Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33158/Gau-1449419.inp" -scrdir="/scratch/webmo-1704971/33158/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1449420. 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 14-Mar-2023 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- C17H19O3N --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 O 10 B16 11 A15 12 D14 0 C 17 B17 10 A16 11 D15 0 H 18 B18 17 A17 10 D16 0 H 18 B19 17 A18 10 D17 0 H 18 B20 17 A19 10 D18 0 O 9 B21 10 A20 11 D19 0 H 22 B22 9 A21 10 D20 0 H 7 B23 8 A22 9 D21 0 H 7 B24 8 A23 9 D22 0 C 6 B25 7 A24 8 D23 0 O 26 B26 6 A25 7 D24 0 C 26 B27 6 A26 7 D25 0 H 28 B28 26 A27 6 D26 0 H 28 B29 26 A28 6 D27 0 H 28 B30 26 A29 6 D28 0 C 5 B31 6 A30 7 D29 0 C 2 B32 3 A31 4 D30 0 H 33 B33 2 A32 3 D31 0 H 32 B34 33 A33 2 D32 0 H 4 B35 5 A34 6 D33 0 H 3 B36 4 A35 5 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.51059 B2 1.34489 B3 1.3422 B4 1.34178 B5 1.42207 B6 1.45628 B7 1.51737 B8 1.34917 B9 1.35249 B10 1.34757 B11 1.33976 B12 1.34357 B13 1.10323 B14 1.10446 B15 1.1016 B16 1.37654 B17 1.41395 B18 1.11528 B19 1.11566 B20 1.11596 B21 1.36241 B22 0.97077 B23 1.11498 B24 1.11472 B25 1.38937 B26 1.20897 B27 1.52271 B28 1.11258 B29 1.11383 B30 1.11426 B31 1.34283 B32 1.34482 B33 1.10294 B34 1.10327 B35 1.1021 B36 1.10334 B37 1.11355 B38 1.11399 B39 1.11375 A1 120.14419 A2 121.01684 A3 120.03105 A4 120.54044 A5 119.4058 A6 114.04738 A7 120.69573 A8 121.04121 A9 117.73534 A10 121.8313 A11 119.57627 A12 120.65604 A13 120.09146 A14 121.39757 A15 124.28137 A16 119.12718 A17 107.78033 A18 110.5015 A19 110.19555 A20 118.85962 A21 108.44308 A22 107.96346 A23 111.54822 A24 121.1279 A25 122.83649 A26 119.18764 A27 111.38542 A28 110.6086 A29 110.71422 A30 119.97413 A31 118.43615 A32 120.15296 A33 119.63726 A34 120.51298 A35 119.35037 A36 112.67221 A37 110.50462 A38 110.28499 D1 -179.99426 D2 0.33588 D3 -179.67076 D4 74.35004 D5 -146.71852 D6 65.21339 D7 -179.39887 D8 0.82865 D9 -1.3444 D10 0.23925 D11 -179.96562 D12 -179.27733 D13 179.02356 D14 -179.64758 D15 8.30995 D16 177.21182 D17 -65.20135 D18 59.1309 D19 -179.11298 D20 0.54397 D21 -57.49688 D22 -173.08797 D23 42.51724 D24 3.21962 D25 -175.43489 D26 -69.93459 D27 52.19361 D28 171.04191 D29 -104.03993 D30 0.49992 D31 179.43458 D32 179.28348 D33 0.79438 D34 -179.64201 D35 -177.13447 D36 -57.10612 D37 62.80307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 estimate D2E/DX2 ! ! R2 R(1,38) 1.1136 estimate D2E/DX2 ! ! R3 R(1,39) 1.114 estimate D2E/DX2 ! ! R4 R(1,40) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3449 estimate D2E/DX2 ! ! R6 R(2,33) 1.3448 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,37) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.3418 estimate D2E/DX2 ! ! R10 R(4,36) 1.1021 estimate D2E/DX2 ! ! R11 R(5,6) 1.4221 estimate D2E/DX2 ! ! R12 R(5,32) 1.3428 estimate D2E/DX2 ! ! R13 R(6,7) 1.4563 estimate D2E/DX2 ! ! R14 R(6,26) 1.3894 estimate D2E/DX2 ! ! R15 R(7,8) 1.5174 estimate D2E/DX2 ! ! R16 R(7,24) 1.115 estimate D2E/DX2 ! ! R17 R(7,25) 1.1147 estimate D2E/DX2 ! ! R18 R(8,9) 1.3492 estimate D2E/DX2 ! ! R19 R(8,13) 1.3436 estimate D2E/DX2 ! ! R20 R(9,10) 1.3525 estimate D2E/DX2 ! ! R21 R(9,22) 1.3624 estimate D2E/DX2 ! ! R22 R(10,11) 1.3476 estimate D2E/DX2 ! ! R23 R(10,17) 1.3765 estimate D2E/DX2 ! ! R24 R(11,12) 1.3398 estimate D2E/DX2 ! ! R25 R(11,16) 1.1016 estimate D2E/DX2 ! ! R26 R(12,13) 1.338 estimate D2E/DX2 ! ! R27 R(12,15) 1.1045 estimate D2E/DX2 ! ! R28 R(13,14) 1.1032 estimate D2E/DX2 ! ! R29 R(17,18) 1.4139 estimate D2E/DX2 ! ! R30 R(18,19) 1.1153 estimate D2E/DX2 ! ! R31 R(18,20) 1.1157 estimate D2E/DX2 ! ! R32 R(18,21) 1.116 estimate D2E/DX2 ! ! R33 R(22,23) 0.9708 estimate D2E/DX2 ! ! R34 R(26,27) 1.209 estimate D2E/DX2 ! ! R35 R(26,28) 1.5227 estimate D2E/DX2 ! ! R36 R(28,29) 1.1126 estimate D2E/DX2 ! ! R37 R(28,30) 1.1138 estimate D2E/DX2 ! ! R38 R(28,31) 1.1143 estimate D2E/DX2 ! ! R39 R(32,33) 1.3419 estimate D2E/DX2 ! ! R40 R(32,35) 1.1033 estimate D2E/DX2 ! ! R41 R(33,34) 1.1029 estimate D2E/DX2 ! ! A1 A(2,1,38) 112.6722 estimate D2E/DX2 ! ! A2 A(2,1,39) 110.5046 estimate D2E/DX2 ! ! A3 A(2,1,40) 110.285 estimate D2E/DX2 ! ! A4 A(38,1,39) 107.3065 estimate D2E/DX2 ! ! A5 A(38,1,40) 107.4535 estimate D2E/DX2 ! ! A6 A(39,1,40) 108.4593 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.1442 estimate D2E/DX2 ! ! A8 A(1,2,33) 121.4178 estimate D2E/DX2 ! ! A9 A(3,2,33) 118.4362 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0168 estimate D2E/DX2 ! ! A11 A(2,3,37) 119.6328 estimate D2E/DX2 ! ! A12 A(4,3,37) 119.3504 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0311 estimate D2E/DX2 ! ! A14 A(3,4,36) 119.4544 estimate D2E/DX2 ! ! A15 A(5,4,36) 120.513 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.5404 estimate D2E/DX2 ! ! A17 A(4,5,32) 119.466 estimate D2E/DX2 ! ! A18 A(6,5,32) 119.9741 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.4058 estimate D2E/DX2 ! ! A20 A(5,6,26) 118.8321 estimate D2E/DX2 ! ! A21 A(7,6,26) 121.1279 estimate D2E/DX2 ! ! A22 A(6,7,8) 114.0474 estimate D2E/DX2 ! ! A23 A(6,7,24) 110.1061 estimate D2E/DX2 ! ! A24 A(6,7,25) 107.2562 estimate D2E/DX2 ! ! A25 A(8,7,24) 107.9635 estimate D2E/DX2 ! ! A26 A(8,7,25) 111.5482 estimate D2E/DX2 ! ! A27 A(24,7,25) 105.5987 estimate D2E/DX2 ! ! A28 A(7,8,9) 120.6957 estimate D2E/DX2 ! ! A29 A(7,8,13) 119.727 estimate D2E/DX2 ! ! A30 A(9,8,13) 119.5763 estimate D2E/DX2 ! ! A31 A(8,9,10) 121.0412 estimate D2E/DX2 ! ! A32 A(8,9,22) 120.0991 estimate D2E/DX2 ! ! A33 A(10,9,22) 118.8596 estimate D2E/DX2 ! ! A34 A(9,10,11) 117.7353 estimate D2E/DX2 ! ! A35 A(9,10,17) 117.9625 estimate D2E/DX2 ! ! A36 A(11,10,17) 124.2814 estimate D2E/DX2 ! ! A37 A(10,11,12) 121.8313 estimate D2E/DX2 ! ! A38 A(10,11,16) 121.3976 estimate D2E/DX2 ! ! A39 A(12,11,16) 116.7702 estimate D2E/DX2 ! ! A40 A(11,12,13) 119.5144 estimate D2E/DX2 ! ! A41 A(11,12,15) 120.3931 estimate D2E/DX2 ! ! A42 A(13,12,15) 120.0915 estimate D2E/DX2 ! ! A43 A(8,13,12) 120.2869 estimate D2E/DX2 ! ! A44 A(8,13,14) 120.656 estimate D2E/DX2 ! ! A45 A(12,13,14) 119.0514 estimate D2E/DX2 ! ! A46 A(10,17,18) 119.1272 estimate D2E/DX2 ! ! A47 A(17,18,19) 107.7803 estimate D2E/DX2 ! ! A48 A(17,18,20) 110.5015 estimate D2E/DX2 ! ! A49 A(17,18,21) 110.1955 estimate D2E/DX2 ! ! A50 A(19,18,20) 107.8239 estimate D2E/DX2 ! ! A51 A(19,18,21) 108.3762 estimate D2E/DX2 ! ! A52 A(20,18,21) 112.0171 estimate D2E/DX2 ! ! A53 A(9,22,23) 108.4431 estimate D2E/DX2 ! ! A54 A(6,26,27) 122.8365 estimate D2E/DX2 ! ! A55 A(6,26,28) 119.1876 estimate D2E/DX2 ! ! A56 A(27,26,28) 117.9628 estimate D2E/DX2 ! ! A57 A(26,28,29) 111.3854 estimate D2E/DX2 ! ! A58 A(26,28,30) 110.6086 estimate D2E/DX2 ! ! A59 A(26,28,31) 110.7142 estimate D2E/DX2 ! ! A60 A(29,28,30) 109.5825 estimate D2E/DX2 ! ! A61 A(29,28,31) 107.0727 estimate D2E/DX2 ! ! A62 A(30,28,31) 107.3329 estimate D2E/DX2 ! ! A63 A(5,32,33) 120.1533 estimate D2E/DX2 ! ! A64 A(5,32,35) 120.2092 estimate D2E/DX2 ! ! A65 A(33,32,35) 119.6373 estimate D2E/DX2 ! ! A66 A(2,33,32) 120.8817 estimate D2E/DX2 ! ! A67 A(2,33,34) 120.153 estimate D2E/DX2 ! ! A68 A(32,33,34) 118.9652 estimate D2E/DX2 ! ! D1 D(38,1,2,3) -177.1345 estimate D2E/DX2 ! ! D2 D(38,1,2,33) 2.3563 estimate D2E/DX2 ! ! D3 D(39,1,2,3) -57.1061 estimate D2E/DX2 ! ! D4 D(39,1,2,33) 122.3847 estimate D2E/DX2 ! ! D5 D(40,1,2,3) 62.8031 estimate D2E/DX2 ! ! D6 D(40,1,2,33) -117.7061 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9943 estimate D2E/DX2 ! ! D8 D(1,2,3,37) -0.0164 estimate D2E/DX2 ! ! D9 D(33,2,3,4) 0.4999 estimate D2E/DX2 ! ! D10 D(33,2,3,37) -179.5223 estimate D2E/DX2 ! ! D11 D(1,2,33,32) -179.8979 estimate D2E/DX2 ! ! D12 D(1,2,33,34) -0.0646 estimate D2E/DX2 ! ! D13 D(3,2,33,32) -0.3986 estimate D2E/DX2 ! ! D14 D(3,2,33,34) 179.4346 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.3359 estimate D2E/DX2 ! ! D16 D(2,3,4,36) 179.8757 estimate D2E/DX2 ! ! D17 D(37,3,4,5) -179.642 estimate D2E/DX2 ! ! D18 D(37,3,4,36) -0.1022 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -179.6708 estimate D2E/DX2 ! ! D20 D(3,4,5,32) -1.2727 estimate D2E/DX2 ! ! D21 D(36,4,5,6) 0.7944 estimate D2E/DX2 ! ! D22 D(36,4,5,32) 179.1925 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 74.35 estimate D2E/DX2 ! ! D24 D(4,5,6,26) -114.6729 estimate D2E/DX2 ! ! D25 D(32,5,6,7) -104.0399 estimate D2E/DX2 ! ! D26 D(32,5,6,26) 66.9372 estimate D2E/DX2 ! ! D27 D(4,5,32,33) 1.3737 estimate D2E/DX2 ! ! D28 D(4,5,32,35) -178.4467 estimate D2E/DX2 ! ! D29 D(6,5,32,33) 179.781 estimate D2E/DX2 ! ! D30 D(6,5,32,35) -0.0394 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -146.7185 estimate D2E/DX2 ! ! D32 D(5,6,7,24) -25.1858 estimate D2E/DX2 ! ! D33 D(5,6,7,25) 89.2426 estimate D2E/DX2 ! ! D34 D(26,6,7,8) 42.5172 estimate D2E/DX2 ! ! D35 D(26,6,7,24) 164.05 estimate D2E/DX2 ! ! D36 D(26,6,7,25) -81.5216 estimate D2E/DX2 ! ! D37 D(5,6,26,27) -167.5964 estimate D2E/DX2 ! ! D38 D(5,6,26,28) 13.749 estimate D2E/DX2 ! ! D39 D(7,6,26,27) 3.2196 estimate D2E/DX2 ! ! D40 D(7,6,26,28) -175.4349 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 65.2134 estimate D2E/DX2 ! ! D42 D(6,7,8,13) -114.4242 estimate D2E/DX2 ! ! D43 D(24,7,8,9) -57.4969 estimate D2E/DX2 ! ! D44 D(24,7,8,13) 122.8655 estimate D2E/DX2 ! ! D45 D(25,7,8,9) -173.088 estimate D2E/DX2 ! ! D46 D(25,7,8,13) 7.2744 estimate D2E/DX2 ! ! D47 D(7,8,9,10) -179.3989 estimate D2E/DX2 ! ! D48 D(7,8,9,22) 0.542 estimate D2E/DX2 ! ! D49 D(13,8,9,10) 0.2393 estimate D2E/DX2 ! ! D50 D(13,8,9,22) -179.8198 estimate D2E/DX2 ! ! D51 D(7,8,13,12) 178.8005 estimate D2E/DX2 ! ! D52 D(7,8,13,14) -0.324 estimate D2E/DX2 ! ! D53 D(9,8,13,12) -0.8412 estimate D2E/DX2 ! ! D54 D(9,8,13,14) -179.9656 estimate D2E/DX2 ! ! D55 D(8,9,10,11) 0.8287 estimate D2E/DX2 ! ! D56 D(8,9,10,17) 179.2413 estimate D2E/DX2 ! ! D57 D(22,9,10,11) -179.113 estimate D2E/DX2 ! ! D58 D(22,9,10,17) -0.7003 estimate D2E/DX2 ! ! D59 D(8,9,22,23) -179.3982 estimate D2E/DX2 ! ! D60 D(10,9,22,23) 0.544 estimate D2E/DX2 ! ! D61 D(9,10,11,12) -1.3444 estimate D2E/DX2 ! ! D62 D(9,10,11,16) 179.0236 estimate D2E/DX2 ! ! D63 D(17,10,11,12) -179.6476 estimate D2E/DX2 ! ! D64 D(17,10,11,16) 0.7204 estimate D2E/DX2 ! ! D65 D(9,10,17,18) -169.9897 estimate D2E/DX2 ! ! D66 D(11,10,17,18) 8.31 estimate D2E/DX2 ! ! D67 D(10,11,12,13) 0.774 estimate D2E/DX2 ! ! D68 D(10,11,12,15) -179.6028 estimate D2E/DX2 ! ! D69 D(16,11,12,13) -179.5778 estimate D2E/DX2 ! ! D70 D(16,11,12,15) 0.0454 estimate D2E/DX2 ! ! D71 D(11,12,13,8) 0.347 estimate D2E/DX2 ! ! D72 D(11,12,13,14) 179.4854 estimate D2E/DX2 ! ! D73 D(15,12,13,8) -179.2773 estimate D2E/DX2 ! ! D74 D(15,12,13,14) -0.1389 estimate D2E/DX2 ! ! D75 D(10,17,18,19) 177.2118 estimate D2E/DX2 ! ! D76 D(10,17,18,20) -65.2014 estimate D2E/DX2 ! ! D77 D(10,17,18,21) 59.1309 estimate D2E/DX2 ! ! D78 D(6,26,28,29) -69.9346 estimate D2E/DX2 ! ! D79 D(6,26,28,30) 52.1936 estimate D2E/DX2 ! ! D80 D(6,26,28,31) 171.0419 estimate D2E/DX2 ! ! D81 D(27,26,28,29) 111.3453 estimate D2E/DX2 ! ! D82 D(27,26,28,30) -126.5265 estimate D2E/DX2 ! ! D83 D(27,26,28,31) -7.6782 estimate D2E/DX2 ! ! D84 D(5,32,33,2) -0.538 estimate D2E/DX2 ! ! D85 D(5,32,33,34) 179.6268 estimate D2E/DX2 ! ! D86 D(35,32,33,2) 179.2835 estimate D2E/DX2 ! ! D87 D(35,32,33,34) -0.5517 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= 206 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510593 3 6 0 1.163012 0.000000 2.185967 4 6 0 1.183453 -0.000115 3.528011 5 6 0 0.032181 -0.007043 4.217146 6 7 0 0.041145 -0.000202 5.639168 7 6 0 0.377038 1.227827 6.346188 8 6 0 1.111428 1.006429 7.655416 9 6 0 2.347828 0.466629 7.668811 10 6 0 3.003889 0.255090 8.832450 11 6 0 2.373768 0.585877 9.976769 12 6 0 1.150305 1.131858 9.977363 13 6 0 0.522726 1.344283 8.814924 14 1 0 -0.488008 1.786378 8.824756 15 1 0 0.658462 1.399837 10.929260 16 1 0 2.845580 0.424533 10.959049 17 8 0 4.255953 -0.313860 8.773306 18 6 0 4.874560 -0.742116 9.970455 19 1 0 5.848003 -1.214796 9.700598 20 1 0 5.090140 0.129678 10.632427 21 1 0 4.241046 -1.507121 10.479174 22 8 0 2.956253 0.123496 6.499094 23 1 0 3.826573 -0.254118 6.704853 24 1 0 1.011847 1.879715 5.701799 25 1 0 -0.572440 1.791363 6.499567 26 6 0 -0.452877 -1.107431 6.317644 27 8 0 -0.683713 -1.099863 7.504346 28 6 0 -0.690704 -2.402136 5.552246 29 1 0 -1.549613 -2.307211 4.851459 30 1 0 0.222304 -2.696236 4.986076 31 1 0 -0.930100 -3.235449 6.252138 32 6 0 -1.135038 0.012141 3.553500 33 6 0 -1.147610 0.010200 2.211614 34 1 0 -2.117496 0.019896 1.686532 35 1 0 -2.088619 0.032566 4.108006 36 1 0 2.151249 -0.002195 4.055271 37 1 0 2.116378 -0.000275 1.630581 38 1 0 -1.026218 0.051367 -0.429228 39 1 0 0.566661 0.876130 -0.390212 40 1 0 0.477471 -0.929181 -0.386128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510593 0.000000 3 C 2.476095 1.344888 0.000000 4 C 3.721213 2.338918 1.342200 0.000000 5 C 4.217274 2.706753 2.324762 1.341783 0.000000 6 N 5.639318 4.128779 3.630865 2.400385 1.422067 7 C 6.474860 5.003268 4.408260 3.178092 2.485287 8 C 7.800870 6.325110 5.561514 4.248975 3.743475 9 C 8.033723 6.607093 5.628776 4.326643 4.183370 10 C 9.332770 7.918207 6.901423 5.613928 5.495525 11 C 10.271998 8.812160 7.906060 6.583823 6.245626 12 C 10.107031 8.619194 7.873191 6.548023 5.977241 13 C 8.932146 7.445374 6.794126 5.495036 4.817290 14 H 9.016963 7.544951 7.070399 5.834454 4.971623 15 H 11.038199 9.544862 8.869007 7.550759 6.886509 16 H 11.330415 9.876784 8.943055 7.626488 7.318110 17 O 9.756154 8.423695 7.284081 6.087020 6.220369 18 C 11.123041 9.791901 8.655899 7.461898 7.555762 19 H 11.391948 10.136619 8.938376 7.831622 8.083978 20 H 11.788759 10.446731 9.315677 8.108746 8.170525 21 H 11.404866 10.034606 8.973461 7.742002 7.692709 22 O 7.140931 5.799984 4.672690 3.461998 3.711404 23 H 7.724137 6.456591 5.251616 4.140401 4.543913 24 H 6.088323 4.703548 3.989644 2.878987 2.593028 25 H 6.766169 5.331653 4.982762 3.888791 2.968043 26 C 6.429940 4.953709 4.572555 3.418447 2.420378 27 O 7.615272 6.132066 5.736310 4.528465 3.537293 28 C 6.088905 4.752082 4.531926 3.657827 2.835759 29 H 5.591170 4.345792 4.448192 3.813641 2.862726 30 H 5.672747 4.404326 3.999404 3.212293 2.803420 31 H 7.100877 5.815107 5.602054 4.728146 3.935707 32 C 3.730392 2.337076 2.674196 2.318663 1.342830 33 C 2.491655 1.344820 2.310786 2.677100 2.326878 34 H 2.707134 2.124885 3.318367 3.779909 3.320518 35 H 4.608590 3.333158 3.777354 3.323240 2.123976 36 H 4.590544 3.332155 2.114454 1.102105 2.125247 37 H 2.671676 2.119777 1.103341 2.114377 3.321783 38 H 1.113552 2.195147 3.410954 4.532664 4.765754 39 H 1.113990 2.168356 2.785665 4.062106 4.721589 40 H 1.113755 2.165388 2.819399 4.084367 4.715797 6 7 8 9 10 6 N 0.000000 7 C 1.456282 0.000000 8 C 2.494809 1.517374 0.000000 9 C 3.107760 2.492542 1.349166 0.000000 10 C 4.363494 3.745406 2.351878 1.352487 0.000000 11 C 4.959779 4.192869 2.675640 2.311183 1.347568 12 C 4.618630 3.713838 2.325657 2.684400 2.348473 13 C 3.482096 2.475772 1.343568 2.326983 2.709764 14 H 3.690508 2.683950 2.129289 3.334654 3.812906 15 H 5.506929 4.594925 3.328363 3.788847 3.347848 16 H 6.028797 5.293153 3.776225 3.327941 2.139204 17 O 5.261731 4.828424 3.588994 2.338806 1.376541 18 C 6.532411 6.102761 4.751629 3.625328 2.406010 19 H 7.189580 6.866581 5.617095 4.382530 3.317111 20 H 7.102243 6.464604 5.045932 4.051768 2.758276 21 H 6.582980 6.284272 4.907754 3.921492 2.710653 22 O 3.041813 2.809853 2.349475 1.362410 2.337550 23 H 3.940764 3.771484 3.140789 1.906666 2.337256 24 H 2.116666 1.114979 2.142233 2.766007 4.050755 25 H 2.080019 1.114722 2.188040 3.413212 4.537908 26 C 1.389368 2.478508 2.950439 3.485293 4.486641 27 O 2.283323 2.807964 2.771610 3.416312 4.147067 28 C 2.512458 3.866141 4.391961 4.684265 5.609867 29 H 2.910891 4.294496 5.091515 5.551730 6.568718 30 H 2.779918 4.155973 4.650338 4.660325 5.589466 31 H 3.433057 4.651698 4.912287 5.143652 5.858169 32 C 2.394487 3.400495 4.781311 5.410425 6.712455 33 C 3.627861 4.571856 5.977517 6.496724 7.818593 34 H 4.503716 5.421641 6.857607 7.478392 8.794774 35 H 2.623247 3.538018 4.875739 5.705244 6.950074 36 H 2.638422 3.147869 3.880670 3.649125 4.859489 37 H 4.513907 5.174020 6.190478 6.060676 7.260840 38 H 6.161765 7.018507 8.416837 8.782646 10.102572 39 H 6.115353 6.748238 8.065102 8.263661 9.559459 40 H 6.112083 7.070137 8.295475 8.386212 9.631586 11 12 13 14 15 11 C 0.000000 12 C 1.339760 0.000000 13 C 2.313314 1.338000 0.000000 14 H 3.310302 2.107361 1.103235 0.000000 15 H 2.124157 1.104459 2.119416 2.427497 0.000000 16 H 1.101595 2.082780 3.292243 4.186005 2.394909 17 O 2.408417 3.631102 4.085114 5.188334 4.530655 18 C 2.831531 4.169160 4.962537 6.038464 4.825220 19 H 3.922882 5.258493 5.974268 7.065351 5.939466 20 H 2.831374 4.117738 5.063581 6.093280 4.619651 21 H 2.849522 4.094961 4.972538 5.995681 4.635503 22 O 3.556306 4.046801 3.574276 4.476250 5.151239 23 H 3.677182 4.448894 4.233520 5.222377 5.533362 24 H 4.669499 4.342685 3.196479 3.465710 5.261322 25 H 4.714262 3.936733 2.600028 2.326727 4.614172 26 C 4.924064 4.580192 3.633058 3.828965 5.365488 27 O 4.278175 3.802633 3.024394 3.179964 4.447467 28 C 6.155942 5.954838 5.114014 5.319216 6.722167 29 H 7.073308 6.737333 5.773825 5.802720 7.453687 30 H 6.348864 6.358336 5.574596 5.944227 7.231146 31 H 6.276221 6.105634 5.445413 5.659731 6.773837 32 C 7.341613 6.909600 5.674977 5.599349 7.716487 33 C 8.545710 8.175904 6.940714 6.879211 9.010568 34 H 9.445624 8.980694 7.716136 7.531928 9.748753 35 H 7.393337 6.793264 5.540289 5.280677 7.479665 36 H 5.954787 6.112213 5.207629 5.736956 7.172575 37 H 8.370704 8.478431 7.480799 7.856915 9.515842 38 H 10.960401 10.686527 9.461777 9.430597 11.561651 39 H 10.527306 10.387139 9.217138 9.319684 11.331952 40 H 10.643353 10.587848 9.477871 9.651258 11.554006 16 17 18 19 20 16 H 0.000000 17 O 2.704042 0.000000 18 C 2.540698 1.413946 0.000000 19 H 3.644947 2.050897 1.115276 0.000000 20 H 2.287284 2.085407 1.115664 1.802851 0.000000 21 H 2.430821 2.081845 1.115960 1.809405 1.850286 22 O 4.471473 2.655663 4.059500 4.516954 4.651662 23 H 4.418268 2.113394 3.464185 3.739461 4.143638 24 H 5.754894 4.976962 6.325818 6.996770 6.633716 25 H 5.782565 5.737179 6.937967 7.778539 7.204619 26 C 5.896556 5.369647 6.469781 7.152412 7.132519 27 O 5.168623 5.160267 6.091311 6.892028 6.680871 28 C 7.051871 6.261433 7.297150 7.834111 8.101634 29 H 8.005173 7.284156 8.362036 8.912477 9.134787 30 H 7.231679 6.024048 7.092679 7.487981 7.972634 31 H 7.057353 6.464296 7.330530 7.868774 8.170330 32 C 8.417692 7.511021 8.823915 9.383765 9.427505 33 C 9.624701 8.506428 9.850489 10.321052 10.480167 34 H 10.524990 9.537013 10.867055 11.366569 11.488738 35 H 8.452026 7.882806 9.135333 9.788921 9.701138 36 H 6.951715 5.175594 6.553878 6.856101 7.205099 37 H 9.366563 7.462884 8.815407 8.973587 9.481212 38 H 12.034240 10.617032 11.983414 12.307374 12.640260 39 H 11.584607 9.949724 11.336672 11.579680 11.938074 40 H 11.668483 9.927274 11.252919 11.430933 11.991932 21 22 23 24 25 21 H 0.000000 22 O 4.488947 0.000000 23 H 3.998412 0.970766 0.000000 24 H 6.687428 2.738740 3.671790 0.000000 25 H 7.063066 3.903005 4.855661 1.776008 0.000000 26 C 6.285777 3.629087 4.380840 3.383449 2.906957 27 O 5.767903 3.969444 4.658020 3.873239 3.062866 28 C 7.028359 4.536037 5.133057 4.610347 4.300795 29 H 8.114373 5.378277 6.045960 4.981416 4.524316 30 H 6.909298 4.208870 4.680693 4.698400 4.802168 31 H 6.898964 5.142688 5.631982 5.498995 5.045590 32 C 8.898055 5.042577 5.883834 3.565408 3.487328 33 C 9.984609 5.936077 6.708320 4.509960 4.678665 34 H 10.957800 6.993883 7.783995 5.419786 5.356361 35 H 9.111919 5.583574 6.466475 3.945254 3.333427 36 H 6.920881 2.576063 3.144911 2.747886 4.075526 37 H 9.224012 4.941976 5.360731 4.618351 5.843520 38 H 12.213361 7.991678 8.633541 6.714616 7.158331 39 H 11.718555 7.330698 7.889514 6.190151 7.043029 40 H 11.513179 7.393156 7.871099 6.725942 7.477731 26 27 28 29 30 26 C 0.000000 27 O 1.208968 0.000000 28 C 1.522714 2.346627 0.000000 29 H 2.189064 3.040605 1.112582 0.000000 30 H 2.180193 3.116241 1.113834 1.819108 0.000000 31 H 2.181856 2.487863 1.114258 1.790901 1.794910 32 C 3.059293 4.129095 3.165620 2.689975 3.351113 33 C 4.311756 5.427749 4.145836 3.535645 4.110852 34 H 5.048665 6.095617 4.779720 3.969217 4.872271 35 H 2.976197 3.845943 3.157178 2.513524 3.682083 36 H 3.622341 4.597608 4.009657 4.432087 3.441669 37 H 5.458518 6.599296 5.387773 5.397731 4.702666 38 H 6.869630 8.023979 6.473815 5.807107 6.199488 39 H 7.068897 8.233591 6.902232 6.487480 6.464120 40 H 6.770367 7.977283 6.228845 5.782764 5.661110 31 32 33 34 35 31 H 0.000000 32 C 4.227468 0.000000 33 C 5.187233 1.341947 0.000000 34 H 5.731661 2.109705 1.102943 0.000000 35 H 4.076689 1.103273 2.117145 2.421679 0.000000 36 H 4.977437 3.324403 3.779113 4.881966 4.240339 37 H 6.411410 3.777496 3.315317 4.234291 4.880647 38 H 7.446681 3.984408 2.643951 2.380823 4.659994 39 H 7.954005 4.381224 3.233892 3.500100 5.291132 40 H 7.167057 4.359695 3.204931 3.454058 5.263745 36 37 38 39 40 36 H 0.000000 37 H 2.424941 0.000000 38 H 5.496353 3.757844 0.000000 39 H 4.800488 2.693197 1.794163 0.000000 40 H 4.835995 2.759709 1.795665 1.807517 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.963220 1.412535 -0.274337 2 6 0 4.576457 0.816070 -0.219486 3 6 0 3.498338 1.617780 -0.159109 4 6 0 2.258261 1.106643 -0.109633 5 6 0 2.079418 -0.223163 -0.113182 6 7 0 0.770123 -0.776325 -0.068104 7 6 0 -0.067158 -0.729742 -1.258712 8 6 0 -1.548259 -0.575160 -0.967387 9 6 0 -2.022996 0.547797 -0.389596 10 6 0 -3.340036 0.688049 -0.115819 11 6 0 -4.157407 -0.338014 -0.424106 12 6 0 -3.700890 -1.454523 -1.007163 13 6 0 -2.396210 -1.569072 -1.280903 14 1 0 -2.027237 -2.495263 -1.753298 15 1 0 -4.393219 -2.278458 -1.255436 16 1 0 -5.237665 -0.294707 -0.212732 17 8 0 -3.753024 1.853629 0.488935 18 6 0 -5.076207 1.943209 0.979245 19 1 0 -5.190389 2.937387 1.471600 20 1 0 -5.808523 1.892069 0.139123 21 1 0 -5.258854 1.149661 1.742324 22 8 0 -1.173200 1.563785 -0.070570 23 1 0 -1.687719 2.276761 0.340917 24 1 0 0.244676 0.116983 -1.913688 25 1 0 0.140376 -1.654641 -1.845309 26 6 0 0.392270 -1.513551 1.047274 27 8 0 -0.606571 -2.194075 1.075688 28 6 0 1.247551 -1.447930 2.305386 29 1 0 2.224893 -1.958918 2.158644 30 1 0 1.421067 -0.389769 2.606740 31 1 0 0.737270 -1.955870 3.155787 32 6 0 3.147554 -1.033100 -0.192425 33 6 0 4.384481 -0.514826 -0.239598 34 1 0 5.248114 -1.198331 -0.298249 35 1 0 3.013188 -2.127759 -0.222089 36 1 0 1.393104 1.787475 -0.058576 37 1 0 3.632679 2.712870 -0.149610 38 1 0 6.759150 0.640016 -0.372868 39 1 0 6.058348 2.099433 -1.146172 40 1 0 6.171925 1.990615 0.654488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6868336 0.1642655 0.1499572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1673.0676781060 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.36D-06 NBF= 681 NBsUse= 677 1.00D-06 EigRej= 7.88D-07 NBFU= 677 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.918907015 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0028 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16390 -19.14911 -19.07500 -14.33518 -10.26184 Alpha occ. eigenvalues -- -10.23822 -10.21898 -10.21665 -10.21270 -10.19897 Alpha occ. eigenvalues -- -10.17670 -10.17500 -10.16861 -10.16831 -10.16663 Alpha occ. eigenvalues -- -10.16580 -10.16455 -10.16328 -10.15796 -10.15001 Alpha occ. eigenvalues -- -10.14888 -1.08508 -1.05443 -1.03599 -0.94770 Alpha occ. eigenvalues -- -0.88550 -0.87476 -0.79287 -0.77289 -0.76725 Alpha occ. eigenvalues -- -0.75953 -0.73060 -0.70462 -0.69805 -0.67609 Alpha occ. eigenvalues -- -0.62648 -0.61758 -0.61056 -0.59953 -0.56408 Alpha occ. eigenvalues -- -0.55723 -0.52567 -0.51224 -0.49975 -0.49369 Alpha occ. eigenvalues -- -0.48185 -0.47225 -0.46387 -0.45756 -0.44930 Alpha occ. eigenvalues -- -0.44329 -0.43567 -0.43082 -0.43029 -0.42265 Alpha occ. eigenvalues -- -0.41393 -0.41062 -0.39954 -0.39178 -0.38777 Alpha occ. eigenvalues -- -0.38552 -0.37841 -0.37312 -0.36120 -0.35455 Alpha occ. eigenvalues -- -0.35166 -0.34783 -0.34472 -0.33467 -0.32876 Alpha occ. eigenvalues -- -0.27255 -0.26985 -0.25714 -0.23543 -0.22671 Alpha occ. eigenvalues -- -0.21830 Alpha virt. eigenvalues -- -0.01663 -0.01331 -0.00442 0.00131 0.00542 Alpha virt. eigenvalues -- 0.00645 0.01310 0.01664 0.02141 0.02303 Alpha virt. eigenvalues -- 0.02746 0.02969 0.03235 0.03910 0.04261 Alpha virt. eigenvalues -- 0.04587 0.05042 0.05357 0.05622 0.06221 Alpha virt. eigenvalues -- 0.06759 0.07016 0.07149 0.07884 0.08082 Alpha virt. eigenvalues -- 0.08537 0.08854 0.09214 0.09757 0.10189 Alpha virt. eigenvalues -- 0.10448 0.11354 0.11628 0.12093 0.12140 Alpha virt. eigenvalues -- 0.12512 0.12865 0.13000 0.13382 0.14027 Alpha virt. eigenvalues -- 0.14223 0.14686 0.15038 0.15442 0.15581 Alpha virt. eigenvalues -- 0.15707 0.16224 0.16508 0.16615 0.17133 Alpha virt. eigenvalues -- 0.17560 0.17665 0.17961 0.18345 0.18624 Alpha virt. eigenvalues -- 0.18899 0.19131 0.19358 0.19531 0.19991 Alpha virt. eigenvalues -- 0.20085 0.20360 0.20622 0.20979 0.21128 Alpha virt. eigenvalues -- 0.21576 0.22032 0.22206 0.22407 0.22589 Alpha virt. eigenvalues -- 0.22733 0.23100 0.23227 0.23880 0.24034 Alpha virt. eigenvalues -- 0.24141 0.24890 0.25236 0.25426 0.25740 Alpha virt. eigenvalues -- 0.25935 0.26186 0.26430 0.26865 0.27215 Alpha virt. eigenvalues -- 0.27652 0.27976 0.28476 0.29024 0.29064 Alpha virt. eigenvalues -- 0.29396 0.30459 0.30599 0.30917 0.31538 Alpha virt. eigenvalues -- 0.31825 0.32237 0.32518 0.32655 0.33858 Alpha virt. eigenvalues -- 0.34037 0.34850 0.34975 0.35434 0.35891 Alpha virt. eigenvalues -- 0.35961 0.36865 0.37301 0.38033 0.38486 Alpha virt. eigenvalues -- 0.39061 0.39599 0.40001 0.40265 0.40835 Alpha virt. eigenvalues -- 0.40995 0.41792 0.42231 0.43347 0.43631 Alpha virt. eigenvalues -- 0.43780 0.44442 0.45366 0.46511 0.46820 Alpha virt. eigenvalues -- 0.47362 0.49161 0.49281 0.50096 0.50201 Alpha virt. eigenvalues -- 0.50996 0.51524 0.52296 0.52548 0.52669 Alpha virt. eigenvalues -- 0.53190 0.53559 0.53787 0.54028 0.54358 Alpha virt. eigenvalues -- 0.54979 0.55429 0.56363 0.56809 0.57267 Alpha virt. eigenvalues -- 0.57405 0.57997 0.58578 0.58984 0.59366 Alpha virt. eigenvalues -- 0.59722 0.60148 0.60558 0.61414 0.61836 Alpha virt. eigenvalues -- 0.62149 0.62553 0.63218 0.63582 0.64098 Alpha virt. eigenvalues -- 0.64426 0.65426 0.65628 0.66227 0.66517 Alpha virt. eigenvalues -- 0.66914 0.67902 0.68062 0.68516 0.68749 Alpha virt. eigenvalues -- 0.69267 0.69534 0.70188 0.70426 0.70912 Alpha virt. eigenvalues -- 0.71141 0.71602 0.71914 0.72086 0.73029 Alpha virt. eigenvalues -- 0.73962 0.74172 0.74921 0.75419 0.75629 Alpha virt. eigenvalues -- 0.76265 0.77048 0.77299 0.78080 0.78791 Alpha virt. eigenvalues -- 0.79273 0.79563 0.80390 0.80577 0.81017 Alpha virt. eigenvalues -- 0.82006 0.82249 0.82514 0.83252 0.83842 Alpha virt. eigenvalues -- 0.83910 0.84479 0.84966 0.85378 0.86576 Alpha virt. eigenvalues -- 0.87216 0.87495 0.88201 0.89073 0.89389 Alpha virt. eigenvalues -- 0.89717 0.90663 0.91368 0.91614 0.92670 Alpha virt. eigenvalues -- 0.93443 0.93698 0.94975 0.96095 0.97009 Alpha virt. eigenvalues -- 0.97581 0.98741 0.99267 0.99801 1.00723 Alpha virt. eigenvalues -- 1.02207 1.02494 1.03371 1.03986 1.05163 Alpha virt. eigenvalues -- 1.05712 1.05960 1.07399 1.07773 1.08280 Alpha virt. eigenvalues -- 1.09197 1.10733 1.12030 1.13158 1.14009 Alpha virt. eigenvalues -- 1.14114 1.14567 1.15255 1.15783 1.16886 Alpha virt. eigenvalues -- 1.17715 1.18301 1.19192 1.19521 1.20159 Alpha virt. eigenvalues -- 1.21493 1.22388 1.22697 1.23112 1.23674 Alpha virt. eigenvalues -- 1.24002 1.25300 1.25654 1.26552 1.27180 Alpha virt. eigenvalues -- 1.27766 1.28601 1.30293 1.30446 1.31210 Alpha virt. eigenvalues -- 1.31291 1.32494 1.32986 1.33316 1.34919 Alpha virt. eigenvalues -- 1.35037 1.36451 1.37680 1.38180 1.38458 Alpha virt. eigenvalues -- 1.39155 1.39791 1.40284 1.40752 1.41395 Alpha virt. eigenvalues -- 1.42031 1.42271 1.43029 1.45071 1.45641 Alpha virt. eigenvalues -- 1.45820 1.46228 1.46608 1.47452 1.48476 Alpha virt. eigenvalues -- 1.49578 1.50933 1.52284 1.53452 1.53995 Alpha virt. eigenvalues -- 1.56732 1.57433 1.57970 1.60595 1.61060 Alpha virt. eigenvalues -- 1.61710 1.63079 1.63612 1.65197 1.65899 Alpha virt. eigenvalues -- 1.66659 1.67483 1.68809 1.70194 1.70744 Alpha virt. eigenvalues -- 1.71583 1.72645 1.73868 1.75256 1.76403 Alpha virt. eigenvalues -- 1.76714 1.76866 1.78541 1.80206 1.81283 Alpha virt. eigenvalues -- 1.81977 1.82582 1.83347 1.84665 1.85107 Alpha virt. eigenvalues -- 1.85969 1.87877 1.88184 1.89443 1.90824 Alpha virt. eigenvalues -- 1.92126 1.92317 1.92844 1.94398 1.95020 Alpha virt. eigenvalues -- 1.97336 1.99554 1.99872 2.02428 2.02638 Alpha virt. eigenvalues -- 2.04388 2.05274 2.06821 2.08021 2.08557 Alpha virt. eigenvalues -- 2.10623 2.12898 2.13527 2.14536 2.16101 Alpha virt. eigenvalues -- 2.16341 2.17666 2.19141 2.21613 2.23282 Alpha virt. eigenvalues -- 2.23781 2.25004 2.25942 2.28367 2.28664 Alpha virt. eigenvalues -- 2.28972 2.30933 2.31564 2.32397 2.33801 Alpha virt. eigenvalues -- 2.34180 2.35699 2.36155 2.36851 2.38191 Alpha virt. eigenvalues -- 2.39041 2.39910 2.40288 2.42408 2.45150 Alpha virt. eigenvalues -- 2.46703 2.47014 2.49411 2.51605 2.54432 Alpha virt. eigenvalues -- 2.54987 2.59451 2.63641 2.63749 2.64250 Alpha virt. eigenvalues -- 2.65365 2.67963 2.68863 2.69027 2.70887 Alpha virt. eigenvalues -- 2.71330 2.73020 2.73648 2.74344 2.75205 Alpha virt. eigenvalues -- 2.75770 2.76649 2.78202 2.79263 2.80258 Alpha virt. eigenvalues -- 2.81111 2.81639 2.83023 2.85545 2.87292 Alpha virt. eigenvalues -- 2.87778 2.89673 2.89895 2.90883 2.92060 Alpha virt. eigenvalues -- 2.92555 2.95042 2.95662 2.96502 2.97269 Alpha virt. eigenvalues -- 2.98582 2.99162 3.00533 3.01575 3.04074 Alpha virt. eigenvalues -- 3.06625 3.07108 3.09350 3.10827 3.12110 Alpha virt. eigenvalues -- 3.12645 3.14759 3.15805 3.16399 3.16695 Alpha virt. eigenvalues -- 3.18137 3.19495 3.20779 3.21190 3.21759 Alpha virt. eigenvalues -- 3.22492 3.23107 3.23948 3.26120 3.27031 Alpha virt. eigenvalues -- 3.28962 3.29185 3.30352 3.30590 3.30982 Alpha virt. eigenvalues -- 3.31630 3.31964 3.33544 3.33859 3.34358 Alpha virt. eigenvalues -- 3.35721 3.37494 3.38521 3.39827 3.40364 Alpha virt. eigenvalues -- 3.42643 3.43606 3.44211 3.45187 3.45724 Alpha virt. eigenvalues -- 3.46451 3.48040 3.49228 3.49706 3.50086 Alpha virt. eigenvalues -- 3.50607 3.52062 3.52657 3.53875 3.54513 Alpha virt. eigenvalues -- 3.54815 3.57038 3.57235 3.58886 3.59248 Alpha virt. eigenvalues -- 3.60357 3.61679 3.62321 3.63796 3.64803 Alpha virt. eigenvalues -- 3.65018 3.65999 3.66596 3.67312 3.67877 Alpha virt. eigenvalues -- 3.68723 3.70436 3.71089 3.71389 3.71974 Alpha virt. eigenvalues -- 3.73139 3.74173 3.75122 3.75997 3.76818 Alpha virt. eigenvalues -- 3.77885 3.79793 3.82142 3.82891 3.83446 Alpha virt. eigenvalues -- 3.85355 3.85738 3.87242 3.87590 3.88850 Alpha virt. eigenvalues -- 3.89368 3.91329 3.93011 3.94596 3.95216 Alpha virt. eigenvalues -- 3.96340 3.97412 3.98433 3.99403 4.00593 Alpha virt. eigenvalues -- 4.01689 4.04809 4.05355 4.07830 4.10866 Alpha virt. eigenvalues -- 4.11712 4.11950 4.12923 4.12951 4.14552 Alpha virt. eigenvalues -- 4.16816 4.17784 4.18109 4.19325 4.21126 Alpha virt. eigenvalues -- 4.23324 4.25539 4.29860 4.32218 4.32780 Alpha virt. eigenvalues -- 4.37073 4.42670 4.54820 4.55817 4.61600 Alpha virt. eigenvalues -- 4.62679 4.75769 4.76540 4.88496 4.93768 Alpha virt. eigenvalues -- 4.94441 4.99416 5.03646 5.09431 5.16185 Alpha virt. eigenvalues -- 5.16782 5.19307 5.23873 5.27715 5.35738 Alpha virt. eigenvalues -- 5.45296 5.51988 5.53448 5.56159 5.62325 Alpha virt. eigenvalues -- 5.70898 5.83336 5.90825 6.06234 6.14997 Alpha virt. eigenvalues -- 6.89640 6.91248 6.94580 6.95386 7.01788 Alpha virt. eigenvalues -- 7.05684 7.07283 7.10227 7.11060 7.31167 Alpha virt. eigenvalues -- 7.34057 7.34948 7.39724 7.49008 7.54313 Alpha virt. eigenvalues -- 23.65345 23.67696 23.96340 23.97078 23.97783 Alpha virt. eigenvalues -- 24.01107 24.13919 24.16885 24.18071 24.22214 Alpha virt. eigenvalues -- 24.23414 24.23921 24.25919 24.28413 24.31303 Alpha virt. eigenvalues -- 24.35931 24.39450 35.72318 50.02909 50.08918 Alpha virt. eigenvalues -- 50.09979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.696915 -0.155286 -0.151324 -0.080030 -0.210245 0.010339 2 C -0.155286 6.044420 0.619732 -0.271913 -0.102393 -0.029766 3 C -0.151324 0.619732 6.686203 0.327013 -0.929188 0.086783 4 C -0.080030 -0.271913 0.327013 6.533557 0.145616 -0.002609 5 C -0.210245 -0.102393 -0.929188 0.145616 9.894715 -0.745512 6 N 0.010339 -0.029766 0.086783 -0.002609 -0.745512 6.968014 7 C -0.017856 -0.074325 -0.098411 -0.237567 0.105177 0.180526 8 C -0.004230 -0.044433 0.246899 -0.132637 -0.656334 -0.264624 9 C -0.000414 0.020480 -0.008014 0.018005 0.197679 0.002680 10 C -0.000258 0.011419 -0.029733 0.204990 -0.137706 0.119291 11 C 0.000120 0.003577 -0.011035 0.043312 -0.000963 0.037472 12 C 0.000058 -0.002058 -0.000066 -0.041299 0.025451 -0.041039 13 C 0.000155 -0.000148 -0.021238 0.025774 -0.085365 0.105934 14 H 0.000001 0.000025 0.000016 -0.000272 -0.003217 0.000279 15 H -0.000000 0.000000 -0.000007 0.000003 0.000186 0.000118 16 H 0.000000 0.000001 -0.000001 0.000015 0.000051 -0.000087 17 O -0.000001 -0.000114 -0.000263 0.002409 -0.003226 -0.000972 18 C -0.000008 0.000004 0.001402 0.001669 -0.006219 -0.001000 19 H -0.000000 -0.000000 -0.000009 -0.000072 0.000071 0.000016 20 H 0.000000 0.000000 0.000009 0.000115 -0.000121 -0.000036 21 H -0.000000 -0.000001 -0.000027 -0.000144 0.000136 0.000119 22 O -0.000301 0.004390 0.022505 0.057127 -0.093003 -0.032006 23 H -0.000022 0.000295 0.004227 -0.006027 0.001712 -0.002915 24 H -0.001003 -0.003310 -0.007205 -0.008139 0.025858 -0.075636 25 H 0.000506 0.004432 0.005506 0.007937 0.059710 -0.078843 26 C -0.021235 -0.091287 0.089661 0.114488 -0.723827 0.459797 27 O 0.000044 -0.002523 0.002015 0.007339 0.017189 -0.037239 28 C 0.013161 0.055569 -0.034165 -0.071638 0.601968 -0.208527 29 H -0.000741 -0.006381 -0.005156 -0.000329 -0.057119 0.011818 30 H 0.000590 0.004573 0.002784 0.005916 0.034280 -0.007054 31 H 0.000060 -0.000358 0.000673 0.003055 -0.019976 0.001314 32 C 0.057975 -0.491542 -0.042298 -0.312618 0.359853 0.078273 33 C 0.142221 0.347447 -1.258887 -0.590747 -1.063142 0.197259 34 H 0.009471 -0.108407 0.010072 -0.006623 0.008774 0.000692 35 H 0.000959 0.022752 0.016043 0.020272 -0.087356 0.007308 36 H 0.006452 0.028288 0.003438 0.420005 -0.112625 0.009695 37 H -0.017007 -0.054747 0.348860 -0.019738 0.029471 0.000509 38 H 0.471025 -0.131830 0.030037 -0.002119 -0.000023 0.000040 39 H 0.382525 -0.008311 -0.028678 0.006404 0.004440 0.000018 40 H 0.382870 0.005413 -0.051587 -0.003700 0.004212 -0.000116 7 8 9 10 11 12 1 C -0.017856 -0.004230 -0.000414 -0.000258 0.000120 0.000058 2 C -0.074325 -0.044433 0.020480 0.011419 0.003577 -0.002058 3 C -0.098411 0.246899 -0.008014 -0.029733 -0.011035 -0.000066 4 C -0.237567 -0.132637 0.018005 0.204990 0.043312 -0.041299 5 C 0.105177 -0.656334 0.197679 -0.137706 -0.000963 0.025451 6 N 0.180526 -0.264624 0.002680 0.119291 0.037472 -0.041039 7 C 9.563243 -1.898682 -1.158153 -0.258263 -0.098340 -0.178970 8 C -1.898682 12.253103 1.663898 -3.137788 -1.902030 0.678913 9 C -1.158153 1.663898 8.887722 -0.854013 -2.353904 0.288832 10 C -0.258263 -3.137788 -0.854013 9.612133 0.709309 -0.708976 11 C -0.098340 -1.902030 -2.353904 0.709309 8.770586 -0.162935 12 C -0.178970 0.678913 0.288832 -0.708976 -0.162935 6.328122 13 C -0.001492 -2.018094 -0.515668 0.783134 0.471921 -0.231711 14 H -0.015703 -0.039130 -0.005451 -0.003951 0.050410 0.006332 15 H 0.006551 0.029255 -0.003160 -0.005077 -0.060168 0.384682 16 H -0.001006 -0.023791 -0.054569 -0.162231 0.507434 0.016922 17 O 0.001313 -0.110836 -0.445223 0.266776 0.130067 0.035483 18 C -0.018667 -0.027773 0.170694 -0.026102 -0.258031 0.003812 19 H 0.000074 0.000020 0.001070 0.022724 -0.006077 -0.000611 20 H 0.000321 0.007626 0.018598 -0.080530 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0.035483 0.003812 13 C 7.388390 0.330728 -0.016062 0.059946 0.014036 0.008071 14 H 0.330728 0.611700 -0.008107 -0.000689 0.000214 -0.000007 15 H -0.016062 -0.008107 0.609893 -0.009568 -0.000458 0.000189 16 H 0.059946 -0.000689 -0.009568 0.612450 -0.014458 -0.003785 17 O 0.014036 0.000214 -0.000458 -0.014458 8.612513 0.213612 18 C 0.008071 -0.000007 0.000189 -0.003785 0.213612 4.876715 19 H -0.000017 -0.000000 -0.000003 0.000227 -0.049649 0.396033 20 H 0.001747 0.000002 0.000050 -0.000977 -0.045908 0.418620 21 H -0.001642 -0.000001 0.000032 -0.001399 -0.042185 0.417604 22 O 0.016209 -0.000336 0.000266 -0.000150 -0.034836 -0.008828 23 H -0.016390 0.000041 -0.000001 -0.000113 0.037535 0.003128 24 H -0.014461 0.000516 0.000032 -0.000005 -0.000009 -0.000084 25 H 0.027721 0.008712 -0.000063 -0.000001 -0.000023 -0.000009 26 C 0.011021 0.001859 0.000245 -0.000408 -0.001647 -0.000293 27 O -0.010325 -0.004240 0.000045 0.000017 0.000421 0.001088 28 C -0.082025 -0.000363 0.000121 -0.000073 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0.057127 -0.006027 -0.008139 5 C 0.000071 -0.000121 0.000136 -0.093003 0.001712 0.025858 6 N 0.000016 -0.000036 0.000119 -0.032006 -0.002915 -0.075636 7 C 0.000074 0.000321 0.000438 -0.063523 0.019146 0.525904 8 C 0.000020 0.007626 -0.001603 -0.153812 0.089911 -0.097949 9 C 0.001070 0.018598 0.007081 0.339374 0.090138 -0.029003 10 C 0.022724 -0.080530 0.024095 -0.073890 -0.162699 -0.014540 11 C -0.006077 0.018261 -0.026453 0.020000 -0.038640 -0.001081 12 C -0.000611 0.025993 -0.005327 -0.019685 0.001566 -0.008741 13 C -0.000017 0.001747 -0.001642 0.016209 -0.016390 -0.014461 14 H -0.000000 0.000002 -0.000001 -0.000336 0.000041 0.000516 15 H -0.000003 0.000050 0.000032 0.000266 -0.000001 0.000032 16 H 0.000227 -0.000977 -0.001399 -0.000150 -0.000113 -0.000005 17 O -0.049649 -0.045908 -0.042185 -0.034836 0.037535 -0.000009 18 C 0.396033 0.418620 0.417604 -0.008828 0.003128 -0.000084 19 H 0.555785 -0.030311 -0.027510 -0.000054 -0.000030 -0.000000 20 H -0.030311 0.574309 -0.044339 0.000119 0.000127 0.000001 21 H -0.027510 -0.044339 0.555819 0.000258 -0.000118 -0.000001 22 O -0.000054 0.000119 0.000258 8.314064 0.266403 0.009548 23 H -0.000030 0.000127 -0.000118 0.266403 0.398466 -0.000147 24 H -0.000000 0.000001 -0.000001 0.009548 -0.000147 0.565723 25 H 0.000000 -0.000000 -0.000000 0.000094 0.000054 -0.038051 26 C -0.000043 0.000122 -0.000065 -0.000304 -0.002429 0.012216 27 O -0.000000 -0.000004 0.000021 0.007673 0.000460 0.000409 28 C -0.000010 0.000021 -0.000088 -0.006325 -0.000493 0.001263 29 H 0.000000 -0.000000 0.000000 0.000079 0.000002 -0.000017 30 H -0.000000 -0.000000 0.000000 0.000466 -0.000017 -0.000026 31 H 0.000000 -0.000000 0.000000 -0.000073 -0.000000 0.000014 32 C 0.000001 -0.000004 0.000019 -0.006918 -0.000958 0.004105 33 C 0.000000 -0.000001 0.000002 -0.005940 -0.000074 0.002497 34 H -0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000001 35 H -0.000000 0.000000 -0.000000 0.000027 -0.000001 0.000087 36 H -0.000000 -0.000000 0.000000 -0.004268 -0.000051 0.000793 37 H -0.000000 0.000000 -0.000000 0.000054 -0.000005 0.000036 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 40 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000506 -0.021235 0.000044 0.013161 -0.000741 0.000590 2 C 0.004432 -0.091287 -0.002523 0.055569 -0.006381 0.004573 3 C 0.005506 0.089661 0.002015 -0.034165 -0.005156 0.002784 4 C 0.007937 0.114488 0.007339 -0.071638 -0.000329 0.005916 5 C 0.059710 -0.723827 0.017189 0.601968 -0.057119 0.034280 6 N -0.078843 0.459797 -0.037239 -0.208527 0.011818 -0.007054 7 C 0.470762 -0.170834 -0.039079 -0.222856 0.007393 0.000299 8 C -0.198446 0.295558 0.032265 0.105234 -0.006838 -0.003744 9 C -0.038446 0.011680 0.032073 -0.040257 0.000031 0.001762 10 C -0.006272 -0.064077 0.022689 -0.067173 0.000611 -0.000112 11 C -0.001193 0.016306 -0.000089 -0.002264 0.000110 -0.000220 12 C 0.032425 0.015962 -0.034480 -0.002715 -0.000141 -0.000094 13 C 0.027721 0.011021 -0.010325 -0.082025 0.001027 0.000784 14 H 0.008712 0.001859 -0.004240 -0.000363 0.000002 0.000000 15 H -0.000063 0.000245 0.000045 0.000121 -0.000000 -0.000000 16 H -0.000001 -0.000408 0.000017 -0.000073 0.000000 0.000000 17 O -0.000023 -0.001647 0.000421 0.000339 0.000002 -0.000009 18 C -0.000009 -0.000293 0.001088 -0.001937 0.000005 -0.000034 19 H 0.000000 -0.000043 -0.000000 -0.000010 0.000000 -0.000000 20 H -0.000000 0.000122 -0.000004 0.000021 -0.000000 -0.000000 21 H -0.000000 -0.000065 0.000021 -0.000088 0.000000 0.000000 22 O 0.000094 -0.000304 0.007673 -0.006325 0.000079 0.000466 23 H 0.000054 -0.002429 0.000460 -0.000493 0.000002 -0.000017 24 H -0.038051 0.012216 0.000409 0.001263 -0.000017 -0.000026 25 H 0.618414 -0.001374 0.001004 0.015288 0.000170 -0.000091 26 C -0.001374 5.808402 0.431063 -0.538186 -0.025878 -0.067967 27 O 0.001004 0.431063 8.185136 -0.116098 0.003755 0.007190 28 C 0.015288 -0.538186 -0.116098 6.085010 0.387554 0.398323 29 H 0.000170 -0.025878 0.003755 0.387554 0.550762 -0.024649 30 H -0.000091 -0.067967 0.007190 0.398323 -0.024649 0.542316 31 H -0.000012 -0.034166 -0.003395 0.428470 -0.026358 -0.027876 32 C 0.000610 0.077489 -0.029427 -0.135848 0.017648 -0.004571 33 C -0.005792 -0.135044 -0.014873 -0.021491 0.034664 -0.006215 34 H 0.000024 -0.000159 0.000013 0.001184 0.000079 -0.000022 35 H -0.000445 0.023260 -0.000516 -0.023138 -0.001035 0.000607 36 H 0.000339 0.000501 -0.000076 -0.001549 -0.000002 0.000016 37 H -0.000011 0.000707 0.000000 -0.000336 0.000004 0.000033 38 H -0.000000 -0.000062 -0.000000 0.000073 -0.000000 0.000000 39 H 0.000001 -0.000130 -0.000000 0.000189 0.000001 0.000000 40 H -0.000000 0.000355 0.000000 -0.000480 -0.000003 -0.000001 31 32 33 34 35 36 1 C 0.000060 0.057975 0.142221 0.009471 0.000959 0.006452 2 C -0.000358 -0.491542 0.347447 -0.108407 0.022752 0.028288 3 C 0.000673 -0.042298 -1.258887 0.010072 0.016043 0.003438 4 C 0.003055 -0.312618 -0.590747 -0.006623 0.020272 0.420005 5 C -0.019976 0.359853 -1.063142 0.008774 -0.087356 -0.112625 6 N 0.001314 0.078273 0.197259 0.000692 0.007308 0.009695 7 C -0.004205 0.086459 0.136744 0.000597 0.005892 -0.018365 8 C 0.004258 0.043309 -0.044048 -0.000124 0.005224 -0.013524 9 C 0.000622 -0.070206 -0.077245 -0.000066 -0.000896 0.011715 10 C 0.000646 -0.051866 -0.045671 -0.000003 0.000040 0.013680 11 C 0.000317 -0.007288 -0.005062 -0.000000 -0.000042 0.001489 12 C -0.000324 0.017206 0.012596 -0.000002 -0.000123 -0.000862 13 C -0.000050 0.009549 0.021655 -0.000032 -0.000238 0.002312 14 H 0.000000 0.002554 0.000564 0.000000 0.000001 0.000002 15 H -0.000000 -0.000020 -0.000002 0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000035 -0.000003 0.000000 0.000000 0.000000 17 O -0.000003 0.000230 0.000093 -0.000000 -0.000000 -0.000130 18 C 0.000005 -0.000505 -0.000164 0.000000 -0.000000 0.000039 19 H 0.000000 0.000001 0.000000 -0.000000 -0.000000 -0.000000 20 H -0.000000 -0.000004 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.000000 0.000019 0.000002 -0.000000 -0.000000 0.000000 22 O -0.000073 -0.006918 -0.005940 -0.000002 0.000027 -0.004268 23 H -0.000000 -0.000958 -0.000074 0.000000 -0.000001 -0.000051 24 H 0.000014 0.004105 0.002497 0.000001 0.000087 0.000793 25 H -0.000012 0.000610 -0.005792 0.000024 -0.000445 0.000339 26 C -0.034166 0.077489 -0.135044 -0.000159 0.023260 0.000501 27 O -0.003395 -0.029427 -0.014873 0.000013 -0.000516 -0.000076 28 C 0.428470 -0.135848 -0.021491 0.001184 -0.023138 -0.001549 29 H -0.026358 0.017648 0.034664 0.000079 -0.001035 -0.000002 30 H -0.027876 -0.004571 -0.006215 -0.000022 0.000607 0.000016 31 H 0.528055 0.001840 0.000232 -0.000001 0.000111 -0.000001 32 C 0.001840 6.620694 -0.627305 0.045120 0.399241 0.012353 33 C 0.000232 -0.627305 9.163576 0.368323 -0.049069 -0.018592 34 H -0.000001 0.045120 0.368323 0.601330 -0.008669 0.000126 35 H 0.000111 0.399241 -0.049069 -0.008669 0.574547 -0.000469 36 H -0.000001 0.012353 -0.018592 0.000126 -0.000469 0.547329 37 H -0.000000 -0.004745 0.045844 -0.000537 0.000142 -0.008536 38 H -0.000000 0.025666 -0.025975 0.005015 -0.000054 0.000023 39 H -0.000000 -0.009075 0.008719 0.000232 0.000024 -0.000010 40 H 0.000000 -0.002580 0.020259 0.000215 0.000019 -0.000015 37 38 39 40 1 C -0.017007 0.471025 0.382525 0.382870 2 C -0.054747 -0.131830 -0.008311 0.005413 3 C 0.348860 0.030037 -0.028678 -0.051587 4 C -0.019738 -0.002119 0.006404 -0.003700 5 C 0.029471 -0.000023 0.004440 0.004212 6 N 0.000509 0.000040 0.000018 -0.000116 7 C 0.001577 0.000015 -0.000216 0.000164 8 C 0.000128 0.000012 -0.000071 0.000029 9 C 0.000506 -0.000005 0.000009 0.000005 10 C 0.000100 -0.000000 0.000001 0.000001 11 C 0.000014 -0.000000 0.000000 0.000000 12 C -0.000010 0.000000 -0.000000 0.000000 13 C -0.000021 0.000000 -0.000001 0.000001 14 H -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 17 O -0.000000 -0.000000 0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 O 0.000054 -0.000000 0.000000 -0.000000 23 H -0.000005 0.000000 0.000000 -0.000000 24 H 0.000036 0.000000 0.000001 -0.000000 25 H -0.000011 -0.000000 0.000001 -0.000000 26 C 0.000707 -0.000062 -0.000130 0.000355 27 O 0.000000 -0.000000 -0.000000 0.000000 28 C -0.000336 0.000073 0.000189 -0.000480 29 H 0.000004 -0.000000 0.000001 -0.000003 30 H 0.000033 0.000000 0.000000 -0.000001 31 H -0.000000 -0.000000 -0.000000 0.000000 32 C -0.004745 0.025666 -0.009075 -0.002580 33 C 0.045844 -0.025975 0.008719 0.020259 34 H -0.000537 0.005015 0.000232 0.000215 35 H 0.000142 -0.000054 0.000024 0.000019 36 H -0.008536 0.000023 -0.000010 -0.000015 37 H 0.601096 0.000054 0.001661 0.001692 38 H 0.000054 0.561644 -0.025486 -0.025425 39 H 0.001661 -0.025486 0.566277 -0.035303 40 H 0.001692 -0.025425 -0.035303 0.564891 Mulliken charges: 1 1 C -0.515487 2 C 0.406317 3 C 0.173414 4 C -0.156799 5 C -0.478990 6 N 0.249686 7 C -0.536084 8 C 1.324893 9 C -0.109964 10 C 0.099292 11 C 0.155107 12 C -0.434188 13 C -0.265137 14 H 0.067508 15 H 0.071028 16 H 0.076284 17 O -0.565092 18 C -0.159245 19 H 0.138374 20 H 0.136190 21 H 0.145278 22 O -0.554398 23 H 0.317922 24 H 0.150406 25 H 0.115363 26 C 0.508721 27 O -0.459545 28 C -0.515733 29 H 0.138929 30 H 0.142764 31 H 0.147126 32 C -0.062387 33 C -0.507351 34 H 0.073375 35 H 0.095495 36 H 0.120479 37 H 0.073205 38 H 0.117376 39 H 0.136780 40 H 0.139086 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122244 2 C 0.406317 3 C 0.246620 4 C -0.036320 5 C -0.478990 6 N 0.249686 7 C -0.270316 8 C 1.324893 9 C -0.109964 10 C 0.099292 11 C 0.231392 12 C -0.363160 13 C -0.197629 17 O -0.565092 18 C 0.260598 22 O -0.236476 26 C 0.508721 27 O -0.459545 28 C -0.086914 32 C 0.033107 33 C -0.433975 Electronic spatial extent (au): = 7430.2249 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6506 Y= 2.5794 Z= 0.0056 Tot= 2.6601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.7204 YY= -122.4241 ZZ= -124.9415 XY= -7.7950 XZ= -2.6259 YZ= 6.3763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9749 YY= -6.7287 ZZ= -9.2462 XY= -7.7950 XZ= -2.6259 YZ= 6.3763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.5722 YYY= 33.8875 ZZZ= 18.6159 XYY= -1.7405 XXY= 29.6807 XXZ= 22.4973 XZZ= -8.6755 YZZ= 3.2222 YYZ= -3.5618 XYZ= -18.7121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7104.0801 YYYY= -1465.1363 ZZZZ= -778.2513 XXXY= -178.1899 XXXZ= -145.6783 YYYX= -81.1681 YYYZ= 52.7316 ZZZX= -33.9266 ZZZY= -9.5622 XXYY= -1450.9651 XXZZ= -1495.5864 YYZZ= -371.1430 XXYZ= 56.4562 YYXZ= -5.7582 ZZXY= -28.6508 N-N= 1.673067678106D+03 E-N=-5.538582142154D+03 KE= 9.372881245609D+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 -0.000947453 0.000109311 -0.013586812 2 6 -0.004034197 0.000566088 -0.057839361 3 6 0.053212196 0.000563260 -0.027440638 4 6 0.059955058 -0.000173267 0.023246937 5 6 0.000782697 0.005331491 0.047404103 6 7 -0.001981162 -0.024145361 0.001622919 7 6 -0.002264935 0.016908340 -0.000482955 8 6 -0.027413670 0.009835603 -0.046203689 9 6 0.024775473 -0.010934607 -0.036005097 10 6 0.028658895 -0.015328656 0.019720034 11 6 0.036155615 -0.012115846 0.060982270 12 6 -0.030895637 0.018327886 0.049249871 13 6 -0.053420214 0.027554566 0.005018100 14 1 0.010664270 -0.006223900 -0.003340282 15 1 0.006805880 -0.003737879 -0.010511171 16 1 -0.001157696 -0.000191456 -0.012008484 17 8 0.003148505 -0.000540061 -0.013839943 18 6 0.008325355 -0.004798690 0.010287081 19 1 -0.014842876 0.007296975 0.000175243 20 1 -0.004356349 -0.012461520 -0.004640295 21 1 0.008026057 0.011473966 -0.002372650 22 8 0.007033332 -0.003340462 -0.013006545 23 1 -0.003760008 0.001650592 0.000721085 24 1 -0.008460458 -0.013355230 0.002125852 25 1 0.011962372 -0.003131229 0.005459232 26 6 -0.000878026 -0.003069116 -0.006447233 27 8 -0.003323683 0.007052317 0.019057905 28 6 0.001156921 -0.013454360 -0.013140752 29 1 0.012949858 -0.001883609 0.005632626 30 1 -0.012950038 0.004044474 0.001937700 31 1 0.003984081 0.017118556 -0.004849951 32 6 -0.054558175 0.002141964 0.027461924 33 6 -0.054563764 -0.000358083 -0.028374436 34 1 0.009921804 0.000087520 0.004016081 35 1 0.010813318 0.000045578 -0.004520730 36 1 -0.011904221 -0.000155143 -0.002524912 37 1 -0.009124932 -0.000071868 0.005195518 38 1 0.012079378 -0.000831281 0.006748301 39 1 -0.005315975 -0.011375929 0.002802098 40 1 -0.004257597 0.011569065 0.002271054 ------------------------------------------------------------------- Cartesian Forces: Max 0.060982270 RMS 0.019523833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055497476 RMS 0.014145055 Search for a local minimum. Step number 1 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00465 0.00536 0.00626 0.00947 0.01047 Eigenvalues --- 0.01370 0.01400 0.01507 0.01832 0.01890 Eigenvalues --- 0.01918 0.02002 0.02189 0.02409 0.02615 Eigenvalues --- 0.02651 0.02746 0.02809 0.02823 0.02830 Eigenvalues --- 0.02834 0.02838 0.02846 0.02850 0.02854 Eigenvalues --- 0.02856 0.02869 0.02877 0.02898 0.04753 Eigenvalues --- 0.06421 0.06989 0.07011 0.07173 0.07236 Eigenvalues --- 0.10172 0.10288 0.10639 0.13456 0.15998 Eigenvalues --- 0.16000 0.16000 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 --- 0.16000 0.21955 0.21999 0.22084 0.22973 Eigenvalues --- 0.23458 0.23997 0.24750 0.24798 0.24913 Eigenvalues --- 0.24989 0.24990 0.24995 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30107 0.30621 Eigenvalues --- 0.31291 0.31977 0.32008 0.32048 0.32079 Eigenvalues --- 0.32105 0.32153 0.32181 0.32197 0.32206 Eigenvalues --- 0.32227 0.32328 0.33194 0.33315 0.33323 Eigenvalues --- 0.33327 0.33359 0.33450 0.33506 0.37434 Eigenvalues --- 0.42151 0.43385 0.47429 0.49731 0.49740 Eigenvalues --- 0.49866 0.49968 0.50397 0.52463 0.53221 Eigenvalues --- 0.55038 0.56017 0.56237 0.56380 0.56405 Eigenvalues --- 0.56715 0.56749 0.57264 1.00443 RFO step: Lambda=-7.03387712D-02 EMin= 4.65486545D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.09509272 RMS(Int)= 0.00152192 Iteration 2 RMS(Cart)= 0.00390983 RMS(Int)= 0.00011821 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00011820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85461 0.00177 0.00000 0.00376 0.00376 2.85837 R2 2.10431 -0.01377 0.00000 -0.02865 -0.02865 2.07566 R3 2.10514 -0.01263 0.00000 -0.02631 -0.02631 2.07883 R4 2.10469 -0.01226 0.00000 -0.02552 -0.02552 2.07917 R5 2.54147 0.05504 0.00000 0.07108 0.07108 2.61255 R6 2.54134 0.05285 0.00000 0.06824 0.06823 2.60958 R7 2.53639 0.05219 0.00000 0.06685 0.06685 2.60324 R8 2.08501 -0.01050 0.00000 -0.02125 -0.02125 2.06376 R9 2.53560 0.05550 0.00000 0.07108 0.07108 2.60668 R10 2.08268 -0.01166 0.00000 -0.02352 -0.02352 2.05915 R11 2.68732 0.01509 0.00000 0.02506 0.02506 2.71237 R12 2.53758 0.05416 0.00000 0.06962 0.06962 2.60720 R13 2.75197 0.01107 0.00000 0.02034 0.02034 2.77231 R14 2.62553 -0.00708 0.00000 -0.01062 -0.01062 2.61491 R15 2.86742 0.00161 0.00000 0.00350 0.00350 2.87092 R16 2.10700 -0.01385 0.00000 -0.02893 -0.02893 2.07808 R17 2.10652 -0.01102 0.00000 -0.02300 -0.02300 2.08352 R18 2.54955 0.04496 0.00000 0.05835 0.05834 2.60789 R19 2.53898 0.05319 0.00000 0.06858 0.06856 2.60754 R20 2.55583 0.04979 0.00000 0.06531 0.06531 2.62114 R21 2.57458 0.01244 0.00000 0.01707 0.01707 2.59165 R22 2.54654 0.04368 0.00000 0.05691 0.05693 2.60346 R23 2.60128 0.00032 0.00000 0.00046 0.00046 2.60174 R24 2.53178 0.05508 0.00000 0.07059 0.07061 2.60239 R25 2.08171 -0.01118 0.00000 -0.02251 -0.02251 2.05920 R26 2.52845 0.05493 0.00000 0.07008 0.07008 2.59853 R27 2.08712 -0.01300 0.00000 -0.02638 -0.02638 2.06074 R28 2.08481 -0.01229 0.00000 -0.02488 -0.02488 2.05994 R29 2.67197 0.00122 0.00000 0.00197 0.00197 2.67394 R30 2.10757 -0.01609 0.00000 -0.03362 -0.03362 2.07394 R31 2.10830 -0.01333 0.00000 -0.02789 -0.02789 2.08041 R32 2.10886 -0.01350 0.00000 -0.02827 -0.02827 2.08059 R33 1.83448 -0.00386 0.00000 -0.00523 -0.00523 1.82925 R34 2.28462 0.01939 0.00000 0.01473 0.01473 2.29935 R35 2.87751 -0.00052 0.00000 -0.00114 -0.00114 2.87637 R36 2.10248 -0.01371 0.00000 -0.02844 -0.02844 2.07404 R37 2.10484 -0.01267 0.00000 -0.02637 -0.02637 2.07847 R38 2.10564 -0.01670 0.00000 -0.03481 -0.03481 2.07083 R39 2.53591 0.05405 0.00000 0.06919 0.06919 2.60510 R40 2.08488 -0.01162 0.00000 -0.02351 -0.02351 2.06138 R41 2.08426 -0.01064 0.00000 -0.02150 -0.02150 2.06276 A1 1.96650 -0.00296 0.00000 -0.01018 -0.01015 1.95635 A2 1.92867 0.00235 0.00000 0.00821 0.00821 1.93688 A3 1.92484 0.00290 0.00000 0.01007 0.01007 1.93491 A4 1.87285 0.00052 0.00000 0.00225 0.00227 1.87512 A5 1.87542 0.00009 0.00000 0.00053 0.00056 1.87597 A6 1.89297 -0.00308 0.00000 -0.01156 -0.01158 1.88139 A7 2.09691 0.00168 0.00000 0.00459 0.00459 2.10151 A8 2.11914 0.00087 0.00000 0.00252 0.00252 2.12166 A9 2.06710 -0.00255 0.00000 -0.00710 -0.00711 2.05999 A10 2.11214 0.00156 0.00000 0.00392 0.00392 2.11606 A11 2.08799 -0.00089 0.00000 -0.00234 -0.00234 2.08564 A12 2.08306 -0.00067 0.00000 -0.00158 -0.00157 2.08148 A13 2.09494 0.00155 0.00000 0.00426 0.00427 2.09920 A14 2.08487 0.00285 0.00000 0.01071 0.01071 2.09558 A15 2.10335 -0.00440 0.00000 -0.01498 -0.01498 2.08837 A16 2.10383 -0.00090 0.00000 -0.00235 -0.00236 2.10147 A17 2.08508 -0.00364 0.00000 -0.00921 -0.00921 2.07587 A18 2.09394 0.00452 0.00000 0.01147 0.01147 2.10541 A19 2.08402 -0.01228 0.00000 -0.03153 -0.03153 2.05250 A20 2.07401 0.01145 0.00000 0.02941 0.02941 2.10342 A21 2.11408 0.00081 0.00000 0.00204 0.00205 2.11613 A22 1.99050 0.01583 0.00000 0.04513 0.04510 2.03560 A23 1.92171 -0.01310 0.00000 -0.05152 -0.05118 1.87053 A24 1.87197 0.00324 0.00000 0.02480 0.02482 1.89680 A25 1.88432 -0.00036 0.00000 -0.00087 -0.00043 1.88389 A26 1.94688 -0.00994 0.00000 -0.02907 -0.02982 1.91706 A27 1.84304 0.00314 0.00000 0.00759 0.00773 1.85078 A28 2.10654 -0.00326 0.00000 -0.00787 -0.00788 2.09866 A29 2.08963 0.00721 0.00000 0.01882 0.01881 2.10844 A30 2.08700 -0.00395 0.00000 -0.01088 -0.01093 2.07607 A31 2.11257 -0.00088 0.00000 -0.00473 -0.00474 2.10783 A32 2.09613 -0.00211 0.00000 -0.00413 -0.00413 2.09200 A33 2.07449 0.00299 0.00000 0.00886 0.00887 2.08336 A34 2.05487 0.01122 0.00000 0.02717 0.02717 2.08204 A35 2.05883 -0.01769 0.00000 -0.04428 -0.04432 2.01452 A36 2.16912 0.00650 0.00000 0.01739 0.01737 2.18649 A37 2.12636 -0.00984 0.00000 -0.02639 -0.02635 2.10001 A38 2.11879 0.00019 0.00000 -0.00358 -0.00360 2.11519 A39 2.03802 0.00965 0.00000 0.02997 0.02995 2.06797 A40 2.08592 0.00110 0.00000 0.00625 0.00627 2.09219 A41 2.10126 -0.00196 0.00000 -0.00814 -0.00815 2.09311 A42 2.09599 0.00086 0.00000 0.00188 0.00187 2.09786 A43 2.09940 0.00235 0.00000 0.00864 0.00863 2.10803 A44 2.10585 -0.00463 0.00000 -0.01656 -0.01656 2.08929 A45 2.07784 0.00228 0.00000 0.00791 0.00792 2.08576 A46 2.07916 -0.00273 0.00000 -0.00695 -0.00695 2.07221 A47 1.88112 -0.00624 0.00000 -0.02157 -0.02151 1.85961 A48 1.92861 0.00383 0.00000 0.01332 0.01334 1.94196 A49 1.92328 0.00389 0.00000 0.01348 0.01350 1.93677 A50 1.88188 0.00196 0.00000 0.00761 0.00767 1.88955 A51 1.89152 0.00175 0.00000 0.00672 0.00679 1.89831 A52 1.95507 -0.00537 0.00000 -0.02008 -0.02010 1.93497 A53 1.89269 -0.00289 0.00000 -0.01023 -0.01023 1.88245 A54 2.14390 -0.00255 0.00000 -0.00652 -0.00652 2.13738 A55 2.08022 -0.01027 0.00000 -0.02619 -0.02619 2.05402 A56 2.05884 0.01281 0.00000 0.03265 0.03265 2.09149 A57 1.94404 0.00336 0.00000 0.01114 0.01114 1.95518 A58 1.93048 0.00424 0.00000 0.01514 0.01519 1.94567 A59 1.93233 -0.01109 0.00000 -0.03864 -0.03853 1.89379 A60 1.91257 -0.00484 0.00000 -0.01838 -0.01843 1.89415 A61 1.86877 0.00393 0.00000 0.01371 0.01378 1.88255 A62 1.87331 0.00436 0.00000 0.01697 0.01712 1.89043 A63 2.09707 0.00194 0.00000 0.00537 0.00537 2.10244 A64 2.09805 -0.00256 0.00000 -0.00832 -0.00833 2.08972 A65 2.08806 0.00062 0.00000 0.00295 0.00295 2.09101 A66 2.10978 0.00114 0.00000 0.00274 0.00274 2.11252 A67 2.09706 -0.00181 0.00000 -0.00577 -0.00577 2.09129 A68 2.07633 0.00067 0.00000 0.00303 0.00303 2.07936 D1 -3.09158 -0.00010 0.00000 -0.00083 -0.00084 -3.09242 D2 0.04113 -0.00000 0.00000 0.00018 0.00018 0.04131 D3 -0.99669 0.00020 0.00000 0.00092 0.00089 -0.99580 D4 2.13602 0.00030 0.00000 0.00193 0.00191 2.13793 D5 1.09612 -0.00026 0.00000 -0.00172 -0.00170 1.09442 D6 -2.05436 -0.00016 0.00000 -0.00071 -0.00068 -2.05504 D7 -3.14149 0.00020 0.00000 0.00172 0.00172 -3.13977 D8 -0.00029 0.00004 0.00000 0.00042 0.00042 0.00013 D9 0.00873 0.00009 0.00000 0.00069 0.00069 0.00941 D10 -3.13325 -0.00007 0.00000 -0.00061 -0.00061 -3.13387 D11 -3.13981 -0.00002 0.00000 -0.00019 -0.00019 -3.14000 D12 -0.00113 -0.00028 0.00000 -0.00227 -0.00226 -0.00339 D13 -0.00696 0.00010 0.00000 0.00086 0.00086 -0.00610 D14 3.13172 -0.00015 0.00000 -0.00121 -0.00121 3.13051 D15 0.00586 -0.00012 0.00000 -0.00101 -0.00101 0.00485 D16 3.13942 -0.00009 0.00000 -0.00065 -0.00065 3.13877 D17 -3.13534 0.00004 0.00000 0.00028 0.00028 -3.13506 D18 -0.00178 0.00007 0.00000 0.00064 0.00064 -0.00114 D19 -3.13585 0.00037 0.00000 0.00349 0.00347 -3.13238 D20 -0.02221 0.00002 0.00000 -0.00009 -0.00009 -0.02230 D21 0.01386 0.00031 0.00000 0.00301 0.00299 0.01686 D22 3.12750 -0.00005 0.00000 -0.00058 -0.00057 3.12693 D23 1.29765 0.00063 0.00000 0.00627 0.00628 1.30394 D24 -2.00142 0.00054 0.00000 0.00593 0.00589 -1.99553 D25 -1.81584 0.00113 0.00000 0.01021 0.01024 -1.80560 D26 1.16827 0.00103 0.00000 0.00986 0.00985 1.17812 D27 0.02398 0.00018 0.00000 0.00164 0.00163 0.02561 D28 -3.11448 0.00025 0.00000 0.00223 0.00223 -3.11225 D29 3.13777 -0.00027 0.00000 -0.00215 -0.00216 3.13561 D30 -0.00069 -0.00019 0.00000 -0.00156 -0.00157 -0.00225 D31 -2.56072 0.00216 0.00000 0.02717 0.02778 -2.53294 D32 -0.43957 0.00302 0.00000 0.01923 0.01914 -0.42043 D33 1.55758 0.00183 0.00000 0.01550 0.01501 1.57259 D34 0.74207 0.00131 0.00000 0.02508 0.02568 0.76774 D35 2.86321 0.00217 0.00000 0.01715 0.01704 2.88025 D36 -1.42282 0.00098 0.00000 0.01342 0.01291 -1.40991 D37 -2.92511 0.00195 0.00000 0.01319 0.01321 -2.91190 D38 0.23997 0.00215 0.00000 0.01609 0.01606 0.25602 D39 0.05619 0.00066 0.00000 0.00977 0.00980 0.06599 D40 -3.06192 0.00086 0.00000 0.01267 0.01265 -3.04926 D41 1.13819 -0.00431 0.00000 -0.02135 -0.02108 1.11711 D42 -1.99708 -0.00581 0.00000 -0.03491 -0.03469 -2.03176 D43 -1.00351 0.00215 0.00000 0.01515 0.01519 -0.98832 D44 2.14441 0.00065 0.00000 0.00159 0.00158 2.14599 D45 -3.02096 0.00404 0.00000 0.02246 0.02222 -2.99873 D46 0.12696 0.00253 0.00000 0.00890 0.00862 0.13558 D47 -3.13110 -0.00092 0.00000 -0.00838 -0.00830 -3.13940 D48 0.00946 -0.00062 0.00000 -0.00612 -0.00609 0.00337 D49 0.00418 0.00062 0.00000 0.00527 0.00516 0.00934 D50 -3.13845 0.00092 0.00000 0.00753 0.00738 -3.13107 D51 3.12066 0.00149 0.00000 0.01278 0.01281 3.13346 D52 -0.00565 0.00154 0.00000 0.01366 0.01368 0.00803 D53 -0.01468 -0.00000 0.00000 -0.00064 -0.00064 -0.01532 D54 -3.14099 0.00006 0.00000 0.00024 0.00024 -3.14075 D55 0.01446 -0.00070 0.00000 -0.00649 -0.00650 0.00796 D56 3.12835 0.00067 0.00000 0.00442 0.00424 3.13259 D57 -3.12611 -0.00100 0.00000 -0.00871 -0.00869 -3.13480 D58 -0.01222 0.00038 0.00000 0.00219 0.00205 -0.01018 D59 -3.13109 -0.00008 0.00000 -0.00055 -0.00054 -3.13163 D60 0.00949 0.00021 0.00000 0.00165 0.00163 0.01113 D61 -0.02346 0.00045 0.00000 0.00384 0.00386 -0.01961 D62 3.12455 0.00037 0.00000 0.00382 0.00388 3.12843 D63 -3.13544 -0.00061 0.00000 -0.00677 -0.00699 3.14076 D64 0.01257 -0.00069 0.00000 -0.00679 -0.00696 0.00561 D65 -2.96688 -0.00140 0.00000 -0.01168 -0.01158 -2.97846 D66 0.14504 0.00011 0.00000 0.00007 -0.00003 0.14501 D67 0.01351 0.00002 0.00000 0.00035 0.00032 0.01383 D68 -3.13466 -0.00027 0.00000 -0.00173 -0.00171 -3.13637 D69 -3.13422 0.00007 0.00000 0.00027 0.00019 -3.13404 D70 0.00079 -0.00022 0.00000 -0.00181 -0.00184 -0.00105 D71 0.00606 -0.00034 0.00000 -0.00222 -0.00218 0.00388 D72 3.13261 -0.00046 0.00000 -0.00330 -0.00327 3.12935 D73 -3.12898 -0.00005 0.00000 -0.00010 -0.00010 -3.12908 D74 -0.00242 -0.00016 0.00000 -0.00118 -0.00119 -0.00362 D75 3.09293 -0.00032 0.00000 -0.00277 -0.00277 3.09016 D76 -1.13798 0.00049 0.00000 0.00110 0.00103 -1.13695 D77 1.03203 -0.00094 0.00000 -0.00572 -0.00565 1.02638 D78 -1.22059 -0.00032 0.00000 -0.00420 -0.00426 -1.22485 D79 0.91095 -0.00121 0.00000 -0.00940 -0.00934 0.90161 D80 2.98524 -0.00014 0.00000 -0.00323 -0.00328 2.98196 D81 1.94334 0.00006 0.00000 -0.00095 -0.00098 1.94236 D82 -2.20830 -0.00083 0.00000 -0.00616 -0.00606 -2.21437 D83 -0.13401 0.00024 0.00000 0.00001 -0.00001 -0.13401 D84 -0.00939 -0.00026 0.00000 -0.00211 -0.00211 -0.01150 D85 3.13508 -0.00001 0.00000 -0.00004 -0.00004 3.13504 D86 3.12909 -0.00034 0.00000 -0.00272 -0.00273 3.12636 D87 -0.00963 -0.00009 0.00000 -0.00065 -0.00066 -0.01028 Item Value Threshold Converged? Maximum Force 0.055497 0.000450 NO RMS Force 0.014145 0.000300 NO Maximum Displacement 0.267862 0.001800 NO RMS Displacement 0.095910 0.001200 NO Predicted change in Energy=-3.739878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066534 0.078780 -0.071418 2 6 0 0.027013 0.033685 1.439977 3 6 0 1.200277 -0.018227 2.169404 4 6 0 1.184267 -0.061955 3.546193 5 6 0 -0.014773 -0.060421 4.228131 6 7 0 -0.034514 -0.094512 5.662917 7 6 0 0.317600 1.137713 6.376958 8 6 0 1.069750 0.974524 7.686798 9 6 0 2.334102 0.421540 7.698098 10 6 0 3.029561 0.265072 8.887954 11 6 0 2.441277 0.659945 10.069492 12 6 0 1.185568 1.225325 10.065991 13 6 0 0.508266 1.381958 8.879576 14 1 0 -0.490055 1.819658 8.885051 15 1 0 0.728016 1.540034 11.004493 16 1 0 2.954616 0.540064 11.023179 17 8 0 4.276058 -0.308136 8.773024 18 6 0 4.962843 -0.684560 9.951508 19 1 0 5.897028 -1.162340 9.629799 20 1 0 5.217787 0.194570 10.563168 21 1 0 4.375958 -1.411088 10.534541 22 8 0 2.915038 0.021584 6.521918 23 1 0 3.786357 -0.344763 6.730752 24 1 0 0.942642 1.737969 5.699984 25 1 0 -0.601113 1.724087 6.543558 26 6 0 -0.551490 -1.189443 6.332713 27 8 0 -0.802795 -1.168004 7.523048 28 6 0 -0.773207 -2.466597 5.534877 29 1 0 -1.601306 -2.367638 4.821406 30 1 0 0.131679 -2.758143 4.981780 31 1 0 -1.025194 -3.273219 6.232531 32 6 0 -1.190845 0.012379 3.510459 33 6 0 -1.167477 0.052028 2.132668 34 1 0 -2.111086 0.103311 1.586332 35 1 0 -2.145357 0.042242 4.037652 36 1 0 2.120533 -0.105201 4.101970 37 1 0 2.158849 -0.026383 1.646197 38 1 0 -0.937269 0.167558 -0.508415 39 1 0 0.656848 0.937295 -0.424455 40 1 0 0.524833 -0.834746 -0.478820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512584 0.000000 3 C 2.513179 1.382501 0.000000 4 C 3.788964 2.405105 1.377576 0.000000 5 C 4.302571 2.790055 2.390917 1.379398 0.000000 6 N 5.737843 4.225334 3.706098 2.442746 1.435327 7 C 6.539566 5.067258 4.451834 3.194298 2.482630 8 C 7.873927 6.402754 5.607515 4.269896 3.769573 9 C 8.100910 6.681106 5.660867 4.335228 4.217839 10 C 9.438463 8.033753 6.968891 5.660959 5.575649 11 C 10.431453 8.982728 8.025670 6.682413 6.377507 12 C 10.263229 8.784668 7.993918 6.645664 6.097095 13 C 9.056141 7.576086 6.889543 5.566581 4.897955 14 H 9.141050 7.673734 7.164842 5.903154 5.044551 15 H 11.191454 9.707753 8.983875 7.642040 7.002305 16 H 11.473617 10.033197 9.043159 7.707261 7.439793 17 O 9.802753 8.482029 7.290560 6.077790 6.255289 18 C 11.181037 9.865316 8.669605 7.462797 7.610733 19 H 11.386337 10.146957 8.889654 7.773752 8.083417 20 H 11.817074 10.497744 9.308111 8.097717 8.220547 21 H 11.544575 10.183898 9.055413 7.800260 7.802154 22 O 7.182572 5.845251 4.678287 3.443470 3.721824 23 H 7.764406 6.501400 5.253602 4.122168 4.559885 24 H 6.068736 4.678741 3.951657 2.817254 2.513404 25 H 6.849139 5.412813 5.041219 3.919403 2.981521 26 C 6.557685 5.076374 4.666216 3.471134 2.447860 27 O 7.745071 6.255909 5.830590 4.581171 3.564294 28 C 6.214070 4.864152 4.606036 3.683595 2.841213 29 H 5.718950 4.455541 4.516826 3.834288 2.862222 30 H 5.795446 4.511056 4.069213 3.230833 2.804842 31 H 7.222711 5.917038 5.661863 4.733957 3.919265 32 C 3.796743 2.402193 2.741684 2.376543 1.379673 33 C 2.526162 1.380929 2.369081 2.746223 2.394230 34 H 2.736926 2.144233 3.364501 3.837671 3.376453 35 H 4.666718 3.386323 3.832398 3.367311 2.141544 36 H 4.655098 3.389443 2.142253 1.089657 2.139498 37 H 2.709067 2.142629 1.092095 2.135664 3.375229 38 H 1.098394 2.178071 3.431376 4.581860 4.830926 39 H 1.100069 2.165481 2.817169 4.128282 4.805525 40 H 1.100248 2.164204 2.852371 4.151240 4.800640 6 7 8 9 10 6 N 0.000000 7 C 1.467044 0.000000 8 C 2.541325 1.519224 0.000000 9 C 3.165219 2.514875 1.380038 0.000000 10 C 4.463039 3.797543 2.405609 1.387048 0.000000 11 C 5.110445 4.286382 2.767178 2.385756 1.377692 12 C 4.755800 3.790780 2.395177 2.751748 2.389596 13 C 3.580707 2.521727 1.379849 2.377387 2.757614 14 H 3.775409 2.721744 2.140807 3.367410 3.847654 15 H 5.637874 4.663088 3.382851 3.842238 3.376741 16 H 6.170088 5.375724 3.856541 3.384560 2.154165 17 O 5.319721 4.847783 3.620154 2.336469 1.376783 18 C 6.611637 6.138108 4.799755 3.634776 2.402193 19 H 7.215234 6.855745 5.625305 4.351389 3.287888 20 H 7.189067 6.513501 5.107645 4.071336 2.756745 21 H 6.702115 6.344458 4.973107 3.946277 2.708052 22 O 3.074283 2.830802 2.381204 1.371442 2.381287 23 H 3.975167 3.788823 3.167727 1.905787 2.366042 24 H 2.077064 1.099672 2.132238 2.767961 4.085071 25 H 2.098539 1.102554 2.158848 3.412489 4.561437 26 C 1.383750 2.484538 3.024024 3.575777 4.633443 27 O 2.280948 2.808049 2.850204 3.520996 4.313192 28 C 2.487740 3.858758 4.457417 4.761957 5.759009 29 H 2.886188 4.288290 5.149277 5.616254 6.701709 30 H 2.754359 4.142316 4.704243 4.726461 5.726756 31 H 3.377881 4.613055 4.954493 5.204228 6.000983 32 C 2.445732 3.429081 4.845392 5.488988 6.840550 33 C 3.710490 4.625814 6.058427 6.585712 7.955777 34 H 4.579283 5.469789 6.934869 7.564036 8.931186 35 H 2.667555 3.569113 4.952003 5.797265 7.096115 36 H 2.660995 3.157684 3.888566 3.640770 4.885598 37 H 4.577064 5.208206 6.219068 6.070985 7.299734 38 H 6.242515 7.065710 8.475898 8.838170 10.199853 39 H 6.212785 6.812816 8.121841 8.309937 9.633411 40 H 6.211421 7.136892 8.381391 8.468394 9.758059 11 12 13 14 15 11 C 0.000000 12 C 1.377124 0.000000 13 C 2.381960 1.375083 0.000000 14 H 3.367572 2.134376 1.090071 0.000000 15 H 2.141039 1.090496 2.142091 2.460472 0.000000 16 H 1.089682 2.124928 3.359828 4.251436 2.440909 17 O 2.446310 3.684345 4.130863 5.220718 4.580807 18 C 2.860054 4.234215 5.026211 6.094468 4.898098 19 H 3.931446 5.299912 6.006250 7.088144 5.992604 20 H 2.858198 4.191471 5.140424 6.167369 4.707769 21 H 2.872009 4.165189 5.049659 6.069317 4.715661 22 O 3.635552 4.123168 3.633417 4.517979 5.213659 23 H 3.737093 4.511441 4.283093 5.254848 5.583079 24 H 4.743484 4.402708 3.228812 3.493415 5.312538 25 H 4.777106 3.981021 2.608592 2.346073 4.658369 26 C 5.132291 4.773452 3.771166 3.946251 5.559920 27 O 4.511073 4.018479 3.171963 3.298330 4.668759 28 C 6.377374 6.164259 5.257429 5.447552 6.944312 29 H 7.283621 6.941306 5.914262 5.939826 7.676341 30 H 6.549991 6.544303 5.698689 6.048003 7.423141 31 H 6.496804 6.310292 5.570369 5.767116 7.000912 32 C 7.525461 7.077682 5.795700 5.713458 7.885195 33 C 8.739899 8.357695 7.077965 7.012709 9.193277 34 H 9.643539 9.166868 7.854129 7.671042 9.941148 35 H 7.602754 6.988249 5.681618 5.421855 7.683523 36 H 6.024918 6.181748 5.257048 5.779110 7.231233 37 H 8.455927 8.567787 7.551795 7.926258 9.595762 38 H 11.115266 10.837130 9.575944 9.548123 11.713408 39 H 10.648194 10.507710 9.315835 9.421298 11.445052 40 H 10.824682 10.764456 9.617360 9.785599 11.728058 16 17 18 19 20 16 H 0.000000 17 O 2.743876 0.000000 18 C 2.584794 1.414989 0.000000 19 H 3.673891 2.022689 1.097484 0.000000 20 H 2.335149 2.084270 1.100906 1.781502 0.000000 21 H 2.462920 2.080727 1.101002 1.787201 1.813184 22 O 4.531196 2.651145 4.056382 4.466863 4.654490 23 H 4.460901 2.100481 3.445700 3.678021 4.126412 24 H 5.815447 4.974111 6.332940 6.957096 6.656538 25 H 5.840558 5.734741 6.955093 7.751270 7.235764 26 C 6.106099 5.480606 6.615017 7.242575 7.286755 27 O 5.411705 5.300619 6.274848 7.023251 6.880868 28 C 7.284101 6.374922 7.455506 7.934829 8.261811 29 H 8.226369 7.375652 8.499339 8.988793 9.275385 30 H 7.439465 6.127964 7.234507 7.575613 8.107952 31 H 7.302761 6.584003 7.509230 7.994648 8.351932 32 C 8.596758 7.595021 8.935363 9.437385 9.531236 33 C 9.811779 8.593958 9.962813 10.372506 10.576636 34 H 10.719429 9.623587 10.983505 11.420557 11.588972 35 H 8.663437 7.986306 9.275152 9.869300 9.839789 36 H 7.001085 5.148418 6.529279 6.777636 7.171465 37 H 9.427719 7.440001 8.790550 8.888323 9.429649 38 H 12.176337 10.655993 12.039412 12.298766 12.667494 39 H 11.682716 9.962098 11.350446 11.530654 11.919801 40 H 11.835959 9.997281 11.336236 11.452160 12.041960 21 22 23 24 25 21 H 0.000000 22 O 4.504217 0.000000 23 H 3.994181 0.967997 0.000000 24 H 6.713952 2.740785 3.672461 0.000000 25 H 7.108340 3.906700 4.854388 1.759258 0.000000 26 C 6.479523 3.676847 4.437210 3.347016 2.921571 27 O 5.995636 4.029847 4.729247 3.848998 3.060109 28 C 7.254284 4.557242 5.169326 4.544202 4.313802 29 H 8.323616 5.384932 6.063378 4.909132 4.550649 30 H 7.117696 4.224452 4.715928 4.624770 4.802762 31 H 7.151730 5.144404 5.654653 5.409989 5.024903 32 C 9.074870 5.091881 5.938887 3.510477 3.532339 33 C 10.171619 5.994445 6.770546 4.474454 4.751053 34 H 11.155517 7.044758 7.838728 5.377684 5.429643 35 H 9.319296 5.637340 6.525933 3.895456 3.390112 36 H 6.940478 2.550188 3.121355 2.708939 4.088399 37 H 9.264752 4.934245 5.348163 4.585333 5.887757 38 H 12.355945 8.017928 8.659138 6.674165 7.229531 39 H 11.808737 7.361389 7.914195 6.183163 7.124234 40 H 11.681500 7.446927 7.928150 6.706045 7.558385 26 27 28 29 30 26 C 0.000000 27 O 1.216763 0.000000 28 C 1.522111 2.374877 0.000000 29 H 2.185018 3.061962 1.097534 0.000000 30 H 2.180036 3.140036 1.099880 1.783663 0.000000 31 H 2.139288 2.479279 1.095836 1.772923 1.779898 32 C 3.133411 4.200566 3.227694 2.748006 3.404357 33 C 4.422789 5.538742 4.251346 3.643117 4.207410 34 H 5.160589 6.210673 4.897484 4.102580 4.974633 35 H 3.053648 3.926214 3.227809 2.591868 3.730741 36 H 3.645750 4.623761 4.000393 4.414555 3.430408 37 H 5.537334 6.679222 5.447332 5.449972 4.764246 38 H 6.985078 8.142862 6.594473 5.939290 6.312260 39 H 7.186265 8.350188 7.010362 6.598552 6.569584 40 H 6.905162 8.118100 6.364935 5.912920 5.802773 31 32 33 34 35 31 H 0.000000 32 C 4.269926 0.000000 33 C 5.280756 1.378559 0.000000 34 H 5.845278 2.134801 1.091563 0.000000 35 H 4.130925 1.090833 2.141333 2.452320 0.000000 36 H 4.946840 3.365848 3.835867 4.927322 4.268922 37 H 6.458679 3.833722 3.362624 4.272323 4.924424 38 H 7.568820 4.029855 2.653614 2.402070 4.705519 39 H 8.054387 4.444433 3.263546 3.521398 5.344517 40 H 7.306913 4.424424 3.235762 3.477481 5.319543 36 37 38 39 40 36 H 0.000000 37 H 2.457336 0.000000 38 H 5.538972 3.777025 0.000000 39 H 4.870082 2.733548 1.772217 0.000000 40 H 4.905317 2.799850 1.772917 1.777783 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.999393 1.520805 -0.357397 2 6 0 4.629511 0.885985 -0.266089 3 6 0 3.500966 1.673245 -0.132237 4 6 0 2.245356 1.113226 -0.045418 5 6 0 2.090712 -0.256899 -0.085195 6 7 0 0.782847 -0.842930 -0.006328 7 6 0 -0.071694 -0.760568 -1.195947 8 6 0 -1.562057 -0.592910 -0.953559 9 6 0 -2.042497 0.544912 -0.337895 10 6 0 -3.400735 0.708145 -0.108887 11 6 0 -4.273566 -0.285479 -0.494778 12 6 0 -3.804294 -1.418034 -1.122135 13 6 0 -2.456362 -1.565951 -1.350288 14 1 0 -2.090282 -2.470017 -1.837018 15 1 0 -4.501464 -2.198312 -1.429220 16 1 0 -5.345150 -0.194931 -0.318952 17 8 0 -3.757267 1.878764 0.522040 18 6 0 -5.090855 2.031179 0.969819 19 1 0 -5.139406 2.999943 1.483248 20 1 0 -5.795850 2.052980 0.124538 21 1 0 -5.359681 1.237802 1.684306 22 8 0 -1.171446 1.529505 0.052873 23 1 0 -1.687846 2.234702 0.468862 24 1 0 0.274576 0.100729 -1.785474 25 1 0 0.107849 -1.650231 -1.821958 26 6 0 0.424957 -1.618704 1.082182 27 8 0 -0.570135 -2.318909 1.086216 28 6 0 1.307359 -1.549754 2.320502 29 1 0 2.283205 -2.024862 2.157475 30 1 0 1.473628 -0.510263 2.639168 31 1 0 0.805528 -2.083624 3.135367 32 6 0 3.208543 -1.050683 -0.239662 33 6 0 4.462380 -0.483649 -0.322074 34 1 0 5.332543 -1.132416 -0.437954 35 1 0 3.098420 -2.134241 -0.300419 36 1 0 1.369018 1.751791 0.062373 37 1 0 3.604768 2.759680 -0.092819 38 1 0 6.791001 0.774837 -0.510226 39 1 0 6.049228 2.230885 -1.196120 40 1 0 6.238057 2.071972 0.564449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6520042 0.1605034 0.1457871 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1650.2668842509 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.52D-06 NBF= 681 NBsUse= 677 1.00D-06 EigRej= 9.45D-07 NBFU= 677 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999956 -0.009144 -0.001843 -0.000247 Ang= -1.