0.13 0.02 0.03 0.06 0.01 30 1 -0.00 -0.00 -0.00 -0.06 0.22 0.03 0.01 0.30 0.04 31 1 0.02 0.00 0.00 0.22 0.08 0.01 0.52 0.15 0.01 32 1 0.01 -0.01 0.00 0.21 -0.11 0.03 0.44 -0.16 0.13 33 1 0.01 -0.00 -0.00 0.21 -0.10 -0.06 0.44 -0.11 -0.18 67 68 69 A A A Frequencies -- 1516.4733 1517.0291 1520.9416 Red. masses -- 1.0512 1.9789 1.0481 Frc consts -- 1.4243 2.6832 1.4286 IR Inten -- 9.0948 227.8212 5.3620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.06 0.03 0.01 -0.00 0.01 -0.06 2 8 0.00 -0.00 -0.00 -0.06 0.04 0.01 -0.00 0.00 -0.01 3 6 -0.00 0.00 0.00 0.10 -0.08 -0.01 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.07 0.01 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 7 6 0.00 -0.01 -0.00 -0.02 0.13 0.02 -0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.03 -0.14 -0.02 -0.00 -0.00 0.00 9 8 -0.00 -0.00 -0.00 0.01 0.07 0.01 0.00 0.00 -0.00 10 1 0.00 0.03 0.00 -0.06 -0.45 -0.06 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.04 0.03 0.00 0.00 0.00 -0.00 12 7 0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.03 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.01 -0.03 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 22 1 0.33 -0.25 0.35 0.02 -0.03 0.10 0.00 0.00 -0.00 23 1 -0.29 0.25 -0.20 -0.03 -0.05 0.00 0.00 0.00 -0.00 24 1 0.07 0.52 0.48 0.06 0.06 0.02 -0.00 -0.00 0.00 25 1 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.01 -0.01 -0.00 0.05 0.04 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.00 -0.00 29 1 0.00 0.00 0.00 0.09 -0.07 -0.01 0.00 -0.00 0.00 30 1 0.00 0.01 0.00 0.01 -0.22 -0.03 -0.00 0.00 -0.03 31 1 -0.02 -0.01 -0.00 0.52 0.17 0.01 0.01 -0.10 0.72 32 1 -0.01 0.01 0.00 0.29 -0.27 -0.04 -0.25 0.40 0.13 33 1 -0.01 0.01 0.00 0.29 -0.27 -0.04 0.25 -0.41 0.01 70 71 72 A A A Frequencies -- 1523.3515 1534.7408 1542.8576 Red. masses -- 1.1130 1.1141 2.0322 Frc consts -- 1.5217 1.5461 2.8502 IR Inten -- 4.9613 7.4078 10.8203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.05 -0.01 0.01 0.01 0.00 2 8 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 3 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.05 -0.03 -0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.08 -0.05 -0.01 5 6 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.16 0.11 0.02 6 6 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.09 -0.01 7 6 0.00 0.01 0.00 0.00 0.04 0.01 0.04 0.08 0.01 8 6 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.04 -0.01 -0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.04 -0.01 10 1 -0.00 0.01 0.00 0.00 0.03 0.00 0.08 0.64 0.08 11 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.00 12 7 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.04 -0.04 -0.00 13 6 0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.04 0.01 -0.00 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 0.04 -0.03 0.02 15 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.03 0.03 -0.02 16 6 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.06 0.01 -0.01 17 6 0.03 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.04 0.02 18 6 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.06 0.04 -0.02 19 1 -0.00 0.03 -0.01 -0.02 -0.01 0.01 -0.19 -0.09 0.05 20 1 -0.06 0.04 -0.02 -0.02 0.01 -0.00 -0.16 0.04 -0.02 21 6 0.01 -0.04 0.03 0.00 0.00 0.00 0.01 0.00 -0.00 22 1 0.16 0.08 -0.57 -0.00 0.00 0.00 -0.01 0.00 0.03 23 1 0.11 0.62 -0.11 0.00 -0.01 0.00 0.01 -0.05 0.01 24 1 -0.39 -0.09 0.18 0.01 -0.00 -0.00 0.05 -0.01 -0.02 25 1 0.10 0.06 -0.03 -0.02 -0.01 0.01 -0.17 -0.07 0.03 26 1 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.16 0.05 -0.03 27 1 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.02 0.02 0.01 28 1 0.02 0.00 0.00 0.03 -0.01 -0.00 0.21 0.01 -0.00 29 1 0.04 -0.02 -0.00 0.09 -0.05 -0.01 0.40 -0.20 -0.03 30 1 0.01 -0.02 -0.00 0.01 -0.07 -0.01 0.09 0.01 0.00 31 1 0.04 0.01 -0.00 -0.26 -0.09 -0.01 0.11 0.03 0.00 32 1 0.02 -0.02 -0.00 0.32 0.38 0.45 -0.09 -0.12 -0.13 33 1 0.02 -0.02 -0.00 0.31 0.49 -0.34 -0.08 -0.15 0.10 73 74 75 A A A Frequencies -- 1558.9447 1622.0610 1635.7963 Red. masses -- 2.5804 5.6268 3.7477 Frc consts -- 3.6949 8.7227 5.9084 IR Inten -- 76.0444 4.0879 19.0445 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 -0.02 0.00 0.00 2 8 0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 0.01 3 6 -0.04 -0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.23 -0.03 4 6 0.04 -0.02 -0.00 -0.01 0.03 0.00 0.02 0.27 0.04 5 6 -0.09 0.05 0.01 0.02 -0.02 -0.00 -0.05 -0.10 -0.01 6 6 0.03 -0.04 -0.01 -0.01 0.00 0.00 0.12 0.09 0.01 7 6 0.03 0.04 0.01 0.00 -0.01 0.00 0.01 -0.10 -0.01 8 6 -0.00 -0.01 -0.00 -0.02 0.01 0.00 -0.11 0.08 0.01 9 8 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.00 10 1 0.04 0.28 0.03 0.00 0.03 0.00 0.11 0.57 0.08 11 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.11 -0.11 -0.02 12 7 -0.06 -0.03 -0.01 -0.00 0.04 -0.01 0.09 0.08 0.01 13 6 0.17 0.01 0.00 0.01 -0.29 0.14 -0.04 0.01 -0.01 14 6 -0.11 0.08 -0.05 -0.12 0.18 -0.10 0.04 -0.01 0.01 15 6 -0.07 -0.09 0.04 -0.06 -0.17 0.09 -0.05 -0.01 0.00 16 6 0.14 0.02 -0.01 -0.02 0.30 -0.15 0.04 -0.01 0.00 17 6 -0.07 0.07 -0.04 0.12 -0.19 0.10 -0.05 0.02 -0.01 18 6 -0.10 -0.09 0.04 0.07 0.18 -0.09 0.03 -0.00 -0.00 