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.954895836 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695137 0.000101784 -0.003151971 2 6 -0.001100647 0.001089772 -0.016836134 3 6 0.014625942 0.000332381 -0.005476744 4 6 0.017587616 -0.001250918 0.004916991 5 6 0.000559668 0.002379802 0.013421353 6 7 -0.000847089 -0.012563782 -0.002865696 7 6 -0.000582858 0.010820271 0.002077561 8 6 -0.009703373 -0.001538579 -0.016102946 9 6 0.007739107 -0.003195818 -0.011175012 10 6 0.006133786 -0.004607210 0.007767344 11 6 0.012742747 -0.002761764 0.018609828 12 6 -0.009945882 0.006970550 0.009694523 13 6 -0.013194731 0.008169722 0.004413403 14 1 0.003689437 -0.003052038 -0.001474308 15 1 0.002478929 -0.001672800 -0.004127699 16 1 -0.000473091 -0.000536416 -0.005361034 17 8 -0.001283652 0.000790464 -0.006645909 18 6 0.005791430 -0.002591800 0.004388194 19 1 -0.005169274 0.002446905 0.000247198 20 1 -0.002612117 -0.004172338 -0.001056718 21 1 0.002090300 0.004662004 -0.000874691 22 8 0.000364879 0.000009678 -0.001673780 23 1 -0.000756946 0.000380538 0.001029481 24 1 -0.003539289 -0.005048296 0.000520277 25 1 0.004428505 -0.002042212 0.003097982 26 6 -0.001195340 -0.000259988 -0.002631802 27 8 -0.000681616 0.004020558 0.005500718 28 6 0.001233699 -0.006169880 -0.003768385 29 1 0.004738074 -0.000001660 0.001697248 30 1 -0.005078784 0.002659751 0.000155791 31 1 0.001303698 0.005998257 -0.000777780 32 6 -0.015018091 0.001173364 0.007448029 33 6 -0.014403140 0.000177848 -0.007544950 34 1 0.004021472 -0.000067772 0.001830996 35 1 0.004140470 -0.000158969 -0.001572027 36 1 -0.004669512 0.000017124 -0.000862878 37 1 -0.003799577 -0.000020020 0.002183203 38 1 0.003822770 -0.000518910 0.002997158 39 1 -0.001635163 -0.004091243 0.000977366 40 1 -0.001107220 0.004121639 0.001005823 ------------------------------------------------------------------- Cartesian Forces: Max 0.018609828 RMS 0.005973955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015334941 RMS 0.003787488 Search for a local minimum. Step number 2 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.74D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3465D-01 Trust test= 9.62D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00536 0.00626 0.00949 0.01032 Eigenvalues --- 0.01381 0.01400 0.01507 0.01835 0.01881 Eigenvalues --- 0.01912 0.02002 0.02189 0.02406 0.02619 Eigenvalues --- 0.02651 0.02746 0.02808 0.02823 0.02831 Eigenvalues --- 0.02834 0.02838 0.02846 0.02851 0.02854 Eigenvalues --- 0.02856 0.02870 0.02877 0.02898 0.04526 Eigenvalues --- 0.06401 0.06904 0.07030 0.07158 0.07338 Eigenvalues --- 0.10063 0.10654 0.10686 0.13701 0.15931 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 --- 0.16075 0.21999 0.22060 0.22240 0.22967 Eigenvalues --- 0.23399 0.24024 0.24463 0.24832 0.24917 Eigenvalues --- 0.24922 0.24988 0.24996 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25254 0.30101 0.30560 Eigenvalues --- 0.31246 0.31934 0.31992 0.32022 0.32062 Eigenvalues --- 0.32095 0.32159 0.32169 0.32190 0.32208 Eigenvalues --- 0.32227 0.32324 0.33111 0.33250 0.33320 Eigenvalues --- 0.33325 0.33351 0.33435 0.33491 0.37420 Eigenvalues --- 0.42278 0.43365 0.47303 0.49725 0.49914 Eigenvalues --- 0.50173 0.50203 0.50691 0.52438 0.53222 Eigenvalues --- 0.55008 0.56082 0.56221 0.56351 0.56504 Eigenvalues --- 0.56694 0.57059 0.59548 1.00356 RFO step: Lambda=-3.60953413D-03 EMin= 4.65520533D-03 Quartic linear search produced a step of 0.41301. Iteration 1 RMS(Cart)= 0.19270138 RMS(Int)= 0.00420490 Iteration 2 RMS(Cart)= 0.01169333 RMS(Int)= 0.00012914 Iteration 3 RMS(Cart)= 0.00002252 RMS(Int)= 0.00012888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85837 -0.00183 0.00155 -0.01019 -0.00863 2.84974 R2 2.07566 -0.00473 -0.01183 -0.00499 -0.01682 2.05884 R3 2.07883 -0.00438 -0.01087 -0.00479 -0.01566 2.06317 R4 2.07917 -0.00426 -0.01054 -0.00465 -0.01519 2.06398 R5 2.61255 0.01418 0.02936 -0.00152 0.02783 2.64038 R6 2.60958 0.01291 0.02818 -0.00327 0.02492 2.63449 R7 2.60324 0.01141 0.02761 -0.00649 0.02112 2.62436 R8 2.06376 -0.00438 -0.00878 -0.00691 -0.01568 2.04808 R9 2.60668 0.01415 0.02936 -0.00199 0.02737 2.63406 R10 2.05915 -0.00445 -0.00972 -0.00591 -0.01563 2.04352 R11 2.71237 0.00077 0.01035 -0.01069 -0.00034 2.71203 R12 2.60720 0.01238 0.02876 -0.00552 0.02324 2.63044 R13 2.77231 0.00375 0.00840 0.00313 0.01153 2.78384 R14 2.61491 -0.00498 -0.00439 -0.00912 -0.01350 2.60141 R15 2.87092 -0.00299 0.00144 -0.01550 -0.01406 2.85686 R16 2.07808 -0.00509 -0.01195 -0.00649 -0.01844 2.05964 R17 2.08352 -0.00431 -0.00950 -0.00629 -0.01579 2.06773 R18 2.60789 0.01103 0.02409 -0.00269 0.02145 2.62934 R19 2.60754 0.01352 0.02832 -0.00210 0.02622 2.63376 R20 2.62114 0.01263 0.02697 -0.00182 0.02519 2.64633 R21 2.59165 0.00027 0.00705 -0.00818 -0.00113 2.59052 R22 2.60346 0.00925 0.02351 -0.00620 0.01730 2.62076 R23 2.60174 -0.00121 0.00019 -0.00366 -0.00347 2.59828 R24 2.60239 0.01533 0.02916 0.00120 0.03032 2.63271 R25 2.05920 -0.00486 -0.00930 -0.00811 -0.01740 2.04180 R26 2.59853 0.01184 0.02894 -0.00732 0.02159 2.62013 R27 2.06074 -0.00508 -0.01090 -0.00712 -0.01802 2.04272 R28 2.05994 -0.00461 -0.01027 -0.00591 -0.01619 2.04375 R29 2.67394 0.00221 0.00081 0.00608 0.00689 2.68084 R30 2.07394 -0.00554 -0.01389 -0.00593 -0.01982 2.05412 R31 2.08041 -0.00452 -0.01152 -0.00464 -0.01616 2.06425 R32 2.08059 -0.00465 -0.01168 -0.00502 -0.01670 2.06389 R33 1.82925 -0.00060 -0.00216 0.00114 -0.00102 1.82823 R34 2.29935 0.00559 0.00608 0.00035 0.00643 2.30578 R35 2.87637 -0.00099 -0.00047 -0.00398 -0.00445 2.87192 R36 2.07404 -0.00468 -0.01174 -0.00483 -0.01658 2.05746 R37 2.07847 -0.00496 -0.01089 -0.00725 -0.01814 2.06033 R38 2.07083 -0.00521 -0.01438 -0.00380 -0.01817 2.05266 R39 2.60510 0.01262 0.02858 -0.00482 0.02376 2.62886 R40 2.06138 -0.00439 -0.00971 -0.00571 -0.01542 2.04596 R41 2.06276 -0.00440 -0.00888 -0.00681 -0.01569 2.04707 A1 1.95635 -0.00186 -0.00419 -0.00912 -0.01329 1.94306 A2 1.93688 0.00075 0.00339 0.00134 0.00473 1.94161 A3 1.93491 0.00101 0.00416 0.00213 0.00630 1.94121 A4 1.87512 0.00075 0.00094 0.00641 0.00737 1.88249 A5 1.87597 0.00052 0.00023 0.00469 0.00495 1.88093 A6 1.88139 -0.00117 -0.00478 -0.00515 -0.00995 1.87144 A7 2.10151 0.00093 0.00190 0.00265 0.00454 2.10605 A8 2.12166 -0.00034 0.00104 -0.00322 -0.00218 2.11948 A9 2.05999 -0.00059 -0.00294 0.00060 -0.00234 2.05766 A10 2.11606 0.00034 0.00162 0.00003 0.00165 2.11770 A11 2.08564 -0.00007 -0.00097 0.00108 0.00010 2.08575 A12 2.08148 -0.00027 -0.00065 -0.00112 -0.00177 2.07971 A13 2.09920 -0.00013 0.00176 -0.00311 -0.00135 2.09785 A14 2.09558 0.00176 0.00442 0.00862 0.01304 2.10863 A15 2.08837 -0.00163 -0.00619 -0.00548 -0.01167 2.07670 A16 2.10147 -0.00043 -0.00097 -0.00117 -0.00216 2.09932 A17 2.07587 0.00003 -0.00380 0.00519 0.00137 2.07724 A18 2.10541 0.00040 0.00474 -0.00421 0.00052 2.10593 A19 2.05250 -0.00436 -0.01302 -0.00748 -0.02051 2.03199 A20 2.10342 0.00726 0.01215 0.02394 0.03603 2.13944 A21 2.11613 -0.00293 0.00085 -0.01813 -0.01728 2.09885 A22 2.03560 0.00182 0.01863 -0.01646 0.00205 2.03765 A23 1.87053 -0.00380 -0.02114 -0.01435 -0.03529 1.83524 A24 1.89680 0.00239 0.01025 0.01662 0.02699 1.92379 A25 1.88389 0.00130 -0.00018 0.00714 0.00700 1.89088 A26 1.91706 -0.00295 -0.01232 -0.00441 -0.01710 1.89996 A27 1.85078 0.00118 0.00319 0.01397 0.01746 1.86824 A28 2.09866 0.00067 -0.00325 0.00835 0.00458 2.10324 A29 2.10844 0.00138 0.00777 -0.00251 0.00476 2.11319 A30 2.07607 -0.00205 -0.00452 -0.00614 -0.01094 2.06513 A31 2.10783 -0.00003 -0.00196 0.00132 -0.00050 2.10733 A32 2.09200 0.00012 -0.00171 0.00351 0.00172 2.09372 A33 2.08336 -0.00009 0.00366 -0.00484 -0.00127 2.08209 A34 2.08204 0.00393 0.01122 0.00668 0.01780 2.09984 A35 2.01452 -0.00586 -0.01830 -0.00771 -0.02625 1.98826 A36 2.18649 0.00194 0.00717 0.00153 0.00844 2.19493 A37 2.10001 -0.00417 -0.01088 -0.01039 -0.02125 2.07875 A38 2.11519 -0.00036 -0.00149 -0.00605 -0.00755 2.10764 A39 2.06797 0.00453 0.01237 0.01645 0.02881 2.09679 A40 2.09219 0.00124 0.00259 0.00596 0.00855 2.10074 A41 2.09311 -0.00110 -0.00337 -0.00421 -0.00759 2.08552 A42 2.09786 -0.00014 0.00077 -0.00178 -0.00102 2.09684 A43 2.10803 0.00109 0.00356 0.00272 0.00634 2.11437 A44 2.08929 -0.00219 -0.00684 -0.00838 -0.01525 2.07404 A45 2.08576 0.00110 0.00327 0.00562 0.00886 2.09462 A46 2.07221 -0.00254 -0.00287 -0.01030 -0.01317 2.05904 A47 1.85961 -0.00161 -0.00888 0.00212 -0.00674 1.85287 A48 1.94196 0.00064 0.00551 -0.00404 0.00146 1.94342 A49 1.93677 0.00078 0.00557 -0.00315 0.00242 1.93919 A50 1.88955 0.00149 0.00317 0.01194 0.01514 1.90469 A51 1.89831 0.00127 0.00280 0.01015 0.01298 1.91128 A52 1.93497 -0.00247 -0.00830 -0.01541 -0.02374 1.91123 A53 1.88245 -0.00217 -0.00423 -0.01270 -0.01693 1.86553 A54 2.13738 -0.00343 -0.00269 -0.01564 -0.01842 2.11896 A55 2.05402 -0.00207 -0.01082 0.00282 -0.00809 2.04593 A56 2.09149 0.00549 0.01348 0.01227 0.02565 2.11714 A57 1.95518 0.00053 0.00460 -0.00527 -0.00068 1.95450 A58 1.94567 0.00087 0.00627 -0.00249 0.00381 1.94949 A59 1.89379 -0.00437 -0.01591 -0.01090 -0.02675 1.86704 A60 1.89415 -0.00173 -0.00761 -0.01161 -0.01925 1.87489 A61 1.88255 0.00222 0.00569 0.01285 0.01855 1.90110 A62 1.89043 0.00265 0.00707 0.01897 0.02615 1.91658 A63 2.10244 -0.00004 0.00222 -0.00346 -0.00124 2.10120 A64 2.08972 -0.00062 -0.00344 -0.00053 -0.00396 2.08576 A65 2.09101 0.00067 0.00122 0.00399 0.00520 2.09622 A66 2.11252 0.00040 0.00113 0.00080 0.00192 2.11444 A67 2.09129 -0.00065 -0.00238 -0.00166 -0.00405 2.08724 A68 2.07936 0.00024 0.00125 0.00084 0.00209 2.08145 D1 -3.09242 -0.00010 -0.00035 -0.00335 -0.00370 -3.09612 D2 0.04131 0.00001 0.00008 0.00214 0.00222 0.04353 D3 -0.99580 0.00012 0.00037 -0.00045 -0.00009 -0.99589 D4 2.13793 0.00023 0.00079 0.00505 0.00582 2.14375 D5 1.09442 -0.00019 -0.00070 -0.00463 -0.00532 1.08910 D6 -2.05504 -0.00008 -0.00028 0.00086 0.00060 -2.05445 D7 -3.13977 0.00016 0.00071 0.00646 0.00719 -3.13259 D8 0.00013 0.00002 0.00017 0.00180 0.00199 0.00212 D9 0.00941 0.00006 0.00028 0.00117 0.00147 0.01089 D10 -3.13387 -0.00009 -0.00025 -0.00348 -0.00372 -3.13759 D11 -3.14000 -0.00000 -0.00008 -0.00077 -0.00083 -3.14083 D12 -0.00339 -0.00017 -0.00094 -0.00614 -0.00705 -0.01045 D13 -0.00610 0.00011 0.00036 0.00461 0.00496 -0.00114 D14 3.13051 -0.00005 -0.00050 -0.00077 -0.00126 3.12925 D15 0.00485 -0.00019 -0.00042 -0.00647 -0.00689 -0.00204 D16 3.13877 -0.00007 -0.00027 -0.00174 -0.00198 3.13679 D17 -3.13506 -0.00005 0.00012 -0.00183 -0.00171 -3.13678 D18 -0.00114 0.00007 0.00027 0.00290 0.00319 0.00205 D19 -3.13238 0.00035 0.00143 0.01280 0.01421 -3.11817 D20 -0.02230 0.00014 -0.00004 0.00580 0.00575 -0.01655 D21 0.01686 0.00022 0.00124 0.00802 0.00928 0.02614 D22 3.12693 0.00001 -0.00023 0.00102 0.00082 3.12775 D23 1.30394 0.00069 0.00260 0.03501 0.03772 1.34166 D24 -1.99553 0.00016 0.00243 0.02152 0.02385 -1.97168 D25 -1.80560 0.00091 0.00423 0.04196 0.04630 -1.75930 D26 1.17812 0.00038 0.00407 0.02847 0.03243 1.21055 D27 0.02561 0.00002 0.00067 -0.00009 0.00059 0.02620 D28 -3.11225 0.00003 0.00092 -0.00073 0.00019 -3.11206 D29 3.13561 -0.00020 -0.00089 -0.00705 -0.00795 3.12766 D30 -0.00225 -0.00020 -0.00065 -0.00769 -0.00834 -0.01060 D31 -2.53294 0.00148 0.01147 0.12132 0.13316 -2.39978 D32 -0.42043 0.00145 0.00791 0.10863 0.11681 -0.30362 D33 1.57259 0.00206 0.00620 0.12573 0.13172 1.70431 D34 0.76774 0.00105 0.01060 0.13088 0.14157 0.90931 D35 2.88025 0.00102 0.00704 0.11820 0.12522 3.00547 D36 -1.40991 0.00164 0.00533 0.13530 0.14013 -1.26978 D37 -2.91190 0.00086 0.00545 0.02008 0.02584 -2.88606 D38 0.25602 0.00106 0.00663 0.04398 0.05050 0.30652 D39 0.06599 0.00022 0.00405 0.00725 0.01141 0.07741 D40 -3.04926 0.00042 0.00523 0.03115 0.03607 -3.01319 D41 1.11711 -0.00093 -0.00871 0.04546 0.03699 1.15410 D42 -2.03176 -0.00198 -0.01433 -0.00364 -0.01796 -2.04973 D43 -0.98832 0.00180 0.00627 0.06975 0.07617 -0.91216 D44 2.14599 0.00075 0.00065 0.02065 0.02121 2.16720 D45 -2.99873 0.00124 0.00918 0.05157 0.06073 -2.93801 D46 0.13558 0.00018 0.00356 0.00247 0.00577 0.14135 D47 -3.13940 -0.00083 -0.00343 -0.03768 -0.04106 3.10272 D48 0.00337 -0.00057 -0.00251 -0.02889 -0.03140 -0.02802 D49 0.00934 0.00019 0.00213 0.01050 0.01234 0.02168 D50 -3.13107 0.00045 0.00305 0.01929 0.02200 -3.10907 D51 3.13346 0.00123 0.00529 0.05045 0.05556 -3.09416 D52 0.00803 0.00127 0.00565 0.05286 0.05835 0.06638 D53 -0.01532 0.00020 -0.00026 0.00203 0.00184 -0.01348 D54 -3.14075 0.00024 0.00010 0.00445 0.00463 -3.13612 D55 0.00796 -0.00045 -0.00268 -0.01800 -0.02075 -0.01278 D56 3.13259 0.00042 0.00175 0.01257 0.01395 -3.13665 D57 -3.13480 -0.00071 -0.00359 -0.02674 -0.03035 3.11803 D58 -0.01018 0.00016 0.00084 0.00383 0.00435 -0.00583 D59 -3.13163 -0.00006 -0.00022 -0.00140 -0.00161 -3.13324 D60 0.01113 0.00019 0.00067 0.00726 0.00791 0.01904 D61 -0.01961 0.00040 0.00159 0.01315 0.01480 -0.00481 D62 3.12843 0.00029 0.00160 0.01138 0.01314 3.14158 D63 3.14076 -0.00050 -0.00289 -0.02058 -0.02395 3.11681 D64 0.00561 -0.00060 -0.00288 -0.02236 -0.02560 -0.01999 D65 -2.97846 -0.00116 -0.00478 -0.05042 -0.05496 -3.03342 D66 0.14501 -0.00021 -0.00001 -0.01771 -0.01797 0.12704 D67 0.01383 -0.00004 0.00013 -0.00089 -0.00081 0.01302 D68 -3.13637 -0.00023 -0.00071 -0.00575 -0.00644 3.14037 D69 -3.13404 0.00004 0.00008 0.00076 0.00070 -3.13334 D70 -0.00105 -0.00015 -0.00076 -0.00410 -0.00493 -0.00598 D71 0.00388 -0.00029 -0.00090 -0.00685 -0.00770 -0.00382 D72 3.12935 -0.00036 -0.00135 -0.00939 -0.01075 3.11860 D73 -3.12908 -0.00009 -0.00004 -0.00196 -0.00200 -3.13109 D74 -0.00362 -0.00016 -0.00049 -0.00450 -0.00505 -0.00867 D75 3.09016 -0.00022 -0.00114 -0.00936 -0.01051 3.07965 D76 -1.13695 0.00095 0.00043 0.00406 0.00444 -1.13250 D77 1.02638 -0.00121 -0.00233 -0.02110 -0.02338 1.00300 D78 -1.22485 0.00004 -0.00176 -0.04164 -0.04356 -1.26840 D79 0.90161 -0.00120 -0.00386 -0.06222 -0.06616 0.83546 D80 2.98196 -0.00019 -0.00136 -0.04729 -0.04883 2.93313 D81 1.94236 0.00038 -0.00041 -0.01796 -0.01824 1.92413 D82 -2.21437 -0.00086 -0.00250 -0.03853 -0.04083 -2.25520 D83 -0.13401 0.00014 -0.00000 -0.02361 -0.02351 -0.15752 D84 -0.01150 -0.00015 -0.00087 -0.00515 -0.00602 -0.01753 D85 3.13504 0.00001 -0.00002 0.00020 0.00020 3.13524 D86 3.12636 -0.00016 -0.00113 -0.00451 -0.00565 3.12071 D87 -0.01028 0.00001 -0.00027 0.00083 0.00057 -0.00971 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.003787 0.000300 NO Maximum Displacement 0.653676 0.001800 NO RMS Displacement 0.197902 0.001200 NO Predicted change in Energy=-4.402684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323669 0.122485 -0.017985 2 6 0 0.176230 0.049334 1.481022 3 6 0 1.295534 -0.121270 2.299741 4 6 0 1.174650 -0.201063 3.680921 5 6 0 -0.079870 -0.108829 4.281404 6 7 0 -0.203977 -0.162217 5.710177 7 6 0 0.158350 1.061555 6.445876 8 6 0 0.969203 0.881204 7.709002 9 6 0 2.270736 0.392952 7.649152 10 6 0 3.042363 0.267583 8.811015 11 6 0 2.522688 0.644195 10.040425 12 6 0 1.227229 1.153118 10.101335 13 6 0 0.463778 1.266209 8.949482 14 1 0 -0.548713 1.642090 9.006302 15 1 0 0.815516 1.447546 11.056470 16 1 0 3.111649 0.550545 10.941410 17 8 0 4.307689 -0.222765 8.589674 18 6 0 5.116557 -0.511154 9.718876 19 1 0 6.036163 -0.941255 9.330420 20 1 0 5.354380 0.395571 10.279703 21 1 0 4.627845 -1.230769 10.379285 22 8 0 2.814882 0.040558 6.441286 23 1 0 3.711451 -0.276661 6.618791 24 1 0 0.745066 1.653166 5.743258 25 1 0 -0.739396 1.641010 6.681577 26 6 0 -0.818289 -1.207355 6.362363 27 8 0 -1.148705 -1.119741 7.533668 28 6 0 -1.006490 -2.498597 5.583309 29 1 0 -1.783327 -2.408094 4.825857 30 1 0 -0.089776 -2.800723 5.076295 31 1 0 -1.299656 -3.261051 6.299262 32 6 0 -1.200362 0.083615 3.478259 33 6 0 -1.071385 0.151005 2.094759 34 1 0 -1.956350 0.295321 1.486924 35 1 0 -2.175289 0.183929 3.938298 36 1 0 2.046219 -0.337593 4.306321 37 1 0 2.278638 -0.199560 1.850307 38 1 0 -0.635598 0.302248 -0.502221 39 1 0 1.002044 0.926540 -0.310034 40 1 0 0.731472 -0.807139 -0.420996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508016 0.000000 3 C 2.525034 1.397229 0.000000 4 C 3.809299 2.428806 1.388754 0.000000 5 C 4.324477 2.816513 2.412235 1.393882 0.000000 6 N 5.759454 4.251478 3.725759 2.453570 1.435146 7 C 6.533811 5.067020 4.459002 3.205004 2.472143 8 C 7.790937 6.333131 5.511039 4.175997 3.718756 9 C 7.915126 6.523102 5.461835 4.159461 4.137494 10 C 9.239242 7.873446 6.752726 5.479584 5.514291 11 C 10.309194 8.895117 7.874644 6.555528 6.364485 12 C 10.211722 8.754013 7.905289 6.561881 6.096935 13 C 9.041195 7.572408 6.843681 5.515066 4.896655 14 H 9.192824 7.726077 7.175559 5.892952 5.060652 15 H 11.164285 9.698087 8.909091 7.566083 7.008961 16 H 11.316555 9.918006 8.855961 7.551926 7.414597 17 O 9.491228 8.226538 6.974714 5.823423 6.150190 18 C 10.871051 9.622017 8.354387 7.217457 7.531986 19 H 11.007126 9.845463 8.519177 7.489929 7.974419 20 H 11.464075 10.215180 8.967784 7.833903 8.109567 21 H 11.334040 10.031682 8.809899 7.606112 7.784952 22 O 6.923514 5.618433 4.414408 3.219993 3.614830 23 H 7.462117 6.245057 4.951262 3.882287 4.457091 24 H 5.975993 4.589391 3.912729 2.806411 2.433550 25 H 6.951270 5.515213 5.142670 4.007585 3.042653 26 C 6.616751 5.137687 4.706668 3.489207 2.466255 27 O 7.793489 6.305293 5.862187 4.591907 3.569534 28 C 6.325653 4.971875 4.661846 3.695283 2.874817 29 H 5.857138 4.589852 4.592408 3.864129 2.912870 30 H 5.887934 4.595604 4.099732 3.209996 2.806821 31 H 7.347864 6.029289 5.708712 4.726672 3.936513 32 C 3.814171 2.425930 2.767739 2.400583 1.391970 33 C 2.531931 1.394114 2.391330 2.772100 2.414960 34 H 2.737354 2.146728 3.377717 3.855280 3.390227 35 H 4.679823 3.403816 3.850276 3.381797 2.143411 36 H 4.677443 3.410115 2.153296 1.081387 2.138506 37 H 2.723258 2.149055 1.083796 2.137742 3.388366 38 H 1.089492 2.157842 3.429232 4.585739 4.833310 39 H 1.091783 2.158550 2.827538 4.150783 4.829475 40 H 1.092210 2.158590 2.861991 4.170067 4.822704 6 7 8 9 10 6 N 0.000000 7 C 1.473144 0.000000 8 C 2.541728 1.511786 0.000000 9 C 3.192498 2.521325 1.391388 0.000000 10 C 4.509839 3.813372 2.426717 1.400376 0.000000 11 C 5.180352 4.322622 2.811587 2.417599 1.386848 12 C 4.802158 3.809628 2.421523 2.771274 2.396625 13 C 3.602692 2.530456 1.393726 2.391345 2.768669 14 H 3.773434 2.718959 2.136821 3.369198 3.850095 15 H 5.675698 4.673160 3.398515 3.852226 3.375386 16 H 6.234357 5.403048 3.892027 3.401607 2.150221 17 O 5.352598 4.843796 3.624889 2.326557 1.374948 18 C 6.670795 6.145711 4.814437 3.633162 2.394352 19 H 7.256198 6.846936 5.623561 4.334191 3.270154 20 H 7.217134 6.491571 5.106282 4.053229 2.742052 21 H 6.803593 6.379878 4.997650 3.955511 2.686687 22 O 3.112740 2.845983 2.391719 1.370845 2.391423 23 H 4.021102 3.800691 3.170037 1.893591 2.355786 24 H 2.048754 1.089914 2.123749 2.747406 4.075359 25 H 2.117053 1.094198 2.133592 3.399227 4.552198 26 C 1.376604 2.471589 3.061151 3.709297 4.803746 27 O 2.265940 2.765816 2.918914 3.740876 4.595796 28 C 2.473620 3.843899 4.454772 4.834147 5.870524 29 H 2.884499 4.293371 5.168020 5.679110 6.806469 30 H 2.715983 4.105425 4.648567 4.731931 5.759595 31 H 3.339208 4.564231 4.928831 5.284093 6.132968 32 C 2.456558 3.407231 4.821032 5.435123 6.817100 33 C 3.731187 4.612328 6.018049 6.486879 7.876840 34 H 4.595217 5.445207 6.900462 7.473342 8.867368 35 H 2.673096 3.536106 4.959056 5.794934 7.139626 36 H 2.657998 3.177950 3.771428 3.429086 4.653044 37 H 4.589485 5.215870 6.099753 5.829043 7.018045 38 H 6.244671 7.034413 8.386582 8.654472 10.013240 39 H 6.235609 6.809727 8.019231 8.077310 9.369667 40 H 6.235565 7.139637 8.306857 8.302821 9.577331 11 12 13 14 15 11 C 0.000000 12 C 1.393171 0.000000 13 C 2.411673 1.386511 0.000000 14 H 3.390974 2.142932 1.081505 0.000000 15 H 2.142932 1.080961 2.143829 2.470254 0.000000 16 H 1.080472 2.149386 3.389863 4.281864 2.467809 17 O 2.458155 3.696946 4.137893 5.218803 4.590239 18 C 2.857689 4.247700 5.039776 6.102418 4.911682 19 H 3.919473 5.301562 6.005788 7.080912 5.995063 20 H 2.852639 4.199889 5.142517 6.166187 4.723484 21 H 2.839367 4.162255 5.061491 6.077430 4.708058 22 O 3.661086 4.141786 3.649788 4.523050 5.222739 23 H 3.737474 4.510404 4.284851 5.246982 5.572462 24 H 4.758529 4.413090 3.241717 3.510191 5.317655 25 H 4.787138 3.974971 2.594513 2.332533 4.647028 26 C 5.302688 4.871949 3.802025 3.896463 5.634932 27 O 4.782721 4.171794 3.208954 3.186904 4.781136 28 C 6.496008 6.223912 5.259902 5.391821 6.989080 29 H 7.419566 7.041048 5.962740 5.950159 7.774348 30 H 6.582933 6.528276 5.643397 5.949300 7.391200 31 H 6.622504 6.350260 5.534388 5.650910 7.019677 32 C 7.565539 7.134576 5.839707 5.780377 7.959482 33 C 8.734655 8.390061 7.112498 7.089849 9.249523 34 H 9.661567 9.223832 7.905025 7.767643 10.029311 35 H 7.714841 7.106298 5.766105 5.518754 7.823683 36 H 5.837027 6.039467 5.160935 5.722119 7.089843 37 H 8.237082 8.427020 7.472649 7.911628 9.466104 38 H 11.010862 10.799514 9.564128 9.602851 11.705587 39 H 10.465375 10.416268 9.281365 9.471588 11.379967 40 H 10.712429 10.714841 9.600848 9.824029 11.697131 16 17 18 19 20 16 H 0.000000 17 O 2.749397 0.000000 18 C 2.577101 1.418638 0.000000 19 H 3.656985 2.013096 1.086996 0.000000 20 H 2.343440 2.081850 1.092354 1.775689 0.000000 21 H 2.405809 2.078769 1.092166 1.779690 1.784027 22 O 4.538642 2.629331 4.042856 4.437083 4.616116 23 H 4.441742 2.059802 3.411721 3.633030 4.068586 24 H 5.816981 4.930871 6.292834 6.898874 6.588372 25 H 5.845155 5.708551 6.938961 7.719628 7.185522 26 C 6.285085 5.675032 6.853705 7.474201 7.484435 27 O 5.705539 5.629560 6.663259 7.408273 7.219903 28 C 7.413878 6.515991 7.651441 8.128045 8.419798 29 H 8.373430 7.486152 8.668819 9.142600 9.410199 30 H 7.475272 6.190912 7.341770 7.686503 8.181111 31 H 7.452343 6.776392 7.773254 8.269438 8.572689 32 C 8.631923 7.520576 8.899580 9.362983 9.451011 33 C 9.793908 8.441449 9.841557 10.201229 10.408822 34 H 10.730194 9.484496 10.883081 11.266314 11.435462 35 H 8.782352 7.989349 9.331090 9.887819 9.846528 36 H 6.778521 4.845054 6.225179 6.444039 6.867515 37 H 9.159952 7.038228 8.370499 8.403642 8.992724 38 H 12.044094 10.362156 11.756689 11.947365 12.334441 39 H 11.453680 9.563106 10.935046 11.034916 11.461557 40 H 11.688148 9.712002 11.051406 11.101704 11.718478 21 22 23 24 25 21 H 0.000000 22 O 4.517847 0.000000 23 H 3.986405 0.967456 0.000000 24 H 6.699687 2.715122 3.645577 0.000000 25 H 7.122320 3.905391 4.846797 1.756193 0.000000 26 C 6.767318 3.842323 4.631468 3.318125 2.867281 27 O 6.440372 4.271957 5.016862 3.805384 2.918105 28 C 7.506964 4.667581 5.316784 4.508954 4.291139 29 H 8.563282 5.454268 6.160375 4.871163 4.574793 30 H 7.269278 4.286387 4.816587 4.580276 4.767382 31 H 7.476891 5.277330 5.841223 5.351594 4.948763 32 C 9.127967 4.990348 5.841118 3.373189 3.591548 33 C 10.150069 5.831601 6.597370 4.343677 4.834173 34 H 11.169363 6.882969 7.667281 5.220898 5.502388 35 H 9.474720 5.584560 6.484666 3.734302 3.422054 36 H 6.659089 2.300417 2.850304 2.778653 4.161293 37 H 8.906494 4.628424 4.979693 4.575971 5.986434 38 H 12.184464 7.758002 8.363061 6.537371 7.308215 39 H 11.491822 7.046394 7.536391 6.102161 7.240559 40 H 11.489441 7.221503 7.662916 6.637116 7.655287 26 27 28 29 30 26 C 0.000000 27 O 1.220166 0.000000 28 C 1.519754 2.392775 0.000000 29 H 2.175758 3.065101 1.088762 0.000000 30 H 2.173367 3.160018 1.090279 1.756415 0.000000 31 H 2.110299 2.476238 1.086219 1.769858 1.780831 32 C 3.182867 4.230494 3.337161 2.892141 3.479444 33 C 4.485716 5.585920 4.381162 3.809822 4.308806 34 H 5.227153 6.262413 5.048622 4.299635 5.094426 35 H 3.106962 3.959813 3.356799 2.767666 3.814780 36 H 3.631694 4.608152 3.952172 4.384326 3.349977 37 H 5.564644 6.700299 5.478407 5.498280 4.773095 38 H 7.030988 8.176848 6.709394 6.087007 6.406731 39 H 7.237956 8.386695 7.106143 6.727217 6.640565 40 H 6.969641 8.179820 6.475586 6.034628 5.905000 31 32 33 34 35 31 H 0.000000 32 C 4.376609 0.000000 33 C 5.419601 1.391132 0.000000 34 H 6.019770 2.140503 1.083261 0.000000 35 H 4.267174 1.082673 2.149029 2.463652 0.000000 36 H 4.869630 3.376891 3.853464 4.936612 4.269491 37 H 6.478435 3.851475 3.377175 4.279261 4.933988 38 H 7.707026 4.026286 2.637630 2.387704 4.701368 39 H 8.155767 4.462317 3.268577 3.518464 5.356794 40 H 7.437004 4.441803 3.239962 3.475624 5.332440 36 37 38 39 40 36 H 0.000000 37 H 2.470845 0.000000 38 H 5.542888 3.778753 0.000000 39 H 4.898884 2.750430 1.763107 0.000000 40 H 4.929153 2.814550 1.762447 1.758172 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.826147 1.794388 -0.356264 2 6 0 4.514194 1.056405 -0.265327 3 6 0 3.330819 1.739767 0.026031 4 6 0 2.116775 1.072515 0.123547 5 6 0 2.056829 -0.306247 -0.072234 6 7 0 0.798932 -0.993388 -0.000291 7 6 0 -0.087939 -0.861456 -1.169139 8 6 0 -1.556308 -0.637899 -0.887339 9 6 0 -1.988243 0.537830 -0.281489 10 6 0 -3.351373 0.770140 -0.060221 11 6 0 -4.294444 -0.165943 -0.457353 12 6 0 -3.867050 -1.334953 -1.083192 13 6 0 -2.515635 -1.564726 -1.291265 14 1 0 -2.188809 -2.483746 -1.758428 15 1 0 -4.596679 -2.069347 -1.394296 16 1 0 -5.347988 0.005882 -0.290195 17 8 0 -3.620817 1.977002 0.540917 18 6 0 -4.959509 2.243828 0.927233 19 1 0 -4.942502 3.206009 1.432682 20 1 0 -5.618928 2.307313 0.058685 21 1 0 -5.331191 1.478577 1.612119 22 8 0 -1.075964 1.489549 0.094271 23 1 0 -1.575129 2.213724 0.497230 24 1 0 0.290941 0.000339 -1.718384 25 1 0 0.018029 -1.731273 -1.824471 26 6 0 0.502823 -1.895178 0.996772 27 8 0 -0.445445 -2.657365 0.903694 28 6 0 1.364437 -1.855887 2.248063 29 1 0 2.360814 -2.256869 2.069606 30 1 0 1.484055 -0.839240 2.623335 31 1 0 0.866966 -2.467874 2.994967 32 6 0 3.225161 -0.995224 -0.385112 33 6 0 4.438833 -0.320605 -0.469579 34 1 0 5.337729 -0.875910 -0.708486 35 1 0 3.183021 -2.061863 -0.565906 36 1 0 1.206631 1.609174 0.353831 37 1 0 3.358759 2.811345 0.185887 38 1 0 6.639084 1.124631 -0.634745 39 1 0 5.780369 2.592602 -1.099736 40 1 0 6.086999 2.256236 0.598500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5948755 0.1668550 0.1462042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1646.2276785921 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.56D-06 NBF= 681 NBsUse= 677 1.00D-06 EigRej= 9.57D-07 NBFU= 677 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999718 -0.023390 -0.003848 -0.001639 Ang= -2.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.959645474 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0040 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 -0.000554438 0.000041571 0.000870597 2 6 -0.000036259 0.000118444 -0.000616298 3 6 -0.000874011 -0.000045877 0.001273948 4 6 0.000951640 -0.001137650 -0.002050775 5 6 0.000512048 -0.000705446 0.000481169 6 7 0.000526193 -0.002128043 -0.002572853 7 6 0.000269434 0.003312943 0.001425004 8 6 0.000944334 -0.001319419 -0.002313446 9 6 -0.001737809 0.000497694 -0.001140609 10 6 0.000101900 0.000575679 0.001134932 11 6 0.000992440 -0.000345119 -0.000872486 12 6 -0.001638960 0.000179097 -0.001718528 13 6 0.001301843 0.000103586 0.002716043 14 1 -0.000943397 -0.000307684 0.000047678 15 1 -0.000497807 0.000345650 0.001034250 16 1 0.000240791 0.000001596 0.000502523 17 8 -0.000334174 -0.000630357 -0.000643768 18 6 0.001556618 -0.000278994 0.000381735 19 1 0.000569346 -0.000390334 -0.000341995 20 1 -0.000153619 0.000988518 0.000326032 21 1 -0.000533380 -0.000610235 0.000452216 22 8 0.000622388 0.000113670 0.002284404 23 1 0.000971482 -0.000140627 -0.000270256 24 1 -0.000455168 0.000977696 -0.000488698 25 1 -0.000781534 -0.001358375 0.000889597 26 6 0.001449104 0.001286893 -0.000739132 27 8 -0.001371147 0.000589905 0.001063929 28 6 -0.000004087 0.000403795 0.001171788 29 1 -0.001266318 0.000620445 -0.000883243 30 1 0.000689890 0.000410378 -0.000455777 31 1 -0.000396442 -0.000980501 0.000349352 32 6 0.000216572 -0.000431856 0.000335433 33 6 0.000607921 0.000071721 0.000060293 34 1 -0.000669853 0.000109718 -0.000555890 35 1 -0.000786353 -0.000151218 0.000441873 36 1 -0.000499999 0.000217898 -0.000116150 37 1 0.000763736 -0.000037700 -0.000451238 38 1 -0.000762642 0.000146612 -0.000469258 39 1 0.000626693 0.000640056 -0.000255581 40 1 0.000383024 -0.000754131 -0.000286813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312943 RMS 0.000942973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006315188 RMS 0.001144613 Search for a local minimum. Step number 3 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.75D-03 DEPred=-4.40D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 8.4853D-01 1.2768D+00 Trust test= 1.08D+00 RLast= 4.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00526 0.00626 0.00920 0.01054 Eigenvalues --- 0.01366 0.01423 0.01508 0.01842 0.01878 Eigenvalues --- 0.01910 0.01993 0.02190 0.02413 0.02623 Eigenvalues --- 0.02643 0.02746 0.02795 0.02823 0.02831 Eigenvalues --- 0.02835 0.02838 0.02847 0.02849 0.02853 Eigenvalues --- 0.02857 0.02864 0.02878 0.02898 0.04662 Eigenvalues --- 0.06461 0.06925 0.07080 0.07124 0.07449 Eigenvalues --- 0.10071 0.10632 0.10672 0.13599 0.15635 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16112 0.21408 0.22004 0.22183 0.22458 Eigenvalues --- 0.22981 0.23926 0.24078 0.24841 0.24871 Eigenvalues --- 0.24908 0.24968 0.24990 0.24993 0.24999 Eigenvalues --- 0.25000 0.25151 0.26536 0.30096 0.30807 Eigenvalues --- 0.31347 0.31986 0.32016 0.32061 0.32088 Eigenvalues --- 0.32093 0.32168 0.32189 0.32199 0.32219 Eigenvalues --- 0.32284 0.32799 0.33229 0.33319 0.33324 Eigenvalues --- 0.33350 0.33377 0.33486 0.34496 0.37340 Eigenvalues --- 0.42346 0.43229 0.47020 0.49778 0.49828 Eigenvalues --- 0.50215 0.50307 0.50805 0.52154 0.53184 Eigenvalues --- 0.54640 0.55466 0.56109 0.56273 0.56417 Eigenvalues --- 0.56686 0.56850 0.59060 1.00240 RFO step: Lambda=-2.21146506D-03 EMin= 4.63184000D-03 Quartic linear search produced a step of -0.01112. Iteration 1 RMS(Cart)= 0.14797931 RMS(Int)= 0.00324647 Iteration 2 RMS(Cart)= 0.00794183 RMS(Int)= 0.00023862 Iteration 3 RMS(Cart)= 0.00002340 RMS(Int)= 0.00023850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 0.00011 0.00010 -0.00148 -0.00139 2.84835 R2 2.05884 0.00090 0.00019 -0.00141 -0.00122 2.05762 R3 2.06317 0.00093 0.00017 -0.00104 -0.00086 2.06231 R4 2.06398 0.00089 0.00017 -0.00104 -0.00087 2.06310 R5 2.64038 0.00064 -0.00031 0.00826 0.00795 2.64833 R6 2.63449 -0.00016 -0.00028 0.00617 0.00589 2.64039 R7 2.62436 -0.00005 -0.00023 0.00559 0.00535 2.62972 R8 2.04808 0.00088 0.00017 -0.00120 -0.00102 2.04706 R9 2.63406 0.00112 -0.00030 0.00905 0.00875 2.64280 R10 2.04352 -0.00050 0.00017 -0.00524 -0.00506 2.03846 R11 2.71203 0.00125 0.00000 0.00319 0.00319 2.71523 R12 2.63044 0.00040 -0.00026 0.00687 0.00661 2.63705 R13 2.78384 0.00325 -0.00013 0.01127 0.01114 2.79497 R14 2.60141 -0.00113 0.00015 -0.00544 -0.00529 2.59612 R15 2.85686 0.00225 0.00016 0.00410 0.00426 2.86112 R16 2.05964 0.00060 0.00021 -0.00267 -0.00247 2.05717 R17 2.06773 0.00011 0.00018 -0.00348 -0.00330 2.06443 R18 2.62934 0.00129 -0.00024 0.00807 0.00784 2.63718 R19 2.63376 0.00220 -0.00029 0.01063 0.01034 2.64410 R20 2.64633 0.00172 -0.00028 0.00976 0.00948 2.65581 R21 2.59052 -0.00113 0.00001 -0.00210 -0.00208 2.58844 R22 2.62076 -0.00049 -0.00019 0.00376 0.00356 2.62432 R23 2.59828 0.00132 0.00004 0.00182 0.00186 2.60014 R24 2.63271 0.00086 -0.00034 0.00899 0.00864 2.64135 R25 2.04180 0.00055 0.00019 -0.00257 -0.00238 2.03942 R26 2.62013 -0.00133 -0.00024 0.00340 0.00316 2.62329 R27 2.04272 0.00120 0.00020 -0.00086 -0.00066 2.04207 R28 2.04375 0.00078 0.00018 -0.00167 -0.00149 2.04226 R29 2.68084 0.00153 -0.00008 0.00497 0.00490 2.68573 R30 2.05412 0.00076 0.00022 -0.00257 -0.00235 2.05178 R31 2.06425 0.00095 0.00018 -0.00108 -0.00090 2.06335 R32 2.06389 0.00091 0.00019 -0.00132 -0.00114 2.06275 R33 1.82823 0.00090 0.00001 0.00134 0.00135 1.82958 R34 2.30578 0.00143 -0.00007 0.00303 0.00295 2.30873 R35 2.87192 -0.00036 0.00005 -0.00215 -0.00210 2.86982 R36 2.05746 0.00157 0.00018 0.00064 0.00082 2.05828 R37 2.06033 0.00068 0.00020 -0.00234 -0.00214 2.05819 R38 2.05266 0.00103 0.00020 -0.00143 -0.00123 2.05143 R39 2.62886 0.00044 -0.00026 0.00700 0.00673 2.63559 R40 2.04596 0.00088 0.00017 -0.00117 -0.00100 2.04495 R41 2.04707 0.00087 0.00017 -0.00123 -0.00105 2.04601 A1 1.94306 0.00014 0.00015 -0.00196 -0.00181 1.94125 A2 1.94161 -0.00000 -0.00005 0.00108 0.00102 1.94263 A3 1.94121 -0.00010 -0.00007 0.00081 0.00074 1.94195 A4 1.88249 -0.00002 -0.00008 0.00183 0.00175 1.88424 A5 1.88093 -0.00000 -0.00006 0.00122 0.00117 1.88209 A6 1.87144 -0.00003 0.00011 -0.00297 -0.00286 1.86858 A7 2.10605 0.00046 -0.00005 0.00297 0.00292 2.10897 A8 2.11948 -0.00022 0.00002 -0.00115 -0.00113 2.11835 A9 2.05766 -0.00024 0.00003 -0.00181 -0.00179 2.05587 A10 2.11770 0.00041 -0.00002 0.00211 0.00209 2.11979 A11 2.08575 -0.00030 -0.00000 -0.00145 -0.00145 2.08430 A12 2.07971 -0.00011 0.00002 -0.00067 -0.00064 2.07907 A13 2.09785 -0.00005 0.00002 -0.00033 -0.00033 2.09752 A14 2.10863 0.00023 -0.00015 0.00430 0.00415 2.11278 A15 2.07670 -0.00018 0.00013 -0.00395 -0.00383 2.07288 A16 2.09932 0.00395 0.00002 0.01488 0.01489 2.11420 A17 2.07724 -0.00060 -0.00002 -0.00190 -0.00194 2.07530 A18 2.10593 -0.00333 -0.00001 -0.01253 -0.01256 2.09336 A19 2.03199 0.00632 0.00023 0.01544 0.01411 2.04610 A20 2.13944 -0.00184 -0.00040 -0.00351 -0.00532 2.13412 A21 2.09885 -0.00472 0.00019 -0.02656 -0.02759 2.07125 A22 2.03765 0.00144 -0.00002 0.00652 0.00611 2.04376 A23 1.83524 0.00080 0.00039 0.01349 0.01358 1.84882 A24 1.92379 -0.00200 -0.00030 -0.02148 -0.02201 1.90178 A25 1.89088 0.00060 -0.00008 0.02194 0.02164 1.91252 A26 1.89996 -0.00112 0.00019 -0.02495 -0.02494 1.87503 A27 1.86824 0.00036 -0.00019 0.00764 0.00770 1.87594 A28 2.10324 0.00546 -0.00005 0.02173 0.02164 2.12488 A29 2.11319 -0.00369 -0.00005 -0.01333 -0.01340 2.09979 A30 2.06513 -0.00177 0.00012 -0.00904 -0.00892 2.05621 A31 2.10733 0.00024 0.00001 0.00147 0.00148 2.10880 A32 2.09372 0.00246 -0.00002 0.00945 0.00941 2.10313 A33 2.08209 -0.00270 0.00001 -0.01101 -0.01102 2.07107 A34 2.09984 0.00030 -0.00020 0.00570 0.00550 2.10533 A35 1.98826 -0.00033 0.00029 -0.00788 -0.00759 1.98067 A36 2.19493 0.00003 -0.00009 0.00207 0.00197 2.19690 A37 2.07875 -0.00013 0.00024 -0.00629 -0.00607 2.07269 A38 2.10764 0.00016 0.00008 -0.00056 -0.00047 2.10716 A39 2.09679 -0.00002 -0.00032 0.00687 0.00655 2.10333 A40 2.10074 0.00001 -0.00010 0.00108 0.00098 2.10171 A41 2.08552 0.00004 0.00008 -0.00104 -0.00095 2.08457 A42 2.09684 -0.00006 0.00001 -0.00005 -0.00004 2.09680 A43 2.11437 0.00136 -0.00007 0.00715 0.00708 2.12145 A44 2.07404 -0.00077 0.00017 -0.00698 -0.00682 2.06723 A45 2.09462 -0.00060 -0.00010 -0.00030 -0.00041 2.09420 A46 2.05904 0.00127 0.00015 0.00194 0.00208 2.06112 A47 1.85287 0.00007 0.00007 -0.00113 -0.00106 1.85181 A48 1.94342 -0.00056 -0.00002 -0.00291 -0.00293 1.94049 A49 1.93919 -0.00017 -0.00003 -0.00049 -0.00052 1.93867 A50 1.90469 0.00037 -0.00017 0.00606 0.00589 1.91058 A51 1.91128 0.00010 -0.00014 0.00374 0.00359 1.91488 A52 1.91123 0.00020 0.00026 -0.00480 -0.00455 1.90668 A53 1.86553 0.00076 0.00019 0.00074 0.00093 1.86646 A54 2.11896 0.00011 0.00020 -0.00251 -0.00310 2.11586 A55 2.04593 -0.00051 0.00009 -0.00305 -0.00376 2.04217 A56 2.11714 0.00044 -0.00029 0.00888 0.00779 2.12493 A57 1.95450 -0.00090 0.00001 -0.00648 -0.00649 1.94801 A58 1.94949 -0.00067 -0.00004 -0.00323 -0.00329 1.94620 A59 1.86704 0.00096 0.00030 0.00069 0.00099 1.86804 A60 1.87489 0.00043 0.00021 -0.00434 -0.00417 1.87073 A61 1.90110 -0.00002 -0.00021 0.00459 0.00438 1.90548 A62 1.91658 0.00020 -0.00029 0.00940 0.00911 1.92569 A63 2.10120 0.00050 0.00001 0.00196 0.00197 2.10317 A64 2.08576 -0.00034 0.00004 -0.00262 -0.00258 2.08318 A65 2.09622 -0.00016 -0.00006 0.00066 0.00061 2.09682 A66 2.11444 -0.00001 -0.00002 0.00018 0.00016 2.11460 A67 2.08724 -0.00008 0.00005 -0.00131 -0.00126 2.08598 A68 2.08145 0.00008 -0.00002 0.00113 0.00111 2.08257 D1 -3.09612 -0.00004 0.00004 -0.00193 -0.00190 -3.09801 D2 0.04353 0.00002 -0.00002 0.00210 0.00208 0.04561 D3 -0.99589 0.00003 0.00000 -0.00021 -0.00021 -0.99610 D4 2.14375 0.00009 -0.00006 0.00383 0.00376 2.14752 D5 1.08910 -0.00007 0.00006 -0.00271 -0.00265 1.08645 D6 -2.05445 -0.00001 -0.00001 0.00133 0.00133 -2.05312 D7 -3.13259 -0.00003 -0.00008 0.00107 0.00101 -3.13158 D8 0.00212 0.00001 -0.00002 0.00096 0.00093 0.00305 D9 0.01089 -0.00009 -0.00002 -0.00282 -0.00283 0.00806 D10 -3.13759 -0.00004 0.00004 -0.00294 -0.00291 -3.14050 D11 -3.14083 -0.00001 0.00001 -0.00066 -0.00064 -3.14147 D12 -0.01045 0.00006 0.00008 -0.00002 0.00005 -0.01040 D13 -0.00114 0.00004 -0.00006 0.00327 0.00323 0.00209 D14 3.12925 0.00012 0.00001 0.00391 0.00391 3.13316 D15 -0.00204 -0.00007 0.00008 -0.00448 -0.00443 -0.00647 D16 3.13679 0.00011 0.00002 0.00199 0.00199 3.13878 D17 -3.13678 -0.00012 0.00002 -0.00436 -0.00435 -3.14112 D18 0.00205 0.00006 -0.00004 0.00211 0.00207 0.00412 D19 -3.11817 -0.00003 -0.00016 -0.00126 -0.00152 -3.11969 D20 -0.01655 0.00028 -0.00006 0.01129 0.01122 -0.00533 D21 0.02614 -0.00021 -0.00010 -0.00763 -0.00780 0.01833 D22 3.12775 0.00010 -0.00001 0.00492 0.00494 3.13269 D23 1.34166 0.00132 -0.00042 0.07110 0.07121 1.41287 D24 -1.97168 -0.00067 -0.00027 -0.02794 -0.02872 -2.00040 D25 -1.75930 0.00093 -0.00052 0.05808 0.05809 -1.70121 D26 1.21055 -0.00106 -0.00036 -0.04095 -0.04184 1.16871 D27 0.02620 -0.00032 -0.00001 -0.01084 -0.01084 0.01536 D28 -3.11206 -0.00032 -0.00000 -0.01043 -0.01040 -3.12246 D29 3.12766 0.00017 0.00009 0.00240 0.00239 3.13005 D30 -0.01060 0.00016 0.00009 0.00282 0.00283 -0.00777 D31 -2.39978 -0.00229 -0.00148 -0.05211 -0.05353 -2.45331 D32 -0.30362 -0.00007 -0.00130 -0.01026 -0.01140 -0.31502 D33 1.70431 -0.00016 -0.00147 -0.00428 -0.00577 1.69854 D34 0.90931 -0.00062 -0.00157 0.04219 0.04054 0.94985 D35 3.00547 0.00160 -0.00139 0.08404 0.08267 3.08814 D36 -1.26978 0.00151 -0.00156 0.09002 0.08830 -1.18149 D37 -2.88606 0.00069 -0.00029 0.07788 0.07686 -2.80920 D38 0.30652 -0.00031 -0.00056 0.00435 0.00336 0.30988 D39 0.07741 -0.00031 -0.00013 -0.02074 -0.02044 0.05697 D40 -3.01319 -0.00131 -0.00040 -0.09427 -0.09394 -3.10713 D41 1.15410 0.00226 -0.00041 0.11090 0.11055 1.26464 D42 -2.04973 0.00219 0.00020 0.09818 0.09838 -1.95135 D43 -0.91216 -0.00017 -0.00085 0.07270 0.07172 -0.84044 D44 2.16720 -0.00024 -0.00024 0.05998 0.05955 2.22676 D45 -2.93801 -0.00032 -0.00068 0.06512 0.06460 -2.87340 D46 0.14135 -0.00039 -0.00006 0.05240 0.05244 0.19379 D47 3.10272 -0.00029 0.00046 -0.01437 -0.01403 3.08869 D48 -0.02802 -0.00002 0.00035 -0.00434 -0.00402 -0.03205 D49 0.02168 -0.00014 -0.00014 -0.00181 -0.00196 0.01972 D50 -3.10907 0.00013 -0.00024 0.00823 0.00804 -3.10102 D51 -3.09416 -0.00004 -0.00062 0.01548 0.01474 -3.07942 D52 0.06638 0.00021 -0.00065 0.02320 0.02243 0.08881 D53 -0.01348 0.00014 -0.00002 0.00411 0.00413 -0.00935 D54 -3.13612 0.00039 -0.00005 0.01183 0.01182 -3.12430 D55 -0.01278 -0.00002 0.00023 -0.00396 -0.00375 -0.01654 D56 -3.13665 -0.00002 -0.00016 0.00260 0.00243 -3.13422 D57 3.11803 -0.00025 0.00034 -0.01381 -0.01345 3.10458 D58 -0.00583 -0.00026 -0.00005 -0.00724 -0.00727 -0.01310 D59 -3.13324 -0.00034 0.00002 -0.01280 -0.01279 3.13716 D60 0.01904 -0.00009 -0.00009 -0.00299 -0.00307 0.01597 D61 -0.00481 0.00014 -0.00016 0.00720 0.00706 0.00226 D62 3.14158 0.00000 -0.00015 0.00252 0.00239 -3.13922 D63 3.11681 0.00014 0.00027 -0.00029 -0.00003 3.11678 D64 -0.01999 0.00001 0.00028 -0.00498 -0.00470 -0.02469 D65 -3.03342 -0.00039 0.00061 -0.02823 -0.02762 -3.06104 D66 0.12704 -0.00040 0.00020 -0.02128 -0.02109 0.10595 D67 0.01302 -0.00013 0.00001 -0.00490 -0.00490 0.00812 D68 3.14037 -0.00016 0.00007 -0.00614 -0.00610 3.13428 D69 -3.13334 0.00000 -0.00001 -0.00027 -0.00026 -3.13359 D70 -0.00598 -0.00003 0.00005 -0.00151 -0.00145 -0.00744 D71 -0.00382 -0.00000 0.00009 -0.00078 -0.00073 -0.00455 D72 3.11860 -0.00025 0.00012 -0.00867 -0.00860 3.11000 D73 -3.13109 0.00003 0.00002 0.00047 0.00049 -3.13060 D74 -0.00867 -0.00023 0.00006 -0.00741 -0.00739 -0.01605 D75 3.07965 0.00001 0.00012 0.00014 0.00025 3.07991 D76 -1.13250 0.00019 -0.00005 0.00516 0.00510 -1.12740 D77 1.00300 -0.00006 0.00026 -0.00341 -0.00314 0.99985 D78 -1.26840 0.00058 0.00048 0.01748 0.01804 -1.25036 D79 0.83546 0.00003 0.00074 0.00509 0.00594 0.84140 D80 2.93313 0.00051 0.00054 0.01516 0.01580 2.94894 D81 1.92413 -0.00041 0.00020 -0.05562 -0.05553 1.86860 D82 -2.25520 -0.00096 0.00045 -0.06800 -0.06763 -2.32283 D83 -0.15752 -0.00048 0.00026 -0.05793 -0.05777 -0.21529 D84 -0.01753 0.00015 0.00007 0.00357 0.00362 -0.01390 D85 3.13524 0.00008 -0.00000 0.00295 0.00295 3.13819 D86 3.12071 0.00016 0.00006 0.00315 0.00318 3.12389 D87 -0.00971 0.00009 -0.00001 0.00253 0.00251 -0.00721 Item Value Threshold Converged? Maximum Force 0.006315 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.441077 0.001800 NO RMS Displacement 0.151061 0.001200 NO Predicted change in Energy=-1.218730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210274 0.105776 -0.084636 2 6 0 0.123194 0.027019 1.418067 3 6 0 1.262920 -0.233020 2.191001 4 6 0 1.195190 -0.320181 3.578203 5 6 0 -0.026175 -0.139892 4.235161 6 7 0 -0.114839 -0.198968 5.668043 7 6 0 0.271080 1.014381 6.420639 8 6 0 1.046892 0.811746 7.704915 9 6 0 2.383177 0.409461 7.699864 10 6 0 3.103312 0.288233 8.900629 11 6 0 2.504516 0.585666 10.117818 12 6 0 1.171269 1.005268 10.126595 13 6 0 0.460102 1.111782 8.939182 14 1 0 -0.578888 1.408682 8.956574 15 1 0 0.692374 1.233032 11.068142 16 1 0 3.056586 0.495262 11.040722 17 8 0 4.408223 -0.108833 8.719688 18 6 0 5.197823 -0.359359 9.874531 19 1 0 6.156865 -0.716558 9.511889 20 1 0 5.345607 0.552403 10.456807 21 1 0 4.737106 -1.119877 10.507667 22 8 0 3.026065 0.148112 6.518937 23 1 0 3.932846 -0.107546 6.741960 24 1 0 0.857820 1.619361 5.731581 25 1 0 -0.630065 1.580044 6.668460 26 6 0 -0.818120 -1.182948 6.319594 27 8 0 -1.175297 -1.043904 7.479644 28 6 0 -1.154692 -2.432004 5.524072 29 1 0 -1.921882 -2.236615 4.776014 30 1 0 -0.282542 -2.817190 4.997548 31 1 0 -1.524736 -3.168685 6.230351 32 6 0 -1.165707 0.133541 3.477511 33 6 0 -1.090300 0.207228 2.086807 34 1 0 -1.986992 0.417390 1.517579 35 1 0 -2.111157 0.292016 3.979548 36 1 0 2.076167 -0.523191 4.166657 37 1 0 2.217748 -0.376027 1.699782 38 1 0 -0.754293 0.357269 -0.522752 39 1 0 0.930927 0.861811 -0.400965 40 1 0 0.534419 -0.844743 -0.512838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507283 0.000000 3 C 2.530093 1.401435 0.000000 4 C 3.816790 2.436372 1.391586 0.000000 5 C 4.333233 2.825985 2.418476 1.398510 0.000000 6 N 5.769911 4.262631 3.740213 2.469473 1.436837 7 C 6.568703 5.101223 4.519911 3.273298 2.489382 8 C 7.866093 6.402614 5.616177 4.281706 3.754502 9 C 8.087778 6.686909 5.658208 4.351066 4.255694 10 C 9.441289 8.058416 6.976951 5.686767 5.634143 11 C 10.468233 9.037060 8.065125 6.730636 6.444881 12 C 10.295718 8.825751 8.032148 6.681229 6.119988 13 C 9.083158 7.606405 6.927551 5.597408 4.891929 14 H 9.168632 7.696168 7.201418 5.921419 4.999532 15 H 11.219963 9.741785 9.015456 7.665799 7.006487 16 H 11.490290 10.070726 9.058984 7.734270 7.498166 17 O 9.756277 8.467207 7.247904 6.066558 6.306809 18 C 11.147959 9.869799 8.633427 7.460989 7.690307 19 H 11.319516 10.122650 8.819291 7.744931 8.149011 20 H 11.734271 10.452198 9.252501 8.081000 8.248890 21 H 11.584097 10.257893 9.056678 7.823180 7.936847 22 O 7.178972 5.870280 4.688813 3.495614 3.822924 23 H 7.778525 6.547930 5.277829 4.189192 4.686036 24 H 6.044719 4.656354 4.016357 2.917649 2.472993 25 H 6.963040 5.526835 5.188278 4.061046 3.040363 26 C 6.613060 5.135666 4.719997 3.508990 2.461707 27 O 7.775596 6.290920 5.879811 4.622145 3.558706 28 C 6.305638 4.953692 4.667948 3.710546 2.861576 29 H 5.801620 4.536759 4.565046 3.850144 2.877928 30 H 5.883468 4.589862 4.116198 3.230060 2.795511 31 H 7.321982 6.007186 5.718873 4.748249 3.924291 32 C 3.818767 2.431856 2.772670 2.406208 1.395468 33 C 2.533169 1.397232 2.396313 2.779548 2.422454 34 H 2.737183 2.148296 3.382078 3.862184 3.397149 35 H 4.684156 3.409360 3.854732 3.386413 2.144536 36 H 4.685151 3.416369 2.156104 1.078708 2.138095 37 H 2.728778 2.151502 1.083256 2.139441 3.393979 38 H 1.088846 2.155418 3.432498 4.590997 4.838911 39 H 1.091326 2.158284 2.833225 4.159413 4.838711 40 H 1.091748 2.158117 2.866298 4.177128 4.832657 6 7 8 9 10 6 N 0.000000 7 C 1.479037 0.000000 8 C 2.553431 1.514038 0.000000 9 C 3.276975 2.542302 1.395534 0.000000 10 C 4.587317 3.833951 2.435705 1.405393 0.000000 11 C 5.222756 4.340642 2.828053 2.427401 1.388731 12 C 4.794053 3.813730 2.432581 2.777180 2.397899 13 C 3.570571 2.527504 1.399200 2.393195 2.768804 14 H 3.689759 2.703495 2.136854 3.369213 3.849303 15 H 5.644757 4.671678 3.407999 3.857769 3.376889 16 H 6.277386 5.419751 3.907255 3.409131 2.150591 17 O 5.456992 4.864483 3.629846 2.325830 1.375934 18 C 6.778248 6.171656 4.827934 3.639024 2.398924 19 H 7.374098 6.869821 5.631402 4.334983 3.272220 20 H 7.301595 6.500377 5.110686 4.049341 2.742145 21 H 6.914579 6.419053 5.020385 3.970342 2.689726 22 O 3.272577 2.889642 2.400850 1.369743 2.387060 23 H 4.188724 3.843241 3.178225 1.893766 2.346192 24 H 2.063110 1.088607 2.140570 2.768521 4.105728 25 H 2.105035 1.092452 2.115823 3.393182 4.537561 26 C 1.373805 2.454551 3.062056 3.832651 4.919730 27 O 2.262827 2.729475 2.903844 3.850130 4.701093 28 C 2.467483 3.835913 4.486086 5.032346 6.077123 29 H 2.865855 4.252394 5.165713 5.838163 6.974230 30 H 2.707910 4.124636 4.718730 4.981952 6.028407 31 H 3.335150 4.556228 4.963008 5.498580 6.363922 32 C 2.452206 3.391495 4.819388 5.522587 6.903525 33 C 3.733868 4.613779 6.041207 6.603965 8.001320 34 H 4.594693 5.430956 6.902398 7.570937 8.968685 35 H 2.660331 3.486515 4.911390 5.835544 7.169919 36 H 2.675778 3.271529 3.919277 3.667103 4.911611 37 H 4.606452 5.292376 6.232442 6.053539 7.285442 38 H 6.248539 7.049387 8.434768 8.801014 10.182632 39 H 6.249139 6.855141 8.106864 8.242395 9.569112 40 H 6.248347 7.183230 8.398693 8.511134 9.823248 11 12 13 14 15 11 C 0.000000 12 C 1.397745 0.000000 13 C 2.417769 1.388183 0.000000 14 H 3.396060 2.143535 1.080719 0.000000 15 H 2.146172 1.080614 2.145022 2.470967 0.000000 16 H 1.079215 2.156422 3.396806 4.288902 2.476803 17 O 2.461950 3.701145 4.138325 5.218261 4.596017 18 C 2.864640 4.258976 5.048280 6.110565 4.925392 19 H 3.924613 5.310246 6.010318 7.084870 6.006952 20 H 2.861436 4.211795 5.146284 6.171187 4.742315 21 H 2.836427 4.168530 5.072791 6.087634 4.712766 22 O 3.662706 4.146104 3.656557 4.530651 5.226703 23 H 3.730561 4.507817 4.286548 5.249687 5.568991 24 H 4.797834 4.448765 3.271777 3.536821 5.353084 25 H 4.765760 3.941303 2.562014 2.295093 4.607219 26 C 5.347375 4.820706 3.709701 3.705056 5.537802 27 O 4.812119 4.088010 3.074373 2.924416 4.642192 28 C 6.602927 6.197431 5.179668 5.183097 6.897888 29 H 7.489536 6.978976 5.849580 5.706918 7.646154 30 H 6.750133 6.559868 5.614697 5.798250 7.362531 31 H 6.741100 6.314352 5.440566 5.411027 6.906151 32 C 7.600568 7.101527 5.781874 5.656013 7.891706 33 C 8.806990 8.389860 7.083574 6.992764 9.213826 34 H 9.703921 9.188872 7.845422 7.635710 9.952765 35 H 7.685638 7.004943 5.646358 5.325935 7.680720 36 H 6.068721 6.218994 5.297339 5.807302 7.254633 37 H 8.477643 8.603155 7.596829 7.979185 9.627149 38 H 11.130756 10.841415 9.569339 9.539070 11.713608 39 H 10.639420 10.531280 9.355347 9.494322 11.477592 40 H 10.905879 10.817839 9.652678 9.797303 11.766953 16 17 18 19 20 16 H 0.000000 17 O 2.753008 0.000000 18 C 2.583655 1.421229 0.000000 19 H 3.662999 2.013618 1.085753 0.000000 20 H 2.363014 2.081707 1.091877 1.777997 0.000000 21 H 2.391018 2.080202 1.091563 1.780437 1.780276 22 O 4.535194 2.611454 4.029153 4.416710 4.588088 23 H 4.428382 2.034059 3.387710 3.604117 4.028835 24 H 5.855352 4.951849 6.317832 6.915716 6.603513 25 H 5.821068 5.695981 6.928525 7.708559 7.149565 26 C 6.333939 5.850541 7.036153 7.684964 7.623615 27 O 5.741005 5.795495 6.842568 7.615626 7.343969 28 C 7.532408 6.823130 7.973506 8.503193 8.688639 29 H 8.455464 7.755659 8.955957 9.487109 9.636723 30 H 7.657810 6.572123 7.736943 8.139894 8.534267 31 H 7.586349 7.124570 8.146482 8.705654 8.883189 32 C 8.669531 7.655577 9.036555 9.526617 9.554225 33 C 9.871790 8.621414 10.025476 10.416651 10.563946 34 H 10.776549 9.646039 11.048238 11.468096 11.562657 35 H 8.752545 8.070435 9.412561 9.999210 9.880587 36 H 7.017923 5.132278 6.507796 6.727629 7.170225 37 H 9.418915 7.358578 8.701015 8.755662 9.345105 38 H 12.176032 10.596770 12.001864 12.231567 12.561750 39 H 11.643238 9.809183 11.193011 11.316641 11.725031 40 H 11.901331 10.039296 11.396507 11.494497 12.059546 21 22 23 24 25 21 H 0.000000 22 O 4.521662 0.000000 23 H 3.981482 0.968170 0.000000 24 H 6.735227 2.736017 3.668632 0.000000 25 H 7.129909 3.929386 4.865544 1.758719 0.000000 26 C 6.957332 4.072986 4.889434 3.317751 2.791271 27 O 6.643131 4.471610 5.245385 3.779189 2.800071 28 C 7.827590 5.012532 5.724456 4.528446 4.204924 29 H 8.856696 5.762541 6.532665 4.848547 4.451632 30 H 7.644550 4.696223 5.306094 4.639204 4.716819 31 H 7.855171 5.638636 6.278338 5.371288 4.852093 32 C 9.264844 5.178941 6.058877 3.373893 3.544212 33 C 10.326217 6.049110 6.855766 4.367342 4.804996 34 H 11.331300 7.086383 7.912913 5.224510 5.452026 35 H 9.566006 5.732386 6.657367 3.694088 3.329098 36 H 6.902539 2.624152 3.201906 2.919569 4.243384 37 H 9.191263 4.914504 5.332655 4.699615 6.051777 38 H 12.409978 7.995013 8.658023 6.580916 7.295487 39 H 11.722301 7.265261 7.808493 6.179591 7.275254 40 H 11.797872 7.525949 8.045176 6.720800 7.668549 26 27 28 29 30 26 C 0.000000 27 O 1.221730 0.000000 28 C 1.518643 2.398230 0.000000 29 H 2.170517 3.047879 1.089197 0.000000 30 H 2.169193 3.178420 1.089147 1.753163 0.000000 31 H 2.109603 2.489485 1.085570 1.772449 1.785049 32 C 3.151412 4.171755 3.281852 2.806341 3.434720 33 C 4.463537 5.536718 4.334107 3.727698 4.274575 34 H 5.194872 6.191967 4.986358 4.203021 5.047558 35 H 3.053404 3.861501 3.274243 2.657849 3.747976 36 H 3.667058 4.671086 3.990563 4.392213 3.393570 37 H 5.586616 6.735400 5.497780 5.482839 4.804788 38 H 7.013846 8.135039 6.671165 6.014018 6.385409 39 H 7.239207 8.376869 7.092608 6.673820 6.644660 40 H 6.973225 8.175730 6.466589 5.995221 5.909512 31 32 33 34 35 31 H 0.000000 32 C 4.314131 0.000000 33 C 5.362321 1.394695 0.000000 34 H 5.940020 2.143925 1.082702 0.000000 35 H 4.169707 1.082142 2.152164 2.468285 0.000000 36 H 4.921786 3.378752 3.858212 4.940806 4.270041 37 H 6.506242 3.855871 3.381295 4.282819 4.937918 38 H 7.657045 4.027582 2.635376 2.384556 4.702770 39 H 8.139382 4.468650 3.271521 3.520308 5.363566 40 H 7.423707 4.446386 3.241065 3.474634 5.335994 36 37 38 39 40 36 H 0.000000 37 H 2.475313 0.000000 38 H 5.547726 3.782909 0.000000 39 H 4.908460 2.757043 1.763338 0.000000 40 H 4.937413 2.819392 1.762302 1.755579 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.920815 1.774450 -0.328803 2 6 0 4.590204 1.072061 -0.239221 3 6 0 3.438596 1.763223 0.160922 4 6 0 2.205993 1.124869 0.259431 5 6 0 2.091255 -0.234019 -0.050553 6 7 0 0.823792 -0.907292 0.018305 7 6 0 -0.091876 -0.745561 -1.131890 8 6 0 -1.565754 -0.588216 -0.823285 9 6 0 -2.078931 0.585842 -0.270335 10 6 0 -3.458938 0.734966 -0.050171 11 6 0 -4.344159 -0.277270 -0.397067 12 6 0 -3.836648 -1.448385 -0.966815 13 6 0 -2.471577 -1.596302 -1.171145 14 1 0 -2.083899 -2.516246 -1.585105 15 1 0 -4.514898 -2.245859 -1.234660 16 1 0 -5.404415 -0.163670 -0.230765 17 8 0 -3.799274 1.953147 0.491493 18 6 0 -5.157815 2.171282 0.847411 19 1 0 -5.194549 3.154198 1.307179 20 1 0 -5.803488 2.156989 -0.032985 21 1 0 -5.502903 1.418830 1.558916 22 8 0 -1.246829 1.626777 0.046298 23 1 0 -1.802652 2.332416 0.407528 24 1 0 0.262437 0.128690 -1.675225 25 1 0 0.013618 -1.608302 -1.793704 26 6 0 0.573662 -1.909372 0.924181 27 8 0 -0.347931 -2.694763 0.761542 28 6 0 1.510611 -2.012301 2.114899 29 1 0 2.492333 -2.382221 1.822101 30 1 0 1.660271 -1.043813 2.590160 31 1 0 1.060609 -2.710132 2.814178 32 6 0 3.228041 -0.929942 -0.463761 33 6 0 4.461534 -0.284523 -0.548056 34 1 0 5.331771 -0.843682 -0.867857 35 1 0 3.144027 -1.977308 -0.722600 36 1 0 1.324163 1.662608 0.570597 37 1 0 3.508013 2.816193 0.405625 38 1 0 6.696511 1.104115 -0.695588 39 1 0 5.871799 2.632390 -1.001507 40 1 0 6.236900 2.149751 0.646467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6029124 0.1616770 0.1406354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1635.4401415607 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.01D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.42D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999930 -0.009936 -0.000673 -0.006432 Ang= -1.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.959845368 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0042 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 -0.000018075 -0.000034246 0.001171344 2 6 0.000109433 -0.000492618 0.003674906 3 6 -0.003104844 0.000289665 0.001907621 4 6 -0.004878784 0.001142077 -0.001135546 5 6 0.000047560 -0.000383069 -0.002117982 6 7 0.006337973 -0.000536286 -0.000944880 7 6 -0.001299083 0.001237119 0.001682838 8 6 0.004623876 -0.000764119 0.001235242 9 6 -0.002494637 0.001297307 -0.000354249 10 6 -0.001789008 0.001550667 0.001017899 11 6 -0.001330900 -0.000408879 -0.005172017 12 6 0.000477629 -0.000767569 -0.003765691 13 6 0.003618615 -0.000907037 0.002153075 14 1 -0.000994648 0.000000809 0.000254013 15 1 -0.000750707 0.000399956 0.001118975 16 1 0.000297036 0.000125065 0.001409604 17 8 0.000387383 -0.000933526 0.000951199 18 6 -0.000807039 0.000718676 -0.000445313 19 1 0.001266025 -0.000490035 -0.000337314 20 1 0.000244612 0.001293268 0.000319129 21 1 -0.000484385 -0.001290218 0.000331134 22 8 -0.002041446 -0.000325378 -0.000421627 23 1 0.000089217 0.000104616 -0.000465349 24 1 0.000862447 0.000136430 -0.000602149 25 1 -0.001321839 0.000491645 -0.000230932 26 6 -0.007773024 0.003733863 -0.002591500 27 8 0.001069508 -0.002586539 -0.000132230 28 6 0.002157218 -0.000125017 0.002630217 29 1 -0.001223472 0.000636711 0.000108034 30 1 0.001061314 -0.001032807 -0.000580612 31 1 -0.000395690 -0.001758563 0.000169896 32 6 0.003507957 -0.000006688 -0.002295248 33 6 0.003149309 -0.000498599 0.002204757 34 1 -0.001037797 0.000214365 -0.000567063 35 1 -0.001080125 0.000187878 0.000338329 36 1 0.002563622 -0.000231228 0.001337566 37 1 0.001014991 -0.000149835 -0.000525153 38 1 -0.001000454 0.000318750 -0.000717481 39 1 0.000712647 0.000998687 -0.000269417 40 1 0.000227585 -0.001155298 -0.000344027 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773024 RMS 0.001796849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006421295 RMS 0.001434915 Search for a local minimum. Step number 4 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.00D-04 DEPred=-1.22D-03 R= 1.64D-01 Trust test= 1.64D-01 RLast= 3.23D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00510 0.00626 0.00793 0.01122 Eigenvalues --- 0.01397 0.01507 0.01720 0.01873 0.01899 Eigenvalues --- 0.01933 0.01986 0.02188 0.02428 0.02624 Eigenvalues --- 0.02663 0.02749 0.02783 0.02823 0.02832 Eigenvalues --- 0.02835 0.02838 0.02847 0.02850 0.02853 Eigenvalues --- 0.02857 0.02864 0.02878 0.02898 0.05833 Eigenvalues --- 0.06451 0.07020 0.07083 0.07123 0.07445 Eigenvalues --- 0.10137 0.10661 0.10673 0.13708 0.15829 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16042 Eigenvalues --- 0.16052 0.21998 0.22077 0.22371 0.22956 Eigenvalues --- 0.23337 0.23980 0.24049 0.24504 0.24900 Eigenvalues --- 0.24953 0.24968 0.24989 0.24995 0.24999 Eigenvalues --- 0.25000 0.25146 0.30094 0.30271 0.31294 Eigenvalues --- 0.31980 0.32011 0.32041 0.32059 0.32074 Eigenvalues --- 0.32168 0.32182 0.32189 0.32211 0.32239 Eigenvalues --- 0.32328 0.32946 0.33191 0.33302 0.33321 Eigenvalues --- 0.33324 0.33356 0.33494 0.35832 0.36922 Eigenvalues --- 0.42829 0.43242 0.47864 0.49711 0.49840 Eigenvalues --- 0.50322 0.50644 0.50945 0.52254 0.53196 Eigenvalues --- 0.54641 0.55894 0.56178 0.56299 0.56418 Eigenvalues --- 0.56731 0.56850 0.60226 1.00235 RFO step: Lambda=-9.69910231D-04 EMin= 4.42084747D-03 Quartic linear search produced a step of -0.45722. Iteration 1 RMS(Cart)= 0.10777697 RMS(Int)= 0.00109917 Iteration 2 RMS(Cart)= 0.00286089 RMS(Int)= 0.00010051 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00010051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84835 0.00016 0.00063 0.00028 0.00091 2.84927 R2 2.05762 0.00125 0.00056 0.00323 0.00378 2.06140 R3 2.06231 0.00124 0.00039 0.00338 0.00378 2.06608 R4 2.06310 0.00121 0.00040 0.00325 0.00365 2.06676 R5 2.64833 -0.00290 -0.00363 0.00050 -0.00313 2.64520 R6 2.64039 -0.00255 -0.00269 -0.00056 -0.00326 2.63713 R7 2.62972 -0.00338 -0.00245 -0.00134 -0.00378 2.62593 R8 2.04706 0.00115 0.00047 0.00306 0.00353 2.05059 R9 2.64280 -0.00376 -0.00400 0.00049 -0.00351 2.63929 R10 2.03846 0.00287 0.00231 0.00209 0.00441 2.04287 R11 2.71523 -0.00263 -0.00146 -0.00030 -0.00176 2.71347 R12 2.63705 -0.00266 -0.00302 0.00020 -0.00283 2.63423 R13 2.79497 0.00016 -0.00509 0.00867 0.00358 2.79856 R14 2.59612 0.00324 0.00242 0.00074 0.00316 2.59928 R15 2.86112 -0.00163 -0.00195 0.00308 0.00113 2.86225 R16 2.05717 0.00092 0.00113 0.00180 0.00293 2.06010 R17 2.06443 0.00129 0.00151 0.00131 0.00282 2.06725 R18 2.63718 -0.00531 -0.00358 -0.00107 -0.00466 2.63252 R19 2.64410 -0.00168 -0.00473 0.00401 -0.00072 2.64338 R20 2.65581 -0.00114 -0.00433 0.00388 -0.00045 2.65535 R21 2.58844 -0.00011 0.00095 -0.00181 -0.00086 2.58758 R22 2.62432 -0.00273 -0.00163 -0.00178 -0.00340 2.62092 R23 2.60014 0.00067 -0.00085 0.00289 0.00204 2.60217 R24 2.64135 -0.00154 -0.00395 0.00212 -0.00183 2.63953 R25 2.03942 0.00135 0.00109 0.00238 0.00347 2.04289 R26 2.62329 -0.00406 -0.00144 -0.00391 -0.00535 2.61793 R27 2.04207 0.00139 0.00030 0.00409 0.00439 2.04646 R28 2.04226 0.00096 0.00068 0.00240 0.00308 2.04534 R29 2.68573 -0.00003 -0.00224 0.00340 0.00116 2.68689 R30 2.05178 0.00139 0.00107 0.00286 0.00394 2.05571 R31 2.06335 0.00128 0.00041 0.00349 0.00390 2.06725 R32 2.06275 0.00130 0.00052 0.00337 0.00390 2.06665 R33 1.82958 -0.00005 -0.00062 0.00131 0.00069 1.83027 R34 2.30873 -0.00073 -0.00135 0.00134 -0.00001 2.30872 R35 2.86982 0.00030 0.00096 -0.00073 0.00023 2.87005 R36 2.05828 0.00090 -0.00038 0.00446 0.00409 2.06237 R37 2.05819 0.00150 0.00098 0.00300 0.00398 2.06217 R38 2.05143 0.00144 0.00056 0.00370 0.00426 2.05569 R39 2.63559 -0.00316 -0.00308 -0.00018 -0.00326 2.63233 R40 2.04495 0.00113 0.00046 0.00299 0.00345 2.04840 R41 2.04601 0.00120 0.00048 0.00310 0.00359 2.04960 A1 1.94125 0.00037 0.00083 0.00133 0.00216 1.94340 A2 1.94263 -0.00015 -0.00047 -0.00014 -0.00061 1.94202 A3 1.94195 -0.00023 -0.00034 -0.00085 -0.00119 1.94076 A4 1.88424 -0.00014 -0.00080 0.00002 -0.00078 1.88346 A5 1.88209 -0.00008 -0.00053 0.00009 -0.00045 1.88165 A6 1.86858 0.00023 0.00131 -0.00048 0.00083 1.86941 A7 2.10897 -0.00034 -0.00133 0.00123 -0.00011 2.10886 A8 2.11835 -0.00010 0.00052 -0.00097 -0.00045 2.11789 A9 2.05587 0.00044 0.00082 -0.00026 0.00056 2.05643 A10 2.11979 -0.00031 -0.00096 0.00092 -0.00003 2.11976 A11 2.08430 0.00015 0.00066 -0.00096 -0.00030 2.08400 A12 2.07907 0.00016 0.00029 0.00005 0.00035 2.07942 A13 2.09752 -0.00015 0.00015 -0.00056 -0.00041 2.09712 A14 2.11278 -0.00023 -0.00190 0.00126 -0.00064 2.11214 A15 2.07288 0.00038 0.00175 -0.00072 0.00103 2.07391 A16 2.11420 -0.00391 -0.00681 0.00541 -0.00138 2.11282 A17 2.07530 0.00091 0.00089 -0.00022 0.00069 2.07598 A18 2.09336 0.00300 0.00574 -0.00506 0.00069 2.09406 A19 2.04610 -0.00262 -0.00645 0.01051 0.00473 2.05083 A20 2.13412 0.00031 0.00243 -0.00844 -0.00539 2.12873 A21 2.07125 0.00243 0.01262 -0.01663 -0.00349 2.06776 A22 2.04376 -0.00334 -0.00279 -0.00271 -0.00535 2.03841 A23 1.84882 0.00054 -0.00621 0.00615 0.00003 1.84885 A24 1.90178 0.00090 0.01006 -0.01212 -0.00195 1.89983 A25 1.91252 -0.00115 -0.00989 0.00278 -0.00703 1.90549 A26 1.87503 0.00337 0.01140 0.00051 0.01201 1.88703 A27 1.87594 -0.00019 -0.00352 0.00619 0.00257 1.87851 A28 2.12488 -0.00642 -0.00990 0.00546 -0.00442 2.12046 A29 2.09979 0.00457 0.00613 -0.00280 0.00334 2.10313 A30 2.05621 0.00186 0.00408 -0.00272 0.00135 2.05756 A31 2.10880 -0.00030 -0.00068 0.00063 -0.00005 2.10875 A32 2.10313 -0.00290 -0.00430 0.00220 -0.00210 2.10103 A33 2.07107 0.00320 0.00504 -0.00286 0.00219 2.07326 A34 2.10533 -0.00128 -0.00251 -0.00001 -0.00252 2.10281 A35 1.98067 0.00171 0.00347 0.00024 0.00371 1.98438 A36 2.19690 -0.00042 -0.00090 -0.00017 -0.00107 2.19583 A37 2.07269 0.00109 0.00277 0.00018 0.00296 2.07565 A38 2.10716 -0.00002 0.00022 0.00087 0.00109 2.10825 A39 2.10333 -0.00108 -0.00299 -0.00106 -0.00405 2.09928 A40 2.10171 -0.00029 -0.00045 -0.00084 -0.00128 2.10044 A41 2.08457 0.00033 0.00044 0.00102 0.00145 2.08602 A42 2.09680 -0.00004 0.00002 -0.00018 -0.00017 2.09664 A43 2.12145 -0.00109 -0.00324 0.00286 -0.00038 2.12107 A44 2.06723 0.00076 0.00312 -0.00212 0.00100 2.06822 A45 2.09420 0.00033 0.00019 -0.00091 -0.00072 2.09348 A46 2.06112 0.00019 -0.00095 0.00412 0.00317 2.06429 A47 1.85181 0.00017 0.00048 0.00005 0.00054 1.85235 A48 1.94049 -0.00033 0.00134 -0.00360 -0.00225 1.93823 A49 1.93867 -0.00027 0.00024 -0.00143 -0.00119 1.93748 A50 1.91058 -0.00004 -0.00269 0.00296 0.00027 1.91085 A51 1.91488 -0.00018 -0.00164 0.00055 -0.00109 1.91379 A52 1.90668 0.00063 0.00208 0.00152 0.00360 1.91028 A53 1.86646 0.00084 -0.00042 0.00587 0.00545 1.87190 A54 2.11586 0.00143 0.00142 0.00268 0.00377 2.11963 A55 2.04217 0.00150 0.00172 0.00063 0.00203 2.04421 A56 2.12493 -0.00289 -0.00356 -0.00262 -0.00650 2.11843 A57 1.94801 -0.00135 0.00297 -0.01023 -0.00725 1.94077 A58 1.94620 0.00064 0.00150 -0.00076 0.00074 1.94694 A59 1.86804 0.00149 -0.00045 0.00889 0.00844 1.87647 A60 1.87073 0.00050 0.00191 0.00079 0.00271 1.87344 A61 1.90548 -0.00042 -0.00200 -0.00084 -0.00283 1.90265 A62 1.92569 -0.00093 -0.00416 0.00209 -0.00209 1.92360 A63 2.10317 -0.00067 -0.00090 0.00056 -0.00034 2.10284 A64 2.08318 0.00055 0.00118 -0.00043 0.00075 2.08393 A65 2.09682 0.00012 -0.00028 -0.00013 -0.00041 2.09641 A66 2.11460 -0.00022 -0.00007 -0.00038 -0.00045 2.11415 A67 2.08598 0.00019 0.00058 -0.00023 0.00034 2.08632 A68 2.08257 0.00003 -0.00051 0.00063 0.00012 2.08268 D1 -3.09801 0.00005 0.00087 0.00025 0.00112 -3.09689 D2 0.04561 -0.00003 -0.00095 0.00071 -0.00024 0.04536 D3 -0.99610 0.00002 0.00010 0.00108 0.00118 -0.99492 D4 2.14752 -0.00006 -0.00172 0.00154 -0.00019 2.14733 D5 1.08645 0.00006 0.00121 -0.00018 0.00103 1.08748 D6 -2.05312 -0.00002 -0.00061 0.00027 -0.00033 -2.05345 D7 -3.13158 -0.00005 -0.00046 -0.00136 -0.00182 -3.13341 D8 0.00305 0.00003 -0.00042 0.00084 0.00042 0.00347 D9 0.00806 0.00003 0.00129 -0.00180 -0.00051 0.00755 D10 -3.14050 0.00011 0.00133 0.00040 0.00173 -3.13876 D11 -3.14147 -0.00000 0.00029 -0.00019 0.00009 -3.14138 D12 -0.01040 0.00003 -0.00002 0.00171 0.00168 -0.00871 D13 0.00209 -0.00008 -0.00148 0.00025 -0.00123 0.00086 D14 3.13316 -0.00005 -0.00179 0.00215 0.00036 3.13352 D15 -0.00647 0.00012 0.00203 -0.00057 0.00146 -0.00501 D16 3.13878 0.00018 -0.00091 0.00550 0.00460 -3.13981 D17 -3.14112 0.00004 0.00199 -0.00276 -0.00077 3.14129 D18 0.00412 0.00010 -0.00095 0.00331 0.00237 0.00649 D19 -3.11969 0.00003 0.00069 -0.00122 -0.00048 -3.12016 D20 -0.00533 -0.00022 -0.00513 0.00447 -0.00066 -0.00599 D21 0.01833 -0.00003 0.00357 -0.00714 -0.00355 0.01479 D22 3.13269 -0.00028 -0.00226 -0.00146 -0.00374 3.12896 D23 1.41287 -0.00049 -0.03256 0.04683 0.01404 1.42691 D24 -2.00040 0.00038 0.01313 -0.01664 -0.00328 -2.00369 D25 -1.70121 -0.00020 -0.02656 0.04101 0.01423 -1.68698 D26 1.16871 0.00067 0.01913 -0.02246 -0.00310 1.16561 D27 0.01536 0.00017 0.00495 -0.00600 -0.00105 0.01431 D28 -3.12246 0.00016 0.00475 -0.00583 -0.00109 -3.12355 D29 3.13005 -0.00019 -0.00109 -0.00022 -0.00127 3.12878 D30 -0.00777 -0.00020 -0.00129 -0.00006 -0.00131 -0.00908 D31 -2.45331 0.00410 0.02447 0.06167 0.08610 -2.36721 D32 -0.31502 0.00081 0.00521 0.06835 0.07347 -0.24155 D33 1.69854 0.00129 0.00264 0.07290 0.07553 1.77407 D34 0.94985 0.00358 -0.01854 0.12166 0.10316 1.05302 D35 3.08814 0.00028 -0.03780 0.12833 0.09054 -3.10451 D36 -1.18149 0.00076 -0.04037 0.13288 0.09260 -1.08889 D37 -2.80920 -0.00074 -0.03514 0.01217 -0.02280 -2.83200 D38 0.30988 0.00128 -0.00154 0.04651 0.04526 0.35515 D39 0.05697 -0.00062 0.00934 -0.04812 -0.03907 0.01790 D40 -3.10713 0.00140 0.04295 -0.01378 0.02900 -3.07814 D41 1.26464 -0.00164 -0.05054 0.05059 0.00003 1.26468 D42 -1.95135 -0.00145 -0.04498 0.04953 0.00456 -1.94679 D43 -0.84044 0.00096 -0.03279 0.04210 0.00935 -0.83109 D44 2.22676 0.00116 -0.02723 0.04104 0.01388 2.24064 D45 -2.87340 -0.00007 -0.02954 0.03301 0.00341 -2.87000 D46 0.19379 0.00012 -0.02398 0.03196 0.00794 0.20173 D47 3.08869 0.00013 0.00641 -0.00777 -0.00131 3.08738 D48 -0.03205 -0.00022 0.00184 -0.00563 -0.00378 -0.03583 D49 0.01972 -0.00018 0.00090 -0.00672 -0.00582 0.01390 D50 -3.10102 -0.00053 -0.00368 -0.00459 -0.00829 -3.10931 D51 -3.07942 0.00026 -0.00674 0.00676 0.00006 -3.07935 D52 0.08881 0.00031 -0.01026 0.01454 0.00433 0.09314 D53 -0.00935 0.00010 -0.00189 0.00609 0.00419 -0.00516 D54 -3.12430 0.00015 -0.00540 0.01386 0.00845 -3.11585 D55 -0.01654 0.00014 0.00171 0.00110 0.00282 -0.01371 D56 -3.13422 -0.00008 -0.00111 -0.00142 -0.00253 -3.13675 D57 3.10458 0.00042 0.00615 -0.00094 0.00521 3.10979 D58 -0.01310 0.00019 0.00332 -0.00346 -0.00015 -0.01325 D59 3.13716 0.00002 0.00585 -0.01136 -0.00551 3.13165 D60 0.01597 -0.00029 0.00140 -0.00931 -0.00791 0.00807 D61 0.00226 0.00002 -0.00323 0.00525 0.00201 0.00427 D62 -3.13922 -0.00006 -0.00109 -0.00017 -0.00128 -3.14049 D63 3.11678 0.00030 0.00001 0.00811 0.00812 3.12491 D64 -0.02469 0.00022 0.00215 0.00269 0.00483 -0.01986 D65 -3.06104 -0.00015 0.01263 -0.02204 -0.00941 -3.07045 D66 0.10595 -0.00038 0.00964 -0.02473 -0.01509 0.09086 D67 0.00812 -0.00011 0.00224 -0.00591 -0.00367 0.00444 D68 3.13428 -0.00004 0.00279 -0.00570 -0.00290 3.13138 D69 -3.13359 -0.00003 0.00012 -0.00051 -0.00040 -3.13400 D70 -0.00744 0.00004 0.00067 -0.00029 0.00037 -0.00706 D71 -0.00455 0.00004 0.00033 0.00020 0.00054 -0.00401 D72 3.11000 -0.00000 0.00393 -0.00771 -0.00375 3.10624 D73 -3.13060 -0.00004 -0.00022 -0.00003 -0.00025 -3.13085 D74 -0.01605 -0.00008 0.00338 -0.00794 -0.00455 -0.02060 D75 3.07991 0.00008 -0.00012 0.00521 0.00510 3.08500 D76 -1.12740 -0.00004 -0.00233 0.00685 0.00452 -1.12288 D77 0.99985 0.00035 0.00144 0.00530 0.00673 1.00658 D78 -1.25036 -0.00143 -0.00825 -0.05031 -0.05852 -1.30888 D79 0.84140 -0.00127 -0.00272 -0.05680 -0.05949 0.78191 D80 2.94894 -0.00108 -0.00723 -0.04899 -0.05616 2.89278 D81 1.86860 0.00066 0.02539 -0.01571 0.00964 1.87823 D82 -2.32283 0.00082 0.03092 -0.02220 0.00867 -2.31416 D83 -0.21529 0.00101 0.02641 -0.01439 0.01199 -0.20330 D84 -0.01390 -0.00001 -0.00166 0.00369 0.00204 -0.01187 D85 3.13819 -0.00004 -0.00135 0.00180 0.00045 3.13864 D86 3.12389 0.00000 -0.00145 0.00352 0.00208 3.12597 D87 -0.00721 -0.00003 -0.00115 0.00163 0.00049 -0.00671 Item Value Threshold Converged? Maximum Force 0.006421 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.365690 0.001800 NO RMS Displacement 0.108454 0.001200 NO Predicted change in Energy=-9.492464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358359 0.081480 -0.029948 2 6 0 0.210060 0.010390 1.468823 3 6 0 1.309005 -0.281007 2.285393 4 6 0 1.185073 -0.359239 3.667227 5 6 0 -0.053528 -0.139729 4.274120 6 7 0 -0.198133 -0.189978 5.701844 7 6 0 0.176776 1.019247 6.470206 8 6 0 0.997224 0.803697 7.725006 9 6 0 2.339837 0.437441 7.662667 10 6 0 3.104902 0.304219 8.833727 11 6 0 2.539191 0.551595 10.075642 12 6 0 1.196319 0.929932 10.143062 13 6 0 0.443972 1.049726 8.985989 14 1 0 -0.604462 1.311326 9.047864 15 1 0 0.742244 1.116192 11.108401 16 1 0 3.123390 0.451628 10.979735 17 8 0 4.413290 -0.057064 8.601880 18 6 0 5.252256 -0.305158 9.722694 19 1 0 6.209262 -0.627732 9.318374 20 1 0 5.394230 0.602923 10.315943 21 1 0 4.836499 -1.093182 10.356869 22 8 0 2.943250 0.221419 6.452634 23 1 0 3.866593 -0.011363 6.629588 24 1 0 0.736918 1.650526 5.780151 25 1 0 -0.733858 1.558258 6.747557 26 6 0 -0.960557 -1.151530 6.323184 27 8 0 -1.342546 -1.015658 7.475673 28 6 0 -1.255988 -2.416395 5.536111 29 1 0 -2.010404 -2.236269 4.768337 30 1 0 -0.363782 -2.793251 5.033335 31 1 0 -1.633695 -3.157495 6.237163 32 6 0 -1.152977 0.164243 3.472888 33 6 0 -1.021106 0.230784 2.087773 34 1 0 -1.889532 0.466119 1.482123 35 1 0 -2.114096 0.352586 3.937394 36 1 0 2.038909 -0.583168 4.291299 37 1 0 2.279157 -0.454254 1.831206 38 1 0 -0.580640 0.361995 -0.509054 39 1 0 1.115756 0.814991 -0.319202 40 1 0 0.669652 -0.882304 -0.442689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507766 0.000000 3 C 2.529017 1.399779 0.000000 4 C 3.814025 2.433157 1.389584 0.000000 5 C 4.329386 2.821650 2.414848 1.396651 0.000000 6 N 5.765137 4.257374 3.735222 2.466085 1.435908 7 C 6.569960 5.102228 4.526064 3.282313 2.493803 8 C 7.814669 6.355218 5.555464 4.225315 3.728639 9 C 7.951685 6.563690 5.522124 4.234587 4.188505 10 C 9.282125 7.918855 6.815307 5.551455 5.564421 11 C 10.348912 8.932809 7.930609 6.612945 6.392008 12 C 10.242665 8.778422 7.951228 6.602919 6.095143 13 C 9.068183 7.592280 6.886008 5.551904 4.885081 14 H 9.211200 7.732900 7.206101 5.911386 5.019733 15 H 11.192891 9.717381 8.950913 7.598952 6.994140 16 H 11.357620 9.956889 8.911808 7.608374 7.443640 17 O 9.537825 8.279626 7.041643 5.904532 6.220032 18 C 10.918504 9.677277 8.418031 7.294765 7.606948 19 H 11.051116 9.900155 8.578785 7.566375 8.056375 20 H 11.518218 10.271234 9.053183 7.927685 8.169040 21 H 11.371874 10.080633 8.845991 7.656559 7.862650 22 O 6.980337 5.687990 4.504340 3.344674 3.722503 23 H 7.527665 6.324887 5.048365 4.010879 4.575155 24 H 6.030129 4.642755 4.033787 2.950330 2.469402 25 H 7.021992 5.581389 5.240905 4.104573 3.076345 26 C 6.604706 5.126912 4.713012 3.505077 2.458680 27 O 7.773746 6.288530 5.874473 4.617792 3.560725 28 C 6.310824 4.957965 4.658996 3.699108 2.867358 29 H 5.831512 4.567792 4.583289 3.866103 2.910171 30 H 5.867060 4.571153 4.081761 3.192118 2.777381 31 H 7.330479 6.014316 5.705274 4.730778 3.931587 32 C 3.815868 2.428543 2.769431 2.403805 1.393973 33 C 2.531788 1.395508 2.393826 2.776693 2.419422 34 H 2.736296 2.148523 3.381432 3.861229 3.396058 35 H 4.682556 3.407733 3.853332 3.385882 2.145158 36 H 4.683928 3.415168 2.155857 1.081040 2.138977 37 H 2.727704 2.151366 1.085124 2.139397 3.392370 38 H 1.090848 2.158895 3.434115 4.591213 4.838215 39 H 1.093324 2.159792 2.832398 4.156349 4.835010 40 H 1.093681 2.159167 2.865792 4.175005 4.829358 6 7 8 9 10 6 N 0.000000 7 C 1.480932 0.000000 8 C 2.551364 1.514636 0.000000 9 C 3.267993 2.537577 1.393069 0.000000 10 C 4.578533 3.830329 2.433320 1.405153 0.000000 11 C 5.212771 4.335767 2.822535 2.423885 1.386930 12 C 4.787809 3.812784 2.429520 2.775345 2.397616 13 C 3.568581 2.530116 1.398819 2.391731 2.767582 14 H 3.689833 2.709237 2.138466 3.369176 3.849610 15 H 5.641033 4.673544 3.407349 3.858250 3.378697 16 H 6.268996 5.416695 3.903562 3.408386 2.151144 17 O 5.449138 4.863182 3.630335 2.329348 1.377011 18 C 6.774013 6.171971 4.829660 3.643810 2.402651 19 H 7.370593 6.871353 5.634994 4.341475 3.277265 20 H 7.293362 6.494986 5.107536 4.049268 2.743576 21 H 6.916109 6.425070 5.026419 3.979303 2.696501 22 O 3.255952 2.879274 2.396873 1.369290 2.388011 23 H 4.173082 3.834359 3.177663 1.897277 2.353295 24 H 2.065891 1.090160 2.137133 2.754050 4.091970 25 H 2.106382 1.093942 2.126361 3.397243 4.545415 26 C 1.375477 2.455079 3.101762 3.900211 4.994996 27 O 2.266693 2.731326 2.974348 3.963132 4.833857 28 C 2.470518 3.837836 4.498580 5.059307 6.106830 29 H 2.888437 4.275336 5.198953 5.869453 7.010551 30 H 2.692838 4.109981 4.694195 4.965916 6.005753 31 H 3.339695 4.558211 4.982615 5.544780 6.417157 32 C 2.450600 3.388685 4.807574 5.461560 6.847461 33 C 3.730393 4.611108 6.015005 6.512918 7.908049 34 H 4.593183 5.427388 6.886284 7.489160 8.889132 35 H 2.660558 3.479607 4.922379 5.807098 7.156421 36 H 2.673685 3.283734 3.846927 3.535297 4.749468 37 H 4.603112 5.302030 6.161386 5.899554 7.091716 38 H 6.247098 7.050938 8.395505 8.678243 10.043611 39 H 6.244138 6.857074 8.045090 8.084006 9.380496 40 H 6.244009 7.186580 8.346326 8.380218 9.663859 11 12 13 14 15 11 C 0.000000 12 C 1.396778 0.000000 13 C 2.413591 1.385351 0.000000 14 H 3.393534 2.141899 1.082348 0.000000 15 H 2.148111 1.082939 2.144299 2.469313 0.000000 16 H 1.081049 2.154623 3.392938 4.285801 2.475491 17 O 2.460628 3.701123 4.138601 5.220080 4.597364 18 C 2.866936 4.260609 5.049559 6.113065 4.927538 19 H 3.928573 5.313758 6.013561 7.089426 6.011135 20 H 2.865593 4.214176 5.145237 6.172047 4.746831 21 H 2.839367 4.170086 5.075989 6.090912 4.712649 22 O 3.660392 4.144035 3.653816 4.528728 5.226970 23 H 3.735533 4.512305 4.288691 5.252418 5.576083 24 H 4.786134 4.445818 3.274778 3.548564 5.354978 25 H 4.775183 3.955987 2.580012 2.317139 4.625069 26 C 5.406460 4.855519 3.729445 3.690033 5.562409 27 O 4.927880 4.164868 3.120659 2.903689 4.699771 28 C 6.619644 6.199655 5.177405 5.162636 6.893658 29 H 7.525854 7.013956 5.883053 5.733800 7.681958 30 H 6.711193 6.511937 5.571751 5.746471 7.308452 31 H 6.775267 6.322348 5.438148 5.378636 6.902061 32 C 7.574860 7.113135 5.807633 5.718131 7.924590 33 C 8.751268 8.384120 7.099472 7.055781 9.233910 34 H 9.667960 9.205947 7.879964 7.720506 10.000704 35 H 7.705243 7.057088 5.702458 5.414340 7.756618 36 H 5.915791 6.102668 5.220180 5.762068 7.144371 37 H 8.309637 8.495614 7.537955 7.969484 9.533874 38 H 11.036533 10.814237 9.574896 9.603982 11.716830 39 H 10.495157 10.463206 9.332362 9.536636 11.437673 40 H 10.778985 10.752661 9.627234 9.823746 11.722924 16 17 18 19 20 16 H 0.000000 17 O 2.752600 0.000000 18 C 2.585527 1.421843 0.000000 19 H 3.667116 2.016070 1.087836 0.000000 20 H 2.370701 2.082267 1.093943 1.781553 0.000000 21 H 2.389381 2.081497 1.093624 1.783141 1.785920 22 O 4.536529 2.618746 4.037584 4.427229 4.591079 23 H 4.437397 2.047170 3.402012 3.619058 4.037355 24 H 5.845364 4.939001 6.305285 6.903335 6.584940 25 H 5.832180 5.704464 6.939548 7.719752 7.155383 26 C 6.397828 5.938733 7.132465 7.787928 7.707369 27 O 5.863102 5.942802 7.003237 7.783048 7.488063 28 C 7.552321 6.863389 8.021349 8.557733 8.728601 29 H 8.494828 7.791588 9.001171 9.531691 9.678096 30 H 7.619008 6.560614 7.727909 8.139775 8.520249 31 H 7.625459 7.195178 8.228066 8.798042 8.953709 32 C 8.644227 7.572243 8.961441 9.433954 9.480810 33 C 9.812880 8.488175 9.896178 10.261426 10.440201 34 H 10.739378 9.523142 10.931926 11.322270 11.450252 35 H 8.776995 8.033182 9.389647 9.959631 9.855126 36 H 6.854347 4.949301 6.316877 6.531869 6.997237 37 H 9.231952 7.110155 8.434283 8.457748 9.100113 38 H 12.071460 10.398272 11.796458 11.985853 12.366797 39 H 11.481664 9.550912 10.918106 10.995823 11.465453 40 H 11.758911 9.823445 11.165499 11.226328 11.843804 21 22 23 24 25 21 H 0.000000 22 O 4.533831 0.000000 23 H 4.000459 0.968536 0.000000 24 H 6.729104 2.713389 3.643937 0.000000 25 H 7.147457 3.923677 4.862280 1.762830 0.000000 26 C 7.062569 4.140225 4.969430 3.320817 2.752169 27 O 6.818204 4.576573 5.372113 3.782526 2.743300 28 C 7.880927 5.042984 5.763741 4.535535 4.187850 29 H 8.911701 5.780638 6.553896 4.866078 4.466018 30 H 7.633687 4.694583 5.308766 4.638580 4.691603 31 H 7.943348 5.693147 6.348646 5.380124 4.827891 32 C 9.211087 5.065691 5.932256 3.332297 3.583628 33 C 10.219705 5.896458 6.676550 4.328969 4.853688 34 H 11.244200 6.936976 7.736753 5.174370 5.500286 35 H 9.571347 5.649813 6.568790 3.634375 3.354954 36 H 6.699086 2.477208 3.022413 2.983496 4.278684 37 H 8.923853 4.717536 5.073516 4.733156 6.107288 38 H 12.228295 7.804015 8.418876 6.553653 7.356148 39 H 11.465755 7.039164 7.519019 6.167961 7.342520 40 H 11.577458 7.343904 7.809998 6.718890 7.721775 26 27 28 29 30 26 C 0.000000 27 O 1.221723 0.000000 28 C 1.518765 2.394046 0.000000 29 H 2.167115 3.043944 1.091360 0.000000 30 H 2.171428 3.175347 1.091254 1.758356 0.000000 31 H 2.117642 2.491212 1.087826 1.774266 1.787332 32 C 3.145230 4.177366 3.305630 2.859340 3.435781 33 C 4.455690 5.539532 4.353592 3.774981 4.272376 34 H 5.188030 6.198185 5.014487 4.256373 5.055938 35 H 3.047132 3.871279 3.310514 2.720917 3.763107 36 H 3.667205 4.664925 3.970721 4.399687 3.347837 37 H 5.582097 6.729926 5.483937 5.495693 4.765466 38 H 7.008179 8.138445 6.687269 6.053598 6.381276 39 H 7.231845 8.375835 7.095895 6.705678 6.622545 40 H 6.964705 8.171119 6.465878 6.014209 5.891226 31 32 33 34 35 31 H 0.000000 32 C 4.348131 0.000000 33 C 5.391951 1.392969 0.000000 34 H 5.983848 2.144012 1.084600 0.000000 35 H 4.223789 1.083969 2.151874 2.468132 0.000000 36 H 4.888923 3.378839 3.857686 4.942178 4.271807 37 H 6.483084 3.854504 3.380361 4.283329 4.938389 38 H 7.681613 4.027722 2.637183 2.385126 4.703454 39 H 8.144081 4.466607 3.271239 3.521114 5.363243 40 H 7.423094 4.443983 3.240503 3.474560 5.334729 36 37 38 39 40 36 H 0.000000 37 H 2.475156 0.000000 38 H 5.549663 3.784378 0.000000 39 H 4.905485 2.754767 1.766071 0.000000 40 H 4.937104 2.818569 1.765195 1.759281 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.801323 1.905768 -0.295526 2 6 0 4.499996 1.148026 -0.219810 3 6 0 3.328290 1.776605 0.217653 4 6 0 2.124121 1.088223 0.301629 5 6 0 2.059685 -0.259408 -0.059441 6 7 0 0.820267 -0.982399 -0.005062 7 6 0 -0.110799 -0.830433 -1.146633 8 6 0 -1.573783 -0.626071 -0.811916 9 6 0 -2.038441 0.576392 -0.283884 10 6 0 -3.407942 0.773752 -0.038997 11 6 0 -4.326285 -0.222609 -0.334782 12 6 0 -3.866937 -1.426112 -0.874754 13 6 0 -2.514478 -1.619129 -1.104529 14 1 0 -2.162076 -2.566131 -1.492441 15 1 0 -4.574546 -2.214213 -1.100457 16 1 0 -5.381147 -0.075778 -0.149380 17 8 0 -3.704514 2.015412 0.477226 18 6 0 -5.050775 2.288152 0.844420 19 1 0 -5.049947 3.286629 1.276195 20 1 0 -5.708092 2.269224 -0.029815 21 1 0 -5.408886 1.567500 1.584982 22 8 0 -1.166504 1.597114 -0.014061 23 1 0 -1.687674 2.335759 0.333568 24 1 0 0.249779 0.027293 -1.714733 25 1 0 -0.028762 -1.711788 -1.789434 26 6 0 0.625892 -2.030077 0.864724 27 8 0 -0.278314 -2.835160 0.700838 28 6 0 1.545346 -2.108290 2.071013 29 1 0 2.539876 -2.456764 1.787215 30 1 0 1.665755 -1.133783 2.547115 31 1 0 1.107779 -2.816995 2.770755 32 6 0 3.216798 -0.893414 -0.509203 33 6 0 4.421493 -0.197736 -0.580651 34 1 0 5.310962 -0.710212 -0.930753 35 1 0 3.171487 -1.934587 -0.807354 36 1 0 1.223045 1.581128 0.638902 37 1 0 3.359548 2.823317 0.502100 38 1 0 6.601174 1.282179 -0.697180 39 1 0 5.709827 2.788236 -0.934460 40 1 0 6.113644 2.255025 0.692711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5768734 0.1666533 0.1421183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1637.5576875720 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.01D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.10D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004606 -0.002163 -0.000570 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.961058322 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0042 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 0.000180610 -0.000030540 0.000059579 2 6 -0.000020767 -0.000162795 0.001665865 3 6 -0.001020497 0.000116529 0.000296184 4 6 -0.002060592 0.000334416 0.000164016 5 6 -0.000124732 0.000001722 -0.001329226 6 7 0.003148246 0.000119840 -0.000042399 7 6 -0.001037017 0.001384360 0.000208257 8 6 0.001741014 -0.000543445 0.000592604 9 6 -0.000449983 0.000532390 -0.000091714 10 6 -0.000417031 0.000695443 0.000825708 11 6 -0.000445861 -0.000444979 -0.001989107 12 6 0.000247641 -0.000274259 -0.000948714 13 6 0.000370766 -0.000622992 0.000739260 14 1 0.000106912 -0.000081312 -0.000118841 15 1 0.000087180 0.000044991 -0.000174865 16 1 -0.000019065 0.000122847 0.000245525 17 8 -0.000094840 -0.000670189 0.000166202 18 6 -0.000771596 0.000696353 0.000098262 19 1 -0.000002887 0.000029503 0.000001040 20 1 0.000086722 -0.000070243 -0.000089005 21 1 0.000147166 -0.000146147 -0.000192173 22 8 -0.000804108 -0.000291501 -0.000413262 23 1 -0.000402456 0.000339187 0.000071934 24 1 -0.000163829 -0.000394711 -0.000304660 25 1 0.000149222 -0.000297120 0.000261789 26 6 0.000428391 -0.001113181 0.001189057 27 8 -0.000755989 0.000700376 -0.000804533 28 6 -0.000366154 0.000432788 -0.000172789 29 1 -0.000322926 -0.000333226 0.000243033 30 1 -0.000176417 -0.000119926 0.000039430 31 1 0.000106325 0.000012578 -0.000246835 32 6 0.001251344 0.000129211 -0.001021824 33 6 0.000862747 -0.000222778 0.000803616 34 1 0.000008644 -0.000019093 0.000068411 35 1 -0.000012677 0.000010365 -0.000113576 36 1 0.000668289 0.000140244 0.000305098 37 1 -0.000048681 -0.000034007 0.000011167 38 1 0.000087415 -0.000001832 -0.000032294 39 1 -0.000081971 0.000037242 0.000020039 40 1 -0.000078556 -0.000006106 0.000009742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148246 RMS 0.000635816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003094875 RMS 0.000680270 Search for a local minimum. Step number 5 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.21D-03 DEPred=-9.49D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4270D+00 7.6005D-01 Trust test= 1.28D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00482 0.00625 0.00627 0.01395 Eigenvalues --- 0.01500 0.01529 0.01812 0.01867 0.01909 Eigenvalues --- 0.01981 0.02137 0.02204 0.02435 0.02622 Eigenvalues --- 0.02664 0.02748 0.02811 0.02823 0.02834 Eigenvalues --- 0.02836 0.02838 0.02846 0.02849 0.02853 Eigenvalues --- 0.02858 0.02872 0.02879 0.02898 0.05745 Eigenvalues --- 0.06408 0.07056 0.07073 0.07130 0.07415 Eigenvalues --- 0.10133 0.10604 0.10680 0.13651 0.15792 Eigenvalues --- 0.15961 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16045 Eigenvalues --- 0.16368 0.21896 0.22003 0.22274 0.22949 Eigenvalues --- 0.23148 0.23786 0.24033 0.24184 0.24902 Eigenvalues --- 0.24934 0.24973 0.24992 0.24996 0.24997 Eigenvalues --- 0.25079 0.26039 0.29809 0.30095 0.31240 Eigenvalues --- 0.31734 0.31986 0.32015 0.32059 0.32097 Eigenvalues --- 0.32146 0.32170 0.32191 0.32207 0.32224 Eigenvalues --- 0.32359 0.32945 0.33236 0.33319 0.33324 Eigenvalues --- 0.33352 0.33472 0.33654 0.35525 0.38890 Eigenvalues --- 0.42630 0.43487 0.47332 0.49786 0.50213 Eigenvalues --- 0.50315 0.50551 0.50930 0.52200 0.53308 Eigenvalues --- 0.54665 0.55106 0.56091 0.56260 0.56425 Eigenvalues --- 0.56700 0.56848 0.57815 1.00259 RFO step: Lambda=-1.59316755D-03 EMin= 2.16003491D-03 Quartic linear search produced a step of 0.43374. Iteration 1 RMS(Cart)= 0.26154270 RMS(Int)= 0.01023271 Iteration 2 RMS(Cart)= 0.04005917 RMS(Int)= 0.00030948 Iteration 3 RMS(Cart)= 0.00059457 RMS(Int)= 0.00023159 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 -0.00005 0.00040 0.00003 0.00043 2.84969 R2 2.06140 -0.00006 0.00164 0.00218 0.00382 2.06523 R3 2.06608 -0.00004 0.00164 0.00251 0.00415 2.07023 R4 2.06676 -0.00002 0.00158 0.00246 0.00405 2.07081 R5 2.64520 -0.00153 -0.00136 -0.00123 -0.00259 2.64261 R6 2.63713 -0.00114 -0.00141 -0.00169 -0.00311 2.63402 R7 2.62593 -0.00141 -0.00164 -0.00295 -0.00459 2.62134 R8 2.05059 -0.00004 0.00153 0.00228 0.00381 2.05440 R9 2.63929 -0.00211 -0.00152 -0.00230 -0.00382 2.63547 R10 2.04287 0.00068 0.00191 0.00265 0.00456 2.04743 R11 2.71347 -0.00093 -0.00076 -0.00143 -0.00219 2.71128 R12 2.63423 -0.00111 -0.00123 -0.00066 -0.00189 2.63234 R13 2.79856 -0.00100 0.00155 0.00666 0.00821 2.80677 R14 2.59928 0.00101 0.00137 0.00185 0.00322 2.60249 R15 2.86225 -0.00130 0.00049 -0.00072 -0.00023 2.86201 R16 2.06010 -0.00012 0.00127 0.00051 0.00179 2.06189 R17 2.06725 -0.00020 0.00122 -0.00074 0.00048 2.06774 R18 2.63252 -0.00248 -0.00202 -0.00453 -0.00656 2.62596 R19 2.64338 -0.00091 -0.00031 0.00391 0.00360 2.64699 R20 2.65535 -0.00095 -0.00020 0.00319 0.00299 2.65834 R21 2.58758 -0.00024 -0.00037 -0.00262 -0.00299 2.58459 R22 2.62092 -0.00147 -0.00148 -0.00405 -0.00553 2.61539 R23 2.60217 -0.00056 0.00088 0.00147 0.00235 2.60453 R24 2.63953 -0.00072 -0.00079 0.00212 0.00134 2.64086 R25 2.04289 0.00018 0.00150 0.00225 0.00376 2.04664 R26 2.61793 -0.00141 -0.00232 -0.00550 -0.00782 2.61011 R27 2.04646 -0.00018 0.00190 0.00264 0.00454 2.05100 R28 2.04534 -0.00013 0.00134 0.00124 0.00258 2.04792 R29 2.68689 -0.00055 0.00050 0.00229 0.00279 2.68969 R30 2.05571 -0.00001 0.00171 0.00178 0.00349 2.05920 R31 2.06725 -0.00010 0.00169 0.00232 0.00401 2.07126 R32 2.06665 -0.00006 0.00169 0.00231 0.00400 2.07065 R33 1.83027 -0.00045 0.00030 0.00034 0.00064 1.83091 R34 2.30872 -0.00044 -0.00001 0.00128 0.00127 2.30999 R35 2.87005 0.00023 0.00010 -0.00010 -0.00000 2.87005 R36 2.06237 -0.00000 0.00177 0.00425 0.00602 2.06839 R37 2.06217 -0.00012 0.00173 0.00145 0.00318 2.06535 R38 2.05569 -0.00020 0.00185 0.00188 0.00373 2.05942 R39 2.63233 -0.00150 -0.00141 -0.00180 -0.00322 2.62912 R40 2.04840 -0.00004 0.00150 0.00222 0.00372 2.05213 R41 2.04960 -0.00005 0.00156 0.00226 0.00382 2.05341 A1 1.94340 0.00008 0.00094 0.00131 0.00225 1.94565 A2 1.94202 -0.00003 -0.00027 0.00003 -0.00023 1.94178 A3 1.94076 -0.00001 -0.00051 -0.00042 -0.00094 1.93982 A4 1.88346 -0.00006 -0.00034 -0.00048 -0.00082 1.88264 A5 1.88165 -0.00005 -0.00019 -0.00027 -0.00047 1.88118 A6 1.86941 0.00007 0.00036 -0.00024 0.00012 1.86953 A7 2.10886 -0.00029 -0.00005 0.00021 0.00016 2.10902 A8 2.11789 0.00010 -0.00020 -0.00053 -0.00073 2.11716 A9 2.05643 0.00019 0.00024 0.00032 0.00057 2.05700 A10 2.11976 -0.00014 -0.00001 0.00057 0.00056 2.12032 A11 2.08400 0.00007 -0.00013 -0.00092 -0.00106 2.08294 A12 2.07942 0.00008 0.00015 0.00036 0.00051 2.07992 A13 2.09712 -0.00001 -0.00018 -0.00064 -0.00082 2.09629 A14 2.11214 -0.00013 -0.00028 0.00103 0.00074 2.11288 A15 2.07391 0.00013 0.00045 -0.00045 -0.00002 2.07389 A16 2.11282 -0.00227 -0.00060 -0.00188 -0.00249 2.11033 A17 2.07598 0.00038 0.00030 0.00062 0.00092 2.07690 A18 2.09406 0.00189 0.00030 0.00139 0.00168 2.09574 A19 2.05083 -0.00007 0.00205 0.01426 0.01493 2.06576 A20 2.12873 0.00086 -0.00234 -0.00583 -0.00928 2.11945 A21 2.06776 -0.00081 -0.00151 -0.02831 -0.03076 2.03700 A22 2.03841 -0.00309 -0.00232 -0.01957 -0.02196 2.01645 A23 1.84885 0.00060 0.00001 0.00524 0.00521 1.85406 A24 1.89983 0.00089 -0.00085 -0.00807 -0.00889 1.89094 A25 1.90549 0.00033 -0.00305 0.00395 0.00083 1.90632 A26 1.88703 0.00154 0.00521 0.00812 0.01318 1.90022 A27 1.87851 -0.00013 0.00111 0.01271 0.01378 1.89229 A28 2.12046 -0.00309 -0.00192 -0.00344 -0.00537 2.11510 A29 2.10313 0.00201 0.00145 0.00314 0.00459 2.10772 A30 2.05756 0.00109 0.00059 0.00070 0.00126 2.05883 A31 2.10875 -0.00020 -0.00002 -0.00049 -0.00053 2.10822 A32 2.10103 -0.00131 -0.00091 -0.00128 -0.00218 2.09885 A33 2.07326 0.00151 0.00095 0.00173 0.00268 2.07594 A34 2.10281 -0.00040 -0.00109 -0.00075 -0.00186 2.10095 A35 1.98438 0.00047 0.00161 0.00061 0.00221 1.98659 A36 2.19583 -0.00007 -0.00047 0.00021 -0.00026 2.19557 A37 2.07565 0.00043 0.00128 0.00138 0.00266 2.07830 A38 2.10825 -0.00003 0.00047 0.00090 0.00137 2.10962 A39 2.09928 -0.00040 -0.00176 -0.00229 -0.00405 2.09523 A40 2.10044 -0.00007 -0.00055 -0.00054 -0.00110 2.09934 A41 2.08602 0.00005 0.00063 0.00069 0.00132 2.08735 A42 2.09664 0.00002 -0.00007 -0.00013 -0.00020 2.09643 A43 2.12107 -0.00084 -0.00017 -0.00019 -0.00038 2.12068 A44 2.06822 0.00030 0.00043 -0.00234 -0.00192 2.06631 A45 2.09348 0.00054 -0.00031 0.00231 0.00199 2.09547 A46 2.06429 -0.00084 0.00138 -0.00012 0.00125 2.06555 A47 1.85235 -0.00010 0.00023 -0.00185 -0.00162 1.85073 A48 1.93823 0.00012 -0.00098 -0.00217 -0.00315 1.93509 A49 1.93748 -0.00000 -0.00052 -0.00088 -0.00139 1.93609 A50 1.91085 -0.00008 0.00012 0.00278 0.00290 1.91374 A51 1.91379 -0.00012 -0.00047 -0.00048 -0.00096 1.91283 A52 1.91028 0.00017 0.00156 0.00252 0.00409 1.91437 A53 1.87190 -0.00031 0.00236 0.00259 0.00496 1.87686 A54 2.11963 -0.00081 0.00164 -0.00189 -0.00141 2.11822 A55 2.04421 0.00102 0.00088 0.00561 0.00534 2.04955 A56 2.11843 -0.00018 -0.00282 0.00055 -0.00342 2.11501 A57 1.94077 0.00029 -0.00314 -0.00638 -0.00951 1.93125 A58 1.94694 0.00023 0.00032 0.00067 0.00097 1.94791 A59 1.87647 0.00005 0.00366 0.00674 0.01039 1.88687 A60 1.87344 -0.00004 0.00118 0.00133 0.00250 1.87594 A61 1.90265 -0.00034 -0.00123 -0.00408 -0.00528 1.89738 A62 1.92360 -0.00021 -0.00090 0.00152 0.00058 1.92418 A63 2.10284 -0.00029 -0.00015 -0.00009 -0.00024 2.10260 A64 2.08393 0.00026 0.00033 0.00039 0.00072 2.08465 A65 2.09641 0.00003 -0.00018 -0.00030 -0.00047 2.09594 A66 2.11415 -0.00013 -0.00020 -0.00074 -0.00094 2.11320 A67 2.08632 0.00012 0.00015 0.00012 0.00026 2.08659 A68 2.08268 0.00002 0.00005 0.00064 0.00070 2.08338 D1 -3.09689 0.00003 0.00048 0.00132 0.00181 -3.09509 D2 0.04536 -0.00001 -0.00011 0.00062 0.00051 0.04587 D3 -0.99492 -0.00001 0.00051 0.00163 0.00214 -0.99278 D4 2.14733 -0.00005 -0.00008 0.00092 0.00084 2.14817 D5 1.08748 0.00004 0.00045 0.00107 0.00151 1.08899 D6 -2.05345 0.00001 -0.00014 0.00036 0.00022 -2.05324 D7 -3.13341 -0.00002 -0.00079 -0.00222 -0.00301 -3.13641 D8 0.00347 0.00001 0.00018 0.00092 0.00110 0.00457 D9 0.00755 0.00001 -0.00022 -0.00153 -0.00175 0.00579 D10 -3.13876 0.00004 0.00075 0.00160 0.00235 -3.13641 D11 -3.14138 0.00000 0.00004 0.00012 0.00016 -3.14122 D12 -0.00871 0.00001 0.00073 0.00239 0.00312 -0.00559 D13 0.00086 -0.00003 -0.00053 -0.00057 -0.00111 -0.00025 D14 3.13352 -0.00002 0.00016 0.00171 0.00186 3.13539 D15 -0.00501 0.00006 0.00063 0.00127 0.00191 -0.00310 D16 -3.13981 0.00012 0.00200 0.01039 0.01239 -3.12742 D17 3.14129 0.00003 -0.00033 -0.00185 -0.00219 3.13910 D18 0.00649 0.00009 0.00103 0.00727 0.00830 0.01479 D19 -3.12016 -0.00008 -0.00021 -0.00423 -0.00443 -3.12460 D20 -0.00599 -0.00012 -0.00029 0.00110 0.00081 -0.00518 D21 0.01479 -0.00013 -0.00154 -0.01315 -0.01468 0.00011 D22 3.12896 -0.00018 -0.00162 -0.00781 -0.00943 3.11952 D23 1.42691 0.00012 0.00609 0.05956 0.06609 1.49300 D24 -2.00369 -0.00010 -0.00142 -0.02317 -0.02504 -2.02873 D25 -1.68698 0.00019 0.00617 0.05419 0.06080 -1.62618 D26 1.16561 -0.00003 -0.00134 -0.02855 -0.03033 1.13528 D27 0.01431 0.00011 -0.00046 -0.00318 -0.00364 0.01066 D28 -3.12355 0.00007 -0.00047 -0.00497 -0.00545 -3.12900 D29 3.12878 -0.00001 -0.00055 0.00204 0.00149 3.13027 D30 -0.00908 -0.00005 -0.00057 0.00025 -0.00031 -0.00939 D31 -2.36721 0.00155 0.03734 0.13329 0.17070 -2.19651 D32 -0.24155 0.00044 0.03187 0.12975 0.16164 -0.07991 D33 1.77407 0.00102 0.03276 0.14333 0.17602 1.95008 D34 1.05302 0.00149 0.04475 0.20955 0.25435 1.30736 D35 -3.10451 0.00037 0.03927 0.20601 0.24529 -2.85922 D36 -1.08889 0.00096 0.04016 0.21959 0.25966 -0.82923 D37 -2.83200 0.00049 -0.00989 0.09223 0.08168 -2.75032 D38 0.35515 -0.00023 0.01963 -0.01334 0.00570 0.36085 D39 0.01790 0.00039 -0.01694 0.01552 -0.00083 0.01708 D40 -3.07814 -0.00033 0.01258 -0.09005 -0.07681 3.12824 D41 1.26468 -0.00032 0.00001 0.08762 0.08770 1.35238 D42 -1.94679 -0.00013 0.00198 0.09463 0.09667 -1.85012 D43 -0.83109 0.00079 0.00406 0.09120 0.09527 -0.73582 D44 2.24064 0.00098 0.00602 0.09821 0.10423 2.34487 D45 -2.87000 -0.00010 0.00148 0.06942 0.07083 -2.79917 D46 0.20173 0.00009 0.00344 0.07643 0.07979 0.28152 D47 3.08738 0.00012 -0.00057 -0.00494 -0.00554 3.08184 D48 -0.03583 0.00003 -0.00164 -0.00241 -0.00408 -0.03991 D49 0.01390 -0.00010 -0.00252 -0.01187 -0.01440 -0.00050 D50 -3.10931 -0.00019 -0.00360 -0.00934 -0.01293 -3.12225 D51 -3.07935 0.00003 0.00003 0.00319 0.00320 -3.07616 D52 0.09314 0.00002 0.00188 0.01135 0.01320 0.10634 D53 -0.00516 0.00005 0.00182 0.00978 0.01161 0.00645 D54 -3.11585 0.00004 0.00366 0.01795 0.02161 -3.09424 D55 -0.01371 0.00011 0.00122 0.00499 0.00621 -0.00750 D56 -3.13675 0.00003 -0.00110 0.00109 -0.00001 -3.13676 D57 3.10979 0.00017 0.00226 0.00246 0.00471 3.11450 D58 -0.01325 0.00009 -0.00006 -0.00143 -0.00150 -0.01475 D59 3.13165 -0.00016 -0.00239 -0.02278 -0.02517 3.10648 D60 0.00807 -0.00023 -0.00343 -0.02027 -0.02370 -0.01563 D61 0.00427 -0.00004 0.00087 0.00436 0.00524 0.00951 D62 -3.14049 0.00000 -0.00055 0.00082 0.00026 -3.14023 D63 3.12491 0.00006 0.00352 0.00876 0.01228 3.13718 D64 -0.01986 0.00010 0.00210 0.00522 0.00730 -0.01255 D65 -3.07045 -0.00021 -0.00408 -0.03647 -0.04055 -3.11100 D66 0.09086 -0.00029 -0.00654 -0.04059 -0.04714 0.04372 D67 0.00444 -0.00002 -0.00159 -0.00650 -0.00809 -0.00365 D68 3.13138 0.00004 -0.00126 -0.00474 -0.00600 3.12537 D69 -3.13400 -0.00006 -0.00017 -0.00298 -0.00317 -3.13716 D70 -0.00706 -0.00000 0.00016 -0.00123 -0.00108 -0.00814 D71 -0.00401 0.00001 0.00024 -0.00066 -0.00043 -0.00444 D72 3.10624 0.00002 -0.00163 -0.00902 -0.01067 3.09557 D73 -3.13085 -0.00005 -0.00011 -0.00244 -0.00255 -3.13340 D74 -0.02060 -0.00005 -0.00197 -0.01080 -0.01278 -0.03338 D75 3.08500 0.00009 0.00221 0.01365 0.01586 3.10086 D76 -1.12288 0.00000 0.00196 0.01470 0.01666 -1.10622 D77 1.00658 0.00030 0.00292 0.01581 0.01873 1.02532 D78 -1.30888 0.00003 -0.02538 0.00002 -0.02536 -1.33424 D79 0.78191 0.00033 -0.02580 -0.00216 -0.02796 0.75395 D80 2.89278 0.00024 -0.02436 0.00450 -0.01982 2.87296 D81 1.87823 -0.00068 0.00418 -0.10540 -0.10125 1.77698 D82 -2.31416 -0.00037 0.00376 -0.10758 -0.10385 -2.41801 D83 -0.20330 -0.00046 0.00520 -0.10092 -0.09571 -0.29900 D84 -0.01187 -0.00003 0.00088 0.00296 0.00385 -0.00802 D85 3.13864 -0.00004 0.00020 0.00069 0.00089 3.13952 D86 3.12597 0.00001 0.00090 0.00476 0.00567 3.13163 D87 -0.00671 0.00001 0.00021 0.00249 0.00271 -0.00401 Item Value Threshold Converged? Maximum Force 0.003095 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.979690 0.001800 NO RMS Displacement 0.292977 0.001200 NO Predicted change in Energy=-1.236384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663623 -0.015305 0.102316 2 6 0 0.399904 -0.064726 1.586247 3 6 0 1.399732 -0.463029 2.479135 4 6 0 1.170007 -0.519196 3.845981 5 6 0 -0.078607 -0.170937 4.360439 6 7 0 -0.328842 -0.202849 5.772835 7 6 0 0.029328 0.991444 6.579949 8 6 0 0.935530 0.730646 7.765077 9 6 0 2.300486 0.531491 7.597097 10 6 0 3.145569 0.361053 8.708709 11 6 0 2.629501 0.398105 9.992364 12 6 0 1.257119 0.595499 10.167201 13 6 0 0.431291 0.755333 9.071662 14 1 0 -0.637987 0.865437 9.209335 15 1 0 0.841191 0.610866 11.169567 16 1 0 3.272931 0.269099 10.853945 17 8 0 4.471222 0.180313 8.377696 18 6 0 5.406165 -0.039524 9.428122 19 1 0 6.370204 -0.196786 8.945104 20 1 0 5.463095 0.832899 10.089179 21 1 0 5.138057 -0.927615 10.011268 22 8 0 2.846282 0.521602 6.343050 23 1 0 3.802682 0.402201 6.441855 24 1 0 0.522140 1.684735 5.896580 25 1 0 -0.895001 1.455874 6.936587 26 6 0 -1.254030 -1.064403 6.319071 27 8 0 -1.765669 -0.842361 7.406810 28 6 0 -1.645546 -2.281808 5.499753 29 1 0 -2.330755 -2.000676 4.693845 30 1 0 -0.774093 -2.754626 5.039833 31 1 0 -2.152125 -2.985680 6.159757 32 6 0 -1.080572 0.237127 3.482986 33 6 0 -0.842564 0.284023 2.113030 34 1 0 -1.637610 0.603209 1.444628 35 1 0 -2.051869 0.521226 3.876854 36 1 0 1.953568 -0.816276 4.532748 37 1 0 2.379465 -0.735635 2.094833 38 1 0 -0.204114 0.359817 -0.446032 39 1 0 1.514128 0.635494 -0.128467 40 1 0 0.902982 -1.010120 -0.289960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507993 0.000000 3 C 2.528158 1.398410 0.000000 4 C 3.811215 2.430226 1.387154 0.000000 5 C 4.325129 2.817161 2.410417 1.394629 0.000000 6 N 5.759769 4.251783 3.728823 2.461582 1.434746 7 C 6.586016 5.117605 4.561817 3.325321 2.507788 8 C 7.703784 6.252795 5.438890 4.120242 3.665090 9 C 7.690907 6.332298 5.290932 4.056204 4.077921 10 C 8.965027 7.645223 6.521860 5.322011 5.439281 11 C 10.092008 8.709082 7.661755 6.383540 6.275048 12 C 10.100853 8.648901 7.761906 6.419342 6.007501 13 C 9.005389 7.530267 6.773751 5.429352 4.828415 14 H 9.241628 7.749444 7.156306 5.826801 4.989866 15 H 11.086373 9.617233 8.774328 7.417551 6.915306 16 H 11.067380 9.708550 8.612917 7.359026 7.320660 17 O 9.111421 7.922086 6.681389 5.650112 6.079693 18 C 10.462455 9.303671 8.032390 7.023918 7.468695 19 H 10.525821 9.477062 8.159977 7.290202 7.912457 20 H 11.112687 9.936875 8.723710 7.696511 8.033468 21 H 10.910555 9.704414 8.421635 7.343227 7.727743 22 O 6.633177 5.381052 4.241679 3.182532 3.600740 23 H 7.086449 5.947592 4.714440 3.810317 4.441305 24 H 6.040170 4.653442 4.130617 3.079286 2.482769 25 H 7.162467 5.710966 5.368134 4.209157 3.154290 26 C 6.589844 5.112189 4.706295 3.505621 2.452782 27 O 7.742165 6.258863 5.869041 4.626244 3.546458 28 C 6.292982 4.941138 4.658949 3.710674 2.865155 29 H 5.830106 4.567446 4.602808 3.894739 2.920835 30 H 5.826661 4.532228 4.066216 3.194050 2.760567 31 H 7.310551 5.996817 5.703195 4.740639 3.931895 32 C 3.812463 2.424983 2.765836 2.401853 1.392973 33 C 2.530053 1.393862 2.391654 2.774657 2.416913 34 H 2.734966 2.148873 3.381201 3.861218 3.395843 35 H 4.680695 3.406084 3.851744 3.385841 2.146324 36 H 4.683400 3.414757 2.156117 1.083454 2.139133 37 H 2.726374 2.151149 1.087142 2.139195 3.390277 38 H 1.092872 2.162228 3.435986 4.591541 4.837315 39 H 1.095518 2.161492 2.831859 4.153067 4.830881 40 H 1.095824 2.160327 2.866000 4.173525 4.826381 6 7 8 9 10 6 N 0.000000 7 C 1.485279 0.000000 8 C 2.537533 1.514512 0.000000 9 C 3.283375 2.530673 1.389599 0.000000 10 C 4.583544 3.826222 2.431319 1.406732 0.000000 11 C 5.188194 4.330996 2.817965 2.421435 1.384004 12 C 4.739524 3.812167 2.427320 2.774554 2.397584 13 C 3.518263 2.534947 1.400725 2.391305 2.766676 14 H 3.611971 2.715669 2.140095 3.368302 3.849718 15 H 5.581740 4.676382 3.407902 3.859843 3.380589 16 H 6.246054 5.413851 3.900971 3.409041 2.150980 17 O 5.474735 4.860067 3.630329 2.333400 1.378257 18 C 6.802802 6.171334 4.831714 3.650199 2.405891 19 H 7.412189 6.871140 5.638110 4.348576 3.281058 20 H 7.297268 6.470367 5.090260 4.037748 2.738478 21 H 6.955328 6.446382 5.045437 4.001127 2.706904 22 O 3.306265 2.865677 2.390991 1.367708 2.389915 23 H 4.228849 3.821581 3.174800 1.899445 2.360534 24 H 2.074236 1.091105 2.138331 2.717397 4.067258 25 H 2.103857 1.094198 2.136164 3.391445 4.545906 26 C 1.377179 2.437533 3.179198 4.100586 5.205647 27 O 2.267890 2.696025 3.146296 4.296195 5.221437 28 C 2.475956 3.832258 4.568208 5.280594 6.343256 29 H 2.898976 4.252077 5.249876 6.024046 7.189369 30 H 2.692045 4.129223 4.743088 5.176022 6.207403 31 H 3.349361 4.555525 5.091339 5.853390 6.764860 32 C 2.449915 3.375211 4.758627 5.333302 6.721890 33 C 3.727616 4.605866 5.941946 6.325740 7.708055 34 H 4.593036 5.413034 6.825347 7.305246 8.700823 35 H 2.662302 3.443720 4.907819 5.725671 7.098299 36 H 2.668989 3.340896 3.725228 3.365570 4.499514 37 H 4.598531 5.349973 6.032130 5.646836 6.747814 38 H 6.245514 7.058176 8.298109 8.425818 9.748316 39 H 6.238968 6.879984 7.915293 7.766177 8.990695 40 H 6.239115 7.208687 8.241052 8.156914 9.374719 11 12 13 14 15 11 C 0.000000 12 C 1.397485 0.000000 13 C 2.409861 1.381211 0.000000 14 H 3.392346 2.140515 1.083713 0.000000 15 H 2.151540 1.085343 2.142450 2.468863 0.000000 16 H 1.083036 2.154450 3.389377 4.284349 2.475839 17 O 2.458968 3.702049 4.139236 5.221594 4.599679 18 C 2.867011 4.261934 5.050568 6.115440 4.928958 19 H 3.929823 5.316472 6.016081 7.093158 6.014194 20 H 2.868392 4.213393 5.134238 6.164283 4.751687 21 H 2.837383 4.172034 5.086139 6.100887 4.708677 22 O 3.657832 4.141863 3.651320 4.524814 5.227200 23 H 3.739316 4.516134 4.290322 5.252912 5.582583 24 H 4.782450 4.468202 3.309560 3.604370 5.390675 25 H 4.783175 3.976020 2.609283 2.362214 4.652583 26 C 5.542004 4.885616 3.705199 3.529506 5.542904 27 O 5.247986 4.338715 3.186062 2.727147 4.802700 28 C 6.755850 6.203985 5.127964 4.968030 6.833609 29 H 7.644121 7.040638 5.864279 5.609787 7.669183 30 H 6.786142 6.452834 5.479818 5.523416 7.176999 31 H 7.000201 6.364542 5.398926 5.140392 6.855164 32 C 7.494168 7.090272 5.812707 5.777692 7.931985 33 C 8.611164 8.329187 7.089950 7.123021 9.217522 34 H 9.555841 9.190364 7.904122 7.833178 10.035883 35 H 7.702587 7.107980 5.762545 5.527467 7.846113 36 H 5.633739 5.850232 5.038752 5.604889 6.879061 37 H 7.982410 8.258009 7.395574 7.892058 9.302158 38 H 10.816235 10.715944 9.547076 9.678326 11.665240 39 H 10.184872 10.298953 9.264409 9.585354 11.318084 40 H 10.520938 10.585633 9.538306 9.804534 11.573770 16 17 18 19 20 16 H 0.000000 17 O 2.752380 0.000000 18 C 2.584358 1.423321 0.000000 19 H 3.667946 2.017496 1.089683 0.000000 20 H 2.387374 2.082992 1.096065 1.786619 0.000000 21 H 2.370849 2.083442 1.095741 1.785778 1.791963 22 O 4.538057 2.626155 4.047905 4.439008 4.580185 23 H 4.445773 2.060014 3.418197 3.635548 4.030563 24 H 5.843488 4.900457 6.268857 6.858096 6.535790 25 H 5.841729 5.700895 6.938924 7.716776 7.124066 26 C 6.544974 6.210134 7.421238 8.110348 7.933046 27 O 6.205286 6.394317 7.494362 8.305152 7.890286 28 C 7.704928 7.194404 8.377742 8.970508 9.016485 29 H 8.631339 8.037062 9.280056 9.850579 9.893577 30 H 7.702287 6.875211 8.051364 8.534323 8.790264 31 H 7.877831 7.668865 8.745845 9.389685 9.381549 32 C 8.560669 7.401610 8.803349 9.248626 9.317527 33 C 9.661321 8.215419 9.626104 9.946478 10.182413 34 H 10.618865 9.250087 10.666024 11.001010 11.189327 35 H 8.780482 7.932498 9.314145 9.855659 9.755245 36 H 6.547999 4.702701 6.040568 6.273701 6.775728 37 H 8.861705 6.684966 7.963832 7.946230 8.710835 38 H 11.823179 9.987450 11.363698 11.477147 11.972123 39 H 11.128388 9.017006 10.340793 10.324914 10.955984 40 H 11.464714 9.448689 10.754619 10.762826 11.485550 21 22 23 24 25 21 H 0.000000 22 O 4.561610 0.000000 23 H 4.036378 0.968876 0.000000 24 H 6.712803 2.637016 3.564292 0.000000 25 H 7.178612 3.901583 4.839754 1.772647 0.000000 26 C 7.383075 4.396424 5.266530 3.300157 2.619546 27 O 7.379153 4.925655 5.786762 3.728415 2.502211 28 C 8.258624 5.361602 6.146109 4.537598 4.074074 29 H 9.230904 5.990282 6.815307 4.813298 4.363372 30 H 7.937673 5.053629 5.733943 4.703421 4.619589 31 H 8.498030 6.108903 6.856898 5.388296 4.680943 32 C 9.091009 4.866321 5.712121 3.238779 3.667034 33 C 9.980884 5.617570 6.350669 4.259068 4.964140 34 H 11.029071 6.641272 7.389822 5.064987 5.607149 35 H 9.561653 5.483977 6.392900 3.472545 3.402040 36 H 6.337787 2.421580 2.923799 3.188116 4.365255 37 H 8.385501 4.454875 4.713472 4.874539 6.242389 38 H 11.813187 7.444644 7.968638 6.520091 7.495447 39 H 10.880735 6.608187 6.961396 6.195655 7.509454 40 H 11.138131 7.079506 7.464599 6.758740 7.844542 26 27 28 29 30 26 C 0.000000 27 O 1.222396 0.000000 28 C 1.518764 2.392343 0.000000 29 H 2.162708 3.003530 1.094547 0.000000 30 H 2.173395 3.200400 1.092937 1.763900 0.000000 31 H 2.126796 2.509642 1.089799 1.775116 1.790694 32 C 3.125292 4.126869 3.275909 2.834943 3.386486 33 C 4.436027 5.490443 4.324137 3.754353 4.219509 34 H 5.166068 6.136260 4.976688 4.221147 4.994619 35 H 3.019138 3.794980 3.264338 2.665566 3.703571 36 H 3.679838 4.700387 4.004561 4.447941 3.384446 37 H 5.581627 6.738741 5.494073 5.526424 4.763852 38 H 6.992664 8.096345 6.663952 6.042587 6.333983 39 H 7.219633 8.349941 7.083152 6.707251 6.590918 40 H 6.952333 8.148012 6.452360 6.023003 5.853424 31 32 33 34 35 31 H 0.000000 32 C 4.324328 0.000000 33 C 5.364877 1.391268 0.000000 34 H 5.947881 2.144577 1.086619 0.000000 35 H 4.185700 1.085938 2.151688 2.468614 0.000000 36 H 4.920385 3.379004 3.857984 4.944490 4.273481 37 H 6.490117 3.852933 3.379571 4.283943 4.938828 38 H 7.656601 4.027457 2.638591 2.385109 4.703998 39 H 8.129949 4.464724 3.271366 3.522659 5.363953 40 H 7.405090 4.441310 3.239768 3.473649 5.332776 36 37 38 39 40 36 H 0.000000 37 H 2.476150 0.000000 38 H 5.552209 3.785616 0.000000 39 H 4.901802 2.751702 1.768955 0.000000 40 H 4.939617 2.818258 1.768261 1.762846 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.511616 2.236817 -0.170009 2 6 0 4.285348 1.359830 -0.135303 3 6 0 3.090804 1.819789 0.427773 4 6 0 1.956620 1.022392 0.472285 5 6 0 1.987887 -0.268527 -0.054538 6 7 0 0.819175 -1.100558 -0.036330 7 6 0 -0.158277 -0.968454 -1.146821 8 6 0 -1.588822 -0.699140 -0.728783 9 6 0 -1.994281 0.567243 -0.325219 10 6 0 -3.340083 0.825214 -0.007156 11 6 0 -4.286376 -0.180437 -0.100233 12 6 0 -3.883851 -1.456625 -0.503075 13 6 0 -2.559800 -1.705643 -0.807417 14 1 0 -2.243919 -2.706335 -1.078095 15 1 0 -4.616235 -2.255267 -0.564344 16 1 0 -5.324863 0.009568 0.141452 17 8 0 -3.583188 2.128592 0.369271 18 6 0 -4.907417 2.486603 0.748861 19 1 0 -4.863119 3.534675 1.043807 20 1 0 -5.600010 2.369461 -0.092538 21 1 0 -5.249268 1.880708 1.595429 22 8 0 -1.089455 1.590388 -0.253882 23 1 0 -1.570866 2.387773 0.012840 24 1 0 0.195641 -0.144341 -1.768181 25 1 0 -0.130124 -1.886591 -1.741382 26 6 0 0.784609 -2.274825 0.682368 27 8 0 -0.001591 -3.168413 0.403722 28 6 0 1.788989 -2.434569 1.810351 29 1 0 2.782293 -2.665755 1.412940 30 1 0 1.877081 -1.520653 2.403232 31 1 0 1.462836 -3.262394 2.439631 32 6 0 3.168582 -0.735714 -0.627310 33 6 0 4.302853 0.069202 -0.661445 34 1 0 5.214930 -0.314020 -1.110886 35 1 0 3.197548 -1.735479 -1.050268 36 1 0 1.030967 1.390393 0.898447 37 1 0 3.048711 2.824518 0.840842 38 1 0 6.341168 1.744593 -0.683747 39 1 0 5.309677 3.181681 -0.686354 40 1 0 5.846793 2.487899 0.842633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5241355 0.1779355 0.1432334 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1639.7073233428 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.09D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.69D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999837 -0.014606 -0.005854 -0.008905 Ang= -2.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.961654930 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0042 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 0.000683828 -0.000180982 -0.001217653 2 6 0.000159877 0.000062785 0.000019414 3 6 0.001597177 -0.000347273 -0.001653243 4 6 -0.000350375 -0.000490672 0.001857426 5 6 0.000976346 -0.000186169 -0.000913895 6 7 0.000940971 0.000203606 0.003434381 7 6 0.000805500 0.000844590 -0.002787784 8 6 -0.001855362 0.000379760 0.001733565 9 6 0.002650118 0.000488907 0.001236247 10 6 0.000799733 0.000045655 -0.001093915 11 6 -0.000316400 -0.000565744 0.001749161 12 6 0.001720608 -0.000629907 0.002470819 13 6 -0.003670343 -0.000881643 -0.001914451 14 1 0.001102736 0.000727791 -0.000581455 15 1 0.000883867 0.000040004 -0.001548907 16 1 -0.000544183 0.000228264 -0.000916156 17 8 -0.000547920 -0.000342511 0.000122277 18 6 -0.001091039 0.000518176 0.000140657 19 1 -0.001055023 0.000325199 0.000669665 20 1 0.000211523 -0.001455517 -0.000664410 21 1 0.000594341 0.001193162 -0.000667432 22 8 0.000662148 -0.000020344 -0.000362791 23 1 -0.000803003 0.000423663 0.000427771 24 1 -0.000679630 -0.000731885 0.000310277 25 1 0.001669219 -0.000962678 -0.000024982 26 6 -0.007600368 0.002676935 -0.002694022 27 8 0.003101650 -0.001797864 0.001722373 28 6 0.001816087 -0.001222936 -0.000622710 29 1 0.001109126 -0.000646972 0.001725075 30 1 -0.001501445 -0.000034759 0.000127830 31 1 0.000996276 0.001164165 -0.000425015 32 6 -0.000755565 0.000803728 0.000167727 33 6 -0.001229951 0.000361006 -0.000620098 34 1 0.000963929 -0.000373981 0.000909037 35 1 0.001198575 -0.000159113 -0.000561084 36 1 -0.001035367 0.000339164 -0.001443737 37 1 -0.001210859 0.000228076 0.000440543 38 1 0.001043580 -0.000463907 0.000786128 39 1 -0.001120560 -0.000819757 0.000280413 40 1 -0.000319824 0.001259975 0.000382956 ------------------------------------------------------------------- Cartesian Forces: Max 0.007600368 RMS 0.001367903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002247093 RMS 0.000795220 Search for a local minimum. Step number 6 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.97D-04 DEPred=-1.24D-03 R= 4.83D-01 Trust test= 4.83D-01 RLast= 6.27D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00175 0.00479 0.00626 0.00842 0.01424 Eigenvalues --- 0.01506 0.01649 0.01859 0.01905 0.01934 Eigenvalues --- 0.01981 0.02183 0.02420 0.02621 0.02658 Eigenvalues --- 0.02748 0.02811 0.02823 0.02833 0.02835 Eigenvalues --- 0.02838 0.02844 0.02846 0.02851 0.02854 Eigenvalues --- 0.02868 0.02878 0.02897 0.03584 0.06174 Eigenvalues --- 0.06594 0.07050 0.07060 0.07135 0.07388 Eigenvalues --- 0.10138 0.10397 0.10702 0.13525 0.15762 Eigenvalues --- 0.15944 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16034 0.16160 Eigenvalues --- 0.16414 0.21872 0.22014 0.22140 0.22936 Eigenvalues --- 0.23065 0.23370 0.23848 0.24075 0.24894 Eigenvalues --- 0.24924 0.24985 0.24992 0.24996 0.25058 Eigenvalues --- 0.25090 0.25915 0.29904 0.30131 0.31275 Eigenvalues --- 0.31896 0.31985 0.32017 0.32059 0.32091 Eigenvalues --- 0.32169 0.32190 0.32205 0.32221 0.32336 Eigenvalues --- 0.32480 0.32869 0.33232 0.33319 0.33325 Eigenvalues --- 0.33352 0.33476 0.34169 0.35178 0.38370 Eigenvalues --- 0.42856 0.43436 0.47050 0.49775 0.50143 Eigenvalues --- 0.50297 0.50475 0.50852 0.52160 0.53180 Eigenvalues --- 0.54489 0.55227 0.56109 0.56280 0.56441 Eigenvalues --- 0.56664 0.56858 0.58474 1.00250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.54292624D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.50413 -0.50413 Iteration 1 RMS(Cart)= 0.20753371 RMS(Int)= 0.00780950 Iteration 2 RMS(Cart)= 0.01778136 RMS(Int)= 0.00022456 Iteration 3 RMS(Cart)= 0.00014045 RMS(Int)= 0.00022113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84969 -0.00018 0.00022 -0.00065 -0.00043 2.84926 R2 2.06523 -0.00138 0.00193 -0.00403 -0.00210 2.06313 R3 2.07023 -0.00142 0.00209 -0.00402 -0.00193 2.06830 R4 2.07081 -0.00135 0.00204 -0.00383 -0.00179 2.06902 R5 2.64261 -0.00058 -0.00130 -0.00024 -0.00154 2.64107 R6 2.63402 0.00026 -0.00157 0.00094 -0.00063 2.63339 R7 2.62134 0.00077 -0.00231 0.00142 -0.00089 2.62045 R8 2.05440 -0.00130 0.00192 -0.00360 -0.00168 2.05272 R9 2.63547 -0.00044 -0.00193 -0.00040 -0.00232 2.63314 R10 2.04743 -0.00176 0.00230 -0.00423 -0.00193 2.04550 R11 2.71128 0.00165 -0.00111 0.00270 0.00159 2.71287 R12 2.63234 0.00018 -0.00095 0.00088 -0.00008 2.63226 R13 2.80677 -0.00110 0.00414 -0.00279 0.00135 2.80812 R14 2.60249 0.00124 0.00162 0.00162 0.00324 2.60573 R15 2.86201 -0.00021 -0.00012 -0.00191 -0.00203 2.85998 R16 2.06189 -0.00097 0.00090 -0.00317 -0.00226 2.05962 R17 2.06774 -0.00183 0.00024 -0.00522 -0.00498 2.06275 R18 2.62596 0.00115 -0.00331 0.00134 -0.00196 2.62400 R19 2.64699 -0.00081 0.00182 -0.00016 0.00166 2.64864 R20 2.65834 -0.00157 0.00151 -0.00162 -0.00012 2.65822 R21 2.58459 -0.00012 -0.00151 -0.00027 -0.00178 2.58281 R22 2.61539 0.00040 -0.00279 0.00051 -0.00228 2.61311 R23 2.60453 -0.00175 0.00119 -0.00315 -0.00196 2.60257 R24 2.64086 -0.00080 0.00067 -0.00001 0.00066 2.64153 R25 2.04664 -0.00108 0.00189 -0.00293 -0.00103 2.04561 R26 2.61011 0.00225 -0.00394 0.00345 -0.00049 2.60962 R27 2.05100 -0.00177 0.00229 -0.00495 -0.00265 2.04835 R28 2.04792 -0.00109 0.00130 -0.00326 -0.00196 2.04596 R29 2.68969 -0.00135 0.00141 -0.00255 -0.00114 2.68854 R30 2.05920 -0.00128 0.00176 -0.00391 -0.00215 2.05705 R31 2.07126 -0.00155 0.00202 -0.00445 -0.00243 2.06883 R32 2.07065 -0.00147 0.00202 -0.00425 -0.00223 2.06842 R33 1.83091 -0.00080 0.00032 -0.00147 -0.00115 1.82976 R34 2.30999 -0.00009 0.00064 0.00009 0.00073 2.31072 R35 2.87005 -0.00047 -0.00000 -0.00094 -0.00094 2.86911 R36 2.06839 -0.00213 0.00304 -0.00533 -0.00230 2.06610 R37 2.06535 -0.00124 0.00160 -0.00392 -0.00232 2.06303 R38 2.05942 -0.00147 0.00188 -0.00460 -0.00272 2.05671 R39 2.62912 -0.00003 -0.00162 0.00043 -0.00120 2.62792 R40 2.05213 -0.00132 0.00188 -0.00363 -0.00175 2.05038 R41 2.05341 -0.00137 0.00192 -0.00377 -0.00185 2.05156 A1 1.94565 -0.00021 0.00113 -0.00147 -0.00033 1.94532 A2 1.94178 0.00003 -0.00012 0.00039 0.00028 1.94206 A3 1.93982 0.00019 -0.00047 0.00132 0.00085 1.94067 A4 1.88264 0.00003 -0.00041 -0.00010 -0.00052 1.88212 A5 1.88118 -0.00001 -0.00023 -0.00016 -0.00039 1.88079 A6 1.86953 -0.00003 0.00006 0.00002 0.00008 1.86961 A7 2.10902 -0.00030 0.00008 -0.00107 -0.00098 2.10804 A8 2.11716 0.00038 -0.00037 0.00122 0.00085 2.11801 A9 2.05700 -0.00008 0.00029 -0.00015 0.00013 2.05713 A10 2.12032 -0.00023 0.00028 -0.00080 -0.00052 2.11980 A11 2.08294 0.00011 -0.00053 0.00033 -0.00020 2.08274 A12 2.07992 0.00013 0.00026 0.00046 0.00072 2.08064 A13 2.09629 0.00053 -0.00042 0.00163 0.00122 2.09751 A14 2.11288 -0.00069 0.00037 -0.00245 -0.00209 2.11079 A15 2.07389 0.00016 -0.00001 0.00085 0.00082 2.07471 A16 2.11033 0.00021 -0.00125 -0.00155 -0.00281 2.10752 A17 2.07690 -0.00054 0.00046 -0.00142 -0.00095 2.07595 A18 2.09574 0.00033 0.00085 0.00300 0.00384 2.09958 A19 2.06576 0.00027 0.00753 0.00171 0.00815 2.07391 A20 2.11945 0.00111 -0.00468 0.00537 -0.00022 2.11923 A21 2.03700 -0.00134 -0.01551 -0.00769 -0.02388 2.01312 A22 2.01645 0.00045 -0.01107 -0.00383 -0.01508 2.00137 A23 1.85406 0.00048 0.00263 0.00989 0.01259 1.86665 A24 1.89094 -0.00075 -0.00448 -0.00976 -0.01447 1.87646 A25 1.90632 0.00090 0.00042 0.01377 0.01421 1.92052 A26 1.90022 -0.00121 0.00665 -0.01269 -0.00645 1.89377 A27 1.89229 0.00017 0.00695 0.00355 0.01052 1.90281 A28 2.11510 0.00113 -0.00271 0.00077 -0.00195 2.11314 A29 2.10772 -0.00139 0.00231 -0.00228 0.00002 2.10774 A30 2.05883 0.00027 0.00064 0.00174 0.00236 2.06118 A31 2.10822 0.00004 -0.00027 -0.00054 -0.00082 2.10740 A32 2.09885 0.00021 -0.00110 -0.00015 -0.00125 2.09760 A33 2.07594 -0.00026 0.00135 0.00062 0.00197 2.07791 A34 2.10095 0.00038 -0.00094 0.00103 0.00008 2.10102 A35 1.98659 -0.00061 0.00112 -0.00229 -0.00117 1.98542 A36 2.19557 0.00023 -0.00013 0.00124 0.00111 2.19668 A37 2.07830 -0.00015 0.00134 -0.00085 0.00048 2.07878 A38 2.10962 -0.00003 0.00069 -0.00030 0.00039 2.11001 A39 2.09523 0.00018 -0.00204 0.00120 -0.00084 2.09439 A40 2.09934 0.00023 -0.00055 0.00143 0.00088 2.10021 A41 2.08735 -0.00033 0.00067 -0.00182 -0.00116 2.08619 A42 2.09643 0.00010 -0.00010 0.00043 0.00032 2.09676 A43 2.12068 -0.00078 -0.00019 -0.00275 -0.00295 2.11774 A44 2.06631 -0.00009 -0.00097 -0.00152 -0.00249 2.06382 A45 2.09547 0.00088 0.00100 0.00439 0.00539 2.10086 A46 2.06555 -0.00133 0.00063 -0.00557 -0.00494 2.06061 A47 1.85073 -0.00003 -0.00082 -0.00114 -0.00196 1.84877 A48 1.93509 0.00061 -0.00159 0.00344 0.00186 1.93694 A49 1.93609 0.00027 -0.00070 0.00162 0.00092 1.93701 A50 1.91374 -0.00034 0.00146 -0.00150 -0.00004 1.91370 A51 1.91283 -0.00017 -0.00048 -0.00093 -0.00141 1.91142 A52 1.91437 -0.00034 0.00206 -0.00154 0.00051 1.91488 A53 1.87686 -0.00091 0.00250 -0.00578 -0.00328 1.87358 A54 2.11822 -0.00061 -0.00071 -0.00334 -0.00535 2.11287 A55 2.04955 0.00055 0.00269 0.00328 0.00467 2.05422 A56 2.11501 0.00014 -0.00172 0.00317 0.00014 2.11515 A57 1.93125 0.00002 -0.00480 0.00241 -0.00239 1.92886 A58 1.94791 0.00147 0.00049 0.00744 0.00792 1.95583 A59 1.88687 -0.00111 0.00524 -0.00764 -0.00241 1.88445 A60 1.87594 -0.00037 0.00126 -0.00028 0.00097 1.87692 A61 1.89738 0.00021 -0.00266 -0.00104 -0.00370 1.89368 A62 1.92418 -0.00023 0.00029 -0.00097 -0.00069 1.92349 A63 2.10260 0.00023 -0.00012 0.00049 0.00037 2.10297 A64 2.08465 -0.00000 0.00036 0.00025 0.00061 2.08526 A65 2.09594 -0.00022 -0.00024 -0.00074 -0.00098 2.09496 A66 2.11320 0.00010 -0.00047 0.00023 -0.00024 2.11296 A67 2.08659 0.00003 0.00013 0.00022 0.00035 2.08694 A68 2.08338 -0.00013 0.00035 -0.00045 -0.00010 2.08328 D1 -3.09509 0.00001 0.00091 0.00035 0.00126 -3.09382 D2 0.04587 0.00003 0.00026 0.00066 0.00092 0.04679 D3 -0.99278 -0.00007 0.00108 -0.00052 0.00056 -0.99222 D4 2.14817 -0.00005 0.00042 -0.00021 0.00022 2.14839 D5 1.08899 0.00004 0.00076 0.00065 0.00141 1.09040 D6 -2.05324 0.00005 0.00011 0.00095 0.00106 -2.05217 D7 -3.13641 0.00000 -0.00152 0.00001 -0.00151 -3.13792 D8 0.00457 -0.00005 0.00055 -0.00100 -0.00044 0.00412 D9 0.00579 -0.00001 -0.00088 -0.00029 -0.00117 0.00462 D10 -3.13641 -0.00006 0.00119 -0.00130 -0.00011 -3.13652 D11 -3.14122 -0.00004 0.00008 -0.00096 -0.00089 3.14108 D12 -0.00559 -0.00004 0.00157 -0.00089 0.00068 -0.00491 D13 -0.00025 -0.00003 -0.00056 -0.00066 -0.00122 -0.00147 D14 3.13539 -0.00003 0.00094 -0.00059 0.00035 3.13573 D15 -0.00310 0.00007 0.00096 0.00189 0.00286 -0.00024 D16 -3.12742 -0.00008 0.00625 -0.00046 0.00579 -3.12162 D17 3.13910 0.00011 -0.00110 0.00290 0.00179 3.14090 D18 0.01479 -0.00003 0.00418 0.00055 0.00473 0.01952 D19 -3.12460 -0.00014 -0.00223 -0.00446 -0.00669 -3.13128 D20 -0.00518 -0.00007 0.00041 -0.00250 -0.00210 -0.00727 D21 0.00011 -0.00001 -0.00740 -0.00220 -0.00959 -0.00949 D22 3.11952 0.00006 -0.00476 -0.00024 -0.00500 3.11452 D23 1.49300 0.00102 0.03332 0.04415 0.07787 1.57087 D24 -2.02873 0.00085 -0.01262 0.04062 0.02759 -2.00114 D25 -1.62618 0.00096 0.03065 0.04223 0.07328 -1.55290 D26 1.13528 0.00079 -0.01529 0.03869 0.02300 1.15828 D27 0.01066 0.00003 -0.00184 0.00158 -0.00026 0.01040 D28 -3.12900 0.00008 -0.00275 0.00206 -0.00069 -3.12969 D29 3.13027 0.00010 0.00075 0.00346 0.00422 3.13449 D30 -0.00939 0.00015 -0.00016 0.00394 0.00379 -0.00560 D31 -2.19651 -0.00146 0.08606 -0.01779 0.06848 -2.12803 D32 -0.07991 0.00031 0.08149 0.00464 0.08621 0.00631 D33 1.95008 0.00039 0.08873 0.00907 0.09771 2.04779 D34 1.30736 -0.00181 0.12822 -0.01715 0.11115 1.41851 D35 -2.85922 -0.00003 0.12366 0.00528 0.12888 -2.73033 D36 -0.82923 0.00004 0.13090 0.00971 0.14038 -0.68885 D37 -2.75032 -0.00216 0.04118 -0.07929 -0.03849 -2.78881 D38 0.36085 0.00070 0.00287 0.03597 0.03826 0.39911 D39 0.01708 -0.00201 -0.00042 -0.08087 -0.08070 -0.06363 D40 3.12824 0.00086 -0.03872 0.03438 -0.00395 3.12429 D41 1.35238 0.00188 0.04421 0.11763 0.16181 1.51418 D42 -1.85012 0.00195 0.04873 0.12219 0.17088 -1.67924 D43 -0.73582 0.00029 0.04803 0.09708 0.14514 -0.59068 D44 2.34487 0.00036 0.05255 0.10164 0.15421 2.49908 D45 -2.79917 0.00027 0.03571 0.09224 0.12796 -2.67120 D46 0.28152 0.00034 0.04023 0.09680 0.13703 0.41855 D47 3.08184 0.00023 -0.00279 0.00761 0.00481 3.08665 D48 -0.03991 0.00040 -0.00205 0.01217 0.01010 -0.02980 D49 -0.00050 0.00022 -0.00726 0.00331 -0.00395 -0.00445 D50 -3.12225 0.00039 -0.00652 0.00787 0.00134 -3.12091 D51 -3.07616 -0.00041 0.00161 -0.01023 -0.00864 -3.08480 D52 0.10634 -0.00058 0.00665 -0.01406 -0.00743 0.09891 D53 0.00645 -0.00032 0.00585 -0.00584 0.00002 0.00647 D54 -3.09424 -0.00048 0.01090 -0.00967 0.00123 -3.09301 D55 -0.00750 0.00005 0.00313 0.00254 0.00567 -0.00183 D56 -3.13676 0.00012 -0.00000 0.00417 0.00417 -3.13259 D57 3.11450 -0.00011 0.00238 -0.00197 0.00040 3.11490 D58 -0.01475 -0.00005 -0.00076 -0.00034 -0.00110 -0.01585 D59 3.10648 -0.00038 -0.01269 -0.01475 -0.02744 3.07904 D60 -0.01563 -0.00022 -0.01195 -0.01026 -0.02220 -0.03784 D61 0.00951 -0.00024 0.00264 -0.00596 -0.00331 0.00620 D62 -3.14023 0.00006 0.00013 0.00187 0.00200 -3.13823 D63 3.13718 -0.00032 0.00619 -0.00782 -0.00164 3.13555 D64 -0.01255 -0.00002 0.00368 0.00000 0.00368 -0.00888 D65 -3.11100 -0.00017 -0.02044 -0.01023 -0.03066 3.14153 D66 0.04372 -0.00010 -0.02377 -0.00848 -0.03225 0.01147 D67 -0.00365 0.00016 -0.00408 0.00350 -0.00058 -0.00423 D68 3.12537 0.00030 -0.00303 0.00729 0.00425 3.12963 D69 -3.13716 -0.00014 -0.00160 -0.00425 -0.00585 3.14017 D70 -0.00814 -0.00000 -0.00054 -0.00047 -0.00102 -0.00916 D71 -0.00444 0.00013 -0.00022 0.00249 0.00227 -0.00217 D72 3.09557 0.00027 -0.00538 0.00624 0.00084 3.09642 D73 -3.13340 -0.00001 -0.00128 -0.00130 -0.00259 -3.13599 D74 -0.03338 0.00013 -0.00644 0.00245 -0.00401 -0.03739 D75 3.10086 0.00017 0.00799 0.00943 0.01743 3.11829 D76 -1.10622 0.00007 0.00840 0.00882 0.01722 -1.08901 D77 1.02532 0.00024 0.00944 0.01035 0.01979 1.04511 D78 -1.33424 -0.00193 -0.01279 -0.09145 -0.10429 -1.43853 D79 0.75395 -0.00141 -0.01410 -0.08529 -0.09944 0.65451 D80 2.87296 -0.00152 -0.00999 -0.08691 -0.09695 2.77601 D81 1.77698 0.00091 -0.05104 0.02346 -0.02753 1.74945 D82 -2.41801 0.00143 -0.05235 0.02962 -0.02268 -2.44069 D83 -0.29900 0.00132 -0.04825 0.02800 -0.02019 -0.31919 D84 -0.00802 0.00001 0.00194 0.00000 0.00194 -0.00608 D85 3.13952 0.00001 0.00045 -0.00007 0.00038 3.13990 D86 3.13163 -0.00004 0.00286 -0.00048 0.00238 3.13401 D87 -0.00401 -0.00004 0.00136 -0.00055 0.00081 -0.00320 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.985233 0.001800 NO RMS Displacement 0.213749 0.001200 NO Predicted change in Energy=-9.445238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776813 -0.124957 0.148979 2 6 0 0.467988 -0.138608 1.624715 3 6 0 1.383846 -0.660611 2.542314 4 6 0 1.112463 -0.684093 3.901978 5 6 0 -0.094042 -0.180766 4.384230 6 7 0 -0.382459 -0.187420 5.790531 7 6 0 0.011975 0.988889 6.608388 8 6 0 0.943176 0.674474 7.759258 9 6 0 2.319476 0.639284 7.578532 10 6 0 3.181988 0.411327 8.666112 11 6 0 2.670217 0.220337 9.936444 12 6 0 1.285192 0.249508 10.122985 13 6 0 0.441779 0.471290 9.052241 14 1 0 -0.632149 0.452540 9.188308 15 1 0 0.876100 0.089503 11.113926 16 1 0 3.326408 0.047366 10.779818 17 8 0 4.516643 0.416927 8.326412 18 6 0 5.470845 0.195201 9.358137 19 1 0 6.445269 0.216427 8.873393 20 1 0 5.419346 0.983824 10.115738 21 1 0 5.318328 -0.780597 9.829957 22 8 0 2.855705 0.856002 6.340170 23 1 0 3.819074 0.846279 6.436965 24 1 0 0.481854 1.702918 5.932169 25 1 0 -0.901480 1.429367 7.012230 26 6 0 -1.405109 -0.952011 6.311042 27 8 0 -1.888633 -0.698187 7.405105 28 6 0 -1.866675 -2.154536 5.507284 29 1 0 -2.570880 -1.847928 4.729169 30 1 0 -1.034874 -2.663321 5.016289 31 1 0 -2.376643 -2.836077 6.185492 32 6 0 -1.011825 0.350665 3.481170 33 6 0 -0.732953 0.366831 2.118879 34 1 0 -1.462073 0.784016 1.431162 35 1 0 -1.949289 0.755089 3.848395 36 1 0 1.835463 -1.073565 4.607133 37 1 0 2.329620 -1.056547 2.183576 38 1 0 -0.019052 0.358237 -0.421163 39 1 0 1.709056 0.410349 -0.056675 40 1 0 0.896332 -1.141482 -0.239798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507765 0.000000 3 C 2.526553 1.397595 0.000000 4 C 3.809239 2.428751 1.386682 0.000000 5 C 4.324218 2.816484 2.409785 1.393399 0.000000 6 N 5.759768 4.252020 3.727554 2.459290 1.435587 7 C 6.599212 5.129932 4.597373 3.366689 2.515196 8 C 7.653961 6.206411 5.403069 4.093039 3.632915 9 C 7.626411 6.283396 5.284754 4.089652 4.086700 10 C 8.866455 7.566340 6.471728 5.308469 5.423786 11 C 9.974903 8.606016 7.556718 6.297568 6.215231 12 C 9.993972 8.546289 7.635746 6.293041 5.917831 13 C 8.929493 7.452571 6.674417 5.320708 4.743691 14 H 9.166687 7.666010 7.033675 5.681627 4.875428 15 H 10.967493 9.500722 8.619339 7.257169 6.804632 16 H 10.933658 9.592761 8.493012 7.262318 7.256381 17 O 9.008350 7.849393 6.665680 5.690017 6.095609 18 C 10.341423 9.216606 7.993211 7.038346 7.473223 19 H 10.409771 9.401983 8.152899 7.346068 7.941847 20 H 11.050738 9.893093 8.737630 7.742222 8.037655 21 H 10.713382 9.553217 8.282770 7.269081 7.701265 22 O 6.604160 5.378287 4.346286 3.369802 3.688035 23 H 7.052476 5.946220 4.834187 4.011725 4.536631 24 H 6.072349 4.684611 4.229773 3.196430 2.505202 25 H 7.234418 5.775752 5.437911 4.265717 3.186042 26 C 6.589069 5.111925 4.697499 3.494787 2.454856 27 O 7.751423 6.267352 5.861507 4.612881 3.551614 28 C 6.310202 4.958725 4.646368 3.689779 2.880840 29 H 5.929067 4.668419 4.672464 3.950414 3.005518 30 H 5.780676 4.487265 3.997700 3.125714 2.729055 31 H 7.330344 6.014063 5.669803 4.692476 3.937700 32 C 3.811685 2.423976 2.764664 2.400084 1.392933 33 C 2.530170 1.393531 2.390768 2.772985 2.416585 34 H 2.735478 2.147984 3.379477 3.858564 3.394543 35 H 4.678867 3.403921 3.849655 3.383554 2.145899 36 H 4.679288 3.411591 2.153594 1.082433 2.137701 37 H 2.723721 2.149561 1.086254 2.138481 3.388807 38 H 1.091760 2.160944 3.433420 4.588718 4.836110 39 H 1.094497 2.160712 2.829746 4.150261 4.829309 40 H 1.094877 2.160010 2.865145 4.172557 4.825501 6 7 8 9 10 6 N 0.000000 7 C 1.485992 0.000000 8 C 2.525086 1.513438 0.000000 9 C 3.343777 2.527442 1.388561 0.000000 10 C 4.618739 3.823191 2.429796 1.406670 0.000000 11 C 5.164658 4.328150 2.815857 2.420389 1.382798 12 C 4.662845 3.810532 2.425856 2.774150 2.397186 13 C 3.428122 2.534770 1.401602 2.392861 2.767930 14 H 3.466523 2.712665 2.138478 3.367245 3.849939 15 H 5.477151 4.674984 3.405948 3.858056 3.378237 16 H 6.221238 5.410430 3.898313 3.407713 2.149669 17 O 5.549516 4.854974 3.627348 2.331589 1.377218 18 C 6.865521 6.163628 4.825547 3.646276 2.400932 19 H 7.502334 6.863980 5.632418 4.344841 3.275661 20 H 7.330769 6.445245 5.068016 4.020611 2.726708 21 H 7.011975 6.454995 5.054402 4.009749 2.709089 22 O 3.446236 2.859440 2.388415 1.366766 2.390440 23 H 4.374848 3.813623 3.169979 1.896000 2.358847 24 H 2.083381 1.089906 2.146804 2.686761 4.053810 25 H 2.091873 1.091563 2.128537 3.364444 4.521774 26 C 1.378892 2.421495 3.202691 4.243971 5.333527 27 O 2.266338 2.663324 3.166823 4.418946 5.341569 28 C 2.480457 3.823987 4.579296 5.442367 6.484662 29 H 2.944989 4.272018 5.281339 6.182287 7.327977 30 H 2.674917 4.119382 4.751572 5.359473 6.368406 31 H 3.338884 4.529316 5.081527 6.006016 6.899093 32 C 2.453322 3.351864 4.714756 5.288596 6.668986 33 C 3.729754 4.593208 5.892192 6.260940 7.628565 34 H 4.594927 5.386878 6.770674 7.218810 8.605272 35 H 2.667428 3.393933 4.864946 5.670070 7.046884 36 H 2.665495 3.403505 3.713181 3.463717 4.526958 37 H 4.595746 5.397615 6.000575 5.655219 6.701079 38 H 6.246195 7.057852 8.242887 8.339235 9.634732 39 H 6.238717 6.902019 7.857808 7.662990 8.846273 40 H 6.237822 7.226218 8.202731 8.143879 9.324735 11 12 13 14 15 11 C 0.000000 12 C 1.397835 0.000000 13 C 2.410545 1.380951 0.000000 14 H 3.394002 2.142671 1.082676 0.000000 15 H 2.149986 1.083938 2.141247 2.472774 0.000000 16 H 1.082490 2.153800 3.389000 4.285702 2.473341 17 O 2.457669 3.701078 4.139359 5.220554 4.596846 18 C 2.859823 4.255306 5.045919 6.110777 4.919924 19 H 3.921876 5.309328 6.011559 7.088354 6.004311 20 H 2.858805 4.198868 5.115651 6.145159 4.736800 21 H 2.832967 4.172909 5.094388 6.110689 4.705215 22 O 3.656728 4.140535 3.651078 4.521039 5.224471 23 H 3.736044 4.512586 4.287937 5.247695 5.577434 24 H 4.798041 4.507847 3.354603 3.661542 5.441428 25 H 4.771771 3.981256 2.623719 2.400426 4.666790 26 C 5.579088 4.817912 3.598743 3.293765 5.418151 27 O 5.294760 4.284643 3.084081 2.466321 4.692500 28 C 6.770589 6.084274 4.979020 4.676627 6.632719 29 H 7.672192 6.954263 5.757068 5.379103 7.510021 30 H 6.800817 6.320255 5.319323 5.222693 6.957804 31 H 6.991574 6.199494 5.205807 4.782799 6.590054 32 C 7.432697 7.028530 5.758850 5.720661 7.867111 33 C 8.527447 8.255446 7.032952 7.070667 9.142036 34 H 9.472770 9.131317 7.861507 7.808454 9.985254 35 H 7.660949 7.077284 5.733913 5.508272 7.823922 36 H 5.547302 5.698942 4.907944 5.422663 6.679181 37 H 7.864694 8.113620 7.285382 7.753431 9.120159 38 H 10.701926 10.625062 9.485280 9.629471 11.572890 39 H 10.041034 10.189750 9.196851 9.536915 11.206207 40 H 10.419075 10.462951 9.441909 9.683303 11.420280 16 17 18 19 20 16 H 0.000000 17 O 2.751806 0.000000 18 C 2.577138 1.422716 0.000000 19 H 3.659280 2.014693 1.088545 0.000000 20 H 2.387120 2.082771 1.094778 1.784612 0.000000 21 H 2.357012 2.082645 1.094558 1.782994 1.790267 22 O 4.537171 2.626149 4.047683 4.439735 4.565469 23 H 4.443124 2.059358 3.418405 3.637279 4.014120 24 H 5.859355 4.864740 6.237026 6.813426 6.511388 25 H 5.829209 5.666406 6.901664 7.675277 7.055714 26 C 6.584525 6.403347 7.607866 8.340224 8.049618 27 O 6.256292 6.566570 7.666446 8.511540 7.973910 28 C 7.721146 7.436844 8.613334 9.275805 9.174598 29 H 8.659128 8.264545 9.501108 10.135438 10.043787 30 H 7.719253 7.159901 8.327495 8.895096 8.997944 31 H 7.870633 7.917257 8.990961 9.714357 9.529738 32 C 8.496030 7.351511 8.751453 9.203388 9.261660 33 C 9.570388 8.129836 9.535377 9.857634 10.108472 34 H 10.529462 9.133688 10.547463 10.873593 11.082225 35 H 8.739478 7.872437 9.259002 9.798437 9.676192 36 H 6.448368 4.821133 6.115375 6.412127 6.886349 37 H 8.723967 6.684956 7.931488 7.956927 8.753784 38 H 11.694047 9.853733 11.216072 11.322382 11.874082 39 H 10.962535 8.840743 10.140810 10.110165 10.843114 40 H 11.346831 9.429488 10.716027 10.755690 11.498335 21 22 23 24 25 21 H 0.000000 22 O 4.574012 0.000000 23 H 4.050541 0.968269 0.000000 24 H 6.689700 2.553213 3.482196 0.000000 25 H 7.177014 3.859643 4.791091 1.776224 0.000000 26 C 7.590570 4.628639 5.526463 3.279150 2.533036 27 O 7.604406 5.104736 5.991710 3.681583 2.378089 28 C 8.496910 5.661970 6.495917 4.536085 4.005100 29 H 9.454990 6.273308 7.141907 4.834760 4.328964 30 H 8.190191 5.410629 6.156007 4.712043 4.555400 31 H 8.758978 6.405688 7.211789 5.370070 4.588422 32 C 9.036465 4.836015 5.685064 3.172864 3.693800 33 C 9.868907 5.562109 6.292590 4.219249 5.010216 34 H 10.906952 6.538100 7.276844 4.988216 5.646154 35 H 9.537068 5.413603 6.323213 3.339304 3.400354 36 H 6.284431 2.787031 3.311918 3.361077 4.420409 37 H 8.214358 4.605637 4.891886 5.008078 6.319468 38 H 11.613356 7.363941 7.874219 6.513364 7.561834 39 H 10.592011 6.514065 6.841752 6.248441 7.604125 40 H 11.003829 7.150180 7.554653 6.808494 7.901475 26 27 28 29 30 26 C 0.000000 27 O 1.222782 0.000000 28 C 1.518267 2.392313 0.000000 29 H 2.159632 2.991320 1.093332 0.000000 30 H 2.177623 3.208909 1.091710 1.762560 0.000000 31 H 2.123522 2.509220 1.088362 1.770605 1.788078 32 C 3.140034 4.155255 3.333457 2.970180 3.382489 33 C 4.445826 5.514892 4.373088 3.885453 4.203327 34 H 5.179794 6.169835 5.041186 4.362732 4.991970 35 H 3.045480 3.842638 3.350321 2.817416 3.726346 36 H 3.663248 4.673163 3.960378 4.475533 3.306595 37 H 5.567325 6.722087 5.464568 5.578641 4.682500 38 H 6.997177 8.115530 6.698822 6.156697 6.302983 39 H 7.218163 8.357654 7.093809 6.806026 6.535409 40 H 6.945937 8.148441 6.456736 6.100104 5.802759 31 32 33 34 35 31 H 0.000000 32 C 4.396750 0.000000 33 C 5.431176 1.390635 0.000000 34 H 6.045259 2.143139 1.085640 0.000000 35 H 4.305941 1.085013 2.149754 2.466015 0.000000 36 H 4.831097 3.376874 3.855244 4.940764 4.271300 37 H 6.428916 3.850877 3.377802 4.281441 4.935860 38 H 7.707773 4.026643 2.638474 2.386359 4.702386 39 H 8.136146 4.463531 3.270832 3.522691 5.362081 40 H 7.407319 4.439952 3.239281 3.473001 5.329904 36 37 38 39 40 36 H 0.000000 37 H 2.473482 0.000000 38 H 5.547346 3.781870 0.000000 39 H 4.895824 2.748747 1.766898 0.000000 40 H 4.937542 2.816783 1.766347 1.761316 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.391870 2.389901 -0.007785 2 6 0 4.203588 1.462081 -0.029923 3 6 0 3.031127 1.784930 0.658827 4 6 0 1.931594 0.940028 0.651500 5 6 0 1.976397 -0.261784 -0.052206 6 7 0 0.840904 -1.139777 -0.078509 7 6 0 -0.169707 -0.972018 -1.154936 8 6 0 -1.576758 -0.706853 -0.664639 9 6 0 -2.007827 0.583648 -0.387352 10 6 0 -3.336177 0.829436 0.004814 11 6 0 -4.236310 -0.214118 0.118329 12 6 0 -3.806131 -1.515827 -0.154512 13 6 0 -2.500594 -1.753140 -0.536980 14 1 0 -2.155612 -2.765042 -0.707945 15 1 0 -4.503017 -2.340290 -0.056878 16 1 0 -5.261254 -0.034112 0.416446 17 8 0 -3.610334 2.159754 0.232460 18 6 0 -4.928889 2.512220 0.634085 19 1 0 -4.918318 3.590847 0.780312 20 1 0 -5.657215 2.252967 -0.141071 21 1 0 -5.197697 2.018508 1.573259 22 8 0 -1.149284 1.638627 -0.521408 23 1 0 -1.652603 2.445448 -0.339047 24 1 0 0.168547 -0.147789 -1.782732 25 1 0 -0.175881 -1.889905 -1.745659 26 6 0 0.886346 -2.391279 0.498571 27 8 0 0.091833 -3.263414 0.177128 28 6 0 1.915770 -2.628622 1.589025 29 1 0 2.890918 -2.859346 1.151728 30 1 0 2.041649 -1.754836 2.231273 31 1 0 1.590166 -3.484148 2.177743 32 6 0 3.135803 -0.591314 -0.750383 33 6 0 4.235107 0.260240 -0.734560 34 1 0 5.129994 -0.015464 -1.283904 35 1 0 3.176124 -1.519765 -1.310388 36 1 0 1.021217 1.206877 1.172716 37 1 0 2.978827 2.718275 1.212071 38 1 0 6.204278 2.013374 -0.632414 39 1 0 5.123985 3.386935 -0.371217 40 1 0 5.780593 2.510994 1.008575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5042047 0.1817260 0.1429199 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1638.6160952814 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.06D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.38D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999904 -0.011386 -0.001841 -0.007616 Ang= -1.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.962157098 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0041 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 0.000479576 -0.000234501 -0.000832357 2 6 0.000114056 -0.000038444 -0.000259238 3 6 0.001845176 -0.000700972 -0.001373954 4 6 -0.000235864 0.000619991 0.002116073 5 6 0.000303025 -0.000000187 -0.000172656 6 7 -0.004106819 0.001952014 0.001980559 7 6 0.001772792 0.000575276 -0.002341651 8 6 -0.001673307 0.000469566 0.002049068 9 6 0.002144405 0.001309507 0.001242842 10 6 0.000331268 0.000273234 -0.002072128 11 6 -0.000695223 -0.000650573 0.002253219 12 6 0.002272250 -0.000742702 0.001709205 13 6 -0.002901920 -0.000827678 -0.001682965 14 1 0.000925139 0.001300645 -0.000078902 15 1 0.000433696 0.000161005 -0.000637975 16 1 -0.000339157 0.000130269 -0.000619132 17 8 0.000034257 -0.000307249 0.000762515 18 6 -0.000523278 0.000259339 -0.000729124 19 1 -0.000248965 0.000101837 0.000506798 20 1 0.000169430 -0.000716540 -0.000332638 21 1 0.000214446 0.000673804 -0.000159471 22 8 0.000444259 -0.000415800 -0.001230192 23 1 -0.000366899 -0.000031453 -0.000342859 24 1 0.000017297 -0.000865305 0.000435230 25 1 0.000976305 0.000555778 -0.000470581 26 6 0.001320998 -0.003391498 0.001104334 27 8 -0.001485692 -0.001375224 -0.001055175 28 6 0.000167297 0.000872602 -0.001655145 29 1 0.000362175 -0.000368729 0.000481889 30 1 -0.000793839 0.000388291 0.000290644 31 1 0.000365981 0.000563330 0.000107673 32 6 -0.000738777 0.000407757 0.000635154 33 6 -0.000805600 0.000413016 -0.000666505 34 1 0.000468240 -0.000259826 0.000512862 35 1 0.000602691 -0.000186934 -0.000182283 36 1 0.000145469 -0.000264805 -0.000524731 37 1 -0.000644759 0.000283016 0.000331580 38 1 0.000410703 -0.000276185 0.000439259 39 1 -0.000665960 -0.000370008 0.000200606 40 1 -0.000094871 0.000714338 0.000260152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106819 RMS 0.001056219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008803778 RMS 0.001091750 Search for a local minimum. Step number 7 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.02D-04 DEPred=-9.45D-04 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.4270D+00 1.5494D+00 Trust test= 5.32D-01 RLast= 5.16D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00484 0.00626 0.00816 0.01382 Eigenvalues --- 0.01498 0.01702 0.01862 0.01905 0.01938 Eigenvalues --- 0.01979 0.02184 0.02421 0.02617 0.02634 Eigenvalues --- 0.02722 0.02754 0.02823 0.02827 0.02834 Eigenvalues --- 0.02838 0.02844 0.02846 0.02850 0.02855 Eigenvalues --- 0.02860 0.02878 0.02897 0.03540 0.06436 Eigenvalues --- 0.06678 0.07006 0.07061 0.07127 0.07403 Eigenvalues --- 0.10123 0.10259 0.10710 0.13438 0.15756 Eigenvalues --- 0.15929 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16035 0.16080 Eigenvalues --- 0.16379 0.21805 0.21993 0.22127 0.22897 Eigenvalues --- 0.23037 0.23613 0.24025 0.24285 0.24876 Eigenvalues --- 0.24923 0.24962 0.24989 0.24996 0.25036 Eigenvalues --- 0.25242 0.26882 0.30088 0.30898 0.31323 Eigenvalues --- 0.31985 0.32004 0.32039 0.32057 0.32076 Eigenvalues --- 0.32165 0.32190 0.32204 0.32223 0.32332 Eigenvalues --- 0.32763 0.33199 0.33249 0.33319 0.33337 Eigenvalues --- 0.33356 0.33477 0.34031 0.36911 0.39991 Eigenvalues --- 0.43115 0.44404 0.46971 0.49772 0.50118 Eigenvalues --- 0.50291 0.50443 0.50947 0.52162 0.53248 Eigenvalues --- 0.54961 0.55324 0.56142 0.56275 0.56411 Eigenvalues --- 0.56677 0.56848 0.57983 1.00264 RFO step: Lambda=-7.89850433D-04 EMin= 2.35010710D-03 Quartic linear search produced a step of -0.28268. Iteration 1 RMS(Cart)= 0.04953165 RMS(Int)= 0.00072188 Iteration 2 RMS(Cart)= 0.00134500 RMS(Int)= 0.00010517 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00010517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84926 -0.00004 0.00012 -0.00024 -0.00012 2.84914 R2 2.06313 -0.00065 0.00059 -0.00330 -0.00271 2.06042 R3 2.06830 -0.00079 0.00055 -0.00372 -0.00317 2.06513 R4 2.06902 -0.00077 0.00051 -0.00357 -0.00307 2.06595 R5 2.64107 0.00025 0.00044 -0.00165 -0.00121 2.63986 R6 2.63339 0.00088 0.00018 0.00007 0.00025 2.63364 R7 2.62045 0.00098 0.00025 0.00093 0.00118 2.62163 R8 2.05272 -0.00077 0.00047 -0.00340 -0.00293 2.04979 R9 2.63314 0.00026 0.00066 -0.00154 -0.00088 2.63226 R10 2.04550 -0.00015 0.00055 -0.00296 -0.00241 2.04309 R11 2.71287 -0.00024 -0.00045 0.00168 0.00123 2.71410 R12 2.63226 -0.00010 0.00002 -0.00128 -0.00126 2.63100 R13 2.80812 0.00083 -0.00038 -0.00164 -0.00202 2.80610 R14 2.60573 0.00161 -0.00091 0.00358 0.00267 2.60839 R15 2.85998 0.00042 0.00057 0.00087 0.00144 2.86142 R16 2.05962 -0.00083 0.00064 -0.00282 -0.00218 2.05744 R17 2.06275 -0.00077 0.00141 -0.00429 -0.00288 2.05988 R18 2.62400 0.00157 0.00055 0.00220 0.00276 2.62676 R19 2.64864 -0.00039 -0.00047 -0.00285 -0.00332 2.64533 R20 2.65822 -0.00107 0.00003 -0.00483 -0.00480 2.65342 R21 2.58281 0.00138 0.00050 0.00169 0.00219 2.58500 R22 2.61311 0.00146 0.00064 0.00120 0.00185 2.61496 R23 2.60257 -0.00035 0.00055 -0.00265 -0.00209 2.60047 R24 2.64153 -0.00033 -0.00019 -0.00283 -0.00302 2.63851 R25 2.04561 -0.00071 0.00029 -0.00276 -0.00247 2.04314 R26 2.60962 0.00274 0.00014 0.00473 0.00487 2.61449 R27 2.04835 -0.00077 0.00075 -0.00417 -0.00342 2.04493 R28 2.04596 -0.00095 0.00055 -0.00331 -0.00276 2.04320 R29 2.68854 -0.00083 0.00032 -0.00354 -0.00322 2.68532 R30 2.05705 -0.00045 0.00061 -0.00256 -0.00195 2.05510 R31 2.06883 -0.00075 0.00069 -0.00389 -0.00320 2.06563 R32 2.06842 -0.00070 0.00063 -0.00361 -0.00298 2.06544 R33 1.82976 -0.00040 0.00032 -0.00138 -0.00105 1.82871 R34 2.31072 -0.00064 -0.00021 -0.00093 -0.00114 2.30958 R35 2.86911 -0.00077 0.00027 -0.00233 -0.00206 2.86705 R36 2.06610 -0.00068 0.00065 -0.00438 -0.00373 2.06237 R37 2.06303 -0.00092 0.00066 -0.00378 -0.00312 2.05991 R38 2.05671 -0.00046 0.00077 -0.00308 -0.00232 2.05439 R39 2.62792 0.00059 0.00034 -0.00054 -0.00020 2.62772 R40 2.05038 -0.00065 0.00049 -0.00312 -0.00263 2.04775 R41 2.05156 -0.00074 0.00052 -0.00344 -0.00292 2.04864 A1 1.94532 -0.00017 0.00009 -0.00128 -0.00119 1.94413 A2 1.94206 -0.00005 -0.00008 -0.00026 -0.00034 1.94172 A3 1.94067 0.00006 -0.00024 0.00085 0.00061 1.94128 A4 1.88212 0.00009 0.00015 -0.00005 0.00009 1.88222 A5 1.88079 0.00005 0.00011 -0.00010 0.00002 1.88080 A6 1.86961 0.00003 -0.00002 0.00091 0.00089 1.87050 A7 2.10804 -0.00024 0.00028 -0.00164 -0.00137 2.10667 A8 2.11801 0.00011 -0.00024 0.00116 0.00092 2.11893 A9 2.05713 0.00013 -0.00004 0.00049 0.00045 2.05758 A10 2.11980 -0.00052 0.00015 -0.00211 -0.00197 2.11784 A11 2.08274 0.00034 0.00006 0.00138 0.00144 2.08418 A12 2.08064 0.00018 -0.00020 0.00073 0.00052 2.08117 A13 2.09751 0.00023 -0.00034 0.00196 0.00162 2.09913 A14 2.11079 -0.00067 0.00059 -0.00521 -0.00463 2.10616 A15 2.07471 0.00044 -0.00023 0.00336 0.00312 2.07783 A16 2.10752 -0.00168 0.00079 -0.00388 -0.00309 2.10443 A17 2.07595 0.00033 0.00027 -0.00043 -0.00016 2.07579 A18 2.09958 0.00135 -0.00109 0.00430 0.00321 2.10279 A19 2.07391 -0.00566 -0.00230 -0.00872 -0.01169 2.06221 A20 2.11923 -0.00268 0.00006 -0.00067 -0.00123 2.11800 A21 2.01312 0.00880 0.00675 0.02889 0.03523 2.04835 A22 2.00137 0.00060 0.00426 0.00251 0.00679 2.00816 A23 1.86665 -0.00087 -0.00356 -0.00054 -0.00410 1.86255 A24 1.87646 0.00087 0.00409 0.00277 0.00690 1.88337 A25 1.92052 -0.00103 -0.00402 -0.00141 -0.00544 1.91509 A26 1.89377 0.00052 0.00182 -0.00134 0.00051 1.89428 A27 1.90281 -0.00007 -0.00297 -0.00210 -0.00509 1.89772 A28 2.11314 -0.00355 0.00055 -0.00683 -0.00628 2.10686 A29 2.10774 0.00301 -0.00001 0.00441 0.00440 2.11214 A30 2.06118 0.00054 -0.00067 0.00280 0.00213 2.06331 A31 2.10740 0.00032 0.00023 0.00062 0.00083 2.10823 A32 2.09760 -0.00104 0.00035 -0.00164 -0.00131 2.09630 A33 2.07791 0.00073 -0.00056 0.00124 0.00067 2.07858 A34 2.10102 -0.00017 -0.00002 -0.00101 -0.00103 2.09999 A35 1.98542 -0.00012 0.00033 -0.00024 0.00009 1.98551 A36 2.19668 0.00029 -0.00032 0.00124 0.00093 2.19762 A37 2.07878 -0.00001 -0.00014 0.00024 0.00009 2.07888 A38 2.11001 -0.00011 -0.00011 -0.00033 -0.00045 2.10956 A39 2.09439 0.00012 0.00024 0.00011 0.00035 2.09474 A40 2.10021 0.00049 -0.00025 0.00249 0.00224 2.10246 A41 2.08619 -0.00040 0.00033 -0.00252 -0.00219 2.08399 A42 2.09676 -0.00009 -0.00009 0.00007 -0.00003 2.09673 A43 2.11774 -0.00118 0.00083 -0.00505 -0.00425 2.11349 A44 2.06382 0.00041 0.00070 0.00090 0.00157 2.06539 A45 2.10086 0.00079 -0.00152 0.00464 0.00309 2.10395 A46 2.06061 0.00029 0.00140 -0.00210 -0.00070 2.05991 A47 1.84877 0.00042 0.00055 0.00218 0.00273 1.85150 A48 1.93694 0.00024 -0.00052 0.00315 0.00262 1.93957 A49 1.93701 0.00014 -0.00026 0.00143 0.00117 1.93817 A50 1.91370 -0.00032 0.00001 -0.00339 -0.00338 1.91032 A51 1.91142 -0.00015 0.00040 -0.00159 -0.00119 1.91023 A52 1.91488 -0.00033 -0.00015 -0.00178 -0.00192 1.91296 A53 1.87358 0.00054 0.00093 -0.00101 -0.00009 1.87350 A54 2.11287 0.00368 0.00151 0.00804 0.00979 2.12266 A55 2.05422 -0.00255 -0.00132 -0.00610 -0.00717 2.04705 A56 2.11515 -0.00110 -0.00004 -0.00298 -0.00277 2.11238 A57 1.92886 0.00036 0.00068 0.00419 0.00486 1.93372 A58 1.95583 0.00030 -0.00224 0.00559 0.00334 1.95917 A59 1.88445 -0.00084 0.00068 -0.00834 -0.00765 1.87680 A60 1.87692 -0.00015 -0.00028 0.00085 0.00056 1.87747 A61 1.89368 0.00016 0.00105 -0.00076 0.00030 1.89398 A62 1.92349 0.00019 0.00020 -0.00160 -0.00141 1.92209 A63 2.10297 -0.00034 -0.00011 -0.00067 -0.00078 2.10219 A64 2.08526 0.00014 -0.00017 0.00070 0.00053 2.08579 A65 2.09496 0.00021 0.00028 -0.00003 0.00024 2.09520 A66 2.11296 0.00017 0.00007 0.00073 0.00080 2.11376 A67 2.08694 -0.00003 -0.00010 0.00033 0.00023 2.08717 A68 2.08328 -0.00014 0.00003 -0.00106 -0.00103 2.08225 D1 -3.09382 0.00001 -0.00036 0.00020 -0.00015 -3.09398 D2 0.04679 0.00001 -0.00026 0.00039 0.00013 0.04691 D3 -0.99222 -0.00003 -0.00016 -0.00092 -0.00108 -0.99330 D4 2.14839 -0.00003 -0.00006 -0.00073 -0.00080 2.14759 D5 1.09040 0.00002 -0.00040 0.00062 0.00022 1.09062 D6 -2.05217 0.00002 -0.00030 0.00080 0.00050 -2.05167 D7 -3.13792 0.00004 0.00043 0.00091 0.00134 -3.13658 D8 0.00412 0.00000 0.00013 -0.00071 -0.00059 0.00354 D9 0.00462 0.00004 0.00033 0.00073 0.00107 0.00569 D10 -3.13652 0.00001 0.00003 -0.00089 -0.00086 -3.13738 D11 3.14108 -0.00004 0.00025 -0.00163 -0.00138 3.13970 D12 -0.00491 -0.00004 -0.00019 -0.00146 -0.00165 -0.00656 D13 -0.00147 -0.00005 0.00035 -0.00145 -0.00111 -0.00258 D14 3.13573 -0.00005 -0.00010 -0.00128 -0.00138 3.13435 D15 -0.00024 0.00004 -0.00081 0.00210 0.00129 0.00105 D16 -3.12162 -0.00013 -0.00164 -0.00462 -0.00625 -3.12787 D17 3.14090 0.00007 -0.00051 0.00373 0.00322 -3.13907 D18 0.01952 -0.00010 -0.00134 -0.00299 -0.00432 0.01520 D19 -3.13128 -0.00001 0.00189 -0.00342 -0.00154 -3.13282 D20 -0.00727 -0.00013 0.00059 -0.00418 -0.00359 -0.01087 D21 -0.00949 0.00015 0.00271 0.00307 0.00579 -0.00370 D22 3.11452 0.00003 0.00141 0.00230 0.00373 3.11826 D23 1.57087 -0.00176 -0.02201 -0.00744 -0.02908 1.54179 D24 -2.00114 0.00157 -0.00780 0.05126 0.04310 -1.95804 D25 -1.55290 -0.00163 -0.02072 -0.00662 -0.02696 -1.57986 D26 1.15828 0.00170 -0.00650 0.05209 0.04522 1.20349 D27 0.01040 0.00012 0.00007 0.00348 0.00355 0.01395 D28 -3.12969 0.00011 0.00020 0.00366 0.00386 -3.12583 D29 3.13449 -0.00002 -0.00119 0.00263 0.00144 3.13593 D30 -0.00560 -0.00004 -0.00107 0.00282 0.00174 -0.00386 D31 -2.12803 0.00187 -0.01936 0.01510 -0.00415 -2.13218 D32 0.00631 0.00029 -0.02437 0.01453 -0.00972 -0.00341 D33 2.04779 0.00020 -0.02762 0.01320 -0.01429 2.03351 D34 1.41851 0.00125 -0.03142 -0.03367 -0.06522 1.35330 D35 -2.73033 -0.00033 -0.03643 -0.03424 -0.07079 -2.80112 D36 -0.68885 -0.00042 -0.03968 -0.03556 -0.07535 -0.76420 D37 -2.78881 -0.00003 0.01088 -0.06893 -0.05837 -2.84718 D38 0.39911 -0.00064 -0.01082 -0.04364 -0.05471 0.34439 D39 -0.06363 -0.00004 0.02281 -0.02055 0.00252 -0.06111 D40 3.12429 -0.00066 0.00112 0.00473 0.00617 3.13047 D41 1.51418 -0.00145 -0.04574 0.02799 -0.01773 1.49645 D42 -1.67924 -0.00133 -0.04830 0.03661 -0.01169 -1.69093 D43 -0.59068 0.00004 -0.04103 0.02801 -0.01301 -0.60369 D44 2.49908 0.00016 -0.04359 0.03662 -0.00697 2.49211 D45 -2.67120 0.00043 -0.03617 0.03221 -0.00397 -2.67518 D46 0.41855 0.00055 -0.03874 0.04082 0.00207 0.42062 D47 3.08665 0.00040 -0.00136 0.01651 0.01515 3.10180 D48 -0.02980 -0.00014 -0.00286 0.00639 0.00353 -0.02627 D49 -0.00445 0.00021 0.00112 0.00807 0.00920 0.00474 D50 -3.12091 -0.00033 -0.00038 -0.00206 -0.00242 -3.12333 D51 -3.08480 -0.00025 0.00244 -0.01879 -0.01635 -3.10115 D52 0.09891 -0.00068 0.00210 -0.03218 -0.03008 0.06882 D53 0.00647 -0.00026 -0.00001 -0.01071 -0.01070 -0.00424 D54 -3.09301 -0.00069 -0.00035 -0.02410 -0.02443 -3.11744 D55 -0.00183 -0.00002 -0.00160 0.00114 -0.00045 -0.00229 D56 -3.13259 -0.00003 -0.00118 0.00125 0.00008 -3.13251 D57 3.11490 0.00049 -0.00011 0.01112 0.01102 3.12592 D58 -0.01585 0.00048 0.00031 0.01123 0.01155 -0.00431 D59 3.07904 0.00034 0.00776 0.00128 0.00904 3.08808 D60 -0.03784 -0.00019 0.00628 -0.00867 -0.00239 -0.04022 D61 0.00620 -0.00013 0.00094 -0.00796 -0.00701 -0.00082 D62 -3.13823 0.00003 -0.00057 0.00136 0.00079 -3.13744 D63 3.13555 -0.00013 0.00046 -0.00809 -0.00762 3.12793 D64 -0.00888 0.00003 -0.00104 0.00122 0.00018 -0.00869 D65 3.14153 -0.00007 0.00867 -0.00242 0.00624 -3.13542 D66 0.01147 -0.00007 0.00912 -0.00229 0.00682 0.01829 D67 -0.00423 0.00009 0.00016 0.00541 0.00557 0.00134 D68 3.12963 0.00027 -0.00120 0.01187 0.01066 3.14029 D69 3.14017 -0.00007 0.00165 -0.00382 -0.00216 3.13801 D70 -0.00916 0.00012 0.00029 0.00264 0.00293 -0.00623 D71 -0.00217 0.00011 -0.00064 0.00405 0.00340 0.00123 D72 