19 1 0.37 0.15 -0.07 -0.27 0.01 -0.01 -0.02 -0.03 0.02 20 1 0.38 -0.14 0.07 -0.34 0.03 -0.02 0.07 -0.04 0.02 21 6 -0.03 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 22 1 -0.05 -0.01 0.04 -0.21 0.02 0.16 -0.00 -0.00 0.01 23 1 -0.04 -0.04 0.00 -0.05 -0.21 0.04 -0.01 -0.00 -0.01 24 1 0.00 0.01 -0.01 0.28 0.02 -0.11 -0.01 0.00 0.01 25 1 0.37 0.13 -0.06 0.25 -0.02 0.01 0.05 0.04 -0.02 26 1 0.43 -0.15 0.12 0.33 -0.02 0.04 -0.05 0.02 -0.03 27 1 0.05 0.05 -0.02 -0.04 -0.03 -0.05 0.14 0.01 0.01 28 1 0.08 -0.02 -0.00 -0.00 0.01 0.00 -0.20 -0.11 -0.01 29 1 0.20 -0.11 -0.02 -0.02 0.01 0.00 -0.01 -0.13 -0.02 30 1 0.05 -0.00 -0.00 -0.01 -0.05 -0.01 0.05 -0.50 -0.07 31 1 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.03 0.00 32 1 -0.02 -0.01 -0.02 0.02 -0.00 0.01 0.11 -0.02 0.05 33 1 -0.02 -0.02 0.02 0.02 0.00 -0.01 0.11 -0.00 -0.06 76 77 78 A A A Frequencies -- 1657.5841 1681.1986 1686.4695 Red. masses -- 5.9372 4.0687 6.3999 Frc consts -- 9.6114 6.7755 10.7247 IR Inten -- 125.7216 16.6669 172.4202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 2 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.12 -0.01 -0.19 -0.01 0.00 0.00 -0.06 -0.01 4 6 0.04 0.13 0.02 0.09 -0.01 -0.00 -0.02 0.07 0.01 5 6 -0.06 -0.04 -0.00 -0.21 0.04 0.01 0.08 -0.05 -0.01 6 6 0.12 0.08 0.01 0.23 0.06 0.01 -0.04 0.03 0.00 7 6 -0.09 -0.14 -0.02 -0.16 0.00 0.00 -0.04 -0.14 -0.02 8 6 0.08 0.11 0.01 0.26 -0.03 -0.01 -0.01 0.12 0.02 9 8 -0.02 -0.03 -0.00 -0.05 0.03 0.00 -0.00 -0.04 -0.01 10 1 -0.01 -0.02 -0.01 -0.10 -0.72 -0.10 -0.02 0.13 0.01 11 6 0.16 0.16 0.02 0.01 -0.03 -0.00 0.29 0.30 0.04 12 7 -0.10 -0.11 -0.02 0.04 0.04 0.00 -0.20 -0.21 -0.03 13 6 0.13 0.03 -0.01 -0.07 -0.03 0.01 -0.06 -0.01 0.01 14 6 -0.19 0.02 -0.02 0.07 -0.00 0.00 0.15 -0.03 0.01 15 6 0.24 0.08 -0.04 -0.07 -0.03 0.01 -0.17 -0.05 0.03 16 6 -0.18 -0.03 0.01 0.05 0.02 -0.01 0.13 0.02 -0.01 17 6 0.23 -0.05 0.03 -0.06 0.01 -0.00 -0.18 0.03 -0.02 18 6 -0.20 -0.05 0.03 0.07 0.03 -0.01 0.19 0.05 -0.02 19 1 0.16 0.15 -0.07 -0.08 -0.05 0.02 -0.16 -0.14 0.07 20 1 -0.25 0.19 -0.09 0.05 -0.05 0.02 0.16 -0.14 0.07 21 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 22 1 0.04 0.01 -0.05 -0.01 -0.00 0.02 -0.02 -0.01 0.03 23 1 0.06 0.03 0.01 -0.01 -0.01 -0.00 -0.03 -0.02 -0.00 24 1 -0.01 -0.02 -0.01 0.01 0.01 -0.00 0.01 0.02 0.00 25 1 -0.28 -0.18 0.10 0.08 0.05 -0.03 0.17 0.12 -0.07 26 1 0.15 -0.14 0.11 -0.06 0.06 -0.04 -0.11 0.12 -0.04 27 1 -0.33 -0.09 -0.03 0.00 -0.03 0.00 -0.54 -0.11 -0.03 28 1 -0.16 -0.10 -0.01 -0.21 -0.21 -0.03 -0.00 0.06 0.01 29 1 0.01 -0.09 -0.01 0.14 -0.17 -0.02 -0.08 0.04 0.01 30 1 0.05 -0.19 -0.03 0.09 0.01 0.00 -0.02 -0.07 -0.01 31 1 0.05 0.01 0.00 0.00 -0.02 -0.00 0.02 0.01 0.00 32 1 0.02 -0.00 0.02 -0.05 0.01 -0.02 0.03 -0.00 0.02 33 1 0.02 0.00 -0.02 -0.05 0.01 0.02 0.03 0.00 -0.02 79 80 81 A A A Frequencies -- 3019.0866 3039.5862 3062.6228 Red. masses -- 1.0353 1.0403 1.0868 Frc consts -- 5.5601 5.6627 6.0058 IR Inten -- 76.0485 45.8700 51.7080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.01 12 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.05 -0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.16 -0.44 -0.12 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.26 0.18 0.70 0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.15 0.28 -0.28 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.02 27 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.44 0.88 0.13 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 29 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 0.06 -0.27 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.24 0.36 -0.52 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.25 0.21 0.59 0.00 0.00 0.00 0.00 0.00 0.01 82 83 84 A A A Frequencies -- 3075.9182 3094.5226 3123.8943 Red. masses -- 1.1064 1.0967 1.1019 Frc consts -- 6.1678 6.1875 6.3356 IR Inten -- 46.7125 22.4700 16.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.09 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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 21 6 0.00 0.00 0.00 -0.01 -0.04 -0.08 -0.01 0.08 -0.04 22 1 -0.00 -0.00 -0.00 0.25 0.64 0.15 -0.19 -0.47 -0.14 23 1 0.00 -0.00 -0.00 -0.22 0.14 0.55 -0.04 0.05 0.10 24 1 -0.00 0.00 -0.00 0.13 -0.25 0.22 0.31 -0.55 0.55 25 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.02 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 30 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.25 -0.40 0.53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.27 0.24 0.60 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3157.6953 3171.0364 3177.3846 Red. masses -- 1.0989 1.0698 1.0878 Frc consts -- 6.4558 6.3379 6.4707 IR Inten -- 28.9107 479.4683 14.1828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 -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 -0.01 0.01 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 -0.01 -0.01 -0.00 0.00 0.00 0.00 9 8 -0.00 0.00 0.00 -0.06 0.01 0.00 0.00 -0.00 -0.00 10 1 0.03 -0.00 -0.00 0.97 -0.08 -0.03 -0.04 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.06 0.03 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.03 0.04 -0.02 0.01 -0.01 0.01 20 1 -0.00 -0.00 0.00 -0.05 -0.08 0.04 0.07 0.11 -0.06 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.02 -0.02 25 1 -0.00 0.00 -0.00 -0.03 0.05 -0.03 -0.45 0.69 -0.38 26 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.18 -0.29 0.17 27 1 0.00 -0.00 -0.00 0.03 -0.07 -0.01 0.01 -0.01 -0.00 28 1 0.00 0.00 0.00 0.07 -0.12 -0.02 -0.01 0.02 0.00 29 1 0.00 0.01 0.00 0.03 0.05 0.01 -0.00 -0.01 -0.00 30 1 -0.03 0.00 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.22 0.93 0.13 0.01 -0.03 -0.00 0.00 -0.00 -0.00 32 1 0.06 0.09 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.07 0.04 0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 3178.8139 3183.4053 3200.7492 Red. masses -- 1.0882 1.0868 1.0928 Frc consts -- 6.4787 6.4889 6.5964 IR Inten -- 10.5381 24.0646 12.2604 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 0.01 0.03 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.04 -0.07 -0.01 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 10 1 0.12 -0.01 -0.00 0.16 -0.01 -0.00 -0.04 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.06 0.03 15 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.04 -0.06 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 19 1 0.15 -0.23 0.12 0.00 -0.00 0.00 -0.05 0.08 -0.04 20 1 0.45 0.73 -0.36 0.01 0.02 -0.01 -0.01 -0.01 0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.01 0.02 0.01 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 0.01 -0.01 25 1 0.05 -0.08 0.05 0.01 -0.01 0.01 -0.19 0.29 -0.16 26 1 0.05 0.07 -0.04 0.00 0.01 -0.00 0.44 0.69 -0.40 27 1 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 28 1 0.02 -0.04 -0.01 -0.47 0.76 0.11 0.00 -0.00 -0.00 29 1 0.01 0.02 0.00 -0.19 -0.33 -0.04 -0.01 -0.02 -0.00 30 1 -0.01 -0.00 0.00 0.06 0.00 -0.00 0.01 0.00 -0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3205.4126 3207.6455 3226.3089 Red. masses -- 1.0921 1.0934 1.0922 Frc consts -- 6.6110 6.6284 6.6985 IR Inten -- 22.1889 7.2769 11.7502 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 0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.00 0.00 5 6 -0.04 -0.06 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.00 6 6 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 -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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.04 -0.06 0.03 -0.00 0.00 -0.00 19 1 -0.01 0.02 -0.01 -0.48 0.72 -0.37 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 0.15 0.23 -0.11 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.01 0.01 -0.00 0.03 -0.05 0.03 -0.00 0.00 -0.00 26 1 0.01 0.02 -0.01 -0.04 -0.06 0.03 -0.00 -0.00 0.00 27 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 -0.20 0.32 0.05 0.01 -0.01 -0.00 -0.05 0.07 0.01 29 1 0.42 0.73 0.09 -0.01 -0.01 -0.00 0.18 0.31 0.04 30 1 -0.36 -0.01 0.00 0.01 0.00 -0.00 0.93 0.02 -0.01 31 1 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 32 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 33 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 ------------------- - 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1337.571005 11462.008654 12604.603962 X 1.000000 -0.000457 -0.000133 Y 0.000455 0.999959 -0.009033 Z 0.000137 0.009033 0.999959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06475 0.00756 0.00687 Rotational constants (GHZ): 1.34927 0.15745 0.14318 Zero-point vibrational energy 705053.9 (Joules/Mol) 168.51192 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.99 47.11 60.58 85.78 115.53 (Kelvin) 176.86 223.37 253.45 297.89 330.56 359.40 420.36 442.26 485.34 502.65 531.14 560.95 611.16 698.69 706.71 748.41 760.40 801.77 844.68 848.29 897.93 946.87 1037.63 1047.04 1058.68 1113.55 1136.97 1170.55 1205.60 1222.31 1231.02 1266.41 1274.88 1349.72 1372.28 1391.51 1441.37 1449.90 1467.39 1491.29 1546.87 1606.84 1641.17 1654.32 1705.71 1729.94 1740.52 1764.24 1777.90 1787.76 1837.00 1872.97 1915.59 1926.25 1941.69 2001.04 2034.84 2076.74 2100.65 2126.26 2156.29 2181.87 2182.67 2188.30 2191.76 2208.15 2219.83 2242.97 2333.78 2353.55 2384.89 2418.87 2426.45 4343.79 4373.29 4406.43 4425.56 4452.33 4494.59 4543.22 4562.41 4571.55 4573.60 4580.21 4605.16 4611.87 4615.09 4641.94 Zero-point correction= 0.268541 (Hartree/Particle) Thermal correction to Energy= 0.284705 Thermal correction to Enthalpy= 0.285649 Thermal correction to Gibbs Free Energy= 0.222920 Sum of electronic and zero-point Energies= -785.549585 Sum of electronic and thermal Energies= -785.533421 Sum of electronic and thermal Enthalpies= -785.532476 Sum of electronic and thermal Free Energies= -785.595206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.655 61.951 132.025 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.624 Vibrational 176.878 55.990 56.060 Vibration 1 0.593 1.985 6.424 Vibration 2 0.594 1.983 5.656 Vibration 3 0.595 1.980 5.157 Vibration 4 0.597 1.974 4.470 Vibration 5 0.600 1.963 3.884 Vibration 6 0.610 1.930 3.054 Vibration 7 0.620 1.897 2.607 Vibration 8 0.628 1.872 2.369 Vibration 9 0.641 1.830 2.070 Vibration 10 0.652 1.796 1.881 Vibration 11 0.663 1.763 1.732 Vibration 12 0.688 1.688 1.461 Vibration 13 0.697 1.660 1.376 Vibration 14 0.718 1.601 1.225 Vibration 15 0.727 1.577 1.169 Vibration 16 0.741 1.536 1.083 Vibration 