3.09642 0.00053 -0.00024 0.01763 0.01739 3.11381 D73 -3.13599 -0.00008 0.00073 -0.00244 -0.00172 -3.13770 D74 -0.03739 0.00035 0.00113 0.01114 0.01227 -0.02512 D75 3.11829 0.00019 -0.00493 0.01160 0.00667 3.12496 D76 -1.08901 0.00020 -0.00487 0.01052 0.00566 -1.08335 D77 1.04511 0.00005 -0.00559 0.01144 0.00584 1.05095 D78 -1.43853 0.00017 0.02948 -0.03525 -0.00576 -1.44429 D79 0.65451 0.00043 0.02811 -0.02759 0.00054 0.65505 D80 2.77601 0.00028 0.02741 -0.03171 -0.00428 2.77173 D81 1.74945 -0.00058 0.00778 -0.01023 -0.00248 1.74697 D82 -2.44069 -0.00032 0.00641 -0.00258 0.00382 -2.43687 D83 -0.31919 -0.00046 0.00571 -0.00669 -0.00100 -0.32019 D84 -0.00608 -0.00004 -0.00055 -0.00066 -0.00122 -0.00729 D85 3.13990 -0.00004 -0.00011 -0.00084 -0.00095 3.13895 D86 3.13401 -0.00003 -0.00067 -0.00085 -0.00153 3.13248 D87 -0.00320 -0.00002 -0.00023 -0.00103 -0.00126 -0.00446 Item Value Threshold Converged? Maximum Force 0.008804 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.224125 0.001800 NO RMS Displacement 0.049485 0.001200 NO Predicted change in Energy=-4.948298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784564 -0.120088 0.163770 2 6 0 0.466888 -0.127267 1.637605 3 6 0 1.387246 -0.624920 2.563223 4 6 0 1.106390 -0.643316 3.921679 5 6 0 -0.112597 -0.161710 4.393257 6 7 0 -0.405885 -0.167736 5.799218 7 6 0 0.001657 1.011034 6.605075 8 6 0 0.927709 0.706650 7.763773 9 6 0 2.303059 0.638152 7.574363 10 6 0 3.166825 0.403117 8.656145 11 6 0 2.658824 0.238239 9.932696 12 6 0 1.278294 0.309830 10.128889 13 6 0 0.429178 0.540907 9.061296 14 1 0 -0.641692 0.571141 9.207408 15 1 0 0.875811 0.180378 11.125007 16 1 0 3.316044 0.060651 10.772623 17 8 0 4.497639 0.374955 8.307115 18 6 0 5.451871 0.135549 9.332493 19 1 0 6.424240 0.137166 8.845484 20 1 0 5.422649 0.923361 10.089678 21 1 0 5.283809 -0.834935 9.806340 22 8 0 2.833534 0.815914 6.326077 23 1 0 3.796563 0.779904 6.414078 24 1 0 0.485431 1.706079 5.920785 25 1 0 -0.902057 1.477706 6.997126 26 6 0 -1.382178 -0.989273 6.325680 27 8 0 -1.849824 -0.797062 7.438373 28 6 0 -1.807853 -2.184831 5.494257 29 1 0 -2.546486 -1.892959 4.745726 30 1 0 -0.969302 -2.641590 4.968490 31 1 0 -2.264827 -2.905866 6.167421 32 6 0 -1.033547 0.347858 3.481885 33 6 0 -0.746062 0.359498 2.121450 34 1 0 -1.477632 0.758366 1.427930 35 1 0 -1.978728 0.738470 3.840062 36 1 0 1.831702 -1.019306 4.629812 37 1 0 2.340774 -1.006305 2.214064 38 1 0 -0.016161 0.343128 -0.413363 39 1 0 1.706128 0.430723 -0.040131 40 1 0 0.924822 -1.135670 -0.215868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507700 0.000000 3 C 2.524966 1.396955 0.000000 4 C 3.807785 2.427399 1.387308 0.000000 5 C 4.323794 2.816134 2.411041 1.392932 0.000000 6 N 5.760010 4.252340 3.727734 2.457296 1.436238 7 C 6.586562 5.117414 4.575234 3.340347 2.506096 8 C 7.646178 6.199815 5.387947 4.076275 3.632721 9 C 7.602476 6.261189 5.248389 4.051700 4.073648 10 C 8.835686 7.538625 6.430199 5.268356 5.407943 11 C 9.953551 8.587591 7.528020 6.270527 6.206941 12 C 9.986601 8.541155 7.623971 6.282315 5.920675 13 C 8.929120 7.453795 6.670982 5.317580 4.751607 14 H 9.181470 7.682359 7.049280 5.698213 4.898271 15 H 10.965734 9.501192 8.614767 7.253934 6.812520 16 H 10.908200 9.570871 8.460764 7.232812 7.245781 17 O 8.963596 7.809068 6.608070 5.636443 6.071290 18 C 10.291482 9.172264 7.932371 6.983319 7.446323 19 H 10.355882 9.354864 8.088195 7.289206 7.914663 20 H 11.005648 9.853980 8.679239 7.689524 8.016579 21 H 10.664585 9.509561 8.227397 7.219195 7.673063 22 O 6.561129 5.335951 4.280984 3.300531 3.656669 23 H 6.996318 5.892740 4.754726 3.933781 4.500209 24 H 6.047115 4.659092 4.185696 3.146692 2.485883 25 H 7.217506 5.759723 5.414927 4.241576 3.176643 26 C 6.589339 5.112744 4.685995 3.477338 2.455800 27 O 7.766476 6.282093 5.854515 4.596735 3.562914 28 C 6.276773 4.927654 4.607922 3.652682 2.859915 29 H 5.935764 4.675309 4.673916 3.947679 3.007536 30 H 5.702575 4.413531 3.924995 3.065519 2.686009 31 H 7.287192 5.975124 5.615211 4.639783 3.912817 32 C 3.812399 2.424545 2.765949 2.398994 1.392267 33 C 2.530875 1.393663 2.390658 2.770928 2.415377 34 H 2.736296 2.146968 3.377854 3.854954 3.391611 35 H 4.678464 3.403139 3.849536 3.381412 2.144480 36 H 4.674465 3.407602 2.150319 1.081156 2.138161 37 H 2.722293 2.148595 1.084705 2.138087 3.388401 38 H 1.090327 2.158953 3.430267 4.585388 4.834022 39 H 1.092817 2.159136 2.827281 4.148395 4.828423 40 H 1.093254 2.159153 2.863223 4.170693 4.823782 6 7 8 9 10 6 N 0.000000 7 C 1.484922 0.000000 8 C 2.530316 1.514200 0.000000 9 C 3.337509 2.524878 1.390020 0.000000 10 C 4.610006 3.820306 2.429424 1.404132 0.000000 11 C 5.161676 4.327911 2.814320 2.418313 1.383775 12 C 4.670179 3.812972 2.423664 2.771920 2.396712 13 C 3.441025 2.537088 1.399846 2.394130 2.770893 14 H 3.495326 2.716531 2.136695 3.367920 3.851874 15 H 5.488893 4.678025 3.402579 3.854045 3.375446 16 H 6.216082 5.408960 3.895464 3.404191 2.149193 17 O 5.534311 4.849267 3.626243 2.328600 1.376110 18 C 6.847577 6.157119 4.822352 3.641243 2.398015 19 H 7.484871 6.858035 5.630831 4.341759 3.273733 20 H 7.319177 6.444944 5.065697 4.017462 2.722942 21 H 6.991051 6.446458 5.052145 4.004570 2.708753 22 O 3.426219 2.852268 2.389786 1.367926 2.389707 23 H 4.351625 3.806732 3.171335 1.896552 2.359110 24 H 2.078559 1.088750 2.142679 2.679283 4.045958 25 H 2.094910 1.090040 2.128455 3.363157 4.523592 26 C 1.380303 2.448325 3.206220 4.217665 5.297476 27 O 2.273289 2.718747 3.175174 4.395995 5.300016 28 C 2.475316 3.836900 4.581994 5.403302 6.437580 29 H 2.944217 4.287586 5.285509 6.158392 7.294194 30 H 2.669738 4.118596 4.756361 5.315602 6.322704 31 H 3.329954 4.546493 5.078474 5.950221 6.829785 32 C 2.455572 3.356452 4.723328 5.288250 6.664769 33 C 3.730909 4.592002 5.895578 6.253723 7.616747 34 H 4.595049 5.390267 6.777260 7.217113 8.599086 35 H 2.670832 3.411967 4.883022 5.682321 7.055766 36 H 2.664485 3.372389 3.690236 3.411704 4.474058 37 H 4.593546 5.368622 5.977478 5.607002 6.645994 38 H 6.245722 7.050170 8.239454 8.322836 9.612023 39 H 6.238329 6.884819 7.847483 7.640672 8.818140 40 H 6.236100 7.210120 8.189556 8.107631 9.279388 11 12 13 14 15 11 C 0.000000 12 C 1.396238 0.000000 13 C 2.412938 1.383528 0.000000 14 H 3.395626 2.145637 1.081215 0.000000 15 H 2.145714 1.082128 2.142047 2.476429 0.000000 16 H 1.081181 2.151490 3.390175 4.286511 2.468450 17 O 2.458139 3.699633 4.141099 5.221278 4.593039 18 C 2.858653 4.252454 5.046317 6.110393 4.914818 19 H 3.920536 5.306383 6.012516 7.088492 5.998595 20 H 2.851800 4.189706 5.112592 6.138298 4.722040 21 H 2.838699 4.178358 5.100537 6.119423 4.711707 22 O 3.656765 4.139598 3.652120 4.520971 5.221715 23 H 3.737449 4.512479 4.290008 5.248274 5.575219 24 H 4.793081 4.504029 3.350164 3.655186 5.437286 25 H 4.778465 3.990715 2.628798 2.403122 4.677956 26 C 5.554012 4.819769 3.620229 3.359698 5.431403 27 O 5.255607 4.271910 3.101273 2.541860 4.687830 28 C 6.747016 6.101431 5.015748 4.768942 6.670953 29 H 7.651269 6.961297 5.779483 5.441198 7.530343 30 H 6.789702 6.355492 5.369831 5.328920 7.019305 31 H 6.950182 6.211894 5.245228 4.895474 6.630699 32 C 7.433612 7.037664 5.771192 5.743259 7.879785 33 C 8.521944 8.259514 7.040992 7.089887 9.150224 34 H 9.471634 9.137998 7.870927 7.826502 9.995302 35 H 7.673156 7.095158 5.753115 5.533902 7.844124 36 H 5.512361 5.684427 4.902998 5.440734 6.673869 37 H 7.824789 8.093549 7.275483 7.764683 9.108196 38 H 10.686791 10.621478 9.487181 9.643782 11.573940 39 H 10.020077 10.178733 9.191230 9.541957 11.198767 40 H 10.386902 10.451239 9.440463 9.703881 11.417085 16 17 18 19 20 16 H 0.000000 17 O 2.752033 0.000000 18 C 2.577080 1.421012 0.000000 19 H 3.657950 2.014491 1.087511 0.000000 20 H 2.376651 2.081808 1.093084 1.780254 0.000000 21 H 2.368096 2.080762 1.092984 1.780114 1.786382 22 O 4.535969 2.624538 4.044394 4.438613 4.569438 23 H 4.443551 2.058903 3.416488 3.637243 4.021788 24 H 5.853216 4.854305 6.226704 6.803293 6.509105 25 H 5.835650 5.664702 6.901285 7.673858 7.062088 26 C 6.553697 6.352909 7.550522 8.280002 8.008216 27 O 6.207987 6.512958 7.600803 8.444695 7.929574 28 C 7.691402 7.363688 8.533453 9.186390 9.113667 29 H 8.631879 8.212589 9.440709 10.069923 9.999830 30 H 7.704171 7.080494 8.245512 8.798694 8.932663 31 H 7.820117 7.814923 8.877799 9.588115 9.441630 32 C 8.494486 7.340136 8.737010 9.188643 9.256166 33 C 9.562051 8.109198 9.511240 9.832360 10.092750 34 H 10.525656 9.119981 10.530339 10.855671 11.075514 35 H 8.749541 7.875915 9.259812 9.799270 9.688771 36 H 6.411217 4.751183 6.046033 6.340404 6.817550 37 H 8.679775 6.609479 7.852056 7.871337 8.674495 38 H 11.675174 9.819478 11.176949 11.280401 11.841926 39 H 10.938210 8.801826 10.097712 10.064835 10.801308 40 H 11.309114 9.364200 10.643372 10.675758 11.431288 21 22 23 24 25 21 H 0.000000 22 O 4.565236 0.000000 23 H 4.040674 0.967712 0.000000 24 H 6.676730 2.543667 3.473432 0.000000 25 H 7.176694 3.852650 4.785802 1.770816 0.000000 26 C 7.521582 4.585949 5.473313 3.304063 2.601411 27 O 7.516477 5.076686 5.951276 3.744624 2.503504 28 C 8.408802 5.589174 6.406653 4.536548 4.061189 29 H 9.383110 6.227368 7.082504 4.850398 4.374280 30 H 8.109882 5.315913 6.042334 4.682451 4.592220 31 H 8.632056 6.314277 7.098322 5.375387 4.664895 32 C 9.017024 4.823154 5.666955 3.178096 3.694694 33 C 9.840912 5.540823 6.264091 4.214832 5.004692 34 H 10.883632 6.525436 7.258049 4.993749 5.644881 35 H 9.529771 5.417023 6.323074 3.367159 3.416540 36 H 6.224747 2.692399 3.206468 3.302542 4.394620 37 H 8.144537 4.524594 4.790614 4.953697 6.289988 38 H 11.572374 7.332417 7.832087 6.498513 7.549002 39 H 10.552472 6.476729 6.793280 6.216844 7.577716 40 H 10.933245 7.088646 7.474791 6.776955 7.886349 26 27 28 29 30 26 C 0.000000 27 O 1.222179 0.000000 28 C 1.517176 2.388985 0.000000 29 H 2.160675 2.989427 1.091359 0.000000 30 H 2.177747 3.205920 1.090059 1.759995 0.000000 31 H 2.115996 2.496918 1.087136 1.768198 1.784842 32 C 3.161746 4.198922 3.326215 2.984551 3.339300 33 C 4.460872 5.552080 4.356241 3.898964 4.142705 34 H 5.201088 6.219591 5.030554 4.379469 4.934944 35 H 3.085331 3.914374 3.363220 2.840247 3.703661 36 H 3.633992 4.635843 3.918173 4.466009 3.254556 37 H 5.546716 6.700620 5.418459 5.575014 4.606259 38 H 7.003999 8.143225 6.670885 6.165942 6.227469 39 H 7.216479 8.371396 7.058232 6.810922 6.456262 40 H 6.937978 8.148664 6.416680 6.102531 5.721283 31 32 33 34 35 31 H 0.000000 32 C 4.394869 0.000000 33 C 5.416561 1.390527 0.000000 34 H 6.042271 2.141135 1.084094 0.000000 35 H 4.333548 1.083622 2.148654 2.463711 0.000000 36 H 4.764966 3.375874 3.851993 4.935976 4.269996 37 H 6.359947 3.850606 3.376767 4.279287 4.934188 38 H 7.675883 4.025923 2.637859 2.387191 4.701020 39 H 8.089191 4.462878 3.269670 3.521205 5.359922 40 H 7.352131 4.439531 3.238894 3.472928 5.328562 36 37 38 39 40 36 H 0.000000 37 H 2.468838 0.000000 38 H 5.541159 3.778821 0.000000 39 H 4.891494 2.747584 1.764442 0.000000 40 H 4.931185 2.815355 1.763887 1.759236 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.385115 2.372545 -0.012066 2 6 0 4.197881 1.443687 -0.041371 3 6 0 3.014791 1.777160 0.622389 4 6 0 1.916409 0.929810 0.609072 5 6 0 1.973736 -0.283388 -0.072929 6 7 0 0.836911 -1.160701 -0.099979 7 6 0 -0.166945 -0.973768 -1.178090 8 6 0 -1.579075 -0.708063 -0.700502 9 6 0 -1.993802 0.582746 -0.393958 10 6 0 -3.316204 0.837574 0.003410 11 6 0 -4.230382 -0.197333 0.093301 12 6 0 -3.819798 -1.495234 -0.217109 13 6 0 -2.516090 -1.743911 -0.607819 14 1 0 -2.189900 -2.751873 -0.823780 15 1 0 -4.530466 -2.308298 -0.147252 16 1 0 -5.251796 -0.010630 0.394646 17 8 0 -3.571939 2.165081 0.260321 18 6 0 -4.882144 2.524107 0.677140 19 1 0 -4.862505 3.599184 0.839947 20 1 0 -5.619891 2.286039 -0.093499 21 1 0 -5.149612 2.019731 1.609170 22 8 0 -1.115824 1.627123 -0.492210 23 1 0 -1.605534 2.436012 -0.286421 24 1 0 0.178400 -0.139386 -1.786302 25 1 0 -0.172308 -1.875119 -1.791053 26 6 0 0.856256 -2.381344 0.544141 27 8 0 0.040296 -3.254296 0.287456 28 6 0 1.892368 -2.575680 1.635255 29 1 0 2.856497 -2.857182 1.208317 30 1 0 2.045008 -1.671890 2.225250 31 1 0 1.547810 -3.385400 2.273611 32 6 0 3.143223 -0.621819 -0.748334 33 6 0 4.241134 0.231242 -0.727229 34 1 0 5.143302 -0.051847 -1.257523 35 1 0 3.192867 -1.556617 -1.294159 36 1 0 1.001768 1.204429 1.115940 37 1 0 2.952638 2.716800 1.160717 38 1 0 6.206707 1.986953 -0.616316 39 1 0 5.123457 3.362042 -0.395056 40 1 0 5.756096 2.508710 1.007265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5053271 0.1825324 0.1439587 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1640.4185260389 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.05D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.34D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.002381 0.000369 0.002393 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.962605164 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0041 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 -0.000118622 0.000033536 0.000029296 2 6 0.000070073 0.000010752 -0.000564330 3 6 0.000493390 -0.000242134 -0.000163115 4 6 0.000029600 -0.000187461 0.000473153 5 6 0.000714122 -0.000017205 0.000243501 6 7 -0.003352506 0.000777000 0.000510859 7 6 0.000205168 -0.001065669 -0.000169220 8 6 -0.000852276 0.000023821 0.000452788 9 6 0.000743960 0.000289168 -0.000038038 10 6 0.000188366 0.000394957 -0.001021921 11 6 -0.000404488 -0.000034703 0.000974845 12 6 0.000510601 -0.000051280 0.000285750 13 6 -0.000208645 -0.000196297 -0.000639328 14 1 -0.000052444 0.000135205 0.000140556 15 1 -0.000214390 -0.000115246 0.000414379 16 1 0.000123231 -0.000137752 0.000079845 17 8 0.000340999 -0.000346764 0.000342256 18 6 0.000191015 0.000136591 -0.000542383 19 1 0.000285606 0.000043067 -0.000108482 20 1 -0.000125499 0.000244350 0.000302258 21 1 -0.000073430 -0.000323979 0.000214283 22 8 -0.000235702 -0.000141332 -0.000485983 23 1 0.000169897 0.000064997 -0.000192517 24 1 -0.000193147 -0.000367639 -0.000118189 25 1 -0.000657764 0.000597355 0.000308841 26 6 0.003674711 -0.001548643 0.000793586 27 8 -0.000403434 0.001639511 -0.001005868 28 6 -0.000025914 0.000133693 -0.000542954 29 1 -0.000397166 0.000252152 -0.000317687 30 1 -0.000064118 -0.000003425 -0.000128634 31 1 -0.000271013 -0.000253225 0.000347686 32 6 -0.000216845 0.000216717 0.000487509 33 6 -0.000154206 0.000150038 -0.000353333 34 1 -0.000184921 0.000105815 -0.000220683 35 1 -0.000248490 0.000015669 0.000146791 36 1 0.000438210 -0.000191330 0.000279576 37 1 0.000233226 -0.000051134 -0.000009331 38 1 -0.000247541 0.000130150 -0.000155008 39 1 0.000247549 0.000119154 -0.000016458 40 1 0.000042840 -0.000238480 -0.000034299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674711 RMS 0.000612665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234240 RMS 0.000415140 Search for a local minimum. Step number 8 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -4.48D-04 DEPred=-4.95D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.4000D+00 5.5229D-01 Trust test= 9.05D-01 RLast= 1.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00485 0.00626 0.00836 0.01238 Eigenvalues --- 0.01499 0.01624 0.01862 0.01908 0.01959 Eigenvalues --- 0.01977 0.02183 0.02422 0.02622 0.02662 Eigenvalues --- 0.02742 0.02767 0.02823 0.02833 0.02837 Eigenvalues --- 0.02838 0.02846 0.02848 0.02850 0.02853 Eigenvalues --- 0.02857 0.02878 0.02898 0.04189 0.06413 Eigenvalues --- 0.06958 0.07071 0.07123 0.07237 0.07425 Eigenvalues --- 0.10103 0.10334 0.10687 0.13476 0.15736 Eigenvalues --- 0.15793 0.15964 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16038 0.16102 Eigenvalues --- 0.16432 0.21635 0.21987 0.22146 0.22871 Eigenvalues --- 0.23078 0.23819 0.24076 0.24354 0.24914 Eigenvalues --- 0.24931 0.24978 0.24997 0.25037 0.25195 Eigenvalues --- 0.25501 0.28693 0.30222 0.31042 0.31320 Eigenvalues --- 0.31985 0.32012 0.32032 0.32069 0.32150 Eigenvalues --- 0.32187 0.32203 0.32221 0.32315 0.32376 Eigenvalues --- 0.32843 0.33216 0.33235 0.33319 0.33333 Eigenvalues --- 0.33352 0.33477 0.34900 0.35843 0.39521 Eigenvalues --- 0.43175 0.44024 0.49653 0.49892 0.50210 Eigenvalues --- 0.50297 0.50622 0.50959 0.52161 0.53292 Eigenvalues --- 0.54509 0.55062 0.56141 0.56248 0.56413 Eigenvalues --- 0.56690 0.56834 0.57207 1.00253 RFO step: Lambda=-3.57236563D-04 EMin= 1.94977533D-03 Quartic linear search produced a step of -0.05511. Iteration 1 RMS(Cart)= 0.14176561 RMS(Int)= 0.00280279 Iteration 2 RMS(Cart)= 0.00614436 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00016 0.00001 0.00025 0.00025 2.84939 R2 2.06042 0.00032 0.00015 -0.00018 -0.00003 2.06039 R3 2.06513 0.00027 0.00017 -0.00044 -0.00027 2.06486 R4 2.06595 0.00024 0.00017 -0.00047 -0.00031 2.06564 R5 2.63986 0.00085 0.00007 0.00039 0.00045 2.64032 R6 2.63364 0.00065 -0.00001 0.00072 0.00070 2.63434 R7 2.62163 0.00074 -0.00007 0.00104 0.00098 2.62261 R8 2.04979 0.00023 0.00016 -0.00050 -0.00033 2.04946 R9 2.63226 0.00066 0.00005 0.00001 0.00006 2.63232 R10 2.04309 0.00054 0.00013 -0.00014 -0.00000 2.04309 R11 2.71410 0.00008 -0.00007 0.00160 0.00154 2.71563 R12 2.63100 0.00033 0.00007 -0.00012 -0.00005 2.63096 R13 2.80610 -0.00064 0.00011 0.00113 0.00125 2.80734 R14 2.60839 -0.00223 -0.00015 -0.00152 -0.00166 2.60673 R15 2.86142 0.00038 -0.00008 0.00247 0.00240 2.86382 R16 2.05744 -0.00025 0.00012 -0.00198 -0.00186 2.05558 R17 2.05988 0.00091 0.00016 -0.00041 -0.00025 2.05963 R18 2.62676 0.00096 -0.00015 0.00218 0.00203 2.62879 R19 2.64533 0.00007 0.00018 0.00036 0.00054 2.64586 R20 2.65342 0.00037 0.00026 -0.00058 -0.00031 2.65311 R21 2.58500 0.00058 -0.00012 0.00068 0.00056 2.58556 R22 2.61496 0.00123 -0.00010 0.00153 0.00143 2.61639 R23 2.60047 0.00055 0.00012 0.00018 0.00030 2.60077 R24 2.63851 0.00028 0.00017 -0.00021 -0.00004 2.63847 R25 2.04314 0.00016 0.00014 -0.00049 -0.00036 2.04278 R26 2.61449 0.00089 -0.00027 0.00237 0.00210 2.61659 R27 2.04493 0.00048 0.00019 -0.00007 0.00012 2.04505 R28 2.04320 0.00007 0.00015 -0.00107 -0.00091 2.04229 R29 2.68532 0.00007 0.00018 -0.00064 -0.00047 2.68486 R30 2.05510 0.00030 0.00011 0.00002 0.00013 2.05523 R31 2.06563 0.00039 0.00018 -0.00027 -0.00009 2.06554 R32 2.06544 0.00039 0.00016 -0.00011 0.00005 2.06549 R33 1.82871 0.00015 0.00006 -0.00019 -0.00013 1.82858 R34 2.30958 -0.00050 0.00006 -0.00025 -0.00019 2.30940 R35 2.86705 0.00046 0.00011 -0.00041 -0.00030 2.86675 R36 2.06237 0.00055 0.00021 0.00012 0.00033 2.06270 R37 2.05991 0.00001 0.00017 -0.00133 -0.00116 2.05875 R38 2.05439 0.00050 0.00013 0.00053 0.00066 2.05505 R39 2.62772 0.00079 0.00001 0.00064 0.00065 2.62836 R40 2.04775 0.00027 0.00014 -0.00027 -0.00013 2.04762 R41 2.04864 0.00031 0.00016 -0.00034 -0.00018 2.04846 A1 1.94413 0.00000 0.00007 -0.00025 -0.00018 1.94395 A2 1.94172 -0.00003 0.00002 -0.00033 -0.00031 1.94141 A3 1.94128 -0.00007 -0.00003 -0.00010 -0.00013 1.94114 A4 1.88222 0.00004 -0.00001 0.00027 0.00026 1.88248 A5 1.88080 0.00004 -0.00000 0.00018 0.00018 1.88099 A6 1.87050 0.00002 -0.00005 0.00027 0.00022 1.87072 A7 2.10667 0.00013 0.00008 -0.00012 -0.00004 2.10663 A8 2.11893 -0.00014 -0.00005 -0.00011 -0.00016 2.11877 A9 2.05758 0.00001 -0.00002 0.00023 0.00020 2.05779 A10 2.11784 -0.00007 0.00011 -0.00099 -0.00088 2.11696 A11 2.08418 0.00010 -0.00008 0.00073 0.00065 2.08483 A12 2.08117 -0.00003 -0.00003 0.00026 0.00023 2.08140 A13 2.09913 -0.00010 -0.00009 0.00080 0.00071 2.09984 A14 2.10616 -0.00006 0.00026 -0.00320 -0.00294 2.10322 A15 2.07783 0.00016 -0.00017 0.00240 0.00223 2.08006 A16 2.10443 -0.00024 0.00017 -0.00034 -0.00017 2.10426 A17 2.07579 0.00023 0.00001 0.00000 0.00001 2.07580 A18 2.10279 0.00000 -0.00018 0.00038 0.00020 2.10299 A19 2.06221 -0.00048 0.00064 0.00128 0.00194 2.06415 A20 2.11800 0.00077 0.00007 0.00118 0.00125 2.11925 A21 2.04835 -0.00018 -0.00194 0.00312 0.00118 2.04953 A22 2.00816 0.00002 -0.00037 -0.00135 -0.00173 2.00644 A23 1.86255 -0.00040 0.00023 -0.00028 -0.00006 1.86249 A24 1.88337 0.00025 -0.00038 -0.00294 -0.00332 1.88005 A25 1.91509 -0.00029 0.00030 -0.00040 -0.00010 1.91499 A26 1.89428 0.00045 -0.00003 0.00247 0.00244 1.89673 A27 1.89772 -0.00003 0.00028 0.00267 0.00294 1.90066 A28 2.10686 -0.00146 0.00035 -0.00530 -0.00496 2.10191 A29 2.11214 0.00133 -0.00024 0.00457 0.00433 2.11646 A30 2.06331 0.00013 -0.00012 0.00093 0.00081 2.06413 A31 2.10823 0.00006 -0.00005 0.00067 0.00063 2.10886 A32 2.09630 -0.00062 0.00007 -0.00191 -0.00184 2.09446 A33 2.07858 0.00056 -0.00004 0.00129 0.00125 2.07983 A34 2.09999 -0.00024 0.00006 -0.00110 -0.00104 2.09895 A35 1.98551 0.00032 -0.00001 0.00063 0.00062 1.98613 A36 2.19762 -0.00008 -0.00005 0.00050 0.00044 2.19806 A37 2.07888 0.00006 -0.00001 0.00041 0.00040 2.07928 A38 2.10956 -0.00007 0.00002 -0.00020 -0.00017 2.10939 A39 2.09474 0.00001 -0.00002 -0.00022 -0.00024 2.09450 A40 2.10246 0.00006 -0.00012 0.00137 0.00125 2.10370 A41 2.08399 0.00001 0.00012 -0.00113 -0.00101 2.08299 A42 2.09673 -0.00006 0.00000 -0.00024 -0.00024 2.09650 A43 2.11349 -0.00006 0.00023 -0.00230 -0.00207 2.11142 A44 2.06539 0.00014 -0.00009 -0.00027 -0.00036 2.06503 A45 2.10395 -0.00008 -0.00017 0.00270 0.00253 2.10648 A46 2.05991 0.00063 0.00004 0.00161 0.00165 2.06155 A47 1.85150 0.00009 -0.00015 0.00148 0.00133 1.85282 A48 1.93957 -0.00012 -0.00014 -0.00009 -0.00023 1.93933 A49 1.93817 0.00002 -0.00006 0.00048 0.00042 1.93859 A50 1.91032 0.00004 0.00019 -0.00034 -0.00015 1.91017 A51 1.91023 0.00004 0.00007 -0.00040 -0.00034 1.90989 A52 1.91296 -0.00006 0.00011 -0.00107 -0.00097 1.91199 A53 1.87350 0.00039 0.00000 0.00293 0.00293 1.87643 A54 2.12266 -0.00158 -0.00054 -0.00165 -0.00223 2.12043 A55 2.04705 0.00091 0.00040 0.00193 0.00228 2.04932 A56 2.11238 0.00072 0.00015 0.00047 0.00058 2.11295 A57 1.93372 -0.00023 -0.00027 -0.00428 -0.00455 1.92916 A58 1.95917 0.00022 -0.00018 0.00626 0.00607 1.96524 A59 1.87680 -0.00009 0.00042 -0.00210 -0.00169 1.87511 A60 1.87747 -0.00001 -0.00003 0.00072 0.00070 1.87817 A61 1.89398 0.00004 -0.00002 -0.00154 -0.00157 1.89240 A62 1.92209 0.00006 0.00008 0.00073 0.00081 1.92289 A63 2.10219 -0.00008 0.00004 -0.00029 -0.00024 2.10195 A64 2.08579 -0.00003 -0.00003 0.00006 0.00003 2.08582 A65 2.09520 0.00011 -0.00001 0.00023 0.00021 2.09541 A66 2.11376 0.00001 -0.00004 0.00024 0.00020 2.11396 A67 2.08717 -0.00004 -0.00001 -0.00006 -0.00007 2.08710 A68 2.08225 0.00003 0.00006 -0.00018 -0.00013 2.08212 D1 -3.09398 -0.00001 0.00001 0.00003 0.00004 -3.09394 D2 0.04691 -0.00001 -0.00001 0.00053 0.00052 0.04744 D3 -0.99330 0.00002 0.00006 -0.00002 0.00004 -0.99326 D4 2.14759 0.00002 0.00004 0.00048 0.00053 2.14812 D5 1.09062 -0.00002 -0.00001 0.00003 0.00002 1.09064 D6 -2.05167 -0.00001 -0.00003 0.00053 0.00051 -2.05116 D7 -3.13658 0.00001 -0.00007 0.00003 -0.00004 -3.13662 D8 0.00354 0.00003 0.00003 0.00063 0.00067 0.00420 D9 0.00569 0.00001 -0.00006 -0.00046 -0.00051 0.00517 D10 -3.13738 0.00003 0.00005 0.00015 0.00019 -3.13718 D11 3.13970 -0.00001 0.00008 -0.00146 -0.00138 3.13832 D12 -0.00656 0.00000 0.00009 -0.00003 0.00006 -0.00649 D13 -0.00258 -0.00001 0.00006 -0.00097 -0.00091 -0.00348 D14 3.13435 0.00001 0.00008 0.00046 0.00054 3.13489 D15 0.00105 -0.00001 -0.00007 0.00120 0.00113 0.00218 D16 -3.12787 0.00002 0.00034 0.00089 0.00123 -3.12664 D17 -3.13907 -0.00003 -0.00018 0.00060 0.00042 -3.13865 D18 0.01520 -0.00000 0.00024 0.00028 0.00052 0.01572 D19 -3.13282 0.00003 0.00008 -0.00286 -0.00277 -3.13559 D20 -0.01087 0.00000 0.00020 -0.00052 -0.00032 -0.01119 D21 -0.00370 0.00000 -0.00032 -0.00258 -0.00290 -0.00660 D22 3.11826 -0.00002 -0.00021 -0.00025 -0.00045 3.11780 D23 1.54179 -0.00011 0.00160 0.02701 0.02859 1.57038 D24 -1.95804 0.00020 -0.00237 0.04530 0.04295 -1.91509 D25 -1.57986 -0.00009 0.00149 0.02464 0.02610 -1.55376 D26 1.20349 0.00022 -0.00249 0.04293 0.04046 1.24395 D27 0.01395 -0.00000 -0.00020 -0.00089 -0.00109 0.01287 D28 -3.12583 -0.00003 -0.00021 -0.00134 -0.00155 -3.12739 D29 3.13593 -0.00003 -0.00008 0.00144 0.00136 3.13728 D30 -0.00386 -0.00006 -0.00010 0.00099 0.00089 -0.00297 D31 -2.13218 0.00121 0.00023 0.08382 0.08405 -2.04813 D32 -0.00341 0.00056 0.00054 0.08223 0.08276 0.07935 D33 2.03351 0.00044 0.00079 0.08372 0.08450 2.11801 D34 1.35330 0.00071 0.00359 0.06665 0.07025 1.42355 D35 -2.80112 0.00005 0.00390 0.06506 0.06897 -2.73215 D36 -0.76420 -0.00006 0.00415 0.06655 0.07071 -0.69349 D37 -2.84718 0.00061 0.00322 -0.01805 -0.01482 -2.86200 D38 0.34439 -0.00059 0.00302 -0.03495 -0.03191 0.31248 D39 -0.06111 0.00086 -0.00014 -0.00026 -0.00042 -0.06153 D40 3.13047 -0.00034 -0.00034 -0.01716 -0.01751 3.11295 D41 1.49645 -0.00044 0.00098 0.07400 0.07498 1.57144 D42 -1.69093 -0.00044 0.00064 0.07948 0.08012 -1.61081 D43 -0.60369 0.00029 0.00072 0.07560 0.07632 -0.52737 D44 2.49211 0.00029 0.00038 0.08107 0.08146 2.57357 D45 -2.67518 0.00022 0.00022 0.07114 0.07136 -2.60382 D46 0.42062 0.00023 -0.00011 0.07662 0.07650 0.49712 D47 3.10180 0.00002 -0.00083 0.00647 0.00563 3.10743 D48 -0.02627 -0.00008 -0.00019 0.00142 0.00122 -0.02505 D49 0.00474 -0.00002 -0.00051 0.00105 0.00054 0.00529 D50 -3.12333 -0.00012 0.00013 -0.00400 -0.00386 -3.12719 D51 -3.10115 0.00003 0.00090 -0.00948 -0.00859 -3.10974 D52 0.06882 -0.00003 0.00166 -0.01483 -0.01318 0.05564 D53 -0.00424 -0.00001 0.00059 -0.00430 -0.00371 -0.00795 D54 -3.11744 -0.00006 0.00135 -0.00966 -0.00830 -3.12575 D55 -0.00229 0.00003 0.00002 0.00295 0.00297 0.00069 D56 -3.13251 -0.00002 -0.00000 0.00038 0.00037 -3.13214 D57 3.12592 0.00012 -0.00061 0.00793 0.00732 3.13324 D58 -0.00431 0.00007 -0.00064 0.00535 0.00472 0.00041 D59 3.08808 0.00001 -0.00050 -0.00994 -0.01044 3.07764 D60 -0.04022 -0.00008 0.00013 -0.01490 -0.01476 -0.05499 D61 -0.00082 -0.00001 0.00039 -0.00369 -0.00330 -0.00412 D62 -3.13744 -0.00008 -0.00004 -0.00153 -0.00157 -3.13901 D63 3.12793 0.00005 0.00042 -0.00078 -0.00036 3.12756 D64 -0.00869 -0.00002 -0.00001 0.00138 0.00136 -0.00733 D65 -3.13542 -0.00009 -0.00034 -0.01902 -0.01937 3.12840 D66 0.01829 -0.00015 -0.00038 -0.02175 -0.02213 -0.00383 D67 0.00134 -0.00002 -0.00031 0.00046 0.00015 0.00150 D68 3.14029 -0.00003 -0.00059 0.00444 0.00385 -3.13904 D69 3.13801 0.00005 0.00012 -0.00168 -0.00156 3.13645 D70 -0.00623 0.00004 -0.00016 0.00230 0.00214 -0.00409 D71 0.00123 0.00003 -0.00019 0.00360 0.00341 0.00464 D72 3.11381 0.00009 -0.00096 0.00903 0.00807 3.12188 D73 -3.13770 0.00004 0.00009 -0.00041 -0.00031 -3.13802 D74 -0.02512 0.00010 -0.00068 0.00502 0.00434 -0.02078 D75 3.12496 0.00010 -0.00037 0.01557 0.01520 3.14016 D76 -1.08335 0.00014 -0.00031 0.01600 0.01569 -1.06766 D77 1.05095 -0.00001 -0.00032 0.01490 0.01458 1.06553 D78 -1.44429 0.00051 0.00032 -0.02894 -0.02861 -1.47291 D79 0.65505 0.00048 -0.00003 -0.02676 -0.02678 0.62827 D80 2.77173 0.00063 0.00024 -0.02339 -0.02315 2.74858 D81 1.74697 -0.00062 0.00014 -0.04568 -0.04554 1.70143 D82 -2.43687 -0.00064 -0.00021 -0.04349 -0.04371 -2.48058 D83 -0.32019 -0.00049 0.00005 -0.04012 -0.04008 -0.36027 D84 -0.00729 0.00000 0.00007 0.00165 0.00172 -0.00557 D85 3.13895 -0.00001 0.00005 0.00023 0.00028 3.13923 D86 3.13248 0.00003 0.00008 0.00211 0.00219 3.13467 D87 -0.00446 0.00002 0.00007 0.00068 0.00075 -0.00371 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.553418 0.001800 NO RMS Displacement 0.143101 0.001200 NO Predicted change in Energy=-1.938260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911217 -0.186282 0.236807 2 6 0 0.542044 -0.171681 1.698676 3 6 0 1.391030 -0.735430 2.654481 4 6 0 1.060759 -0.733991 4.002433 5 6 0 -0.136803 -0.167008 4.432237 6 7 0 -0.480842 -0.155971 5.827455 7 6 0 -0.051898 1.005296 6.648683 8 6 0 0.908868 0.673599 7.772760 9 6 0 2.282755 0.700445 7.556299 10 6 0 3.181190 0.434518 8.601869 11 6 0 2.708959 0.139503 9.869502 12 6 0 1.330955 0.115375 10.092975 13 6 0 0.446273 0.380931 9.061449 14 1 0 -0.621078 0.345164 9.227170 15 1 0 0.958127 -0.112478 11.083037 16 1 0 3.392046 -0.064446 10.682115 17 8 0 4.504127 0.511553 8.230365 18 6 0 5.493124 0.274774 9.222531 19 1 0 6.453746 0.382196 8.724039 20 1 0 5.420242 1.004356 10.033164 21 1 0 5.406309 -0.735416 9.630763 22 8 0 2.774063 0.999148 6.314759 23 1 0 3.739050 1.024371 6.381829 24 1 0 0.411199 1.715981 5.967726 25 1 0 -0.946532 1.457667 7.076340 26 6 0 -1.499028 -0.943479 6.323372 27 8 0 -1.987256 -0.737039 7.424505 28 6 0 -1.962791 -2.106686 5.467092 29 1 0 -2.697815 -1.772305 4.732672 30 1 0 -1.145012 -2.578683 4.923636 31 1 0 -2.439734 -2.827408 6.127174 32 6 0 -0.986174 0.407653 3.490606 33 6 0 -0.649533 0.400794 2.141109 34 1 0 -1.325505 0.851513 1.423493 35 1 0 -1.913865 0.863109 3.816244 36 1 0 1.733579 -1.161521 4.732793 37 1 0 2.326521 -1.183986 2.338482 38 1 0 0.166810 0.334140 -0.366350 39 1 0 1.876688 0.296602 0.067601 40 1 0 0.991004 -1.208935 -0.140904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.525259 1.397195 0.000000 4 C 3.808187 2.427458 1.387824 0.000000 5 C 4.324390 2.816596 2.412010 1.392966 0.000000 6 N 5.761431 4.253629 3.729268 2.457915 1.437051 7 C 6.592391 5.122560 4.589752 3.356452 2.508813 8 C 7.584853 6.143578 5.330537 4.027375 3.599881 9 C 7.499492 6.172717 5.185049 4.022543 4.045553 10 C 8.689789 7.415298 6.320196 5.197735 5.362531 11 C 9.804430 8.459005 7.386405 6.156465 6.144605 12 C 9.869713 8.436175 7.487234 6.155415 5.854742 13 C 8.855067 7.384103 6.571763 5.216732 4.697852 14 H 9.135480 7.635326 6.958197 5.593838 4.846465 15 H 10.846583 9.393768 8.462626 7.108570 6.740548 16 H 10.736565 9.425296 8.300434 7.106430 7.178041 17 O 8.791641 7.669933 6.506676 5.593173 6.035267 18 C 10.097014 9.017811 7.809416 6.921915 7.405280 19 H 10.152631 9.198410 7.982464 7.254223 7.883941 20 H 10.849771 9.728493 8.585241 7.641771 7.976417 21 H 10.428510 9.321850 8.049284 7.110690 7.620620 22 O 6.466602 5.259370 4.280091 3.359470 3.657451 23 H 6.871945 5.795111 4.743756 3.990815 4.499170 24 H 6.059047 4.669601 4.236399 3.207283 2.490718 25 H 7.275508 5.812909 5.461384 4.275686 3.207260 26 C 6.590061 5.113655 4.675092 3.461670 2.456615 27 O 7.769652 6.285071 5.845165 4.582683 3.564096 28 C 6.269271 4.921321 4.586855 3.629238 2.857885 29 H 5.979413 4.718455 4.702408 3.967143 3.037437 30 H 5.649604 4.363506 3.870162 3.019425 2.659724 31 H 7.273297 5.962842 5.577699 4.598953 3.905641 32 C 3.813144 2.425303 2.767101 2.399011 1.392242 33 C 2.531199 1.394034 2.391329 2.770805 2.415483 34 H 2.736451 2.147182 3.378355 3.854738 3.391599 35 H 4.679175 3.403877 3.850630 3.381387 2.144420 36 H 4.673463 3.406670 2.149017 1.081154 2.139560 37 H 2.723149 2.149063 1.084528 2.138547 3.389103 38 H 1.090311 2.158932 3.430468 4.585445 4.834228 39 H 1.092676 2.158927 2.827172 4.148585 4.828988 40 H 1.093092 2.159054 2.863285 4.171052 4.824021 6 7 8 9 10 6 N 0.000000 7 C 1.485581 0.000000 8 C 2.530552 1.515468 0.000000 9 C 3.370433 2.523352 1.391093 0.000000 10 C 4.632119 3.820154 2.430643 1.403965 0.000000 11 C 5.157546 4.329620 2.814590 2.418102 1.384533 12 C 4.642295 3.816725 2.423462 2.771814 2.397628 13 C 3.406835 2.541543 1.400131 2.395878 2.773780 14 H 3.439312 2.721825 2.136331 3.369017 3.854378 15 H 5.449190 4.683275 3.402687 3.854006 3.376005 16 H 6.210907 5.410515 3.895540 3.403867 2.149616 17 O 5.574001 4.847976 3.627885 2.329064 1.376268 18 C 6.884792 6.156755 4.824552 3.641977 2.399121 19 H 7.534477 6.857023 5.633429 4.343048 3.275254 20 H 7.338743 6.434208 5.056810 4.008871 2.717844 21 H 7.032742 6.458707 5.066011 4.015182 2.716344 22 O 3.488004 2.845628 2.389707 1.368221 2.390696 23 H 4.416789 3.800377 3.172957 1.898711 2.363834 24 H 2.078369 1.087766 2.142985 2.656614 4.031588 25 H 2.092943 1.089908 2.131261 3.351423 4.517982 26 C 1.379423 2.449028 3.242473 4.304008 5.384688 27 O 2.271012 2.717212 3.240172 4.507408 5.428772 28 C 2.476150 3.838242 4.614381 5.501766 6.537972 29 H 2.953989 4.288011 5.313449 6.236461 7.375869 30 H 2.669746 4.124996 4.786780 5.425236 6.428437 31 H 3.326209 4.545696 5.116457 6.065480 6.954068 32 C 2.456398 3.347163 4.690283 5.225082 6.594896 33 C 3.731968 4.587027 5.849661 6.165419 7.511125 34 H 4.596016 5.380366 6.733296 7.117139 8.486063 35 H 2.671525 3.392617 4.863924 5.623708 7.003248 36 H 2.667035 3.399068 3.645437 3.426471 4.428619 37 H 4.594674 5.387733 5.915381 5.547847 6.525337 38 H 6.246829 7.050459 8.179914 8.208518 9.461792 39 H 6.240086 6.894370 7.774849 7.510564 8.634493 40 H 6.236695 7.217268 8.134909 8.035004 9.161546 11 12 13 14 15 11 C 0.000000 12 C 1.396216 0.000000 13 C 2.414744 1.384640 0.000000 14 H 3.397651 2.147756 1.080732 0.000000 15 H 2.145128 1.082193 2.142957 2.479429 0.000000 16 H 1.080992 2.151167 3.391534 4.288335 2.467187 17 O 2.459232 3.700716 4.144146 5.223891 4.593612 18 C 2.861546 4.255201 5.050537 6.114609 4.917077 19 H 3.923572 5.309253 6.016941 7.092789 6.000951 20 H 2.850581 4.185229 5.106198 6.130393 4.718054 21 H 2.845729 4.188794 5.115888 6.136769 4.720538 22 O 3.657790 4.139871 3.653095 4.520709 5.222050 23 H 3.742719 4.516392 4.293804 5.250524 5.579186 24 H 4.794668 4.519466 3.369675 3.683573 5.459744 25 H 4.785596 4.011082 2.653285 2.443287 4.706028 26 C 5.608480 4.831137 3.610446 3.295973 5.420570 27 O 5.366635 4.342564 3.138711 2.507430 4.738165 28 C 6.800870 6.097959 4.991115 4.685077 6.636826 29 H 7.699042 6.966145 5.767150 5.384888 7.513193 30 H 6.833976 6.333279 5.330384 5.229129 6.960142 31 H 7.022579 6.213344 5.218471 4.794027 6.593700 32 C 7.376736 7.003270 5.752122 5.748509 7.854670 33 C 8.430647 8.199754 7.006589 7.086336 9.099786 34 H 9.387169 9.097175 7.854872 7.851750 9.972515 35 H 7.650885 7.105302 5.771908 5.587278 7.874413 36 H 5.387933 5.524864 4.772167 5.292819 6.482856 37 H 7.655988 7.925380 7.154200 7.647265 8.915597 38 H 10.548605 10.526185 9.432056 9.625825 11.485387 39 H 9.838426 10.041852 9.107277 9.494150 11.061235 40 H 10.245872 10.324807 9.354555 9.631969 11.277417 16 17 18 19 20 16 H 0.000000 17 O 2.753103 0.000000 18 C 2.580694 1.420765 0.000000 19 H 3.661633 2.015307 1.087579 0.000000 20 H 2.382657 2.081395 1.093036 1.780174 0.000000 21 H 2.369134 2.080860 1.093011 1.779980 1.785757 22 O 4.537282 2.626864 4.046375 4.441321 4.563861 23 H 4.449538 2.065287 3.421734 3.642515 4.019832 24 H 5.854984 4.829311 6.204579 6.774114 6.490355 25 H 5.843090 5.651247 6.890177 7.657393 7.034494 26 C 6.610140 6.464644 7.666777 8.412327 8.089062 27 O 6.324658 6.659313 7.759688 8.613478 8.044165 28 C 7.748644 7.504125 8.681322 9.361642 9.221538 29 H 8.683263 8.325733 9.562471 10.213910 10.085034 30 H 7.750249 7.238563 8.407590 8.997277 9.058035 31 H 7.898804 7.986819 9.062836 9.805062 9.576972 32 C 8.432644 7.253931 8.651817 9.096257 9.176235 33 C 9.460423 7.978191 9.375216 9.684622 9.974517 34 H 10.431508 8.968483 10.375516 10.678717 10.938688 35 H 8.726582 7.797351 9.188992 9.712603 9.615569 36 H 6.272840 4.765305 6.029501 6.371271 6.810025 37 H 8.485572 6.506236 7.716573 7.762877 8.577183 38 H 11.516492 9.630540 10.969038 11.052740 11.670374 39 H 10.728214 8.577899 9.843365 9.792380 10.600478 40 H 11.145070 9.240143 10.494970 10.533777 11.314966 21 22 23 24 25 21 H 0.000000 22 O 4.575294 0.000000 23 H 4.053662 0.967644 0.000000 24 H 6.661705 2.493473 3.424091 0.000000 25 H 7.189804 3.825320 4.756550 1.771775 0.000000 26 C 7.659361 4.693952 5.595830 3.293657 2.576377 27 O 7.715723 5.188067 6.081145 3.727211 2.453785 28 C 8.574390 5.727349 6.568961 4.527609 4.040678 29 H 9.525926 6.334461 7.209323 4.833163 4.358038 30 H 8.274931 5.485913 6.241985 4.685728 4.578827 31 H 8.843752 6.470038 7.285494 5.366155 4.635994 32 C 8.937112 4.739735 5.573801 3.130574 3.736521 33 C 9.698408 5.431243 6.134511 4.183045 5.055858 34 H 10.732891 6.383787 7.089760 4.941002 5.697871 35 H 9.484137 5.313921 6.209966 3.280577 3.452168 36 H 6.136825 2.872928 3.394018 3.399083 4.419882 37 H 7.928661 4.558195 4.818789 5.024905 6.335496 38 H 11.337485 7.202585 7.666501 6.487659 7.608908 39 H 10.245845 6.350263 6.623256 6.242897 7.644676 40 H 10.733341 7.051986 7.421957 6.797548 7.934319 26 27 28 29 30 26 C 0.000000 27 O 1.222079 0.000000 28 C 1.517017 2.389142 0.000000 29 H 2.157398 2.970292 1.091533 0.000000 30 H 2.181394 3.217977 1.089444 1.760088 0.000000 31 H 2.114854 2.501489 1.087485 1.767622 1.785126 32 C 3.180116 4.217588 3.343976 3.037212 3.316174 33 C 4.474376 5.567625 4.367409 3.953987 4.106731 34 H 5.221200 6.242881 5.050522 4.440532 4.904062 35 H 3.117939 3.947836 3.398143 2.898245 3.696401 36 H 3.609326 4.611954 3.885316 4.473288 3.214196 37 H 5.529197 6.684016 5.388671 5.596626 4.547498 38 H 7.011398 8.153824 6.672471 6.216366 6.179754 39 H 7.215811 8.373919 7.047829 6.853418 6.401484 40 H 6.932358 8.144209 6.401600 6.138120 5.664657 31 32 33 34 35 31 H 0.000000 32 C 4.419270 0.000000 33 C 5.432755 1.390869 0.000000 34 H 6.074586 2.141288 1.084001 0.000000 35 H 4.385984 1.083554 2.149034 2.464054 0.000000 36 H 4.704893 3.376743 3.851867 4.935764 4.271186 37 H 6.306521 3.851578 3.377482 4.279924 4.935104 38 H 7.678236 4.026275 2.637842 2.387093 4.701394 39 H 8.069037 4.463774 3.269875 3.521421 5.361114 40 H 7.326542 4.439646 3.238854 3.472606 5.328288 36 37 38 39 40 36 H 0.000000 37 H 2.466740 0.000000 38 H 5.540128 3.779573 0.000000 39 H 4.889848 2.747979 1.764484 0.000000 40 H 4.930170 2.816306 1.763860 1.759133 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 5.232364 2.524575 0.084178 2 6 0 4.089849 1.542733 0.019300 3 6 0 2.916684 1.764425 0.745034 4 6 0 1.859885 0.866034 0.698926 5 6 0 1.950566 -0.286826 -0.077633 6 7 0 0.856757 -1.217090 -0.135144 7 6 0 -0.177093 -1.023452 -1.184244 8 6 0 -1.572076 -0.742081 -0.663190 9 6 0 -1.988132 0.565379 -0.433870 10 6 0 -3.291897 0.838191 0.009851 11 6 0 -4.185811 -0.196526 0.227131 12 6 0 -3.774454 -1.510324 -0.005543 13 6 0 -2.489253 -1.777474 -0.446130 14 1 0 -2.162409 -2.794532 -0.609674 15 1 0 -4.471110 -2.321565 0.160889 16 1 0 -5.192657 0.002634 0.566455 17 8 0 -3.551984 2.179122 0.178291 18 6 0 -4.850901 2.560233 0.609735 19 1 0 -4.840670 3.645586 0.678523 20 1 0 -5.612155 2.248411 -0.109978 21 1 0 -5.079425 2.135894 1.590747 22 8 0 -1.126273 1.605643 -0.650843 23 1 0 -1.614574 2.426034 -0.493191 24 1 0 0.157450 -0.194362 -1.803860 25 1 0 -0.207196 -1.928161 -1.791282 26 6 0 0.939756 -2.462040 0.453087 27 8 0 0.153126 -3.354285 0.172745 28 6 0 2.020433 -2.670706 1.497087 29 1 0 2.967890 -2.929604 1.020912 30 1 0 2.189660 -1.784298 2.107441 31 1 0 1.711593 -3.504142 2.123686 32 6 0 3.110206 -0.513490 -0.813972 33 6 0 4.166094 0.390308 -0.761363 34 1 0 5.061280 0.194489 -1.340461 35 1 0 3.185409 -1.400618 -1.431579 36 1 0 0.952487 1.057092 1.254823 37 1 0 2.828773 2.655161 1.357456 38 1 0 6.048943 2.228315 -0.574766 39 1 0 4.910534 3.526314 -0.210585 40 1 0 5.632604 2.599390 1.098604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4857060 0.1873390 0.1449858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1640.5639770215 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.05D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.04D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.004984 -0.001722 -0.007012 Ang= -1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.962916426 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0041 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 -0.000199606 0.000100816 0.000187102 2 6 -0.000013340 -0.000025609 -0.000380507 3 6 0.000022420 -0.000094135 0.000178619 4 6 0.000198251 0.000255627 -0.000051516 5 6 0.000929130 -0.000258062 0.000690868 6 7 -0.002956291 0.000988821 -0.000160686 7 6 0.000168014 -0.001283538 0.000100526 8 6 -0.000334468 -0.000102445 -0.000237660 9 6 0.000486888 0.000112169 -0.000534887 10 6 0.000132157 0.000345821 -0.000583850 11 6 -0.000362986 0.000113175 0.000466940 12 6 0.000143666 0.000077638 -0.000041703 13 6 0.000551110 -0.000166504 -0.000652758 14 1 -0.000453525 -0.000018787 0.000281939 15 1 -0.000247796 -0.000159391 0.000369967 16 1 0.000243958 -0.000160354 0.000174043 17 8 0.000161886 -0.000220888 0.000090939 18 6 0.000037794 0.000090435 -0.000180478 19 1 0.000158399 0.000050677 -0.000217871 20 1 -0.000121963 0.000277743 0.000340067 21 1 -0.000051764 -0.000388163 0.000165767 22 8 -0.000257672 0.000100608 -0.000245679 23 1 0.000022230 -0.000147598 -0.000044843 24 1 -0.000021526 0.000134019 -0.000130765 25 1 -0.000536405 0.000280012 0.000169957 26 6 0.002960244 -0.000281077 -0.000047575 27 8 -0.000449422 0.000628127 0.000107026 28 6 -0.000056113 -0.000084299 0.000091398 29 1 -0.000383903 0.000372180 -0.000303318 30 1 0.000125708 -0.000061502 -0.000077254 31 1 -0.000270339 -0.000258233 0.000117881 32 6 -0.000036903 0.000133710 0.000347192 33 6 0.000082594 0.000019160 -0.000106812 34 1 -0.000196879 0.000136356 -0.000264288 35 1 -0.000280239 0.000037826 0.000164411 36 1 0.000360133 -0.000441304 0.000540141 37 1 0.000309171 -0.000069313 -0.000027329 38 1 -0.000219566 0.000151913 -0.000174014 39 1 0.000322603 0.000136906 -0.000046182 40 1 0.000034348 -0.000322539 -0.000074813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960244 RMS 0.000490215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641635 RMS 0.000335138 Search for a local minimum. Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.11D-04 DEPred=-1.94D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.4000D+00 8.9062D-01 Trust test= 1.61D+00 RLast= 2.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00060 0.00478 0.00626 0.00839 0.01056 Eigenvalues --- 0.01499 0.01664 0.01867 0.01911 0.01956 Eigenvalues --- 0.01985 0.02224 0.02428 0.02622 0.02664 Eigenvalues --- 0.02747 0.02805 0.02823 0.02833 0.02838 Eigenvalues --- 0.02841 0.02846 0.02848 0.02850 0.02853 Eigenvalues --- 0.02875 0.02882 0.02899 0.04084 0.06443 Eigenvalues --- 0.06757 0.06948 0.07073 0.07127 0.07446 Eigenvalues --- 0.10118 0.10312 0.10680 0.13557 0.15767 Eigenvalues --- 0.15864 0.15967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16027 0.16040 0.16220 Eigenvalues --- 0.16534 0.21980 0.22012 0.22147 0.22958 Eigenvalues --- 0.23117 0.23780 0.24122 0.24504 0.24931 Eigenvalues --- 0.24958 0.24982 0.25006 0.25046 0.25321 Eigenvalues --- 0.27144 0.28172 0.30185 0.31291 0.31719 Eigenvalues --- 0.31985 0.32013 0.32068 0.32115 0.32186 Eigenvalues --- 0.32201 0.32203 0.32224 0.32331 0.32470 Eigenvalues --- 0.32809 0.33211 0.33264 0.33319 0.33347 Eigenvalues --- 0.33470 0.33623 0.34865 0.35755 0.41677 Eigenvalues --- 0.43238 0.43554 0.48572 0.49854 0.50193 Eigenvalues --- 0.50331 0.50503 0.50836 0.52183 0.53317 Eigenvalues --- 0.54886 0.55067 0.56140 0.56322 0.56467 Eigenvalues --- 0.56645 0.56839 0.58146 1.01179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-7.64288819D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.34758151 RMS(Int)= 0.02660371 Iteration 2 RMS(Cart)= 0.14495757 RMS(Int)= 0.00319194 Iteration 3 RMS(Cart)= 0.00676358 RMS(Int)= 0.00023810 Iteration 4 RMS(Cart)= 0.00001414 RMS(Int)= 0.00023805 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00009 0.00051 0.00058 0.00108 2.85047 R2 2.06039 0.00032 -0.00006 0.00036 0.00030 2.06069 R3 2.06486 0.00035 -0.00053 0.00046 -0.00007 2.06479 R4 2.06564 0.00033 -0.00061 0.00042 -0.00019 2.06546 R5 2.64032 0.00062 0.00091 0.00071 0.00162 2.64193 R6 2.63434 0.00036 0.00141 0.00078 0.00219 2.63653 R7 2.62261 0.00025 0.00195 0.00086 0.00282 2.62542 R8 2.04946 0.00030 -0.00067 0.00030 -0.00037 2.04909 R9 2.63232 0.00041 0.00013 -0.00009 0.00004 2.63237 R10 2.04309 0.00076 -0.00001 0.00235 0.00234 2.04543 R11 2.71563 -0.00064 0.00307 -0.00094 0.00213 2.71776 R12 2.63096 0.00008 -0.00010 -0.00083 -0.00092 2.63003 R13 2.80734 -0.00131 0.00249 -0.00635 -0.00386 2.80348 R14 2.60673 -0.00164 -0.00333 -0.00401 -0.00734 2.59940 R15 2.86382 -0.00052 0.00479 -0.00214 0.00265 2.86647 R16 2.05558 0.00016 -0.00372 -0.00030 -0.00402 2.05156 R17 2.05963 0.00062 -0.00050 -0.00047 -0.00096 2.05866 R18 2.62879 0.00042 0.00406 0.00301 0.00709 2.63588 R19 2.64586 -0.00013 0.00108 -0.00114 -0.00004 2.64583 R20 2.65311 0.00032 -0.00063 -0.00122 -0.00186 2.65125 R21 2.58556 0.00017 0.00112 0.00026 0.00138 2.58694 R22 2.61639 0.00078 0.00286 0.00272 0.00556 2.62195 R23 2.60077 0.00011 0.00059 -0.00143 -0.00083 2.59994 R24 2.63847 0.00012 -0.00008 -0.00140 -0.00150 2.63696 R25 2.04278 0.00032 -0.00072 0.00083 0.00011 2.04289 R26 2.61659 0.00017 0.00420 0.00236 0.00657 2.62316 R27 2.04505 0.00046 0.00024 0.00074 0.00099 2.04604 R28 2.04229 0.00049 -0.00183 0.00192 0.00009 2.04238 R29 2.68486 0.00009 -0.00093 -0.00142 -0.00235 2.68250 R30 2.05523 0.00025 0.00026 0.00019 0.00045 2.05567 R31 2.06554 0.00045 -0.00018 0.00086 0.00068 2.06622 R32 2.06549 0.00043 0.00010 0.00094 0.00104 2.06653 R33 1.82858 0.00002 -0.00026 -0.00085 -0.00110 1.82748 R34 2.30940 0.00038 -0.00038 0.00130 0.00092 2.31032 R35 2.86675 0.00030 -0.00060 -0.00041 -0.00101 2.86574 R36 2.06270 0.00058 0.00066 0.00168 0.00233 2.06503 R37 2.05875 0.00016 -0.00232 -0.00109 -0.00341 2.05534 R38 2.05505 0.00036 0.00132 0.00071 0.00203 2.05707 R39 2.62836 0.00047 0.00129 0.00085 0.00214 2.63050 R40 2.04762 0.00031 -0.00026 0.00040 0.00014 2.04776 R41 2.04846 0.00035 -0.00035 0.00051 0.00016 2.04863 A1 1.94395 0.00002 -0.00036 -0.00002 -0.00038 1.94356 A2 1.94141 -0.00000 -0.00062 -0.00014 -0.00075 1.94066 A3 1.94114 -0.00006 -0.00027 -0.00043 -0.00070 1.94044 A4 1.88248 0.00001 0.00053 0.00013 0.00066 1.88314 A5 1.88099 0.00003 0.00036 0.00015 0.00051 1.88150 A6 1.87072 0.00001 0.00044 0.00035 0.00078 1.87150 A7 2.10663 0.00011 -0.00009 -0.00007 -0.00015 2.10647 A8 2.11877 -0.00014 -0.00032 -0.00044 -0.00076 2.11800 A9 2.05779 0.00003 0.00041 0.00051 0.00092 2.05871 A10 2.11696 -0.00002 -0.00176 -0.00109 -0.00285 2.11411 A11 2.08483 0.00007 0.00130 0.00116 0.00246 2.08728 A12 2.08140 -0.00005 0.00046 -0.00007 0.00039 2.08179 A13 2.09984 -0.00018 0.00142 0.00004 0.00146 2.10129 A14 2.10322 0.00015 -0.00588 -0.00237 -0.00826 2.09496 A15 2.08006 0.00003 0.00446 0.00242 0.00686 2.08693 A16 2.10426 -0.00036 -0.00034 -0.00136 -0.00170 2.10256 A17 2.07580 0.00033 0.00003 0.00140 0.00143 2.07723 A18 2.10299 0.00002 0.00040 -0.00011 0.00028 2.10328 A19 2.06415 -0.00097 0.00388 0.00021 0.00223 2.06638 A20 2.11925 0.00129 0.00251 0.01537 0.01615 2.13540 A21 2.04953 -0.00017 0.00235 0.00791 0.00845 2.05797 A22 2.00644 -0.00087 -0.00345 -0.01118 -0.01466 1.99178 A23 1.86249 0.00016 -0.00011 0.00774 0.00765 1.87014 A24 1.88005 0.00028 -0.00663 -0.00646 -0.01308 1.86697 A25 1.91499 -0.00015 -0.00020 0.00058 0.00036 1.91535 A26 1.89673 0.00073 0.00489 0.00672 0.01146 1.90819 A27 1.90066 -0.00013 0.00589 0.00304 0.00890 1.90957 A28 2.10191 -0.00081 -0.00991 -0.00398 -0.01407 2.08784 A29 2.11646 0.00053 0.00865 0.00131 0.00979 2.12625 A30 2.06413 0.00028 0.00163 0.00334 0.00492 2.06904 A31 2.10886 -0.00028 0.00125 -0.00225 -0.00099 2.10787 A32 2.09446 -0.00027 -0.00368 -0.00060 -0.00434 2.09012 A33 2.07983 0.00056 0.00251 0.00290 0.00534 2.08518 A34 2.09895 -0.00006 -0.00208 -0.00018 -0.00228 2.09667 A35 1.98613 0.00040 0.00124 0.00283 0.00405 1.99019 A36 2.19806 -0.00034 0.00089 -0.00260 -0.00174 2.19632 A37 2.07928 0.00006 0.00080 0.00125 0.00203 2.08131 A38 2.10939 -0.00009 -0.00034 -0.00100 -0.00134 2.10806 A39 2.09450 0.00003 -0.00048 -0.00022 -0.00070 2.09380 A40 2.10370 -0.00009 0.00250 0.00019 0.00268 2.10639 A41 2.08299 0.00014 -0.00202 0.00035 -0.00169 2.08130 A42 2.09650 -0.00005 -0.00048 -0.00055 -0.00105 2.09544 A43 2.11142 0.00009 -0.00414 -0.00234 -0.00648 2.10495 A44 2.06503 0.00016 -0.00072 0.00157 0.00076 2.06579 A45 2.10648 -0.00025 0.00506 0.00098 0.00595 2.11243 A46 2.06155 -0.00001 0.00329 -0.00229 0.00100 2.06256 A47 1.85282 -0.00016 0.00265 -0.00166 0.00099 1.85381 A48 1.93933 -0.00006 -0.00046 0.00100 0.00054 1.93987 A49 1.93859 0.00002 0.00084 0.00122 0.00206 1.94065 A50 1.91017 0.00012 -0.00030 0.00013 -0.00018 1.90999 A51 1.90989 0.00008 -0.00067 -0.00045 -0.00113 1.90876 A52 1.91199 0.00001 -0.00193 -0.00030 -0.00223 1.90976 A53 1.87643 0.00002 0.00586 -0.00031 0.00555 1.88198 A54 2.12043 -0.00054 -0.00446 0.00143 -0.00344 2.11699 A55 2.04932 0.00056 0.00455 0.00242 0.00657 2.05589 A56 2.11295 -0.00000 0.00115 -0.00348 -0.00274 2.11021 A57 1.92916 -0.00037 -0.00911 -0.00876 -0.01789 1.91127 A58 1.96524 0.00004 0.01215 0.00758 0.01973 1.98497 A59 1.87511 0.00022 -0.00338 0.00076 -0.00274 1.87237 A60 1.87817 0.00012 0.00139 0.00239 0.00387 1.88204 A61 1.89240 0.00000 -0.00314 -0.00288 -0.00618 1.88622 A62 1.92289 -0.00001 0.00161 0.00048 0.00201 1.92491 A63 2.10195 -0.00015 -0.00049 -0.00113 -0.00162 2.10033 A64 2.08582 -0.00002 0.00006 -0.00026 -0.00020 2.08562 A65 2.09541 0.00016 0.00043 0.00139 0.00182 2.09723 A66 2.11396 -0.00002 0.00040 0.00024 0.00064 2.11460 A67 2.08710 -0.00003 -0.00014 -0.00026 -0.00040 2.08670 A68 2.08212 0.00005 -0.00025 0.00002 -0.00023 2.08189 D1 -3.09394 -0.00000 0.00007 0.00074 0.00082 -3.09312 D2 0.04744 -0.00001 0.00105 0.00068 0.00173 0.04917 D3 -0.99326 0.00002 0.00008 0.00080 0.00088 -0.99238 D4 2.14812 0.00002 0.00105 0.00074 0.00179 2.14991 D5 1.09064 -0.00001 0.00004 0.00086 0.00090 1.09154 D6 -2.05116 -0.00001 0.00101 0.00080 0.00181 -2.04935 D7 -3.13662 0.00000 -0.00009 -0.00010 -0.00019 -3.13681 D8 0.00420 0.00002 0.00133 0.00098 0.00231 0.00652 D9 0.00517 0.00001 -0.00103 -0.00005 -0.00107 0.00410 D10 -3.13718 0.00003 0.00039 0.00103 0.00143 -3.13575 D11 3.13832 -0.00000 -0.00276 -0.00169 -0.00444 3.13387 D12 -0.00649 0.00000 0.00013 0.00007 0.00020 -0.00630 D13 -0.00348 -0.00001 -0.00181 -0.00174 -0.00356 -0.00704 D14 3.13489 -0.00000 0.00107 0.00001 0.00108 3.13598 D15 0.00218 0.00000 0.00226 0.00251 0.00476 0.00695 D16 -3.12664 -0.00006 0.00246 -0.00599 -0.00350 -3.13014 D17 -3.13865 -0.00002 0.00084 0.00143 0.00227 -3.13638 D18 0.01572 -0.00007 0.00104 -0.00706 -0.00600 0.00972 D19 -3.13559 0.00008 -0.00554 0.00119 -0.00436 -3.13995 D20 -0.01119 -0.00002 -0.00064 -0.00315 -0.00380 -0.01499 D21 -0.00660 0.00014 -0.00581 0.00954 0.00376 -0.00284 D22 3.11780 0.00004 -0.00091 0.00519 0.00431 3.12212 D23 1.57038 -0.00032 0.05717 -0.00356 0.05351 1.62389 D24 -1.91509 0.00016 0.08589 0.07556 0.16156 -1.75353 D25 -1.55376 -0.00022 0.05220 0.00084 0.05294 -1.50082 D26 1.24395 0.00026 0.08092 0.07996 0.16099 1.40494 D27 0.01287 0.00003 -0.00217 0.00138 -0.00079 0.01208 D28 -3.12739 -0.00000 -0.00311 -0.00029 -0.00340 -3.13079 D29 3.13728 -0.00008 0.00271 -0.00298 -0.00025 3.13703 D30 -0.00297 -0.00011 0.00178 -0.00465 -0.00287 -0.00583 D31 -2.04813 0.00123 0.16809 0.14704 0.31507 -1.73307 D32 0.07935 0.00059 0.16553 0.14628 0.31168 0.39103 D33 2.11801 0.00066 0.16901 0.15054 0.31933 2.43734 D34 1.42355 0.00047 0.14051 0.06953 0.21025 1.63380 D35 -2.73215 -0.00017 0.13794 0.06877 0.20686 -2.52529 D36 -0.69349 -0.00010 0.14142 0.07303 0.21451 -0.47898 D37 -2.86200 0.00007 -0.02964 -0.08507 -0.11502 -2.97702 D38 0.31248 -0.00055 -0.06382 -0.09780 -0.16187 0.15061 D39 -0.06153 0.00039 -0.00085 -0.00805 -0.00865 -0.07018 D40 3.11295 -0.00022 -0.03503 -0.02078 -0.05550 3.05745 D41 1.57144 -0.00035 0.14997 0.08440 0.23444 1.80588 D42 -1.61081 -0.00027 0.16024 0.10409 0.26433 -1.34648 D43 -0.52737 0.00016 0.15264 0.08158 0.23428 -0.29310 D44 2.57357 0.00024 0.16292 0.10126 0.26416 2.83773 D45 -2.60382 -0.00003 0.14272 0.07355 0.21625 -2.38757 D46 0.49712 0.00005 0.15300 0.09324 0.24614 0.74326 D47 3.10743 0.00001 0.01125 0.01404 0.02511 3.13254 D48 -0.02505 -0.00006 0.00244 0.00760 0.00993 -0.01512 D49 0.00529 -0.00008 0.00109 -0.00502 -0.00393 0.00136 D50 -3.12719 -0.00015 -0.00772 -0.01146 -0.01911 3.13689 D51 -3.10974 0.00003 -0.01718 -0.01728 -0.03469 3.13875 D52 0.05564 -0.00002 -0.02637 -0.02751 -0.05405 0.00159 D53 -0.00795 0.00008 -0.00742 0.00182 -0.00555 -0.01349 D54 -3.12575 0.00004 -0.01661 -0.00840 -0.02490 3.13253 D55 0.00069 0.00001 0.00595 0.00479 0.01070 0.01139 D56 -3.13214 -0.00003 0.00075 -0.00056 0.00015 -3.13199 D57 3.13324 0.00008 0.01464 0.01117 0.02579 -3.12416 D58 0.00041 0.00003 0.00944 0.00581 0.01524 0.01565 D59 3.07764 0.00017 -0.02087 0.00446 -0.01643 3.06121 D60 -0.05499 0.00010 -0.02953 -0.00186 -0.03138 -0.08637 D61 -0.00412 0.00005 -0.00660 -0.00122 -0.00780 -0.01192 D62 -3.13901 -0.00007 -0.00314 -0.00437 -0.00750 3.13667 D63 3.12756 0.00011 -0.00073 0.00487 0.00412 3.13168 D64 -0.00733 -0.00001 0.00273 0.00172 0.00442 -0.00291 D65 3.12840 -0.00004 -0.03873 -0.02151 -0.06024 3.06816 D66 -0.00383 -0.00009 -0.04425 -0.02725 -0.07150 -0.07533 D67 0.00150 -0.00004 0.00031 -0.00197 -0.00166 -0.00017 D68 -3.13904 -0.00008 0.00771 0.00100 0.00868 -3.13036 D69 3.13645 0.00007 -0.00312 0.00115 -0.00196 3.13449 D70 -0.00409 0.00004 0.00428 0.00413 0.00838 0.00429 D71 0.00464 -0.00002 0.00683 0.00166 0.00843 0.01307 D72 3.12188 0.00003 0.01613 0.01214 0.02823 -3.13308 D73 -3.13802 0.00002 -0.00063 -0.00133 -0.00200 -3.14002 D74 -0.02078 0.00007 0.00868 0.00914 0.01780 -0.00297 D75 3.14016 0.00004 0.03040 0.01978 0.05018 -3.09285 D76 -1.06766 0.00005 0.03137 0.01948 0.05086 -1.01681 D77 1.06553 0.00003 0.02916 0.02066 0.04982 1.11535 D78 -1.47291 0.00033 -0.05722 -0.01550 -0.07261 -1.54551 D79 0.62827 0.00025 -0.05357 -0.01345 -0.06706 0.56121 D80 2.74858 0.00041 -0.04630 -0.00760 -0.05393 2.69465 D81 1.70143 -0.00027 -0.09107 -0.02826 -0.11925 1.58218 D82 -2.48058 -0.00035 -0.08742 -0.02621 -0.11371 -2.59429 D83 -0.36027 -0.00019 -0.08015 -0.02037 -0.10057 -0.46084 D84 -0.00557 -0.00001 0.00344 0.00109 0.00453 -0.00104 D85 3.13923 -0.00001 0.00056 -0.00066 -0.00010 3.13913 D86 3.13467 0.00002 0.00438 0.00277 0.00716 -3.14136 D87 -0.00371 0.00001 0.00150 0.00102 0.00253 -0.00118 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 1.822396 0.001800 NO RMS Displacement 0.477825 0.001200 NO Predicted change in Energy=-6.794609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329603 -0.436809 0.548964 2 6 0 0.789111 -0.333529 1.953417 3 6 0 1.371075 -1.059112 2.997156 4 6 0 0.877141 -0.975157 4.292986 5 6 0 -0.220858 -0.166617 4.577722 6 7 0 -0.732197 -0.076989 5.918938 7 6 0 -0.232693 1.012643 6.793055 8 6 0 0.851691 0.581942 7.762334 9 6 0 2.180897 0.915587 7.502549 10 6 0 3.201780 0.538913 8.388142 11 6 0 2.899263 -0.185686 9.532051 12 6 0 1.570483 -0.520484 9.795586 13 6 0 0.557574 -0.136158 8.927727 14 1 0 -0.474298 -0.385688 9.130356 15 1 0 1.333203 -1.076849 10.693599 16 1 0 3.678103 -0.485320 10.219289 17 8 0 4.457193 0.949546 8.003152 18 6 0 5.543953 0.695056 8.880206 19 1 0 6.420884 1.138952 8.414061 20 1 0 5.378536 1.156598 9.857513 21 1 0 5.705704 -0.378907 9.007956 22 8 0 2.497067 1.612547 6.367514 23 1 0 3.442744 1.812668 6.396700 24 1 0 0.145932 1.795920 6.143648 25 1 0 -1.088256 1.388604 7.352923 26 6 0 -1.843595 -0.774866 6.331095 27 8 0 -2.362663 -0.558791 7.416707 28 6 0 -2.418310 -1.811830 5.385510 29 1 0 -3.144744 -1.337206 4.721306 30 1 0 -1.670443 -2.301320 4.765788 31 1 0 -2.945004 -2.546165 5.992389 32 6 0 -0.802876 0.568319 3.549082 33 6 0 -0.301691 0.483062 2.253236 34 1 0 -0.769648 1.061258 1.464599 35 1 0 -1.651076 1.207600 3.763846 36 1 0 1.348040 -1.536540 5.089654 37 1 0 2.223647 -1.697876 2.794975 38 1 0 0.795694 0.226930 -0.131855 39 1 0 2.389257 -0.172787 0.513140 40 1 0 1.236595 -1.455517 0.163973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508406 0.000000 3 C 2.526386 1.398050 0.000000 4 C 3.809493 2.427554 1.389314 0.000000 5 C 4.325255 2.816891 2.414330 1.392988 0.000000 6 N 5.763428 4.255061 3.731639 2.457721 1.438179 7 C 6.597754 5.126242 4.612277 3.381335 2.509680 8 C 7.300613 5.880945 5.066531 3.802838 3.442739 9 C 7.134846 5.855786 4.985360 3.946643 3.936268 10 C 8.118485 6.927324 5.913366 4.946378 5.170254 11 C 9.122650 7.868309 6.767798 5.670983 5.854989 12 C 9.250137 7.883217 6.822649 5.564715 5.528131 13 C 8.419625 6.980943 6.056839 4.720897 4.419211 14 H 8.769092 7.287481 6.440113 5.057076 4.564943 15 H 10.164806 8.788592 7.696557 6.417646 6.375546 16 H 9.951532 8.757509 7.603343 6.573157 6.865184 17 O 8.201751 7.190299 6.214405 5.503325 5.904537 18 C 9.404863 8.464450 7.422957 6.753616 7.244784 19 H 9.500733 8.696263 7.724954 7.223974 7.780408 20 H 10.275304 9.260563 8.248249 7.467991 7.808988 21 H 9.524083 8.598922 7.441868 6.775063 7.402444 22 O 6.278404 5.117478 4.445777 3.691075 3.708894 23 H 6.612226 5.602740 4.908751 4.333578 4.544033 24 H 6.138945 4.744077 4.421831 3.411522 2.537362 25 H 7.447956 5.970336 5.568872 4.337438 3.297398 26 C 6.604280 5.127376 4.640049 3.405351 2.465271 27 O 7.798308 6.311256 5.807199 4.519660 3.577843 28 C 6.271340 4.924651 4.542055 3.571223 2.861476 29 H 6.183764 4.913633 4.841761 4.060800 3.152777 30 H 5.500753 4.222681 3.731216 2.910745 2.587204 31 H 7.235504 5.928968 5.459971 4.468202 3.883877 32 C 3.815555 2.427735 2.771140 2.399619 1.391753 33 C 2.532159 1.395192 2.393713 2.770672 2.414922 34 H 2.736686 2.148046 3.380443 3.854695 3.391221 35 H 4.682307 3.406940 3.854763 3.381760 2.143919 36 H 4.672004 3.405234 2.146397 1.082394 2.144809 37 H 2.726567 2.151176 1.084331 2.139962 3.390951 38 H 1.090470 2.159286 3.431571 4.585942 4.834085 39 H 1.092638 2.158866 2.827119 4.149401 4.830483 40 H 1.092993 2.158984 2.863939 4.172374 4.823549 6 7 8 9 10 6 N 0.000000 7 C 1.483538 0.000000 8 C 2.518134 1.516870 0.000000 9 C 3.461091 2.517582 1.394846 0.000000 10 C 4.685347 3.816324 2.432366 1.402983 0.000000 11 C 5.123856 4.329808 2.813130 2.418208 1.387475 12 C 4.530720 3.823234 2.422007 2.773612 2.400906 13 C 3.274114 2.549724 1.400112 2.402598 2.781851 14 H 3.236513 2.734352 2.136830 3.375372 3.862554 15 H 5.297451 4.693853 3.402317 3.856318 3.378964 16 H 6.173370 5.410850 3.894134 3.403651 2.151519 17 O 5.685727 4.843898 3.632185 2.330940 1.375827 18 C 6.982494 6.150341 4.824910 3.640977 2.398391 19 H 7.672726 6.849358 5.634795 4.342607 3.274652 20 H 7.373951 6.395116 5.021188 3.978546 2.697934 21 H 7.147010 6.488972 5.102573 4.045520 2.737919 22 O 3.672042 2.827111 2.390592 1.368949 2.394211 23 H 4.607515 3.782324 3.176979 1.902607 2.376206 24 H 2.080719 1.085638 2.142891 2.600515 3.994499 25 H 2.081119 1.089397 2.140494 3.306583 4.494225 26 C 1.375541 2.450225 3.339751 4.519566 5.604754 27 O 2.265804 2.719397 3.428236 4.777562 5.754273 28 C 2.477337 3.838718 4.698122 5.750945 6.791702 29 H 2.973693 4.277145 5.376101 6.416606 7.565968 30 H 2.675389 4.142377 4.863501 5.715870 6.702755 31 H 3.316435 4.545637 5.228064 6.367038 7.282876 32 C 2.457160 3.323537 4.526508 4.965219 6.281293 33 C 3.733143 4.571124 5.629407 5.822852 7.065019 34 H 4.597623 5.355663 6.520732 6.721888 7.998783 35 H 2.671878 3.350512 4.758487 5.361641 6.736577 36 H 2.673085 3.449439 3.446381 3.539582 4.315539 37 H 4.596023 5.418963 5.635111 5.384540 6.102744 38 H 6.248113 7.044807 7.902366 7.789555 8.858721 39 H 6.243020 6.907764 7.448794 7.076709 7.948733 40 H 6.236674 7.224636 7.876197 7.769720 8.687731 11 12 13 14 15 11 C 0.000000 12 C 1.395419 0.000000 13 C 2.418918 1.388117 0.000000 14 H 3.403274 2.154491 1.080780 0.000000 15 H 2.143807 1.082715 2.145881 2.487668 0.000000 16 H 1.081050 2.150075 3.395254 4.293965 2.464434 17 O 2.460372 3.702283 4.152182 5.231926 4.593919 18 C 2.862690 4.254870 5.055407 6.119635 4.915125 19 H 3.925096 5.309305 6.022305 7.097967 5.999213 20 H 2.838035 4.161454 5.077143 6.096152 4.695960 21 H 2.861490 4.211942 5.154474 6.181218 4.737856 22 O 3.661925 4.142469 3.657087 4.522748 5.225174 23 H 3.757554 4.527845 4.304442 5.258219 5.591316 24 H 4.794670 4.553210 3.413718 3.750270 5.510396 25 H 4.809084 4.084129 2.741106 2.585406 4.806458 26 C 5.752213 4.870661 3.593892 3.140429 5.405061 27 O 5.683462 4.596756 3.315054 2.555871 4.966470 28 C 6.936479 6.084967 4.920475 4.453868 6.541397 29 H 7.810203 6.974863 5.730938 5.241792 7.469142 30 H 6.933641 6.242904 5.193623 4.914251 6.757230 31 H 7.228867 6.241579 5.166469 4.540802 6.524057 32 C 7.076035 6.770313 5.592579 5.671747 7.636330 33 C 7.979629 7.835763 6.758002 6.933924 8.737616 34 H 8.949836 8.796787 7.674217 7.806710 9.704016 35 H 7.477902 7.053128 5.774902 5.720386 7.883281 36 H 4.895507 4.819506 4.161335 4.579590 5.622787 37 H 6.937677 7.128915 6.544112 7.009836 7.972881 38 H 9.898805 9.985640 9.069981 9.368924 10.916924 39 H 9.033328 9.324971 8.611717 9.083044 10.274936 40 H 9.598845 9.682652 8.888485 9.190633 10.536876 16 17 18 19 20 16 H 0.000000 17 O 2.752650 0.000000 18 C 2.582213 1.419519 0.000000 19 H 3.663325 2.015143 1.087815 0.000000 20 H 2.391286 2.080960 1.093395 1.780548 0.000000 21 H 2.364279 2.081633 1.093563 1.779912 1.785095 22 O 4.542253 2.637608 4.054494 4.450729 4.548719 23 H 4.466355 2.086810 3.439758 3.659639 4.019321 24 H 5.855863 4.770857 6.151364 6.705326 6.448384 25 H 5.869056 5.600676 6.841037 7.587853 6.938745 26 C 6.759515 6.743093 7.952012 8.735162 8.265915 27 O 6.659633 7.009239 8.138091 9.001541 8.296158 28 C 7.892485 7.858104 9.049586 9.798500 9.465790 29 H 8.803679 8.590063 9.844794 10.548413 10.258945 30 H 7.851463 7.654840 8.829168 9.519188 9.357935 31 H 8.122765 8.429453 9.534536 10.352025 9.896006 32 C 8.104381 6.903072 8.289704 8.727907 8.851679 33 C 8.957372 7.478377 8.839300 9.142154 9.515442 34 H 9.940774 8.371680 9.746122 10.000241 10.404338 35 H 8.540426 7.439709 8.843545 9.315887 9.303269 36 H 5.731266 4.933145 6.078979 6.629003 6.799291 37 H 7.661995 6.254812 7.333525 7.565614 8.245046 38 H 10.768555 8.950257 10.197173 10.271672 11.029696 39 H 9.796332 7.850877 8.984043 8.966561 9.900522 40 H 10.392864 8.809615 9.957460 10.083258 10.860181 21 22 23 24 25 21 H 0.000000 22 O 4.607947 0.000000 23 H 4.091778 0.967061 0.000000 24 H 6.621570 2.368876 3.306552 0.000000 25 H 7.212567 3.725013 4.650178 1.775239 0.000000 26 C 8.019619 4.954030 5.886002 3.256117 2.509038 27 O 8.225751 5.425171 6.353501 3.668568 2.328203 28 C 9.009717 6.070554 6.965016 4.490654 3.985291 29 H 9.880492 6.575794 7.491571 4.761100 4.310985 30 H 8.723486 5.937341 6.762356 4.688826 4.543980 31 H 9.414106 6.859427 7.743786 5.332023 4.558616 32 C 8.547407 4.463586 5.261429 3.023081 3.901733 33 C 9.080640 5.102555 5.740814 4.130286 5.238845 34 H 10.045223 5.917256 6.529509 4.824056 5.906016 35 H 9.172781 4.914281 5.765851 3.039542 3.637445 36 H 5.973478 3.587469 4.160931 3.696113 4.428814 37 H 7.243309 4.878185 5.175185 5.266604 6.424169 38 H 10.392853 6.859767 7.221044 6.501220 7.805169 39 H 9.121578 6.121497 6.298265 6.372670 7.830305 40 H 9.967350 7.034610 7.375298 6.893323 8.073102 26 27 28 29 30 26 C 0.000000 27 O 1.222568 0.000000 28 C 1.516484 2.387251 0.000000 29 H 2.144909 2.912519 1.092767 0.000000 30 H 2.193224 3.246991 1.087640 1.762118 0.000000 31 H 2.113131 2.513456 1.088557 1.765540 1.785778 32 C 3.259883 4.319935 3.412800 3.238746 3.235409 33 C 4.537486 5.656367 4.422413 4.181828 3.992390 34 H 5.311073 6.371016 5.132861 4.690399 4.797521 35 H 3.249309 4.119453 3.512179 3.102227 3.649218 36 H 3.508256 4.487815 3.787969 4.512263 3.130658 37 H 5.467957 6.610004 5.317107 5.714932 4.405926 38 H 7.052600 8.220302 6.702811 6.444125 6.038277 39 H 7.219982 8.389814 7.038406 7.049092 6.252746 40 H 6.927067 8.146222 6.383552 6.322928 5.508444 31 32 33 34 35 31 H 0.000000 32 C 4.500941 0.000000 33 C 5.490408 1.392002 0.000000 34 H 6.184380 2.142233 1.084086 0.000000 35 H 4.553176 1.083627 2.151217 2.466752 0.000000 36 H 4.501611 3.380863 3.853008 4.937021 4.275836 37 H 6.136611 3.855406 3.380429 4.282818 4.939026 38 H 7.693455 4.027564 2.637900 2.386433 4.703709 39 H 8.006837 4.467202 3.270975 3.522332 5.366269 40 H 7.255737 4.440081 3.238740 3.471426 5.328220 36 37 38 39 40 36 H 0.000000 37 H 2.461355 0.000000 38 H 5.538869 3.782891 0.000000 39 H 4.887580 2.749562 1.765004 0.000000 40 H 4.927608 2.820493 1.764239 1.759530 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.574359 3.074309 0.418679 2 6 0 3.631168 1.912729 0.227865 3 6 0 2.537765 1.733831 1.080514 4 6 0 1.666568 0.664099 0.916550 5 6 0 1.872069 -0.262317 -0.103223 6 7 0 0.970066 -1.369127 -0.275620 7 6 0 -0.166323 -1.213184 -1.216464 8 6 0 -1.485580 -0.881267 -0.545430 9 6 0 -1.972930 0.424874 -0.591038 10 6 0 -3.195539 0.756303 0.012073 11 6 0 -3.930652 -0.215272 0.675953 12 6 0 -3.446579 -1.523198 0.722847 13 6 0 -2.244113 -1.855790 0.114302 14 1 0 -1.867797 -2.868602 0.140466 15 1 0 -4.025353 -2.283576 1.231883 16 1 0 -4.871774 0.029433 1.148264 17 8 0 -3.548455 2.078819 -0.126854 18 6 0 -4.812285 2.491139 0.370903 19 1 0 -4.909937 3.544351 0.116836 20 1 0 -5.623675 1.927224 -0.097240 21 1 0 -4.867009 2.373497 1.456742 22 8 0 -1.248769 1.398482 -1.224836 23 1 0 -1.773878 2.210519 -1.216949 24 1 0 0.100105 -0.423509 -1.912193 25 1 0 -0.263239 -2.154199 -1.756728 26 6 0 1.263745 -2.635075 0.175202 27 8 0 0.568307 -3.594073 -0.127058 28 6 0 2.492381 -2.807874 1.047164 29 1 0 3.365358 -2.990115 0.415626 30 1 0 2.708931 -1.945888 1.674098 31 1 0 2.330495 -3.691069 1.662563 32 6 0 2.951400 -0.089647 -0.964737 33 6 0 3.819134 0.985940 -0.797947 34 1 0 4.655686 1.102679 -1.477504 35 1 0 3.112735 -0.800054 -1.766947 36 1 0 0.819542 0.548598 1.580466 37 1 0 2.363404 2.441479 1.883388 38 1 0 5.340971 3.094901 -0.356567 39 1 0 4.039558 4.026605 0.387400 40 1 0 5.079221 3.018177 1.386459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4303170 0.2054993 0.1522011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1645.3076071549 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.08D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.09D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999296 -0.008447 -0.004852 -0.036227 Ang= -4.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.963816831 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0041 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 -0.000358160 0.000283698 0.000503053 2 6 0.000015496 -0.000074792 0.000020406 3 6 -0.001309940 0.001095862 0.000505012 4 6 0.001524685 -0.000309218 -0.001067350 5 6 0.000737324 -0.000296543 0.002347864 6 7 -0.001711569 0.001315085 -0.002111321 7 6 0.000347463 -0.003086335 0.001023503 8 6 0.002376780 0.001052434 -0.002528996 9 6 -0.001734746 -0.000622358 -0.001350305 10 6 0.000121200 -0.000682250 0.001255370 11 6 0.000229960 0.001070665 -0.000975898 12 6 -0.002381015 0.000497967 -0.000473361 13 6 0.002912861 0.000515806 -0.000546438 14 1 -0.000882517 -0.000760280 0.000550710 15 1 -0.000182046 -0.000172268 0.000061205 16 1 0.000219096 -0.000048547 0.000131140 17 8 -0.000823746 0.000248762 -0.000427081 18 6 0.000695074 -0.000327659 0.000619547 19 1 -0.000007654 -0.000003207 -0.000255204 20 1 -0.000158983 0.000188955 0.000155803 21 1 -0.000046733 -0.000212524 -0.000083257 22 8 -0.000001691 0.000798688 0.001122709 23 1 0.000344003 -0.000721711 0.000058042 24 1 0.000021688 0.001311213 -0.000246526 25 1 -0.000158854 -0.000187432 -0.000246910 26 6 0.001172542 0.002068667 -0.001381726 27 8 -0.000950725 -0.001402186 0.002044087 28 6 -0.000962459 -0.000630215 0.001303272 29 1 0.000047048 0.000297684 -0.000151507 30 1 0.000597448 -0.000231988 -0.000018437 31 1 -0.000102606 -0.000157289 -0.000483298 32 6 0.000433893 -0.000017550 -0.000403247 33 6 0.000226379 -0.000477789 0.000760655 34 1 -0.000092563 0.000089569 -0.000227387 35 1 -0.000137732 0.000072230 0.000088267 36 1 -0.000601978 -0.000195091 0.000878920 37 1 0.000300353 -0.000119761 -0.000087670 38 1 -0.000062400 0.000109593 -0.000146054 39 1 0.000343048 0.000052423 -0.000076356 40 1 0.000001777 -0.000332306 -0.000141234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086335 RMS 0.000915514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003124260 RMS 0.000665217 Search for a local minimum. Step number 10 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -9.00D-04 DEPred=-6.79D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-01 DXNew= 2.4000D+00 2.9509D+00 Trust test= 1.33D+00 RLast= 9.