17 0.758 1.492 1.001 Vibration 18 0.787 1.416 0.876 Vibration 19 0.842 1.282 0.695 Vibration 20 0.847 1.270 0.681 Vibration 21 0.875 1.205 0.610 Vibration 22 0.883 1.187 0.591 Vibration 23 0.913 1.124 0.529 Vibration 24 0.944 1.059 0.472 Vibration 25 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.291035-102 -102.536055 -236.097991 Total V=0 0.963938D+21 20.984049 48.317559 Vib (Bot) 0.397438-117 -117.400731 -270.325173 Vib (Bot) 1 0.931621D+01 0.969239 2.231756 Vib (Bot) 2 0.632211D+01 0.800862 1.844053 Vib (Bot) 3 0.491296D+01 0.691343 1.591877 Vib (Bot) 4 0.346371D+01 0.539542 1.242341 Vib (Bot) 5 0.256474D+01 0.409043 0.941856 Vib (Bot) 6 0.166131D+01 0.220451 0.507607 Vib (Bot) 7 0.130404D+01 0.115290 0.265466 Vib (Bot) 8 0.114167D+01 0.057542 0.132496 Vib (Bot) 9 0.960418D+00 -0.017540 -0.040387 Vib (Bot) 10 0.857373D+00 -0.066830 -0.153882 Vib (Bot) 11 0.781391D+00 -0.107132 -0.246680 Vib (Bot) 12 0.653756D+00 -0.184584 -0.425021 Vib (Bot) 13 0.616091D+00 -0.210355 -0.484360 Vib (Bot) 14 0.551379D+00 -0.258550 -0.595333 Vib (Bot) 15 0.528327D+00 -0.277097 -0.638039 Vib (Bot) 16 0.493451D+00 -0.306756 -0.706331 Vib (Bot) 17 0.460514D+00 -0.336757 -0.775413 Vib (Bot) 18 0.411849D+00 -0.385262 -0.887098 Vib (Bot) 19 0.342740D+00 -0.465035 -1.070782 Vib (Bot) 20 0.337211D+00 -0.472098 -1.087046 Vib (Bot) 21 0.310263D+00 -0.508271 -1.170336 Vib (Bot) 22 0.303027D+00 -0.518518 -1.193933 Vib (Bot) 23 0.279650D+00 -0.553385 -1.274215 Vib (Bot) 24 0.257716D+00 -0.588858 -1.355896 Vib (Bot) 25 0.255967D+00 -0.591815 -1.362706 Vib (V=0) 0.131635D+07 6.119373 14.090376 Vib (V=0) 1 0.982962D+01 0.992537 2.285400 Vib (V=0) 2 0.684185D+01 0.835174 1.923058 Vib (V=0) 3 0.543834D+01 0.735466 1.693473 Vib (V=0) 4 0.399962D+01 0.602018 1.386198 Vib (V=0) 5 0.311302D+01 0.493182 1.135594 Vib (V=0) 6 0.223492D+01 0.349262 0.804206 Vib (V=0) 7 0.189661D+01 0.277978 0.640067 Vib (V=0) 8 0.174636D+01 0.242135 0.557536 Vib (V=0) 9 0.158278D+01 0.199419 0.459180 Vib (V=0) 10 0.149252D+01 0.173919 0.400464 Vib (V=0) 11 0.142767D+01 0.154628 0.356044 Vib (V=0) 12 0.132304D+01 0.121573 0.279933 Vib (V=0) 13 0.129345D+01 0.111751 0.257316 Vib (V=0) 14 0.124432D+01 0.094934 0.218593 Vib (V=0) 15 0.122741D+01 0.088991 0.204909 Vib (V=0) 16 0.120249D+01 0.080082 0.184396 Vib (V=0) 17 0.117976D+01 0.071793 0.165311 Vib (V=0) 18 0.114778D+01 0.059859 0.137830 Vib (V=0) 19 0.110619D+01 0.043831 0.100925 Vib (V=0) 20 0.110308D+01 0.042609 0.098111 Vib (V=0) 21 0.108844D+01 0.036805 0.084746 Vib (V=0) 22 0.108466D+01 0.035293 0.081265 Vib (V=0) 23 0.107289D+01 0.030556 0.070357 Vib (V=0) 24 0.106251D+01 0.026333 0.060634 Vib (V=0) 25 0.106171D+01 0.026006 0.059882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167777 18.807003 Rotational 0.497621D+07 6.696899 15.420180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000047 0.000000577 -0.000000053 2 8 -0.000000081 -0.000000508 0.000000233 3 6 0.000000749 0.000000008 -0.000000563 4 6 -0.000000261 -0.000000174 0.000000007 5 6 -0.000000013 -0.000000097 -0.000000150 6 6 -0.000000365 -0.000000275 -0.000000057 7 6 0.000001049 -0.000000060 0.000001395 8 6 -0.000002320 0.000001362 0.000000135 9 8 0.000000961 -0.000000076 -0.000003554 10 1 -0.000000595 0.000000046 0.000003841 11 6 0.000001135 -0.000000786 -0.000002433 12 7 -0.000000731 0.000000492 0.000000848 13 6 0.000004807 0.000001566 -0.000000034 14 6 -0.000002418 -0.000001179 -0.000005003 15 6 -0.000003814 -0.000001930 0.000004735 16 6 0.000006640 0.000003273 0.000000548 17 6 -0.000002852 -0.000001424 -0.000004859 18 6 -0.000002850 -0.000001176 0.000004666 19 1 0.000000456 0.000000466 -0.000000668 20 1 0.000000589 0.000000528 0.000000710 21 6 -0.000001484 -0.000000584 -0.000000045 22 1 0.000000495 0.000000068 -0.000000544 23 1 0.000000566 -0.000000137 -0.000000001 24 1 0.000000408 -0.000000205 0.000000707 25 1 0.000000618 0.000000114 -0.000000313 26 1 0.000000310 -0.000000076 0.000000837 27 1 -0.000000317 -0.000000281 -0.000000031 28 1 -0.000000141 -0.000000119 -0.000000196 29 1 -0.000000123 0.000000025 -0.000000142 30 1 -0.000000092 0.000000010 -0.000000139 31 1 -0.000000085 0.000000306 0.000000073 32 1 0.000000070 0.000000098 0.000000175 33 1 -0.000000263 0.000000149 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006640 RMS 0.000001672 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003973 RMS 0.000000817 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 --- 0.00003 0.00394 0.00850 0.01122 0.01348 Eigenvalues --- 0.01435 0.01554 0.01597 0.01730 0.01815 Eigenvalues --- 0.01876 0.01938 0.02066 0.02268 0.02289 Eigenvalues --- 0.02392 0.02410 0.02485 0.02638 0.02683 Eigenvalues --- 0.02816 0.02841 0.03037 0.03578 0.04455 Eigenvalues --- 0.05962 0.06129 0.07526 0.09060 0.09152 Eigenvalues --- 0.11296 0.11314 0.11691 0.12069 0.12176 Eigenvalues --- 0.12497 0.12521 0.13008 0.13535 0.13686 Eigenvalues --- 0.14313 0.14948 0.17881 0.18076 0.18513 Eigenvalues --- 0.18762 0.19063 0.19078 0.19282 0.19432 Eigenvalues --- 0.19721 0.20614 0.21176 0.21639 0.22084 Eigenvalues --- 0.24515 0.27019 0.27830 0.30091 0.30789 Eigenvalues --- 0.31540 0.32572 0.32776 0.33166 0.33250 Eigenvalues --- 0.33634 0.33938 0.34654 0.34882 0.35227 Eigenvalues --- 0.35598 0.35899 0.35927 0.36188 0.36280 Eigenvalues --- 0.36520 0.36791 0.38110 0.38773 0.39350 Eigenvalues --- 0.41496 0.41939 0.43865 0.45040 0.45832 Eigenvalues --- 0.46369 0.47546 0.50450 0.51444 0.54498 Eigenvalues --- 0.57332 0.67487 0.80095 Angle between quadratic step and forces= 87.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015044 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67655 0.00000 0.00000 0.00000 0.00000 2.67655 R2 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R3 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 R4 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R5 2.57454 -0.00000 0.00000 0.00000 0.00000 2.57454 R6 2.62901 -0.00000 0.00000 -0.00000 -0.00000 2.62901 R7 2.68307 0.00000 0.00000 0.00000 0.00000 2.68307 R8 2.65915 -0.00000 0.00000 -0.00000 -0.00000 2.65915 R9 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R10 2.60842 -0.00000 0.00000 -0.00000 -0.00000 2.60842 R11 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 R12 2.67181 0.00000 0.00000 -0.00000 -0.00000 2.67181 R13 2.05456 -0.00000 0.00000 -0.00000 -0.00000 2.05456 R14 2.67593 0.00000 0.00000 0.00000 0.00000 2.67593 R15 2.74081 -0.00000 0.00000 -0.00000 -0.00000 2.74080 R16 2.53138 -0.00000 0.00000 -0.00000 -0.00000 2.53137 R17 1.88729 0.00000 0.00000 0.00001 0.00001 1.88730 R18 2.44278 0.00000 0.00000 0.00000 0.00000 2.44278 R19 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 R20 2.66048 0.00000 0.00000 -0.00000 -0.00000 2.66048 R21 2.65314 -0.00000 0.00000 -0.00001 -0.00001 2.65313 R22 2.65329 0.00000 0.00000 0.00001 0.00001 2.65330 R23 2.63373 0.00000 0.00000 0.00001 0.00001 2.63374 R24 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R25 2.64613 -0.00000 0.00000 -0.00001 -0.00001 2.64612 R26 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R27 2.65161 0.00000 0.00000 0.00001 0.00001 2.65162 R28 2.85454 0.00000 0.00000 -0.00000 -0.00000 2.85454 R29 2.62741 -0.00000 0.00000 -0.00001 -0.00001 2.62740 R30 2.05577 -0.00000 0.00000 -0.00000 -0.00000 2.05577 R31 2.05250 -0.00000 0.00000 -0.00000 -0.00000 2.05250 R32 2.07120 -0.00000 0.00000 -0.00001 -0.00001 2.07120 R33 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 R34 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A1 1.84743 0.00000 0.00000 0.00000 0.00000 1.84743 A2 1.94876 -0.00000 0.00000 -0.00000 -0.00000 1.94876 A3 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A4 1.90715 0.00000 0.00000 0.00000 0.00000 1.90715 A5 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A6 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A7 2.05788 -0.00000 0.00000 -0.00000 -0.00000 2.05788 A8 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 A9 2.00545 -0.00000 0.00000 -0.00000 -0.00000 2.00545 A10 2.08953 0.00000 0.00000 0.00000 0.00000 2.08953 A11 2.10946 -0.00000 0.00000 0.00000 0.00000 2.10946 A12 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A13 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A14 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A15 2.08440 -0.00000 0.00000 -0.00000 -0.00000 2.08440 A16 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A17 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A18 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A19 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A20 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A21 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A22 2.10895 0.00000 0.00000 -0.00000 -0.00000 2.10895 A23 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A24 2.05885 -0.00000 0.00000 0.00000 0.00000 2.05885 A25 2.14348 0.00000 0.00000 0.00000 0.00000 2.14348 A26 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A27 2.14221 0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.02861 0.00000 0.00000 0.00000 0.00000 2.02861 A29 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11228 A30 2.11654 0.00000 0.00000 0.00001 0.00001 2.11655 A31 2.15596 0.00000 0.00000 0.00001 0.00001 2.15597 A32 2.05784 -0.00000 0.00000 -0.00001 -0.00001 2.05784 A33 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A34 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A35 2.09296 0.00000 0.00000 0.00001 0.00001 2.09297 A36 2.08951 -0.00000 0.00000 -0.00001 -0.00001 2.08950 A37 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A38 2.07953 -0.00000 0.00000 -0.00001 -0.00001 2.07952 A39 2.08334 0.00000 0.00000 0.00001 0.00001 2.08334 A40 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 A41 2.11710 0.00000 0.00000 0.00001 0.00001 2.11711 A42 2.11073 -0.00000 0.00000 -0.00001 -0.00001 2.11072 A43 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A44 2.08443 -0.00000 0.00000 -0.00001 -0.00001 2.08442 A45 2.08146 0.00000 0.00000 0.00001 0.00001 2.08147 A46 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A47 2.07114 -0.00000 0.00000 -0.00001 -0.00001 2.07113 A48 2.10766 0.00000 0.00000 0.00001 0.00001 2.10767 A49 1.94656 -0.00000 0.00000 -0.00001 -0.00001 1.94656 A50 1.94295 -0.00000 0.00000 -0.00000 -0.00000 1.94295 A51 1.94541 0.00000 0.00000 0.00001 0.00001 1.94542 A52 1.86788 0.00000 0.00000 0.00001 0.00001 1.86789 A53 1.88339 -0.00000 