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00031 0.00474 0.00626 0.00826 0.00967 Eigenvalues --- 0.01500 0.01613 0.01873 0.01912 0.01967 Eigenvalues --- 0.01989 0.02228 0.02425 0.02622 0.02682 Eigenvalues --- 0.02761 0.02806 0.02824 0.02832 0.02838 Eigenvalues --- 0.02839 0.02844 0.02846 0.02851 0.02855 Eigenvalues --- 0.02866 0.02886 0.02898 0.04251 0.06472 Eigenvalues --- 0.06775 0.06915 0.07079 0.07134 0.07549 Eigenvalues --- 0.10107 0.10179 0.10668 0.13464 0.15768 Eigenvalues --- 0.15904 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16022 0.16040 0.16068 0.16334 Eigenvalues --- 0.16528 0.21997 0.22094 0.22355 0.22986 Eigenvalues --- 0.23176 0.23752 0.24083 0.24669 0.24942 Eigenvalues --- 0.24969 0.25002 0.25032 0.25245 0.25580 Eigenvalues --- 0.27060 0.30034 0.31126 0.31286 0.31715 Eigenvalues --- 0.31986 0.32022 0.32070 0.32110 0.32187 Eigenvalues --- 0.32201 0.32210 0.32235 0.32330 0.32776 Eigenvalues --- 0.33028 0.33231 0.33318 0.33341 0.33350 Eigenvalues --- 0.33483 0.34475 0.34682 0.36112 0.42533 Eigenvalues --- 0.43167 0.43312 0.49700 0.50170 0.50214 Eigenvalues --- 0.50337 0.50605 0.50912 0.52182 0.53317 Eigenvalues --- 0.55042 0.55713 0.56174 0.56321 0.56490 Eigenvalues --- 0.56676 0.56874 0.64154 1.02197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-8.03596074D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.83952 -0.16048 Iteration 1 RMS(Cart)= 0.36566167 RMS(Int)= 0.09988616 Iteration 2 RMS(Cart)= 0.35889668 RMS(Int)= 0.05184516 Iteration 3 RMS(Cart)= 0.28774879 RMS(Int)= 0.01745720 Iteration 4 RMS(Cart)= 0.03693255 RMS(Int)= 0.00195570 Iteration 5 RMS(Cart)= 0.00060936 RMS(Int)= 0.00194839 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00194839 Iteration 1 RMS(Cart)= 0.36668702 RMS(Int)= 0.09912845 Iteration 2 RMS(Cart)= 0.35905548 RMS(Int)= 0.05114671 Iteration 3 RMS(Cart)= 0.28468461 RMS(Int)= 0.01697981 Iteration 4 RMS(Cart)= 0.03501461 RMS(Int)= 0.00188698 Iteration 5 RMS(Cart)= 0.00054316 RMS(Int)= 0.00188105 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00188105 ITry= 2 IFail=0 DXMaxC= 3.93D+00 DCOld= 3.96D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.36760007 RMS(Int)= 0.09838571 Iteration 2 RMS(Cart)= 0.35891869 RMS(Int)= 0.05044610 Iteration 3 RMS(Cart)= 0.28167156 RMS(Int)= 0.01652167 Iteration 4 RMS(Cart)= 0.03333361 RMS(Int)= 0.00182052 Iteration 5 RMS(Cart)= 0.00048561 RMS(Int)= 0.00181562 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00181562 ITry= 3 IFail=0 DXMaxC= 3.89D+00 DCOld= 3.93D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.36850735 RMS(Int)= 0.09765014 Iteration 2 RMS(Cart)= 0.35871150 RMS(Int)= 0.04974830 Iteration 3 RMS(Cart)= 0.27866770 RMS(Int)= 0.01607310 Iteration 4 RMS(Cart)= 0.03181070 RMS(Int)= 0.00175623 Iteration 5 RMS(Cart)= 0.00043353 RMS(Int)= 0.00175211 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00175211 ITry= 4 IFail=0 DXMaxC= 3.86D+00 DCOld= 3.89D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.36942332 RMS(Int)= 0.09692075 Iteration 2 RMS(Cart)= 0.35852044 RMS(Int)= 0.04905262 Iteration 3 RMS(Cart)= 0.27566645 RMS(Int)= 0.01563639 Iteration 4 RMS(Cart)= 0.03044596 RMS(Int)= 0.00169405 Iteration 5 RMS(Cart)= 0.00038634 RMS(Int)= 0.00169054 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00169054 ITry= 5 IFail=0 DXMaxC= 3.83D+00 DCOld= 3.86D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37034780 RMS(Int)= 0.09619768 Iteration 2 RMS(Cart)= 0.35834515 RMS(Int)= 0.04835919 Iteration 3 RMS(Cart)= 0.27266838 RMS(Int)= 0.01521224 Iteration 4 RMS(Cart)= 0.02925916 RMS(Int)= 0.00163398 Iteration 5 RMS(Cart)= 0.00034431 RMS(Int)= 0.00163093 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00163093 ITry= 6 IFail=0 DXMaxC= 3.79D+00 DCOld= 3.83D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37128064 RMS(Int)= 0.09548109 Iteration 2 RMS(Cart)= 0.35818511 RMS(Int)= 0.04766814 Iteration 3 RMS(Cart)= 0.26967413 RMS(Int)= 0.01480146 Iteration 4 RMS(Cart)= 0.02827032 RMS(Int)= 0.00157602 Iteration 5 RMS(Cart)= 0.00030801 RMS(Int)= 0.00157330 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00157330 ITry= 7 IFail=0 DXMaxC= 3.76D+00 DCOld= 3.79D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37222169 RMS(Int)= 0.09477116 Iteration 2 RMS(Cart)= 0.35804013 RMS(Int)= 0.04697961 Iteration 3 RMS(Cart)= 0.26668414 RMS(Int)= 0.01440486 Iteration 4 RMS(Cart)= 0.02749838 RMS(Int)= 0.00152014 Iteration 5 RMS(Cart)= 0.00027818 RMS(Int)= 0.00151766 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00151766 ITry= 8 IFail=0 DXMaxC= 3.73D+00 DCOld= 3.76D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37316578 RMS(Int)= 0.09406875 Iteration 2 RMS(Cart)= 0.35791033 RMS(Int)= 0.04629421 Iteration 3 RMS(Cart)= 0.26370132 RMS(Int)= 0.01402355 Iteration 4 RMS(Cart)= 0.02695738 RMS(Int)= 0.00146637 Iteration 5 RMS(Cart)= 0.00025558 RMS(Int)= 0.00146404 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00146404 ITry= 9 IFail=0 DXMaxC= 3.69D+00 DCOld= 3.73D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37403698 RMS(Int)= 0.09338530 Iteration 2 RMS(Cart)= 0.35780486 RMS(Int)= 0.04561882 Iteration 3 RMS(Cart)= 0.26061612 RMS(Int)= 0.01364824 Iteration 4 RMS(Cart)= 0.02661119 RMS(Int)= 0.00141468 Iteration 5 RMS(Cart)= 0.00024112 RMS(Int)= 0.00141247 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00141247 ITry=10 IFail=0 DXMaxC= 3.66D+00 DCOld= 3.69D+00 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85047 -0.00016 0.00220 -0.00065 0.00214 2.85261 R2 2.06069 0.00019 0.00059 -0.00025 0.00057 2.06126 R3 2.06479 0.00035 -0.00019 0.00016 -0.00017 2.06462 R4 2.06546 0.00036 -0.00042 0.00023 -0.00040 2.06506 R5 2.64193 -0.00030 0.00331 -0.00113 0.00319 2.64513 R6 2.63653 -0.00047 0.00449 -0.00102 0.00438 2.64091 R7 2.62542 -0.00074 0.00579 -0.00080 0.00572 2.63114 R8 2.04909 0.00032 -0.00080 0.00022 -0.00077 2.04832 R9 2.63237 -0.00002 0.00009 0.00030 0.00013 2.63249 R10 2.04543 0.00049 0.00469 -0.00057 0.00463 2.05006 R11 2.71776 -0.00238 0.00451 -0.00615 0.00389 2.72166 R12 2.63003 -0.00028 -0.00185 -0.00017 -0.00187 2.62816 R13 2.80348 -0.00180 -0.00752 -0.00448 -0.00797 2.79551 R14 2.59940 0.00058 -0.01494 0.00272 -0.01467 2.58473 R15 2.86647 -0.00147 0.00568 -0.00261 0.00542 2.87189 R16 2.05156 0.00110 -0.00834 0.00348 -0.00800 2.04356 R17 2.05866 -0.00007 -0.00197 -0.00105 -0.00207 2.05659 R18 2.63588 -0.00131 0.01451 -0.00251 0.01438 2.65026 R19 2.64583 -0.00056 0.00001 -0.00168 -0.00000 2.64582 R20 2.65125 0.00058 -0.00376 0.00128 -0.00366 2.64760 R21 2.58694 -0.00086 0.00284 -0.00154 0.00269 2.58962 R22 2.62195 -0.00104 0.01135 -0.00239 0.01095 2.63290 R23 2.59994 -0.00035 -0.00162 -0.00054 -0.00167 2.59826 R24 2.63696 0.00007 -0.00302 0.00016 -0.00313 2.63383 R25 2.04289 0.00025 0.00016 -0.00044 0.00012 2.04301 R26 2.62316 -0.00243 0.01348 -0.00506 0.01300 2.63616 R27 2.04604 0.00018 0.00199 -0.00061 0.00193 2.04797 R28 2.04238 0.00112 0.00004 0.00269 0.00031 2.04268 R29 2.68250 0.00070 -0.00478 0.00209 -0.00458 2.67793 R30 2.05567 0.00010 0.00091 -0.00021 0.00089 2.05656 R31 2.06622 0.00024 0.00134 -0.00056 0.00129 2.06750 R32 2.06653 0.00019 0.00210 -0.00066 0.00203 2.06856 R33 1.82748 0.00019 -0.00222 0.00076 -0.00215 1.82533 R34 2.31032 0.00197 0.00182 0.00185 0.00200 2.31232 R35 2.86574 0.00025 -0.00206 0.00151 -0.00191 2.86383 R36 2.06503 0.00019 0.00472 -0.00074 0.00464 2.06967 R37 2.05534 0.00053 -0.00700 0.00113 -0.00689 2.04845 R38 2.05707 -0.00011 0.00416 -0.00151 0.00401 2.06108 R39 2.63050 -0.00066 0.00439 -0.00157 0.00422 2.63472 R40 2.04776 0.00017 0.00025 -0.00041 0.00021 2.04797 R41 2.04863 0.00025 0.00029 -0.00015 0.00028 2.04891 A1 1.94356 0.00004 -0.00079 0.00022 -0.00077 1.94279 A2 1.94066 0.00008 -0.00156 0.00061 -0.00150 1.93916 A3 1.94044 0.00001 -0.00142 0.00049 -0.00138 1.93907 A4 1.88314 -0.00005 0.00135 -0.00042 0.00131 1.88445 A5 1.88150 -0.00002 0.00106 -0.00031 0.00102 1.88252 A6 1.87150 -0.00006 0.00160 -0.00067 0.00153 1.87303 A7 2.10647 0.00012 -0.00031 0.00067 -0.00025 2.10623 A8 2.11800 -0.00010 -0.00155 0.00009 -0.00154 2.11646 A9 2.05871 -0.00002 0.00187 -0.00076 0.00178 2.06049 A10 2.11411 0.00033 -0.00584 0.00215 -0.00562 2.10849 A11 2.08728 -0.00021 0.00502 -0.00170 0.00484 2.09212 A12 2.08179 -0.00012 0.00082 -0.00045 0.00077 2.08255 A13 2.10129 -0.00051 0.00303 -0.00245 0.00274 2.10404 A14 2.09496 0.00117 -0.01700 0.00941 -0.01612 2.07884 A15 2.08693 -0.00066 0.01409 -0.00697 0.01332 2.10025 A16 2.10256 -0.00045 -0.00344 -0.00204 -0.00364 2.09891 A17 2.07723 0.00032 0.00286 0.00098 0.00296 2.08019 A18 2.10328 0.00012 0.00060 0.00091 0.00069 2.10397 A19 2.06638 -0.00258 0.00477 -0.01163 -0.00716 2.05922 A20 2.13540 0.00199 0.03250 0.01075 0.02285 2.15825 A21 2.05797 0.00075 0.01708 0.01375 0.00770 2.06567 A22 1.99178 -0.00103 -0.02960 0.00187 -0.02955 1.96223 A23 1.87014 0.00082 0.01528 0.00654 0.01604 1.88618 A24 1.86697 -0.00020 -0.02669 -0.00588 -0.02718 1.83979 A25 1.91535 0.00004 0.00071 0.00289 0.00092 1.91627 A26 1.90819 0.00070 0.02332 -0.00005 0.02248 1.93067 A27 1.90957 -0.00033 0.01828 -0.00588 0.01757 1.92713 A28 2.08784 0.00312 -0.02893 0.02089 -0.02777 2.06007 A29 2.12625 -0.00304 0.02028 -0.01840 0.01740 2.14366 A30 2.06904 -0.00009 0.00997 -0.00256 0.00941 2.07845 A31 2.10787 -0.00077 -0.00187 -0.00229 -0.00200 2.10587 A32 2.09012 0.00159 -0.00897 0.01036 -0.00828 2.08184 A33 2.08518 -0.00082 0.01089 -0.00799 0.00976 2.09494 A34 2.09667 0.00042 -0.00473 0.00303 -0.00452 2.09215 A35 1.99019 -0.00020 0.00821 -0.00378 0.00771 1.99789 A36 2.19632 -0.00022 -0.00340 0.00075 -0.00344 2.19288 A37 2.08131 -0.00012 0.00413 -0.00084 0.00395 2.08526 A38 2.10806 0.00001 -0.00270 0.00016 -0.00264 2.10542 A39 2.09380 0.00012 -0.00143 0.00068 -0.00132 2.09248 A40 2.10639 -0.00057 0.00557 -0.00370 0.00520 2.11159 A41 2.08130 0.00045 -0.00354 0.00253 -0.00342 2.07788 A42 2.09544 0.00012 -0.00214 0.00122 -0.00217 2.09327 A43 2.10495 0.00113 -0.01328 0.00647 -0.01262 2.09233 A44 2.06579 0.00002 0.00147 0.00145 0.00108 2.06687 A45 2.11243 -0.00115 0.01231 -0.00790 0.01099 2.12343 A46 2.06256 -0.00020 0.00227 0.00227 0.00250 2.06506 A47 1.85381 -0.00026 0.00219 0.00011 0.00220 1.85601 A48 1.93987 -0.00012 0.00104 -0.00088 0.00095 1.94082 A49 1.94065 -0.00012 0.00419 -0.00100 0.00408 1.94474 A50 1.90999 0.00021 -0.00038 0.00076 -0.00031 1.90968 A51 1.90876 0.00009 -0.00231 -0.00020 -0.00234 1.90642 A52 1.90976 0.00020 -0.00461 0.00120 -0.00450 1.90527 A53 1.88198 -0.00076 0.01157 -0.00561 0.01101 1.89299 A54 2.11699 0.00157 -0.00724 0.00757 -0.00849 2.10851 A55 2.05589 -0.00026 0.01350 -0.00273 0.01123 2.06712 A56 2.11021 -0.00130 -0.00538 -0.00469 -0.00786 2.10235 A57 1.91127 -0.00031 -0.03652 0.00152 -0.03645 1.87482 A58 1.98497 -0.00056 0.04044 -0.00573 0.03985 2.02482 A59 1.87237 0.00090 -0.00575 0.00538 -0.00582 1.86655 A60 1.88204 0.00025 0.00785 -0.00048 0.00823 1.89026 A61 1.88622 -0.00008 -0.01262 0.00124 -0.01330 1.87292 A62 1.92491 -0.00019 0.00416 -0.00162 0.00354 1.92845 A63 2.10033 -0.00015 -0.00328 -0.00016 -0.00331 2.09702 A64 2.08562 0.00001 -0.00039 -0.00013 -0.00041 2.08521 A65 2.09723 0.00014 0.00367 0.00029 0.00370 2.10093 A66 2.11460 0.00003 0.00131 0.00027 0.00130 2.11590 A67 2.08670 -0.00007 -0.00082 -0.00050 -0.00088 2.08582 A68 2.08189 0.00004 -0.00048 0.00023 -0.00047 2.08142 D1 -3.09312 0.00000 0.00164 0.00034 0.00168 -3.09144 D2 0.04917 -0.00001 0.00354 0.00002 0.00353 0.05270 D3 -0.99238 0.00002 0.00176 0.00036 0.00181 -0.99057 D4 2.14991 0.00001 0.00366 0.00005 0.00366 2.15357 D5 1.09154 -0.00000 0.00180 0.00025 0.00184 1.09338 D6 -2.04935 -0.00001 0.00370 -0.00007 0.00368 -2.04567 D7 -3.13681 0.00000 -0.00039 0.00034 -0.00034 -3.13715 D8 0.00652 -0.00001 0.00474 -0.00095 0.00469 0.01121 D9 0.00410 0.00001 -0.00222 0.00064 -0.00213 0.00198 D10 -3.13575 -0.00000 0.00290 -0.00064 0.00290 -3.13285 D11 3.13387 0.00007 -0.00911 0.00435 -0.00866 3.12522 D12 -0.00630 0.00001 0.00041 0.00023 0.00044 -0.00586 D13 -0.00704 0.00006 -0.00726 0.00404 -0.00686 -0.01390 D14 3.13598 -0.00000 0.00225 -0.00008 0.00224 3.13821 D15 0.00695 -0.00006 0.00971 -0.00417 0.00927 0.01622 D16 -3.13014 -0.00011 -0.00680 -0.00254 -0.00687 -3.13701 D17 -3.13638 -0.00005 0.00460 -0.00289 0.00427 -3.13211 D18 0.00972 -0.00010 -0.01191 -0.00126 -0.01187 -0.00215 D19 -3.13995 0.00028 -0.00916 0.01343 -0.00787 3.13536 D20 -0.01499 0.00004 -0.00765 0.00296 -0.00739 -0.02238 D21 -0.00284 0.00033 0.00705 0.01185 0.00840 0.00555 D22 3.12212 0.00009 0.00856 0.00138 0.00888 3.13099 D23 1.62389 -0.00062 0.11161 -0.03673 0.10767 1.73155 D24 -1.75353 0.00025 0.33002 0.02878 0.33319 -1.42035 D25 -1.50082 -0.00038 0.11006 -0.02610 0.10716 -1.39367 D26 1.40494 0.00050 0.32847 0.03941 0.33268 1.73762 D27 0.01208 0.00004 -0.00175 0.00169 -0.00156 0.01052 D28 -3.13079 0.00005 -0.00705 0.00261 -0.00679 -3.13757 D29 3.13703 -0.00021 -0.00029 -0.00881 -0.00112 3.13591 D30 -0.00583 -0.00020 -0.00559 -0.00789 -0.00635 -0.01218 D31 -1.73307 0.00087 0.64362 0.05528 0.64830 -1.08477 D32 0.39103 0.00085 0.63664 0.06483 0.64188 1.03290 D33 2.43734 0.00078 0.65222 0.05832 0.65630 3.09364 D34 1.63380 -0.00016 0.43177 -0.00709 0.43277 2.06657 D35 -2.52529 -0.00019 0.42478 0.00246 0.42635 -2.09894 D36 -0.47898 -0.00026 0.44037 -0.00404 0.44078 -0.03820 D37 -2.97702 -0.00080 -0.23242 -0.04877 -0.23894 3.06722 D38 0.15061 -0.00021 -0.32887 -0.03619 -0.33399 -0.18339 D39 -0.07018 -0.00036 -0.01736 0.01319 -0.01454 -0.08472 D40 3.05745 0.00024 -0.11381 0.02577 -0.10959 2.94787 D41 1.80588 0.00031 0.48092 0.03799 0.48516 2.29104 D42 -1.34648 0.00030 0.54152 0.03039 0.54456 -0.80192 D43 -0.29310 -0.00007 0.48080 0.02620 0.48375 0.19065 D44 2.83773 -0.00008 0.54140 0.01860 0.54315 -2.90230 D45 -2.38757 -0.00013 0.44395 0.03167 0.44701 -1.94056 D46 0.74326 -0.00014 0.50455 0.02407 0.50641 1.24967 D47 3.13254 -0.00011 0.05112 -0.00543 0.04962 -3.10102 D48 -0.01512 0.00013 0.02005 0.00986 0.02045 0.00533 D49 0.00136 -0.00009 -0.00777 0.00202 -0.00756 -0.00620 D50 3.13689 0.00016 -0.03884 0.01732 -0.03673 3.10015 D51 3.13875 0.00021 -0.07076 0.01208 -0.07075 3.06801 D52 0.00159 0.00018 -0.11021 0.00793 -0.11030 -0.10871 D53 -0.01349 0.00022 -0.01169 0.00470 -0.01097 -0.02446 D54 3.13253 0.00019 -0.05114 0.00055 -0.05052 3.08201 D55 0.01139 -0.00011 0.02188 -0.00649 0.02103 0.03242 D56 -3.13199 -0.00008 0.00036 -0.00334 -0.00019 -3.13218 D57 -3.12416 -0.00037 0.05276 -0.02180 0.05048 -3.07368 D58 0.01565 -0.00033 0.03123 -0.01865 0.02927 0.04492 D59 3.06121 0.00045 -0.03453 0.02373 -0.03218 3.02903 D60 -0.08637 0.00070 -0.06513 0.03885 -0.06121 -0.14758 D61 -0.01192 0.00016 -0.01613 0.00410 -0.01564 -0.02757 D62 3.13667 0.00005 -0.01526 0.00407 -0.01480 3.12187 D63 3.13168 0.00012 0.00818 0.00056 0.00810 3.13979 D64 -0.00291 0.00001 0.00905 0.00053 0.00895 0.00604 D65 3.06816 0.00014 -0.12359 0.01132 -0.12245 2.94571 D66 -0.07533 0.00018 -0.14655 0.01468 -0.14509 -0.22043 D67 -0.00017 -0.00001 -0.00330 0.00265 -0.00303 -0.00319 D68 -3.13036 -0.00015 0.01798 -0.00269 0.01757 -3.11279 D69 3.13449 0.00010 -0.00417 0.00268 -0.00388 3.13061 D70 0.00429 -0.00004 0.01711 -0.00266 0.01672 0.02101 D71 0.01307 -0.00018 0.01740 -0.00712 0.01640 0.02947 D72 -3.13308 -0.00014 0.05776 -0.00284 0.05724 -3.07583 D73 -3.14002 -0.00003 -0.00405 -0.00173 -0.00438 3.13879 D74 -0.00297 0.00001 0.03631 0.00256 0.03646 0.03349 D75 -3.09285 -0.00013 0.10280 -0.00637 0.10217 -2.99068 D76 -1.01681 -0.00010 0.10423 -0.00587 0.10364 -0.91316 D77 1.11535 -0.00002 0.10198 -0.00565 0.10141 1.21676 D78 -1.54551 0.00001 -0.14981 0.02946 -0.14637 -1.69188 D79 0.56121 -0.00027 -0.13842 0.02608 -0.13617 0.42504 D80 2.69465 -0.00023 -0.11157 0.02418 -0.10935 2.58531 D81 1.58218 0.00063 -0.24582 0.04209 -0.24108 1.34110 D82 -2.59429 0.00035 -0.23443 0.03871 -0.23088 -2.82516 D83 -0.46084 0.00039 -0.20758 0.03682 -0.20406 -0.66490 D84 -0.00104 -0.00009 0.00933 -0.00526 0.00878 0.00774 D85 3.13913 -0.00002 -0.00016 -0.00115 -0.00029 3.13884 D86 -3.14136 -0.00010 0.01466 -0.00619 0.01406 -3.12730 D87 -0.00118 -0.00003 0.00517 -0.00207 0.00499 0.00380 Item Value Threshold Converged? Maximum Force 0.003124 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 3.658085 0.001800 NO RMS Displacement 0.936859 0.001200 NO Predicted change in Energy=-1.235481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840946 -1.085573 1.212798 2 6 0 1.086394 -0.770646 2.481723 3 6 0 1.077499 -1.674628 3.550372 4 6 0 0.378116 -1.389238 4.719998 5 6 0 -0.343821 -0.204121 4.842106 6 7 0 -1.071265 0.081173 6.051949 7 6 0 -0.444747 0.984277 7.042032 8 6 0 0.858655 0.428006 7.590952 9 6 0 1.977591 1.273150 7.615394 10 6 0 3.218490 0.802757 8.064654 11 6 0 3.356158 -0.527397 8.455735 12 6 0 2.245750 -1.369255 8.426601 13 6 0 0.998473 -0.898853 8.015455 14 1 0 0.117855 -1.524994 8.045348 15 1 0 2.354434 -2.395397 8.757824 16 1 0 4.312254 -0.907986 8.787154 17 8 0 4.223849 1.740498 8.045764 18 6 0 5.441816 1.433591 8.701913 19 1 0 6.028580 2.350147 8.702757 20 1 0 5.265905 1.113399 9.733192 21 1 0 5.995310 0.651658 8.172333 22 8 0 1.857100 2.558195 7.154897 23 1 0 2.682041 3.026748 7.336386 24 1 0 -0.263067 1.935436 6.560647 25 1 0 -1.179136 1.095486 7.837456 26 6 0 -2.310728 -0.426625 6.328888 27 8 0 -2.849192 -0.212610 7.406625 28 6 0 -3.062981 -1.137895 5.222149 29 1 0 -3.753823 -0.413729 4.777361 30 1 0 -2.455678 -1.560134 4.429723 31 1 0 -3.666270 -1.913552 5.695410 32 6 0 -0.336600 0.705844 3.790379 33 6 0 0.375972 0.424195 2.625557 34 1 0 0.369546 1.142742 1.813638 35 1 0 -0.893574 1.630992 3.881880 36 1 0 0.393444 -2.107686 5.532699 37 1 0 1.625379 -2.606728 3.473531 38 1 0 1.787266 -0.258300 0.503912 39 1 0 2.895114 -1.283440 1.420741 40 1 0 1.433765 -1.973565 0.723055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509536 0.000000 3 C 2.528654 1.399740 0.000000 4 C 3.812157 2.427795 1.392340 0.000000 5 C 4.326897 2.817423 2.418908 1.393055 0.000000 6 N 5.767118 4.257652 3.736029 2.457011 1.440239 7 C 6.594592 5.120602 4.645288 3.420894 2.502429 8 C 6.628474 5.252890 4.560181 3.431569 3.066217 9 C 6.824623 5.596955 5.101369 4.246169 3.906714 10 C 7.239568 6.179849 5.576739 4.905026 4.908022 11 C 7.420753 6.395297 5.529106 4.854610 5.181956 12 C 7.230719 6.086379 5.023512 4.150586 4.572967 13 C 6.857169 5.535915 4.532664 3.389005 3.514904 14 H 7.060161 5.697459 4.598709 3.338281 3.495513 15 H 7.675072 6.605845 5.409956 4.606759 5.235945 16 H 7.969302 7.084031 6.202843 5.678979 6.143115 17 O 7.768805 6.863528 6.463061 5.970396 5.908349 18 C 8.683277 7.906903 7.432810 7.033141 7.145195 19 H 9.243373 8.536148 8.201164 7.859588 7.876320 20 H 9.442613 8.579146 7.971393 7.435442 7.558281 21 H 8.289261 7.648754 7.138557 6.901938 7.211613 22 O 6.970354 5.789103 5.614015 4.868095 4.221782 23 H 7.424079 6.366635 6.245910 5.626232 5.080924 24 H 6.492523 5.077553 4.887887 3.853902 2.745471 25 H 7.600264 6.107287 5.580773 4.279887 3.370291 26 C 6.621555 5.143877 4.556067 3.277961 2.475632 27 O 7.818117 6.328894 5.694479 4.360955 3.585208 28 C 6.334519 4.986193 4.497388 3.486614 2.900034 29 H 6.667752 5.368896 5.141696 4.245918 3.417051 30 H 5.388394 4.118770 3.642761 2.853743 2.543377 31 H 7.149041 5.849943 5.211681 4.193255 3.832617 32 C 3.820315 2.432594 2.779195 2.400911 1.390761 33 C 2.534055 1.397510 2.398433 2.770420 2.413705 34 H 2.737045 2.149713 3.384526 3.854598 3.390361 35 H 4.688424 3.413001 3.862920 3.382517 2.142873 36 H 4.669210 3.402397 2.141283 1.084844 2.155003 37 H 2.733367 2.155315 1.083922 2.142809 3.394593 38 H 1.090771 2.159967 3.433755 4.586949 4.833672 39 H 1.092549 2.158729 2.827027 4.151093 4.833360 40 H 1.092783 2.158841 2.865311 4.175091 4.822584 6 7 8 9 10 6 N 0.000000 7 C 1.479320 0.000000 8 C 2.492672 1.519739 0.000000 9 C 3.627767 2.505975 1.402457 0.000000 10 C 4.793085 3.807625 2.435909 1.401047 0.000000 11 C 5.074507 4.327886 2.810368 2.418386 1.393272 12 C 4.329585 3.833396 2.419192 2.777097 2.407252 13 C 3.016558 2.564491 1.400109 2.415847 2.797565 14 H 2.822662 2.760364 2.137632 3.387195 3.877207 15 H 5.019022 4.711853 3.401551 3.860751 3.384563 16 H 6.118992 5.408805 3.891416 3.403091 2.155219 17 O 5.896346 4.834784 3.640608 2.334375 1.374941 18 C 7.160417 6.132594 4.821909 3.634160 2.397338 19 H 7.910931 6.821112 5.626621 4.330449 3.270810 20 H 7.401133 6.314314 4.948011 3.914537 2.659404 21 H 7.399863 6.546950 5.174288 4.103474 2.783013 22 O 3.990921 2.790780 2.392643 1.370370 2.400542 23 H 4.941002 3.746349 3.184808 1.910288 2.400893 24 H 2.085725 1.081407 2.142926 2.563525 3.958059 25 H 2.056333 1.088299 2.158445 3.169511 4.413209 26 C 1.367780 2.445630 3.516843 4.788947 5.924231 27 O 2.254435 2.710502 3.767292 5.054592 6.187142 28 C 2.478231 3.830240 4.841745 6.078497 7.162600 29 H 3.010916 4.246544 5.468067 6.614310 7.803798 30 H 2.691115 4.164376 4.993082 6.150599 7.140879 31 H 3.292430 4.537512 5.436075 6.759776 7.771201 32 C 2.458586 3.265343 3.993768 4.506446 5.560349 33 C 3.735281 4.526866 4.988802 5.308897 6.148739 34 H 4.600668 5.293796 5.841869 6.021892 6.878027 35 H 2.672586 3.256723 4.274892 4.723428 5.923735 36 H 2.684418 3.541312 3.298873 4.275184 4.781460 37 H 4.598363 5.469455 5.172101 5.686171 5.936413 38 H 6.250372 7.019464 7.180492 7.277000 7.767821 39 H 6.248394 6.920702 6.719205 6.764002 6.971253 40 H 6.236524 7.225448 7.298377 7.638144 8.049365 11 12 13 14 15 11 C 0.000000 12 C 1.393764 0.000000 13 C 2.427036 1.394998 0.000000 14 H 3.413243 2.167383 1.080941 0.000000 15 H 2.141059 1.083738 2.151601 2.503500 0.000000 16 H 1.081113 2.147837 3.402462 4.303947 2.458924 17 O 2.462582 3.705195 4.167750 5.246201 4.594275 18 C 2.873333 4.259880 5.065058 6.126081 4.918963 19 H 3.934859 5.312251 6.027468 7.098280 6.001881 20 H 2.823339 4.122146 5.021032 6.025974 4.662581 21 H 2.904412 4.267076 5.234222 6.268845 4.783651 22 O 3.668819 4.146461 3.664557 4.526622 5.230180 23 H 3.786729 4.550138 4.325029 5.272194 5.614932 24 H 4.770293 4.549388 3.426535 3.784708 5.516794 25 H 4.856430 4.260503 2.958218 2.931266 5.051679 26 C 6.053696 5.103964 3.744104 3.170278 5.616007 27 O 6.301277 5.323215 3.955518 3.306612 5.802415 28 C 7.213469 6.205213 4.935089 4.270599 6.590197 29 H 8.005947 7.086950 5.771041 5.186959 7.555257 30 H 7.145121 6.173726 5.022541 4.438136 6.524362 31 H 7.671722 6.535109 5.307735 4.471330 6.771960 32 C 6.076421 5.698168 4.712615 4.825757 6.444755 33 C 6.616496 6.353318 5.584708 5.765423 7.033428 34 H 7.471725 7.318576 6.559435 6.783390 8.042383 35 H 6.605984 6.285804 5.202538 5.321439 7.108882 36 H 4.451869 3.514398 2.826909 2.594010 3.785458 37 H 5.669354 5.142869 4.892742 4.933994 5.338533 38 H 8.109582 8.013328 7.579959 7.827177 8.544936 39 H 7.090508 7.036413 6.872802 7.187276 7.440536 40 H 8.098231 7.769758 7.384009 7.453108 8.098338 16 17 18 19 20 16 H 0.000000 17 O 2.751716 0.000000 18 C 2.601184 1.417098 0.000000 19 H 3.683522 2.015035 1.088287 0.000000 20 H 2.427023 2.080035 1.094077 1.781296 0.000000 21 H 2.375536 2.083187 1.094637 1.779698 1.783681 22 O 4.550435 2.657776 4.063026 4.454257 4.511651 23 H 4.499384 2.129514 3.466867 3.677510 4.010229 24 H 5.828889 4.730327 6.114128 6.659238 6.427311 25 H 5.922093 5.445335 6.685701 7.367095 6.718087 26 C 7.080866 7.095406 8.318268 9.104382 8.447860 27 O 7.326371 7.365530 8.551524 9.330730 8.545526 28 C 8.194889 8.328016 9.542163 10.341062 9.735922 29 H 9.021326 8.886304 10.167324 10.896933 10.404224 30 H 8.075729 8.281667 9.464904 10.272865 9.741530 31 H 8.615503 9.007232 10.158723 11.009695 10.259136 32 C 7.013134 6.322698 7.618587 8.206748 8.177481 33 C 7.431978 6.776242 7.975197 8.520190 8.654763 34 H 8.269241 7.352031 8.559255 8.996802 9.310990 35 H 7.590044 6.598329 7.962968 8.466065 8.511460 36 H 5.233338 5.982978 6.933298 7.853427 7.194471 37 H 6.191899 6.823176 7.630553 8.444146 8.141015 38 H 8.683879 8.173840 9.133753 9.592382 9.958017 39 H 7.510878 7.402748 8.178228 8.720626 8.970080 40 H 8.628490 8.671845 9.556953 10.172633 10.266315 21 22 23 24 25 21 H 0.000000 22 O 4.668495 0.000000 23 H 4.161443 0.965924 0.000000 24 H 6.588847 2.288246 3.235181 0.000000 25 H 7.195957 3.438623 4.346209 1.781835 0.000000 26 C 8.576203 5.192517 6.153745 3.134639 2.423449 27 O 8.919556 5.467166 6.410375 3.466673 2.164675 28 C 9.693231 6.450100 7.404021 4.367660 3.921314 29 H 10.378173 6.779930 7.733423 4.569908 4.274451 30 H 9.503597 6.556466 7.475582 4.644070 4.504944 31 H 10.298620 7.254945 8.209776 5.210099 4.452921 32 C 7.700490 4.423065 5.203168 3.031780 4.152171 33 C 7.899078 5.221361 5.855181 4.263468 5.480227 34 H 8.504316 5.722356 6.276771 4.854138 6.219890 35 H 8.174583 4.374763 5.163988 2.768758 4.001862 36 H 6.779569 5.152112 5.903675 4.223094 4.247968 37 H 7.196674 6.346855 6.911890 5.807561 6.373032 38 H 8.794335 7.223096 7.633797 6.760205 8.025780 39 H 7.677227 6.979697 7.322429 6.837683 7.964486 40 H 9.120923 7.879381 8.384358 7.227517 8.176860 26 27 28 29 30 26 C 0.000000 27 O 1.223627 0.000000 28 C 1.515474 2.381973 0.000000 29 H 2.118944 2.787801 1.095224 0.000000 30 H 2.216456 3.291294 1.083993 1.766430 0.000000 31 H 2.109440 2.547366 1.090677 1.760667 1.786729 32 C 3.409354 4.498212 3.589219 3.728939 3.167634 33 C 4.653699 5.802225 4.583537 4.731551 3.900105 34 H 5.480353 6.593842 5.348037 5.311160 4.704395 35 H 3.497137 4.432510 3.764225 3.628194 3.594939 36 H 3.282138 4.197332 3.603305 4.543110 3.103846 37 H 5.329058 6.420500 5.214965 5.953573 4.320265 38 H 7.124060 8.315423 6.823514 6.999299 5.925313 39 H 7.205889 8.365079 7.069002 7.498777 6.145040 40 H 6.916619 8.131100 6.415678 6.766207 5.388699 31 32 33 34 35 31 H 0.000000 32 C 4.645114 0.000000 33 C 5.588271 1.394236 0.000000 34 H 6.379412 2.144068 1.084234 0.000000 35 H 4.851858 1.083740 2.155563 2.472141 0.000000 36 H 4.067609 3.388892 3.855153 4.939359 4.284779 37 H 5.780899 3.863015 3.386233 4.288460 4.946730 38 H 7.709252 4.030042 2.637977 2.385001 4.708183 39 H 7.856310 4.473970 3.273176 3.524092 5.376363 40 H 7.123081 4.440934 3.238471 3.468905 5.327993 36 37 38 39 40 36 H 0.000000 37 H 2.450894 0.000000 38 H 5.536394 3.789453 0.000000 39 H 4.883230 2.752683 1.766017 0.000000 40 H 4.922695 2.828909 1.764971 1.760278 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.972713 4.092494 0.304926 2 6 0 2.542394 2.656355 0.128782 3 6 0 2.042610 1.922706 1.211024 4 6 0 1.649842 0.596317 1.052788 5 6 0 1.764998 -0.033523 -0.184404 6 7 0 1.363947 -1.408117 -0.339122 7 6 0 0.031709 -1.681191 -0.921324 8 6 0 -1.097987 -1.125295 -0.070223 9 6 0 -2.092078 -0.368341 -0.707160 10 6 0 -3.132177 0.210884 0.031504 11 6 0 -3.162204 0.068401 1.417146 12 6 0 -2.171563 -0.679276 2.051330 13 6 0 -1.153185 -1.289810 1.319091 14 1 0 -0.414184 -1.921057 1.792207 15 1 0 -2.216636 -0.808168 3.126432 16 1 0 -3.948972 0.525501 2.000979 17 8 0 -4.041920 0.915099 -0.721431 18 6 0 -5.248727 1.328478 -0.104259 19 1 0 -5.879965 1.721628 -0.898828 20 1 0 -5.754226 0.487228 0.379242 21 1 0 -5.070215 2.114322 0.636561 22 8 0 -2.015044 -0.163719 -2.059976 23 1 0 -2.821270 0.283511 -2.348065 24 1 0 -0.000611 -1.238353 -1.907372 25 1 0 -0.037472 -2.765147 -0.989505 26 6 0 2.150111 -2.471191 0.011081 27 8 0 1.727828 -3.616732 -0.070628 28 6 0 3.600448 -2.210559 0.364995 29 1 0 4.197379 -2.408206 -0.531735 30 1 0 3.832250 -1.211088 0.714806 31 1 0 3.883319 -2.952110 1.113100 32 6 0 2.252853 0.686895 -1.269399 33 6 0 2.632365 2.019193 -1.111768 34 1 0 3.013191 2.566396 -1.966814 35 1 0 2.340844 0.202595 -2.234905 36 1 0 1.262357 0.054895 1.909294 37 1 0 1.952548 2.390420 2.184687 38 1 0 3.288248 4.530911 -0.642708 39 1 0 2.157684 4.701374 0.703243 40 1 0 3.808461 4.169753 1.004734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3923251 0.2201171 0.1702883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1657.3343930668 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.13D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.62D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.988329 0.072447 -0.038933 -0.128223 Ang= 17.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.960099474 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0042 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 -0.000608554 0.000883720 0.001125494 2 6 -0.000131614 0.000289278 0.000590861 3 6 -0.002938421 0.005040466 0.000700585 4 6 0.002691193 -0.005285589 -0.003369731 5 6 -0.002496410 0.000952110 0.003417002 6 7 0.007217934 0.000025747 -0.003548090 7 6 0.002164316 -0.014044377 -0.000247013 8 6 0.005069150 0.007487570 -0.004339815 9 6 -0.004815593 -0.004618719 -0.002551669 10 6 0.001136200 -0.004436489 0.001041309 11 6 -0.000900019 0.004773719 -0.000833139 12 6 -0.007680975 -0.000708359 0.001738554 13 6 0.008259675 0.008415132 0.003181499 14 1 0.000627889 -0.002950611 -0.001085376 15 1 -0.000114121 0.000192084 -0.000353297 16 1 0.000200528 -0.000005076 0.000034984 17 8 -0.003597497 0.000819235 -0.000655726 18 6 0.002952551 -0.001815222 0.001313273 19 1 -0.000133645 -0.000066634 -0.000435440 20 1 -0.000338234 0.000382741 -0.000128494 21 1 -0.000413207 0.000309246 -0.000228124 22 8 -0.000789024 -0.000693425 0.003263121 23 1 0.001976271 -0.001249133 -0.000303131 24 1 0.000312971 0.004936338 0.000185624 25 1 -0.000234201 0.002513435 -0.000195675 26 6 -0.003713237 0.007527049 -0.000378463 27 8 -0.003963449 -0.004615204 0.001302583 28 6 -0.004311415 -0.002319579 0.004072630 29 1 0.001009066 -0.000610639 0.000451145 30 1 0.002347838 -0.000626989 -0.000400996 31 1 0.000089159 -0.000236171 -0.001962553 32 6 0.001978329 -0.000605677 -0.001558336 33 6 -0.000666428 -0.001455321 0.001789689 34 1 -0.000011322 -0.000032761 -0.000119775 35 1 0.000232609 0.000037929 -0.000170910 36 1 -0.001063852 0.002720784 -0.000609305 37 1 0.000197465 -0.000330024 -0.000219874 38 1 0.000104500 -0.000094971 -0.000066792 39 1 0.000393650 -0.000129687 -0.000161788 40 1 -0.000040074 -0.000375926 -0.000284838 ------------------------------------------------------------------- Cartesian Forces: Max 0.014044377 RMS 0.002957948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008692097 RMS 0.002076971 Search for a local minimum. Step number 11 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 3.72D-03 DEPred=-1.24D-04 R=-3.01D+01 Trust test=-3.01D+01 RLast= 2.02D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00498 0.00626 0.00851 0.01004 Eigenvalues --- 0.01502 0.01699 0.01902 0.01921 0.01983 Eigenvalues --- 0.02050 0.02222 0.02436 0.02622 0.02683 Eigenvalues --- 0.02756 0.02800 0.02824 0.02832 0.02838 Eigenvalues --- 0.02840 0.02846 0.02848 0.02851 0.02851 Eigenvalues --- 0.02865 0.02894 0.02903 0.04143 0.06574 Eigenvalues --- 0.06646 0.06879 0.07091 0.07150 0.07724 Eigenvalues --- 0.09919 0.10086 0.10642 0.13362 0.15767 Eigenvalues --- 0.15867 0.15993 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16017 0.16025 0.16069 0.16333 Eigenvalues --- 0.16521 0.22005 0.22109 0.22596 0.22979 Eigenvalues --- 0.23191 0.23926 0.24225 0.24775 0.24939 Eigenvalues --- 0.24972 0.25014 0.25045 0.25228 0.25367 Eigenvalues --- 0.27570 0.29247 0.30160 0.31287 0.31845 Eigenvalues --- 0.31986 0.32034 0.32067 0.32076 0.32186 Eigenvalues --- 0.32192 0.32207 0.32222 0.32336 0.32594 Eigenvalues --- 0.32800 0.33210 0.33283 0.33321 0.33347 Eigenvalues --- 0.33473 0.33665 0.34545 0.35611 0.41579 Eigenvalues --- 0.43254 0.43311 0.49137 0.49894 0.50204 Eigenvalues --- 0.50361 0.50506 0.50842 0.52183 0.53326 Eigenvalues --- 0.55022 0.55103 0.56161 0.56319 0.56530 Eigenvalues --- 0.56645 0.56847 0.58656 1.01249 RFO step: Lambda=-5.94860617D-04 EMin= 2.39340228D-03 Quartic linear search produced a step of -0.76266. Iteration 1 RMS(Cart)= 0.33897703 RMS(Int)= 0.05515927 Iteration 2 RMS(Cart)= 0.32425502 RMS(Int)= 0.02017808 Iteration 3 RMS(Cart)= 0.05927919 RMS(Int)= 0.00042437 Iteration 4 RMS(Cart)= 0.00106550 RMS(Int)= 0.00031955 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00031955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85261 -0.00065 -0.00163 -0.00059 -0.00222 2.85039 R2 2.06126 -0.00003 -0.00043 0.00010 -0.00034 2.06092 R3 2.06462 0.00037 0.00013 0.00055 0.00068 2.06529 R4 2.06506 0.00045 0.00030 0.00060 0.00090 2.06596 R5 2.64513 -0.00203 -0.00244 -0.00069 -0.00313 2.64200 R6 2.64091 -0.00289 -0.00334 -0.00115 -0.00449 2.63642 R7 2.63114 -0.00264 -0.00436 -0.00096 -0.00532 2.62582 R8 2.04832 0.00040 0.00059 0.00051 0.00110 2.04942 R9 2.63249 0.00005 -0.00010 0.00050 0.00040 2.63290 R10 2.05006 -0.00227 -0.00353 -0.00107 -0.00460 2.04546 R11 2.72166 -0.00240 -0.00297 -0.00369 -0.00666 2.71499 R12 2.62816 0.00022 0.00143 0.00023 0.00166 2.62982 R13 2.79551 0.00070 0.00608 -0.00200 0.00408 2.79959 R14 2.58473 0.00869 0.01118 0.00344 0.01463 2.59936 R15 2.87189 -0.00103 -0.00414 -0.00195 -0.00608 2.86581 R16 2.04356 0.00431 0.00610 0.00393 0.01002 2.05359 R17 2.05659 0.00027 0.00158 0.00018 0.00176 2.05835 R18 2.65026 -0.00637 -0.01097 -0.00293 -0.01386 2.63640 R19 2.64582 -0.00323 0.00000 -0.00174 -0.00171 2.64411 R20 2.64760 0.00014 0.00279 0.00095 0.00375 2.65135 R21 2.58962 -0.00292 -0.00205 -0.00167 -0.00372 2.58591 R22 2.63290 -0.00517 -0.00835 -0.00210 -0.01048 2.62242 R23 2.59826 -0.00137 0.00128 -0.00073 0.00054 2.59880 R24 2.63383 -0.00137 0.00239 -0.00013 0.00222 2.63605 R25 2.04301 0.00019 -0.00009 0.00016 0.00007 2.04308 R26 2.63616 -0.00744 -0.00992 -0.00433 -0.01425 2.62191 R27 2.04797 -0.00030 -0.00147 -0.00006 -0.00153 2.04644 R28 2.04268 0.00117 -0.00023 0.00194 0.00170 2.04439 R29 2.67793 0.00228 0.00349 0.00195 0.00543 2.68336 R30 2.05656 -0.00013 -0.00068 -0.00005 -0.00073 2.05583 R31 2.06750 -0.00018 -0.00098 0.00002 -0.00096 2.06654 R32 2.06856 -0.00032 -0.00155 -0.00012 -0.00166 2.06690 R33 1.82533 0.00102 0.00164 0.00065 0.00229 1.82762 R34 2.31232 0.00208 -0.00153 0.00127 -0.00025 2.31207 R35 2.86383 0.00063 0.00146 0.00127 0.00273 2.86656 R36 2.06967 -0.00122 -0.00354 -0.00031 -0.00385 2.06582 R37 2.04845 0.00185 0.00526 0.00142 0.00667 2.05512 R38 2.06108 -0.00073 -0.00306 -0.00077 -0.00382 2.05726 R39 2.63472 -0.00281 -0.00322 -0.00119 -0.00441 2.63032 R40 2.04797 -0.00010 -0.00016 -0.00000 -0.00016 2.04781 R41 2.04891 0.00007 -0.00021 0.00023 0.00002 2.04892 A1 1.94279 0.00013 0.00059 0.00024 0.00083 1.94362 A2 1.93916 0.00027 0.00114 0.00061 0.00175 1.94091 A3 1.93907 0.00012 0.00105 0.00022 0.00127 1.94034 A4 1.88445 -0.00020 -0.00100 -0.00028 -0.00128 1.88317 A5 1.88252 -0.00013 -0.00078 -0.00020 -0.00098 1.88155 A6 1.87303 -0.00022 -0.00117 -0.00066 -0.00183 1.87120 A7 2.10623 0.00030 0.00019 0.00079 0.00098 2.10721 A8 2.11646 0.00009 0.00118 0.00003 0.00121 2.11767 A9 2.06049 -0.00039 -0.00136 -0.00082 -0.00219 2.05830 A10 2.10849 0.00177 0.00429 0.00232 0.00661 2.11510 A11 2.09212 -0.00107 -0.00369 -0.00149 -0.00518 2.08694 A12 2.08255 -0.00070 -0.00058 -0.00083 -0.00141 2.08114 A13 2.10404 -0.00107 -0.00209 -0.00198 -0.00407 2.09997 A14 2.07884 0.00251 0.01229 0.00646 0.01875 2.09759 A15 2.10025 -0.00144 -0.01016 -0.00446 -0.01462 2.08563 A16 2.09891 0.00453 0.00278 0.00265 0.00542 2.10434 A17 2.08019 -0.00124 -0.00226 -0.00007 -0.00233 2.07786 A18 2.10397 -0.00329 -0.00053 -0.00263 -0.00316 2.10081 A19 2.05922 -0.00188 0.00546 -0.00736 0.00058 2.05980 A20 2.15825 -0.00191 -0.01742 0.00218 -0.01296 2.14529 A21 2.06567 0.00378 -0.00587 0.00539 0.00186 2.06754 A22 1.96223 0.00795 0.02253 0.00743 0.02992 1.99215 A23 1.88618 -0.00197 -0.01223 0.00132 -0.01097 1.87521 A24 1.83979 -0.00097 0.02073 -0.00041 0.02029 1.86008 A25 1.91627 -0.00124 -0.00070 -0.00007 -0.00083 1.91544 A26 1.93067 -0.00296 -0.01714 -0.00096 -0.01814 1.91253 A27 1.92713 -0.00080 -0.01340 -0.00751 -0.02094 1.90619 A28 2.06007 0.00805 0.02118 0.01294 0.03389 2.09396 A29 2.14366 -0.00491 -0.01327 -0.00878 -0.02228 2.12138 A30 2.07845 -0.00308 -0.00718 -0.00340 -0.01070 2.06775 A31 2.10587 -0.00001 0.00153 -0.00099 0.00054 2.10641 A32 2.08184 0.00335 0.00631 0.00610 0.01233 2.09417 A33 2.09494 -0.00332 -0.00744 -0.00481 -0.01233 2.08260 A34 2.09215 0.00131 0.00345 0.00262 0.00607 2.09822 A35 1.99789 -0.00093 -0.00588 -0.00198 -0.00786 1.99004 A36 2.19288 -0.00037 0.00262 -0.00059 0.00204 2.19492 A37 2.08526 -0.00127 -0.00301 -0.00115 -0.00420 2.08106 A38 2.10542 0.00056 0.00201 0.00016 0.00219 2.10761 A39 2.09248 0.00071 0.00100 0.00100 0.00202 2.09451 A40 2.11159 -0.00192 -0.00397 -0.00327 -0.00729 2.10430 A41 2.07788 0.00112 0.00261 0.00227 0.00486 2.08274 A42 2.09327 0.00082 0.00165 0.00118 0.00283 2.09610 A43 2.09233 0.00499 0.00962 0.00647 0.01619 2.10852 A44 2.06687 -0.00022 -0.00082 0.00153 0.00076 2.06763 A45 2.12343 -0.00477 -0.00838 -0.00809 -0.01642 2.10701 A46 2.06506 -0.00112 -0.00191 -0.00023 -0.00214 2.06292 A47 1.85601 -0.00033 -0.00168 -0.00085 -0.00253 1.85348 A48 1.94082 -0.00030 -0.00072 -0.00073 -0.00146 1.93936 A49 1.94474 -0.00051 -0.00311 -0.00088 -0.00400 1.94074 A50 1.90968 0.00037 0.00023 0.00122 0.00146 1.91114 A51 1.90642 0.00011 0.00178 0.00007 0.00185 1.90828 A52 1.90527 0.00064 0.00343 0.00117 0.00460 1.90986 A53 1.89299 -0.00302 -0.00840 -0.00590 -0.01430 1.87869 A54 2.10851 0.00735 0.00647 0.00779 0.01441 2.12292 A55 2.06712 -0.00294 -0.00856 -0.00267 -0.01109 2.05603 A56 2.10235 -0.00415 0.00600 -0.00469 0.00144 2.10379 A57 1.87482 -0.00002 0.02780 -0.00066 0.02709 1.90191 A58 2.02482 -0.00300 -0.03039 -0.00597 -0.03633 1.98849 A59 1.86655 0.00320 0.00444 0.00681 0.01129 1.87784 A60 1.89026 0.00089 -0.00627 0.00021 -0.00613 1.88414 A61 1.87292 -0.00038 0.01015 0.00068 0.01078 1.88370 A62 1.92845 -0.00054 -0.00270 -0.00064 -0.00323 1.92522 A63 2.09702 0.00105 0.00252 0.00084 0.00336 2.10038 A64 2.08521 -0.00028 0.00031 -0.00042 -0.00011 2.08511 A65 2.10093 -0.00076 -0.00282 -0.00042 -0.00324 2.09769 A66 2.11590 -0.00012 -0.00100 -0.00023 -0.00124 2.11467 A67 2.08582 -0.00002 0.00067 -0.00023 0.00043 2.08626 A68 2.08142 0.00014 0.00036 0.00049 0.00085 2.08226 D1 -3.09144 -0.00001 -0.00128 0.00033 -0.00095 -3.09239 D2 0.05270 0.00000 -0.00269 0.00045 -0.00225 0.05045 D3 -0.99057 0.00001 -0.00138 0.00056 -0.00082 -0.99139 D4 2.15357 0.00002 -0.00279 0.00067 -0.00212 2.15145 D5 1.09338 -0.00001 -0.00140 0.00027 -0.00113 1.09225 D6 -2.04567 0.00000 -0.00281 0.00038 -0.00243 -2.04810 D7 -3.13715 -0.00011 0.00026 -0.00059 -0.00033 -3.13749 D8 0.01121 -0.00009 -0.00358 -0.00047 -0.00404 0.00717 D9 0.00198 -0.00012 0.00162 -0.00070 0.00093 0.00290 D10 -3.13285 -0.00010 -0.00221 -0.00058 -0.00279 -3.13563 D11 3.12522 0.00022 0.00660 0.00296 0.00956 3.13478 D12 -0.00586 0.00006 -0.00033 0.00060 0.00027 -0.00559 D13 -0.01390 0.00024 0.00523 0.00307 0.00830 -0.00560 D14 3.13821 0.00007 -0.00171 0.00072 -0.00099 3.13722 D15 0.01622 -0.00011 -0.00707 -0.00208 -0.00915 0.00707 D16 -3.13701 0.00010 0.00524 -0.00037 0.00490 -3.13212 D17 -3.13211 -0.00014 -0.00326 -0.00220 -0.00547 -3.13758 D18 -0.00215 0.00008 0.00905 -0.00050 0.00858 0.00643 D19 3.13536 0.00021 0.00600 0.00614 0.01214 -3.13569 D20 -0.02238 0.00025 0.00564 0.00251 0.00813 -0.01425 D21 0.00555 -0.00004 -0.00640 0.00434 -0.00204 0.00351 D22 3.13099 0.00000 -0.00677 0.00070 -0.00604 3.12495 D23 1.73155 0.00159 -0.08211 0.01181 -0.07041 1.66114 D24 -1.42035 0.00033 -0.25411 0.03566 -0.21834 -1.63869 D25 -1.39367 0.00152 -0.08172 0.01547 -0.06636 -1.46003 D26 1.73762 0.00026 -0.25372 0.03932 -0.21430 1.52332 D27 0.01052 -0.00011 0.00119 -0.00013 0.00106 0.01158 D28 -3.13757 -0.00005 0.00518 -0.00004 0.00513 -3.13244 D29 3.13591 0.00001 0.00085 -0.00372 -0.00285 3.13306 D30 -0.01218 0.00007 0.00484 -0.00363 0.00122 -0.01096 D31 -1.08477 -0.00289 -0.49443 0.04722 -0.44695 -1.53172 D32 1.03290 -0.00074 -0.48953 0.05273 -0.43652 0.59638 D33 3.09364 -0.00313 -0.50053 0.04446 -0.45581 2.63783 D34 2.06657 -0.00166 -0.33006 0.02467 -0.30566 1.76091 D35 -2.09894 0.00048 -0.32516 0.03019 -0.29523 -2.39417 D36 -0.03820 -0.00191 -0.33616 0.02191 -0.31451 -0.35272 D37 3.06722 0.00033 0.18223 -0.01582 0.16688 -3.04909 D38 -0.18339 0.00274 0.25472 -0.01161 0.24392 0.06053 D39 -0.08472 -0.00097 0.01109 0.00804 0.01832 -0.06640 D40 2.94787 0.00145 0.08358 0.01225 0.09535 3.04322 D41 2.29104 -0.00016 -0.37001 0.03918 -0.33076 1.96028 D42 -0.80192 -0.00178 -0.41531 0.02102 -0.39435 -1.19627 D43 0.19065 -0.00206 -0.36893 0.03266 -0.33621 -0.14556 D44 -2.90230 -0.00368 -0.41424 0.01450 -0.39980 2.98108 D45 -1.94056 0.00174 -0.34091 0.04279 -0.29807 -2.23863 D46 1.24967 0.00012 -0.38622 0.02463 -0.36165 0.88801 D47 -3.10102 -0.00119 -0.03784 -0.01324 -0.05144 3.13072 D48 0.00533 -0.00044 -0.01559 -0.00342 -0.01921 -0.01388 D49 -0.00620 0.00030 0.00577 0.00405 0.00983 0.00363 D50 3.10015 0.00106 0.02802 0.01387 0.04206 -3.14098 D51 3.06801 0.00228 0.05396 0.02185 0.07540 -3.13978 D52 -0.10871 0.00231 0.08412 0.01920 0.10300 -0.00571 D53 -0.02446 0.00034 0.00836 0.00308 0.01153 -0.01293 D54 3.08201 0.00038 0.03853 0.00042 0.03914 3.12115 D55 0.03242 -0.00064 -0.01604 -0.00736 -0.02348 0.00894 D56 -3.13218 -0.00036 0.00014 -0.00493 -0.00483 -3.13701 D57 -3.07368 -0.00154 -0.03850 -0.01747 -0.05599 -3.12966 D58 0.04492 -0.00126 -0.02232 -0.01504 -0.03734 0.00758 D59 3.02903 0.00074 0.02455 0.01596 0.04047 3.06950 D60 -0.14758 0.00156 0.04668 0.02580 0.07251 -0.07506 D61 -0.02757 0.00030 0.01193 0.00341 0.01538 -0.01219 D62 3.12187 0.00026 0.01128 0.00243 0.01372 3.13560 D63 3.13979 -0.00001 -0.00618 0.00069 -0.00549 3.13430 D64 0.00604 -0.00005 -0.00683 -0.00029 -0.00714 -0.00110 D65 2.94571 0.00061 0.09339 0.00222 0.09561 3.04131 D66 -0.22043 0.00093 0.11065 0.00486 0.11552 -0.10491 D67 -0.00319 0.00044 0.00231 0.00384 0.00615 0.00296 D68 -3.11279 -0.00028 -0.01340 -0.00277 -0.01623 -3.12902 D69 3.13061 0.00047 0.00296 0.00481 0.00780 3.13841 D70 0.02101 -0.00024 -0.01275 -0.00179 -0.01459 0.00643 D71 0.02947 -0.00070 -0.01251 -0.00707 -0.01969 0.00977 D72 -3.07583 -0.00084 -0.04366 -0.00454 -0.04829 -3.12413 D73 3.13879 0.00002 0.00334 -0.00039 0.00290 -3.14150 D74 0.03349 -0.00012 -0.02781 0.00214 -0.02571 0.00778 D75 -2.99068 -0.00047 -0.07792 -0.00006 -0.07797 -3.06865 D76 -0.91316 -0.00038 -0.07904 0.00049 -0.07855 -0.99171 D77 1.21676 -0.00012 -0.07734 0.00086 -0.07648 1.14028 D78 -1.69188 -0.00082 0.11163 -0.00637 0.10537 -1.58651 D79 0.42504 -0.00168 0.10385 -0.01057 0.09346 0.51850 D80 2.58531 -0.00194 0.08339 -0.01016 0.07328 2.65859 D81 1.34110 0.00233 0.18386 -0.00137 0.18237 1.52347 D82 -2.82516 0.00147 0.17608 -0.00557 0.17046 -2.65470 D83 -0.66490 0.00121 0.15563 -0.00516 0.15029 -0.51461 D84 0.00774 -0.00013 -0.00670 -0.00269 -0.00939 -0.00165 D85 3.13884 0.00003 0.00022 -0.00034 -0.00012 3.13872 D86 -3.12730 -0.00019 -0.01072 -0.00277 -0.01350 -3.14079 D87 0.00380 -0.00003 -0.00380 -0.00043 -0.00423 -0.00043 Item Value Threshold Converged? Maximum Force 0.008692 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 2.896188 0.001800 NO RMS Displacement 0.669343 0.001200 NO Predicted change in Energy=-2.306032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528785 -0.596180 0.744222 2 6 0 0.902199 -0.442133 2.107607 3 6 0 1.297157 -1.258291 3.171815 4 6 0 0.722836 -1.127750 4.430342 5 6 0 -0.271871 -0.178268 4.654486 6 7 0 -0.864266 -0.033769 5.955383 7 6 0 -0.311328 1.000192 6.860903 8 6 0 0.849746 0.522856 7.711723 9 6 0 2.129058 1.035947 7.496171 10 6 0 3.211524 0.614572 8.283071 11 6 0 3.022809 -0.329630 9.282398 12 6 0 1.744173 -0.841656 9.503243 13 6 0 0.671320 -0.417191 8.732626 14 1 0 -0.324211 -0.800617 8.912312 15 1 0 1.592972 -1.569818 10.290421 16 1 0 3.851793 -0.664609 9.890231 17 8 0 4.406629 1.211779 7.957002 18 6 0 5.535569 0.944680 8.775829 19 1 0 6.342319 1.565648 8.392324 20 1 0 5.336901 1.207287 9.818641 21 1 0 5.828151 -0.107462 8.715026 22 8 0 2.338564 1.957471 6.506511 23 1 0 3.263042 2.236972 6.557215 24 1 0 0.004960 1.837494 6.244602 25 1 0 -1.129618 1.318467 7.505517 26 6 0 -2.022324 -0.677441 6.325035 27 8 0 -2.558443 -0.464583 7.404018 28 6 0 -2.646463 -1.637696 5.330349 29 1 0 -3.361996 -1.091505 4.710070 30 1 0 -1.927927 -2.117424 4.669838 31 1 0 -3.197283 -2.386454 5.897030 32 6 0 -0.667701 0.646317 3.605656 33 6 0 -0.086198 0.512653 2.348125 34 1 0 -0.409235 1.162188 1.542310 35 1 0 -1.434744 1.392879 3.774755 36 1 0 1.047164 -1.762365 5.245011 37 1 0 2.067382 -2.005689 3.015927 38 1 0 1.145028 0.147028 0.044391 39 1 0 2.614654 -0.482379 0.793041 40 1 0 1.325691 -1.585577 0.325813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508364 0.000000 3 C 2.526906 1.398086 0.000000 4 C 3.810459 2.428443 1.389523 0.000000 5 C 4.325180 2.816852 2.413837 1.393269 0.000000 6 N 5.761875 4.253532 3.730878 2.457934 1.436713 7 C 6.583936 5.113391 4.614904 3.391940 2.501720 8 C 7.089387 5.686833 4.897287 3.675333 3.331111 9 C 6.972301 5.720710 4.965445 4.007288 3.913305 10 C 7.818681 6.677271 5.770386 4.906402 5.092079 11 C 8.672001 7.482464 6.417126 5.428566 5.682904 12 C 8.765107 7.454124 6.360848 5.182597 5.292917 13 C 8.036286 6.629088 5.658776 4.360872 4.192604 14 H 8.378132 6.923626 5.982608 4.614258 4.303387 15 H 9.595937 8.288985 7.131557 5.940799 6.097361 16 H 9.436658 8.325793 7.212193 6.309934 6.682377 17 O 7.973387 7.016542 6.218366 5.610799 5.892979 18 C 9.106881 8.237508 7.363572 6.807395 7.209219 19 H 9.291775 8.551243 7.789866 7.384463 7.794883 20 H 10.004964 9.046944 8.159589 7.468317 7.748973 21 H 9.069571 8.248333 7.251311 6.742682 7.328252 22 O 6.354593 5.212638 4.748247 4.054584 3.847824 23 H 6.695169 5.705278 5.248095 4.722033 4.685016 24 H 6.204756 4.807958 4.549250 3.549586 2.582325 25 H 7.513194 6.030374 5.595524 4.344222 3.332315 26 C 6.615320 5.137597 4.615099 3.365790 2.470626 27 O 7.815090 6.326809 5.779893 4.477648 3.587522 28 C 6.288881 4.940490 4.511691 3.524519 2.867997 29 H 6.316094 5.037643 4.909353 4.094559 3.222726 30 H 5.447339 4.169081 3.658326 2.839605 2.550115 31 H 7.217494 5.911502 5.375828 4.370679 3.870146 32 C 3.815254 2.427645 2.770635 2.400211 1.391641 33 C 2.531835 1.395132 2.393404 2.771477 2.414777 34 H 2.735823 2.147852 3.380204 3.855662 3.391361 35 H 4.682200 3.407045 3.854286 3.382087 2.143526 36 H 4.674297 3.406953 2.148192 1.082410 2.144280 37 H 2.727168 2.151140 1.084505 2.139895 3.390641 38 H 1.090592 2.159384 3.432033 4.586924 4.833880 39 H 1.092906 2.159214 2.827791 4.150354 4.830659 40 H 1.093261 2.159074 2.864901 4.173751 4.823912 6 7 8 9 10 6 N 0.000000 7 C 1.481480 0.000000 8 C 2.516426 1.516522 0.000000 9 C 3.532465 2.521969 1.395121 0.000000 10 C 4.738200 3.818606 2.431634 1.403033 0.000000 11 C 5.125029 4.329958 2.813531 2.419545 1.387727 12 C 4.477047 3.820923 2.423105 2.775224 2.400529 13 C 3.196580 2.545176 1.399203 2.401131 2.778357 14 H 3.102120 2.729718 2.138030 3.375937 3.860068 15 H 5.214405 4.689659 3.403139 3.858139 3.379457 16 H 6.174318 5.411096 3.894644 3.404589 2.151560 17 O 5.774098 4.848228 3.631279 2.330367 1.375228 18 C 7.061881 6.152742 4.823608 3.640079 2.398535 19 H 7.773783 6.850986 5.631962 4.339959 3.273891 20 H 7.410766 6.379153 5.004209 3.964023 2.688217 21 H 7.239441 6.508293 5.117463 4.059099 2.748574 22 O 3.811417 2.839702 2.393164 1.368402 2.391986 23 H 4.749015 3.794466 3.177275 1.900006 2.369264 24 H 2.083466 1.086711 2.143451 2.592430 3.991609 25 H 2.074094 1.089231 2.143222 3.270913 4.466046 26 C 1.375520 2.455425 3.407698 4.641253 5.735535 27 O 2.270326 2.736798 3.561667 4.922677 5.935472 28 C 2.477796 3.841081 4.749990 5.885979 6.935942 29 H 2.984671 4.278767 5.418012 6.514605 7.673864 30 H 2.669386 4.139286 4.892813 5.864387 6.850782 31 H 3.313834 4.552708 5.304304 6.529929 7.468075 32 C 2.454052 3.293761 4.379232 4.807263 6.076808 33 C 3.730453 4.544617 5.444656 5.628817 6.790357 34 H 4.594842 5.321960 6.328936 6.473587 7.671221 35 H 2.667566 3.307654 4.634172 5.164980 6.520619 36 H 2.673245 3.476827 3.368364 3.750835 4.423131 37 H 4.596023 5.429311 5.470528 5.415528 5.993132 38 H 6.245780 7.022371 7.682214 7.568852 8.506753 39 H 6.241307 6.897705 7.210656 6.890070 7.593425 40 H 6.236672 7.216192 7.695692 7.676706 8.468469 11 12 13 14 15 11 C 0.000000 12 C 1.394939 0.000000 13 C 2.416489 1.387456 0.000000 14 H 3.400197 2.151533 1.081843 0.000000 15 H 2.144438 1.082927 2.145860 2.483232 0.000000 16 H 1.081150 2.150155 3.393622 4.291134 2.466137 17 O 2.459181 3.700828 4.148212 5.229072 4.593342 18 C 2.862593 4.253799 5.051482 6.115694 4.915360 19 H 3.924724 5.307749 6.017282 7.093111 5.999185 20 H 2.829256 4.147931 5.058260 6.074644 4.685285 21 H 2.870751 4.223648 5.166154 6.194428 4.749431 22 O 3.661224 4.143526 3.657090 4.526069 5.226437 23 H 3.751237 4.523715 4.300467 5.257549 5.587273 24 H 4.799171 4.563053 3.423143 3.766254 5.522700 25 H 4.807929 4.112872 2.785980 2.668009 4.848750 26 C 5.858356 4.930971 3.622146 3.097219 5.439760 27 O 5.890408 4.802233 3.492681 2.716554 5.175627 28 C 7.033518 6.109371 4.906405 4.350174 6.525314 29 H 7.890018 7.007846 5.736140 5.193419 7.478022 30 H 6.998694 6.202719 5.114014 4.722762 6.654890 31 H 7.374333 6.309450 5.185045 4.456607 6.550978 32 C 6.840887 6.543144 5.404614 5.511098 7.396484 33 C 7.645882 7.508671 6.496176 6.698499 8.380714 34 H 8.597291 8.486991 7.440611 7.627369 9.380945 35 H 7.291841 6.922011 5.682636 5.695543 7.771650 36 H 4.717668 4.412037 3.756888 4.031714 5.078497 37 H 6.556727 6.598842 6.095323 6.476054 7.302966 38 H 9.438964 9.529237 8.719414 9.038624 10.398526 39 H 8.500535 8.760961 8.174216 8.640646 9.613874 40 H 9.202066 9.217037 8.512804 8.778742 9.968204 16 17 18 19 20 16 H 0.000000 17 O 2.750645 0.000000 18 C 2.582015 1.419974 0.000000 19 H 3.663399 2.015348 1.087899 0.000000 20 H 2.390536 2.081136 1.093567 1.781479 0.000000 21 H 2.365905 2.082240 1.093757 1.779833 1.785457 22 O 4.540343 2.633794 4.049245 4.442957 4.530232 23 H 4.458115 2.078031 3.428796 3.646951 3.999755 24 H 5.860824 4.764296 6.147509 6.696920 6.449846 25 H 5.868041 5.555650 6.795449 7.528437 6.868680 26 C 6.871392 6.896658 8.109218 8.903504 8.361559 27 O 6.878400 7.185277 8.329521 9.182710 8.423895 28 C 7.997922 8.047665 9.245845 10.021742 9.590244 29 H 8.891291 8.729216 9.992152 10.714159 10.346630 30 H 7.922648 7.875001 9.052040 9.788713 9.504820 31 H 8.282504 8.660845 9.779910 10.623070 10.056157 32 C 7.851129 6.708411 8.080858 8.538018 8.658585 33 C 8.589359 7.220372 8.550222 8.886337 9.257490 34 H 9.548891 8.021426 9.365458 9.626472 10.075602 35 H 8.341449 7.186488 8.590511 9.046242 9.078445 36 H 5.536161 5.242750 6.319853 7.001423 6.938210 37 H 7.227632 6.343374 7.342307 7.741782 8.203041 38 H 10.243334 8.624451 9.805667 9.935407 10.687933 39 H 9.182733 7.576522 8.619347 8.708560 9.577424 40 H 9.935163 8.692089 9.773845 10.008266 10.677250 21 22 23 24 25 21 H 0.000000 22 O 4.617218 0.000000 23 H 4.090514 0.967136 0.000000 24 H 6.617810 2.351319 3.297333 0.000000 25 H 7.204633 3.665327 4.586762 1.773856 0.000000 26 C 8.225989 5.098337 6.040100 3.231292 2.484775 27 O 8.495954 5.536474 6.473420 3.635223 2.287162 28 C 9.252931 6.257721 7.172204 4.465742 3.971280 29 H 10.073074 6.709683 7.640801 4.719133 4.313467 30 H 8.975536 6.179085 7.033429 4.675181 4.525894 31 H 9.725912 7.063055 7.971682 5.311958 4.537500 32 C 8.298791 4.378552 5.166491 2.972441 3.984227 33 C 8.712147 5.025848 5.648640 4.116558 5.323228 34 H 9.589831 5.729413 6.307936 4.768558 6.008594 35 H 8.911057 4.692452 5.524832 2.893194 3.743958 36 H 6.134944 4.134764 4.756752 3.878706 4.397702 37 H 7.087057 5.288134 5.654247 5.426600 6.436399 38 H 9.857805 6.816248 7.160358 6.526871 7.887628 39 H 8.557159 6.218749 6.406324 6.473935 7.894298 40 H 9.635137 7.195841 7.562776 6.963750 8.124663 26 27 28 29 30 26 C 0.000000 27 O 1.223493 0.000000 28 C 1.516917 2.384123 0.000000 29 H 2.138757 2.880292 1.093187 0.000000 30 H 2.195937 3.256559 1.087524 1.763713 0.000000 31 H 2.117650 2.524424 1.088654 1.764340 1.785956 32 C 3.313964 4.385950 3.479480 3.391014 3.218528 33 C 4.580472 5.712184 4.480248 4.345452 3.962275 34 H 5.372220 6.451751 5.214765 4.881867 4.779510 35 H 3.336976 4.228997 3.615594 3.280439 3.656041 36 H 3.430053 4.398403 3.696716 4.491871 3.050911 37 H 5.425876 6.559619 5.264248 5.760555 4.325552 38 H 7.082256 8.261590 6.745517 6.604225 5.997129 39 H 7.220981 8.394419 7.042817 7.171784 6.191766 40 H 6.929977 8.151326 6.389531 6.437408 5.453388 31 32 33 34 35 31 H 0.000000 32 C 4.565838 0.000000 33 C 5.538808 1.391904 0.000000 34 H 6.271335 2.142504 1.084244 0.000000 35 H 4.679097 1.083653 2.151429 2.467529 0.000000 36 H 4.339348 3.380828 3.853851 4.938026 4.275171 37 H 6.013520 3.855074 3.380224 4.282596 4.938722 38 H 7.715411 4.027144 2.637572 2.385381 4.703507 39 H 7.965852 4.467507 3.271540 3.522770 5.367014 40 H 7.220606 4.439858 3.238170 3.469877 5.327889 36 37 38 39 40 36 H 0.000000 37 H 2.463507 0.000000 38 H 5.540921 3.783511 0.000000 39 H 4.890340 2.749764 1.765342 0.000000 40 H 4.930248 2.821934 1.764585 1.759765 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.093564 3.432169 0.559746 2 6 0 3.308122 2.167822 0.315473 3 6 0 2.348284 1.734080 1.234834 4 6 0 1.622803 0.568323 1.021616 5 6 0 1.846609 -0.200811 -0.118359 6 7 0 1.094501 -1.403243 -0.347787 7 6 0 -0.113863 -1.316242 -1.200471 8 6 0 -1.380412 -0.958943 -0.446795 9 6 0 -1.999047 0.271909 -0.667379 10 6 0 -3.178401 0.612541 0.012028 11 6 0 -3.739588 -0.270968 0.923218 12 6 0 -3.125811 -1.504169 1.143095 13 6 0 -1.965574 -1.846036 0.463381 14 1 0 -1.496385 -2.808178 0.620001 15 1 0 -3.568881 -2.199601 1.845088 16 1 0 -4.645088 -0.015121 1.455663 17 8 0 -3.673153 1.853822 -0.313077 18 6 0 -4.928615 2.238354 0.227548 19 1 0 -5.163554 3.206458 -0.209603 20 1 0 -5.708634 1.519174 -0.037480 21 1 0 -4.877616 2.335173 1.315817 22 8 0 -1.453790 1.162726 -1.551497 23 1 0 -2.054796 1.917781 -1.615016 24 1 0 0.080743 -0.569922 -1.966027 25 1 0 -0.232317 -2.290986 -1.671923 26 6 0 1.540338 -2.647744 0.032345 27 8 0 0.926956 -3.665619 -0.258565 28 6 0 2.849557 -2.727982 0.794280 29 1 0 3.668816 -2.851422 0.081094 30 1 0 3.061915 -1.850158 1.400117 31 1 0 2.812408 -3.618495 1.419399 32 6 0 2.793082 0.224715 -1.045603 33 6 0 3.514234 1.395123 -0.827702 34 1 0 4.249461 1.709555 -1.559930 35 1 0 2.966462 -0.363862 -1.938811 36 1 0 0.877302 0.252240 1.739900 37 1 0 2.162494 2.317418 2.130015 38 1 0 4.761647 3.652084 -0.273737 39 1 0 3.429970 4.290157 0.693698 40 1 0 4.702772 3.350127 1.463822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4085024 0.2124472 0.1570895 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1646.9572881904 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.03D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.77D-07 NBFU= 679 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999313 0.001256 -0.005874 -0.036563 Ang= 4.25 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.992370 -0.074843 0.032305 0.092499 Ang= -14.16 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) = -939.964335329 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0041 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 -0.000198269 0.000132883 0.000405704 2 6 0.000001459 -0.000161888 0.000238668 3 6 -0.000840116 0.000898509 0.000246176 4 6 0.001416141 -0.000041557 -0.000881511 5 6 0.000345398 0.000083059 0.001700736 6 7 -0.000859619 0.000832934 -0.000133283 7 6 0.000466191 -0.002532144 -0.000435783 8 6 0.002523915 0.001811029 -0.002445460 9 6 -0.002421173 -0.000413378 -0.001478430 10 6 0.000457409 -0.001591218 0.001689444 11 6 0.000677238 0.001584789 -0.001023390 12 6 -0.002536673 -0.000145087 -0.000383373 13 6 0.001730251 0.000284882 0.000002869 14 1 -0.000632742 -0.000768754 0.000275911 15 1 -0.000119355 -0.000023866 -0.000025970 16 1 0.000128714 0.000009621 0.000126013 17 8 -0.000688279 0.000493093 -0.000167310 18 6 0.000717619 -0.000462187 0.000485284 19 1 -0.000052502 -0.000009272 -0.000195391 20 1 -0.000105744 0.000172272 0.000001136 21 1 -0.000108598 -0.000089651 -0.000100507 22 8 -0.000255088 0.000379821 0.001202639 23 1 0.000410605 -0.000558357 -0.000358998 24 1 0.000021749 0.001034262 0.000162292 25 1 -0.000228600 -0.000424962 -0.000326709 26 6 -0.000637668 0.002101712 -0.000720535 27 8 0.000550041 -0.001259420 0.001162091 28 6 -0.000225738 -0.000578663 0.000691612 29 1 0.000153903 0.000193109 -0.000102859 30 1 0.000128795 -0.000359908 0.000022407 31 1 0.000004986 0.000048720 -0.000257880 32 6 0.000431407 -0.000080503 -0.000570519 33 6 -0.000022454 -0.000270499 0.000826817 34 1 -0.000076256 0.000046585 -0.000109274 35 1 -0.000104063 0.000058010 0.000066810 36 1 -0.000405093 -0.000160039 0.000696084 37 1 0.000191472 -0.000130323 -0.000075655 38 1 -0.000006889 0.000057864 -0.000077025 39 1 0.000176854 0.000008644 -0.000031483 40 1 -0.000009228 -0.000170121 -0.000101348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536673 RMS 0.000804102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003156238 RMS 0.000651278 Search for a local minimum. Step number 12 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 DE= -5.18D-04 DEPred=-2.31D-03 R= 2.25D-01 Trust test= 2.25D-01 RLast= 6.06D-01 DXMaxT set to 1.20D+00 ITU= 0 -1 1 1 1 1 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00469 0.00626 0.00826 0.00960 Eigenvalues --- 0.01502 0.01602 0.01894 0.01915 0.01980 Eigenvalues --- 0.02054 0.02193 0.02416 0.02622 0.02693 Eigenvalues --- 0.02757 0.02797 0.02824 0.02833 0.02838 Eigenvalues --- 0.02839 0.02846 0.02846 0.02851 0.02854 Eigenvalues --- 0.02864 0.02894 0.02907 0.04122 0.06600 Eigenvalues --- 0.06786 0.06848 0.07078 0.07134 0.07562 Eigenvalues --- 0.10108 0.10194 0.10670 0.13516 0.15758 Eigenvalues --- 0.15881 0.15966 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16010 0.16027 0.16096 0.16433 Eigenvalues --- 0.16494 0.22008 0.22097 0.22458 0.22946 Eigenvalues --- 0.23110 0.23956 0.24309 0.24745 0.24844 Eigenvalues --- 0.24949 0.24990 0.25050 0.25157 0.25349 Eigenvalues --- 0.27065 0.29220 0.30148 0.31285 0.31961 Eigenvalues --- 0.31988 0.32050 0.32072 0.32082 0.32187 Eigenvalues --- 0.32197 0.32219 0.32221 0.32321 0.32469 Eigenvalues --- 0.32849 0.33253 0.33302 0.33326 0.33347 Eigenvalues --- 0.33471 0.33586 0.34481 0.35551 0.41487 Eigenvalues --- 0.43108 0.43321 0.49377 0.49915 0.50215 Eigenvalues --- 0.50363 0.50449 0.50856 0.52194 0.53328 Eigenvalues --- 0.54748 0.55198 0.56163 0.56364 0.56512 Eigenvalues --- 0.56644 0.56825 0.57623 1.01312 RFO step: Lambda=-5.51478698D-04 EMin= 9.96942875D-04 Quartic linear search produced a step of 0.32529. Iteration 1 RMS(Cart)= 0.12003654 RMS(Int)= 0.00228514 Iteration 2 RMS(Cart)= 0.00520994 RMS(Int)= 0.00021238 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00021235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85039 -0.00020 -0.00003 -0.00022 -0.00025 2.85015 R2 2.06092 0.00009 0.00008 0.00030 0.00038 2.06130 R3 2.06529 0.00018 0.00016 0.00028 0.00045 2.06574 R4 2.06596 0.00019 0.00016 0.00030 0.00047 2.06643 R5 2.64200 -0.00049 0.00002 -0.00044 -0.00042 2.64158 R6 2.63642 -0.00024 -0.00004 0.00023 0.00019 2.63661 R7 2.62582 -0.00075 0.00013 0.00003 0.00016 2.62598 R8 2.04942 0.00024 0.00011 0.00056 0.00066 2.05008 R9 2.63290 0.00012 0.00017 0.00122 0.00140 2.63430 R10 2.04546 0.00050 0.00001 0.00083 0.00084 2.04629 R11 2.71499 -0.00177 -0.00090 -0.00280 -0.00370 2.71130 R12 2.62982 -0.00028 -0.00007 0.00003 -0.00004 2.62978 R13 2.79959 -0.00270 -0.00127 -0.00854 -0.00980 2.78979 R14 2.59936 0.00017 -0.00001 -0.00163 -0.00164 2.59771 R15 2.86581 -0.00177 -0.00021 -0.00293 -0.00315 2.86266 R16 2.05359 0.00071 0.00066 0.00153 0.00219 2.05577 R17 2.05835 -0.00015 -0.00010 0.00102 0.00091 2.05926 R18 2.63640 -0.00202 0.00017 -0.00258 -0.00241 2.63398 R19 2.64411 -0.00003 -0.00056 -0.00075 -0.00130 2.64281 R20 2.65135 0.00112 0.00003 0.00214 0.00217 2.65351 R21 2.58591 -0.00071 -0.00034 -0.00019 -0.00053 2.58538 R22 2.62242 -0.00126 0.00015 -0.00083 -0.00067 2.62175 R23 2.59880 -0.00017 -0.00037 0.00042 0.00005 2.59885 R24 2.63605 0.00067 -0.00030 0.00120 0.00091 2.63696 R25 2.04308 0.00017 0.00006 0.00003 0.00010 2.04317 R26 2.62191 -0.00213 -0.00041 -0.00227 -0.00267 2.61924 R27 2.04644 0.00001 0.00013 0.00011 0.00024 2.04667 R28 2.04439 0.00090 0.00065 0.00201 0.00266 2.04705 R29 2.68336 0.00054 0.00028 0.00109 0.00137 2.68473 R30 2.05583 0.00002 0.00005 0.00033 0.00039 2.05622 R31 2.06654 0.00006 0.00011 -0.00003 0.00008 2.06662 R32 2.06690 0.00006 0.00012 0.00009 0.00021 2.06711 R33 1.82762 0.00021 0.00005 0.00076 0.00081 1.82843 R34 2.31207 0.00056 0.00057 -0.00053 0.00004 2.31211 R35 2.86656 0.00018 0.00027 0.00174 0.00201 2.86857 R36 2.06582 0.00005 0.00026 0.00011 0.00037 2.06620 R37 2.05512 0.00023 -0.00007 0.00017 0.00009 2.05522 R38 2.05726 -0.00017 0.00006 -0.00014 -0.00008 2.05718 R39 2.63032 -0.00081 -0.00006 -0.00079 -0.00085 2.62947 R40 2.04781 0.00012 0.00002 0.00028 0.00029 2.04810 R41 2.04892 0.00013 0.00010 0.00028 0.00038 2.04930 A1 1.94362 0.00003 0.00002 0.00019 0.00021 1.94383 A2 1.94091 0.00004 0.00008 -0.00001 0.00008 1.94099 A3 1.94034 0.00004 -0.00003 0.00022 0.00018 1.94052 A4 1.88317 -0.00004 0.00001 -0.00016 -0.00015 1.88302 A5 1.88155 -0.00003 0.00002 -0.00011 -0.00010 1.88145 A6 1.87120 -0.00004 -0.00010 -0.00015 -0.00025 1.87095 A7 2.10721 -0.00009 0.00024 -0.00023 0.00001 2.10722 A8 2.11767 -0.00002 -0.00011 0.00007 -0.00004 2.11763 A9 2.05830 0.00011 -0.00013 0.00016 0.00003 2.05833 A10 2.11510 0.00010 0.00032 0.00036 0.00068 2.11578 A11 2.08694 -0.00010 -0.00011 -0.00037 -0.00049 2.08645 A12 2.08114 -0.00000 -0.00021 0.00002 -0.00019 2.08095 A13 2.09997 -0.00032 -0.00043 -0.00108 -0.00150 2.09846 A14 2.09759 0.00079 0.00086 0.00382 0.00468 2.10226 A15 2.08563 -0.00047 -0.00042 -0.00275 -0.00317 2.08246 A16 2.10434 -0.00052 0.00058 -0.00111 -0.00056 2.10378 A17 2.07786 0.00025 0.00021 0.00078 0.00098 2.07884 A18 2.10081 0.00026 -0.00080 0.00014 -0.00068 2.10012 A19 2.05980 -0.00256 -0.00214 -0.01111 -0.01480 2.04500 A20 2.14529 0.00248 0.00321 0.01223 0.01397 2.15926 A21 2.06754 0.00018 0.00311 0.00801 0.00962 2.07715 A22 1.99215 -0.00248 0.00012 -0.00598 -0.00587 1.98629 A23 1.87521 0.00140 0.00165 0.00743 0.00909 1.88430 A24 1.86008 0.00002 -0.00224 -0.00389 -0.00613 1.85395 A25 1.91544 0.00055 0.00003 0.00350 0.00353 1.91897 A26 1.91253 0.00090 0.00141 0.00204 0.00343 1.91596 A27 1.90619 -0.00038 -0.00110 -0.00328 -0.00436 1.90183 A28 2.09396 0.00279 0.00199 0.01108 0.01307 2.10702 A29 2.12138 -0.00316 -0.00159 -0.01155 -0.01314 2.10824 A30 2.06775 0.00037 -0.00042 0.00050 0.00008 2.06784 A31 2.10641 -0.00077 -0.00048 -0.00217 -0.00265 2.10376 A32 2.09417 0.00096 0.00132 0.00337 0.00469 2.09886 A33 2.08260 -0.00019 -0.00084 -0.00120 -0.00204 2.08056 A34 2.09822 0.00035 0.00050 0.00139 0.00188 2.10010 A35 1.99004 -0.00027 -0.00005 -0.00162 -0.00167 1.98836 A36 2.19492 -0.00009 -0.00046 0.00024 -0.00022 2.19470 A37 2.08106 -0.00008 -0.00008 0.00006 -0.00002 2.08103 A38 2.10761 0.00002 -0.00015 -0.00014 -0.00028 2.10732 A39 2.09451 0.00006 0.00023 0.00009 0.00032 2.09482 A40 2.10430 -0.00052 -0.00068 -0.00242 -0.00310 2.10121 A41 2.08274 0.00039 0.00047 0.00174 0.00221 2.08496 A42 2.09610 0.00013 0.00021 0.00069 0.00090 2.09700 A43 2.10852 0.00065 0.00116 0.00271 0.00387 2.11239 A44 2.06763 0.00010 0.00060 0.00228 0.00286 2.07049 A45 2.10701 -0.00075 -0.00177 -0.00502 -0.00680 2.10021 A46 2.06292 -0.00012 0.00012 0.00286 0.00297 2.06590 A47 1.85348 -0.00021 -0.00011 0.00043 0.00032 1.85380 A48 1.93936 -0.00012 -0.00017 -0.00102 -0.00119 1.93817 A49 1.94074 -0.00016 0.00003 -0.00098 -0.00095 1.93979 A50 1.91114 0.00015 0.00037 0.00013 0.00051 1.91164 A51 1.90828 0.00011 -0.00016 0.00037 0.00021 1.90849 A52 1.90986 0.00022 0.00003 0.00107 0.00110 1.91097 A53 1.87869 -0.00023 -0.00107 0.00078 -0.00029 1.87840 A54 2.12292 0.00001 0.00193 -0.00395 -0.00204 2.12088 A55 2.05603 0.00033 0.00004 0.00259 0.00261 2.05864 A56 2.10379 -0.00031 -0.00209 0.00150 -0.00060 2.10319 A57 1.90191 -0.00024 -0.00305 -0.00053 -0.00357 1.89834 A58 1.98849 0.00007 0.00114 0.00190 0.00304 1.99153 A59 1.87784 0.00030 0.00178 -0.00024 0.00154 1.87937 A60 1.88414 0.00006 0.00068 -0.00020 0.00049 1.88463 A61 1.88370 0.00004 -0.00082 0.00069 -0.00013 1.88357 A62 1.92522 -0.00023 0.00010 -0.00165 -0.00156 1.92365 A63 2.10038 -0.00020 0.00002 -0.00053 -0.00051 2.09988 A64 2.08511 0.00004 -0.00017 -0.00016 -0.00033 2.08478 A65 2.09769 0.00015 0.00015 0.00068 0.00083 2.09852 A66 2.11467 0.00005 0.00002 0.00028 0.00030 2.11497 A67 2.08626 -0.00002 -0.00014 -0.00007 -0.00021 2.08605 A68 2.08226 -0.00003 0.00012 -0.00021 -0.00009 2.08217 D1 -3.09239 0.00002 0.00024 0.00053 0.00076 -3.09163 D2 0.05045 -0.00000 0.00042 -0.00036 0.00006 0.05051 D3 -0.99139 0.00001 0.00032 0.00044 0.00077 -0.99063 D4 2.15145 -0.00001 0.00050 -0.00044 0.00006 2.15151 D5 1.09225 0.00001 0.00023 0.00039 0.00062 1.09287 D6 -2.04810 -0.00001 0.00041 -0.00049 -0.00008 -2.04818 D7 -3.13749 -0.00001 -0.00022 -0.00014 -0.00036 -3.13784 D8 0.00717 -0.00001 0.00021 -0.00011 0.00010 0.00727 D9 0.00290 0.00001 -0.00039 0.00072 0.00032 0.00322 D10 -3.13563 0.00001 0.00004 0.00075 0.00078 -3.13485 D11 3.13478 0.00004 0.00029 0.00163 0.00192 3.13670 D12 -0.00559 0.00001 0.00023 0.00071 0.00094 -0.00464 D13 -0.00560 0.00002 0.00047 0.00077 0.00124 -0.00436 D14 3.13722 -0.00001 0.00041 -0.00015 0.00026 3.13748 D15 0.00707 -0.00000 0.00004 -0.00003 0.00001 0.00708 D16 -3.13212 -0.00005 -0.00064 -0.00041 -0.00105 -3.13317 D17 -3.13758 0.00000 -0.00039 -0.00006 -0.00045 -3.13802 D18 0.00643 -0.00005 -0.00107 -0.00044 -0.00151 0.00491 D19 -3.13569 0.00023 0.00139 0.00854 0.00993 -3.12575 D20 -0.01425 -0.00005 0.00024 -0.00214 -0.00190 -0.01615 D21 0.00351 0.00028 0.00207 0.00893 0.01100 0.01451 D22 3.12495 0.00000 0.00092 -0.00176 -0.00084 3.12411 D23 1.66114 -0.00077 0.01212 -0.04914 -0.03688 1.62426 D24 -1.63869 -0.00005 0.03736 0.01936 0.05659 -1.58210 D25 -1.46003 -0.00049 0.01327 -0.03833 -0.02492 -1.48495 D26 1.52332 0.00023 0.03851 0.03018 0.06855 1.59187 D27 0.01158 0.00009 -0.00016 0.00362 0.00346 0.01504 D28 -3.13244 0.00008 -0.00054 0.00288 0.00234 -3.13010 D29 3.13306 -0.00020 -0.00129 -0.00706 -0.00835 3.12471 D30 -0.01096 -0.00021 -0.00167 -0.00780 -0.00947 -0.02043 D31 -1.53172 0.00036 0.06549 0.03911 0.10433 -1.42740 D32 0.59638 0.00046 0.06680 0.04507 0.11158 0.70796 D33 2.63783 0.00073 0.06522 0.04298 0.10788 2.74571 D34 1.76091 -0.00056 0.04135 -0.02677 0.01489 1.77580 D35 -2.39417 -0.00045 0.04265 -0.02082 0.02214 -2.37203 D36 -0.35272 -0.00018 0.04107 -0.02291 0.01844 -0.33427 D37 -3.04909 -0.00103 -0.02344 -0.05138 -0.07540 -3.12448 D38 0.06053 -0.00017 -0.02930 -0.04652 -0.07643 -0.01589 D39 -0.06640 -0.00054 0.00123 0.01578 0.01761 -0.04879 D40 3.04322 0.00032 -0.00463 0.02064 0.01658 3.05980 D41 1.96028 0.00042 0.05022 0.01873 0.06896 2.02924 D42 -1.19627 0.00054 0.04886 0.02105 0.06991 -1.12636 D43 -0.14556 -0.00010 0.04799 0.01065 0.05865 -0.08690 D44 2.98108 0.00002 0.04663 0.01297 0.05960 3.04069 D45 -2.23863 -0.00054 0.04845 0.01126 0.05970 -2.17892 D46 0.88801 -0.00042 0.04709 0.01357 0.06065 0.94867 D47 3.13072 -0.00002 -0.00059 0.00121 0.00061 3.13134 D48 -0.01388 0.00009 0.00040 0.00377 0.00418 -0.00970 D49 0.00363 -0.00011 0.00074 -0.00093 -0.00020 0.00343 D50 -3.14098 0.00001 0.00173 0.00163 0.00337 -3.13760 D51 -3.13978 0.00007 0.00151 0.00197 0.00350 -3.13629 D52 -0.00571 0.00008 -0.00238 -0.00131 -0.00371 -0.00942 D53 -0.01293 0.00021 0.00018 0.00435 0.00454 -0.00839 D54 3.12115 0.00022 -0.00370 0.00106 -0.00267 3.11848 D55 0.00894 -0.00009 -0.00080 -0.00335 -0.00415 0.00479 D56 -3.13701 -0.00007 -0.00163 -0.00342 -0.00505 3.14112 D57 -3.12966 -0.00020 -0.00179 -0.00591 -0.00769 -3.13735 D58 0.00758 -0.00018 -0.00263 -0.00598 -0.00860 -0.00102 D59 3.06950 0.00059 0.00270 0.02860 0.03129 3.10079 D60 -0.07506 0.00070 0.00368 0.03113 0.03481 -0.04026 D61 -0.01219 0.00018 -0.00009 0.00418 0.00410 -0.00809 D62 3.13560 0.00007 -0.00035 0.00173 0.00138 3.13697 D63 3.13430 0.00015 0.00085 0.00427 0.00512 3.13942 D64 -0.00110 0.00005 0.00059 0.00182 0.00241 0.00130 D65 3.04131 0.00024 -0.00873 0.01299 0.00425 3.04557 D66 -0.10491 0.00027 -0.00962 0.01291 0.00329 -0.10162 D67 0.00296 -0.00007 0.00102 -0.00078 0.00023 0.00319 D68 -3.12902 -0.00013 0.00043 -0.00245 -0.00202 -3.13105 D69 3.13841 0.00003 0.00128 0.00165 0.00293 3.14134 D70 0.00643 -0.00003 0.00069 -0.00002 0.00067 0.00710 D71 0.00977 -0.00012 -0.00107 -0.00355 -0.00462 0.00515 D72 -3.12413 -0.00014 0.00291 -0.00023 0.00266 -3.12147 D73 -3.14150 -0.00006 -0.00048 -0.00187 -0.00235 3.13934 D74 0.00778 -0.00008 0.00350 0.00146 0.00494 0.01272 D75 -3.06865 -0.00019 0.00787 -0.00725 0.00062 -3.06803 D76 -0.99171 -0.00019 0.00816 -0.00739 0.00077 -0.99094 D77 1.14028 -0.00010 0.00811 -0.00742 0.00069 1.14097 D78 -1.58651 -0.00021 -0.01334 0.02716 0.01382 -1.57270 D79 0.51850 -0.00026 -0.01389 0.02779 0.01388 0.53239 D80 2.65859 -0.00029 -0.01173 0.02676 0.01502 2.67361 D81 1.52347 0.00065 -0.01910 0.03186 0.01277 1.53625 D82 -2.65470 0.00059 -0.01965 0.03249 0.01284 -2.64186 D83 -0.51461 0.00057 -0.01749 0.03146 0.01398 -0.50063 D84 -0.00165 -0.00007 -0.00020 -0.00297 -0.00317 -0.00481 D85 3.13872 -0.00005 -0.00013 -0.00205 -0.00219 3.13653 D86 -3.14079 -0.00006 0.00018 -0.00222 -0.00204 3.14036 D87 -0.00043 -0.00004 0.00025 -0.00130 -0.00106 -0.00148 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.480983 0.001800 NO RMS Displacement 0.122174 0.001200 NO Predicted change in Energy=-3.506441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646478 -0.651417 0.869151 2 6 0 0.966166 -0.471972 2.203221 3 6 0 1.300228 -1.284485 3.290533 4 6 0 0.676801 -1.130962 4.522919 5 6 0 -0.308232 -0.159709 4.695086 6 7 0 -0.942441 0.017440 5.969811 7 6 0 -0.360326 1.025180 6.878129 8 6 0 0.837252 0.524966 7.659397 9 6 0 2.095852 1.095112 7.475935 10 6 0 3.200827 0.636624 8.211149 11 6 0 3.053684 -0.395318 9.126703 12 6 0 1.793779 -0.964871 9.314959 13 6 0 0.702588 -0.507621 8.592920 14 1 0 -0.278607 -0.937730 8.753218 15 1 0 1.672821 -1.764010 10.035896 16 1 0 3.900780 -0.756433 9.693287 17 8 0 4.374175 1.293267 7.922363 18 6 0 5.526515 0.987718 8.695111 19 1 0 6.308223 1.664150 8.355494 20 1 0 5.339629 1.150415 9.760278 21 1 0 5.846621 -0.045848 8.534434 22 8 0 2.267967 2.110684 6.575518 23 1 0 3.192918 2.390670 6.622985 24 1 0 -0.079602 1.891235 6.282646 25 1 0 -1.155924 1.310973 7.565751 26 6 0 -2.088461 -0.639755 6.349803 27 8 0 -2.605539 -0.444751 7.441404 28 6 0 -2.726802 -1.590828 5.353691 29 1 0 -3.446791 -1.034246 4.747619 30 1 0 -2.019452 -2.068957 4.679995 31 1 0 -3.275018 -2.342541 5.918903 32 6 0 -0.642235 0.663124 3.623639 33 6 0 -0.012521 0.504148 2.393057 34 1 0 -0.288896 1.151315 1.567943 35 1 0 -1.399690 1.427187 3.754446 36 1 0 0.950866 -1.762179 5.358994 37 1 0 2.062282 -2.047738 3.173786 38 1 0 1.307449 0.092283 0.146797 39 1 0 2.731604 -0.558227 0.962854 40 1 0 1.441852 -1.640952 0.451167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508233 0.000000 3 C 2.526609 1.397863 0.000000 4 C 3.810546 2.428786 1.389607 0.000000 5 C 4.324401 2.816201 2.413510 1.394009 0.000000 6 N 5.759045 4.250824 3.728686 2.456474 1.434756 7 C 6.553324 5.084861 4.578519 3.357319 2.484422 8 C 6.938743 5.548005 4.751361 3.550399 3.250854 9 C 6.848495 5.615466 4.879865 3.960986 3.884240 10 C 7.614458 6.505220 5.613857 4.806048 5.030938 11 C 8.380512 7.231750 6.158418 5.233122 5.567515 12 C 8.452906 7.176678 6.053054 4.923299 5.139063 13 C 7.782559 6.395233 5.392217 4.117539 4.041771 14 H 8.120741 6.683476 5.696831 4.341148 4.132146 15 H 9.234055 7.969913 6.772643 5.637882 5.917990 16 H 9.108144 8.049470 6.930871 6.104672 6.561546 17 O 7.808324 6.887611 6.127626 5.577067 5.869531 18 C 8.887468 8.066729 7.227300 6.739118 7.166663 19 H 9.118061 8.423245 7.708975 7.363029 7.778337 20 H 9.794800 8.880791 8.006442 7.374048 7.698762 21 H 8.761534 8.005291 7.049993 6.633005 7.255051 22 O 6.370092 5.242307 4.822324 4.153701 3.915036 23 H 6.689721 5.717295 5.309828 4.810718 4.741232 24 H 6.224979 4.829088 4.576228 3.578052 2.603650 25 H 7.519899 6.036463 5.571945 4.310539 3.334997 26 C 6.632304 5.152964 4.610642 3.350441 2.477448 27 O 7.830509 6.340061 5.761068 4.445469 3.591815 28 C 6.333970 4.981497 4.535134 3.533578 2.886407 29 H 6.413304 5.124871 4.971912 4.130841 3.258546 30 H 5.474577 4.195078 3.683242 2.859070 2.563928 31 H 7.251278 5.940788 5.381514 4.362747 3.881276 32 C 3.814896 2.427547 2.770795 2.401522 1.391622 33 C 2.531778 1.395234 2.393320 2.772194 2.414019 34 H 2.735658 2.147980 3.380200 3.856584 3.390897 35 H 4.682378 3.407401 3.854599 3.383266 2.143437 36 H 4.677217 3.409365 2.151460 1.082852 2.143365 37 H 2.726527 2.150931 1.084856 2.140140 3.390921 38 H 1.090791 2.159569 3.431999 4.587428 4.833307 39 H 1.093143 2.159334 2.827433 4.150218 4.830007 40 H 1.093509 2.159279 2.865157 4.174274 4.823663 6 7 8 9 10 6 N 0.000000 7 C 1.476292 0.000000 8 C 2.505911 1.514856 0.000000 9 C 3.558231 2.528849 1.393843 0.000000 10 C 4.751173 3.822267 2.429687 1.404179 0.000000 11 C 5.109339 4.327743 2.812913 2.421540 1.387370 12 C 4.431913 3.812953 2.423932 2.777911 2.400618 13 C 3.140464 2.533728 1.398513 2.399499 2.774210 14 H 3.016684 2.715815 2.140342 3.376678 3.857316 15 H 5.152301 4.678115 3.403724 3.860950 3.380466 16 H 6.157917 5.408908 3.894085 3.406264 2.151111 17 O 5.805738 4.855697 3.628947 2.330089 1.375254 18 C 7.086331 6.160985 4.824524 3.642440 2.401315 19 H 7.808666 6.860061 5.631501 4.340679 3.276058 20 H 7.423993 6.388424 5.007623 3.967792 2.690401 21 H 7.257593 6.512806 5.117156 4.060847 2.751456 22 O 3.880112 2.859689 2.395044 1.368123 2.391311 23 H 4.812489 3.815129 3.178704 1.899881 2.366221 24 H 2.086496 1.087869 2.145404 2.605830 4.006792 25 H 2.065388 1.089714 2.144604 3.260170 4.455621 26 C 1.374649 2.457149 3.410485 4.667591 5.750679 27 O 2.268282 2.742071 3.583390 4.947267 5.956153 28 C 2.479935 3.842866 4.742927 5.914067 6.947186 29 H 2.978517 4.278618 5.409493 6.534429 7.679757 30 H 2.678923 4.142242 4.875041 5.896129 6.858609 31 H 3.318586 4.555994 5.306852 6.564149 7.487748 32 C 2.451847 3.286680 4.300617 4.745937 5.984569 33 C 3.727573 4.528610 5.334499 5.534448 6.647807 34 H 4.592302 5.312164 6.226261 6.371385 7.521652 35 H 2.665390 3.316516 4.589831 5.116499 6.453831 36 H 2.669223 3.434584 3.245889 3.735846 4.353317 37 H 4.594679 5.388322 5.314151 5.327956 5.820404 38 H 6.243004 6.997328 7.539725 7.439321 8.301503 39 H 6.236955 6.859861 7.043121 6.749661 7.361088 40 H 6.236228 7.187625 7.550849 7.567108 8.276392 11 12 13 14 15 11 C 0.000000 12 C 1.395418 0.000000 13 C 2.413542 1.386043 0.000000 14 H 3.396743 2.147341 1.083251 0.000000 15 H 2.146330 1.083053 2.145237 2.477110 0.000000 16 H 1.081200 2.150821 3.391334 4.287642 2.469088 17 O 2.458750 3.700940 4.144079 5.226475 4.594701 18 C 2.866000 4.257950 5.051411 6.116385 4.921450 19 H 3.927874 5.311547 6.016319 7.093256 6.005246 20 H 2.831299 4.152806 5.061023 6.077754 4.692049 21 H 2.876354 4.228398 5.165048 6.193685 4.756793 22 O 3.661412 4.145893 3.657300 4.529927 5.228926 23 H 3.748295 4.523712 4.299125 5.260002 5.587488 24 H 4.809830 4.567474 3.421067 3.761166 5.524372 25 H 4.802998 4.115816 2.795787 2.690060 4.853754 26 C 5.849151 4.895879 3.583154 3.023369 5.385023 27 O 5.905038 4.809858 3.503377 2.716339 5.174572 28 C 7.005633 6.043106 4.840110 4.239927 6.427264 29 H 7.863890 6.951905 5.681639 5.107986 7.396543 30 H 6.950610 6.102674 5.015801 4.571801 6.512414 31 H 7.357589 6.254907 5.132119 4.357214 6.462618 32 C 6.712960 6.401223 5.279484 5.385865 7.236539 33 C 7.453364 7.302976 6.322449 6.526979 8.148490 34 H 8.408315 8.296508 7.285974 7.482806 9.168079 35 H 7.212157 6.843938 5.619065 5.642462 7.686395 36 H 4.526123 4.122604 3.477619 3.702982 4.732296 37 H 6.257043 6.241691 5.795493 6.151580 6.879006 38 H 9.161103 9.241715 8.488978 8.811752 10.068445 39 H 8.171824 8.414424 7.895402 8.360333 9.213849 40 H 8.911483 8.896502 8.253429 8.507558 9.588301 16 17 18 19 20 16 H 0.000000 17 O 2.749827 0.000000 18 C 2.584847 1.420700 0.000000 19 H 3.666701 2.016358 1.088103 0.000000 20 H 2.389737 2.080972 1.093608 1.781998 0.000000 21 H 2.373641 2.082296 1.093866 1.780222 1.786276 22 O 4.539485 2.630261 4.046216 4.437496 4.527684 23 H 4.453323 2.070759 3.421645 3.637931 3.998651 24 H 5.872484 4.783552 6.169674 6.719566 6.481575 25 H 5.862664 5.541613 6.784905 7.514114 6.858129 26 C 6.860284 6.926411 8.132465 8.935047 8.367351 27 O 6.892047 7.208913 8.351889 9.205334 8.428963 28 C 7.965749 8.083314 9.269910 10.061679 9.591650 29 H 8.861355 8.755788 10.009558 10.745157 10.348945 30 H 7.867971 7.918078 9.077777 9.838473 9.504194 31 H 8.261585 8.703051 9.811469 10.669069 10.058282 32 C 7.713285 6.636300 7.992413 8.467666 8.583618 33 C 8.378326 7.102044 8.404204 8.766302 9.129026 34 H 9.338849 7.883085 9.200124 9.479231 9.939550 35 H 8.254272 7.122287 8.519133 8.979850 9.031337 36 H 5.338503 5.256012 6.295091 7.029937 6.864092 37 H 6.895755 6.249492 7.190266 7.658735 8.021912 38 H 9.928805 8.444323 9.574758 9.739672 10.478413 39 H 8.810603 7.386530 8.365959 8.507778 9.333592 40 H 9.604451 8.545579 9.568541 9.853103 10.471101 21 22 23 24 25 21 H 0.000000 22 O 4.614623 0.000000 23 H 4.078283 0.967564 0.000000 24 H 6.628948 2.375923 3.327860 0.000000 25 H 7.198259 3.652825 4.578971 1.772437 0.000000 26 C 8.251718 5.156968 6.095167 3.232017 2.480623 27 O 8.531872 5.570553 6.506268 3.630414 2.280221 28 C 9.274032 6.335754 7.246139 4.471621 3.972571 29 H 10.083868 6.774234 7.702777 4.717277 4.323192 30 H 8.990259 6.280475 7.129676 4.691975 4.527383 31 H 9.763201 7.140520 8.045695 5.316751 4.533302 32 C 8.168464 4.390705 5.166129 2.982470 4.027882 33 C 8.505795 5.027381 5.632592 4.130061 5.358647 34 H 9.360008 5.703835 6.261986 4.776998 6.062255 35 H 8.804949 4.677320 5.499897 2.889596 3.820860 36 H 6.082567 4.267757 4.885758 3.906716 4.330428 37 H 6.860417 5.376482 5.733653 5.456023 6.397433 38 H 9.538114 6.806246 7.125910 6.542842 7.911656 39 H 8.203334 6.232178 6.398897 6.496378 7.887017 40 H 9.342673 7.229447 7.577041 6.985507 8.128937 26 27 28 29 30 26 C 0.000000 27 O 1.223515 0.000000 28 C 1.517979 2.384690 0.000000 29 H 2.137212 2.883000 1.093385 0.000000 30 H 2.199009 3.256828 1.087574 1.764227 0.000000 31 H 2.119687 2.523453 1.088612 1.764383 1.784990 32 C 3.349781 4.433653 3.524032 3.465535 3.236801 33 C 4.612361 5.754125 4.530077 4.439012 3.984812 34 H 5.414107 6.512435 5.272061 4.985912 4.801025 35 H 3.388588 4.307189 3.664318 3.351964 3.669300 36 H 3.388074 4.326669 3.681662 4.499228 3.062342 37 H 5.412778 6.524622 5.281674 5.818419 4.350823 38 H 7.109526 8.295250 6.798514 6.711142 6.024044 39 H 7.229031 8.394616 7.080954 7.261102 6.218679 40 H 6.946899 8.165518 6.435443 6.536545 5.481496 31 32 33 34 35 31 H 0.000000 32 C 4.608015 0.000000 33 C 5.583826 1.391454 0.000000 34 H 6.328887 2.142210 1.084445 0.000000 35 H 4.734192 1.083808 2.151655 2.467948 0.000000 36 H 4.302140 3.381054 3.855014 4.939385 4.274546 37 H 6.009106 3.855588 3.380306 4.282605 4.939385 38 H 7.761738 4.026855 2.637734 2.385272 4.703797 39 H 7.989099 4.467020 3.271750 3.523079 5.366791 40 H 7.255152 4.440357 3.238456 3.469789 5.329118 36 37 38 39 40 36 H 0.000000 37 H 2.468182 0.000000 38 H 5.543752 3.783137 0.000000 39 H 4.893524 2.748610 1.765596 0.000000 40 H 4.933815 2.821890 1.764882 1.759993 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.782152 3.621830 0.608039 2 6 0 3.101519 2.302952 0.339583 3 6 0 2.183236 1.774295 1.251339 4 6 0 1.553570 0.558019 1.016387 5 6 0 1.836213 -0.166798 -0.140339 6 7 0 1.175538 -1.413868 -0.398892 7 6 0 -0.054856 -1.368716 -1.213467 8 6 0 -1.294642 -0.993214 -0.428153 9 6 0 -1.989781 0.180787 -0.713285 10 6 0 -3.145540 0.518904 0.008947 11 6 0 -3.606970 -0.310531 1.020834 12 6 0 -2.914940 -1.488395 1.305304 13 6 0 -1.777513 -1.824080 0.587886 14 1 0 -1.251635 -2.747767 0.796903 15 1 0 -3.277540 -2.143464 2.087871 16 1 0 -4.493706 -0.054572 1.584019 17 8 0 -3.721784 1.704242 -0.383787 18 6 0 -4.960916 2.078918 0.201497 19 1 0 -5.268946 2.994529 -0.299245 20 1 0 -5.718193 1.305203 0.046981 21 1 0 -4.849169 2.271529 1.272458 22 8 0 -1.552293 1.017872 -1.703058 23 1 0 -2.183540 1.748150 -1.769399 24 1 0 0.103081 -0.656621 -2.020582 25 1 0 -0.175300 -2.364857 -1.638524 26 6 0 1.663772 -2.634001 0.004299 27 8 0 1.075332 -3.675270 -0.253553 28 6 0 2.987106 -2.660497 0.747498 29 1 0 3.796939 -2.764467 0.020277 30 1 0 3.181125 -1.770059 1.341043 31 1 0 2.991862 -3.544496 1.382794 32 6 0 2.740206 0.353720 -1.061463 33 6 0 3.365651 1.572952 -0.819732 34 1 0 4.070858 1.960950 -1.546480 35 1 0 2.955898 -0.200101 -1.967774 36 1 0 0.838394 0.163890 1.727552 37 1 0 1.953597 2.323185 2.158476 38 1 0 4.427052 3.912626 -0.222242 39 1 0 3.051247 4.420154 0.761072 40 1 0 4.399570 3.571656 1.509172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3992791 0.2186562 0.1611974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1651.7271479657 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.03D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.81D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999768 0.004378 -0.001784 -0.021021 Ang= 2.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.964723647 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0041 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 -0.000101216 0.000055971 0.000193548 2 6 -0.000137496 0.000020338 0.000284840 3 6 -0.000446701 0.000343744 0.000438532 4 6 0.000598742 0.000122393 -0.000831182 5 6 -0.000069496 -0.000426005 0.000277530 6 7 0.000392846 0.000130071 -0.001430695 7 6 -0.000282633 -0.000414965 0.000449150 8 6 0.001692672 0.001503697 -0.001220147 9 6 -0.001610656 0.000069185 -0.001085996 10 6 0.000635984 -0.001670931 0.001464731 11 6 0.000890361 0.001358227 -0.000880949 12 6 -0.001458224 -0.000083549 -0.000532399 13 6 0.000487933 -0.000814650 0.001520692 14 1 0.000023869 -0.000125912 -0.000273887 15 1 -0.000009386 0.000121621 -0.000035662 16 1 0.000153097 0.000043938 0.000130006 17 8 -0.000444977 0.000695165 -0.000117505 18 6 0.000190175 -0.000620482 0.000305194 19 1 -0.000233490 -0.000051808 -0.000167631 20 1 0.000011712 0.000116311 -0.000028726 21 1 -0.000112713 -0.000015033 0.000007476 22 8 -0.000604347 -0.000083479 0.000816857 23 1 -0.000048232 -0.000476026 -0.000195635 24 1 -0.000003382 0.000330096 -0.000044102 25 1 0.000315426 -0.000133348 -0.000010355 26 6 -0.000378241 0.001254161 -0.000204123 27 8 -0.000156898 -0.000883244 0.000873722 28 6 -0.000082941 0.000183981 0.000560294 29 1 0.000197496 0.000043510 -0.000191104 30 1 0.000391257 -0.000072437 -0.000013556 31 1 0.000088047 0.000181429 -0.000113705 32 6 0.000089783 -0.000355817 -0.000366126 33 6 0.000058507 -0.000132514 0.000357310 34 1 -0.000000850 -0.000011990 -0.000016997 35 1 -0.000018640 -0.000041727 0.000055172 36 1 -0.000108263 -0.000084897 0.000111088 37 1 0.000027852 -0.000013777 -0.000043568 38 1 0.000020623 -0.000023863 0.000022140 39 1 0.000033090 -0.000001934 -0.000024815 40 1 0.000009309 -0.000035451 -0.000039415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692672 RMS 0.000554384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087019 RMS 0.000338014 Search for a local minimum. Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -3.88D-04 DEPred=-3.51D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.0182D+00 8.8738D-01 Trust test= 1.11D+00 RLast= 2.96D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00137 0.00418 0.00626 0.00819 0.00958 Eigenvalues --- 0.01332 0.01514 0.01888 0.01912 0.01957 Eigenvalues --- 0.02032 0.02132 0.02423 0.02622 0.02692 Eigenvalues --- 0.02751 0.02784 0.02824 0.02833 0.02838 Eigenvalues --- 0.02840 0.02846 0.02849 0.02852 0.02857 Eigenvalues --- 0.02864 0.02894 0.02909 0.03981 0.06584 Eigenvalues --- 0.06771 0.06826 0.07075 0.07133 0.07570 Eigenvalues --- 0.10114 0.10172 0.10673 0.13541 0.15708 Eigenvalues --- 0.15849 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16007 0.16024 0.16062 0.16110 0.16420 Eigenvalues --- 0.16504 0.21975 0.22037 0.22604 0.22895 Eigenvalues --- 0.23151 0.24054 0.24106 0.24574 0.24893 Eigenvalues --- 0.24955 0.25000 0.25063 0.25229 0.26537 Eigenvalues --- 0.27359 0.29129 0.30242 0.31287 0.31916 Eigenvalues --- 0.31987 0.32043 0.32071 0.32086 0.32186 Eigenvalues --- 0.32191 0.32212 0.32220 0.32277 0.32404 Eigenvalues --- 0.32854 0.33230 0.33253 0.33320 0.33347 Eigenvalues --- 0.33500 0.33565 0.34335 0.35608 0.41156 Eigenvalues --- 0.43087 0.43320 0.49397 0.49933 0.50214 Eigenvalues --- 0.50332 0.50409 0.50831 0.52242 0.53293 Eigenvalues --- 0.53362 0.55270 0.56247 0.56325 0.56552 Eigenvalues --- 0.56615 0.56815 0.57170 1.01233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-2.19452508D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04011 -0.04011 Iteration 1 RMS(Cart)= 0.04910335 RMS(Int)= 0.00057579 Iteration 2 RMS(Cart)= 0.00096157 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85015 -0.00015 -0.00001 -0.00052 -0.00053 2.84962 R2 2.06130 -0.00004 0.00002 -0.00005 -0.00004 2.06126 R3 2.06574 0.00003 0.00002 0.00013 0.00014 2.06589 R4 2.06643 0.00005 0.00002 0.00017 0.00019 2.06662 R5 2.64158 -0.00038 -0.00002 -0.00077 -0.00078 2.64080 R6 2.63661 -0.00033 0.00001 -0.00057 -0.00056 2.63605 R7 2.62598 -0.00081 0.00001 -0.00142 -0.00141 2.62457 R8 2.05008 0.00003 0.00003 0.00022 0.00024 2.05032 R9 2.63430 -0.00003 0.00006 0.00050 0.00056 2.63486 R10 2.04629 0.00011 0.00003 0.00007 0.00010 2.04640 R11 2.71130 -0.00032 -0.00015 -0.00102 -0.00117 2.71012 R12 2.62978 -0.00028 -0.00000 -0.00023 -0.00023 2.62955 R13 2.78979 -0.00027 -0.00039 -0.00177 -0.00217 2.78762 R14 2.59771 -0.00013 -0.00007 -0.00120 -0.00126 2.59645 R15 2.86266 -0.00048 -0.00013 -0.00111 -0.00123 2.86143 R16 2.05577 0.00029 0.00009 0.00119 0.00128 2.05705 R17 2.05926 -0.00027 0.00004 -0.00029 -0.00026 2.05900 R18 2.63398 -0.00209 -0.00010 -0.00486 -0.00495 2.62903 R19 2.64281 0.00092 -0.00005 0.00191 0.00186 2.64467 R20 2.65351 0.00085 0.00009 0.00243 0.00251 2.65603 R21 2.58538 -0.00091 -0.00002 -0.00184 -0.00186 2.58352 R22 2.62175 -0.00135 -0.00003 -0.00297 -0.00300 2.61875 R23 2.59885 -0.00044 0.00000 -0.00049 -0.00048 2.59837 R24 2.63696 0.00074 0.00004 0.00206 0.00210 2.63905 R25 2.04317 0.00017 0.00000 0.00043 0.00043 2.04360 R26 2.61924 -0.00103 -0.00011 -0.00249 -0.00260 2.61664 R27 2.04667 -0.00011 0.00001 -0.00037 -0.00036 2.04632 R28 2.04705 -0.00001 0.00011 -0.00000 0.00010 2.04715 R29 2.68473 0.00007 0.00006 0.00061 0.00066 2.68540 R30 2.05622 -0.00015 0.00002 -0.00040 -0.00039 2.05583 R31 2.06662 -0.00001 0.00000 -0.00012 -0.00012 2.06650 R32 2.06711 -0.00002 0.00001 -0.00014 -0.00013 2.06698 R33 1.82843 -0.00019 0.00003 -0.00006 -0.00003 1.82840 R34 2.31211 0.00071 0.00000 0.00044 0.00044 2.31255 R35 2.86857 -0.00062 0.00008 -0.00166 -0.00158 2.86699 R36 2.06620 -0.00000 0.00001 -0.00004 -0.00003 2.06617 R37 2.05522 0.00029 0.00000 0.00128 0.00128 2.05650 R38 2.05718 -0.00023 -0.00000 -0.00089 -0.00089 2.05629 R39 2.62947 -0.00049 -0.00003 -0.00095 -0.00099 2.62848 R40 2.04810 -0.00001 0.00001 -0.00000 0.00001 2.04811 R41 2.04930 0.00001 0.00002 0.00006 0.00008 2.04938 A1 1.94383 -0.00001 0.00001 0.00003 0.00004 1.94387 A2 1.94099 0.00003 0.00000 0.00023 0.00023 1.94122 A3 1.94052 0.00004 0.00001 0.00036 0.00037 1.94089 A4 1.88302 -0.00002 -0.00001 -0.00023 -0.00024 1.88278 A5 1.88145 -0.00002 -0.00000 -0.00016 -0.00017 1.88128 A6 1.87095 -0.00003 -0.00001 -0.00026 -0.00027 1.87068 A7 2.10722 -0.00009 0.00000 -0.00024 -0.00024 2.10698 A8 2.11763 -0.00002 -0.00000 0.00000 0.00000 2.11763 A9 2.05833 0.00010 0.00000 0.00024 0.00024 2.05857 A10 2.11578 0.00001 0.00003 0.00028 0.00030 2.11608 A11 2.08645 -0.00005 -0.00002 -0.00058 -0.00060 2.08585 A12 2.08095 0.00004 -0.00001 0.00031 0.00030 2.08125 A13 2.09846 -0.00000 -0.00006 -0.00029 -0.00035 2.09812 A14 2.10226 0.00010 0.00019 0.00216 0.00235 2.10462 A15 2.08246 -0.00010 -0.00013 -0.00188 -0.00201 2.08045 A16 2.10378 0.00003 -0.00002 0.00026 0.00024 2.10401 A17 2.07884 -0.00002 0.00004 -0.00010 -0.00006 2.07878 A18 2.10012 -0.00001 -0.00003 -0.00021 -0.00024 2.09988 A19 2.04500 0.00049 -0.00059 0.00145 0.00069 2.04569 A20 2.15926 -0.00010 0.00056 0.00066 0.00106 2.16031 A21 2.07715 -0.00037 0.00039 -0.00073 -0.00051 2.07664 A22 1.98629 -0.00074 -0.00024 -0.00193 -0.00217 1.98412 A23 1.88430 0.00026 0.00036 0.00158 0.00195 1.88625 A24 1.85395 0.00034 -0.00025 0.00196 0.00171 1.85566 A25 1.91897 0.00024 0.00014 0.00241 0.00256 1.92153 A26 1.91596 -0.00000 0.00014 -0.00266 -0.00252 1.91343 A27 1.90183 -0.00009 -0.00018 -0.00137 -0.00155 1.90028 A28 2.10702 0.00004 0.00052 0.00416 0.00468 2.11171 A29 2.10824 -0.00024 -0.00053 -0.00422 -0.00475 2.10349 A30 2.06784 0.00020 0.00000 0.00008 0.00009 2.06792 A31 2.10376 -0.00013 -0.00011 -0.00077 -0.00088 2.10288 A32 2.09886 -0.00043 0.00019 -0.00055 -0.00036 2.09850 A33 2.08056 0.00056 -0.00008 0.00131 0.00123 2.08179 A34 2.10010 0.00027 0.00008 0.00144 0.00152 2.10162 A35 1.98836 -0.00007 -0.00007 -0.00126 -0.00132 1.98704 A36 2.19470 -0.00020 -0.00001 -0.00018 -0.00019 2.19451 A37 2.08103 -0.00017 -0.00000 -0.00092 -0.00093 2.08011 A38 2.10732 0.00003 -0.00001 0.00005 0.00004 2.10736 A39 2.09482 0.00015 0.00001 0.00087 0.00089 2.09571 A40 2.10121 -0.00009 -0.00012 -0.00067 -0.00079 2.10041 A41 2.08496 0.00006 0.00009 0.00044 0.00052 2.08548 A42 2.09700 0.00004 0.00004 0.00024 0.00028 2.09728 A43 2.11239 -0.00007 0.00016 0.00086 0.00102 2.11341 A44 2.07049 -0.00006 0.00011 -0.00041 -0.00030 2.07019 A45 2.10021 0.00014 -0.00027 -0.00038 -0.00066 2.09955 A46 2.06590 -0.00097 0.00012 -0.00270 -0.00258 2.06331 A47 1.85380 -0.00036 0.00001 -0.00216 -0.00215 1.85165 A48 1.93817 0.00005 -0.00005 0.00003 -0.00002 1.93816 A49 1.93979 -0.00005 -0.00004 -0.00060 -0.00064 1.93915 A50 1.91164 0.00011 0.00002 0.00052 0.00054 1.91218 A51 1.90849 0.00014 0.00001 0.00098 0.00098 1.90947 A52 1.91097 0.00010 0.00004 0.00118 0.00122 1.91219 A53 1.87840 -0.00033 -0.00001 -0.00200 -0.00202 1.87639 A54 2.12088 0.00127 -0.00008 0.00364 0.00354 2.12442 A55 2.05864 -0.00141 0.00010 -0.00619 -0.00611 2.05253 A56 2.10319 0.00015 -0.00002 0.00291 0.00286 2.10605 A57 1.89834 0.00011 -0.00014 0.00332 0.00317 1.90151 A58 1.99153 -0.00043 0.00012 -0.00523 -0.00511 1.98642 A59 1.87937 0.00009 0.00006 0.00048 0.00054 1.87991 A60 1.88463 0.00005 0.00002 -0.00120 -0.00118 1.88345 A61 1.88357 0.00010 -0.00001 0.00288 0.00287 1.88644 A62 1.92365 0.00011 -0.00006 0.00024 0.00017 1.92382 A63 2.09988 -0.00004 -0.00002 0.00005 0.00003 2.09991 A64 2.08478 -0.00005 -0.00001 -0.00057 -0.00059 2.08420 A65 2.09852 0.00009 0.00003 0.00052 0.00056 2.09908 A66 2.11497 -0.00005 0.00001 -0.00015 -0.00014 2.11483 A67 2.08605 0.00001 -0.00001 -0.00005 -0.00006 2.08599 A68 2.08217 0.00004 -0.00000 0.00020 0.00020 2.08237 D1 -3.09163 0.00000 0.00003 -0.00007 -0.00004 -3.09167 D2 0.05051 0.00001 0.00000 0.00023 0.00023 0.05074 D3 -0.99063 -0.00001 0.00003 -0.00020 -0.00017 -0.99080 D4 2.15151 -0.00000 0.00000 0.00010 0.00010 2.15161 D5 1.09287 0.00000 0.00003 -0.00013 -0.00011 1.09276 D6 -2.04818 0.00001 -0.00000 0.00017 0.00016 -2.04802 D7 -3.13784 -0.00001 -0.00001 -0.00009 -0.00010 -3.13794 D8 0.00727 -0.00001 0.00000 -0.00065 -0.00064 0.00663 D9 0.00322 -0.00001 0.00001 -0.00038 -0.00036 0.00286 D10 -3.13485 -0.00002 0.00003 -0.00094 -0.00091 -3.13575 D11 3.13670 0.00001 0.00008 0.00096 0.00104 3.13774 D12 -0.00464 0.00001 0.00004 0.00045 0.00049 -0.00415 D13 -0.00436 0.00001 0.00005 0.00125 0.00130 -0.00306 D14 3.13748 0.00001 0.00001 0.00075 0.00076 3.13823 D15 0.00708 -0.00001 0.00000 -0.00150 -0.00150 0.00557 D16 -3.13317 -0.00003 -0.00004 -0.00043 -0.00047 -3.13364 D17 -3.13802 -0.00001 -0.00002 -0.00095 -0.00096 -3.13899 D18 0.00491 -0.00002 -0.00006 0.00013 0.00007 0.00499 D19 -3.12575 0.00006 0.00040 0.00438 0.00477 -3.12098 D20 -0.01615 0.00004 -0.00008 0.00250 0.00242 -0.01373 D21 0.01451 0.00008 0.00044 0.00331 0.00375 0.01826 D22 3.12411 0.00005 -0.00003 0.00144 0.00140 3.12552 D23 1.62426 -0.00036 -0.00148 -0.04399 -0.04547 1.57879 D24 -1.58210 -0.00012 0.00227 -0.01879 -0.01652 -1.59862 D25 -1.48495 -0.00034 -0.00100 -0.04209 -0.04309 -1.52804 D26 1.59187 -0.00010 0.00275 -0.01690 -0.01414 1.57772 D27 0.01504 -0.00004 0.00014 -0.00163 -0.00150 0.01354 D28 -3.13010 -0.00002 0.00009 -0.00051 -0.00041 -3.13052 D29 3.12471 -0.00006 -0.00033 -0.00350 -0.00383 3.12088 D30 -0.02043 -0.00004 -0.00038 -0.00237 -0.00275 -0.02318 D31 -1.42740 0.00007 0.00418 -0.00857 -0.00440 -1.43180 D32 0.70796 0.00008 0.00448 -0.00562 -0.00116 0.70680 D33 2.74571 0.00028 0.00433 -0.00544 -0.00112 2.74459 D34 1.77580 -0.00016 0.00060 -0.03258 -0.03197 1.74383 D35 -2.37203 -0.00015 0.00089 -0.02962 -0.02872 -2.40075 D36 -0.33427 0.00004 0.00074 -0.02944 -0.02869 -0.36296 D37 -3.12448 -0.00052 -0.00302 -0.02233 -0.02537 3.13333 D38 -0.01589 -0.00011 -0.00307 -0.00977 -0.01285 -0.02874 D39 -0.04879 -0.00024 0.00071 0.00338 0.00410 -0.04468 D40 3.05980 0.00017 0.00067 0.01594 0.01662 3.07643 D41 2.02924 -0.00008 0.00277 -0.02042 -0.01766 2.01158 D42 -1.12636 -0.00002 0.00280 -0.01872 -0.01592 -1.14227 D43 -0.08690 -0.00008 0.00235 -0.02291 -0.02056 -0.10746 D44 3.04069 -0.00001 0.00239 -0.02121 -0.01882 3.02187 D45 -2.17892 -0.00012 0.00239 -0.02105 -0.01866 -2.19758 D46 0.94867 -0.00006 0.00243 -0.01935 -0.01692 0.93175 D47 3.13134 0.00007 0.00002 0.00232 0.00235 3.13369 D48 -0.00970 0.00008 0.00017 0.00577 0.00594 -0.00376 D49 0.00343 0.00001 -0.00001 0.00070 0.00069 0.00412 D50 -3.13760 0.00002 0.00014 0.00415 0.00428 -3.13333 D51 -3.13629 -0.00004 0.00014 -0.00027 -0.00013 -3.13642 D52 -0.00942 0.00009 -0.00015 0.00558 0.00543 -0.00399 D53 -0.00839 0.00002 0.00018 0.00142 0.00160 -0.00679 D54 3.11848 0.00015 -0.00011 0.00727 0.00717 3.12564 D55 0.00479 -0.00005 -0.00017 -0.00306 -0.00323 0.00156 D56 3.14112 -0.00006 -0.00020 -0.00280 -0.00300 3.13812 D57 -3.13735 -0.00007 -0.00031 -0.00647 -0.00678 3.13905 D58 -0.00102 -0.00008 -0.00034 -0.00621 -0.00656 -0.00758 D59 3.10079 0.00038 0.00125 0.02445 0.02571 3.12649 D60 -0.04026 0.00039 0.00140 0.02786 0.02925 -0.01100 D61 -0.00809 0.00006 0.00016 0.00326 0.00342 -0.00467 D62 3.13697 0.00005 0.00006 0.00285 0.00291 3.13988 D63 3.13942 0.00008 0.00021 0.00297 0.00317 -3.14059 D64 0.00130 0.00006 0.00010 0.00256 0.00266 0.00396 D65 3.04557 0.00025 0.00017 0.02274 0.02291 3.06848 D66 -0.10162 0.00024 0.00013 0.02302 0.02315 -0.07846 D67 0.00319 -0.00004 0.00001 -0.00116 -0.00115 0.00204 D68 -3.13105 -0.00003 -0.00008 -0.00197 -0.00205 -3.13309 D69 3.14134 -0.00002 0.00012 -0.00075 -0.00063 3.14070 D70 0.00710 -0.00002 0.00003 -0.00156 -0.00154 0.00556 D71 0.00515 -0.00001 -0.00019 -0.00121 -0.00140 0.00375 D72 -3.12147 -0.00013 0.00011 -0.00716 -0.00706 -3.12852 D73 3.13934 -0.00001 -0.00009 -0.00039 -0.00049 3.13885 D74 0.01272 -0.00014 0.00020 -0.00635 -0.00615 0.00657 D75 -3.06803 -0.00019 0.00002 -0.01901 -0.01898 -3.08702 D76 -0.99094 -0.00024 0.00003 -0.01966 -0.01963 -1.01057 D77 1.14097 -0.00011 0.00003 -0.01855 -0.01852 1.12244 D78 -1.57270 0.00004 0.00055 0.04127 0.04183 -1.53087 D79 0.53239 -0.00011 0.00056 0.03868 0.03923 0.57162 D80 2.67361 -0.00018 0.00060 0.03586 0.03646 2.71007 D81 1.53625 0.00047 0.00051 0.05371 0.05423 1.59047 D82 -2.64186 0.00032 0.00052 0.05112 0.05163 -2.59023 D83 -0.50063 0.00025 0.00056 0.04830 0.04886 -0.45178 D84 -0.00481 0.00002 -0.00013 -0.00025 -0.00038 -0.00519 D85 3.13653 0.00001 -0.00009 0.00025 0.00017 3.13670 D86 3.14036 -0.00000 -0.00008 -0.00139 -0.00147 3.13889 D87 -0.00148 -0.00001 -0.00004 -0.00088 -0.00092 -0.00240 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.176057 0.001800 NO RMS Displacement 0.049306 0.001200 NO Predicted change in Energy=-1.127353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654455 -0.627778 0.872809 2 6 0 0.969295 -0.451506 2.204500 3 6 0 1.340016 -1.227065 3.306290 4 6 0 0.713375 -1.076749 4.536598 5 6 0 -0.311372 -0.144232 4.692791 6 7 0 -0.946277 0.034749 5.966215 7 6 0 -0.367746 1.044875 6.872306 8 6 0 0.825693 0.544357 7.658433 9 6 0 2.090171 1.092179 7.467422 10 6 0 3.188829 0.625945 8.209738 11 6 0 3.027064 -0.387515 9.140930 12 6 0 1.757796 -0.936060 9.336747 13 6 0 0.675703 -0.473666 8.606973 14 1 0 -0.310760 -0.891363 8.768124 15 1 0 1.624221 -1.722744 10.068786 16 1 0 3.868990 -0.751379 9.713863 17 8 0 4.371883 1.258789 7.908889 18 6 0 5.525267 0.923585 8.668314 19 1 0 6.321992 1.570985 8.308283 20 1 0 5.360000 1.104433 9.734065 21 1 0 5.808498 -0.121550 8.513830 22 8 0 2.275574 2.095081 6.556991 23 1 0 3.210121 2.344113 6.584511 24 1 0 -0.086421 1.911371 6.276511 25 1 0 -1.163717 1.332311 7.558594 26 6 0 -2.071982 -0.646948 6.361055 27 8 0 -2.578185 -0.470669 7.461167 28 6 0 -2.690709 -1.615560 5.370755 29 1 0 -3.397676 -1.072686 4.737553 30 1 0 -1.965966 -2.103057 4.721611 31 1 0 -3.247238 -2.358734 5.938224 32 6 0 -0.683178 0.641246 3.606027 33 6 0 -0.050350 0.484603 2.377336 34 1 0 -0.356211 1.102263 1.540044 35 1 0 -1.472063 1.374901 3.724614 36 1 0 1.014172 -1.678309 5.385323 37 1 0 2.133933 -1.959149 3.201700 38 1 0 1.282448 0.086080 0.136739 39 1 0 2.734771 -0.485860 0.961716 40 1 0 1.492403 -1.633344 0.474615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507952 0.000000 3 C 2.525836 1.397449 0.000000 4 C 3.809273 2.427983 1.388860 0.000000 5 C 4.323257 2.815335 2.412881 1.394306 0.000000 6 N 5.757215 4.249277 3.727534 2.456354 1.434136 7 C 6.548361 5.080870 4.560113 3.335512 2.483433 8 C 6.935809 5.545967 4.726903 3.519439 3.249939 9 C 6.829130 5.598005 4.822514 3.897376 3.872299 10 C 7.599780 6.492312 5.558378 4.745419 5.021305 11 C 8.384725 7.235508 6.131395 5.198854 5.566893 12 C 8.470182 7.192042 6.051913 4.914473 5.145365 13 C 7.797372 6.409239 5.395013 4.114983 4.050144 14 H 8.140489 6.701729 5.715715 4.357641 4.143254 15 H 9.260986 7.993244 6.786591 5.643762 5.927861 16 H 9.115025 8.055351 6.904997 6.071890 6.561648 17 O 7.774958 6.858773 6.046123 5.496523 5.851892 18 C 8.840804 8.026746 7.133928 6.650318 7.142225 19 H 9.050234 8.366481 7.594018 7.258973 7.746953 20 H 9.759789 8.854015 7.931737 7.304954 7.690128 21 H 8.711920 7.958291 6.950394 6.533840 7.214823 22 O 6.333220 5.209188 4.741200 4.072218 3.896416 23 H 6.623879 5.658735 5.195896 4.704252 4.708650 24 H 6.219157 4.824831 4.550463 3.549060 2.604664 25 H 7.515568 6.033080 5.558882 4.296452 3.334591 26 C 6.633818 5.154077 4.616260 3.357318 2.477010 27 O 7.832393 6.341728 5.760854 4.444637 3.592897 28 C 6.331483 4.977531 4.545293 3.545972 2.878486 29 H 6.376380 5.086517 4.951573 4.115961 3.223244 30 H 5.486090 4.204667 3.701353 2.875136 2.564275 31 H 7.258184 5.946205 5.408387 4.392550 3.882581 32 C 3.813847 2.426737 2.770152 2.401631 1.391500 33 C 2.531275 1.394937 2.392881 2.771914 2.413482 34 H 2.735145 2.147712 3.379730 3.856351 3.390512 35 H 4.681733 3.406866 3.853960 3.383200 2.142973 36 H 4.677217 3.409500 2.152249 1.082907 2.142443 37 H 2.725102 2.150296 1.084984 2.139759 3.390692 38 H 1.090771 2.159329 3.431285 4.586369 4.832279 39 H 1.093219 2.159306 2.826969 4.149094 4.828729 40 H 1.093610 2.159372 2.864728 4.173295 4.823284 6 7 8 9 10 6 N 0.000000 7 C 1.475145 0.000000 8 C 2.502634 1.514203 0.000000 9 C 3.548491 2.529378 1.391222 0.000000 10 C 4.741520 3.822755 2.427964 1.405510 0.000000 11 C 5.103388 4.327024 2.812867 2.422374 1.385780 12 C 4.428879 3.809922 2.424292 2.778238 2.399556 13 C 3.140527 2.530578 1.399499 2.398159 2.771776 14 H 3.018653 2.710423 2.141082 3.375016 3.855016 15 H 5.150469 4.673877 3.403997 3.861087 3.379408 16 H 6.152208 5.408412 3.894276 3.407258 2.149891 17 O 5.792675 4.856372 3.626101 2.329993 1.374998 18 C 7.069105 6.161815 4.821791 3.642864 2.399547 19 H 7.789290 6.862319 5.628994 4.341039 3.274068 20 H 7.423614 6.403147 5.018155 3.978644 2.695646 21 H 7.220925 6.496241 5.099361 4.048959 2.741147 22 O 3.869665 2.861730 2.391668 1.367140 2.392482 23 H 4.794903 3.817326 3.174575 1.897672 2.365146 24 H 2.087425 1.088545 2.147181 2.612833 4.014592 25 H 2.065579 1.089578 2.142099 3.264010 4.457309 26 C 1.373981 2.455212 3.391005 4.644580 5.719617 27 O 2.270122 2.744025 3.557468 4.923015 5.917886 28 C 2.474093 3.837803 4.718453 5.880873 6.903126 29 H 2.957259 4.268689 5.383605 6.500406 7.636980 30 H 2.675635 4.133917 4.840153 5.848183 6.796057 31 H 3.320237 4.555057 5.289218 6.537215 7.449232 32 C 2.451030 3.306205 4.325284 4.775477 6.015550 33 C 3.726272 4.540859 5.353597 5.555173 6.673018 34 H 4.591159 5.332583 6.256423 6.412385 7.568290 35 H 2.664063 3.352073 4.630811 5.174751 6.511619 36 H 2.667464 3.396550 3.184776 3.628844 4.244531 37 H 4.594112 5.362453 5.276505 5.244892 5.733757 38 H 6.241205 7.000735 7.549472 7.443357 8.312585 39 H 6.234273 6.848638 7.039315 6.725320 7.346844 40 H 6.235973 7.180770 7.536188 7.528954 8.234949 11 12 13 14 15 11 C 0.000000 12 C 1.396528 0.000000 13 C 2.412764 1.384667 0.000000 14 H 3.396162 2.145752 1.083306 0.000000 15 H 2.147492 1.082863 2.144009 2.475291 0.000000 16 H 1.081429 2.152549 3.391078 4.287696 2.471540 17 O 2.456986 3.699946 4.141313 5.223848 4.593946 18 C 2.860658 4.254283 5.047211 6.112546 4.917574 19 H 3.922445 5.308004 6.012519 7.089994 6.001423 20 H 2.832015 4.159009 5.069849 6.088823 4.696916 21 H 2.863628 4.212934 5.145701 6.172730 4.742350 22 O 3.661251 4.145233 3.655198 4.527370 5.228073 23 H 3.745741 4.521459 4.295754 5.256717 5.585210 24 H 4.814931 4.568812 3.420569 3.756832 5.523987 25 H 4.798358 4.103971 2.782826 2.671184 4.838080 26 C 5.813371 4.858552 3.553020 2.992595 5.344765 27 O 5.852123 4.747117 3.449735 2.650724 5.101723 28 C 6.958107 5.998334 4.807262 4.210788 6.379781 29 H 7.818982 6.910147 5.650102 5.080101 7.352826 30 H 6.885043 6.043820 4.972863 4.536758 6.451849 31 H 7.315047 6.214848 5.105407 4.334100 6.418500 32 C 6.742359 6.425528 5.300854 5.397670 7.258085 33 C 7.481796 7.329466 6.344589 6.542421 8.175265 34 H 8.452187 8.331408 7.313678 7.498117 9.200120 35 H 7.258425 6.875214 5.645133 5.649918 7.709143 36 H 4.452243 4.088724 3.456119 3.717267 4.723236 37 H 6.208235 6.231131 5.792242 6.172663 6.890033 38 H 9.183869 9.268813 8.510366 8.831451 10.101198 39 H 8.185027 8.443833 7.917694 8.389262 9.257534 40 H 8.888886 8.893482 8.255126 8.519638 9.595493 16 17 18 19 20 16 H 0.000000 17 O 2.748020 0.000000 18 C 2.577194 1.421050 0.000000 19 H 3.658723 2.014921 1.087897 0.000000 20 H 2.380663 2.081218 1.093546 1.782120 0.000000 21 H 2.366105 2.082103 1.093797 1.780619 1.786941 22 O 4.539510 2.630879 4.048530 4.440180 4.537496 23 H 4.450733 2.069201 3.423454 3.640447 4.009797 24 H 5.878002 4.792389 6.179602 6.731398 6.501487 25 H 5.857909 5.547160 6.792720 7.526941 6.880660 26 C 6.822564 6.895725 8.093714 8.897737 8.347388 27 O 6.835167 7.175997 8.310661 9.170557 8.406057 28 C 7.914484 8.036431 9.209963 10.000596 9.552526 29 H 8.813134 8.709718 9.952632 10.686957 10.315128 30 H 7.797200 7.850419 8.991974 9.749515 9.438351 31 H 8.214606 8.661467 9.756222 10.612730 10.024295 32 C 7.743857 6.667056 8.015689 8.488112 8.619014 33 C 8.409132 7.124155 8.417637 8.772861 9.153007 34 H 9.386140 7.933571 9.243157 9.519829 9.990848 35 H 8.301748 7.188417 8.579422 9.044101 9.102952 36 H 5.267394 5.125344 6.156124 6.875649 6.748439 37 H 6.846708 6.125453 7.049480 7.488583 7.903470 38 H 9.955544 8.445482 9.565077 9.714735 10.477220 39 H 8.829329 7.347595 8.316554 8.430351 9.293814 40 H 9.580696 8.480818 9.483596 9.744691 10.401497 21 22 23 24 25 21 H 0.000000 22 O 4.606976 0.000000 23 H 4.068579 0.967550 0.000000 24 H 6.624835 2.385673 3.339059 0.000000 25 H 7.185957 3.662478 4.593804 1.771896 0.000000 26 C 8.186113 5.143769 6.074289 3.239537 2.485259 27 O 8.459695 5.564134 6.495845 3.645053 2.293676 28 C 9.184090 6.311892 7.209161 4.476824 3.975964 29 H 9.995927 6.747656 7.664773 4.715654 4.328146 30 H 8.874096 6.243688 7.073867 4.697450 4.527011 31 H 9.677040 7.121853 8.014484 5.323439 4.537673 32 C 8.173754 4.424482 5.189307 3.016757 4.041197 33 C 8.505885 5.047085 5.638152 4.152171 5.366901 34 H 9.388027 5.751672 6.301393 4.812645 6.076835 35 H 8.842088 4.752452 5.571465 2.952961 3.846595 36 H 5.932673 4.147579 4.737100 3.858928 4.304665 37 H 6.715499 5.264486 5.578499 5.418981 6.378928 38 H 9.523860 6.800148 7.098479 6.549984 7.913327 39 H 8.161799 6.178933 6.312728 6.477104 7.875453 40 H 9.248956 7.177033 7.490097 6.979948 8.126059 26 27 28 29 30 26 C 0.000000 27 O 1.223749 0.000000 28 C 1.517144 2.386055 0.000000 29 H 2.138802 2.907242 1.093370 0.000000 30 H 2.195283 3.247255 1.088252 1.764005 0.000000 31 H 2.119015 2.516303 1.088142 1.765832 1.785266 32 C 3.343412 4.437286 3.498231 3.403882 3.228200 33 C 4.608408 5.757415 4.510293 4.381822 3.982612 34 H 5.407934 6.516976 5.245072 4.919855 4.794555 35 H 3.376181 4.311782 3.624601 3.274861 3.651594 36 H 3.397074 4.321175 3.705442 4.500088 3.082556 37 H 5.421542 6.524008 5.300945 5.808903 4.374930 38 H 7.108562 8.298295 6.787966 6.664368 6.030388 39 H 7.230746 8.394677 7.081785 7.225526 6.232903 40 H 6.951834 8.169052 6.439792 6.511517 5.497083 31 32 33 34 35 31 H 0.000000 32 C 4.584040 0.000000 33 C 5.566380 1.390931 0.000000 34 H 6.299248 2.141898 1.084487 0.000000 35 H 4.689493 1.083813 2.151524 2.468158 0.000000 36 H 4.350667 3.380419 3.854787 4.939200 4.273337 37 H 6.050226 3.855081 3.379732 4.281840 4.938880 38 H 7.755798 4.025898 2.637319 2.384764 4.703323 39 H 8.003607 4.465997 3.271495 3.522892 5.365957 40 H 7.269210 4.439893 3.238230 3.469303 5.329174 36 37 38 39 40 36 H 0.000000 37 H 2.470009 0.000000 38 H 5.543706 3.781795 0.000000 39 H 4.893945 2.747566 1.765487 0.000000 40 H 4.934144 2.820408 1.764840 1.759962 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.793592 3.602829 0.607620 2 6 0 3.110101 2.286040 0.337758 3 6 0 2.144311 1.789545 1.217306 4 6 0 1.511162 0.576080 0.981599 5 6 0 1.836826 -0.178061 -0.145035 6 7 0 1.169656 -1.419850 -0.408837 7 6 0 -0.052649 -1.367040 -1.232994 8 6 0 -1.295132 -0.988686 -0.454603 9 6 0 -1.974117 0.196071 -0.720743 10 6 0 -3.131814 0.532246 0.001878 11 6 0 -3.611307 -0.311786 0.990859 12 6 0 -2.933209 -1.503307 1.256847 13 6 0 -1.794557 -1.834753 0.542063 14 1 0 -1.276059 -2.764940 0.740717 15 1 0 -3.308023 -2.170317 2.023140 16 1 0 -4.500645 -0.057634 1.551193 17 8 0 -3.689690 1.732968 -0.369148 18 6 0 -4.914334 2.121134 0.238271 19 1 0 -5.201031 3.058609 -0.233392 20 1 0 -5.692455 1.372120 0.066958 21 1 0 -4.788174 2.278853 1.313260 22 8 0 -1.523247 1.044348 -1.693479 23 1 0 -2.133625 1.794102 -1.731690 24 1 0 0.114442 -0.655520 -2.039686 25 1 0 -0.177063 -2.361593 -1.660271 26 6 0 1.627246 -2.640259 0.025946 27 8 0 1.022558 -3.676795 -0.213860 28 6 0 2.933207 -2.667045 0.797617 29 1 0 3.762151 -2.752411 0.089788 30 1 0 3.102403 -1.780680 1.405911 31 1 0 2.929977 -3.557517 1.422998 32 6 0 2.789719 0.309953 -1.033915 33 6 0 3.418983 1.526312 -0.790628 34 1 0 4.162487 1.889039 -1.491871 35 1 0 3.039178 -0.267235 -1.916681 36 1 0 0.758941 0.204878 1.666479 37 1 0 1.880538 2.362393 2.100176 38 1 0 4.479951 3.866937 -0.197948 39 1 0 3.066402 4.412920 0.707990 40 1 0 4.367871 3.567139 1.537627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3998790 0.2204404 0.1616814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1653.9762979286 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.03D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.71D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.000240 0.002256 0.003626 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.964863054 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0041 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 0.000010464 0.000006320 -0.000003882 2 6 -0.000144236 0.000083348 0.000029647 3 6 -0.000001333 -0.000085819 0.000313783 4 6 0.000093334 0.000326251 -0.000110226 5 6 -0.000059438 -0.000175772 -0.000176709 6 7 0.000024988 0.000465617 -0.000906536 7 6 0.000136354 0.000507556 0.000594164 8 6 0.000395059 0.000388404 -0.000197493 9 6 -0.000630459 0.000196871 -0.000381932 10 6 0.000348765 -0.000680146 0.000416334 11 6 0.000427567 0.000425930 -0.000330163 12 6 -0.000416418 0.000060766 -0.000391056 13 6 -0.000071568 -0.001009990 0.001201593 14 1 0.000034060 0.000186219 -0.000161549 15 1 0.000019524 0.000036515 0.000051287 16 1 -0.000071602 0.000017260 0.000043660 17 8 -0.000131198 0.000493081 0.000175397 18 6 0.000106867 -0.000207420 -0.000160232 19 1 0.000000880 -0.000037937 -0.000021663 20 1 0.000036714 0.000064350 -0.000011819 21 1 -0.000054524 -0.000003189 0.000068616 22 8 0.000094707 0.000012247 0.000265925 23 1 -0.000094970 -0.000043362 -0.000231123 24 1 -0.000043747 -0.000161165 -0.000021781 25 1 0.000126186 -0.000159639 -0.000044130 26 6 0.000290889 -0.000462055 -0.000067012 27 8 -0.000140307 0.000015549 0.000200679 28 6 -0.000502091 0.000214565 0.000148978 29 1 0.000135065 -0.000112305 -0.000298782 30 1 0.000096793 0.000023207 0.000122827 31 1 -0.000061669 0.000068386 -0.000044405 32 6 -0.000063666 -0.000190387 0.000055763 33 6 0.000060740 -0.000049582 -0.000092440 34 1 0.000015706 -0.000009943 0.000002249 35 1 0.000012772 -0.000015601 0.000047038 36 1 0.000043688 -0.000198360 -0.000088851 37 1 -0.000027634 0.000016759 -0.000001120 38 1 0.000009664 -0.000012235 0.000007895 39 1 -0.000007229 -0.000004024 -0.000006324 40 1 0.000001305 0.000009734 0.000003395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201593 RMS 0.000267401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925319 RMS 0.000175793 Search for a local minimum. Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.39D-04 DEPred=-1.13D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.0182D+00 4.9487D-01 Trust test= 1.24D+00 RLast= 1.65D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00136 0.00280 0.00626 0.00889 0.00955 Eigenvalues --- 0.01172 0.01532 0.01877 0.01909 0.01931 Eigenvalues --- 0.02042 0.02124 0.02427 0.02622 0.02689 Eigenvalues --- 0.02755 0.02796 0.02824 0.02833 0.02838 Eigenvalues --- 0.02841 0.02847 0.02849 0.02854 0.02857 Eigenvalues --- 0.02867 0.02894 0.02909 0.04164 0.06579 Eigenvalues --- 0.06847 0.06900 0.07074 0.07130 0.07537 Eigenvalues --- 0.10113 0.10168 0.10688 0.13530 0.15734 Eigenvalues --- 0.15820 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16008 0.16032 0.16061 0.16143 0.16468 Eigenvalues --- 0.16611 0.22004 0.22147 0.22852 0.23020 Eigenvalues --- 0.23300 0.24035 0.24513 0.24686 0.24949 Eigenvalues --- 0.24998 0.25055 0.25219 0.25877 0.26877 Eigenvalues --- 0.27999 0.29606 0.30494 0.31292 0.31967 Eigenvalues --- 0.31990 0.32036 0.32071 0.32115 0.32190 Eigenvalues --- 0.32198 0.32220 0.32227 0.32291 0.32534 Eigenvalues --- 0.32860 0.33249 0.33318 0.33347 0.33414 Eigenvalues --- 0.33557 0.33579 0.34567 0.35658 0.42605 Eigenvalues --- 0.43078 0.43474 0.49206 0.49941 0.50232 Eigenvalues --- 0.50393 0.50656 0.50899 0.51717 0.52662 Eigenvalues --- 0.53355 0.55505 0.56276 0.56329 0.56609 Eigenvalues --- 0.56791 0.56819 0.57648 1.01162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-9.80561240D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78679 -0.62172 -0.16508 Iteration 1 RMS(Cart)= 0.02526309 RMS(Int)= 0.00027041 Iteration 2 RMS(Cart)= 0.00031074 RMS(Int)= 0.00006154 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84962 0.00000 -0.00046 0.00020 -0.00026 2.84936 R2 2.06126 -0.00002 0.00003 -0.00012 -0.00009 2.06117 R3 2.06589 -0.00001 0.00019 -0.00016 0.00003 2.06591 R4 2.06662 -0.00001 0.00023 -0.00018 0.00005 2.06667 R5 2.64080 0.00004 -0.00068 0.00044 -0.00024 2.64055 R6 2.63605 -0.00011 -0.00041 0.00002 -0.00039 2.63566 R7 2.62457 -0.00029 -0.00108 0.00005 -0.00103 2.62353 R8 2.05032 -0.00003 0.00030 -0.00027 0.00003 2.05035 R9 2.63486 -0.00002 0.00067 -0.00027 0.00041 2.63526 R10 2.04640 0.00005 0.00022 -0.00021 0.00001 2.04641 R11 2.71012 0.00003 -0.00153 0.00085 -0.00068 2.70944 R12 2.62955 -0.00015 -0.00019 -0.00012 -0.00031 2.62925 R13 2.78762 0.00068 -0.00332 0.00324 -0.00008 2.78754 R14 2.59645 0.00029 -0.00127 0.00132 0.00005 2.59650 R15 2.86143 0.00020 -0.00149 0.00137 -0.00012 2.86131 R16 2.05705 -0.00013 0.00137 -0.00099 0.00037 2.05743 R17 2.05900 -0.00016 -0.00005 -0.00060 -0.00065 2.05835 R18 2.62903 -0.00033 -0.00430 0.00169 -0.00260 2.62642 R19 2.64467 0.00086 0.00125 0.00097 0.00222 2.64689 R20 2.65603 0.00031 0.00234 -0.00054 0.00179 2.65782 R21 2.58352 -0.00005 -0.00155 0.00060 -0.00095 2.58258 R22 2.61875 -0.00037 -0.00247 0.00048 -0.00200 2.61675 R23 2.59837 0.00010 -0.00037 0.00040 0.00003 2.59840 R24 2.63905 0.00048 0.00180 -0.00002 0.00178 2.64083 R25 2.04360 -0.00004 0.00036 -0.00040 -0.00004 2.04356 R26 2.61664 -0.00024 -0.00249 0.00069 -0.00179 2.61485 R27 2.04632 0.00001 -0.00024 0.00007 -0.00017 2.04615 R28 2.04715 -0.00013 0.00052 -0.00050 0.00002 2.04717 R29 2.68540 0.00005 0.00075 -0.00012 0.00063 2.68603 R30 2.05583 -0.00001 -0.00024 0.00003 -0.00021 2.05561 R31 2.06650 -0.00001 -0.00008 -0.00005 -0.00013 2.06637 R32 2.06698 -0.00002 -0.00007 -0.00011 -0.00018 2.06680 R33 1.82840 -0.00011 0.00011 -0.00019 -0.00008 1.82833 R34 2.31255 0.00024 0.00035 0.00011 0.00046 2.31301 R35 2.86699 0.00006 -0.00091 0.00088 -0.00003 2.86696 R36 2.06617 0.00003 0.00004 -0.00007 -0.00003 2.06614 R37 2.05650 -0.00002 0.00102 -0.00062 0.00041 2.05691 R38 2.05629 -0.00004 -0.00071 0.00016 -0.00055 2.05574 R39 2.62848 0.00003 -0.00092 0.00053 -0.00039 2.62809 R40 2.04811 -0.00001 0.00006 -0.00012 -0.00007 2.04804 R41 2.04938 -0.00001 0.00012 -0.00015 -0.00003 2.04936 A1 1.94387 0.00001 0.00006 -0.00000 0.00006 1.94392 A2 1.94122 0.00001 0.00019 -0.00001 0.00018 1.94140 A3 1.94089 -0.00000 0.00032 -0.00016 0.00016 1.94105 A4 1.88278 -0.00001 -0.00021 0.00009 -0.00012 1.88266 A5 1.88128 -0.00000 -0.00015 0.00005 -0.00010 1.88118 A6 1.87068 -0.00000 -0.00025 0.00005 -0.00021 1.87047 A7 2.10698 -0.00003 -0.00018 0.00002 -0.00017 2.10681 A8 2.11763 -0.00000 -0.00001 0.00000 -0.00000 2.11763 A9 2.05857 0.00003 0.00019 -0.00002 0.00017 2.05874 A10 2.11608 -0.00002 0.00035 -0.00016 0.00019 2.11628 A11 2.08585 0.00001 -0.00055 0.00022 -0.00033 2.08552 A12 2.08125 0.00001 0.00020 -0.00006 0.00014 2.08138 A13 2.09812 0.00004 -0.00052 0.00031 -0.00021 2.09791 A14 2.10462 -0.00019 0.00262 -0.00219 0.00043 2.10504 A15 2.08045 0.00016 -0.00210 0.00189 -0.00022 2.08023 A16 2.10401 -0.00003 0.00009 0.00052 0.00060 2.10461 A17 2.07878 0.00001 0.00011 -0.00015 -0.00004 2.07874 A18 2.09988 0.00002 -0.00030 -0.00028 -0.00059 2.09929 A19 2.04569 0.00042 -0.00190 0.00311 0.00073 2.04642 A20 2.16031 -0.00031 0.00314 -0.00174 0.00092 2.16123 A21 2.07664 -0.00010 0.00119 -0.00195 -0.00123 2.07541 A22 1.98412 0.00051 -0.00267 0.00426 0.00158 1.98569 A23 1.88625 -0.00029 0.00303 -0.00275 0.00028 1.88653 A24 1.85566 -0.00008 0.00033 -0.00128 -0.00095 1.85471 A25 1.92153 -0.00022 0.00260 -0.00201 0.00059 1.92212 A26 1.91343 -0.00004 -0.00142 0.00034 -0.00109 1.91234 A27 1.90028 0.00012 -0.00194 0.00141 -0.00052 1.89975 A28 2.11171 -0.00093 0.00584 -0.00479 0.00105 2.11276 A29 2.10349 0.00080 -0.00591 0.00447 -0.00144 2.10205 A30 2.06792 0.00012 0.00008 0.00032 0.00041 2.06833 A31 2.10288 0.00009 -0.00113 0.00079 -0.00033 2.10255 A32 2.09850 -0.00017 0.00049 -0.00001 0.00048 2.09898 A33 2.08179 0.00008 0.00063 -0.00077 -0.00015 2.08165 A34 2.10162 -0.00007 0.00150 -0.00106 0.00044 2.10206 A35 1.98704 -0.00015 -0.00132 -0.00019 -0.00150 1.98554 A36 2.19451 0.00023 -0.00019 0.00125 0.00106 2.19557 A37 2.08011 0.00007 -0.00073 0.00046 -0.00027 2.07984 A38 2.10736 0.00002 -0.00002 0.00029 0.00028 2.10764 A39 2.09571 -0.00009 0.00075 -0.00076 -0.00001 2.09570 A40 2.10041 0.00017 -0.00114 0.00126 0.00012 2.10053 A41 2.08548 -0.00012 0.00078 -0.00094 -0.00016 2.08532 A42 2.09728 -0.00005 0.00037 -0.00033 0.00004 2.09731 A43 2.11341 -0.00037 0.00144 -0.00180 -0.00036 2.11304 A44 2.07019 -0.00003 0.00023 -0.00083 -0.00060 2.06959 A45 2.09955 0.00040 -0.00164 0.00262 0.00098 2.10053 A46 2.06331 -0.00000 -0.00154 0.00101 -0.00053 2.06278 A47 1.85165 0.00000 -0.00164 0.00093 -0.00071 1.85094 A48 1.93816 0.00001 -0.00021 0.00006 -0.00015 1.93801 A49 1.93915 0.00000 -0.00066 0.00032 -0.00034 1.93881 A50 1.91218 -0.00002 0.00051 -0.00040 0.00011 1.91229 A51 1.90947 0.00002 0.00081 -0.00020 0.00061 1.91008 A52 1.91219 -0.00001 0.00114 -0.00068 0.00047 1.91266 A53 1.87639 0.00027 -0.00163 0.00248 0.00084 1.87723 A54 2.12442 0.00006 0.00245 -0.00174 0.00069 2.12511 A55 2.05253 -0.00002 -0.00438 0.00283 -0.00156 2.05097 A56 2.10605 -0.00004 0.00215 -0.00121 0.00092 2.10698 A57 1.90151 0.00036 0.00191 0.00148 0.00338 1.90489 A58 1.98642 -0.00031 -0.00352 -0.00058 -0.00410 1.98233 A59 1.87991 0.00006 0.00068 0.00040 0.00107 1.88099 A60 1.88345 -0.00012 -0.00085 -0.00087 -0.00171 1.88173 A61 1.88644 -0.00004 0.00224 -0.00033 0.00190 1.88833 A62 1.92382 0.00006 -0.00012 -0.00008 -0.00021 1.92361 A63 2.09991 -0.00000 -0.00006 0.00018 0.00012 2.10003 A64 2.08420 -0.00005 -0.00051 -0.00014 -0.00065 2.08354 A65 2.09908 0.00005 0.00057 -0.00004 0.00053 2.09961 A66 2.11483 -0.00006 -0.00006 -0.00017 -0.00023 2.11460 A67 2.08599 0.00002 -0.00008 0.00004 -0.00004 2.08595 A68 2.08237 0.00004 0.00014 0.00012 0.00026 2.08264 D1 -3.09167 -0.00000 0.00009 -0.00003 0.00006 -3.09161 D2 0.05074 0.00000 0.00019 0.00015 0.00034 0.05108 D3 -0.99080 0.00000 -0.00001 0.00008 0.00007 -0.99073 D4 2.15161 0.00000 0.00009 0.00026 0.00035 2.15196 D5 1.09276 -0.00000 0.00002 0.00002 0.00004 1.09280 D6 -2.04802 0.00000 0.00011 0.00020 0.00032 -2.04770 D7 -3.13794 0.00000 -0.00014 0.00014 0.00001 -3.13794 D8 0.00663 -0.00002 -0.00049 -0.00056 -0.00105 0.00558 D9 0.00286 -0.00000 -0.00023 -0.00003 -0.00027 0.00260 D10 -3.13575 -0.00002 -0.00058 -0.00074 -0.00132 -3.13708 D11 3.13774 -0.00000 0.00113 -0.00056 0.00057 3.13831 D12 -0.00415 -0.00000 0.00054 -0.00041 0.00013 -0.00402 D13 -0.00306 0.00000 0.00123 -0.00039 0.00084 -0.00222 D14 3.13823 -0.00000 0.00064 -0.00023 0.00041 3.13864 D15 0.00557 -0.00000 -0.00118 0.00041 -0.00077 0.00480 D16 -3.13364 -0.00007 -0.00054 -0.00248 -0.00303 -3.13666 D17 -3.13899 0.00002 -0.00083 0.00111 0.00028 -3.13871 D18 0.00499 -0.00005 -0.00019 -0.00178 -0.00197 0.00302 D19 -3.12098 -0.00002 0.00540 -0.00315 0.00225 -3.11873 D20 -0.01373 0.00001 0.00159 -0.00036 0.00123 -0.01249 D21 0.01826 0.00005 0.00477 -0.00030 0.00447 0.02273 D22 3.12552 0.00007 0.00097 0.00249 0.00345 3.12897 D23 1.57879 -0.00010 -0.04186 0.01587 -0.02599 1.55281 D24 -1.59862 -0.00009 -0.00366 -0.00341 -0.00707 -1.60569 D25 -1.52804 -0.00012 -0.03802 0.01304 -0.02497 -1.55301 D26 1.57772 -0.00011 0.00019 -0.00623 -0.00605 1.57167 D27 0.01354 -0.00001 -0.00061 -0.00006 -0.00066 0.01288 D28 -3.13052 -0.00000 0.00006 -0.00014 -0.00008 -3.13060 D29 3.12088 0.00001 -0.00439 0.00274 -0.00165 3.11923 D30 -0.02318 0.00002 -0.00373 0.00266 -0.00107 -0.02425 D31 -1.43180 0.00027 0.01376 0.00064 0.01433 -1.41747 D32 0.70680 0.00012 0.01751 -0.00109 0.01635 0.72315 D33 2.74459 0.00007 0.01693 -0.00146 0.01539 2.75998 D34 1.74383 0.00026 -0.02270 0.01896 -0.00367 1.74017 D35 -2.40075 0.00011 -0.01894 0.01723 -0.00165 -2.40240 D36 -0.36296 0.00006 -0.01953 0.01686 -0.00261 -0.36557 D37 3.13333 0.00008 -0.03241 0.01641 -0.01611 3.11722 D38 -0.02874 -0.00009 -0.02273 0.00982 -0.01301 -0.04175 D39 -0.04468 0.00011 0.00614 -0.00309 0.00315 -0.04154 D40 3.07643 -0.00007 0.01582 -0.00968 0.00624 3.08267 D41 2.01158 -0.00020 -0.00251 -0.00298 -0.00549 2.00610 D42 -1.14227 -0.00017 -0.00098 -0.00294 -0.00392 -1.14620 D43 -0.10746 -0.00001 -0.00649 -0.00090 -0.00740 -0.11486 D44 3.02187 0.00001 -0.00497 -0.00086 -0.00583 3.01604 D45 -2.19758 0.00000 -0.00482 -0.00161 -0.00643 -2.20401 D46 0.93175 0.00003 -0.00330 -0.00157 -0.00487 0.92688 D47 3.13369 0.00007 0.00195 0.00143 0.00339 3.13708 D48 -0.00376 0.00002 0.00536 -0.00086 0.00451 0.00075 D49 0.00412 0.00004 0.00051 0.00136 0.00186 0.00598 D50 -3.13333 -0.00001 0.00392 -0.00094 0.00298 -3.13034 D51 -3.13642 -0.00007 0.00048 -0.00255 -0.00207 -3.13848 D52 -0.00399 -0.00004 0.00366 -0.00312 0.00055 -0.00344 D53 -0.00679 -0.00005 0.00201 -0.00254 -0.00053 -0.00732 D54 3.12564 -0.00002 0.00520 -0.00312 0.00208 3.12772 D55 0.00156 -0.00001 -0.00322 0.00086 -0.00236 -0.00080 D56 3.13812 -0.00002 -0.00320 0.00108 -0.00211 3.13601 D57 3.13905 0.00004 -0.00661 0.00313 -0.00347 3.13558 D58 -0.00758 0.00003 -0.00658 0.00336 -0.00322 -0.01080 D59 3.12649 0.00018 0.02539 -0.00433 0.02106 -3.13563 D60 -0.01100 0.00013 0.02876 -0.00659 0.02217 0.01116 D61 -0.00467 -0.00001 0.00337 -0.00191 0.00146 -0.00321 D62 3.13988 0.00003 0.00251 0.00007 0.00258 -3.14072 D63 -3.14059 -0.00001 0.00334 -0.00216 0.00119 -3.13940 D64 0.00396 0.00003 0.00249 -0.00018 0.00231 0.00627 D65 3.06848 0.00018 0.01873 0.00079 0.01951 3.08799 D66 -0.07846 0.00018 0.01876 0.00101 0.01977 -0.05869 D67 0.00204 0.00000 -0.00086 0.00074 -0.00012 0.00192 D68 -3.13309 0.00004 -0.00195 0.00240 0.00045 -3.13264 D69 3.14070 -0.00004 -0.00002 -0.00123 -0.00124 3.13946 D70 0.00556 0.00000 -0.00110 0.00043 -0.00066 0.00490 D71 0.00375 0.00002 -0.00186 0.00152 -0.00034 0.00341 D72 -3.12852 -0.00000 -0.00511 0.00212 -0.00299 -3.13151 D73 3.13885 -0.00001 -0.00077 -0.00015 -0.00092 3.13792 D74 0.00657 -0.00004 -0.00402 0.00045 -0.00357 0.00300 D75 -3.08702 -0.00011 -0.01483 -0.00200 -0.01683 -3.10385 D76 -1.01057 -0.00013 -0.01532 -0.00189 -0.01721 -1.02778 D77 1.12244 -0.00014 -0.01446 -0.00249 -0.01695 1.10549 D78 -1.53087 0.00032 0.03519 0.01795 0.05315 -1.47771 D79 0.57162 0.00022 0.03316 0.01752 0.05068 0.62230 D80 2.71007 0.00014 0.03117 0.01733 0.04849 2.75856 D81 1.59047 0.00015 0.04477 0.01143 0.05621 1.64668 D82 -2.59023 0.00005 0.04274 0.01100 0.05374 -2.53649 D83 -0.45178 -0.00003 0.04075 0.01081 0.05155 -0.40023 D84 -0.00519 0.00000 -0.00082 0.00044 -0.00038 -0.00558 D85 3.13670 0.00000 -0.00023 0.00028 0.00005 3.13675 D86 3.13889 -0.00000 -0.00149 0.00052 -0.00097 3.13792 D87 -0.00240 -0.00000 -0.00090 0.00036 -0.00054 -0.00294 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.088140 0.001800 NO RMS Displacement 0.025267 0.001200 NO Predicted change in Energy=-4.926992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676055 -0.622782 0.893003 2 6 0 0.981542 -0.446131 2.219635 3 6 0 1.360166 -1.205199 3.330026 4 6 0 0.725583 -1.054825 4.555630 5 6 0 -0.315241 -0.137838 4.698848 6 7 0 -0.957709 0.044227 5.967624 7 6 0 -0.379767 1.049605 6.879281 8 6 0 0.816912 0.548994 7.660286 9 6 0 2.079482 1.096840 7.466775 10 6 0 3.181593 0.626091 8.202892 11 6 0 3.023206 -0.389125 9.131176 12 6 0 1.753473 -0.937757 9.330431 13 6 0 0.669520 -0.472891 8.606815 14 1 0 -0.316468 -0.891749 8.767943 15 1 0 1.622278 -1.726074 10.061009 16 1 0 3.866864 -0.754467 9.700567 17 8 0 4.363286 1.259164 7.897145 18 6 0 5.525850 0.902966 8.633284 19 1 0 6.324325 1.541635 8.262051 20 1 0 5.382768 1.079822 9.702834 21 1 0 5.790998 -0.145029 8.467189 22 8 0 2.261659 2.104626 6.561852 23 1 0 3.199987 2.340215 6.572347 24 1 0 -0.103815 1.922012 6.289265 25 1 0 -1.174990 1.328683 7.569327 26 6 0 -2.078208 -0.645391 6.363618 27 8 0 -2.581518 -0.477830 7.466687 28 6 0 -2.691784 -1.614787 5.370908 29 1 0 -3.363079 -1.067595 4.703552 30 1 0 -1.957245 -2.130321 4.754921 31 1 0 -3.283422 -2.334756 5.932179 32 6 0 -0.695500 0.630804 3.603213 33 6 0 -0.054818 0.473576 2.378909 34 1 0 -0.367293 1.077957 1.534417 35 1 0 -1.496983 1.352129 3.712258 36 1 0 1.030535 -1.645366 5.410598 37 1 0 2.166367 -1.925104 3.235161 38 1 0 1.295634 0.077857 0.148647 39 1 0 2.753392 -0.461713 0.985538 40 1 0 1.533186 -1.634532 0.503147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507815 0.000000 3 C 2.525485 1.397321 0.000000 4 C 3.808529 2.427528 1.388314 0.000000 5 C 4.322601 2.814815 2.412452 1.394522 0.000000 6 N 5.756162 4.248360 3.727001 2.456647 1.433774 7 C 6.546664 5.079634 4.550684 3.324120 2.483641 8 C 6.921510 5.533358 4.703560 3.495635 3.244014 9 C 6.806932 5.578414 4.788475 3.864902 3.862712 10 C 7.567087 6.464461 5.515075 4.707439 5.008969 11 C 8.350862 7.207013 6.089748 5.163124 5.554630 12 C 8.443660 7.169448 6.019226 4.885590 5.135272 13 C 7.780647 6.394852 5.371943 4.093151 4.044035 14 H 8.127556 6.690571 5.699149 4.342355 4.138348 15 H 9.234309 7.970943 6.756193 5.618169 5.918551 16 H 9.076903 8.023995 6.860794 6.035581 6.548850 17 O 7.734400 6.824833 5.995865 5.454645 5.836895 18 C 8.778426 7.975317 7.065538 6.595663 7.119087 19 H 8.977415 8.307065 7.517503 7.198963 7.720161 20 H 9.708331 8.814624 7.874982 7.262217 7.680487 21 H 8.633035 7.890086 6.866344 6.464243 7.175416 22 O 6.318032 5.196144 4.712996 4.045563 3.890995 23 H 6.584578 5.624173 5.144663 4.660055 4.691223 24 H 6.226039 4.831976 4.547503 3.543296 2.610959 25 H 7.517312 6.034882 5.551509 4.286684 3.336091 26 C 6.634955 5.155033 4.619360 3.361205 2.477322 27 O 7.833343 6.342551 5.760026 4.443432 3.593402 28 C 6.333540 4.978916 4.555355 3.557617 2.877673 29 H 6.333326 5.042994 4.920828 4.091357 3.186501 30 H 5.512527 4.230914 3.727116 2.897236 2.582501 31 H 7.274653 5.961527 5.441508 4.427780 3.893284 32 C 3.813265 2.426220 2.769711 2.401650 1.391338 33 C 2.530976 1.394730 2.392716 2.771850 2.413247 34 H 2.734812 2.147492 3.379515 3.856276 3.390352 35 H 4.681521 3.406574 3.853482 3.382972 2.142398 36 H 4.676648 3.409224 2.152019 1.082915 2.142509 37 H 2.724363 2.149991 1.084999 2.139365 3.390439 38 H 1.090725 2.159215 3.430972 4.585785 4.831746 39 H 1.093234 2.159327 2.826742 4.148415 4.828050 40 H 1.093635 2.159384 2.864525 4.172637 4.822932 6 7 8 9 10 6 N 0.000000 7 C 1.475101 0.000000 8 C 2.503832 1.514139 0.000000 9 C 3.546826 2.528890 1.389844 0.000000 10 C 4.740128 3.822904 2.427362 1.406458 0.000000 11 C 5.103288 4.326800 2.812707 2.422590 1.384724 12 C 4.429816 3.808996 2.424245 2.778324 2.399268 13 C 3.143344 2.530488 1.400675 2.398278 2.771538 14 H 3.021428 2.709226 2.141774 3.374626 3.854809 15 H 5.152290 4.672896 3.404118 3.861079 3.378866 16 H 6.152177 5.408161 3.894094 3.407624 2.149085 17 O 5.788965 4.855565 3.624530 2.329663 1.375013 18 C 7.062557 6.162332 4.821423 3.643595 2.399466 19 H 7.780402 6.862870 5.628415 4.341543 3.273910 20 H 7.431414 6.417178 5.029993 3.988979 2.702012 21 H 7.199214 6.482818 5.086678 4.039606 2.733765 22 O 3.868163 2.861985 2.390364 1.366640 2.392772 23 H 4.787869 3.817659 3.173504 1.897765 2.365849 24 H 2.087741 1.088743 2.147699 2.614235 4.016876 25 H 2.064580 1.089233 2.140995 3.264331 4.458123 26 C 1.374009 2.454307 3.389634 4.640981 5.715339 27 O 2.270790 2.743322 3.555443 4.919808 5.913890 28 C 2.472936 3.836613 4.715310 5.874569 6.894798 29 H 2.935955 4.256347 5.369168 6.476238 7.612273 30 H 2.682979 4.136819 4.828646 5.836427 6.774509 31 H 3.327124 4.558741 5.302368 6.549166 7.464528 32 C 2.450157 3.317786 4.330580 4.779626 6.015723 33 C 3.725377 4.548709 5.353367 5.552483 6.664563 34 H 4.590263 5.344954 6.261662 6.417159 7.567519 35 H 2.662348 3.371903 4.646079 5.191595 6.525488 36 H 2.667980 3.377699 3.149912 3.584389 4.193265 37 H 4.593960 5.348953 5.246325 5.200601 5.676058 38 H 6.240127 7.003763 7.541609 7.430191 8.290251 39 H 6.232931 6.843754 7.023086 6.699975 7.311421 40 H 6.235647 7.177678 7.517012 7.500062 8.192297 11 12 13 14 15 11 C 0.000000 12 C 1.397470 0.000000 13 C 2.412843 1.383718 0.000000 14 H 3.396762 2.145499 1.083318 0.000000 15 H 2.148167 1.082774 2.143104 2.475247 0.000000 16 H 1.081406 2.153373 3.390957 4.288228 2.472267 17 O 2.456727 3.700256 4.140960 5.223487 4.594244 18 C 2.860179 4.255009 5.047536 6.113249 4.918143 19 H 3.921811 5.308626 6.012819 7.090657 6.001951 20 H 2.837628 4.169064 5.082016 6.102656 4.705596 21 H 2.856769 4.204189 5.133860 6.160290 4.734785 22 O 3.660625 4.144801 3.655183 4.526791 5.227539 23 H 3.745418 4.521563 4.296031 5.256585 5.585215 24 H 4.816230 4.569079 3.421204 3.755837 5.523945 25 H 4.797405 4.100504 2.779257 2.665344 4.833707 26 C 5.809430 4.854816 3.551295 2.990853 5.341551 27 O 5.847335 4.741015 3.445166 2.644816 5.095146 28 C 6.950035 5.991369 4.803477 4.207703 6.373426 29 H 7.800566 6.899564 5.643669 5.082523 7.347770 30 H 6.854798 6.010568 4.948136 4.508942 6.413342 31 H 7.334345 6.234584 5.123082 4.350476 6.440778 32 C 6.739986 6.423308 5.302589 5.397802 7.254660 33 C 7.470716 7.320207 6.340921 6.538527 8.164910 34 H 8.447400 8.326979 7.314295 7.497081 9.193679 35 H 7.268338 6.882798 5.655185 5.655842 7.714385 36 H 4.403587 4.048264 3.423570 3.695148 4.688602 37 H 6.152755 6.188510 5.762303 6.151745 6.850390 38 H 9.159061 9.249121 8.499173 8.822203 10.080465 39 H 8.150428 8.418057 7.901044 8.377040 9.232670 40 H 8.843872 8.857480 8.231935 8.501752 9.558715 16 17 18 19 20 16 H 0.000000 17 O 2.748359 0.000000 18 C 2.576512 1.421384 0.000000 19 H 3.657941 2.014601 1.087784 0.000000 20 H 2.379619 2.081350 1.093475 1.782037 0.000000 21 H 2.365360 2.082083 1.093702 1.780831 1.787101 22 O 4.539012 2.629572 4.048427 4.439920 4.545032 23 H 4.450567 2.068097 3.423855 3.640648 4.019089 24 H 5.879355 4.793708 6.182719 6.734802 6.516466 25 H 5.856790 5.548405 6.798124 7.534251 6.900578 26 C 6.818432 6.889984 8.085202 8.887614 8.354214 27 O 6.829962 7.171663 8.306441 9.166509 8.417630 28 C 7.905819 8.025926 9.193024 9.980578 9.551173 29 H 8.794333 8.678109 9.916601 10.645036 10.300198 30 H 7.763545 7.830153 8.957636 9.714300 9.416085 31 H 8.235573 8.674647 9.766375 10.619017 10.048883 32 C 7.740276 6.665134 8.005054 8.474216 8.622780 33 C 8.396092 7.112505 8.393178 8.743316 9.141923 34 H 9.379332 7.930670 9.227874 9.500200 9.989306 35 H 8.310743 7.201713 8.587108 9.050380 9.126452 36 H 5.219415 5.072124 6.089955 6.805290 6.692673 37 H 6.787014 6.058062 6.958724 7.387592 7.823402 38 H 9.926891 8.416959 9.516543 9.657002 10.439879 39 H 8.790748 7.302293 8.248447 8.349407 9.234782 40 H 9.529591 8.429362 9.406347 9.656274 10.335435 21 22 23 24 25 21 H 0.000000 22 O 4.598640 0.000000 23 H 4.059582 0.967508 0.000000 24 H 6.615499 2.388120 3.342175 0.000000 25 H 7.176557 3.664375 4.599737 1.771443 0.000000 26 C 8.160868 5.141627 6.067681 3.239647 2.483245 27 O 8.438648 5.562748 6.493614 3.644801 2.291800 28 C 9.149029 6.307851 7.197115 4.477713 3.974636 29 H 9.940484 6.719668 7.627542 4.698408 4.329267 30 H 8.818026 6.244911 7.062986 4.712835 4.527418 31 H 9.672966 7.131095 8.018713 5.325174 4.532828 32 C 8.144620 4.435142 5.187742 3.038451 4.055491 33 C 8.463060 5.052069 5.626990 4.170282 5.378330 34 H 9.353265 5.765461 6.300755 4.836365 6.093880 35 H 8.829808 4.776382 5.587302 2.984401 3.870557 36 H 5.852842 4.111385 4.684126 3.845126 4.285956 37 H 6.609140 5.226345 5.513450 5.411246 6.366851 38 H 9.458124 6.794865 7.071686 6.562511 7.920546 39 H 8.080992 6.158179 6.265994 6.478834 7.872990 40 H 9.152788 7.156806 7.443925 6.986267 8.126854 26 27 28 29 30 26 C 0.000000 27 O 1.223993 0.000000 28 C 1.517129 2.386864 0.000000 29 H 2.141255 2.931480 1.093353 0.000000 30 H 2.192614 3.236374 1.088468 1.763064 0.000000 31 H 2.119584 2.509095 1.087849 1.766796 1.785071 32 C 3.340717 4.439884 3.486055 3.348325 3.246882 33 C 4.606962 5.759763 4.501879 4.327097 4.005614 34 H 5.405399 6.520360 5.231902 4.860200 4.815874 35 H 3.370106 4.315171 3.602952 3.212482 3.664211 36 H 3.401835 4.317126 3.722657 4.487492 3.097083 37 H 5.425986 6.522486 5.315952 5.785004 4.399541 38 H 7.108570 8.300289 6.785025 6.615348 6.055992 39 H 7.232001 8.394451 7.085971 7.183449 6.259601 40 H 6.954544 8.170657 6.445608 6.475973 5.523269 31 32 33 34 35 31 H 0.000000 32 C 4.573398 0.000000 33 C 5.562045 1.390724 0.000000 34 H 6.284165 2.141864 1.084473 0.000000 35 H 4.659671 1.083778 2.151630 2.468676 0.000000 36 H 4.399720 3.380354 3.854744 4.939149 4.272901 37 H 6.094418 3.854661 3.379423 4.281394 4.938421 38 H 7.761296 4.025468 2.637117 2.384509 4.703382 39 H 8.026249 4.465498 3.271436 3.522857 5.365697 40 H 7.291394 4.439504 3.237956 3.468852 5.329208 36 37 38 39 40 36 H 0.000000 37 H 2.469999 0.000000 38 H 5.543276 3.781084 0.000000 39 H 4.893917 2.747165 1.765383 0.000000 40 H 4.933138 2.819441 1.764760 1.759860 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.750105 3.625017 0.608585 2 6 0 3.081216 2.301107 0.337738 3 6 0 2.101789 1.806210 1.202786 4 6 0 1.481757 0.586707 0.966595 5 6 0 1.834056 -0.175367 -0.146877 6 7 0 1.179391 -1.422665 -0.414025 7 6 0 -0.045167 -1.380438 -1.235364 8 6 0 -1.287996 -0.999396 -0.458961 9 6 0 -1.967746 0.182424 -0.728972 10 6 0 -3.124116 0.521652 -0.003811 11 6 0 -3.601437 -0.318007 0.988458 12 6 0 -2.921882 -1.509023 1.257913 13 6 0 -1.785163 -1.842612 0.542887 14 1 0 -1.263689 -2.770320 0.745377 15 1 0 -3.295410 -2.173365 2.027020 16 1 0 -4.490492 -0.062666 1.548656 17 8 0 -3.681119 1.721586 -0.378736 18 6 0 -4.891644 2.124786 0.247676 19 1 0 -5.171773 3.067196 -0.217795 20 1 0 -5.682253 1.386998 0.085519 21 1 0 -4.747331 2.277660 1.320983 22 8 0 -1.521740 1.025251 -1.707965 23 1 0 -2.121341 1.784069 -1.735281 24 1 0 0.118196 -0.676747 -2.049915 25 1 0 -0.167433 -2.379218 -1.652397 26 6 0 1.638023 -2.638380 0.032736 27 8 0 1.034787 -3.678399 -0.196668 28 6 0 2.941925 -2.653577 0.808163 29 1 0 3.777517 -2.688108 0.103881 30 1 0 3.079540 -1.782158 1.445700 31 1 0 2.962833 -3.562941 1.404851 32 6 0 2.801223 0.310669 -1.021050 33 6 0 3.417736 1.533114 -0.776807 34 1 0 4.172708 1.894417 -1.466415 35 1 0 3.071035 -0.273161 -1.893357 36 1 0 0.720695 0.215201 1.641482 37 1 0 1.817744 2.385272 2.075271 38 1 0 4.450353 3.886560 -0.185725 39 1 0 3.015649 4.430976 0.687095 40 1 0 4.306220 3.602159 1.549994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3987386 0.2220039 0.1623115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1655.2064749767 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.03D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.70D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.001281 0.000809 -0.001862 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.964929473 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0041 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 0.000064271 -0.000027588 -0.000086538 2 6 -0.000091281 0.000098969 -0.000082005 3 6 0.000219571 -0.000248063 0.000085876 4 6 -0.000329255 0.000238292 0.000275607 5 6 -0.000201885 -0.000069786 -0.000340902 6 7 0.000103142 0.000320587 -0.000248667 7 6 0.000262827 0.000870687 0.000485543 8 6 -0.000510818 -0.000423235 0.000197247 9 6 0.000201301 0.000196136 0.000009460 10 6 0.000157873 0.000061125 -0.000280615 11 6 0.000029925 -0.000093541 0.000047811 12 6 0.000229153 0.000092085 -0.000136915 13 6 -0.000217950 -0.000515612 0.000473737 14 1 0.000057533 0.000237943 -0.000064820 15 1 0.000052606 -0.000032601 0.000082979 16 1 -0.000077294 -0.000038678 0.000029319 17 8 0.000063510 0.000225158 0.000378511 18 6 -0.000098268 -0.000052412 -0.000337814 19 1 0.000083129 -0.000008337 0.000024180 20 1 0.000037736 0.000036334 0.000033496 21 1 -0.000014032 -0.000029929 0.000072175 22 8 0.000143557 0.000022610 -0.000185615 23 1 -0.000116496 0.000066285 -0.000042578 24 1 -0.000016087 -0.000282951 -0.000040559 25 1 -0.000039723 -0.000061930 0.000028775 26 6 0.000280384 -0.001005203 0.000259105 27 8 -0.000084657 0.000240202 -0.000227035 28 6 -0.000563057 0.000433647 -0.000040069 29 1 0.000175396 -0.000142676 -0.000343162 30 1 0.000158714 -0.000001190 0.000046047 31 1 -0.000018083 0.000052772 0.000074713 32 6 -0.000121469 -0.000089767 0.000182728 33 6 0.000050665 -0.000012451 -0.000266156 34 1 0.000009585 0.000007704 0.000001110 35 1 0.000022663 0.000026956 0.000015272 36 1 0.000145430 -0.000132565 -0.000107213 37 1 -0.000021553 0.000017474 0.000016176 38 1 -0.000006267 0.000009034 -0.000013923 39 1 -0.000012431 0.000000388 0.000009444 40 1 -0.000008367 0.000014127 0.000015275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005203 RMS 0.000220743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032917 RMS 0.000189103 Search for a local minimum. Step number 15 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -6.64D-05 DEPred=-4.93D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.0182D+00 4.4597D-01 Trust test= 1.35D+00 RLast= 1.49D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00103 0.00184 0.00626 0.00859 0.00992 Eigenvalues --- 0.01294 0.01573 0.01865 0.01907 0.01923 Eigenvalues --- 0.02077 0.02197 0.02437 0.02623 0.02691 Eigenvalues --- 0.02764 0.02803 0.02824 0.02833 0.02839 Eigenvalues --- 0.02840 0.02846 0.02850 0.02853 0.02864 Eigenvalues --- 0.02870 0.02894 0.02906 0.04296 0.06569 Eigenvalues --- 0.06861 0.06929 0.07073 0.07128 0.07498 Eigenvalues --- 0.10116 0.10198 0.10694 0.13536 0.15744 Eigenvalues --- 0.15799 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16005 Eigenvalues --- 0.16013 0.16033 0.16041 0.16113 0.16493 Eigenvalues --- 0.16642 0.22003 0.22151 0.22825 0.23024 Eigenvalues --- 0.23230 0.24028 0.24501 0.24818 0.24942 Eigenvalues --- 0.24998 0.25138 0.25286 0.25658 0.26808 Eigenvalues --- 0.27890 0.29506 0.30662 0.31294 0.31982 Eigenvalues --- 0.31994 0.32043 0.32079 0.32089 0.32189 Eigenvalues --- 0.32197 0.32220 0.32239 0.32352 0.32743 Eigenvalues --- 0.32867 0.33274 0.33318 0.33348 0.33389 Eigenvalues --- 0.33605 0.33736 0.34537 0.35700 0.42881 Eigenvalues --- 0.43264 0.43733 0.49043 0.49924 0.50229 Eigenvalues --- 0.50394 0.50509 0.50922 0.52268 0.53356 Eigenvalues --- 0.54361 0.55993 0.56204 0.56389 0.56608 Eigenvalues --- 0.56718 0.56828 0.60360 1.01577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.06290384D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.85965 -1.76986 -0.27162 0.18183 Iteration 1 RMS(Cart)= 0.04278139 RMS(Int)= 0.00129344 Iteration 2 RMS(Cart)= 0.00138144 RMS(Int)= 0.00004803 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00004800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84936 0.00008 -0.00048 0.00045 -0.00003 2.84933 R2 2.06117 0.00002 -0.00023 0.00023 0.00000 2.06117 R3 2.06591 -0.00001 -0.00002 0.00005 0.00004 2.06595 R4 2.06667 -0.00002 0.00002 0.00003 0.00005 2.06672 R5 2.64055 0.00022 -0.00044 0.00057 0.00013 2.64068 R6 2.63566 0.00003 -0.00081 0.00034 -0.00047 2.63519 R7 2.62353 0.00012 -0.00208 0.00111 -0.00096 2.62257 R8 2.05035 -0.00003 -0.00005 0.00007 0.00002 2.05037 R9 2.63526 -0.00005 0.00055 -0.00026 0.00029 2.63556 R10 2.04641 0.00003 -0.00011 0.00020 0.00008 2.04649 R11 2.70944 0.00015 -0.00071 0.00010 -0.00060 2.70884 R12 2.62925 0.00000 -0.00058 0.00027 -0.00031 2.62894 R13 2.78754 0.00075 0.00143 0.00004 0.00147 2.78900 R14 2.59650 0.00019 0.00028 0.00010 0.00039 2.59689 R15 2.86131 0.00026 0.00024 -0.00043 -0.00020 2.86111 R16 2.05743 -0.00021 0.00041 -0.00042 -0.00001 2.05742 R17 2.05835 0.00003 -0.00140 0.00084 -0.00056 2.05779 R18 2.62642 0.00047 -0.00485 0.00275 -0.00210 2.62433 R19 2.64689 0.00036 0.00454 -0.00146 0.00307 2.64997 R20 2.65782 0.00002 0.00316 -0.00089 0.00227 2.66009 R21 2.58258 0.00022 -0.00183 0.00094 -0.00089 2.58169 R22 2.61675 0.00018 -0.00386 0.00169 -0.00217 2.61458 R23 2.59840 0.00011 0.00000 0.00003 0.00003 2.59843 R24 2.64083 0.00010 0.00333 -0.00122 0.00211 2.64295 R25 2.04356 -0.00003 -0.00006 0.00005 -0.00001 2.04355 R26 2.61485 0.00024 -0.00308 0.00115 -0.00193 2.61292 R27 2.04615 0.00007 -0.00039 0.00045 0.00006 2.04621 R28 2.04717 -0.00015 -0.00043 0.00024 -0.00019 2.04698 R29 2.68603 -0.00009 0.00098 -0.00052 0.00047 2.68649 R30 2.05561 0.00005 -0.00050 0.00041 -0.00009 2.05552 R31 2.06637 0.00003 -0.00027 0.00031 0.00003 2.06640 R32 2.06680 0.00001 -0.00038 0.00025 -0.00013 2.06667 R33 1.82833 -0.00010 -0.00030 -0.00001 -0.00031 1.82802 R34 2.31301 -0.00014 0.00089 -0.00054 0.00035 2.31336 R35 2.86696 0.00005 -0.00056 0.00037 -0.00019 2.86677 R36 2.06614 0.00003 -0.00013 0.00002 -0.00011 2.06603 R37 2.05691 0.00008 0.00086 0.00051 0.00137 2.05827 R38 2.05574 0.00001 -0.00110 0.00031 -0.00079 2.05495 R39 2.62809 0.00027 -0.00066 0.00067 0.00001 2.62810 R40 2.04804 0.00000 -0.00018 0.00015 -0.00003 2.04802 R41 2.04936 0.00000 -0.00011 0.00012 0.00001 2.04937 A1 1.94392 0.00001 0.00007 0.00007 0.00015 1.94407 A2 1.94140 -0.00001 0.00035 -0.00020 0.00014 1.94154 A3 1.94105 -0.00002 0.00030 -0.00024 0.00006 1.94111 A4 1.88266 0.00001 -0.00022 0.00013 -0.00009 1.88257 A5 1.88118 0.00000 -0.00018 0.00007 -0.00011 1.88107 A6 1.87047 0.00001 -0.00036 0.00019 -0.00017 1.87030 A7 2.10681 0.00000 -0.00034 0.00015 -0.00019 2.10662 A8 2.11763 0.00001 0.00001 0.00005 0.00006 2.11769 A9 2.05874 -0.00002 0.00033 -0.00020 0.00013 2.05887 A10 2.11628 -0.00003 0.00027 -0.00005 0.00022 2.11649 A11 2.08552 0.00003 -0.00058 0.00024 -0.00034 2.08518 A12 2.08138 0.00000 0.00032 -0.00019 0.00013 2.08151 A13 2.09791 0.00005 -0.00014 0.00004 -0.00011 2.09780 A14 2.10504 -0.00025 0.00015 -0.00084 -0.00069 2.10436 A15 2.08023 0.00020 -0.00001 0.00080 0.00079 2.08102 A16 2.10461 -0.00012 0.00124 -0.00093 0.00032 2.10494 A17 2.07874 0.00001 -0.00026 0.00008 -0.00017 2.07857 A18 2.09929 0.00012 -0.00100 0.00089 -0.00010 2.09918 A19 2.04642 0.00046 0.00411 -0.00049 0.00395 2.05036 A20 2.16123 -0.00088 -0.00073 -0.00288 -0.00329 2.15794 A21 2.07541 0.00043 -0.00408 0.00320 -0.00056 2.07485 A22 1.98569 0.00044 0.00380 -0.00167 0.00214 1.98783 A23 1.88653 -0.00032 -0.00095 -0.00027 -0.00122 1.88531 A24 1.85471 -0.00006 -0.00050 -0.00081 -0.00131 1.85341 A25 1.92212 -0.00022 0.00069 -0.00070 -0.00001 1.92210 A26 1.91234 0.00004 -0.00288 0.00241 -0.00045 1.91189 A27 1.89975 0.00012 -0.00032 0.00112 0.00079 1.90055 A28 2.11276 -0.00103 0.00000 -0.00098 -0.00098 2.11178 A29 2.10205 0.00101 -0.00072 0.00113 0.00041 2.10245 A30 2.06833 0.00002 0.00075 -0.00016 0.00059 2.06892 A31 2.10255 0.00012 -0.00022 0.00011 -0.00011 2.10243 A32 2.09898 -0.00018 -0.00000 0.00034 0.00034 2.09932 A33 2.08165 0.00006 0.00021 -0.00045 -0.00023 2.08141 A34 2.10206 -0.00017 0.00062 -0.00069 -0.00008 2.10198 A35 1.98554 0.00010 -0.00261 0.00175 -0.00086 1.98468 A36 2.19557 0.00007 0.00200 -0.00105 0.00094 2.19652 A37 2.07984 0.00012 -0.00058 0.00064 0.00006 2.07989 A38 2.10764 0.00002 0.00057 0.00025 0.00082 2.10846 A39 2.09570 -0.00015 0.00001 -0.00089 -0.00089 2.09481 A40 2.10053 0.00018 0.00071 -0.00009 0.00063 2.10116 A41 2.08532 -0.00016 -0.00065 -0.00034 -0.00099 2.08433 A42 2.09731 -0.00002 -0.00007 0.00042 0.00035 2.09767 A43 2.11304 -0.00028 -0.00129 0.00020 -0.00109 2.11195 A44 2.06959 -0.00003 -0.00166 0.00024 -0.00142 2.06817 A45 2.10053 0.00031 0.00300 -0.00046 0.00253 2.10307 A46 2.06278 0.00012 -0.00176 0.00090 -0.00087 2.06192 A47 1.85094 0.00011 -0.00157 0.00126 -0.00031 1.85064 A48 1.93801 0.00000 -0.00006 -0.00014 -0.00020 1.93781 A49 1.93881 0.00003 -0.00052 0.00024 -0.00028 1.93853 A50 1.91229 -0.00007 0.00015 -0.00049 -0.00034 1.91195 A51 1.91008 -0.00002 0.00118 -0.00029 0.00089 1.91097 A52 1.91266 -0.00005 0.00078 -0.00055 0.00023 1.91289 A53 1.87723 0.00018 0.00144 -0.00056 0.00088 1.87811 A54 2.12511 0.00006 0.00197 -0.00057 0.00139 2.12650 A55 2.05097 -0.00025 -0.00393 -0.00030 -0.00424 2.04673 A56 2.10698 0.00018 0.00209 0.00080 0.00288 2.10986 A57 1.90489 0.00044 0.00723 0.00115 0.00837 1.91326 A58 1.98233 -0.00031 -0.00863 -0.00003 -0.00866 1.97367 A59 1.88099 -0.00009 0.00177 -0.00133 0.00040 1.88139 A60 1.88173 -0.00016 -0.00338 -0.00066 -0.00402 1.87771 A61 1.88833 0.00004 0.00381 0.00118 0.00495 1.89328 A62 1.92361 0.00011 -0.00009 -0.00021 -0.00032 1.92329 A63 2.10003 0.00003 0.00032 0.00002 0.00034 2.10037 A64 2.08354 -0.00002 -0.00121 0.00042 -0.00079 2.08275 A65 2.09961 -0.00001 0.00089 -0.00044 0.00045 2.10006 A66 2.11460 -0.00004 -0.00049 0.00009 -0.00040 2.11420 A67 2.08595 0.00002 -0.00004 0.00009 0.00005 2.08600 A68 2.08264 0.00002 0.00053 -0.00018 0.00034 2.08298 D1 -3.09161 -0.00000 -0.00003 0.00007 0.00004 -3.09158 D2 0.05108 -0.00000 0.00064 -0.00026 0.00037 0.05145 D3 -0.99073 0.00000 -0.00003 0.00014 0.00012 -0.99061 D4 2.15196 0.00000 0.00065 -0.00019 0.00046 2.15242 D5 1.09280 -0.00000 -0.00006 0.00009 0.00004 1.09283 D6 -2.04770 0.00000 0.00062 -0.00024 0.00037 -2.04733 D7 -3.13794 0.00000 0.00007 0.00007 0.00013 -3.13781 D8 0.00558 -0.00001 -0.00203 0.00059 -0.00145 0.00413 D9 0.00260 0.00000 -0.00059 0.00039 -0.00020 0.00240 D10 -3.13708 -0.00001 -0.00268 0.00091 -0.00178 -3.13885 D11 3.13831 -0.00000 0.00080 0.00012 0.00093 3.13924 D12 -0.00402 -0.00001 0.00012 -0.00029 -0.00017 -0.00419 D13 -0.00222 0.00000 0.00146 -0.00020 0.00126 -0.00096 D14 3.13864 -0.00001 0.00078 -0.00062 0.00016 3.13880 D15 0.00480 -0.00001 -0.00158 0.00008 -0.00150 0.00330 D16 -3.13666 -0.00003 -0.00548 0.00099 -0.00448 -3.14114 D17 -3.13871 0.00000 0.00052 -0.00044 0.00008 -3.13863 D18 0.00302 -0.00002 -0.00338 0.00048 -0.00291 0.00011 D19 -3.11873 -0.00006 0.00281 -0.00231 0.00050 -3.11823 D20 -0.01249 0.00001 0.00286 -0.00073 0.00212 -0.01037 D21 0.02273 -0.00003 0.00665 -0.00321 0.00344 0.02618 D22 3.12897 0.00003 0.00670 -0.00164 0.00507 3.13404 D23 1.55281 0.00006 -0.04570 0.01754 -0.02820 1.52460 D24 -1.60569 -0.00003 -0.02492 0.00594 -0.01894 -1.62464 D25 -1.55301 0.00000 -0.04577 0.01596 -0.02985 -1.58286 D26 1.57167 -0.00009 -0.02499 0.00436 -0.02059 1.55109 D27 0.01288 -0.00000 -0.00200 0.00092 -0.00108 0.01180 D28 -3.13060 0.00000 -0.00061 0.00085 0.00024 -3.13036 D29 3.11923 0.00005 -0.00190 0.00245 0.00055 3.11978 D30 -0.02425 0.00006 -0.00051 0.00238 0.00187 -0.02238 D31 -1.41747 0.00025 0.00728 -0.00343 0.00393 -1.41354 D32 0.72315 0.00002 0.01001 -0.00564 0.00445 0.72760 D33 2.75998 -0.00002 0.00891 -0.00488 0.00411 2.76409 D34 1.74017 0.00035 -0.01240 0.00764 -0.00485 1.73532 D35 -2.40240 0.00012 -0.00967 0.00543 -0.00432 -2.40672 D36 -0.36557 0.00007 -0.01077 0.00618 -0.00467 -0.37023 D37 3.11722 0.00031 -0.01852 0.01458 -0.00379 3.11343 D38 -0.04175 -0.00001 -0.01145 0.00991 -0.00139 -0.04315 D39 -0.04154 0.00022 0.00302 0.00276 0.00563 -0.03591 D40 3.08267 -0.00010 0.01009 -0.00191 0.00803 3.09070 D41 2.00610 -0.00021 -0.02433 0.00185 -0.02248 1.98362 D42 -1.14620 -0.00022 -0.02143 0.00021 -0.02122 -1.16742 D43 -0.11486 0.00006 -0.02626 0.00388 -0.02238 -0.13724 D44 3.01604 0.00005 -0.02337 0.00224 -0.02113 2.99491 D45 -2.20401 0.00002 -0.02449 0.00142 -0.02307 -2.22708 D46 0.92688 0.00001 -0.02160 -0.00021 -0.02181 0.90507 D47 3.13708 0.00003 0.00640 -0.00266 0.00374 3.14082 D48 0.00075 -0.00003 0.00816 -0.00351 0.00464 0.00539 D49 0.00598 0.00003 0.00356 -0.00106 0.00250 0.00849 D50 -3.13034 -0.00003 0.00532 -0.00191 0.00340 -3.12694 D51 -3.13848 -0.00004 -0.00449 0.00147 -0.00303 -3.14151 D52 -0.00344 -0.00006 0.00218 -0.00171 0.00046 -0.00298 D53 -0.00732 -0.00005 -0.00167 -0.00013 -0.00181 -0.00913 D54 3.12772 -0.00007 0.00499 -0.00331 0.00168 3.12940 D55 -0.00080 0.00002 -0.00392 0.00205 -0.00188 -0.00267 D56 3.13601 0.00001 -0.00328 0.00192 -0.00136 3.13465 D57 3.13558 0.00007 -0.00566 0.00290 -0.00277 3.13282 D58 -0.01080 0.00007 -0.00501 0.00276 -0.00225 -0.01305 D59 -3.13563 -0.00000 0.03579 -0.01198 0.02381 -3.11182 D60 0.01116 -0.00006 0.03752 -0.01283 0.02469 0.03586 D61 -0.00321 -0.00004 0.00227 -0.00179 0.00048 -0.00273 D62 -3.14072 -0.00000 0.00481 -0.00186 0.00295 -3.13778 D63 -3.13940 -0.00003 0.00156 -0.00165 -0.00010 -3.13950 D64 0.00627 0.00001 0.00410 -0.00172 0.00237 0.00864 D65 3.08799 0.00014 0.03757 -0.00115 0.03643 3.12442 D66 -0.05869 0.00014 0.03825 -0.00128 0.03697 -0.02172 D67 0.00192 0.00002 -0.00038 0.00060 0.00022 0.00214 D68 -3.13264 0.00005 0.00103 0.00058 0.00160 -3.13104 D69 3.13946 -0.00002 -0.00290 0.00068 -0.00222 3.13724 D70 0.00490 0.00001 -0.00149 0.00065 -0.00085 0.00405 D71 0.00341 0.00003 0.00008 0.00037 0.00045 0.00386 D72 -3.13151 0.00005 -0.00668 0.00360 -0.00309 -3.13460 D73 3.13792 -0.00000 -0.00134 0.00039 -0.00094 3.13698 D74 0.00300 0.00002 -0.00809 0.00362 -0.00448 -0.00148 D75 -3.10385 -0.00006 -0.03312 0.00382 -0.02930 -3.13315 D76 -1.02778 -0.00007 -0.03391 0.00391 -0.03000 -1.05778 D77 1.10549 -0.00011 -0.03331 0.00328 -0.03003 1.07546 D78 -1.47771 0.00040 0.10009 0.01129 0.11140 -1.36631 D79 0.62230 0.00030 0.09524 0.01125 0.10647 0.72877 D80 2.75856 0.00017 0.09072 0.01001 0.10071 2.85927 D81 1.64668 0.00008 0.10708 0.00666 0.11377 1.76045 D82 -2.53649 -0.00001 0.10224 0.00661 0.10884 -2.42765 D83 -0.40023 -0.00015 0.09771 0.00538 0.10308 -0.29715 D84 -0.00558 -0.00000 -0.00017 -0.00045 -0.00063 -0.00620 D85 3.13675 0.00001 0.00051 -0.00004 0.00047 3.13722 D86 3.13792 -0.00001 -0.00157 -0.00038 -0.00195 3.13596 D87 -0.00294 0.00000 -0.00089 0.00003 -0.00086 -0.00380 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.200144 0.001800 NO RMS Displacement 0.042831 0.001200 NO Predicted change in Energy=-5.540421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687502 -0.604461 0.903136 2 6 0 0.988182 -0.431748 2.227741 3 6 0 1.387003 -1.168090 3.346417 4 6 0 0.748796 -1.021710 4.570045 5 6 0 -0.315426 -0.130286 4.703908 6 7 0 -0.962415 0.048885 5.970437 7 6 0 -0.392328 1.052301 6.890421 8 6 0 0.804032 0.555856 7.674365 9 6 0 2.067339 1.094785 7.468955 10 6 0 3.171710 0.625338 8.204814 11 6 0 3.012473 -0.377247 9.144895 12 6 0 1.739635 -0.916453 9.357476 13 6 0 0.654847 -0.454716 8.635061 14 1 0 -0.332876 -0.866556 8.802846 15 1 0 1.608568 -1.694382 10.099176 16 1 0 3.856067 -0.739957 9.716051 17 8 0 4.354824 1.248602 7.884664 18 6 0 5.528283 0.861262 8.587514 19 1 0 6.333205 1.475276 8.189701 20 1 0 5.422490 1.046663 9.659969 21 1 0 5.757221 -0.194713 8.418580 22 8 0 2.250132 2.092808 6.554103 23 1 0 3.192953 2.308868 6.541206 24 1 0 -0.119335 1.928983 6.305393 25 1 0 -1.191997 1.322510 7.578386 26 6 0 -2.077810 -0.652154 6.361461 27 8 0 -2.586995 -0.493340 7.463330 28 6 0 -2.673186 -1.625177 5.361398 29 1 0 -3.257168 -1.076101 4.617912 30 1 0 -1.919968 -2.202724 4.827131 31 1 0 -3.342137 -2.290164 5.902514 32 6 0 -0.716504 0.615005 3.599804 33 6 0 -0.072629 0.461032 2.376757 34 1 0 -0.401214 1.047279 1.525616 35 1 0 -1.536215 1.316533 3.702156 36 1 0 1.067474 -1.597847 5.429875 37 1 0 2.211466 -1.867949 3.258643 38 1 0 1.288701 0.077324 0.150934 39 1 0 2.760156 -0.413625 0.993677 40 1 0 1.571962 -1.623969 0.524520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507800 0.000000 3 C 2.525391 1.397388 0.000000 4 C 3.808082 2.427292 1.387804 0.000000 5 C 4.322318 2.814546 2.412070 1.394678 0.000000 6 N 5.755559 4.247776 3.726428 2.456728 1.433455 7 C 6.551194 5.084171 4.544901 3.314790 2.487020 8 C 6.926500 5.538499 4.694995 3.482609 3.247706 9 C 6.792768 5.564639 4.751714 3.823845 3.850176 10 C 7.551807 6.450630 5.477736 4.668493 4.998743 11 C 8.350675 7.207478 6.073709 5.144786 5.555022 12 C 8.460255 7.185592 6.026649 4.890024 5.147527 13 C 7.802017 6.416025 5.386531 4.105443 4.062099 14 H 8.158189 6.720584 5.729007 4.371578 4.164576 15 H 9.260741 7.996162 6.776860 5.635867 5.937767 16 H 9.076812 8.024621 6.844839 6.017965 6.549400 17 O 7.700012 6.794015 5.936670 5.398561 5.816338 18 C 8.714907 7.920297 6.981230 6.521437 7.086219 19 H 8.888301 8.231098 7.410108 7.107916 7.676775 20 H 9.662219 8.779909 7.813529 7.213107 7.672773 21 H 8.556425 7.818338 6.765583 6.370202 7.118988 22 O 6.286911 5.165589 4.654858 3.986317 3.866194 23 H 6.522400 5.565785 5.055429 4.577349 4.651221 24 H 6.234371 4.840132 4.540534 3.531525 2.616064 25 H 7.520885 6.038212 5.546521 4.279272 3.337907 26 C 6.631227 5.151361 4.621862 3.366815 2.475041 27 O 7.830697 6.340116 5.761677 4.447221 3.592526 28 C 6.319301 4.964845 4.555679 3.563758 2.868105 29 H 6.202562 4.914377 4.815961 4.006619 3.091247 30 H 5.564713 4.283750 3.768161 2.929708 2.623879 31 H 7.289215 5.975728 5.491580 4.485553 3.906752 32 C 3.812921 2.425737 2.769183 2.401522 1.391175 33 C 2.530790 1.394482 2.392656 2.771962 2.413345 34 H 2.734678 2.147305 3.379481 3.856395 3.390509 35 H 4.681569 3.406312 3.852934 3.382586 2.141755 36 H 4.675748 3.408773 2.151183 1.082958 2.143170 37 H 2.723850 2.149850 1.085010 2.138994 3.390198 38 H 1.090725 2.159304 3.431010 4.585620 4.831759 39 H 1.093253 2.159430 2.826685 4.147980 4.827556 40 H 1.093662 