0.00000 0.00001 0.00001 1.88339 A54 1.87391 -0.00000 0.00000 -0.00001 -0.00001 1.87390 D1 -3.14023 0.00000 0.00000 0.00005 0.00005 -3.14018 D2 -1.06665 0.00000 0.00000 0.00005 0.00005 -1.06660 D3 1.06938 0.00000 0.00000 0.00005 0.00005 1.06943 D4 -0.00245 -0.00000 0.00000 -0.00006 -0.00006 -0.00252 D5 3.13916 -0.00000 0.00000 -0.00006 -0.00006 3.13910 D6 -3.14078 0.00000 0.00000 0.00001 0.00001 -3.14078 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D8 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D9 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D10 -3.14075 -0.00000 0.00000 -0.00002 -0.00002 -3.14076 D11 0.00256 0.00000 0.00000 -0.00000 -0.00000 0.00255 D12 0.00086 -0.00000 0.00000 -0.00001 -0.00001 0.00085 D13 -3.13902 0.00000 0.00000 -0.00000 -0.00000 -3.13902 D14 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 D15 3.14089 0.00000 0.00000 0.00001 0.00001 3.14089 D16 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D17 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D18 -0.00153 -0.00000 0.00000 -0.00001 -0.00001 -0.00154 D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D20 3.14031 -0.00000 0.00000 -0.00001 -0.00001 3.14030 D21 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D22 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00317 D23 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D24 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D25 0.00020 -0.00000 0.00000 -0.00001 -0.00001 0.00019 D26 -0.00282 0.00000 0.00000 0.00001 0.00001 -0.00280 D27 3.13698 -0.00000 0.00000 0.00000 0.00000 3.13698 D28 3.14027 0.00000 0.00000 0.00002 0.00002 3.14029 D29 -0.00312 -0.00000 0.00000 0.00001 0.00001 -0.00311 D30 -3.13361 -0.00000 0.00000 -0.00002 -0.00002 -3.13363 D31 -0.00603 -0.00000 0.00000 -0.00002 -0.00002 -0.00605 D32 0.00650 -0.00000 0.00000 -0.00003 -0.00003 0.00647 D33 3.13408 -0.00000 0.00000 -0.00002 -0.00002 3.13405 D34 3.13466 -0.00000 0.00000 -0.00000 -0.00000 3.13466 D35 -0.00516 0.00000 0.00000 0.00001 0.00001 -0.00515 D36 -3.09572 0.00000 0.00000 -0.00000 -0.00000 -3.09572 D37 0.06054 -0.00000 0.00000 -0.00000 -0.00000 0.06054 D38 0.59841 0.00000 0.00000 -0.00000 -0.00000 0.59840 D39 -2.58381 -0.00000 0.00000 -0.00002 -0.00002 -2.58383 D40 3.12865 -0.00000 0.00000 -0.00001 -0.00001 3.12865 D41 0.02929 -0.00000 0.00000 -0.00001 -0.00001 0.02928 D42 0.02792 0.00000 0.00000 0.00001 0.00001 0.02793 D43 -3.07144 0.00000 0.00000 0.00001 0.00001 -3.07143 D44 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.14000 D45 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D46 -0.03696 -0.00000 0.00000 -0.00001 -0.00001 -0.03696 D47 3.11683 -0.00000 0.00000 -0.00001 -0.00001 3.11681 D48 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D49 -3.12819 -0.00000 0.00000 0.00000 0.00000 -3.12819 D50 3.09809 0.00000 0.00000 0.00000 0.00000 3.09809 D51 -0.02874 0.00000 0.00000 0.00000 0.00000 -0.02874 D52 -0.01632 -0.00000 0.00000 -0.00001 -0.00001 -0.01633 D53 3.12331 -0.00000 0.00000 -0.00003 -0.00003 3.12328 D54 3.11047 -0.00000 0.00000 -0.00001 -0.00001 3.11046 D55 -0.03307 -0.00000 0.00000 -0.00003 -0.00003 -0.03311 D56 0.00721 0.00000 0.00000 0.00001 0.00001 0.00723 D57 -3.12458 0.00000 0.00000 0.00001 0.00001 -3.12457 D58 -3.13243 0.00000 0.00000 0.00003 0.00003 -3.13240 D59 0.01896 0.00000 0.00000 0.00004 0.00004 0.01900 D60 2.40693 0.00000 0.00000 0.00060 0.00060 2.40753 D61 -1.79129 0.00000 0.00000 0.00060 0.00060 -1.79069 D62 0.30055 -0.00000 0.00000 0.00059 0.00059 0.30114 D63 -0.73668 0.00000 0.00000 0.00057 0.00057 -0.73611 D64 1.34828 0.00000 0.00000 0.00058 0.00058 1.34886 D65 -2.84306 -0.00000 0.00000 0.00056 0.00056 -2.84250 D66 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D67 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D68 -3.13174 -0.00000 0.00000 -0.00001 -0.00001 -3.13174 D69 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.279916D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3624 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4198 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4072 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3803 -DE/DX = 0.0 ! ! R11 R(5,29) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4139 -DE/DX = 0.0 ! ! R13 R(6,28) 1.0872 -DE/DX = 0.0 ! ! R14 R(7,8) 1.416 -DE/DX = 0.0 ! ! R15 R(7,11) 1.4504 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3395 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9987 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2927 -DE/DX = 0.0 ! ! R19 R(11,27) 1.098 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4079 -DE/DX = 0.0 ! ! R21 R(13,14) 1.404 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4041 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R24 R(14,26) 1.0864 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4003 -DE/DX = 0.0 ! ! R26 R(15,25) 1.0878 -DE/DX = 0.0 ! ! R27 R(16,17) 1.4032 -DE/DX = 0.0 ! ! R28 R(16,21) 1.5106 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3904 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0879 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0861 -DE/DX = 0.0 ! ! R32 R(21,22) 1.096 -DE/DX = 0.0 ! ! R33 R(21,23) 1.0983 -DE/DX = 0.0 ! ! R34 R(21,24) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,31) 105.8497 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.6557 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.6637 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.2714 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.2675 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.0513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9079 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.3747 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.9041 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7212 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.8631 -DE/DX = 0.0 ! ! A12 A(3,4,30) 119.9532 -DE/DX = 0.0 ! ! A13 A(5,4,30) 119.1837 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9536 -DE/DX = 0.0 ! ! A15 A(4,5,29) 119.4274 -DE/DX = 0.0 ! ! A16 A(6,5,29) 120.6191 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.5258 -DE/DX = 0.0 ! ! A18 A(5,6,28) 120.6692 -DE/DX = 0.0 ! ! A19 A(7,6,28) 118.805 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7117 -DE/DX = 0.0 ! ! A21 A(6,7,11) 119.4543 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.834 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.2244 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.9634 -DE/DX = 0.0 ! ! A25 A(7,8,9) 122.8121 -DE/DX = 0.0 ! ! A26 A(8,9,10) 106.763 -DE/DX = 0.0 ! ! A27 A(7,11,12) 122.7395 -DE/DX = 0.0 ! ! A28 A(7,11,27) 116.2306 -DE/DX = 0.0 ! ! A29 A(12,11,27) 121.025 -DE/DX = 0.0 ! ! A30 A(11,12,13) 121.2689 -DE/DX = 0.0 ! ! A31 A(12,13,14) 123.5275 -DE/DX = 0.0 ! ! A32 A(12,13,18) 117.9057 -DE/DX = 0.0 ! ! A33 A(14,13,18) 118.5271 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3182 -DE/DX = 0.0 ! ! A35 A(13,14,26) 119.9177 -DE/DX = 0.0 ! ! A36 A(15,14,26) 119.7201 -DE/DX = 0.0 ! ! A37 A(14,15,16) 121.4802 -DE/DX = 0.0 ! ! A38 A(14,15,25) 119.1482 -DE/DX = 0.0 ! ! A39 A(16,15,25) 119.3663 -DE/DX = 0.0 ! ! A40 A(15,16,17) 117.763 -DE/DX = 0.0 ! ! A41 A(15,16,21) 121.3012 -DE/DX = 0.0 ! ! A42 A(17,16,21) 120.9357 -DE/DX = 0.0 ! ! A43 A(16,17,18) 121.3097 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.4292 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.2588 -DE/DX = 0.0 ! ! A46 A(13,18,17) 120.5688 -DE/DX = 0.0 ! ! A47 A(13,18,19) 118.6675 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.76 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.5298 -DE/DX = 0.0 ! ! A50 A(16,21,23) 111.3229 -DE/DX = 0.0 ! ! A51 A(16,21,24) 111.464 -DE/DX = 0.0 ! ! A52 A(22,21,23) 107.0216 -DE/DX = 0.0 ! ! A53 A(22,21,24) 107.91 -DE/DX = 0.0 ! ! A54 A(23,21,24) 107.3674 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) -179.9218 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.1143 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 61.271 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.1406 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.8605 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9536 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) -0.0108 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0452 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 179.988 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9515 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.1464 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0495 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.8525 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0268 -DE/DX = 0.0 ! ! D15 D(3,4,5,29) 179.9595 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) -179.9701 -DE/DX = 0.0 ! ! D17 D(30,4,5,29) 0.0162 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0876 -DE/DX = 0.0 ! ! D19 D(4,5,6,28) -179.9996 -DE/DX = 0.0 ! ! D20 D(29,5,6,7) 179.9263 -DE/DX = 0.0 ! ! D21 D(29,5,6,28) 0.0142 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.182 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.9024 -DE/DX = 0.0 ! ! D24 D(28,6,7,8) -179.9043 -DE/DX = 0.0 ! ! D25 D(28,6,7,11) 0.0113 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1614 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.7357 -DE/DX = 0.0 ! ! D28 D(11,7,8,3) 179.9242 -DE/DX = 0.0 ! ! D29 D(11,7,8,9) -0.1787 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) -179.5424 -DE/DX = 0.0 ! ! D31 D(6,7,11,27) -0.3454 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) 0.3723 -DE/DX = 0.0 ! ! D33 D(8,7,11,27) 179.5693 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 179.6027 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -0.2956 -DE/DX = 0.0 ! ! D36 D(7,11,12,13) -177.3716 -DE/DX = 0.0 ! ! D37 D(27,11,12,13) 3.4689 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 34.2862 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) -148.0415 -DE/DX = 0.0 ! ! D40 D(12,13,14,15) 179.2586 -DE/DX = 0.0 ! ! D41 D(12,13,14,26) 1.678 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 1.6 -DE/DX = 0.0 ! ! D43 D(18,13,14,26) -175.9806 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) -179.9089 -DE/DX = 0.0 ! ! D45 D(12,13,18,19) 0.7897 -DE/DX = 0.0 ! ! D46 D(14,13,18,17) -2.1175 -DE/DX = 0.0 ! ! D47 D(14,13,18,19) 178.5811 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) -0.0778 -DE/DX = 0.0 ! ! D49 D(13,14,15,25) -179.232 -DE/DX = 0.0 ! ! D50 D(26,14,15,16) 177.5076 -DE/DX = 0.0 ! ! D51 D(26,14,15,25) -1.6466 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) -0.9353 -DE/DX = 0.0 ! ! D53 D(14,15,16,21) 178.9527 -DE/DX = 0.0 ! ! D54 D(25,15,16,17) 178.2171 -DE/DX = 0.0 ! ! D55 D(25,15,16,21) -1.8949 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) 0.4134 -DE/DX = 0.0 ! ! D57 D(15,16,17,20) -179.0252 -DE/DX = 0.0 ! ! D58 D(21,16,17,18) -179.475 -DE/DX = 0.0 ! ! D59 D(21,16,17,20) 1.0864 -DE/DX = 0.0 ! ! D60 D(15,16,21,22) 137.9069 -DE/DX = 0.0 ! ! D61 D(15,16,21,23) -102.6336 -DE/DX = 0.0 ! ! D62 D(15,16,21,24) 17.2202 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) -42.2087 -DE/DX = 0.0 ! ! D64 D(17,16,21,23) 77.2508 -DE/DX = 0.0 ! ! D65 D(17,16,21,24) -162.8953 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 1.1253 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -179.5881 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.4352 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.1486 -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 0.763793D+00 0.194137D+01 0.647570D+01 x 0.754206D+00 0.191700D+01 0.639442D+01 y -0.103641D+00 -0.263430D+00 -0.878709D+00 z 0.617331D-01 0.156910D+00 0.523395D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.197279D+03 0.292338D+02 0.325270D+02 aniso 0.230257D+03 0.341206D+02 0.379643D+02 xx 0.172837D+03 0.256118D+02 0.284970D+02 yx 0.823214D+01 0.121988D+01 0.135730D+01 yy 0.802465D+02 0.118913D+02 0.132309D+02 zx -0.212018D+02 -0.314178D+01 -0.349570D+01 zy -0.922170D+00 -0.136651D+00 -0.152045D+00 zz 0.338755D+03 0.501983D+02 0.558531D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15531714 0.49295895 0.10301528 8 -2.50245537 0.77539872 0.24589697 6 -3.57804204 0.89160083 2.58209975 6 -2.28005523 0.75033609 4.86397825 6 -3.57644959 0.88863598 7.18158792 6 -6.16960318 1.16913820 7.20863219 6 -7.54188250 1.32304563 4.92133387 6 -6.24546871 1.18090565 2.58473204 8 -7.42827706 1.30388002 0.35007276 1 -9.26969201 1.49186488 0.71848669 6 -10.26521548 1.62159679 5.00100669 7 -11.63872270 1.75872457 2.98560901 6 -14.26604474 2.15209242 3.12913761 6 -15.42475026 3.64468412 4.99158659 6 -18.03804470 3.97209518 4.99730544 6 -19.57654808 2.83970830 3.16626676 6 -18.39651797 1.38528879 1.28924131 6 -15.78952388 1.06064416 1.25092204 1 -14.89251183 -0.05847474 -0.21730245 1 -19.54004641 0.50714699 -0.17615721 6 -22.41238559 3.16359692 3.20551506 1 -23.16696064 3.48631736 1.30384546 1 -23.35483998 1.47272565 3.95427491 1 -22.97548636 4.76135993 4.39303580 1 -18.89569907 5.15536546 6.44296303 1 -14.27499494 4.61008857 6.39182962 1 -11.12416179 1.70169969 6.88800638 1 -7.19340271 1.27841261 8.98658909 1 -2.51961779 0.77240832 8.93623377 1 -0.24322603 0.52904880 4.87026435 1 0.60947712 0.44576172 -1.90841453 1 1.14419248 2.08781450 0.99157077 1 0.78700260 -1.27503893 0.98969860 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.763793D+00 0.194137D+01 0.647570D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.763793D+00 0.194137D+01 0.647570D+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 0.197279D+03 0.292338D+02 0.325270D+02 aniso 0.230257D+03 0.341206D+02 0.379643D+02 xx 0.337716D+03 0.500443D+02 0.556818D+02 yx -0.294024D+02 -0.435699D+01 -0.484780D+01 yy 0.874763D+02 0.129627D+02 0.144229D+02 zx 0.958652D+01 0.142058D+01 0.158060D+01 zy 0.189119D+02 0.280245D+01 0.311814D+01 zz 0.166646D+03 0.246944D+02 0.274762D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\26-Jan- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C15H15O2N E-imine o-vanilin p-toluidine conformer 1 C1\\0,1\C, 0.0942114894,0.259210715,-0.0413553819\O,0.049767175,0.2215096541,1.37 38164942\C,1.2224390739,0.0436398762,2.0441128923\C,2.4727505849,-0.10 85419074,1.4533222759\C,3.6257219778,-0.2880676477,2.2397899954\C,3.52 39677356,-0.3142196026,3.6161026619\C,2.2678063014,-0.1599461532,4.246 3897475\C,1.1046599167,0.0189471363,3.4588238306\O,-0.116213214,0.1657 803143,3.9901358716\H,-0.0067300435,0.1163077484,4.9815958099\C,2.1879 949942,-0.1890288219,5.6942727088\N,1.0727468766,-0.0630880982,6.33562 58468\C,1.0374946147,-0.0411373844,7.7428792283\C,2.0486033337,0.52550 42529,8.5351782154\C,1.937740125,0.5239625069,9.9244714147\C,0.8269986 956,-0.0345125654,10.568767513\C,-0.1881182596,-0.5788528542,9.7674432 163\C,-0.0944347031,-0.5739445395,8.3802464795\H,-0.888598445,-0.99179 49843,7.7683702228\H,-1.0706668258,-1.0054230622,10.2392458118\C,0.721 9002584,-0.0548934831,12.0755284609\H,-0.2896939997,0.2000225478,12.41 16585153\H,0.9534234171,-1.0500133416,12.4786046223\H,1.4180782242,0.6 539910526,12.5352878721\H,2.7263584953,0.9793844688,10.519423137\H,2.9 031529457,1.0025522333,8.0636010814\H,3.1347930269,-0.3392085854,6.229 5621227\H,4.4071637942,-0.4522102845,4.2349645829\H,4.5896900015,-0.40 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ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 34 minutes 46.1 seconds. Elapsed time: 0 days 0 hours 34 minutes 53.3 seconds. File lengths (MBytes): RWF= 353 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 26 12:46:35 2024.