2.159434 2.864461 4.172120 4.822925 6 7 8 9 10 6 N 0.000000 7 C 1.475878 0.000000 8 C 2.506137 1.514035 0.000000 9 C 3.538202 2.527147 1.388734 0.000000 10 C 4.734525 3.822603 2.427366 1.407659 0.000000 11 C 5.104753 4.326538 2.812535 2.422587 1.383577 12 C 4.439029 3.808886 2.424027 2.778304 2.399289 13 C 3.157431 2.532083 1.402302 2.399144 2.772405 14 H 3.042514 2.709781 2.142262 3.374486 3.855582 15 H 5.166761 4.673753 3.404491 3.861086 3.378331 16 H 6.153833 5.407886 3.893909 3.408117 2.148537 17 O 5.777250 4.854123 3.623844 2.330035 1.375032 18 C 7.045439 6.162001 4.821375 3.644700 2.399073 19 H 7.757950 6.862932 5.628735 4.343024 3.273785 20 H 7.441453 6.440694 5.051106 4.007480 2.713116 21 H 7.155854 6.458117 5.064710 4.022415 2.720854 22 O 3.852109 2.859783 2.389228 1.366169 2.393245 23 H 4.764491 3.815121 3.172387 1.897820 2.366921 24 H 2.087522 1.088740 2.147596 2.613677 4.017247 25 H 2.064057 1.088935 2.140351 3.269114 4.463228 26 C 1.374213 2.454753 3.389398 4.632559 5.708537 27 O 2.272003 2.744776 3.555899 4.917825 5.913030 28 C 2.469848 3.835247 4.711451 5.857693 6.878419 29 H 2.891507 4.231041 5.338402 6.418066 7.555875 30 H 2.700703 4.145605 4.810060 5.809597 6.732895 31 H 3.337491 4.566115 5.331980 6.570697 7.498730 32 C 2.449666 3.335339 4.349434 4.790648 6.026976 33 C 3.725066 4.563439 5.370491 5.559820 6.672255 34 H 4.590007 5.364815 6.285000 6.435782 7.586535 35 H 2.661066 3.397548 4.672668 5.217619 6.551049 36 H 2.669153 3.359688 3.121790 3.522477 4.131664 37 H 4.593647 5.338297 5.230133 5.150271 5.621668 38 H 6.239787 7.014066 7.554198 7.429330 8.289212 39 H 6.232141 6.845341 7.028364 6.684648 7.297213 40 H 6.235344 7.179524 7.514095 7.474102 8.161219 11 12 13 14 15 11 C 0.000000 12 C 1.398588 0.000000 13 C 2.413365 1.382696 0.000000 14 H 3.398202 2.146021 1.083218 0.000000 15 H 2.148591 1.082808 2.142426 2.476888 0.000000 16 H 1.081401 2.153836 3.390827 4.289197 2.471631 17 O 2.456313 3.700790 4.141765 5.224125 4.594251 18 C 2.859000 4.255228 5.048211 6.114320 4.917377 19 H 3.920651 5.308950 6.013898 7.092021 6.001252 20 H 2.846227 4.184346 5.102450 6.125301 4.717227 21 H 2.845083 4.188488 5.113579 6.139081 4.720671 22 O 3.659855 4.144292 3.655845 4.526214 5.227041 23 H 3.745262 4.521747 4.296930 5.256405 5.585287 24 H 4.815568 4.568094 3.421802 3.754718 5.523334 25 H 4.797988 4.095434 2.772351 2.651302 4.826923 26 C 5.808102 4.859922 3.560288 3.008508 5.352209 27 O 5.847664 4.741998 3.447316 2.648518 5.098327 28 C 6.942542 5.995325 4.812759 4.230381 6.386294 29 H 7.764687 6.888904 5.641584 5.109703 7.355401 30 H 6.804736 5.964161 4.917879 4.484475 6.364232 31 H 7.386024 6.296686 5.177988 4.415228 6.517393 32 C 6.755581 6.444282 5.327168 5.423453 7.278810 33 C 7.485203 7.342493 6.366646 6.566950 8.191947 34 H 8.469707 8.353293 7.342715 7.524992 9.222899 35 H 7.292658 6.906523 5.680812 5.677230 7.738032 36 H 4.367409 4.042542 3.427860 3.724607 4.701540 37 H 6.124685 6.190616 5.772881 6.181799 6.869243 38 H 9.168935 9.270994 8.524391 8.853022 10.109836 39 H 8.155203 8.440819 7.926207 8.411606 9.266963 40 H 8.828378 8.862832 8.245552 8.528350 9.574985 16 17 18 19 20 16 H 0.000000 17 O 2.749019 0.000000 18 C 2.575618 1.421631 0.000000 19 H 3.656941 2.014552 1.087735 0.000000 20 H 2.376729 2.081441 1.093492 1.781797 0.000000 21 H 2.365399 2.082052 1.093634 1.781294 1.787207 22 O 4.538888 2.629222 4.049412 4.441622 4.561215 23 H 4.451370 2.068572 3.425888 3.643295 4.036172 24 H 5.878746 4.793237 6.184149 6.737339 6.537851 25 H 5.857161 5.555763 6.811259 7.551537 6.939778 26 C 6.817028 6.878357 8.068357 8.866430 8.367833 27 O 6.829979 7.169431 8.304004 9.163680 8.446815 28 C 7.897959 8.001150 9.157199 9.936155 9.547587 29 H 8.757975 8.603391 9.833375 10.547154 10.259870 30 H 7.707387 7.786731 8.888472 9.641028 9.371581 31 H 8.292186 8.700287 9.789028 10.631181 10.103048 32 C 7.755824 6.669321 7.995953 8.456100 8.637082 33 C 8.410842 7.110531 8.372807 8.709404 9.142455 34 H 9.402227 7.943420 9.223011 9.483965 10.004160 35 H 8.335034 7.225118 8.601228 9.060410 9.164712 36 H 5.184933 4.993489 5.993056 6.692432 6.622182 37 H 6.758342 5.975528 6.844467 7.244391 7.731921 38 H 9.937343 8.401404 9.474413 9.592865 10.413913 39 H 8.797007 7.265788 8.182556 8.253325 9.182869 40 H 9.512248 8.376617 9.318836 9.540951 10.267194 21 22 23 24 25 21 H 0.000000 22 O 4.583525 0.000000 23 H 4.045729 0.967346 0.000000 24 H 6.596178 2.388110 3.342330 0.000000 25 H 7.162369 3.672978 4.612638 1.771701 0.000000 26 C 8.113489 5.128646 6.048214 3.240530 2.482915 27 O 8.404024 5.559915 6.489258 3.646617 2.292721 28 C 9.080989 6.283711 7.161022 4.477201 3.974647 29 H 9.822481 6.642377 7.533998 4.660914 4.333899 30 H 8.710330 6.230872 7.030965 4.743262 4.530631 31 H 9.670565 7.135019 8.016634 5.324469 4.525822 32 C 8.110818 4.439901 5.177342 3.066490 4.068879 33 C 8.421448 5.050558 5.605457 4.194191 5.389998 34 H 9.326404 5.780004 6.298077 4.868585 6.110410 35 H 8.816049 4.803398 5.604458 3.026464 3.891488 36 H 5.735405 4.035283 4.584227 3.822770 4.271978 37 H 6.480512 5.152586 5.402252 5.397407 6.357890 38 H 9.401896 6.781379 7.031467 6.579404 7.929148 39 H 8.009963 6.120512 6.194703 6.480247 7.873504 40 H 9.048499 7.115491 7.368535 6.993028 8.128852 26 27 28 29 30 26 C 0.000000 27 O 1.224175 0.000000 28 C 1.517028 2.388849 0.000000 29 H 2.147227 2.980796 1.093294 0.000000 30 H 2.187087 3.211925 1.089191 1.761009 0.000000 31 H 2.119489 2.496990 1.087433 1.769568 1.785122 32 C 3.329504 4.433283 3.456910 3.217352 3.300644 33 C 4.597586 5.753788 4.474734 4.186507 4.063568 34 H 5.392999 6.512111 5.197797 4.714606 4.875360 35 H 3.352753 4.304208 3.563628 3.086257 3.714566 36 H 3.413942 4.325508 3.741386 4.431031 3.107087 37 H 5.431714 6.526420 5.323564 5.690395 4.431814 38 H 7.101843 8.295650 6.763430 6.476820 6.112364 39 H 7.230208 8.393735 7.075736 7.055646 6.308709 40 H 6.952348 8.168373 6.435578 6.354252 5.571445 31 32 33 34 35 31 H 0.000000 32 C 4.542734 0.000000 33 C 5.539831 1.390728 0.000000 34 H 6.240576 2.142084 1.084479 0.000000 35 H 4.594692 1.083764 2.151894 2.469423 0.000000 36 H 4.488581 3.380599 3.854912 4.939329 4.272917 37 H 6.165292 3.854148 3.379196 4.281125 4.937888 38 H 7.754375 4.025500 2.637184 2.384612 4.703931 39 H 8.053326 4.465102 3.271484 3.522990 5.365455 40 H 7.315396 4.439308 3.237699 3.468600 5.329605 36 37 38 39 40 36 H 0.000000 37 H 2.468992 0.000000 38 H 5.542775 3.780666 0.000000 39 H 4.893609 2.747033 1.765340 0.000000 40 H 4.931298 2.818496 1.764710 1.759785 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.739582 3.625210 0.601719 2 6 0 3.073369 2.299475 0.333303 3 6 0 2.068099 1.822118 1.178438 4 6 0 1.450164 0.601601 0.945000 5 6 0 1.829199 -0.179078 -0.146786 6 7 0 1.177227 -1.427720 -0.412525 7 6 0 -0.046415 -1.395077 -1.237055 8 6 0 -1.293455 -1.011455 -0.468921 9 6 0 -1.959116 0.178154 -0.734074 10 6 0 -3.118172 0.523222 -0.013642 11 6 0 -3.611363 -0.319983 0.966182 12 6 0 -2.945737 -1.521429 1.229844 13 6 0 -1.807645 -1.860528 0.521601 14 1 0 -1.294398 -2.793601 0.719879 15 1 0 -3.333726 -2.189012 1.988968 16 1 0 -4.503260 -0.062509 1.520849 17 8 0 -3.659002 1.732439 -0.382436 18 6 0 -4.845518 2.163538 0.271298 19 1 0 -5.100779 3.123594 -0.171763 20 1 0 -5.663013 1.456032 0.107398 21 1 0 -4.679252 2.289757 1.344824 22 8 0 -1.499068 1.023721 -1.703502 23 1 0 -2.077752 1.798811 -1.714440 24 1 0 0.118213 -0.697548 -2.056631 25 1 0 -0.164171 -2.397603 -1.645534 26 6 0 1.634312 -2.638636 0.049231 27 8 0 1.035048 -3.682628 -0.173408 28 6 0 2.931527 -2.637844 0.835748 29 1 0 3.777849 -2.560613 0.147950 30 1 0 3.003345 -1.810173 1.540120 31 1 0 3.001213 -3.586464 1.362791 32 6 0 2.822828 0.288970 -1.000601 33 6 0 3.438168 1.512441 -0.758522 34 1 0 4.213706 1.859842 -1.432279 35 1 0 3.113017 -0.309694 -1.856133 36 1 0 0.671966 0.242672 1.607099 37 1 0 1.763288 2.415869 2.033890 38 1 0 4.462869 3.871698 -0.176600 39 1 0 3.006473 4.434973 0.646843 40 1 0 4.269036 3.615569 1.558632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3984218 0.2233726 0.1625836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1656.2219771115 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.04D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.75D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001092 0.001536 0.001002 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965017474 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0041 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 0.000082325 -0.000053346 -0.000127962 2 6 0.000027984 0.000033110 -0.000144512 3 6 0.000376751 -0.000298971 -0.000239726 4 6 -0.000611781 0.000028408 0.000497144 5 6 -0.000121666 0.000018340 -0.000267052 6 7 0.000046234 0.000152870 0.000536118 7 6 0.000204379 0.000739063 0.000104256 8 6 -0.001199942 -0.001115113 0.000675754 9 6 0.001138148 0.000045535 0.000531999 10 6 -0.000187984 0.000821052 -0.001066116 11 6 -0.000534234 -0.000695114 0.000563722 12 6 0.000928074 0.000042199 0.000261786 13 6 -0.000312956 0.000373775 -0.000707711 14 1 0.000046822 0.000158288 0.000089863 15 1 0.000047061 -0.000066430 0.000032998 16 1 -0.000059407 -0.000061473 -0.000033253 17 8 0.000189423 -0.000118911 0.000415643 18 6 -0.000244874 0.000158162 -0.000348868 19 1 0.000110931 0.000013577 0.000060542 20 1 0.000046415 -0.000012899 0.000043333 21 1 0.000022557 -0.000027038 0.000042473 22 8 0.000112788 -0.000024037 -0.000612381 23 1 -0.000020115 0.000228992 0.000151172 24 1 -0.000036774 -0.000236988 -0.000013663 25 1 -0.000143024 0.000042169 0.000073195 26 6 0.000123957 -0.000945756 0.000382871 27 8 0.000198951 0.000269462 -0.000539176 28 6 -0.000713687 0.000518051 -0.000279014 29 1 0.000259464 -0.000224952 -0.000242334 30 1 0.000135864 -0.000045199 0.000084267 31 1 0.000033676 -0.000041599 0.000136201 32 6 -0.000080220 0.000106129 0.000220322 33 6 0.000008976 0.000052812 -0.000263531 34 1 -0.000002984 0.000015131 0.000015128 35 1 0.000019839 0.000058919 -0.000039247 36 1 0.000173318 0.000031031 -0.000058571 37 1 -0.000010957 0.000020859 0.000026266 38 1 -0.000016088 0.000014905 -0.000007464 39 1 -0.000023129 0.000004145 0.000021820 40 1 -0.000014112 0.000020840 0.000023709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199942 RMS 0.000354237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118509 RMS 0.000203324 Search for a local minimum. Step number 16 out of a maximum of 206 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 13 14 15 16 DE= -8.80D-05 DEPred=-5.54D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.0182D+00 8.5900D-01 Trust test= 1.59D+00 RLast= 2.86D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00070 0.00162 0.00626 0.00835 0.00987 Eigenvalues --- 0.01417 0.01623 0.01860 0.01909 0.01927 Eigenvalues --- 0.02074 0.02351 0.02441 0.02623 0.02695 Eigenvalues --- 0.02777 0.02803 0.02825 0.02833 0.02838 Eigenvalues --- 0.02842 0.02847 0.02849 0.02855 0.02862 Eigenvalues --- 0.02893 0.02900 0.02962 0.04218 0.06551 Eigenvalues --- 0.06852 0.06956 0.07071 0.07127 0.07435 Eigenvalues --- 0.10121 0.10206 0.10696 0.13537 0.15696 Eigenvalues --- 0.15788 0.15980 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16012 0.16027 0.16050 0.16132 0.16513 Eigenvalues --- 0.16557 0.22016 0.22174 0.22769 0.23030 Eigenvalues --- 0.23177 0.24055 0.24482 0.24876 0.24943 Eigenvalues --- 0.25000 0.25187 0.25215 0.25692 0.26744 Eigenvalues --- 0.27560 0.29475 0.30747 0.31297 0.31972 Eigenvalues --- 0.31989 0.32043 0.32077 0.32108 0.32189 Eigenvalues --- 0.32200 0.32221 0.32239 0.32397 0.32755 Eigenvalues --- 0.32867 0.33270 0.33319 0.33349 0.33392 Eigenvalues --- 0.33617 0.33731 0.34662 0.35633 0.42237 Eigenvalues --- 0.43025 0.43326 0.49181 0.49928 0.50259 Eigenvalues --- 0.50391 0.50511 0.50885 0.52336 0.53361 Eigenvalues --- 0.55005 0.56115 0.56300 0.56549 0.56591 Eigenvalues --- 0.56814 0.56898 0.64721 1.02267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-8.22751227D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99262 -0.34060 -1.25894 0.70993 -0.10302 Iteration 1 RMS(Cart)= 0.04178756 RMS(Int)= 0.00182837 Iteration 2 RMS(Cart)= 0.00192662 RMS(Int)= 0.00002364 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00002332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84933 0.00009 0.00010 0.00005 0.00016 2.84948 R2 2.06117 0.00002 0.00001 0.00002 0.00003 2.06120 R3 2.06595 -0.00002 0.00001 -0.00004 -0.00003 2.06592 R4 2.06672 -0.00003 0.00001 -0.00003 -0.00001 2.06671 R5 2.64068 0.00023 0.00040 -0.00012 0.00028 2.64096 R6 2.63519 0.00017 -0.00036 0.00018 -0.00018 2.63501 R7 2.62257 0.00050 -0.00076 0.00073 -0.00002 2.62255 R8 2.05037 -0.00002 -0.00004 0.00002 -0.00002 2.05035 R9 2.63556 -0.00006 0.00036 -0.00029 0.00008 2.63563 R10 2.04649 -0.00001 0.00011 -0.00010 0.00001 2.04651 R11 2.70884 0.00021 -0.00071 0.00049 -0.00023 2.70861 R12 2.62894 0.00014 -0.00037 0.00022 -0.00015 2.62879 R13 2.78900 0.00039 0.00171 -0.00073 0.00098 2.78999 R14 2.59689 0.00008 0.00101 -0.00067 0.00034 2.59723 R15 2.86111 0.00021 0.00015 -0.00041 -0.00026 2.86086 R16 2.05742 -0.00019 -0.00031 0.00007 -0.00024 2.05718 R17 2.05779 0.00016 -0.00073 0.00058 -0.00015 2.05764 R18 2.62433 0.00112 -0.00102 0.00091 -0.00011 2.62421 R19 2.64997 -0.00048 0.00324 -0.00194 0.00130 2.65126 R20 2.66009 -0.00048 0.00212 -0.00115 0.00097 2.66106 R21 2.58169 0.00047 -0.00043 0.00024 -0.00019 2.58150 R22 2.61458 0.00079 -0.00170 0.00115 -0.00055 2.61403 R23 2.59843 0.00007 0.00035 -0.00062 -0.00027 2.59816 R24 2.64295 -0.00043 0.00208 -0.00130 0.00078 2.64373 R25 2.04355 -0.00004 -0.00029 0.00028 -0.00001 2.04354 R26 2.61292 0.00069 -0.00178 0.00115 -0.00064 2.61228 R27 2.04621 0.00006 0.00020 -0.00006 0.00014 2.04635 R28 2.04698 -0.00009 0.00004 -0.00017 -0.00013 2.04685 R29 2.68649 -0.00019 0.00061 -0.00075 -0.00014 2.68636 R30 2.05552 0.00007 0.00004 -0.00001 0.00004 2.05556 R31 2.06640 0.00004 0.00002 0.00009 0.00012 2.06652 R32 2.06667 0.00002 -0.00015 0.00010 -0.00004 2.06663 R33 1.82802 0.00003 -0.00026 0.00005 -0.00021 1.82781 R34 2.31336 -0.00053 0.00038 -0.00056 -0.00018 2.31317 R35 2.86677 0.00018 0.00096 -0.00083 0.00013 2.86690 R36 2.06603 -0.00009 -0.00008 -0.00046 -0.00054 2.06549 R37 2.05827 0.00008 0.00086 0.00069 0.00155 2.05982 R38 2.05495 0.00007 -0.00061 0.00005 -0.00056 2.05440 R39 2.62810 0.00033 0.00027 0.00007 0.00033 2.62843 R40 2.04802 0.00002 -0.00005 0.00009 0.00004 2.04806 R41 2.04937 -0.00000 -0.00002 0.00000 -0.00001 2.04935 A1 1.94407 -0.00001 0.00018 -0.00015 0.00003 1.94410 A2 1.94154 -0.00003 0.00013 -0.00017 -0.00004 1.94151 A3 1.94111 -0.00002 -0.00004 -0.00001 -0.00006 1.94106 A4 1.88257 0.00002 -0.00004 0.00007 0.00003 1.88260 A5 1.88107 0.00001 -0.00008 0.00007 -0.00001 1.88106 A6 1.87030 0.00003 -0.00017 0.00022 0.00005 1.87035 A7 2.10662 0.00003 -0.00015 0.00003 -0.00013 2.10650 A8 2.11769 0.00002 0.00005 0.00007 0.00013 2.11782 A9 2.05887 -0.00005 0.00010 -0.00010 0.00000 2.05887 A10 2.11649 -0.00006 0.00023 -0.00032 -0.00009 2.11640 A11 2.08518 0.00005 -0.00024 0.00020 -0.00004 2.08514 A12 2.08151 0.00001 0.00001 0.00012 0.00013 2.08164 A13 2.09780 0.00007 -0.00019 0.00044 0.00025 2.09806 A14 2.10436 -0.00018 -0.00135 -0.00005 -0.00141 2.10295 A15 2.08102 0.00011 0.00153 -0.00038 0.00115 2.08217 A16 2.10494 -0.00017 0.00051 -0.00054 -0.00003 2.10490 A17 2.07857 -0.00001 -0.00006 -0.00026 -0.00032 2.07825 A18 2.09918 0.00018 -0.00041 0.00083 0.00042 2.09960 A19 2.05036 0.00013 0.00245 0.00089 0.00318 2.05355 A20 2.15794 -0.00072 -0.00187 -0.00279 -0.00481 2.15313 A21 2.07485 0.00059 -0.00006 0.00187 0.00166 2.07651 A22 1.98783 0.00014 0.00386 -0.00378 0.00008 1.98792 A23 1.88531 -0.00017 -0.00127 0.00054 -0.00073 1.88458 A24 1.85341 -0.00001 -0.00359 0.00203 -0.00156 1.85185 A25 1.92210 -0.00012 -0.00082 0.00071 -0.00010 1.92200 A26 1.91189 0.00013 0.00072 0.00057 0.00129 1.91318 A27 1.90055 0.00004 0.00094 0.00007 0.00101 1.90155 A28 2.11178 -0.00066 -0.00178 -0.00020 -0.00198 2.10980 A29 2.10245 0.00072 0.00099 0.00060 0.00160 2.10405 A30 2.06892 -0.00006 0.00080 -0.00041 0.00039 2.06930 A31 2.10243 0.00010 -0.00007 0.00009 0.00001 2.10245 A32 2.09932 -0.00011 0.00135 -0.00147 -0.00012 2.09921 A33 2.08141 0.00001 -0.00128 0.00139 0.00010 2.08152 A34 2.10198 -0.00019 -0.00052 0.00006 -0.00045 2.10153 A35 1.98468 0.00019 -0.00120 0.00140 0.00020 1.98487 A36 2.19652 0.00000 0.00172 -0.00146 0.00026 2.19678 A37 2.07989 0.00011 0.00044 -0.00005 0.00039 2.08028 A38 2.10846 0.00000 0.00094 -0.00019 0.00075 2.10921 A39 2.09481 -0.00012 -0.00139 0.00025 -0.00115 2.09366 A40 2.10116 0.00008 0.00087 -0.00048 0.00038 2.10154 A41 2.08433 -0.00009 -0.00118 0.00015 -0.00103 2.08330 A42 2.09767 0.00001 0.00030 0.00034 0.00064 2.09831 A43 2.11195 -0.00005 -0.00154 0.00080 -0.00073 2.11122 A44 2.06817 0.00001 -0.00133 0.00039 -0.00093 2.06724 A45 2.10307 0.00004 0.00285 -0.00119 0.00166 2.10473 A46 2.06192 0.00031 0.00067 -0.00095 -0.00028 2.06163 A47 1.85064 0.00014 0.00058 -0.00039 0.00018 1.85082 A48 1.93781 0.00003 -0.00041 0.00058 0.00018 1.93799 A49 1.93853 0.00003 -0.00021 0.00009 -0.00012 1.93841 A50 1.91195 -0.00009 -0.00055 -0.00021 -0.00075 1.91120 A51 1.91097 -0.00004 0.00070 -0.00004 0.00066 1.91163 A52 1.91289 -0.00007 -0.00009 -0.00005 -0.00014 1.91276 A53 1.87811 0.00011 0.00262 -0.00210 0.00051 1.87863 A54 2.12650 -0.00025 -0.00053 0.00144 0.00093 2.12743 A55 2.04673 0.00002 -0.00124 -0.00288 -0.00410 2.04263 A56 2.10986 0.00022 0.00166 0.00151 0.00319 2.11305 A57 1.91326 0.00047 0.00822 0.00190 0.01010 1.92336 A58 1.97367 -0.00030 -0.00785 -0.00211 -0.00996 1.96371 A59 1.88139 -0.00014 0.00093 -0.00118 -0.00030 1.88109 A60 1.87771 -0.00015 -0.00434 -0.00004 -0.00435 1.87336 A61 1.89328 0.00009 0.00439 0.00225 0.00658 1.89986 A62 1.92329 0.00005 -0.00072 -0.00060 -0.00136 1.92192 A63 2.10037 0.00002 0.00035 -0.00006 0.00029 2.10066 A64 2.08275 0.00004 -0.00089 0.00061 -0.00028 2.08247 A65 2.10006 -0.00007 0.00054 -0.00055 -0.00001 2.10005 A66 2.11420 0.00003 -0.00043 0.00029 -0.00013 2.11407 A67 2.08600 0.00000 0.00004 0.00006 0.00010 2.08610 A68 2.08298 -0.00003 0.00038 -0.00035 0.00003 2.08301 D1 -3.09158 0.00000 0.00018 0.00012 0.00030 -3.09127 D2 0.05145 -0.00000 0.00046 -0.00014 0.00032 0.05177 D3 -0.99061 0.00000 0.00034 -0.00001 0.00034 -0.99028 D4 2.15242 -0.00000 0.00062 -0.00027 0.00035 2.15276 D5 1.09283 0.00000 0.00019 0.00015 0.00034 1.09317 D6 -2.04733 -0.00000 0.00047 -0.00012 0.00035 -2.04697 D7 -3.13781 0.00001 0.00016 0.00009 0.00025 -3.13756 D8 0.00413 0.00002 -0.00172 0.00139 -0.00033 0.00380 D9 0.00240 0.00001 -0.00011 0.00035 0.00023 0.00263 D10 -3.13885 0.00002 -0.00199 0.00165 -0.00034 -3.13919 D11 3.13924 -0.00001 0.00086 -0.00039 0.00047 3.13970 D12 -0.00419 -0.00001 -0.00028 -0.00000 -0.00029 -0.00448 D13 -0.00096 -0.00001 0.00113 -0.00065 0.00048 -0.00048 D14 3.13880 -0.00001 -0.00001 -0.00026 -0.00027 3.13853 D15 0.00330 0.00000 -0.00108 0.00010 -0.00098 0.00232 D16 -3.14114 0.00004 -0.00625 0.00419 -0.00205 3.13999 D17 -3.13863 -0.00001 0.00080 -0.00120 -0.00040 -3.13904 D18 0.00011 0.00003 -0.00437 0.00289 -0.00148 -0.00137 D19 -3.11823 -0.00006 0.00009 -0.00144 -0.00136 -3.11959 D20 -0.01037 -0.00002 0.00125 -0.00024 0.00100 -0.00937 D21 0.02618 -0.00010 0.00518 -0.00548 -0.00029 0.02588 D22 3.13404 -0.00005 0.00634 -0.00428 0.00206 3.13610 D23 1.52460 0.00020 -0.02114 0.01297 -0.00815 1.51645 D24 -1.62464 0.00008 -0.00756 0.00724 -0.00035 -1.62498 D25 -1.58286 0.00015 -0.02232 0.01177 -0.01052 -1.59338 D26 1.55109 0.00004 -0.00873 0.00605 -0.00272 1.54837 D27 0.01180 0.00002 -0.00024 -0.00006 -0.00030 0.01151 D28 -3.13036 0.00002 0.00068 0.00012 0.00080 -3.12956 D29 3.11978 0.00006 0.00094 0.00110 0.00204 3.12182 D30 -0.02238 0.00006 0.00185 0.00129 0.00314 -0.01924 D31 -1.41354 0.00019 0.02666 -0.00315 0.02349 -1.39005 D32 0.72760 0.00000 0.02728 -0.00437 0.02288 0.75048 D33 2.76409 -0.00004 0.02591 -0.00299 0.02290 2.78699 D34 1.73532 0.00031 0.01373 0.00232 0.01607 1.75139 D35 -2.40672 0.00012 0.01435 0.00109 0.01546 -2.39126 D36 -0.37023 0.00008 0.01298 0.00248 0.01548 -0.35476 D37 3.11343 0.00032 -0.00664 0.00364 -0.00306 3.11037 D38 -0.04315 0.00008 -0.00994 0.00882 -0.00117 -0.04432 D39 -0.03591 0.00020 0.00696 -0.00217 0.00485 -0.03106 D40 3.09070 -0.00004 0.00366 0.00302 0.00673 3.09743 D41 1.98362 -0.00012 -0.00807 0.00273 -0.00534 1.97828 D42 -1.16742 -0.00015 -0.00676 0.00216 -0.00460 -1.17201 D43 -0.13724 0.00010 -0.00852 0.00415 -0.00437 -0.14161 D44 2.99491 0.00007 -0.00721 0.00358 -0.00363 2.99128 D45 -2.22708 0.00004 -0.00962 0.00326 -0.00636 -2.23344 D46 0.90507 0.00001 -0.00831 0.00269 -0.00562 0.89945 D47 3.14082 -0.00003 0.00455 -0.00249 0.00207 -3.14030 D48 0.00539 -0.00007 0.00437 -0.00276 0.00161 0.00700 D49 0.00849 -0.00001 0.00326 -0.00193 0.00133 0.00982 D50 -3.12694 -0.00005 0.00308 -0.00220 0.00088 -3.12606 D51 -3.14151 0.00000 -0.00391 0.00146 -0.00245 3.13922 D52 -0.00298 -0.00005 -0.00287 0.00073 -0.00214 -0.00512 D53 -0.00913 -0.00002 -0.00265 0.00090 -0.00174 -0.01087 D54 3.12940 -0.00008 -0.00161 0.00018 -0.00143 3.12797 D55 -0.00267 0.00004 -0.00187 0.00179 -0.00008 -0.00275 D56 3.13465 0.00006 -0.00143 0.00217 0.00074 3.13538 D57 3.13282 0.00009 -0.00168 0.00205 0.00037 3.13318 D58 -0.01305 0.00010 -0.00124 0.00242 0.00118 -0.01187 D59 -3.11182 -0.00021 0.02498 -0.01346 0.01152 -3.10030 D60 0.03586 -0.00025 0.02480 -0.01372 0.01108 0.04694 D61 -0.00273 -0.00005 -0.00023 -0.00056 -0.00079 -0.00353 D62 -3.13778 -0.00003 0.00299 -0.00185 0.00114 -3.13664 D63 -3.13950 -0.00006 -0.00072 -0.00100 -0.00171 -3.14121 D64 0.00864 -0.00005 0.00250 -0.00228 0.00022 0.00886 D65 3.12442 0.00003 0.03542 -0.00337 0.03204 -3.12673 D66 -0.02172 0.00005 0.03588 -0.00297 0.03291 0.01119 D67 0.00214 0.00001 0.00086 -0.00047 0.00039 0.00253 D68 -3.13104 0.00002 0.00292 -0.00122 0.00169 -3.12936 D69 3.13724 0.00000 -0.00233 0.00080 -0.00152 3.13572 D70 0.00405 0.00001 -0.00027 0.00005 -0.00022 0.00383 D71 0.00386 0.00002 0.00059 0.00030 0.00089 0.00475 D72 -3.13460 0.00008 -0.00046 0.00104 0.00058 -3.13403 D73 3.13698 0.00001 -0.00148 0.00106 -0.00042 3.13656 D74 -0.00148 0.00007 -0.00254 0.00180 -0.00074 -0.00222 D75 -3.13315 0.00002 -0.02848 0.00472 -0.02376 3.12628 D76 -1.05778 0.00002 -0.02901 0.00455 -0.02446 -1.08224 D77 1.07546 -0.00003 -0.02955 0.00496 -0.02459 1.05087 D78 -1.36631 0.00035 0.12127 0.00306 0.12437 -1.24195 D79 0.72877 0.00029 0.11635 0.00295 0.11927 0.84804 D80 2.85927 0.00006 0.11101 -0.00001 0.11099 2.97026 D81 1.76045 0.00010 0.11798 0.00819 0.12621 1.88666 D82 -2.42765 0.00004 0.11306 0.00808 0.12112 -2.30653 D83 -0.29715 -0.00018 0.10772 0.00512 0.11283 -0.18432 D84 -0.00620 -0.00000 -0.00097 0.00052 -0.00045 -0.00665 D85 3.13722 -0.00000 0.00017 0.00013 0.00030 3.13752 D86 3.13596 -0.00000 -0.00189 0.00033 -0.00156 3.13440 D87 -0.00380 -0.00000 -0.00075 -0.00005 -0.00081 -0.00461 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.213729 0.001800 NO RMS Displacement 0.041847 0.001200 NO Predicted change in Energy=-4.040325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711376 -0.609069 0.934160 2 6 0 1.002019 -0.432974 2.253066 3 6 0 1.392865 -1.166234 3.376756 4 6 0 0.745277 -1.016982 4.595083 5 6 0 -0.319761 -0.125045 4.719098 6 7 0 -0.977224 0.055577 5.979877 7 6 0 -0.411489 1.051568 6.911378 8 6 0 0.792313 0.554889 7.683430 9 6 0 2.050109 1.104767 7.473669 10 6 0 3.164082 0.634918 8.195647 11 6 0 3.018853 -0.378621 9.125770 12 6 0 1.750947 -0.928336 9.343556 13 6 0 0.657049 -0.466448 8.635768 14 1 0 -0.327131 -0.885096 8.807025 15 1 0 1.632049 -1.714007 10.079228 16 1 0 3.868609 -0.741732 9.687446 17 8 0 4.340065 1.270254 7.873577 18 6 0 5.528427 0.855721 8.534474 19 1 0 6.329117 1.467865 8.125345 20 1 0 5.456312 1.022052 9.612896 21 1 0 5.738940 -0.199569 8.339444 22 8 0 2.218472 2.113448 6.567932 23 1 0 3.160908 2.329485 6.541698 24 1 0 -0.148173 1.937728 6.336517 25 1 0 -1.211596 1.304929 7.605091 26 6 0 -2.096392 -0.647761 6.356354 27 8 0 -2.617686 -0.494862 7.453279 28 6 0 -2.675099 -1.616926 5.342747 29 1 0 -3.144067 -1.068854 4.521555 30 1 0 -1.916802 -2.267857 4.907549 31 1 0 -3.433275 -2.211016 5.846829 32 6 0 -0.712781 0.616946 3.609987 33 6 0 -0.060169 0.459680 2.391801 34 1 0 -0.382570 1.043740 1.536810 35 1 0 -1.532612 1.319416 3.704867 36 1 0 1.057590 -1.592697 5.457536 37 1 0 2.218036 -1.866184 3.296857 38 1 0 1.318207 0.070695 0.177160 39 1 0 2.783280 -0.417888 1.032343 40 1 0 1.598744 -1.629575 0.557383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507882 0.000000 3 C 2.525501 1.397537 0.000000 4 C 3.808162 2.427350 1.387792 0.000000 5 C 4.322678 2.814825 2.412269 1.394718 0.000000 6 N 5.755830 4.247965 3.726443 2.456633 1.433333 7 C 6.556783 5.089376 4.546195 3.313945 2.489764 8 C 6.910291 5.523469 4.676577 3.465672 3.238254 9 C 6.768837 5.542368 4.730129 3.806661 3.836194 10 C 7.509132 6.413204 5.440871 4.641493 4.980070 11 C 8.298498 7.162725 6.026221 5.109186 5.534384 12 C 8.415547 7.147121 5.982268 4.854609 5.130178 13 C 7.774748 6.392105 5.356149 4.078971 4.051051 14 H 8.137181 6.702645 5.703092 4.348323 4.157990 15 H 9.211919 7.955300 6.729071 5.598933 5.921601 16 H 9.016167 7.973875 6.792225 5.980228 6.527421 17 O 7.654892 6.755271 5.902869 5.376102 5.797549 18 C 8.630195 7.848898 6.913266 6.473357 7.051263 19 H 8.794903 8.153209 7.338539 7.058079 7.638550 20 H 9.591953 8.724960 7.758199 7.178437 7.656900 21 H 8.439621 7.716016 6.667165 6.294846 7.058351 22 O 6.277629 5.155782 4.649897 3.982716 3.856379 23 H 6.494669 5.539346 5.036158 4.563269 4.632671 24 H 6.255362 4.859809 4.557364 3.544172 2.626884 25 H 7.530503 6.046865 5.546953 4.275602 3.342028 26 C 6.625766 5.146189 4.617546 3.363552 2.471894 27 O 7.826412 6.336270 5.757890 4.444256 3.590678 28 C 6.300205 4.946622 4.540548 3.552169 2.856968 29 H 6.054431 4.768691 4.680149 3.890385 2.984377 30 H 5.630548 4.351160 3.809304 2.957868 2.679123 31 H 7.291638 5.978997 5.521273 4.522486 3.913697 32 C 3.813095 2.425717 2.769092 2.401263 1.391094 33 C 2.530872 1.394390 2.392705 2.771953 2.413629 34 H 2.734881 2.147276 3.379579 3.856377 3.390716 35 H 4.681808 3.406311 3.852860 3.382310 2.141527 36 H 4.675028 3.408324 2.150331 1.082964 2.143919 37 H 2.723853 2.149950 1.084999 2.139055 3.390391 38 H 1.090738 2.159408 3.431178 4.585775 4.832231 39 H 1.093238 2.159463 2.826579 4.147950 4.827710 40 H 1.093655 2.159461 2.864600 4.172133 4.823292 6 7 8 9 10 6 N 0.000000 7 C 1.476398 0.000000 8 C 2.506526 1.513900 0.000000 9 C 3.535105 2.525562 1.388674 0.000000 10 C 4.732409 3.821996 2.427768 1.408171 0.000000 11 C 5.104293 4.326224 2.812341 2.422466 1.383286 12 C 4.441322 3.809415 2.423831 2.778396 2.399669 13 C 3.161822 2.533705 1.402987 2.399960 2.773433 14 H 3.049632 2.711321 2.142237 3.374710 3.856527 15 H 5.171501 4.675439 3.404834 3.861243 3.378232 16 H 6.153363 5.407561 3.893700 3.408417 2.148717 17 O 5.773656 4.852928 3.624147 2.330495 1.374887 18 C 7.034892 6.160795 4.821364 3.645001 2.398684 19 H 7.744689 6.861689 5.628943 4.343550 3.273559 20 H 7.451395 6.459888 5.068921 4.023102 2.722643 21 H 7.123168 6.436808 5.046650 4.007285 2.710524 22 O 3.846182 2.856963 2.389010 1.366069 2.393676 23 H 4.755043 3.812053 3.172220 1.897993 2.367935 24 H 2.087346 1.088614 2.147308 2.611395 4.015558 25 H 2.063282 1.088854 2.141110 3.270483 4.465897 26 C 1.374393 2.456557 3.398841 4.638235 5.718467 27 O 2.272667 2.748165 3.575338 4.934323 5.937706 28 C 2.466978 3.834762 4.713654 5.854574 6.877927 29 H 2.843635 4.204097 5.303687 6.357600 7.496302 30 H 2.725993 4.159313 4.797158 5.804821 6.712159 31 H 3.344747 4.572627 5.373912 6.611242 7.559194 32 C 2.449784 3.343480 4.343052 4.774890 6.004888 33 C 3.725396 4.571688 5.360703 5.540288 6.641621 34 H 4.590307 5.374651 6.276963 6.416225 7.555527 35 H 2.661092 3.407400 4.671054 5.204406 6.534109 36 H 2.670228 3.356187 3.104369 3.510869 4.110576 37 H 4.593631 5.337831 5.209253 5.128402 5.581099 38 H 6.240252 7.021656 7.540232 7.405676 8.247530 39 H 6.232467 6.850467 7.010507 6.659332 7.250265 40 H 6.235285 7.183510 7.496850 7.450864 8.119193 11 12 13 14 15 11 C 0.000000 12 C 1.399001 0.000000 13 C 2.413698 1.382360 0.000000 14 H 3.399078 2.146659 1.083146 0.000000 15 H 2.148387 1.082880 2.142570 2.478706 0.000000 16 H 1.081395 2.153503 3.390565 4.289514 2.470023 17 O 2.456089 3.701103 4.142665 5.224900 4.593915 18 C 2.858529 4.255212 5.048636 6.114924 4.916455 19 H 3.920230 5.308998 6.014520 7.092725 6.000368 20 H 2.853135 4.195985 5.118920 6.142870 4.725301 21 H 2.837118 4.176534 5.097514 6.122565 4.710300 22 O 3.659720 4.144288 3.656481 4.526025 5.227093 23 H 3.745856 4.522366 4.297869 5.256582 5.585817 24 H 4.814089 4.567632 3.422718 3.755499 5.523789 25 H 4.800366 4.097121 2.773429 2.650120 4.829250 26 C 5.823044 4.878947 3.579112 3.031898 5.375681 27 O 5.880588 4.779749 3.481806 2.689154 5.142195 28 C 6.947356 6.005873 4.823981 4.248500 6.402750 29 H 7.723782 6.872598 5.633660 5.131681 7.356306 30 H 6.761900 5.909726 4.875387 4.432268 6.296615 31 H 7.465861 6.383457 5.249042 4.490986 6.619496 32 C 6.733506 6.428971 5.320587 5.423474 7.265167 33 C 7.451809 7.316668 6.352892 6.560091 8.166092 34 H 8.437126 8.329841 7.331894 7.521935 9.199824 35 H 7.279104 6.901374 5.683107 5.687273 7.736227 36 H 4.333183 4.002908 3.395590 3.692863 4.658837 37 H 6.068804 6.136799 5.735845 6.148364 6.809339 38 H 9.119852 9.230826 8.501394 8.837152 10.066509 39 H 8.096949 8.390622 7.895269 8.386813 9.211481 40 H 8.774899 8.815426 8.215835 8.504107 9.522277 16 17 18 19 20 16 H 0.000000 17 O 2.749632 0.000000 18 C 2.576081 1.421559 0.000000 19 H 3.657400 2.014638 1.087755 0.000000 20 H 2.374298 2.081548 1.093554 1.781389 0.000000 21 H 2.368372 2.081889 1.093613 1.781708 1.787153 22 O 4.539424 2.629989 4.050305 4.442939 4.576741 23 H 4.452970 2.070334 3.427578 3.645253 4.050990 24 H 5.877309 4.790861 6.182681 6.736167 6.556170 25 H 5.859480 5.558258 6.818612 7.560394 6.969383 26 C 6.832733 6.885400 8.071093 8.865349 8.392657 27 O 6.864726 7.190451 8.327798 9.184185 8.494376 28 C 7.903321 7.997089 9.143246 9.916385 9.556057 29 H 8.716138 8.527585 9.747804 10.448132 10.210787 30 H 7.658162 7.775856 8.851145 9.607549 9.344870 31 H 8.380134 8.755099 9.845832 10.678487 10.181392 32 C 7.731148 6.643513 7.953633 8.408379 8.617235 33 C 8.372880 7.075942 8.313946 8.643664 9.104507 34 H 9.364469 7.906276 9.162016 9.414637 9.965750 35 H 8.319421 7.202006 8.567287 9.020501 9.156326 36 H 5.149574 4.980802 5.954048 6.653814 6.591866 37 H 6.695402 5.940254 6.767577 7.164577 7.662943 38 H 9.879784 8.354963 9.390789 9.499207 10.347082 39 H 8.728895 7.216362 8.089492 8.151054 9.101891 40 H 9.449793 8.333699 9.233260 9.446936 10.193835 21 22 23 24 25 21 H 0.000000 22 O 4.569683 0.000000 23 H 4.034136 0.967236 0.000000 24 H 6.575550 2.384415 3.338500 0.000000 25 H 7.149318 3.673523 4.615118 1.772169 0.000000 26 C 8.094811 5.127094 6.044630 3.237392 2.480969 27 O 8.408668 5.565568 6.496158 3.641861 2.288970 28 C 9.043515 6.274058 7.146371 4.473087 3.974579 29 H 9.707717 6.562891 7.441935 4.616168 4.344823 30 H 8.640955 6.249256 7.041955 4.780894 4.531981 31 H 9.715378 7.152847 8.036307 5.314487 4.515442 32 C 8.041093 4.425065 5.151037 3.081755 4.084483 33 C 8.332991 5.036588 5.576123 4.213449 5.405426 34 H 9.235504 5.763842 6.265642 4.887877 6.130215 35 H 8.755689 4.785213 5.576467 3.037197 3.913439 36 H 5.671088 4.039324 4.580706 3.832802 4.261155 37 H 6.371974 5.151446 5.387174 5.413707 6.354465 38 H 9.286485 6.769437 7.000359 6.601042 7.943387 39 H 7.885259 6.113052 6.167954 6.502046 7.882141 40 H 8.930096 7.107811 7.343469 7.012543 8.135079 26 27 28 29 30 26 C 0.000000 27 O 1.224079 0.000000 28 C 1.517096 2.390955 0.000000 29 H 2.154398 3.033406 1.093010 0.000000 30 H 2.180826 3.180486 1.090011 1.758630 0.000000 31 H 2.119112 2.488182 1.087139 1.773282 1.784704 32 C 3.325116 4.431216 3.441415 3.095809 3.384586 33 C 4.592419 5.750705 4.456259 4.047555 4.149161 34 H 5.387612 6.509043 5.178802 4.582317 4.968141 35 H 3.349331 4.303438 3.551061 2.994595 3.802969 36 H 3.412973 4.323874 3.734533 4.336404 3.099247 37 H 5.427649 6.522314 5.309480 5.557677 4.455621 38 H 7.096345 8.291744 6.743727 6.331211 6.189563 39 H 7.225589 8.390756 7.057704 6.908821 6.366347 40 H 6.945938 8.162060 6.416043 6.206716 5.629423 31 32 33 34 35 31 H 0.000000 32 C 4.516849 0.000000 33 C 5.517942 1.390903 0.000000 34 H 6.202943 2.142254 1.084471 0.000000 35 H 4.545819 1.083785 2.152064 2.469629 0.000000 36 H 4.549916 3.380854 3.854915 4.939327 4.273336 37 H 6.209556 3.854046 3.379199 4.281188 4.937801 38 H 7.741313 4.025866 2.637397 2.384975 4.704380 39 H 8.064747 4.465150 3.271613 3.523273 5.365402 40 H 7.323764 4.439413 3.237602 3.468645 5.329971 36 37 38 39 40 36 H 0.000000 37 H 2.467785 0.000000 38 H 5.542306 3.780701 0.000000 39 H 4.892904 2.746831 1.765359 0.000000 40 H 4.930081 2.818549 1.764707 1.759801 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.669622 3.662882 0.602708 2 6 0 3.024868 2.326753 0.332970 3 6 0 2.024581 1.834275 1.175586 4 6 0 1.426573 0.604076 0.941137 5 6 0 1.820040 -0.171000 -0.149587 6 7 0 1.189458 -1.430491 -0.415092 7 6 0 -0.040151 -1.422579 -1.232252 8 6 0 -1.285136 -1.034590 -0.463245 9 6 0 -1.956412 0.148291 -0.743600 10 6 0 -3.112794 0.501233 -0.021687 11 6 0 -3.596779 -0.327918 0.974177 12 6 0 -2.925833 -1.523552 1.252558 13 6 0 -1.791300 -1.870787 0.543206 14 1 0 -1.273521 -2.799076 0.751511 15 1 0 -3.308795 -2.180209 2.023772 16 1 0 -4.486749 -0.066087 1.529887 17 8 0 -3.660600 1.701916 -0.407152 18 6 0 -4.821995 2.158002 0.274007 19 1 0 -5.074188 3.117861 -0.171281 20 1 0 -5.655016 1.462582 0.138623 21 1 0 -4.624871 2.290736 1.341486 22 8 0 -1.504620 0.979695 -1.728889 23 1 0 -2.079364 1.757533 -1.742399 24 1 0 0.114143 -0.738485 -2.064892 25 1 0 -0.150876 -2.433592 -1.621088 26 6 0 1.671483 -2.630267 0.050898 27 8 0 1.093346 -3.687339 -0.165267 28 6 0 2.969184 -2.593921 0.835902 29 1 0 3.807346 -2.374465 0.169574 30 1 0 2.964787 -1.831002 1.614400 31 1 0 3.118407 -3.576628 1.276233 32 6 0 2.808743 0.312072 -1.000617 33 6 0 3.404930 1.544937 -0.757277 34 1 0 4.176732 1.903979 -1.429206 35 1 0 3.109538 -0.281934 -1.855760 36 1 0 0.653564 0.233812 1.603083 37 1 0 1.708405 2.423568 2.029980 38 1 0 4.391055 3.920424 -0.173769 39 1 0 2.923820 4.461072 0.645629 40 1 0 4.196625 3.661733 1.561012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3966781 0.2250283 0.1634697 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1657.3072740584 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.05D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.79D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.002013 0.000100 -0.004537 Ang= 0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965088219 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0041 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 0.000038936 -0.000037849 -0.000098141 2 6 0.000141769 -0.000068459 -0.000096298 3 6 0.000282651 -0.000182690 -0.000383111 4 6 -0.000556721 -0.000167430 0.000381756 5 6 0.000101219 0.000074085 -0.000150800 6 7 0.000080237 0.000031146 0.000786604 7 6 -0.000034757 0.000261424 -0.000283681 8 6 -0.001130874 -0.001141407 0.000849447 9 6 0.001385116 -0.000137001 0.000748197 10 6 -0.000454192 0.001047956 -0.001244245 11 6 -0.000757863 -0.000896032 0.000738037 12 6 0.001132127 -0.000016664 0.000468560 13 6 -0.000333482 0.001019872 -0.001348919 14 1 0.000014045 -0.000023223 0.000177551 15 1 -0.000005891 -0.000061249 -0.000029927 16 1 -0.000011444 -0.000029613 -0.000089385 17 8 0.000168484 -0.000303953 0.000219423 18 6 -0.000193003 0.000258134 -0.000180759 19 1 0.000090210 0.000017084 0.000061294 20 1 0.000024200 -0.000046917 0.000029580 21 1 0.000042401 -0.000009787 0.000002327 22 8 0.000067365 -0.000095525 -0.000665913 23 1 0.000070682 0.000281621 0.000238700 24 1 -0.000018367 -0.000070406 0.000027637 25 1 -0.000130681 0.000092666 0.000064378 26 6 -0.000054828 -0.000522063 0.000371619 27 8 0.000333896 0.000097106 -0.000505269 28 6 -0.000748802 0.000532229 -0.000413160 29 1 0.000233600 -0.000284231 -0.000014550 30 1 0.000096751 -0.000107072 0.000180221 31 1 0.000064634 -0.000164998 0.000121066 32 6 0.000056889 0.000289103 0.000111620 33 6 -0.000057324 0.000114448 -0.000114008 34 1 -0.000010497 0.000017150 0.000013545 35 1 0.000001774 0.000044285 -0.000062400 36 1 0.000122095 0.000146178 0.000021815 37 1 -0.000010859 0.000009458 0.000029724 38 1 -0.000013388 0.000011756 -0.000002104 39 1 -0.000015329 0.000004199 0.000019349 40 1 -0.000010778 0.000016668 0.000020219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385116 RMS 0.000406920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104710 RMS 0.000199271 Search for a local minimum. Step number 17 out of a maximum of 206 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 15 16 17 DE= -7.07D-05 DEPred=-4.04D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.0182D+00 9.1323D-01 Trust test= 1.75D+00 RLast= 3.04D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00058 0.00165 0.00626 0.00824 0.00993 Eigenvalues --- 0.01461 0.01647 0.01860 0.01911 0.01938 Eigenvalues --- 0.02068 0.02362 0.02429 0.02625 0.02696 Eigenvalues --- 0.02771 0.02796 0.02825 0.02833 0.02838 Eigenvalues --- 0.02842 0.02847 0.02849 0.02858 0.02861 Eigenvalues --- 0.02893 0.02898 0.02994 0.04210 0.06555 Eigenvalues --- 0.06848 0.07018 0.07071 0.07128 0.07274 Eigenvalues --- 0.10123 0.10198 0.10693 0.13528 0.15637 Eigenvalues --- 0.15783 0.15954 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16011 0.16028 0.16061 0.16180 0.16440 Eigenvalues --- 0.16563 0.22017 0.22173 0.22818 0.23035 Eigenvalues --- 0.23232 0.24086 0.24491 0.24805 0.24967 Eigenvalues --- 0.25002 0.25113 0.25253 0.25890 0.27098 Eigenvalues --- 0.27469 0.29410 0.30657 0.31295 0.31977 Eigenvalues --- 0.31990 0.32043 0.32077 0.32119 0.32189 Eigenvalues --- 0.32200 0.32221 0.32233 0.32472 0.32557 Eigenvalues --- 0.32867 0.33260 0.33319 0.33348 0.33389 Eigenvalues --- 0.33566 0.33734 0.34591 0.35547 0.41919 Eigenvalues --- 0.43163 0.43423 0.49188 0.49936 0.50271 Eigenvalues --- 0.50389 0.50605 0.50861 0.52343 0.53361 Eigenvalues --- 0.54997 0.56013 0.56328 0.56509 0.56628 Eigenvalues --- 0.56813 0.57213 0.62686 1.01892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-5.58132377D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53319 -0.04152 -2.00000 1.41467 0.27254 RFO-DIIS coefs: -0.17888 Iteration 1 RMS(Cart)= 0.03194483 RMS(Int)= 0.00060506 Iteration 2 RMS(Cart)= 0.00066732 RMS(Int)= 0.00004703 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84948 0.00005 0.00046 -0.00024 0.00022 2.84971 R2 2.06120 0.00001 0.00022 -0.00020 0.00001 2.06121 R3 2.06592 -0.00001 0.00003 -0.00012 -0.00009 2.06583 R4 2.06671 -0.00002 0.00001 -0.00013 -0.00012 2.06659 R5 2.64096 0.00012 0.00057 -0.00040 0.00017 2.64113 R6 2.63501 0.00022 0.00035 0.00002 0.00037 2.63538 R7 2.62255 0.00052 0.00123 -0.00014 0.00109 2.62364 R8 2.05035 -0.00002 0.00005 -0.00016 -0.00011 2.05024 R9 2.63563 -0.00006 -0.00023 -0.00011 -0.00034 2.63530 R10 2.04651 -0.00003 0.00016 -0.00015 0.00001 2.04652 R11 2.70861 0.00027 0.00006 0.00080 0.00087 2.70947 R12 2.62879 0.00022 0.00024 -0.00002 0.00023 2.62901 R13 2.78999 -0.00006 -0.00018 -0.00012 -0.00029 2.78969 R14 2.59723 0.00022 0.00012 0.00057 0.00069 2.59791 R15 2.86086 0.00012 -0.00050 0.00066 0.00016 2.86102 R16 2.05718 -0.00008 -0.00042 0.00005 -0.00038 2.05681 R17 2.05764 0.00016 0.00081 -0.00041 0.00040 2.05803 R18 2.62421 0.00110 0.00287 -0.00038 0.00249 2.62670 R19 2.65126 -0.00097 -0.00156 -0.00062 -0.00217 2.64909 R20 2.66106 -0.00075 -0.00092 -0.00098 -0.00190 2.65916 R21 2.58150 0.00044 0.00097 0.00000 0.00097 2.58246 R22 2.61403 0.00091 0.00181 0.00024 0.00205 2.61608 R23 2.59816 0.00005 -0.00012 -0.00017 -0.00028 2.59788 R24 2.64373 -0.00065 -0.00126 -0.00032 -0.00158 2.64215 R25 2.04354 -0.00005 0.00003 -0.00013 -0.00010 2.04344 R26 2.61228 0.00078 0.00118 0.00058 0.00176 2.61404 R27 2.04635 0.00002 0.00044 -0.00039 0.00005 2.04639 R28 2.04685 0.00002 0.00027 -0.00023 0.00004 2.04689 R29 2.68636 -0.00014 -0.00061 -0.00013 -0.00074 2.68562 R30 2.05556 0.00005 0.00040 -0.00025 0.00016 2.05572 R31 2.06652 0.00002 0.00031 -0.00020 0.00011 2.06663 R32 2.06663 0.00002 0.00024 -0.00018 0.00006 2.06669 R33 1.82781 0.00013 0.00000 0.00014 0.00014 1.82795 R34 2.31317 -0.00058 -0.00066 -0.00017 -0.00082 2.31235 R35 2.86690 0.00024 0.00053 0.00024 0.00077 2.86767 R36 2.06549 -0.00023 -0.00022 -0.00101 -0.00123 2.06426 R37 2.05982 0.00006 0.00078 -0.00007 0.00071 2.06053 R38 2.05440 0.00010 0.00022 0.00000 0.00022 2.05462 R39 2.62843 0.00019 0.00071 -0.00035 0.00036 2.62879 R40 2.04806 0.00002 0.00016 -0.00007 0.00010 2.04815 R41 2.04935 0.00000 0.00010 -0.00013 -0.00003 2.04932 A1 1.94410 -0.00001 0.00003 -0.00015 -0.00012 1.94398 A2 1.94151 -0.00002 -0.00023 -0.00000 -0.00023 1.94127 A3 1.94106 -0.00002 -0.00024 0.00007 -0.00018 1.94088 A4 1.88260 0.00002 0.00015 0.00000 0.00015 1.88275 A5 1.88106 0.00001 0.00008 0.00003 0.00012 1.88118 A6 1.87035 0.00002 0.00023 0.00006 0.00029 1.87065 A7 2.10650 0.00005 0.00012 -0.00002 0.00010 2.10660 A8 2.11782 -0.00000 0.00009 -0.00007 0.00002 2.11784 A9 2.05887 -0.00005 -0.00021 0.00009 -0.00012 2.05875 A10 2.11640 -0.00004 -0.00014 -0.00029 -0.00043 2.11598 A11 2.08514 0.00005 0.00028 0.00018 0.00045 2.08559 A12 2.08164 -0.00001 -0.00014 0.00011 -0.00003 2.08161 A13 2.09806 0.00004 0.00016 0.00038 0.00054 2.09859 A14 2.10295 -0.00003 -0.00111 -0.00003 -0.00114 2.10181 A15 2.08217 -0.00001 0.00095 -0.00034 0.00061 2.08278 A16 2.10490 -0.00007 -0.00089 0.00047 -0.00043 2.10448 A17 2.07825 -0.00002 -0.00001 -0.00025 -0.00027 2.07798 A18 2.09960 0.00009 0.00097 -0.00026 0.00070 2.10031 A19 2.05355 -0.00023 -0.00018 0.00026 -0.00021 2.05334 A20 2.15313 -0.00000 -0.00318 0.00183 -0.00164 2.15149 A21 2.07651 0.00023 0.00423 -0.00210 0.00184 2.07835 A22 1.98792 -0.00006 -0.00213 0.00046 -0.00167 1.98625 A23 1.88458 0.00000 0.00002 -0.00010 -0.00007 1.88451 A24 1.85185 0.00002 -0.00130 0.00153 0.00024 1.85208 A25 1.92200 -0.00000 -0.00056 0.00021 -0.00035 1.92165 A26 1.91318 0.00007 0.00296 -0.00126 0.00169 1.91487 A27 1.90155 -0.00003 0.00108 -0.00087 0.00022 1.90177 A28 2.10980 -0.00003 -0.00123 -0.00058 -0.00181 2.10799 A29 2.10405 0.00012 0.00132 0.00057 0.00190 2.10595 A30 2.06930 -0.00010 -0.00011 0.00003 -0.00009 2.06922 A31 2.10245 0.00007 0.00006 0.00032 0.00038 2.10283 A32 2.09921 0.00001 0.00026 -0.00097 -0.00071 2.09850 A33 2.08152 -0.00008 -0.00032 0.00066 0.00034 2.08186 A34 2.10153 -0.00012 -0.00075 0.00005 -0.00070 2.10083 A35 1.98487 0.00013 0.00177 -0.00075 0.00102 1.98590 A36 2.19678 -0.00002 -0.00102 0.00070 -0.00032 2.19646 A37 2.08028 0.00004 0.00073 -0.00025 0.00047 2.08076 A38 2.10921 -0.00004 0.00033 -0.00051 -0.00017 2.10904 A39 2.09366 -0.00000 -0.00107 0.00076 -0.00030 2.09336 A40 2.10154 -0.00003 -0.00015 0.00005 -0.00010 2.10144 A41 2.08330 0.00003 -0.00045 0.00038 -0.00007 2.08323 A42 2.09831 0.00000 0.00059 -0.00042 0.00017 2.09848 A43 2.11122 0.00013 0.00022 -0.00019 0.00003 2.11125 A44 2.06724 0.00008 0.00025 0.00045 0.00070 2.06794 A45 2.10473 -0.00021 -0.00050 -0.00026 -0.00075 2.10398 A46 2.06163 0.00037 0.00100 0.00013 0.00113 2.06277 A47 1.85082 0.00012 0.00127 -0.00053 0.00075 1.85156 A48 1.93799 0.00003 0.00001 0.00056 0.00057 1.93856 A49 1.93841 0.00002 0.00020 -0.00002 0.00018 1.93860 A50 1.91120 -0.00006 -0.00069 -0.00011 -0.00080 1.91039 A51 1.91163 -0.00005 -0.00018 0.00006 -0.00012 1.91151 A52 1.91276 -0.00006 -0.00058 0.00002 -0.00056 1.91219 A53 1.87863 0.00004 -0.00043 0.00074 0.00032 1.87894 A54 2.12743 -0.00044 -0.00056 -0.00079 -0.00134 2.12609 A55 2.04263 0.00047 -0.00087 0.00163 0.00077 2.04340 A56 2.11305 -0.00003 0.00135 -0.00077 0.00059 2.11364 A57 1.92336 0.00041 0.00346 0.00435 0.00782 1.93118 A58 1.96371 -0.00030 -0.00237 -0.00455 -0.00692 1.95678 A59 1.88109 -0.00006 -0.00136 0.00054 -0.00081 1.88027 A60 1.87336 -0.00005 -0.00152 0.00015 -0.00137 1.87199 A61 1.89986 0.00007 0.00278 0.00198 0.00479 1.90465 A62 1.92192 -0.00006 -0.00086 -0.00228 -0.00315 1.91877 A63 2.10066 0.00002 0.00005 -0.00004 0.00001 2.10067 A64 2.08247 0.00006 0.00044 0.00014 0.00058 2.08305 A65 2.10005 -0.00008 -0.00049 -0.00010 -0.00059 2.09946 A66 2.11407 0.00005 0.00014 0.00011 0.00026 2.11432 A67 2.08610 -0.00000 0.00010 0.00002 0.00012 2.08622 A68 2.08301 -0.00005 -0.00025 -0.00013 -0.00038 2.08264 D1 -3.09127 0.00000 0.00023 0.00020 0.00043 -3.09084 D2 0.05177 -0.00000 -0.00017 0.00007 -0.00010 0.05167 D3 -0.99028 0.00000 0.00029 0.00009 0.00038 -0.98990 D4 2.15276 -0.00000 -0.00011 -0.00004 -0.00015 2.15261 D5 1.09317 0.00000 0.00027 0.00021 0.00048 1.09365 D6 -2.04697 -0.00000 -0.00013 0.00008 -0.00005 -2.04702 D7 -3.13756 0.00001 0.00013 0.00013 0.00026 -3.13730 D8 0.00380 0.00003 0.00078 0.00062 0.00140 0.00520 D9 0.00263 0.00001 0.00052 0.00026 0.00077 0.00341 D10 -3.13919 0.00004 0.00117 0.00075 0.00191 -3.13728 D11 3.13970 -0.00001 0.00009 -0.00093 -0.00083 3.13887 D12 -0.00448 -0.00001 -0.00032 -0.00003 -0.00034 -0.00482 D13 -0.00048 -0.00002 -0.00030 -0.00105 -0.00135 -0.00183 D14 3.13853 -0.00001 -0.00070 -0.00015 -0.00086 3.13767 D15 0.00232 0.00002 0.00005 0.00088 0.00094 0.00326 D16 3.13999 0.00008 0.00112 0.00205 0.00317 -3.14002 D17 -3.13904 -0.00001 -0.00059 0.00039 -0.00020 -3.13924 D18 -0.00137 0.00006 0.00048 0.00156 0.00204 0.00067 D19 -3.11959 -0.00004 -0.00254 0.00015 -0.00239 -3.12198 D20 -0.00937 -0.00004 -0.00085 -0.00122 -0.00207 -0.01144 D21 0.02588 -0.00010 -0.00359 -0.00101 -0.00460 0.02128 D22 3.13610 -0.00010 -0.00190 -0.00237 -0.00428 3.13182 D23 1.51645 0.00028 0.01865 0.00571 0.02440 1.54085 D24 -1.62498 0.00019 0.01283 0.00930 0.02209 -1.60290 D25 -1.59338 0.00028 0.01696 0.00709 0.02409 -1.56929 D26 1.54837 0.00019 0.01114 0.01067 0.02177 1.57014 D27 0.01151 0.00003 0.00107 0.00043 0.00150 0.01300 D28 -3.12956 0.00002 0.00112 0.00024 0.00136 -3.12820 D29 3.12182 0.00003 0.00272 -0.00092 0.00180 3.12362 D30 -0.01924 0.00002 0.00277 -0.00110 0.00167 -0.01758 D31 -1.39005 -0.00000 0.01192 0.00150 0.01333 -1.37672 D32 0.75048 -0.00005 0.00980 0.00201 0.01172 0.76220 D33 2.78699 -0.00006 0.01042 0.00174 0.01206 2.79905 D34 1.75139 0.00009 0.01738 -0.00192 0.01554 1.76694 D35 -2.39126 0.00004 0.01526 -0.00141 0.01393 -2.37733 D36 -0.35476 0.00003 0.01587 -0.00168 0.01427 -0.34048 D37 3.11037 0.00018 0.00969 -0.00462 0.00490 3.11527 D38 -0.04432 0.00015 0.00584 0.00124 0.00691 -0.03741 D39 -0.03106 0.00009 0.00338 -0.00099 0.00255 -0.02851 D40 3.09743 0.00005 -0.00047 0.00487 0.00457 3.10200 D41 1.97828 -0.00001 0.00837 -0.00648 0.00189 1.98017 D42 -1.17201 -0.00003 0.00703 -0.00457 0.00246 -1.16955 D43 -0.14161 0.00004 0.01024 -0.00684 0.00340 -0.13821 D44 2.99128 0.00001 0.00889 -0.00492 0.00398 2.99525 D45 -2.23344 0.00003 0.00740 -0.00511 0.00228 -2.23116 D46 0.89945 0.00000 0.00605 -0.00320 0.00286 0.90231 D47 -3.14030 -0.00005 -0.00228 0.00141 -0.00086 -3.14116 D48 0.00700 -0.00008 -0.00347 0.00013 -0.00333 0.00368 D49 0.00982 -0.00003 -0.00097 -0.00047 -0.00143 0.00839 D50 -3.12606 -0.00006 -0.00216 -0.00175 -0.00390 -3.12996 D51 3.13922 0.00003 0.00096 -0.00160 -0.00064 3.13858 D52 -0.00512 -0.00002 -0.00291 -0.00032 -0.00321 -0.00834 D53 -0.01087 0.00001 -0.00035 0.00027 -0.00009 -0.01096 D54 3.12797 -0.00004 -0.00422 0.00155 -0.00266 3.12531 D55 -0.00275 0.00004 0.00215 0.00004 0.00219 -0.00056 D56 3.13538 0.00007 0.00229 0.00127 0.00355 3.13894 D57 3.13318 0.00006 0.00332 0.00130 0.00463 3.13781 D58 -0.01187 0.00009 0.00346 0.00253 0.00599 -0.00587 D59 -3.10030 -0.00030 -0.01073 -0.00385 -0.01458 -3.11488 D60 0.04694 -0.00032 -0.01190 -0.00511 -0.01701 0.02992 D61 -0.00353 -0.00002 -0.00197 0.00060 -0.00137 -0.00490 D62 -3.13664 -0.00004 -0.00186 -0.00010 -0.00196 -3.13859 D63 -3.14121 -0.00005 -0.00213 -0.00079 -0.00291 3.13906 D64 0.00886 -0.00007 -0.00202 -0.00148 -0.00350 0.00537 D65 -3.12673 -0.00007 0.00418 0.00075 0.00492 -3.12180 D66 0.01119 -0.00005 0.00432 0.00205 0.00637 0.01756 D67 0.00253 0.00000 0.00065 -0.00080 -0.00014 0.00239 D68 -3.12936 -0.00002 0.00083 -0.00101 -0.00017 -3.12952 D69 3.13572 0.00002 0.00055 -0.00012 0.00043 3.13615 D70 0.00383 0.00001 0.00073 -0.00033 0.00041 0.00424 D71 0.00475 0.00001 0.00052 0.00037 0.00089 0.00564 D72 -3.13403 0.00006 0.00444 -0.00094 0.00351 -3.13051 D73 3.13656 0.00002 0.00033 0.00058 0.00091 3.13747 D74 -0.00222 0.00008 0.00425 -0.00073 0.00354 0.00131 D75 3.12628 0.00007 0.00021 -0.00165 -0.00144 3.12484 D76 -1.08224 0.00008 0.00015 -0.00179 -0.00165 -1.08389 D77 1.05087 0.00004 -0.00045 -0.00139 -0.00184 1.04902 D78 -1.24195 0.00017 0.03947 0.02453 0.06399 -1.17796 D79 0.84804 0.00019 0.03831 0.02472 0.06302 0.91107 D80 2.97026 -0.00011 0.03483 0.01936 0.05421 3.02447 D81 1.88666 0.00013 0.03565 0.03034 0.06598 1.95264 D82 -2.30653 0.00016 0.03449 0.03052 0.06501 -2.24152 D83 -0.18432 -0.00015 0.03101 0.02517 0.05619 -0.12812 D84 -0.00665 -0.00000 -0.00050 0.00072 0.00022 -0.00643 D85 3.13752 -0.00001 -0.00009 -0.00018 -0.00027 3.13725 D86 3.13440 0.00001 -0.00055 0.00091 0.00036 3.13476 D87 -0.00461 0.00000 -0.00014 0.00001 -0.00014 -0.00475 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.108330 0.001800 NO RMS Displacement 0.031956 0.001200 NO Predicted change in Energy=-4.172971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723790 -0.617863 0.951618 2 6 0 1.009859 -0.438604 2.267762 3 6 0 1.374178 -1.193984 3.385812 4 6 0 0.721169 -1.041656 4.601520 5 6 0 -0.322705 -0.125666 4.728116 6 7 0 -0.986199 0.054750 5.986284 7 6 0 -0.422129 1.047459 6.922044 8 6 0 0.787425 0.549962 7.684687 9 6 0 2.041697 1.110401 7.473058 10 6 0 3.161817 0.642831 8.184978 11 6 0 3.027813 -0.381728 9.106285 12 6 0 1.765673 -0.942064 9.325116 13 6 0 0.664161 -0.480268 8.627330 14 1 0 -0.316472 -0.905659 8.802402 15 1 0 1.656235 -1.735942 10.053444 16 1 0 3.882908 -0.745041 9.659567 17 8 0 4.331494 1.290995 7.866165 18 6 0 5.526858 0.875858 8.513070 19 1 0 6.321066 1.498890 8.107540 20 1 0 5.461598 1.026730 9.594258 21 1 0 5.743318 -0.175256 8.302449 22 8 0 2.198534 2.125885 6.572093 23 1 0 3.137286 2.358383 6.552564 24 1 0 -0.164549 1.938066 6.351851 25 1 0 -1.221145 1.292983 7.620152 26 6 0 -2.111065 -0.645380 6.352962 27 8 0 -2.640418 -0.489597 7.445124 28 6 0 -2.682922 -1.615655 5.335925 29 1 0 -3.086742 -1.077847 4.475145 30 1 0 -1.929080 -2.308085 4.960149 31 1 0 -3.485146 -2.167647 5.819526 32 6 0 -0.688032 0.639240 3.624971 33 6 0 -0.030170 0.479579 2.409704 34 1 0 -0.331341 1.081744 1.559566 35 1 0 -1.490362 1.361489 3.721515 36 1 0 1.015268 -1.632871 5.459887 37 1 0 2.182736 -1.912808 3.304442 38 1 0 1.353379 0.080371 0.199960 39 1 0 2.799430 -0.455282 1.059452 40 1 0 1.587605 -1.630771 0.562497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508001 0.000000 3 C 2.525756 1.397628 0.000000 4 C 3.808757 2.427640 1.388370 0.000000 5 C 4.323464 2.815493 2.412986 1.394539 0.000000 6 N 5.757110 4.249124 3.727355 2.456581 1.433792 7 C 6.559288 5.091298 4.555846 3.325112 2.489865 8 C 6.897450 5.510882 4.676105 3.470384 3.229578 9 C 6.754045 5.528038 4.739341 3.823725 3.827919 10 C 7.481895 6.388573 5.440729 4.651390 4.968136 11 C 8.261647 7.130271 6.009832 5.103824 5.519049 12 C 8.379876 7.115544 5.957522 4.838726 5.114708 13 C 7.749729 6.369093 5.337324 4.065164 4.037761 14 H 8.116668 6.684221 5.681627 4.329273 4.148281 15 H 9.170490 7.919452 6.695565 5.574931 5.904939 16 H 8.972532 7.936441 6.771653 5.972304 6.510762 17 O 7.632484 6.735495 5.915607 5.397557 5.789288 18 C 8.594771 7.818885 6.915040 6.486273 7.038915 19 H 8.764861 8.128087 7.349693 7.078516 7.628852 20 H 9.558824 8.697283 7.757795 7.188694 7.646275 21 H 8.389709 7.674141 6.655863 6.298373 7.040949 22 O 6.272421 5.149448 4.674771 4.012366 3.850504 23 H 6.498199 5.541534 5.075054 4.604829 4.633643 24 H 6.265869 4.869043 4.579826 3.567478 2.630688 25 H 7.536133 6.051763 5.554308 4.281969 3.344193 26 C 6.624302 5.145073 4.609975 3.353526 2.471529 27 O 7.824856 6.334997 5.752491 4.437468 3.589759 28 C 6.295780 4.943248 4.521151 3.529399 2.856592 29 H 5.980639 4.697159 4.593467 3.810179 2.934372 30 H 5.680549 4.402416 3.825085 2.959101 2.719785 31 H 7.295983 5.984119 5.521233 4.521557 3.919425 32 C 3.813660 2.426231 2.769588 2.401022 1.391213 33 C 2.531160 1.394585 2.392864 2.771773 2.413904 34 H 2.735292 2.147514 3.379779 3.856175 3.390815 35 H 4.681980 3.406588 3.853406 3.382364 2.142032 36 H 4.675118 3.408220 2.150169 1.082970 2.144138 37 H 2.724572 2.150261 1.084939 2.139507 3.390864 38 H 1.090745 2.159432 3.431336 4.586105 4.832796 39 H 1.093189 2.159365 2.826477 4.148402 4.828610 40 H 1.093593 2.159394 2.864863 4.172706 4.823590 6 7 8 9 10 6 N 0.000000 7 C 1.476243 0.000000 8 C 2.505105 1.513985 0.000000 9 C 3.534551 2.525473 1.389991 0.000000 10 C 4.731399 3.821439 2.428302 1.407168 0.000000 11 C 5.102667 4.326151 2.812174 2.422046 1.384372 12 C 4.440072 3.810438 2.423658 2.778295 2.400214 13 C 3.159914 2.534162 1.401836 2.400038 2.774043 14 H 3.049826 2.713223 2.141661 3.375295 3.857140 15 H 5.170186 4.676813 3.404584 3.861171 3.378832 16 H 6.151494 5.407443 3.893482 3.407866 2.149553 17 O 5.774090 4.852588 3.625257 2.330305 1.374737 18 C 7.034116 6.160459 4.822307 3.644583 2.399034 19 H 7.744766 6.861478 5.630315 4.343558 3.274093 20 H 7.452269 6.462151 5.071652 4.025198 2.724416 21 H 7.120669 6.435316 5.046627 4.005347 2.710575 22 O 3.843865 2.855406 2.390110 1.366581 2.393483 23 H 4.757155 3.811098 3.173946 1.898705 2.368226 24 H 2.087014 1.088415 2.146983 2.609531 4.012816 25 H 2.063478 1.089064 2.142568 3.271254 4.466775 26 C 1.374757 2.458061 3.406403 4.645731 5.728792 27 O 2.271776 2.748992 3.590011 4.948027 5.957827 28 C 2.468215 3.836552 4.716979 5.858390 6.883228 29 H 2.824641 4.195760 5.287731 6.330623 7.467803 30 H 2.743168 4.168886 4.792801 5.811009 6.710042 31 H 3.348372 4.575426 5.396211 6.635191 7.594489 32 C 2.450782 3.332873 4.320445 4.741432 5.967831 33 C 3.726446 4.564793 5.338433 5.507097 6.600699 34 H 4.591229 5.363356 6.249123 6.371931 7.502724 35 H 2.662880 3.388676 4.642589 5.158736 6.487044 36 H 2.670399 3.374638 3.125125 3.554146 4.148808 37 H 4.594095 5.351219 5.215235 5.151411 5.595491 38 H 6.241461 7.019552 7.520769 7.377851 8.206541 39 H 6.234164 6.856140 6.996601 6.645288 7.218746 40 H 6.235617 7.187197 7.491428 7.448226 8.108614 11 12 13 14 15 11 C 0.000000 12 C 1.398163 0.000000 13 C 2.413703 1.383290 0.000000 14 H 3.398690 2.147064 1.083166 0.000000 15 H 2.147610 1.082904 2.143532 2.479123 0.000000 16 H 1.081344 2.152524 3.390568 4.288977 2.468825 17 O 2.456722 3.701152 4.143197 5.225459 4.593859 18 C 2.859834 4.255675 5.049550 6.115719 4.916906 19 H 3.921700 5.309647 6.015632 7.093772 6.000944 20 H 2.853977 4.196242 5.120683 6.143880 4.724827 21 H 2.839498 4.177978 5.098669 6.124092 4.712321 22 O 3.660322 4.144733 3.656547 4.526565 5.227580 23 H 3.747223 4.523418 4.298714 5.257774 5.586874 24 H 4.812434 4.567407 3.422412 3.757000 5.524072 25 H 4.802800 4.101636 2.777265 2.655216 4.834729 26 C 5.835955 4.893957 3.591920 3.047633 5.392165 27 O 5.907616 4.811728 3.509692 2.723239 5.178603 28 C 6.953465 6.013099 4.829639 4.256835 6.410752 29 H 7.701936 6.861966 5.627345 5.140933 7.351621 30 H 6.743299 5.879638 4.849126 4.396613 6.254877 31 H 7.510720 6.431354 5.286564 4.531077 6.674296 32 C 6.700349 6.404127 5.301445 5.415770 7.243089 33 C 7.411970 7.284850 6.329477 6.547323 8.135063 34 H 8.389197 8.294397 7.306448 7.510570 9.167102 35 H 7.242131 6.878115 5.665780 5.686246 7.719358 36 H 4.348782 3.997539 3.388873 3.670800 4.639205 37 H 6.059681 6.112675 5.717637 6.122741 6.771817 38 H 9.074133 9.191509 8.474073 8.818315 10.024064 39 H 8.050409 8.344268 7.863382 8.358526 9.156357 40 H 8.753892 8.791446 8.198655 8.488070 9.491778 16 17 18 19 20 16 H 0.000000 17 O 2.750084 0.000000 18 C 2.577662 1.421169 0.000000 19 H 3.659048 2.014914 1.087838 0.000000 20 H 2.373963 2.081652 1.093613 1.780998 0.000000 21 H 2.372246 2.081702 1.093644 1.781726 1.786871 22 O 4.540025 2.630814 4.050642 4.443646 4.581398 23 H 4.454286 2.071473 3.428049 3.645975 4.053101 24 H 5.875539 4.788136 6.179908 6.733388 6.557229 25 H 5.862091 5.558086 6.819592 7.560747 6.973309 26 C 6.846261 6.895354 8.081962 8.875656 8.405188 27 O 6.893677 7.208005 8.349214 9.203318 8.518256 28 C 7.909613 8.003297 9.148900 9.922401 9.562887 29 H 8.692814 8.493565 9.711637 10.408684 10.183746 30 H 7.635892 7.784157 8.851653 9.615822 9.339062 31 H 8.429587 8.789243 9.886067 10.716356 10.222371 32 C 7.695848 6.603647 7.910396 8.364202 8.579072 33 C 8.329009 7.032459 8.263697 8.593168 9.059620 34 H 9.311662 7.845955 9.094619 9.343687 9.905425 35 H 8.280699 7.146825 8.510947 8.959604 9.106642 36 H 5.162258 5.033540 5.997507 6.705929 6.628450 37 H 6.681458 5.974181 6.788934 7.199667 7.678125 38 H 9.826698 8.312971 9.335873 9.445630 10.296888 39 H 8.672938 7.192221 8.047809 8.117650 9.062363 40 H 9.423886 8.331220 9.220224 9.440768 10.180513 21 22 23 24 25 21 H 0.000000 22 O 4.566714 0.000000 23 H 4.033959 0.967311 0.000000 24 H 6.570681 2.380744 3.334526 0.000000 25 H 7.150175 3.672377 4.612021 1.772319 0.000000 26 C 8.106346 5.128409 6.050423 3.234675 2.480923 27 O 8.433317 5.569415 6.503038 3.635756 2.285293 28 C 9.048565 6.273423 7.151783 4.472498 3.976764 29 H 9.666069 6.526502 7.406879 4.599670 4.358021 30 H 8.636297 6.268625 7.069637 4.804186 4.532601 31 H 9.762125 7.162750 8.054743 5.307223 4.510423 32 C 7.994027 4.384964 5.114617 3.065430 4.083266 33 C 8.275653 5.000293 5.543101 4.205445 5.406368 34 H 9.162314 5.711035 6.212182 4.871048 6.129198 35 H 8.699005 4.724199 5.515774 3.001482 3.908521 36 H 5.706072 4.094553 4.650484 3.865120 4.269532 37 H 6.377845 5.195078 5.450186 5.442947 6.363084 38 H 9.218853 6.745554 6.980489 6.603098 7.947191 39 H 7.823420 6.116593 6.181030 6.520949 7.890768 40 H 8.904793 7.113435 7.361777 7.023053 8.139282 26 27 28 29 30 26 C 0.000000 27 O 1.223643 0.000000 28 C 1.517503 2.391345 0.000000 29 H 2.159900 3.060395 1.092360 0.000000 30 H 2.176610 3.160379 1.090387 1.757526 0.000000 31 H 2.118950 2.484348 1.087258 1.775880 1.783141 32 C 3.334248 4.436176 3.462874 3.070015 3.465491 33 C 4.598363 5.753968 4.471002 4.004279 4.228676 34 H 5.396945 6.514656 5.202574 4.555948 5.060403 35 H 3.367092 4.314443 3.590530 3.011104 3.897752 36 H 3.398040 4.314195 3.700307 4.254909 3.061836 37 H 5.416324 6.514106 5.281083 5.462151 4.450240 38 H 7.098487 8.292628 6.748805 6.271630 6.256090 39 H 7.222904 8.388678 7.049174 6.833854 6.403681 40 H 6.941228 8.157758 6.404939 6.120789 5.671435 31 32 33 34 35 31 H 0.000000 32 C 4.529739 0.000000 33 C 5.529154 1.391096 0.000000 34 H 6.217096 2.142180 1.084454 0.000000 35 H 4.564605 1.083836 2.151924 2.468929 0.000000 36 H 4.546322 3.380922 3.854738 4.939128 4.273911 37 H 6.206083 3.854477 3.379501 4.281648 4.938281 38 H 7.748834 4.026213 2.637526 2.385279 4.704198 39 H 8.067613 4.465675 3.271664 3.523391 5.365590 40 H 7.325120 4.439619 3.237738 3.469040 5.329813 36 37 38 39 40 36 H 0.000000 37 H 2.467243 0.000000 38 H 5.542234 3.781323 0.000000 39 H 4.892216 2.746757 1.765422 0.000000 40 H 4.930721 2.819927 1.764739 1.759903 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.623930 3.688274 0.607319 2 6 0 2.992482 2.346201 0.334960 3 6 0 2.021619 1.826578 1.195646 4 6 0 1.436654 0.590015 0.958375 5 6 0 1.814470 -0.164188 -0.152108 6 7 0 1.197963 -1.431216 -0.417285 7 6 0 -0.035350 -1.436507 -1.228582 8 6 0 -1.277243 -1.047187 -0.455095 9 6 0 -1.955717 0.130798 -0.745096 10 6 0 -3.109103 0.486846 -0.021872 11 6 0 -3.582908 -0.333097 0.987924 12 6 0 -2.905368 -1.521605 1.276450 13 6 0 -1.773275 -1.872889 0.563390 14 1 0 -1.252434 -2.798037 0.778038 15 1 0 -3.280451 -2.170230 2.058294 16 1 0 -4.470037 -0.068277 1.546654 17 8 0 -3.667196 1.678500 -0.419860 18 6 0 -4.823384 2.140343 0.265451 19 1 0 -5.084139 3.092659 -0.191157 20 1 0 -5.655496 1.440384 0.148681 21 1 0 -4.616793 2.289400 1.329010 22 8 0 -1.510063 0.954446 -1.740354 23 1 0 -2.096088 1.723495 -1.769154 24 1 0 0.111209 -0.758078 -2.066975 25 1 0 -0.142584 -2.451302 -1.609048 26 6 0 1.700164 -2.625357 0.042910 27 8 0 1.137171 -3.689387 -0.176591 28 6 0 2.998134 -2.572462 0.827315 29 1 0 3.826753 -2.273720 0.181254 30 1 0 2.953012 -1.855723 1.647798 31 1 0 3.190971 -3.569366 1.216065 32 6 0 2.772711 0.346757 -1.021696 33 6 0 3.355616 1.585752 -0.776219 34 1 0 4.103794 1.966163 -1.462920 35 1 0 3.060726 -0.229883 -1.893037 36 1 0 0.684488 0.200591 1.633222 37 1 0 1.717426 2.399089 2.065583 38 1 0 4.320865 3.967748 -0.183821 39 1 0 2.867432 4.473982 0.681034 40 1 0 4.175696 3.681510 1.551488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950249 0.2258042 0.1640698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1657.5337856811 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.05D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.75D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000239 -0.000857 -0.003549 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965156401 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0041 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 -0.000033110 0.000017280 -0.000001249 2 6 0.000118922 -0.000087683 0.000019037 3 6 -0.000035372 0.000048577 -0.000154386 4 6 -0.000179186 -0.000241793 -0.000023702 5 6 0.000141196 -0.000060938 0.000098814 6 7 0.000008635 -0.000117074 0.000075130 7 6 -0.000246418 -0.000061713 -0.000267972 8 6 -0.000307207 -0.000280924 0.000329969 9 6 0.000596631 -0.000136230 0.000248312 10 6 -0.000314304 0.000421138 -0.000428107 11 6 -0.000356310 -0.000385111 0.000303685 12 6 0.000499678 -0.000001839 0.000234912 13 6 -0.000127090 0.000677243 -0.000691501 14 1 -0.000003616 -0.000126439 0.000078365 15 1 -0.000052924 -0.000025925 -0.000032385 16 1 0.000046741 0.000018017 -0.000054667 17 8 0.000078064 -0.000185444 -0.000071323 18 6 -0.000015862 0.000123526 0.000059044 19 1 0.000002372 0.000007360 0.000005796 20 1 -0.000031836 -0.000034184 0.000017740 21 1 0.000029301 -0.000004121 -0.000026621 22 8 0.000010201 -0.000103416 -0.000211240 23 1 0.000017809 0.000091088 0.000168911 24 1 0.000025061 0.000099661 0.000039977 25 1 0.000002992 0.000010779 -0.000010879 26 6 0.000019823 -0.000021491 0.000182660 27 8 0.000056480 -0.000121928 0.000086351 28 6 -0.000266592 0.000282677 -0.000128987 29 1 0.000124528 -0.000063313 -0.000028983 30 1 0.000097882 -0.000124385 0.000086567 31 1 0.000074475 -0.000018664 0.000014779 32 6 0.000081138 0.000235459 -0.000026527 33 6 -0.000067807 0.000083400 0.000069706 34 1 0.000002641 0.000010958 -0.000006944 35 1 -0.000024616 -0.000019018 -0.000024773 36 1 0.000011610 0.000113702 0.000065864 37 1 0.000001537 -0.000012960 0.000011930 38 1 -0.000001430 0.000004977 -0.000005371 39 1 0.000014568 -0.000002972 -0.000000713 40 1 0.000001398 -0.000008276 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691501 RMS 0.000176202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530385 RMS 0.000095968 Search for a local minimum. Step number 18 out of a maximum of 206 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 16 17 18 DE= -6.82D-05 DEPred=-4.17D-06 R= 1.63D+01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.0182D+00 4.9454D-01 Trust test= 1.63D+01 RLast= 1.65D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00048 0.00163 0.00626 0.00736 0.00997 Eigenvalues --- 0.01024 0.01491 0.01875 0.01907 0.01926 Eigenvalues --- 0.02042 0.02093 0.02430 0.02622 0.02689 Eigenvalues --- 0.02754 0.02808 0.02822 0.02833 0.02838 Eigenvalues --- 0.02840 0.02846 0.02847 0.02850 0.02862 Eigenvalues --- 0.02885 0.02894 0.02911 0.04232 0.06573 Eigenvalues --- 0.06916 0.07021 0.07032 0.07073 0.07130 Eigenvalues --- 0.10117 0.10200 0.10690 0.13524 0.15680 Eigenvalues --- 0.15818 0.15870 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16018 0.16031 0.16056 0.16088 0.16415 Eigenvalues --- 0.16606 0.22005 0.22150 0.22895 0.23035 Eigenvalues --- 0.23243 0.24051 0.24513 0.24914 0.24951 Eigenvalues --- 0.25016 0.25088 0.25268 0.25845 0.27147 Eigenvalues --- 0.27549 0.29778 0.30983 0.31294 0.31975 Eigenvalues --- 0.31990 0.32044 0.32074 0.32124 0.32189 Eigenvalues --- 0.32200 0.32206 0.32227 0.32338 0.32793 Eigenvalues --- 0.32957 0.33259 0.33318 0.33348 0.33453 Eigenvalues --- 0.33623 0.34056 0.34583 0.35809 0.42597 Eigenvalues --- 0.43195 0.43549 0.49054 0.49804 0.50109 Eigenvalues --- 0.50375 0.50401 0.50889 0.51292 0.52491 Eigenvalues --- 0.53368 0.55619 0.56224 0.56334 0.56606 Eigenvalues --- 0.56712 0.56861 0.58172 1.01738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-8.02084090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64557 -1.04109 1.15065 -2.00000 1.20156 RFO-DIIS coefs: 0.24109 -0.19777 Iteration 1 RMS(Cart)= 0.03536974 RMS(Int)= 0.00107303 Iteration 2 RMS(Cart)= 0.00114625 RMS(Int)= 0.00005823 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00005822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84971 -0.00000 0.00036 -0.00022 0.00014 2.84985 R2 2.06121 0.00001 0.00018 -0.00019 -0.00000 2.06121 R3 2.06583 0.00001 0.00003 -0.00009 -0.00006 2.06577 R4 2.06659 0.00001 -0.00000 -0.00009 -0.00010 2.06650 R5 2.64113 -0.00003 0.00035 -0.00026 0.00008 2.64122 R6 2.63538 0.00009 0.00050 0.00007 0.00057 2.63595 R7 2.62364 0.00011 0.00136 -0.00031 0.00106 2.62470 R8 2.05024 0.00001 0.00004 -0.00012 -0.00008 2.05015 R9 2.63530 -0.00005 -0.00028 -0.00007 -0.00035 2.63495 R10 2.04652 -0.00001 0.00020 -0.00008 0.00013 2.04664 R11 2.70947 -0.00001 0.00037 -0.00001 0.00035 2.70983 R12 2.62901 0.00011 0.00035 0.00005 0.00040 2.62941 R13 2.78969 -0.00018 -0.00121 0.00030 -0.00091 2.78879 R14 2.59791 0.00000 0.00026 -0.00015 0.00011 2.59803 R15 2.86102 0.00000 -0.00036 0.00038 0.00002 2.86103 R16 2.05681 0.00007 -0.00024 0.00009 -0.00015 2.05666 R17 2.05803 -0.00001 0.00090 -0.00070 0.00019 2.05822 R18 2.62670 0.00033 0.00305 -0.00052 0.00252 2.62923 R19 2.64909 -0.00053 -0.00270 -0.00003 -0.00273 2.64636 R20 2.65916 -0.00035 -0.00180 -0.00035 -0.00215 2.65701 R21 2.58246 0.00002 0.00118 -0.00038 0.00080 2.58326 R22 2.61608 0.00031 0.00239 -0.00008 0.00231 2.61840 R23 2.59788 0.00001 -0.00006 -0.00016 -0.00021 2.59766 R24 2.64215 -0.00035 -0.00186 0.00002 -0.00184 2.64031 R25 2.04344 0.00000 -0.00001 -0.00006 -0.00007 2.04338 R26 2.61404 0.00028 0.00174 0.00033 0.00207 2.61611 R27 2.04639 0.00000 0.00030 -0.00031 -0.00001 2.04638 R28 2.04689 0.00007 0.00043 -0.00029 0.00014 2.04703 R29 2.68562 -0.00002 -0.00061 -0.00014 -0.00075 2.68487 R30 2.05572 0.00000 0.00038 -0.00030 0.00007 2.05579 R31 2.06663 0.00001 0.00024 -0.00011 0.00013 2.06676 R32 2.06669 0.00001 0.00023 -0.00015 0.00008 2.06676 R33 1.82795 0.00004 0.00020 -0.00008 0.00013 1.82808 R34 2.31235 0.00004 -0.00078 0.00018 -0.00061 2.31174 R35 2.86767 -0.00002 0.00080 -0.00048 0.00032 2.86799 R36 2.06426 -0.00005 -0.00055 -0.00062 -0.00117 2.06309 R37 2.06053 0.00012 0.00033 0.00097 0.00131 2.06184 R38 2.05462 -0.00004 0.00048 -0.00072 -0.00023 2.05439 R39 2.62879 -0.00005 0.00047 -0.00030 0.00017 2.62896 R40 2.04815 0.00000 0.00017 -0.00010 0.00006 2.04822 R41 2.04932 0.00001 0.00010 -0.00012 -0.00003 2.04930 A1 1.94398 0.00000 -0.00001 -0.00011 -0.00012 1.94386 A2 1.94127 0.00000 -0.00025 0.00010 -0.00015 1.94113 A3 1.94088 -0.00000 -0.00022 0.00008 -0.00014 1.94074 A4 1.88275 -0.00000 0.00015 0.00000 0.00015 1.88290 A5 1.88118 0.00000 0.00011 0.00001 0.00011 1.88129 A6 1.87065 -0.00000 0.00026 -0.00009 0.00017 1.87082 A7 2.10660 0.00003 0.00019 -0.00004 0.00016 2.10676 A8 2.11784 -0.00003 0.00000 -0.00014 -0.00014 2.11770 A9 2.05875 -0.00001 -0.00019 0.00018 -0.00002 2.05873 A10 2.11598 0.00002 -0.00020 -0.00018 -0.00037 2.11560 A11 2.08559 0.00000 0.00039 0.00009 0.00048 2.08607 A12 2.08161 -0.00002 -0.00020 0.00009 -0.00011 2.08150 A13 2.09859 -0.00004 0.00014 0.00013 0.00027 2.09886 A14 2.10181 0.00010 -0.00040 0.00011 -0.00030 2.10151 A15 2.08278 -0.00006 0.00027 -0.00024 0.00003 2.08281 A16 2.10448 0.00011 -0.00089 0.00071 -0.00019 2.10429 A17 2.07798 0.00003 0.00007 0.00003 0.00009 2.07807 A18 2.10031 -0.00014 0.00083 -0.00072 0.00010 2.10041 A19 2.05334 -0.00010 -0.00228 0.00205 -0.00064 2.05270 A20 2.15149 0.00009 -0.00007 -0.00136 -0.00184 2.14965 A21 2.07835 0.00000 0.00357 -0.00068 0.00248 2.08083 A22 1.98625 -0.00007 -0.00253 0.00028 -0.00225 1.98400 A23 1.88451 0.00009 0.00068 0.00010 0.00079 1.88530 A24 1.85208 0.00000 -0.00032 0.00086 0.00053 1.85262 A25 1.92165 0.00004 -0.00034 0.00016 -0.00019 1.92147 A26 1.91487 -0.00004 0.00238 -0.00115 0.00122 1.91609 A27 1.90177 -0.00003 0.00020 -0.00023 -0.00002 1.90175 A28 2.10799 0.00038 -0.00005 -0.00035 -0.00040 2.10759 A29 2.10595 -0.00030 0.00030 0.00040 0.00070 2.10665 A30 2.06922 -0.00008 -0.00026 -0.00003 -0.00030 2.06892 A31 2.10283 0.00001 0.00009 0.00022 0.00030 2.10313 A32 2.09850 0.00007 0.00020 -0.00100 -0.00081 2.09769 A33 2.08186 -0.00008 -0.00028 0.00078 0.00051 2.08236 A34 2.10083 0.00003 -0.00058 0.00019 -0.00038 2.10044 A35 1.98590 0.00005 0.00153 -0.00052 0.00101 1.98691 A36 2.19646 -0.00007 -0.00095 0.00033 -0.00062 2.19584 A37 2.08076 -0.00004 0.00057 -0.00035 0.00022 2.08098 A38 2.10904 -0.00005 -0.00019 -0.00043 -0.00062 2.10842 A39 2.09336 0.00009 -0.00038 0.00078 0.00041 2.09377 A40 2.10144 -0.00006 -0.00047 0.00015 -0.00032 2.10112 A41 2.08323 0.00009 0.00023 0.00030 0.00053 2.08375 A42 2.09848 -0.00003 0.00024 -0.00045 -0.00020 2.09828 A43 2.11125 0.00015 0.00066 -0.00017 0.00049 2.11174 A44 2.06794 0.00006 0.00107 0.00009 0.00116 2.06910 A45 2.10398 -0.00021 -0.00176 0.00010 -0.00166 2.10232 A46 2.06277 0.00007 0.00155 -0.00050 0.00106 2.06382 A47 1.85156 0.00001 0.00122 -0.00076 0.00046 1.85202 A48 1.93856 -0.00002 0.00010 0.00026 0.00036 1.93892 A49 1.93860 0.00001 0.00022 -0.00003 0.00019 1.93879 A50 1.91039 0.00002 -0.00053 0.00008 -0.00045 1.90994 A51 1.91151 -0.00002 -0.00042 0.00036 -0.00007 1.91144 A52 1.91219 -0.00000 -0.00055 0.00008 -0.00047 1.91172 A53 1.87894 -0.00010 -0.00035 -0.00005 -0.00041 1.87854 A54 2.12609 0.00012 -0.00159 0.00167 0.00009 2.12618 A55 2.04340 -0.00019 0.00165 -0.00382 -0.00216 2.04124 A56 2.11364 0.00007 -0.00010 0.00219 0.00210 2.11573 A57 1.93118 0.00011 0.00231 0.00694 0.00926 1.94044 A58 1.95678 -0.00014 -0.00114 -0.00753 -0.00868 1.94810 A59 1.88027 -0.00001 -0.00116 -0.00008 -0.00125 1.87902 A60 1.87199 0.00001 0.00008 -0.00204 -0.00195 1.87004 A61 1.90465 0.00006 0.00171 0.00479 0.00651 1.91116 A62 1.91877 -0.00003 -0.00179 -0.00177 -0.00360 1.91517 A63 2.10067 -0.00001 -0.00011 -0.00013 -0.00023 2.10044 A64 2.08305 0.00002 0.00066 -0.00002 0.00064 2.08369 A65 2.09946 -0.00001 -0.00056 0.00015 -0.00041 2.09905 A66 2.11432 0.00000 0.00027 -0.00002 0.00025 2.11457 A67 2.08622 -0.00000 0.00009 -0.00002 0.00007 2.08629 A68 2.08264 -0.00000 -0.00035 0.00004 -0.00031 2.08232 D1 -3.09084 -0.00000 0.00026 0.00022 0.00048 -3.09036 D2 0.05167 0.00000 -0.00033 0.00054 0.00021 0.05188 D3 -0.98990 0.00000 0.00027 0.00022 0.00049 -0.98941 D4 2.15261 0.00000 -0.00032 0.00054 0.00022 2.15283 D5 1.09365 -0.00000 0.00029 0.00023 0.00051 1.09417 D6 -2.04702 0.00000 -0.00030 0.00055 0.00024 -2.04678 D7 -3.13730 -0.00000 0.00010 0.00009 0.00019 -3.13711 D8 0.00520 0.00001 0.00130 0.00056 0.00186 0.00706 D9 0.00341 -0.00000 0.00067 -0.00022 0.00045 0.00386 D10 -3.13728 0.00001 0.00187 0.00025 0.00213 -3.13516 D11 3.13887 -0.00001 -0.00040 -0.00091 -0.00130 3.13756 D12 -0.00482 0.00000 -0.00023 -0.00009 -0.00033 -0.00514 D13 -0.00183 -0.00001 -0.00097 -0.00059 -0.00157 -0.00340 D14 3.13767 0.00000 -0.00081 0.00022 -0.00059 3.13708 D15 0.00326 0.00001 0.00089 0.00036 0.00125 0.00451 D16 -3.14002 0.00006 0.00305 0.00202 0.00508 -3.13494 D17 -3.13924 -0.00000 -0.00031 -0.00011 -0.00042 -3.13965 D18 0.00067 0.00004 0.00186 0.00155 0.00341 0.00408 D19 -3.12198 -0.00000 -0.00168 -0.00032 -0.00199 -3.12397 D20 -0.01144 -0.00001 -0.00214 0.00030 -0.00184 -0.01328 D21 0.02128 -0.00004 -0.00381 -0.00196 -0.00577 0.01551 D22 3.13182 -0.00005 -0.00428 -0.00134 -0.00562 3.12620 D23 1.54085 0.00021 0.02470 0.00922 0.03396 1.57481 D24 -1.60290 0.00016 0.02080 0.01153 0.03229 -1.57061 D25 -1.56929 0.00022 0.02520 0.00857 0.03381 -1.53549 D26 1.57014 0.00017 0.02129 0.01089 0.03213 1.60228 D27 0.01300 -0.00001 0.00185 -0.00110 0.00074 0.01374 D28 -3.12820 -0.00001 0.00132 -0.00094 0.00038 -3.12781 D29 3.12362 -0.00001 0.00134 -0.00046 0.00088 3.12451 D30 -0.01758 -0.00002 0.00082 -0.00029 0.00053 -0.01705 D31 -1.37672 -0.00013 0.00527 0.00338 0.00856 -1.36816 D32 0.76220 -0.00006 0.00364 0.00384 0.00740 0.76960 D33 2.79905 -0.00005 0.00405 0.00406 0.00803 2.80708 D34 1.76694 -0.00008 0.00891 0.00117 0.01017 1.77711 D35 -2.37733 -0.00001 0.00729 0.00163 0.00901 -2.36832 D36 -0.34048 0.00000 0.00770 0.00185 0.00963 -0.33085 D37 3.11527 -0.00000 0.00774 -0.00508 0.00250 3.11777 D38 -0.03741 0.00005 0.00551 -0.00038 0.00497 -0.03243 D39 -0.02851 -0.00005 0.00337 -0.00273 0.00080 -0.02771 D40 3.10200 -0.00000 0.00114 0.00197 0.00327 3.10528 D41 1.98017 0.00006 0.00759 -0.01337 -0.00578 1.97439 D42 -1.16955 0.00005 0.00678 -0.01178 -0.00500 -1.17455 D43 -0.13821 -0.00005 0.00872 -0.01381 -0.00509 -0.14331 D44 2.99525 -0.00006 0.00791 -0.01222 -0.00432 2.99094 D45 -2.23116 -0.00001 0.00719 -0.01290 -0.00571 -2.23687 D46 0.90231 -0.00002 0.00638 -0.01132 -0.00494 0.89737 D47 -3.14116 -0.00004 -0.00275 0.00065 -0.00209 3.13993 D48 0.00368 -0.00002 -0.00432 0.00109 -0.00323 0.00045 D49 0.00839 -0.00003 -0.00195 -0.00091 -0.00286 0.00553 D50 -3.12996 -0.00001 -0.00353 -0.00047 -0.00400 -3.13395 D51 3.13858 0.00004 0.00154 -0.00105 0.00050 3.13908 D52 -0.00834 0.00003 -0.00253 0.00116 -0.00136 -0.00969 D53 -0.01096 0.00003 0.00076 0.00050 0.00126 -0.00970 D54 3.12531 0.00003 -0.00331 0.00271 -0.00060 3.12471 D55 -0.00056 0.00002 0.00229 0.00035 0.00264 0.00207 D56 3.13894 0.00003 0.00273 0.00194 0.00468 -3.13957 D57 3.13781 -0.00001 0.00384 -0.00009 0.00376 3.14157 D58 -0.00587 0.00001 0.00429 0.00150 0.00580 -0.00008 D59 -3.11488 -0.00017 -0.01714 -0.00242 -0.01956 -3.13444 D60 0.02992 -0.00015 -0.01870 -0.00198 -0.02068 0.00924 D61 -0.00490 0.00001 -0.00136 0.00064 -0.00073 -0.00563 D62 -3.13859 -0.00002 -0.00256 0.00039 -0.00216 -3.14075 D63 3.13906 -0.00001 -0.00188 -0.00116 -0.00303 3.13603 D64 0.00537 -0.00003 -0.00307 -0.00140 -0.00446 0.00090 D65 -3.12180 -0.00010 -0.00643 0.00877 0.00234 -3.11946 D66 0.01756 -0.00008 -0.00596 0.01047 0.00451 0.02207 D67 0.00239 -0.00001 0.00017 -0.00105 -0.00088 0.00151 D68 -3.12952 -0.00003 -0.00044 -0.00091 -0.00135 -3.13087 D69 3.13615 0.00001 0.00136 -0.00082 0.00054 3.13669 D70 0.00424 -0.00000 0.00074 -0.00067 0.00007 0.00431 D71 0.00564 -0.00001 0.00013 0.00049 0.00062 0.00626 D72 -3.13051 -0.00001 0.00426 -0.00177 0.00250 -3.12801 D73 3.13747 0.00001 0.00075 0.00034 0.00109 3.13856 D74 0.00131 0.00001 0.00488 -0.00192 0.00297 0.00429 D75 3.12484 0.00005 0.00824 -0.00843 -0.00019 3.12465 D76 -1.08389 0.00007 0.00838 -0.00865 -0.00027 -1.08416 D77 1.04902 0.00006 0.00790 -0.00839 -0.00049 1.04854 D78 -1.17796 0.00008 0.01100 0.08350 0.09449 -1.08347 D79 0.91107 0.00008 0.01187 0.08064 0.09250 1.00357 D80 3.02447 -0.00005 0.00818 0.07373 0.08192 3.10639 D81 1.95264 0.00013 0.00878 0.08816 0.09693 2.04957 D82 -2.24152 0.00012 0.00965 0.08531 0.09495 -2.14658 D83 -0.12812 -0.00000 0.00596 0.07839 0.08437 -0.04376 D84 -0.00643 0.00002 -0.00028 0.00127 0.00099 -0.00545 D85 3.13725 0.00000 -0.00045 0.00046 0.00001 3.13726 D86 3.13476 0.00002 0.00024 0.00110 0.00134 3.13611 D87 -0.00475 0.00001 0.00008 0.00029 0.00037 -0.00437 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.177946 0.001800 NO RMS Displacement 0.035397 0.001200 NO Predicted change in Energy=-4.018440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731680 -0.618508 0.965015 2 6 0 1.014909 -0.439392 2.279717 3 6 0 1.349709 -1.222813 3.387709 4 6 0 0.692882 -1.070363 4.601984 5 6 0 -0.325521 -0.127484 4.736349 6 7 0 -0.993431 0.050487 5.992742 7 6 0 -0.433372 1.042823 6.930549 8 6 0 0.781551 0.547338 7.685953 9 6 0 2.034380 1.111521 7.467079 10 6 0 3.158723 0.648549 8.173070 11 6 0 3.032567 -0.378300 9.094777 12 6 0 1.774462 -0.943126 9.319013 13 6 0 0.667078 -0.483392 8.627009 14 1 0 -0.310988 -0.911928 8.809086 15 1 0 1.671156 -1.738983 10.046069 16 1 0 3.892130 -0.739562 9.642381 17 8 0 4.324325 1.302892 7.852448 18 6 0 5.524483 0.890787 8.491491 19 1 0 6.314079 1.519124 8.085038 20 1 0 5.464229 1.036630 9.573727 21 1 0 5.744905 -0.158477 8.275611 22 8 0 2.183036 2.125735 6.562661 23 1 0 3.118129 2.373302 6.551083 24 1 0 -0.182083 1.937309 6.363780 25 1 0 -1.231804 1.280980 7.632025 26 6 0 -2.119521 -0.651643 6.351990 27 8 0 -2.655596 -0.497779 7.440782 28 6 0 -2.679590 -1.623497 5.329662 29 1 0 -2.992577 -1.104095 4.421831 30 1 0 -1.938636 -2.368198 5.034944 31 1 0 -3.537410 -2.117232 5.779363 32 6 0 -0.660694 0.665850 3.643488 33 6 0 0.001328 0.507022 2.430268 34 1 0 -0.276242 1.131603 1.588327 35 1 0 -1.442732 1.409294 3.745861 36 1 0 0.967122 -1.680247 5.453924 37 1 0 2.138450 -1.962617 3.300670 38 1 0 1.386907 0.102572 0.222792 39 1 0 2.810905 -0.489782 1.082037 40 1 0 1.567891 -1.620458 0.558685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508073 0.000000 3 C 2.525971 1.397672 0.000000 4 C 3.809307 2.427911 1.388930 0.000000 5 C 4.323904 2.815863 2.413498 1.394353 0.000000 6 N 5.757761 4.249701 3.727974 2.456453 1.433980 7 C 6.560111 5.091632 4.567734 3.340092 2.489128 8 C 6.887158 5.500498 4.683069 3.483631 3.221980 9 C 6.735092 5.509390 4.749647 3.843046 3.815908 10 C 7.456402 6.364839 5.447404 4.667728 4.955122 11 C 8.236688 7.107723 6.009645 5.112559 5.507772 12 C 8.360412 7.098054 5.953067 4.841112 5.106467 13 C 7.736781 6.356968 5.335072 4.067681 4.031024 14 H 8.110982 6.679368 5.678547 4.328113 4.147619 15 H 9.150118 7.901634 6.686069 5.571547 5.897183 16 H 8.943090 7.910583 6.768926 5.979148 6.498643 17 O 7.605939 6.711417 5.929706 5.420814 5.777293 18 C 8.562194 7.790493 6.924206 6.505286 7.025704 19 H 8.732845 8.100540 7.363973 7.101758 7.616386 20 H 9.527923 8.670507 7.765383 7.205789 7.633911 21 H 8.352390 7.642155 6.658990 6.312686 7.026906 22 O 6.250458 5.127183 4.689086 4.034830 3.834745 23 H 6.486703 5.529860 5.105515 4.641081 4.626653 24 H 6.272269 4.874533 4.603233 3.593825 2.632960 25 H 7.539185 6.054304 5.563039 4.291198 3.345154 26 C 6.622111 5.143259 4.598778 3.338781 2.470521 27 O 7.822935 6.333451 5.744174 4.427068 3.588916 28 C 6.286450 4.934936 4.490766 3.494143 2.851615 29 H 5.874009 4.592431 4.465305 3.690014 2.857599 30 H 5.752995 4.476047 3.852078 2.965926 2.777066 31 H 7.292971 5.982163 5.513976 4.514147 3.919592 32 C 3.814086 2.426742 2.770233 2.401108 1.391426 33 C 2.531384 1.394887 2.393147 2.771776 2.414009 34 H 2.735537 2.147817 3.380054 3.856162 3.390837 35 H 4.682091 3.406936 3.854087 3.382676 2.142642 36 H 4.675697 3.408460 2.150550 1.083036 2.144041 37 H 2.725321 2.150559 1.084895 2.139906 3.391171 38 H 1.090743 2.159409 3.431432 4.586368 4.832964 39 H 1.093156 2.159300 2.826402 4.148870 4.829330 40 H 1.093542 2.159319 2.865153 4.173309 4.823573 6 7 8 9 10 6 N 0.000000 7 C 1.475764 0.000000 8 C 2.502876 1.513994 0.000000 9 C 3.530879 2.526339 1.391327 0.000000 10 C 4.727779 3.821317 2.428678 1.406028 0.000000 11 C 5.100504 4.326223 2.812235 2.421848 1.385597 12 C 4.439885 3.810943 2.423683 2.778272 2.400582 13 C 3.159380 2.533437 1.400391 2.399730 2.774103 14 H 3.053484 2.713841 2.141151 3.375809 3.857266 15 H 5.170270 4.676959 3.404234 3.861152 3.379540 16 H 6.149207 5.407485 3.893510 3.407299 2.150259 17 O 5.771096 4.853165 3.626269 2.330017 1.374623 18 C 7.030865 6.160819 4.823096 3.644031 2.399352 19 H 7.741725 6.862056 5.631386 4.343252 3.274435 20 H 7.449651 6.462827 5.072531 4.025846 2.725400 21 H 7.117607 6.436103 5.047847 4.004325 2.711115 22 O 3.836848 2.855457 2.391084 1.367004 2.393211 23 H 4.755222 3.811473 3.175164 1.898854 2.367966 24 H 2.087116 1.088337 2.146800 2.609962 4.011910 25 H 2.063537 1.089166 2.143534 3.274734 4.468717 26 C 1.374818 2.459480 3.410752 4.648340 5.732948 27 O 2.271609 2.751739 3.600883 4.958469 5.971316 28 C 2.466784 3.836351 4.716367 5.854091 6.879902 29 H 2.792383 4.177612 5.256021 6.281145 7.414988 30 H 2.767819 4.182607 4.788279 5.814515 6.703109 31 H 3.349084 4.576705 5.421111 6.657183 7.630045 32 C 2.451199 3.316406 4.293674 4.699137 5.924978 33 C 3.726820 4.552864 5.313436 5.465179 6.555071 34 H 4.591518 5.345269 6.216215 6.316573 7.442524 35 H 2.663964 3.360855 4.605945 5.101612 6.430576 36 H 2.670118 3.399546 3.158880 3.603581 4.197637 37 H 4.594400 5.368701 5.231802 5.178814 5.621337 38 H 6.241878 7.013665 7.500870 7.342812 8.163599 39 H 6.235373 6.861435 6.986100 6.628417 7.190238 40 H 6.235495 7.190185 7.491036 7.443603 8.102962 11 12 13 14 15 11 C 0.000000 12 C 1.397190 0.000000 13 C 2.413584 1.384385 0.000000 14 H 3.397902 2.147114 1.083240 0.000000 15 H 2.147057 1.082899 2.144391 2.478516 0.000000 16 H 1.081309 2.151865 3.390805 4.288390 2.468710 17 O 2.457321 3.700975 4.143212 5.225582 4.593939 18 C 2.860801 4.255666 5.049863 6.115830 4.917370 19 H 3.922769 5.309755 6.016014 7.094067 6.001470 20 H 2.853840 4.195080 5.120488 6.142856 4.723826 21 H 2.841855 4.179568 5.100331 6.125858 4.714653 22 O 3.661080 4.145156 3.656119 4.527028 5.228020 23 H 3.748201 4.523889 4.298583 5.258341 5.587445 24 H 4.811898 4.567097 3.420975 3.756899 5.523483 25 H 4.803927 4.102464 2.776465 2.653719 4.834766 26 C 5.843082 4.904212 3.601272 3.062003 5.403496 27 O 5.924961 4.832338 3.528102 2.746081 5.200855 28 C 6.953800 6.018006 4.834513 4.268839 6.417696 29 H 7.659344 6.836151 5.609088 5.145468 7.333862 30 H 6.719731 5.845611 4.821325 4.360516 6.207889 31 H 7.561776 6.490272 5.334440 4.587132 6.743665 32 C 6.666856 6.382035 5.283864 5.412493 7.225911 33 C 7.374814 7.259597 6.310606 6.542192 8.113772 34 H 8.341152 8.262772 7.282933 7.504438 9.141445 35 H 7.199632 6.851587 5.644393 5.683764 7.700687 36 H 4.383712 4.016722 3.404549 3.671646 4.646171 37 H 6.072988 6.114925 5.720396 6.119341 6.765263 38 H 9.036125 9.164329 8.455317 8.811158 9.998444 39 H 8.016580 8.314296 7.843637 8.344561 9.122137 40 H 8.749463 8.788902 8.197697 8.491249 9.488686 16 17 18 19 20 16 H 0.000000 17 O 2.749959 0.000000 18 C 2.578209 1.420770 0.000000 19 H 3.659620 2.014939 1.087876 0.000000 20 H 2.372987 2.081605 1.093680 1.780798 0.000000 21 H 2.374552 2.081518 1.093684 1.781747 1.786663 22 O 4.540441 2.631679 4.051018 4.444224 4.584637 23 H 4.454786 2.072254 3.428349 3.646469 4.053055 24 H 5.874868 4.788144 6.179584 6.733330 6.557120 25 H 5.863346 5.560543 6.821902 7.563220 6.976158 26 C 6.853784 6.898893 8.086245 8.879263 8.410893 27 O 6.912178 7.220192 8.363360 9.216183 8.534367 28 C 7.910017 7.998938 9.144703 9.917371 9.560865 29 H 8.647902 8.432067 9.647901 10.339933 10.131253 30 H 7.607809 7.787163 8.846855 9.618818 9.327154 31 H 8.486398 8.820533 9.925811 10.751329 10.265162 32 C 7.660946 6.555271 7.861943 8.312816 8.533457 33 C 8.288962 6.980096 8.209199 8.535315 9.008484 34 H 9.259825 7.773916 9.019982 9.262277 9.835072 35 H 8.236946 7.080560 8.445824 8.888681 9.044834 36 H 5.194586 5.091448 6.050336 6.763778 6.676688 37 H 6.692425 6.013342 6.822885 7.242140 7.707629 38 H 9.783353 8.263222 9.279666 9.386084 10.243877 39 H 8.631971 7.165374 8.010586 8.083932 9.026564 40 H 9.417621 8.327237 9.213598 9.435533 10.174112 21 22 23 24 25 21 H 0.000000 22 O 4.564946 0.000000 23 H 4.035326 0.967379 0.000000 24 H 6.570891 2.380934 3.334152 0.000000 25 H 7.152672 3.676722 4.613406 1.772322 0.000000 26 C 8.111272 5.125447 6.051686 3.233648 2.482249 27 O 8.448697 5.573713 6.509267 3.634261 2.286425 28 C 9.044170 6.262759 7.147013 4.470601 3.979063 29 H 9.596322 6.465440 7.346205 4.573858 4.369696 30 H 8.626795 6.286297 7.095869 4.836184 4.534417 31 H 9.809656 7.165182 8.065770 5.295193 4.505111 32 C 7.947816 4.328930 5.064484 3.040668 4.075902 33 C 8.221898 4.945377 5.493502 4.189496 5.401657 34 H 9.090561 5.637406 6.139423 4.843860 6.120596 35 H 8.639368 4.646918 5.440591 2.953225 3.893999 36 H 5.753687 4.146473 4.718246 3.903232 4.283487 37 H 6.404021 5.230410 5.506827 5.475120 6.374964 38 H 9.160142 6.702309 6.942666 6.598464 7.946259 39 H 7.775965 6.105111 6.180784 6.538008 7.898192 40 H 8.895830 7.103527 7.366288 7.029882 8.141792 26 27 28 29 30 26 C 0.000000 27 O 1.223322 0.000000 28 C 1.517673 2.392622 0.000000 29 H 2.166207 3.097618 1.091740 0.000000 30 H 2.171150 3.130583 1.091078 1.756319 0.000000 31 H 2.118080 2.482043 1.087134 1.779377 1.781354 32 C 3.346632 4.444446 3.487152 3.029225 3.574176 33 C 4.606562 5.759698 4.486972 3.940240 4.337590 34 H 5.410187 6.524372 5.231084 4.517252 5.185685 35 H 3.390784 4.331329 3.638140 3.029205 4.022077 36 H 3.375191 4.297664 3.649270 4.132358 3.015336 37 H 5.399956 6.501472 5.238827 5.321794 4.449138 38 H 7.101475 8.294675 6.752469 6.186102 6.349862 39 H 7.218567 8.385483 7.033716 6.723987 6.458487 40 H 6.935272 8.152392 6.387748 5.999033 5.735132 31 32 33 34 35 31 H 0.000000 32 C 4.536850 0.000000 33 C 5.534060 1.391188 0.000000 34 H 6.225345 2.142059 1.084440 0.000000 35 H 4.578121 1.083869 2.151787 2.468352 0.000000 36 H 4.537364 3.381070 3.854789 4.939160 4.274359 37 H 6.195418 3.855071 3.379942 4.282179 4.938911 38 H 7.749316 4.026303 2.637491 2.385300 4.703870 39 H 8.063161 4.466376 3.271859 3.523591 5.366178 40 H 7.318904 4.439573 3.237764 3.469125 5.329290 36 37 38 39 40 36 H 0.000000 37 H 2.467437 0.000000 38 H 5.542509 3.781951 0.000000 39 H 4.891844 2.746593 1.765490 0.000000 40 H 4.932328 2.821541 1.764770 1.759946 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.592654 3.701496 0.611062 2 6 0 2.969261 2.356029 0.336500 3 6 0 2.032754 1.809917 1.218658 4 6 0 1.456003 0.569361 0.978855 5 6 0 1.808828 -0.162176 -0.154542 6 7 0 1.201661 -1.433882 -0.419890 7 6 0 -0.032444 -1.447080 -1.229019 8 6 0 -1.272284 -1.055892 -0.453165 9 6 0 -1.950518 0.123756 -0.743369 10 6 0 -3.102575 0.480835 -0.020753 11 6 0 -3.575389 -0.337931 0.992138 12 6 0 -2.898052 -1.525070 1.282056 13 6 0 -1.766599 -1.878311 0.566824 14 1 0 -1.247830 -2.804536 0.782220 15 1 0 -3.271073 -2.171817 2.066431 16 1 0 -4.461068 -0.070901 1.552046 17 8 0 -3.663772 1.669843 -0.421885 18 6 0 -4.817742 2.134210 0.264632 19 1 0 -5.080925 3.084201 -0.195504 20 1 0 -5.650089 1.433416 0.154073 21 1 0 -4.608142 2.288375 1.326915 22 8 0 -1.502665 0.947213 -1.738379 23 1 0 -2.098544 1.708178 -1.779392 24 1 0 0.109910 -0.772579 -2.071196 25 1 0 -0.137882 -2.464182 -1.604074 26 6 0 1.716820 -2.623466 0.037959 27 8 0 1.164939 -3.692749 -0.182447 28 6 0 3.013485 -2.554608 0.823609 29 1 0 3.824446 -2.154357 0.212022 30 1 0 2.920210 -1.907846 1.697365 31 1 0 3.261732 -3.564772 1.139528 32 6 0 2.732107 0.375624 -1.045829 33 6 0 3.305961 1.618602 -0.798641 34 1 0 4.026703 2.019969 -1.502521 35 1 0 3.000455 -0.182852 -1.935135 36 1 0 0.727028 0.161295 1.668091 37 1 0 1.747796 2.364494 2.106488 38 1 0 4.260100 4.002794 -0.197305 39 1 0 2.829232 4.475964 0.722304 40 1 0 4.174690 3.686098 1.536714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3936463 0.2267574 0.1646643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1658.0242140444 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.05D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.75D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000730 -0.000750 -0.002014 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965205912 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0041 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 -0.000062422 0.000055451 0.000078190 2 6 0.000025895 -0.000091189 0.000128556 3 6 -0.000280240 0.000235088 0.000086257 4 6 0.000114031 -0.000131824 -0.000349000 5 6 0.000248013 -0.000168490 0.000201897 6 7 0.000016150 0.000032094 -0.000473297 7 6 -0.000301789 -0.000271515 -0.000124984 8 6 0.000505874 0.000560821 -0.000158479 9 6 -0.000380704 -0.000067461 -0.000176373 10 6 -0.000081550 -0.000254078 0.000458185 11 6 0.000080839 0.000196053 -0.000235291 12 6 -0.000207913 0.000046969 -0.000090495 13 6 0.000119178 -0.000017649 0.000233647 14 1 -0.000024317 -0.000121734 -0.000047165 15 1 -0.000062994 0.000008599 -0.000007109 16 1 0.000058965 0.000042701 0.000007390 17 8 -0.000029106 -0.000061594 -0.000377003 18 6 0.000121368 -0.000000524 0.000273236 19 1 -0.000040659 0.000000994 -0.000029476 20 1 -0.000053110 -0.000022496 0.000001211 21 1 0.000020613 0.000008557 -0.000050467 22 8 0.000010809 -0.000079511 0.000243117 23 1 -0.000009763 -0.000053146 0.000006084 24 1 0.000032747 0.000174465 0.000015622 25 1 0.000081290 -0.000054937 -0.000023024 26 6 0.000177580 0.000394055 -0.000226769 27 8 -0.000064450 -0.000312535 0.000400344 28 6 -0.000051736 0.000008220 0.000157924 29 1 -0.000017773 0.000067320 0.000047202 30 1 -0.000014142 -0.000102551 0.000132501 31 1 -0.000029391 -0.000070089 -0.000107949 32 6 0.000217329 0.000123993 -0.000156263 33 6 -0.000071686 0.000003781 0.000217422 34 1 0.000020351 0.000002989 -0.000026265 35 1 -0.000046552 -0.000063563 0.000010768 36 1 -0.000082261 0.000041083 0.000027343 37 1 0.000010215 -0.000026304 -0.000018139 38 1 0.000010437 0.000001542 -0.000010663 39 1 0.000035498 -0.000005611 -0.000017402 40 1 0.000005375 -0.000027974 -0.000021282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560821 RMS 0.000165136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535188 RMS 0.000117217 Search for a local minimum. Step number 19 out of a maximum of 206 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 17 18 19 DE= -4.95D-05 DEPred=-4.02D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.0182D+00 7.1124D-01 Trust test= 1.23D+00 RLast= 2.37D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00044 0.00155 0.00608 0.00626 0.00897 Eigenvalues --- 0.01034 0.01500 0.01866 0.01907 0.01925 Eigenvalues --- 0.02073 0.02172 0.02430 0.02622 0.02688 Eigenvalues --- 0.02768 0.02811 0.02825 0.02833 0.02838 Eigenvalues --- 0.02840 0.02845 0.02847 0.02850 0.02863 Eigenvalues --- 0.02892 0.02905 0.02923 0.04245 0.06572 Eigenvalues --- 0.06859 0.07047 0.07075 0.07131 0.07142 Eigenvalues --- 0.10112 0.10188 0.10688 0.13526 0.15700 Eigenvalues --- 0.15821 0.15919 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16025 0.16027 0.16075 0.16081 0.16454 Eigenvalues --- 0.16647 0.22009 0.22159 0.22867 0.23037 Eigenvalues --- 0.23208 0.24052 0.24548 0.24909 0.24950 Eigenvalues --- 0.25015 0.25117 0.25260 0.26018 0.27120 Eigenvalues --- 0.27606 0.29769 0.31103 0.31296 0.31982 Eigenvalues --- 0.31991 0.32044 0.32082 0.32124 0.32189 Eigenvalues --- 0.32200 0.32223 0.32233 0.32349 0.32839 Eigenvalues --- 0.33081 0.33268 0.33322 0.33349 0.33453 Eigenvalues --- 0.33683 0.34075 0.34842 0.36224 0.42805 Eigenvalues --- 0.43300 0.43524 0.49155 0.49875 0.50263 Eigenvalues --- 0.50379 0.50502 0.50908 0.52159 0.53319 Eigenvalues --- 0.53395 0.56095 0.56197 0.56344 0.56598 Eigenvalues --- 0.56743 0.56864 0.60788 1.02419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.53437401D-05. 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: 2.43366 -1.23352 -0.91567 1.20107 0.05928 RFO-DIIS coefs: -0.54481 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04329032 RMS(Int)= 0.00197683 Iteration 2 RMS(Cart)= 0.00206145 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00002719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84985 -0.00003 -0.00002 0.00006 0.00003 2.84988 R2 2.06121 0.00000 -0.00007 0.00006 -0.00000 2.06120 R3 2.06577 0.00003 -0.00005 0.00008 0.00003 2.06579 R4 2.06650 0.00003 -0.00010 0.00011 0.00001 2.06651 R5 2.64122 -0.00019 -0.00012 -0.00026 -0.00038 2.64084 R6 2.63595 -0.00009 0.00058 -0.00030 0.00027 2.63623 R7 2.62470 -0.00027 0.00072 -0.00058 0.00014 2.62484 R8 2.05015 0.00003 -0.00010 0.00011 0.00000 2.05016 R9 2.63495 -0.00010 -0.00026 -0.00024 -0.00050 2.63445 R10 2.04664 -0.00002 0.00022 -0.00011 0.00011 2.04675 R11 2.70983 -0.00006 0.00018 -0.00020 -0.00002 2.70981 R12 2.62941 -0.00000 0.00041 -0.00009 0.00032 2.62973 R13 2.78879 -0.00009 -0.00139 0.00078 -0.00061 2.78818 R14 2.59803 0.00011 0.00027 0.00001 0.00029 2.59832 R15 2.86103 -0.00002 0.00008 0.00011 0.00019 2.86123 R16 2.05666 0.00014 0.00009 0.00016 0.00024 2.05690 R17 2.05822 -0.00009 -0.00016 0.00003 -0.00013 2.05809 R18 2.62923 -0.00044 0.00176 -0.00120 0.00056 2.62979 R19 2.64636 0.00013 -0.00257 0.00145 -0.00112 2.64523 R20 2.65701 0.00009 -0.00208 0.00108 -0.00100 2.65601 R21 2.58326 -0.00026 0.00053 -0.00050 0.00003 2.58329 R22 2.61840 -0.00033 0.00198 -0.00122 0.00076 2.61916 R23 2.59766 0.00002 -0.00014 0.00014 0.00000 2.59766 R24 2.64031 0.00003 -0.00152 0.00060 -0.00091 2.63939 R25 2.04338 0.00004 -0.00013 0.00018 0.00005 2.04343 R26 2.61611 -0.00026 0.00186 -0.00093 0.00093 2.61704 R27 2.04638 -0.00001 -0.00016 0.00014 -0.00002 2.04636 R28 2.04703 0.00006 0.00023 -0.00017 0.00006 2.04708 R29 2.68487 0.00013 -0.00056 0.00032 -0.00024 2.68463 R30 2.05579 -0.00002 -0.00005 0.00004 -0.00001 2.05577 R31 2.06676 0.00000 0.00006 0.00002 0.00008 2.06684 R32 2.06676 0.00001 -0.00001 0.00004 0.00002 2.06679 R33 1.82808 -0.00002 0.00017 -0.00021 -0.00004 1.82804 R34 2.31174 0.00035 -0.00048 0.00028 -0.00020 2.31154 R35 2.86799 -0.00005 0.00041 -0.00022 0.00019 2.86818 R36 2.06309 -0.00000 -0.00161 0.00045 -0.00117 2.06192 R37 2.06184 0.00002 0.00179 -0.00020 0.00159 2.06343 R38 2.05439 0.00001 -0.00058 0.00031 -0.00026 2.05412 R39 2.62896 -0.00025 -0.00012 -0.00027 -0.00039 2.62857 R40 2.04822 -0.00001 0.00003 -0.00005 -0.00002 2.04820 R41 2.04930 0.00002 -0.00004 0.00005 0.00001 2.04930 A1 1.94386 0.00001 -0.00012 0.00013 0.00001 1.94387 A2 1.94113 0.00003 -0.00006 0.00017 0.00011 1.94123 A3 1.94074 0.00001 -0.00008 0.00007 -0.00001 1.94073 A4 1.88290 -0.00002 0.00011 -0.00015 -0.00003 1.88286 A5 1.88129 -0.00001 0.00009 -0.00011 -0.00002 1.88127 A6 1.87082 -0.00002 0.00007 -0.00014 -0.00006 1.87075 A7 2.10676 0.00001 0.00015 -0.00004 0.00011 2.10687 A8 2.11770 -0.00002 -0.00026 0.00008 -0.00017 2.11752 A9 2.05873 0.00001 0.00011 -0.00004 0.00006 2.05880 A10 2.11560 0.00007 -0.00034 0.00026 -0.00009 2.11551 A11 2.08607 -0.00005 0.00046 -0.00037 0.00010 2.08617 A12 2.08150 -0.00002 -0.00012 0.00011 -0.00001 2.08149 A13 2.09886 -0.00004 0.00015 -0.00006 0.00008 2.09895 A14 2.10151 0.00011 0.00025 -0.00004 0.00021 2.10172 A15 2.08281 -0.00007 -0.00040 0.00011 -0.00030 2.08251 A16 2.10429 0.00023 0.00016 0.00031 0.00047 2.10476 A17 2.07807 -0.00001 0.00020 -0.00017 0.00003 2.07810 A18 2.10041 -0.00022 -0.00039 -0.00012 -0.00050 2.09990 A19 2.05270 0.00006 -0.00093 0.00108 0.00006 2.05276 A20 2.14965 0.00048 -0.00061 0.00024 -0.00047 2.14919 A21 2.08083 -0.00054 0.00179 -0.00130 0.00040 2.08122 A22 1.98400 0.00012 -0.00172 0.00131 -0.00042 1.98358 A23 1.88530 0.00006 0.00120 -0.00054 0.00066 1.88596 A24 1.85262 -0.00005 0.00077 -0.00028 0.00049 1.85310 A25 1.92147 0.00003 0.00005 -0.00001 0.00005 1.92152 A26 1.91609 -0.00017 0.00035 -0.00084 -0.00049 1.91560 A27 1.90175 0.00000 -0.00061 0.00035 -0.00026 1.90149 A28 2.10759 0.00048 0.00058 -0.00014 0.00044 2.10803 A29 2.10665 -0.00044 -0.00035 -0.00003 -0.00038 2.10627 A30 2.06892 -0.00003 -0.00021 0.00017 -0.00005 2.06888 A31 2.10313 -0.00005 0.00026 -0.00025 0.00001 2.10315 A32 2.09769 0.00012 -0.00079 0.00016 -0.00063 2.09706 A33 2.08236 -0.00007 0.00052 0.00009 0.00061 2.08297 A34 2.10044 0.00012 -0.00016 0.00025 0.00008 2.10052 A35 1.98691 -0.00006 0.00027 0.00012 0.00039 1.98730 A36 2.19584 -0.00006 -0.00011 -0.00037 -0.00048 2.19536 A37 2.08098 -0.00006 0.00001 -0.00006 -0.00004 2.08093 A38 2.10842 -0.00003 -0.00091 0.00026 -0.00065 2.10777 A39 2.09377 0.00009 0.00091 -0.00021 0.00070 2.09447 A40 2.10112 -0.00004 -0.00038 0.00021 -0.00018 2.10094 A41 2.08375 0.00009 0.00092 -0.00023 0.00069 2.08444 A42 2.09828 -0.00004 -0.00052 0.00001 -0.00051 2.09777 A43 2.11174 0.00006 0.00050 -0.00032 0.00018 2.11191 A44 2.06910 0.00000 0.00146 -0.00076 0.00070 2.06980 A45 2.10232 -0.00007 -0.00196 0.00109 -0.00087 2.10146 A46 2.06382 -0.00017 0.00124 -0.00122 0.00001 2.06384 A47 1.85202 -0.00006 0.00014 -0.00021 -0.00007 1.85195 A48 1.93892 -0.00004 0.00032 -0.00021 0.00012 1.93903 A49 1.93879 -0.00000 0.00007 -0.00004 0.00003 1.93882 A50 1.90994 0.00007 -0.00038 0.00034 -0.00004 1.90990 A51 1.91144 -0.00000 0.00017 -0.00017 -0.00000 1.91144 A52 1.91172 0.00004 -0.00032 0.00027 -0.00004 1.91168 A53 1.87854 -0.00007 -0.00000 -0.00015 -0.00015 1.87839 A54 2.12618 0.00008 0.00024 0.00003 0.00026 2.12644 A55 2.04124 0.00020 -0.00292 0.00125 -0.00167 2.03957 A56 2.11573 -0.00028 0.00274 -0.00130 0.00144 2.11717 A57 1.94044 -0.00011 0.01351 -0.00220 0.01127 1.95171 A58 1.94810 -0.00005 -0.01314 0.00147 -0.01169 1.93641 A59 1.87902 0.00019 -0.00096 0.00121 0.00009 1.87912 A60 1.87004 0.00012 -0.00284 0.00101 -0.00176 1.86828 A61 1.91116 -0.00005 0.00902 -0.00162 0.00723 1.91839 A62 1.91517 -0.00011 -0.00509 0.00006 -0.00515 1.91002 A63 2.10044 0.00001 -0.00031 0.00023 -0.00008 2.10036 A64 2.08369 -0.00004 0.00050 -0.00048 0.00001 2.08371 A65 2.09905 0.00003 -0.00019 0.00025 0.00006 2.09911 A66 2.11457 -0.00003 0.00018 -0.00020 -0.00002 2.11455 A67 2.08629 -0.00001 0.00006 -0.00019 -0.00013 2.08616 A68 2.08232 0.00004 -0.00024 0.00039 0.00015 2.08247 D1 -3.09036 0.00000 0.00061 0.00052 0.00113 -3.08923 D2 0.05188 0.00000 0.00042 0.00054 0.00096 0.05283 D3 -0.98941 0.00000 0.00063 0.00053 0.00117 -0.98824 D4 2.15283 0.00001 0.00045 0.00055 0.00100 2.15383 D5 1.09417 -0.00000 0.00063 0.00052 0.00115 1.09532 D6 -2.04678 0.00000 0.00044 0.00054 0.00098 -2.04580 D7 -3.13711 -0.00001 0.00021 -0.00063 -0.00041 -3.13752 D8 0.00706 -0.00001 0.00191 -0.00103 0.00088 0.00794 D9 0.00386 -0.00002 0.00040 -0.00064 -0.00025 0.00361 D10 -3.13516 -0.00001 0.00209 -0.00105 0.00104 -3.13412 D11 3.13756 -0.00000 -0.00161 0.00076 -0.00085 3.13671 D12 -0.00514 0.00001 -0.00034 0.00034 -0.00000 -0.00515 D13 -0.00340 0.00000 -0.00179 0.00077 -0.00102 -0.00442 D14 3.13708 0.00001 -0.00052 0.00035 -0.00017 3.13691 D15 0.00451 0.00001 0.00154 -0.00030 0.00123 0.00575 D16 -3.13494 0.00000 0.00556 -0.00177 0.00379 -3.13116 D17 -3.13965 0.00001 -0.00016 0.00010 -0.00005 -3.13970 D18 0.00408 0.00000 0.00386 -0.00137 0.00250 0.00658 D19 -3.12397 0.00002 -0.00090 0.00005 -0.00085 -3.12483 D20 -0.01328 0.00001 -0.00207 0.00113 -0.00094 -0.01422 D21 0.01551 0.00003 -0.00488 0.00151 -0.00338 0.01213 D22 3.12620 0.00001 -0.00605 0.00258 -0.00347 3.12273 D23 1.57481 0.00014 0.03155 0.00198 0.03354 1.60835 D24 -1.57061 0.00016 0.03791 0.00543 0.04332 -1.52729 D25 -1.53549 0.00015 0.03272 0.00088 0.03362 -1.50187 D26 1.60228 0.00017 0.03908 0.00433 0.04340 1.64568 D27 0.01374 -0.00002 0.00069 -0.00100 -0.00031 0.01343 D28 -3.12781 -0.00003 0.00032 -0.00152 -0.00119 -3.12900 D29 3.12451 -0.00002 -0.00046 0.00008 -0.00038 3.12412 D30 -0.01705 -0.00004 -0.00083 -0.00043 -0.00126 -0.01831 D31 -1.36816 -0.00019 0.00785 -0.00040 0.00748 -1.36067 D32 0.76960 -0.00002 0.00765 0.00007 0.00775 0.77735 D33 2.80708 -0.00002 0.00792 0.00006 0.00801 2.81509 D34 1.77711 -0.00021 0.00184 -0.00371 -0.00190 1.77520 D35 -2.36832 -0.00004 0.00164 -0.00324 -0.00164 -2.36996 D36 -0.33085 -0.00004 0.00191 -0.00325 -0.00137 -0.33222 D37 3.11777 -0.00018 -0.00387 -0.00554 -0.00937 3.10840 D38 -0.03243 -0.00003 0.00159 -0.00726 -0.00564 -0.03807 D39 -0.02771 -0.00015 0.00263 -0.00203 0.00057 -0.02714 D40 3.10528 -0.00000 0.00809 -0.00375 0.00430 3.10958 D41 1.97439 0.00008 -0.01799 -0.00143 -0.01942 1.95497 D42 -1.17455 0.00009 -0.01583 -0.00212 -0.01795 -1.19250 D43 -0.14331 -0.00010 -0.01839 -0.00163 -0.02002 -0.16333 D44 2.99094 -0.00010 -0.01623 -0.00232 -0.01855 2.97239 D45 -2.23687 -0.00002 -0.01789 -0.00152 -0.01942 -2.25629 D46 0.89737 -0.00002 -0.01573 -0.00222 -0.01795 0.87943 D47 3.13993 -0.00001 -0.00099 0.00059 -0.00040 3.13952 D48 0.00045 0.00003 -0.00174 0.00141 -0.00033 0.00012 D49 0.00553 -0.00000 -0.00311 0.00127 -0.00184 0.00369 D50 -3.13395 0.00003 -0.00386 0.00209 -0.00176 -3.13572 D51 3.13908 0.00002 -0.00026 0.00001 -0.00024 3.13884 D52 -0.00969 0.00005 -0.00054 0.00088 0.00034 -0.00935 D53 -0.00970 0.00002 0.00186 -0.00067 0.00120 -0.00850 D54 3.12471 0.00006 0.00158 0.00020 0.00178 3.12649 D55 0.00207 -0.00002 0.00208 -0.00095 0.00113 0.00320 D56 -3.13957 -0.00002 0.00507 -0.00237 0.00271 -3.13687 D57 3.14157 -0.00005 0.00282 -0.00177 0.00105 -3.14056 D58 -0.00008 -0.00006 0.00582 -0.00318 0.00263 0.00256 D59 -3.13444 0.00001 -0.01617 0.00666 -0.00952 3.13923 D60 0.00924 0.00004 -0.01691 0.00747 -0.00944 -0.00020 D61 -0.00563 0.00002 0.00028 -0.00001 0.00027 -0.00536 D62 -3.14075 0.00001 -0.00147 0.00112 -0.00035 -3.14111 D63 3.13603 0.00003 -0.00310 0.00159 -0.00151 3.13452 D64 0.00090 0.00002 -0.00485 0.00272 -0.00213 -0.00123 D65 -3.11946 -0.00012 0.00973 -0.00481 0.00492 -3.11454 D66 0.02207 -0.00012 0.01292 -0.00632 0.00660 0.02867 D67 0.00151 -0.00001 -0.00153 0.00061 -0.00092 0.00059 D68 -3.13087 -0.00002 -0.00215 0.00104 -0.00111 -3.13198 D69 3.13669 0.00000 0.00020 -0.00050 -0.00031 3.13639 D70 0.00431 -0.00001 -0.00043 -0.00007 -0.00050 0.00382 D71 0.00626 -0.00002 0.00046 -0.00027 0.00018 0.00644 D72 -3.12801 -0.00005 0.00074 -0.00115 -0.00042 -3.12843 D73 3.13856 -0.00001 0.00109 -0.00071 0.00038 3.13895 D74 0.00429 -0.00004 0.00138 -0.00159 -0.00022 0.00407 D75 3.12465 0.00003 -0.00696 0.00283 -0.00413 3.12052 D76 -1.08416 0.00005 -0.00716 0.00300 -0.00416 -1.08831 D77 1.04854 0.00007 -0.00729 0.00318 -0.00411 1.04443 D78 -1.08347 -0.00005 0.14233 0.00030 0.14273 -0.94074 D79 1.00357 -0.00001 0.13919 0.00108 0.14019 1.14376 D80 3.10639 -0.00005 0.12420 0.00282 0.12700 -3.04980 D81 2.04957 0.00010 0.14773 -0.00140 0.14643 2.19600 D82 -2.14658 0.00014 0.14459 -0.00062 0.14390 -2.00268 D83 -0.04376 0.00010 0.12960 0.00112 0.13070 0.08695 D84 -0.00545 0.00002 0.00127 0.00005 0.00131 -0.00414 D85 3.13726 0.00001 0.00000 0.00046 0.00046 3.13772 D86 3.13611 0.00003 0.00164 0.00057 0.00220 3.13831 D87 -0.00437 0.00002 0.00037 0.00098 0.00135 -0.00302 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.260366 0.001800 NO RMS Displacement 0.043315 0.001200 NO Predicted change in Energy=-1.100366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744788 -0.604947 0.978390 2 6 0 1.022916 -0.430466 2.290943 3 6 0 1.328326 -1.241968 3.386898 4 6 0 0.666603 -1.093394 4.599080 5 6 0 -0.328092 -0.127243 4.742675 6 7 0 -1.001541 0.046099 5.996741 7 6 0 -0.448806 1.038405 6.938405 8 6 0 0.771028 0.548855 7.689962 9 6 0 2.023623 1.108225 7.456027 10 6 0 3.151631 0.650963 8.158832 11 6 0 3.030360 -0.366674 9.091948 12 6 0 1.773542 -0.927501 9.330000 13 6 0 0.661742 -0.472375 8.641054 14 1 0 -0.315258 -0.898620 8.834077 15 1 0 1.673537 -1.716600 10.064823 16 1 0 3.893630 -0.723329 9.636784 17 8 0 4.315864 1.301437 7.825612 18 6 0 5.520331 0.889825 8.456536 19 1 0 6.308390 1.511806 8.037538 20 1 0 5.471028 1.044583 9.538132 21 1 0 5.734712 -0.161999 8.247064 22 8 0 2.166966 2.112206 6.539396 23 1 0 3.100856 2.364017 6.524455 24 1 0 -0.205516 1.938100 6.376164 25 1 0 -1.247877 1.266582 7.642360 26 6 0 -2.120193 -0.668941 6.354343 27 8 0 -2.655967 -0.526186 7.444673 28 6 0 -2.667811 -1.643997 5.328174 29 1 0 -2.854797 -1.160156 4.368235 30 1 0 -1.961024 -2.455917 5.145063 31 1 0 -3.594148 -2.053053 5.723310 32 6 0 -0.634069 0.693933 3.661665 33 6 0 0.033544 0.539893 2.451132 34 1 0 -0.220687 1.186512 1.618505 35 1 0 -1.398319 1.454646 3.771174 36 1 0 0.920290 -1.722932 5.443125 37 1 0 2.098501 -2.000221 3.292633 38 1 0 1.425648 0.138863 0.247217 39 1 0 2.826211 -0.508119 1.105564 40 1 0 1.556858 -1.594372 0.552280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508091 0.000000 3 C 2.525895 1.397472 0.000000 4 C 3.809260 2.427742 1.389006 0.000000 5 C 4.323757 2.815698 2.413393 1.394089 0.000000 6 N 5.757606 4.249527 3.728093 2.456543 1.433967 7 C 6.560049 5.091410 4.579465 3.355763 2.488883 8 C 6.879293 5.492898 4.694037 3.501633 3.217402 9 C 6.706153 5.481522 4.750227 3.853671 3.797265 10 C 7.423965 6.335064 5.447841 4.678672 4.938036 11 C 8.218229 7.091373 6.017529 5.128482 5.500246 12 C 8.357886 7.096395 5.968046 4.861526 5.108897 13 C 7.739960 6.360512 5.351893 4.089405 4.036860 14 H 8.126614 6.694960 5.700089 4.351688 4.163503 15 H 9.154459 7.906368 6.703665 5.592553 5.904052 16 H 8.921846 7.892285 6.775755 5.994090 6.490806 17 O 7.558384 6.669000 5.924227 5.427967 5.754299 18 C 8.509509 7.744964 6.915105 6.509363 7.002231 19 H 8.668257 8.045621 7.349337 7.102100 7.588511 20 H 9.480242 8.630367 7.760668 7.214408 7.615732 21 H 8.303573 7.599243 6.648593 6.313558 7.002824 22 O 6.203704 5.081672 4.678894 4.036308 3.803768 23 H 6.435255 5.481751 5.097965 4.646110 4.597694 24 H 6.277479 4.879363 4.626145 3.620576 2.636087 25 H 7.541032 6.055917 5.571230 4.300729 3.346180 26 C 6.621408 5.142686 4.585452 3.320744 2.470332 27 O 7.822127 6.332794 5.731708 4.411190 3.588726 28 C 6.282616 4.931418 4.460862 3.457319 2.849146 29 H 5.740687 4.459175 4.297468 3.529589 2.755241 30 H 5.875398 4.599168 3.922326 3.009816 2.872474 31 H 7.288039 5.977558 5.508850 4.509860 3.916313 32 C 3.813924 2.426675 2.770236 2.401048 1.391595 33 C 2.531400 1.395032 2.393146 2.771655 2.413922 34 H 2.735356 2.147869 3.379967 3.856045 3.390859 35 H 4.681953 3.406921 3.854087 3.382578 2.142796 36 H 4.675847 3.408410 2.150788 1.083092 2.143668 37 H 2.725367 2.150441 1.084898 2.139970 3.391021 38 H 1.090741 2.159431 3.431291 4.586209 4.832759 39 H 1.093172 2.159404 2.826071 4.148627 4.829417 40 H 1.093549 2.159333 2.865567 4.173742 4.823371 6 7 8 9 10 6 N 0.000000 7 C 1.475439 0.000000 8 C 2.502352 1.514097 0.000000 9 C 3.522677 2.526996 1.391624 0.000000 10 C 4.721159 3.821347 2.428484 1.405498 0.000000 11 C 5.099698 4.326267 2.812177 2.421794 1.386000 12 C 4.445178 3.810950 2.423713 2.778218 2.400482 13 C 3.166657 2.532742 1.399796 2.399439 2.773801 14 H 3.068217 2.713572 2.141074 3.375917 3.857005 15 H 5.178073 4.676417 3.403934 3.861090 3.379781 16 H 6.148548 5.407560 3.893484 3.406937 2.150253 17 O 5.761549 4.853699 3.626382 2.329870 1.374624 18 C 7.021203 6.160957 4.822839 3.643581 2.399255 19 H 7.729699 6.862353 5.631205 4.342840 3.274277 20 H 7.445306 6.465527 5.074591 4.027879 2.727088 21 H 7.105236 6.433463 5.045180 4.001424 2.709428 22 O 3.821350 2.855612 2.390923 1.367017 2.393192 23 H 4.741401 3.811653 3.175109 1.898754 2.368189 24 H 2.087412 1.088466 2.147023 2.612252 4.013112 25 H 2.063570 1.089097 2.143216 3.280626 4.472293 26 C 1.374971 2.459614 3.409702 4.641470 5.726296 27 O 2.271815 2.752420 3.600024 4.956813 5.968576 28 C 2.465737 3.835637 4.712987 5.840551 6.866248 29 H 2.746204 4.150691 5.205880 6.203144 7.329798 30 H 2.811769 4.208701 4.792626 5.824180 6.698861 31 H 3.347060 4.574576 5.449073 6.674979 7.664789 32 C 2.450980 3.300002 4.268785 4.651038 5.878595 33 C 3.726469 4.540572 5.290492 5.415938 6.504816 34 H 4.591211 5.326848 6.184876 6.254576 7.378022 35 H 2.663567 3.332595 4.569839 5.040619 6.371773 36 H 2.670093 3.425678 3.198683 3.644801 4.241382 37 H 4.594549 5.386434 5.253234 5.196335 5.640722 38 H 6.241544 7.006765 7.482718 7.298231 8.113871 39 H 6.235580 6.865822 6.978200 6.601901 7.155275 40 H 6.235279 7.192829 7.493827 7.428568 8.089775 11 12 13 14 15 11 C 0.000000 12 C 1.396706 0.000000 13 C 2.413468 1.384878 0.000000 14 H 3.397444 2.147059 1.083269 0.000000 15 H 2.147034 1.082886 2.144514 2.477727 0.000000 16 H 1.081335 2.151877 3.391100 4.288334 2.469538 17 O 2.457381 3.700642 4.142942 5.225376 4.593964 18 C 2.860506 4.254884 5.049309 6.115160 4.917099 19 H 3.922493 5.309004 6.015467 7.093472 6.001196 20 H 2.854398 4.195692 5.122025 6.144334 4.724666 21 H 2.840641 4.177273 5.097704 6.122854 4.713191 22 O 3.661395 4.145126 3.655506 4.526817 5.227988 23 H 3.748821 4.524039 4.298184 5.258230 5.587743 24 H 4.812314 4.566563 3.419394 3.755045 5.522126 25 H 4.803347 4.097695 2.769117 2.641603 4.827252 26 C 5.840723 4.907400 3.606501 3.075650 5.409033 27 O 5.922270 4.830742 3.527240 2.747375 5.198738 28 C 6.947424 6.021096 4.840846 4.287359 6.425606 29 H 7.588027 6.789312 5.576385 5.144064 7.298393 30 H 6.697518 5.813496 4.799509 4.329265 6.161222 31 H 7.620741 6.564082 5.396700 4.664837 6.834503 32 C 6.636332 6.368333 5.275767 5.421413 7.220537 33 C 7.341880 7.245665 6.303526 6.552325 8.108614 34 H 8.296629 8.240944 7.269579 7.511404 9.129974 35 H 7.158285 6.829047 5.627877 5.687167 7.687855 36 H 4.427837 4.058146 3.443470 3.701976 4.682682 37 H 6.096629 6.140531 5.744927 6.143888 6.791435 38 H 9.003329 9.151782 8.450660 8.822771 9.994477 39 H 7.990245 8.302129 7.840268 8.351721 9.113584 40 H 8.752393 8.805682 8.215130 8.519216 9.514043 16 17 18 19 20 16 H 0.000000 17 O 2.749238 0.000000 18 C 2.577093 1.420645 0.000000 19 H 3.658481 2.014777 1.087869 0.000000 20 H 2.371377 2.081611 1.093723 1.780802 0.000000 21 H 2.374025 2.081441 1.093696 1.781750 1.786680 22 O 4.540423 2.632387 4.051506 4.444806 4.587925 23 H 4.454974 2.073241 3.429292 3.647459 4.054734 24 H 5.875190 4.790524 6.181599 6.735939 6.558931 25 H 5.862813 5.566867 6.827406 7.570566 6.984763 26 C 6.851530 6.889838 8.076298 8.867346 8.408289 27 O 6.909519 7.217462 8.359474 9.212199 8.538029 28 C 7.903434 7.980256 9.124285 9.893024 9.549497 29 H 8.572613 8.332543 9.542505 10.225808 10.045300 30 H 7.579868 7.791173 8.839147 9.617299 9.316005 31 H 8.552793 8.845370 9.960160 10.776091 10.311432 32 C 7.629597 6.496873 7.804218 8.247116 8.481040 33 C 8.254065 6.913989 8.142000 8.457318 8.946871 34 H 9.212378 7.689062 8.933420 9.161804 9.753782 35 H 8.194736 7.008126 8.374925 8.809001 8.978524 36 H 5.237054 5.133515 6.088311 6.798980 6.718440 37 H 6.715743 6.030385 6.835728 7.250629 7.723408 38 H 9.746706 8.193716 9.204526 9.295980 10.173816 39 H 8.600432 7.117064 7.952945 8.016105 8.972968 40 H 9.420586 8.300553 9.184640 9.394386 10.150386 21 22 23 24 25 21 H 0.000000 22 O 4.562560 0.000000 23 H 4.035510 0.967358 0.000000 24 H 6.572443 2.384456 3.336988 0.000000 25 H 7.152836 3.686836 4.622288 1.772203 0.000000 26 C 8.095612 5.113586 6.040458 3.234676 2.483179 27 O 8.436822 5.571474 6.507003 3.635812 2.288191 28 C 9.017684 6.241088 7.125501 4.471308 3.980344 29 H 9.477410 6.374982 7.248370 4.544189 4.380769 30 H 8.608648 6.312861 7.124402 4.889254 4.538950 31 H 9.847489 7.155824 8.060732 5.276206 4.495299 32 C 7.894295 4.258948 4.993437 3.016640 4.068245 33 C 8.160196 4.872121 5.415513 4.173489 5.396199 34 H 9.012384 5.547339 6.040489 4.816683 6.111330 35 H 8.574804 4.561436 5.352577 2.905595 3.878670 36 H 5.785953 4.179031 4.756815 3.942228 4.298230 37 H 6.414630 5.240059 5.522315 5.506999 6.386734 38 H 9.091540 6.635899 6.867412 6.592567 7.944030 39 H 7.718822 6.068545 6.139135 6.553975 7.904268 40 H 8.872196 7.067992 7.329368 7.035762 8.143760 26 27 28 29 30 26 C 0.000000 27 O 1.223214 0.000000 28 C 1.517775 2.393577 0.000000 29 H 2.173834 3.147367 1.091122 0.000000 30 H 2.163555 3.081397 1.091920 1.755360 0.000000 31 H 2.118138 2.484873 1.086996 1.783293 1.778696 32 C 3.364002 4.459587 3.518419 2.978006 3.725968 33 C 4.618974 5.771087 4.510439 3.861083 4.495603 34 H 5.429456 6.542794 5.268950 4.472851 5.360287 35 H 3.421036 4.358896 3.692891 3.052048 4.182907 36 H 3.344511 4.269427 3.590809 3.965272 2.987989 37 H 5.379940 6.482066 5.195002 5.137878 4.485410 38 H 7.107919 8.300918 6.763956 6.082141 6.495485 39 H 7.214046 8.380866 7.021746 6.583618 6.559656 40 H 6.931165 8.148251 6.376476 5.849167 5.849052 31 32 33 34 35 31 H 0.000000 32 C 4.534135 0.000000 33 C 5.530883 1.390980 0.000000 34 H 6.222896 2.141966 1.084444 0.000000 35 H 4.575637 1.083861 2.151631 2.468338 0.000000 36 H 4.535155 3.380958 3.854701 4.939071 4.274152 37 H 6.190091 3.855073 3.379993 4.282127 4.938912 38 H 7.745349 4.026039 2.637426 2.385041 4.703652 39 H 8.058003 4.466780 3.272288 3.523986 5.366989 40 H 7.313193 4.439006 3.237470 3.468403 5.328307 36 37 38 39 40 36 H 0.000000 37 H 2.467729 0.000000 38 H 5.542484 3.781926 0.000000 39 H 4.891088 2.745761 1.765480 0.000000 40 H 4.933772 2.822698 1.764761 1.759922 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.568991 3.705331 0.614651 2 6 0 2.951516 2.357612 0.337676 3 6 0 2.047971 1.787709 1.238646 4 6 0 1.476826 0.544993 0.996185 5 6 0 1.803489 -0.165157 -0.158138 6 7 0 1.202615 -1.439376 -0.425676 7 6 0 -0.030884 -1.457398 -1.235044 8 6 0 -1.271088 -1.063459 -0.460965 9 6 0 -1.937506 0.125727 -0.740859 10 6 0 -3.089691 0.484453 -0.020296 11 6 0 -3.574463 -0.341348 0.981726 12 6 0 -2.908466 -1.536558 1.262275 13 6 0 -1.776509 -1.891824 0.547890 14 1 0 -1.266629 -2.824479 0.756813 15 1 0 -3.289554 -2.188515 2.038397 16 1 0 -4.460557 -0.072159 1.539991 17 8 0 -3.640584 1.681312 -0.412262 18 6 0 -4.790441 2.150299 0.277746 19 1 0 -5.042785 3.108042 -0.172263 20 1 0 -5.630145 1.459731 0.158396 21 1 0 -4.580775 2.290535 1.341957 22 8 0 -1.476625 0.956145 -1.724084 23 1 0 -2.070282 1.718801 -1.765434 24 1 0 0.110713 -0.787049 -2.080822 25 1 0 -0.136076 -2.476279 -1.605109 26 6 0 1.717777 -2.626023 0.040181 27 8 0 1.166678 -3.696896 -0.173766 28 6 0 3.011219 -2.548752 0.830546 29 1 0 3.791947 -2.021272 0.280293 30 1 0 2.863282 -2.011993 1.769851 31 1 0 3.330032 -3.566259 1.041729 32 6 0 2.694104 0.396402 -1.068079 33 6 0 3.261322 1.641800 -0.818934 34 1 0 3.956136 2.062178 -1.537636 35 1 0 2.942656 -0.146002 -1.972941 36 1 0 0.770583 0.119582 1.698564 37 1 0 1.783545 2.325498 2.143005 38 1 0 4.207600 4.026885 -0.209060 39 1 0 2.801378 4.469527 0.762295 40 1 0 4.179863 3.681536 1.521358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3919589 0.2285022 0.1653819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1659.0395187053 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.04D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.85D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001601 -0.000198 -0.000053 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965239730 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0041 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 -0.000042207 0.000043148 0.000079515 2 6 0.000025471 -0.000075470 0.000073980 3 6 -0.000240522 0.000183445 0.000099782 4 6 0.000109196 -0.000058911 -0.000267781 5 6 0.000290811 -0.000148419 0.000250192 6 7 -0.000020863 0.000098567 -0.000584586 7 6 -0.000189544 -0.000151712 0.000075306 8 6 0.000564157 0.000707164 -0.000418949 9 6 -0.000740862 -0.000005793 -0.000302856 10 6 0.000081546 -0.000380338 0.000778767 11 6 0.000289062 0.000390832 -0.000432252 12 6 -0.000575239 0.000043046 -0.000209628 13 6 0.000275818 -0.000409585 0.000636421 14 1 -0.000055307 -0.000056601 -0.000096994 15 1 -0.000021974 0.000016728 0.000015915 16 1 0.000008870 0.000022789 0.000035714 17 8 -0.000054701 -0.000077954 -0.000496509 18 6 0.000167072 0.000009198 0.000316130 19 1 -0.000026522 0.000006965 -0.000018891 20 1 -0.000048698 -0.000026490 -0.000013477 21 1 0.000018490 0.000016969 -0.000055498 22 8 0.000045399 0.000010681 0.000378074 23 1 0.000025020 -0.000101228 -0.000080983 24 1 0.000038355 0.000089586 -0.000011153 25 1 0.000060931 -0.000082274 -0.000050919 26 6 0.000347395 0.000577789 -0.000566506 27 8 -0.000123669 -0.000443916 0.000394875 28 6 0.000115848 0.000045049 0.000115695 29 1 -0.000210253 0.000084137 0.000216614 30 1 -0.000118744 -0.000132758 0.000252967 31 1 -0.000080051 -0.000205744 -0.000091909 32 6 0.000243961 0.000137983 -0.000135250 33 6 -0.000073041 -0.000016894 0.000204330 34 1 0.000007725 -0.000001268 -0.000018466 35 1 -0.000051587 -0.000053519 0.000011717 36 1 -0.000089066 -0.000006245 -0.000014978 37 1 0.000011897 -0.000023391 -0.000023441 38 1 0.000008821 0.000003371 -0.000009594 39 1 0.000025205 -0.000004865 -0.000011603 40 1 0.000001802 -0.000024071 -0.000023772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778767 RMS 0.000238362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777784 RMS 0.000162302 Search for a local minimum. Step number 20 out of a maximum of 206 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 20 DE= -3.38D-05 DEPred=-1.10D-05 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.0182D+00 1.0591D+00 Trust test= 3.07D+00 RLast= 3.53D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00032 0.00154 0.00527 0.00626 0.00890 Eigenvalues --- 0.01075 0.01503 0.01860 0.01907 0.01925 Eigenvalues --- 0.02066 0.02215 0.02431 0.02625 0.02688 Eigenvalues --- 0.02773 0.02806 0.02826 0.02834 0.02839 Eigenvalues --- 0.02843 0.02845 0.02847 0.02850 0.02863 Eigenvalues --- 0.02886 0.02901 0.02907 0.04317 0.06565 Eigenvalues --- 0.06796 0.07074 0.07124 0.07131 0.07229 Eigenvalues --- 0.10110 0.10175 0.10686 0.13523 0.15703 Eigenvalues --- 0.15815 0.15957 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16016 0.16027 0.16071 0.16143 0.16470 Eigenvalues --- 0.16604 0.22007 0.22158 0.22866 0.23043 Eigenvalues --- 0.23207 0.24049 0.24559 0.24904 0.24946 Eigenvalues --- 0.25018 0.25118 0.25243 0.26200 0.27500 Eigenvalues --- 0.28087 0.29705 0.30928 0.31295 0.31986 Eigenvalues --- 0.32006 0.32051 0.32104 0.32112 0.32188 Eigenvalues --- 0.32203 0.32224 0.32249 0.32357 0.32824 Eigenvalues --- 0.32899 0.33266 0.33321 0.33348 0.33452 Eigenvalues --- 0.33660 0.33945 0.35208 0.36317 0.42772 Eigenvalues --- 0.43290 0.43413 0.49141 0.49944 0.50274 Eigenvalues --- 0.50390 0.50651 0.50895 0.52281 0.53366 Eigenvalues --- 0.54513 0.56100 0.56255 0.56418 0.56601 Eigenvalues --- 0.56808 0.56990 0.60347 1.01980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.76177301D-05. 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 9 DidBck=T Rises=F RFO-DIIS coefs: 0.49666 1.82550 -2.00000 0.67785 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02750914 RMS(Int)= 0.00039794 Iteration 2 RMS(Cart)= 0.00049191 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84988 -0.00004 0.00001 0.00004 0.00005 2.84993 R2 2.06120 0.00001 -0.00001 0.00002 0.00001 2.06121 R3 2.06579 0.00002 -0.00003 0.00005 0.00001 2.06581 R4 2.06651 0.00003 -0.00005 0.00006 0.00000 2.06651 R5 2.64084 -0.00015 0.00018 -0.00051 -0.00032 2.64052 R6 2.63623 -0.00007 0.00037 -0.00008 0.00028 2.63651 R7 2.62484 -0.00023 0.00059 -0.00028 0.00031 2.62515 R8 2.05016 0.00003 -0.00004 0.00003 -0.00000 2.05016 R9 2.63445 -0.00008 0.00002 -0.00051 -0.00049 2.63395 R10 2.04675 -0.00003 0.00011 -0.00007 0.00003 2.04678 R11 2.70981 -0.00007 -0.00011 0.00037 0.00026 2.71007 R12 2.62973 -0.00001 0.00022 0.00006 0.00028 2.63001 R13 2.78818 -0.00000 -0.00069 0.00014 -0.00055 2.78762 R14 2.59832 0.00018 -0.00046 0.00075 0.00029 2.59861 R15 2.86123 -0.00008 -0.00018 0.00046 0.00027 2.86150 R16 2.05690 0.00009 -0.00006 0.00016 0.00009 2.05699 R17 2.05809 -0.00009 0.00005 0.00001 0.00005 2.05815 R18 2.62979 -0.00053 0.00137 -0.00054 0.00082 2.63061 R19 2.64523 0.00044 -0.00157 0.00028 -0.00129 2.64394 R20 2.65601 0.00030 -0.00106 -0.00012 -0.00118 2.65483 R21 2.58329 -0.00026 0.00039 -0.00014 0.00024 2.58353 R22 2.61916 -0.00047 0.00128 -0.00036 0.00092 2.62008 R23 2.59766 0.00008 -0.00009 0.00017 0.00008 2.59774 R24 2.63939 0.00024 -0.00090 -0.00018 -0.00108 2.63832 R25 2.04343 0.00002 -0.00005 0.00008 0.00003 2.04346 R26 2.61704 -0.00048 0.00108 -0.00007 0.00101 2.61805 R27 2.04636 0.00000 -0.00003 0.00003 -0.00000 2.04635 R28 2.04708 0.00005 0.00013 -0.00009 0.00004 2.04712 R29 2.68463 0.00019 -0.00038 0.00017 -0.00020 2.68442 R30 2.05577 -0.00001 -0.00000 0.00005 0.00005 2.05582 R31 2.06684 -0.00001 0.00005 -0.00002 0.00003 2.06687 R32 2.06679 -0.00000 0.00005 0.00001 0.00005 2.06684 R33 1.82804 -0.00000 0.00009 -0.00005 0.00004 1.82808 R34 2.31154 0.00035 -0.00014 -0.00007 -0.00021 2.31133 R35 2.86818 -0.00009 -0.00020 0.00036 0.00017 2.86835 R36 2.06192 -0.00012 -0.00013 -0.00075 -0.00088 2.06104 R37 2.06343 -0.00002 0.00044 0.00011 0.00056 2.06399 R38 2.05412 0.00011 -0.00033 0.00060 0.00027 2.05439 R39 2.62857 -0.00023 0.00018 -0.00049 -0.00031 2.62826 R40 2.04820 -0.00000 0.00003 -0.00003 0.00000 2.04820 R41 2.04930 0.00001 -0.00001 0.00002 0.00001 2.04931 A1 1.94387 0.00001 -0.00008 0.00007 -0.00001 1.94386 A2 1.94123 0.00002 -0.00009 0.00012 0.00003 1.94126 A3 1.94073 0.00001 -0.00006 0.00005 -0.00002 1.94071 A4 1.88286 -0.00001 0.00011 -0.00013 -0.00001 1.88285 A5 1.88127 -0.00001 0.00008 -0.00008 0.00000 1.88127 A6 1.87075 -0.00002 0.00006 -0.00004 0.00001 1.87077 A7 2.10687 0.00001 0.00009 0.00004 0.00013 2.10700 A8 2.11752 -0.00000 -0.00011 -0.00000 -0.00011 2.11741 A9 2.05880 -0.00000 0.00003 -0.00004 -0.00001 2.05878 A10 2.11551 0.00006 -0.00016 0.00005 -0.00011 2.11541 A11 2.08617 -0.00005 0.00028 -0.00015 0.00013 2.08630 A12 2.08149 -0.00001 -0.00012 0.00009 -0.00003 2.08146 A13 2.09895 -0.00003 -0.00005 0.00016 0.00011 2.09906 A14 2.10172 0.00006 0.00028 -0.00017 0.00011 2.10183 A15 2.08251 -0.00004 -0.00023 0.00000 -0.00023 2.08228 A16 2.10476 0.00019 -0.00019 0.00047 0.00028 2.10504 A17 2.07810 -0.00002 0.00029 -0.00026 0.00002 2.07813 A18 2.09990 -0.00017 -0.00009 -0.00022 -0.00031 2.09959 A19 2.05276 0.00007 -0.00074 -0.00018 -0.00091 2.05185 A20 2.14919 0.00069 -0.00109 0.00227 0.00118 2.15037 A21 2.08122 -0.00076 0.00183 -0.00215 -0.00032 2.08091 A22 1.98358 0.00010 -0.00163 0.00110 -0.00054 1.98304 A23 1.88596 0.00003 0.00075 -0.00033 0.00043 1.88639 A24 1.85310 -0.00008 0.00030 0.00037 0.00067 1.85377 A25 1.92152 0.00006 -0.00004 0.00000 -0.00003 1.92149 A26 1.91560 -0.00014 0.00071 -0.00099 -0.00028 1.91532 A27 1.90149 0.00003 -0.00005 -0.00017 -0.00021 1.90127 A28 2.10803 0.00042 0.00047 -0.00030 0.00017 2.10820 A29 2.10627 -0.00041 -0.00017 0.00010 -0.00006 2.10620 A30 2.06888 -0.00001 -0.00031 0.00021 -0.00010 2.06877 A31 2.10315 -0.00006 0.00013 -0.00006 0.00007 2.10321 A32 2.09706 0.00020 -0.00027 -0.00018 -0.00044 2.09662 A33 2.08297 -0.00015 0.00013 0.00024 0.00037 2.08335 A34 2.10052 0.00009 -0.00007 0.00007 -0.00000 2.10052 A35 1.98730 -0.00012 0.00044 0.00001 0.00046 1.98776 A36 2.19536 0.00003 -0.00037 -0.00009 -0.00045 2.19490 A37 2.08093 -0.00002 -0.00001 0.00003 0.00002 2.08095 A38 2.10777 0.00001 -0.00037 -0.00021 -0.00058 2.10718 A39 2.09447 0.00001 0.00039 0.00018 0.00057 2.09504 A40 2.10094 -0.00002 -0.00027 0.00009 -0.00018 2.10076 A41 2.08444 0.00003 0.00040 0.00021 0.00061 2.08505 A42 2.09777 -0.00001 -0.00013 -0.00030 -0.00043 2.09734 A43 2.11191 0.00002 0.00053 -0.00033 0.00020 2.11212 A44 2.06980 -0.00006 0.00071 -0.00005 0.00066 2.07046 A45 2.10146 0.00005 -0.00125 0.00038 -0.00087 2.10059 A46 2.06384 -0.00012 0.00062 -0.00039 0.00023 2.06407 A47 1.85195 -0.00004 0.00013 -0.00001 0.00012 1.85207 A48 1.93903 -0.00003 0.00002 0.00010 0.00012 1.93915 A49 1.93882 -0.00001 0.00011 -0.00000 0.00011 1.93893 A50 1.90990 0.00005 -0.00003 0.00010 0.00007 1.90997 A51 1.91144 -0.00001 -0.00001 -0.00032 -0.00033 1.91111 A52 1.91168 0.00004 -0.00022 0.00012 -0.00009 1.91159 A53 1.87839 -0.00003 -0.00068 0.00055 -0.00012 1.87826 A54 2.12644 -0.00005 0.00089 -0.00147 -0.00058 2.12585 A55 2.03957 0.00078 -0.00254 0.00411 0.00157 2.04114 A56 2.11717 -0.00072 0.00165 -0.00263 -0.00098 2.11619 A57 1.95171 -0.00011 0.00126 0.00401 0.00526 1.95698 A58 1.93641 -0.00005 -0.00091 -0.00443 -0.00535 1.93107 A59 1.87912 0.00023 -0.00115 0.00138 0.00018 1.87930 A60 1.86828 0.00025 -0.00077 0.00160 0.00085 1.86913 A61 1.91839 -0.00013 0.00172 0.00123 0.00291 1.92130 A62 1.91002 -0.00021 -0.00003 -0.00397 -0.00405 1.90598 A63 2.10036 0.00001 -0.00027 0.00016 -0.00011 2.10026 A64 2.08371 -0.00004 0.00044 -0.00028 0.00016 2.08387 A65 2.09911 0.00003 -0.00017 0.00012 -0.00005 2.09906 A66 2.11455 -0.00002 0.00016 -0.00008 0.00008 2.11463 A67 2.08616 -0.00001 0.00007 -0.00018 -0.00011 2.08605 A68 2.08247 0.00002 -0.00023 0.00026 0.00003 2.08250 D1 -3.08923 0.00000 -0.00022 0.00114 0.00091 -3.08832 D2 0.05283 0.00001 -0.00014 0.00084 0.00071 0.05354 D3 -0.98824 0.00000 -0.00020 0.00110 0.00090 -0.98733 D4 2.15383 0.00000 -0.00011 0.00081 0.00070 2.15453 D5 1.09532 0.00000 -0.00022 0.00116 0.00093 1.09625 D6 -2.04580 0.00000 -0.00014 0.00086 0.00072 -2.04507 D7 -3.13752 -0.00002 0.00028 -0.00073 -0.00045 -3.13798 D8 0.00794 -0.00001 0.00107 -0.00028 0.00080 0.00874 D9 0.00361 -0.00002 0.00020 -0.00045 -0.00025 0.00336 D10 -3.13412 -0.00002 0.00099 0.00001 0.00100 -3.13312 D11 3.13671 0.00000 -0.00073 -0.00005 -0.00078 3.13594 D12 -0.00515 0.00001 -0.00020 0.00034 0.00014 -0.00501 D13 -0.00442 0.00001 -0.00064 -0.00034 -0.00098 -0.00540 D14 3.13691 0.00001 -0.00011 0.00005 -0.00006 3.13685 D15 0.00575 0.00001 0.00040 0.00102 0.00142 0.00717 D16 -3.13116 -0.00002 0.00265 0.00068 0.00333 -3.12782 D17 -3.13970 0.00001 -0.00039 0.00056 0.00017 -3.13953 D18 0.00658 -0.00002 0.00186 0.00022 0.00209 0.00867 D19 -3.12483 0.00001 -0.00059 -0.00040 -0.00099 -3.12581 D20 -0.01422 0.00000 -0.00056 -0.00078 -0.00134 -0.01556 D21 0.01213 0.00005 -0.00282 -0.00006 -0.00288 0.00925 D22 3.12273 0.00004 -0.00279 -0.00045 -0.00324 3.11950 D23 1.60835 0.00012 0.01148 0.02137 0.03285 1.64120 D24 -1.52729 0.00022 0.00591 0.03276 0.03866 -1.48863 D25 -1.50187 0.00013 0.01145 0.02175 0.03321 -1.46866 D26 1.64568 0.00023 0.00588 0.03314 0.03902 1.68470 D27 0.01343 -0.00001 0.00012 0.00001 0.00013 0.01356 D28 -3.12900 -0.00003 0.00018 -0.00129 -0.00110 -3.13011 D29 3.12412 -0.00001 0.00014 -0.00036 -0.00022 3.12391 D30 -0.01831 -0.00004 0.00021 -0.00166 -0.00145 -0.01976 D31 -1.36067 -0.00016 -0.00148 0.00579 0.00431 -1.35637 D32 0.77735 -0.00000 -0.00206 0.00628 0.00422 0.78157 D33 2.81509 0.00000 -0.00160 0.00612 0.00452 2.81961 D34 1.77520 -0.00025 0.00387 -0.00512 -0.00126 1.77394 D35 -2.36996 -0.00009 0.00329 -0.00463 -0.00135 -2.37131 D36 -0.33222 -0.00009 0.00375 -0.00480 -0.00105 -0.33327 D37 3.10840 -0.00028 0.00470 -0.01158 -0.00688 3.10152 D38 -0.03807 -0.00003 0.00473 -0.00979 -0.00506 -0.04313 D39 -0.02714 -0.00018 -0.00096 -0.00002 -0.00097 -0.02812 D40 3.10958 0.00007 -0.00093 0.00177 0.00084 3.11042 D41 1.95497 0.00009 0.00086 -0.00783 -0.00698 1.94799 D42 -1.19250 0.00009 0.00076 -0.00706 -0.00630 -1.19881 D43 -0.16333 -0.00006 0.00104 -0.00817 -0.00713 -0.17046 D44 2.97239 -0.00006 0.00094 -0.00739 -0.00646 2.96593 D45 -2.25629 -0.00004 0.00067 -0.00734 -0.00667 -2.26296 D46 0.87943 -0.00004 0.00057 -0.00657 -0.00599 0.87343 D47 3.13952 0.00001 -0.00198 0.00113 -0.00085 3.13867 D48 0.00012 0.00005 -0.00185 0.00055 -0.00130 -0.00118 D49 0.00369 0.00001 -0.00188 0.00037 -0.00152 0.00217 D50 -3.13572 0.00005 -0.00175 -0.00021 -0.00197 -3.13768 D51 3.13884 0.00001 0.00121 -0.00090 0.00031 3.13914 D52 -0.00935 0.00004 0.00021 -0.00044 -0.00023 -0.00958 D53 -0.00850 0.00001 0.00112 -0.00015 0.00097 -0.00753 D54 3.12649 0.00004 0.00012 0.00032 0.00043 3.12693 D55 0.00320 -0.00003 0.00143 -0.00034 0.00109 0.00429 D56 -3.13687 -0.00005 0.00241 -0.00083 0.00158 -3.13529 D57 -3.14056 -0.00006 0.00130 0.00023 0.00153 -3.13903 D58 0.00256 -0.00008 0.00228 -0.00026 0.00202 0.00458 D59 3.13923 0.00010 -0.01119 -0.00037 -0.01156 3.12767 D60 -0.00020 0.00013 -0.01106 -0.00094 -0.01200 -0.01220 D61 -0.00536 0.00002 -0.00016 0.00009 -0.00007 -0.00543 D62 -3.14111 0.00002 -0.00135 0.00045 -0.00091 3.14117 D63 3.13452 0.00004 -0.00127 0.00064 -0.00063 3.13389 D64 -0.00123 0.00004 -0.00246 0.00100 -0.00146 -0.00269 D65 -3.11454 -0.00013 -0.00272 -0.00624 -0.00896 -3.12350 D66 0.02867 -0.00015 -0.00168 -0.00676 -0.00844 0.02023 D67 0.00059 0.00000 -0.00060 0.00012 -0.00048 0.00011 D68 -3.13198 -0.00000 -0.00111 0.00028 -0.00083 -3.13281 D69 3.13639 -0.00000 0.00058 -0.00023 0.00035 3.13673 D70 0.00382 -0.00001 0.00007 -0.00008 -0.00001 0.00381 D71 0.00644 -0.00002 0.00012 -0.00010 0.00002 0.00647 D72 -3.12843 -0.00005 0.00113 -0.00057 0.00056 -3.12787 D73 3.13895 -0.00001 0.00064 -0.00025 0.00039 3.13933 D74 0.00407 -0.00004 0.00165 -0.00072 0.00092 0.00499 D75 3.12052 0.00004 0.00280 0.00407 0.00687 3.12739 D76 -1.08831 0.00006 0.00285 0.00424 0.00709 -1.08122 D77 1.04443 0.00008 0.00267 0.00447 0.00714 1.05156 D78 -0.94074 -0.00024 0.00971 0.04907 0.05881 -0.88194 D79 1.14376 -0.00002 0.00901 0.05077 0.05975 1.20351 D80 -3.04980 -0.00016 0.00764 0.04419 0.05184 -2.99796 D81 2.19600 0.00001 0.00973 0.05085 0.06061 2.25661 D82 -2.00268 0.00023 0.00904 0.05255 0.06156 -1.94112 D83 0.08695 0.00009 0.00767 0.04597 0.05364 0.14059 D84 -0.00414 0.00001 0.00049 0.00056 0.00105 -0.00309 D85 3.13772 0.00000 -0.00003 0.00017 0.00014 3.13786 D86 3.13831 0.00003 0.00043 0.00186 0.00229 3.14060 D87 -0.00302 0.00002 -0.00010 0.00148 0.00138 -0.00164 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.100891 0.001800 NO RMS Displacement 0.027530 0.001200 NO Predicted change in Energy=-1.514254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751316 -0.601444 0.984194 2 6 0 1.027123 -0.428823 2.295744 3 6 0 1.303694 -1.266318 3.379515 4 6 0 0.639623 -1.118985 4.590749 5 6 0 -0.329450 -0.129072 4.744776 6 7 0 -1.005774 0.042065 5.997755 7 6 0 -0.455800 1.034652 6.940281 8 6 0 0.767280 0.547959 7.688702 9 6 0 2.019256 1.106912 7.447962 10 6 0 3.149432 0.653172 8.148314 11 6 0 3.032044 -0.361864 9.085476 12 6 0 1.777015 -0.922760 9.329391 13 6 0 0.662181 -0.470125 8.642630 14 1 0 -0.313607 -0.896679 8.841146 15 1 0 1.679593 -1.710100 10.066441 16 1 0 3.897901 -0.716120 9.627798 17 8 0 4.312240 1.303681 7.810058 18 6 0 5.517061 0.902537 8.446779 19 1 0 6.302715 1.527460 8.027576 20 1 0 5.463246 1.061693 9.527539 21 1 0 5.738937 -0.148822 8.242703 22 8 0 2.158556 2.106840 6.526100 23 1 0 3.090389 2.366401 6.514257 24 1 0 -0.216855 1.936629 6.379737 25 1 0 -1.254229 1.258489 7.646398 26 6 0 -2.120159 -0.679213 6.356734 27 8 0 -2.652629 -0.541676 7.449227 28 6 0 -2.666865 -1.656142 5.331729 29 1 0 -2.805501 -1.191704 4.354690 30 1 0 -1.980248 -2.494345 5.194225 31 1 0 -3.616865 -2.029706 5.705655 32 6 0 -0.606555 0.718046 3.675874 33 6 0 0.064094 0.566063 2.466948 34 1 0 -0.167298 1.233102 1.643818 35 1 0 -1.351476 1.496549 3.793261 36 1 0 0.873020 -1.767031 5.426626 37 1 0 2.053668 -2.043524 3.277084 38 1 0 1.457611 0.163481 0.264224 39 1 0 2.834310 -0.537607 1.118682 40 1 0 1.537824 -1.577729 0.540191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508117 0.000000 3 C 2.525863 1.397300 0.000000 4 C 3.809324 2.427659 1.389168 0.000000 5 C 4.323736 2.815652 2.413385 1.393827 0.000000 6 N 5.757729 4.249622 3.728363 2.456631 1.434106 7 C 6.559202 5.090436 4.590135 3.370223 2.488063 8 C 6.873128 5.486858 4.706213 3.520271 3.213703 9 C 6.691081 5.467006 4.764086 3.875780 3.788310 10 C 7.406309 6.318820 5.461926 4.700633 4.929361 11 C 8.205391 7.079877 6.030193 5.147764 5.495044 12 C 8.351420 7.090733 5.978552 4.877180 5.107428 13 C 7.736608 6.357504 5.361516 4.103568 4.036449 14 H 8.129131 6.697666 5.708040 4.361645 4.167700 15 H 9.149944 7.902602 6.712170 5.604833 5.903899 16 H 8.906900 7.879271 6.787759 6.012531 6.485293 17 O 7.535267 6.648400 5.940198 5.451731 5.744042 18 C 8.493113 7.730931 6.937835 6.537960 6.996480 19 H 8.651976 8.031987 7.375627 7.133446 7.583303 20 H 9.462198 8.613924 7.779441 7.238410 7.605792 21 H 8.294091 7.592490 6.676134 6.346730 7.004370 22 O 6.181697 5.060202 4.691480 4.056931 3.789801 23 H 6.417384 5.464997 5.120111 4.674832 4.588436 24 H 6.279124 4.880762 4.644596 3.642912 2.636834 25 H 7.541724 6.056491 5.578881 4.309994 3.346633 26 C 6.622579 5.143901 4.575074 3.305829 2.471377 27 O 7.822720 6.333379 5.721902 4.398080 3.589075 28 C 6.287589 4.936503 4.441671 3.430809 2.853062 29 H 5.698529 4.417041 4.223982 3.453968 2.722532 30 H 5.935655 4.659597 3.947848 3.019855 2.919187 31 H 7.290370 5.979711 5.495962 4.493342 3.916988 32 C 3.813889 2.426719 2.770303 2.400966 1.391742 33 C 2.531471 1.395182 2.393117 2.771490 2.413834 34 H 2.735277 2.147939 3.379876 3.855884 3.390834 35 H 4.681853 3.406955 3.854160 3.382526 2.143026 36 H 4.676024 3.408367 2.151013 1.083110 2.143306 37 H 2.725501 2.150368 1.084897 2.140096 3.390943 38 H 1.090747 2.159449 3.431188 4.586136 4.832652 39 H 1.093178 2.159453 2.825804 4.148482 4.829579 40 H 1.093550 2.159345 2.865930 4.174235 4.823262 6 7 8 9 10 6 N 0.000000 7 C 1.475146 0.000000 8 C 2.501790 1.514242 0.000000 9 C 3.519632 2.527620 1.392059 0.000000 10 C 4.718485 3.821331 2.428366 1.404874 0.000000 11 C 5.099133 4.326335 2.812101 2.421672 1.386488 12 C 4.446864 3.811137 2.423724 2.778133 2.400424 13 C 3.168561 2.532238 1.399114 2.399152 2.773547 14 H 3.073306 2.713586 2.140893 3.376031 3.856773 15 H 5.180298 4.676157 3.403644 3.861005 3.380043 16 H 6.148015 5.407648 3.893428 3.406528 2.150357 17 O 5.758246 4.854183 3.626649 2.329723 1.374664 18 C 7.020364 6.161336 4.822948 3.643357 2.399361 19 H 7.729204 6.863133 5.631634 4.342907 3.274470 20 H 7.439573 6.459856 5.069255 4.023401 2.724497 21 H 7.111073 6.439851 5.050722 4.005560 2.712497 22 O 3.815158 2.855869 2.391109 1.367146 2.393024 23 H 4.737918 3.811890 3.175356 1.898801 2.368287 24 H 2.087505 1.088515 2.147164 2.613374 4.013354 25 H 2.063841 1.089126 2.143162 3.282995 4.473317 26 C 1.375123 2.459259 3.408430 4.638511 5.723077 27 O 2.271487 2.751344 3.597281 4.954225 5.964922 28 C 2.467128 3.836225 4.712402 5.837177 6.862608 29 H 2.731458 4.142830 5.187179 6.174969 7.297697 30 H 2.833485 4.222141 4.798640 5.834759 6.704262 31 H 3.345946 4.572409 5.458714 6.681307 7.677708 32 C 2.451011 3.283187 4.244895 4.612455 5.840750 33 C 3.726365 4.527756 5.268920 5.378260 6.465665 34 H 4.591120 5.308025 6.154956 6.203631 7.324308 35 H 2.663612 3.304439 4.534689 4.987032 6.319489 36 H 2.669997 3.450557 3.238418 3.695836 4.294999 37 H 4.594770 5.402925 5.275694 5.227107 5.674658 38 H 6.241505 6.999272 7.466409 7.267159 8.078424 39 H 6.235994 6.869340 6.972534 6.590034 7.136735 40 H 6.235273 7.194458 7.497567 7.426734 8.090596 11 12 13 14 15 11 C 0.000000 12 C 1.396136 0.000000 13 C 2.413313 1.385414 0.000000 14 H 3.396925 2.147036 1.083291 0.000000 15 H 2.146894 1.082884 2.144738 2.477065 0.000000 16 H 1.081351 2.151722 3.391306 4.288149 2.470080 17 O 2.457567 3.700376 4.142765 5.225245 4.594015 18 C 2.860412 4.254252 5.049002 6.114687 4.916842 19 H 3.922498 5.308509 6.015336 7.093241 6.001002 20 H 2.851785 4.191136 5.116616 6.138273 4.721153 21 H 2.843049 4.180514 5.102610 6.127864 4.716130 22 O 3.661678 4.145176 3.655077 4.526826 5.228044 23 H 3.749400 4.524214 4.297912 5.258260 5.588042 24 H 4.812424 4.566407 3.418458 3.754401 5.521497 25 H 4.802981 4.096187 2.766444 2.637602 4.824567 26 C 5.838830 4.907542 3.607001 3.079485 5.409508 27 O 5.918204 4.827212 3.523818 2.744902 5.194533 28 C 6.945742 6.022226 4.842649 4.293089 6.427449 29 H 7.559491 6.769005 5.561648 5.140512 7.280721 30 H 6.694205 5.804007 4.792849 4.316280 6.143938 31 H 7.642831 6.591716 5.419257 4.693247 6.868120 32 C 6.608282 6.351054 5.262139 5.419704 7.208447 33 C 7.312639 7.227988 6.290505 6.550777 8.095866 34 H 8.255785 8.215602 7.250682 7.507257 9.111203 35 H 7.118741 6.803619 5.607049 5.682064 7.669600 36 H 4.474714 4.094090 3.474062 3.718138 4.709743 37 H 6.125571 6.161417 5.762023 6.154513 6.807824 38 H 8.976041 9.135600 8.439897 8.821834 9.982136 39 H 7.971185 8.287457 7.831507 8.347141 9.097829 40 H 8.759733 8.816815 8.224541 8.532145 9.528224 16 17 18 19 20 16 H 0.000000 17 O 2.748718 0.000000 18 C 2.576147 1.420536 0.000000 19 H 3.657525 2.014791 1.087893 0.000000 20 H 2.370859 2.081613 1.093741 1.780881 0.000000 21 H 2.372705 2.081444 1.093724 1.781585 1.786661 22 O 4.540369 2.632863 4.052025 4.445691 4.584969 23 H 4.455126 2.073981 3.430201 3.648698 4.051245 24 H 5.875218 4.791570 6.182216 6.737031 6.552688 25 H 5.862549 5.569058 6.827715 7.571331 6.978675 26 C 6.849692 6.886202 8.074488 8.865999 8.401952 27 O 6.905508 7.214218 8.356117 9.209452 8.529806 28 C 7.901645 7.975623 9.122884 9.892233 9.544116 29 H 8.542099 8.296310 9.507686 10.190366 10.010412 30 H 7.574384 7.801474 8.850286 9.633809 9.318188 31 H 8.577903 8.854981 9.976994 10.790867 10.325307 32 C 7.600812 6.452053 7.764937 8.205514 8.438161 33 C 8.223129 6.865832 8.099781 8.412209 8.902159 34 H 9.168928 7.621926 8.871386 9.093959 9.689452 35 H 8.154366 6.946188 8.317745 8.747401 8.916921 36 H 5.282439 5.190207 6.149393 6.862958 6.774167 37 H 6.744980 6.070649 6.884774 7.305716 7.767611 38 H 9.716235 8.147918 9.164036 9.252303 10.132172 39 H 8.577187 7.095712 7.935501 8.001697 8.954214 40 H 9.428517 8.297643 9.192399 9.402517 10.156176 21 22 23 24 25 21 H 0.000000 22 O 4.566603 0.000000 23 H 4.040876 0.967381 0.000000 24 H 6.579605 2.385994 3.337763 0.000000 25 H 7.158246 3.690781 4.624383 1.772131 0.000000 26 C 8.099604 5.108638 6.037416 3.235077 2.483497 27 O 8.438146 5.569048 6.504870 3.635766 2.288010 28 C 9.022377 6.234680 7.122162 4.473128 3.980993 29 H 9.445193 6.343286 7.217019 4.537441 4.386938 30 H 8.624414 6.330442 7.147076 4.914115 4.541368 31 H 9.874480 7.151198 8.060202 5.267472 4.490073 32 C 7.865917 4.206943 4.943772 2.991268 4.059140 33 C 8.128607 4.820527 5.364736 4.155395 5.389261 34 H 8.963181 5.478111 5.968088 4.788146 6.100248 35 H 8.531045 4.490121 5.281157 2.858477 3.861708 36 H 5.850302 4.227094 4.815073 3.976599 4.313508 37 H 6.467493 5.271871 5.567900 5.533836 6.398154 38 H 9.059990 6.593866 6.825081 6.583874 7.940379 39 H 7.703226 6.057220 6.132787 6.565832 7.909057 40 H 8.889309 7.056378 7.325032 7.037749 8.144807 26 27 28 29 30 26 C 0.000000 27 O 1.223103 0.000000 28 C 1.517864 2.392914 0.000000 29 H 2.177274 3.165765 1.090656 0.000000 30 H 2.160025 3.057786 1.092215 1.755772 0.000000 31 H 2.118458 2.486771 1.087139 1.784844 1.776504 32 C 3.380879 4.473423 3.552957 2.990535 3.809446 33 C 4.631643 5.781936 4.539087 3.858483 4.580772 34 H 5.448137 6.559686 5.310015 4.493175 5.457659 35 H 3.449088 4.383314 3.746544 3.107426 4.276130 36 H 3.317766 4.245305 3.542892 3.874477 2.953665 37 H 5.363434 6.466186 5.162854 5.049590 4.489003 38 H 7.115424 8.307562 6.782473 6.061565 6.571744 39 H 7.211380 8.377489 7.018818 6.535064 6.604456 40 H 6.929672 8.146661 6.375296 5.793435 5.905679 31 32 33 34 35 31 H 0.000000 32 C 4.553254 0.000000 33 C 5.547676 1.390817 0.000000 34 H 6.248516 2.141841 1.084447 0.000000 35 H 4.606920 1.083861 2.151453 2.468155 0.000000 36 H 4.506210 3.380810 3.854528 4.938896 4.274016 37 H 6.168719 3.855137 3.380040 4.282117 4.938984 38 H 7.756904 4.025876 2.637414 2.384889 4.703418 39 H 8.055082 4.467152 3.272614 3.524320 5.367678 40 H 7.311438 4.438632 3.237301 3.467882 5.327449 36 37 38 39 40 36 H 0.000000 37 H 2.467976 0.000000 38 H 5.542474 3.781995 0.000000 39 H 4.890452 2.745157 1.765481 0.000000 40 H 4.935083 2.823765 1.764768 1.759938 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.556274 3.708100 0.619575 2 6 0 2.942043 2.359439 0.339839 3 6 0 2.072079 1.766812 1.258753 4 6 0 1.504015 0.523102 1.013241 5 6 0 1.801513 -0.165590 -0.161473 6 7 0 1.204291 -1.441196 -0.431312 7 6 0 -0.029808 -1.459883 -1.239215 8 6 0 -1.268883 -1.065253 -0.463402 9 6 0 -1.931228 0.128084 -0.737397 10 6 0 -3.082349 0.486641 -0.016266 11 6 0 -3.570328 -0.342659 0.981977 12 6 0 -2.908286 -1.540612 1.257305 13 6 0 -1.776829 -1.896093 0.541197 14 1 0 -1.270616 -2.831612 0.746308 15 1 0 -3.290841 -2.195080 2.030585 16 1 0 -4.455602 -0.072566 1.541136 17 8 0 -3.630361 1.686540 -0.403079 18 6 0 -4.785826 2.149978 0.281063 19 1 0 -5.038840 3.107942 -0.168159 20 1 0 -5.622471 1.456804 0.155344 21 1 0 -4.583040 2.288733 1.346829 22 8 0 -1.465843 0.962305 -1.715446 23 1 0 -2.062787 1.722202 -1.760589 24 1 0 0.110425 -0.790178 -2.085793 25 1 0 -0.136085 -2.478943 -1.608561 26 6 0 1.718891 -2.627676 0.036037 27 8 0 1.165601 -3.697854 -0.175082 28 6 0 3.012646 -2.552532 0.826266 29 1 0 3.779231 -1.977402 0.305593 30 1 0 2.847088 -2.067484 1.790763 31 1 0 3.357648 -3.570029 0.992231 32 6 0 2.658586 0.418782 -1.089311 33 6 0 3.221667 1.665381 -0.837712 34 1 0 3.890054 2.103828 -1.570549 35 1 0 2.885092 -0.107327 -2.009452 36 1 0 0.821277 0.081085 1.728513 37 1 0 1.830649 2.287629 2.179330 38 1 0 4.165332 4.049101 -0.218576 39 1 0 2.787147 4.462629 0.804421 40 1 0 4.196072 3.674997 1.505810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3907893 0.2292922 0.1657830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1659.3791975721 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.02D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 5.92D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001527 -0.000754 -0.000287 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965255677 A.U. after 13 cycles NFock= 13 Conv=0.82D-09 -V/T= 2.0041 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 -0.000037505 0.000041013 0.000092453 2 6 -0.000002352 -0.000018813 0.000028267 3 6 -0.000254125 0.000153975 0.000210361 4 6 0.000244976 -0.000032157 -0.000288890 5 6 0.000089637 -0.000153598 0.000312119 6 7 -0.000028521 0.000094046 -0.000865362 7 6 -0.000122844 -0.000039051 0.000282513 8 6 0.000731532 0.000951728 -0.000727851 9 6 -0.001153726 0.000042584 -0.000515966 10 6 0.000311959 -0.000630279 0.001132579 11 6 0.000559751 0.000652557 -0.000643702 12 6 -0.000996357 0.000033296 -0.000345162 13 6 0.000420932 -0.000794504 0.001111484 14 1 -0.000072427 -0.000016777 -0.000159297 15 1 0.000006995 0.000032217 0.000033470 16 1 -0.000027177 0.000012142 0.000064649 17 8 -0.000101550 -0.000007255 -0.000530718 18 6 0.000216904 -0.000038413 0.000320322 19 1 -0.000046913 0.000003832 -0.000027546 20 1 -0.000050817 -0.000014143 -0.000023650 21 1 0.000004889 0.000019134 -0.000048059 22 8 0.000065397 0.000098139 0.000549732 23 1 0.000022787 -0.000180403 -0.000168775 24 1 0.000055196 0.000043379 -0.000011678 25 1 0.000080647 -0.000113754 -0.000102685 26 6 0.000422989 0.000562003 -0.000643341 27 8 -0.000254124 -0.000426166 0.000560590 28 6 0.000355402 -0.000094625 0.000237844 29 1 -0.000248724 0.000177829 0.000128529 30 1 -0.000145581 -0.000111020 0.000178490 31 1 -0.000063883 -0.000085566 -0.000102985 32 6 0.000144583 0.000052441 -0.000103714 33 6 -0.000043338 -0.000055196 0.000177416 34 1 0.000001925 -0.000004929 -0.000013187 35 1 -0.000034506 -0.000048368 0.000017096 36 1 -0.000097691 -0.000055962 -0.000043724 37 1 0.000012758 -0.000020653 -0.000024379 38 1 0.000009884 0.000000603 -0.000007441 39 1 0.000020732 -0.000007279 -0.000012356 40 1 0.000002283 -0.000022010 -0.000027445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153726 RMS 0.000338936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785354 RMS 0.000177233 Search for a local minimum. Step number 21 out of a maximum of 206 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 DE= -1.59D-05 DEPred=-1.51D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.0182D+00 4.8759D-01 Trust test= 1.05D+00 RLast= 1.63D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 1 ITU= 0 Eigenvalues --- 0.00028 0.00165 0.00501 0.00626 0.00871 Eigenvalues --- 0.01084 0.01506 0.01855 0.01908 0.01928 Eigenvalues --- 0.02066 0.02290 0.02435 0.02627 0.02688 Eigenvalues --- 0.02785 0.02805 0.02827 0.02834 0.02839 Eigenvalues --- 0.02845 0.02846 0.02847 0.02851 0.02863 Eigenvalues --- 0.02888 0.02904 0.02918 0.04305 0.06560 Eigenvalues --- 0.06783 0.07074 0.07130 0.07199 0.07261 Eigenvalues --- 0.10109 0.10169 0.10683 0.13517 0.15720 Eigenvalues --- 0.15814 0.15985 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16015 0.16061 0.16072 0.16174 0.16499 Eigenvalues --- 0.16578 0.22009 0.22157 0.22898 0.23136 Eigenvalues --- 0.23211 0.24079 0.24587 0.24944 0.24985 Eigenvalues --- 0.25055 0.25207 0.25244 0.26199 0.27527 Eigenvalues --- 0.28028 0.29753 0.31146 0.31295 0.31986 Eigenvalues --- 0.32007 0.32049 0.32102 0.32122 0.32187 Eigenvalues --- 0.32203 0.32224 0.32252 0.32446 0.32828 Eigenvalues --- 0.32886 0.33266 0.33321 0.33348 0.33462 Eigenvalues --- 0.33666 0.34022 0.35204 0.35931 0.42551 Eigenvalues --- 0.43258 0.43363 0.49147 0.49965 0.50272 Eigenvalues --- 0.50390 0.50697 0.50882 0.52315 0.53367 Eigenvalues --- 0.55028 0.56074 0.56285 0.56493 0.56597 Eigenvalues --- 0.56793 0.57204 0.61499 1.02280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.57842336D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.97976 -1.65782 -0.98057 -0.37319 1.03182 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03021185 RMS(Int)= 0.00022625 Iteration 2 RMS(Cart)= 0.00036933 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84993 -0.00004 -0.00021 0.00006 -0.00015 2.84978 R2 2.06121 0.00000 0.00001 0.00005 0.00006 2.06127 R3 2.06581 0.00002 0.00017 -0.00005 0.00012 2.06592 R4 2.06651 0.00003 0.00019 -0.00002 0.00018 2.06669 R5 2.64052 -0.00011 -0.00100 0.00046 -0.00054 2.63997 R6 2.63651 -0.00009 -0.00011 0.00018 0.00007 2.63659 R7 2.62515 -0.00031 -0.00117 0.00041 -0.00076 2.62439 R8 2.05016 0.00003 0.00017 -0.00001 0.00016 2.05031 R9 2.63395 0.00000 -0.00056 0.00032 -0.00024 2.63371 R10 2.04678 -0.00002 0.00001 0.00004 0.00005 2.04683 R11 2.71007 -0.00023 -0.00062 -0.00052 -0.00114 2.70893 R12 2.63001 -0.00006 0.00016 -0.00002 0.00014 2.63016 R13 2.78762 0.00013 -0.00040 0.00085 0.00045 2.78807 R14 2.59861 0.00003 -0.00012 -0.00030 -0.00043 2.59818 R15 2.86150 -0.00013 0.00043 -0.00054 -0.00011 2.86139 R16 2.05699 0.00005 0.00075 -0.00059 0.00015 2.05715 R17 2.05815 -0.00015 -0.00047 0.00003 -0.00044 2.05771 R18 2.63061 -0.00072 -0.00242 0.00048 -0.00194 2.62867 R19 2.64394 0.00079 0.00113 0.00082 0.00195 2.64589 R20 2.65483 0.00056 0.00072 0.00056 0.00128 2.65611 R21 2.58353 -0.00031 -0.00103 0.00042 -0.00061 2.58292 R22 2.62008 -0.00068 -0.00157 0.00003 -0.00154 2.61854 R23 2.59774 0.00008 0.00058 0.00015 0.00073 2.59847 R24 2.63832 0.00051 0.00042 0.00064 0.00106 2.63938 R25 2.04346 0.00001 0.00022 -0.00021 0.00001 2.04346 R26 2.61805 -0.00071 -0.00087 -0.00052 -0.00139 2.61666 R27 2.04635 -0.00000 -0.00005 0.00011 0.00006 2.04641 R28 2.04712 0.00004 -0.00003 0.00002 -0.00001 2.04711 R29 2.68442 0.00021 0.00078 0.00003 0.00080 2.68523 R30 2.05582 -0.00002 -0.00012 0.00010 -0.00002 2.05580 R31 2.06687 -0.00002 -0.00011 -0.00001 -0.00012 2.06675 R32 2.06684 -0.00001 0.00000 0.00001 0.00001 2.06685 R33 1.82808 -0.00002 -0.00016 0.00012 -0.00004 1.82805 R34 2.31133 0.00056 0.00077 0.00008 0.00085 2.31219 R35 2.86835 -0.00019 -0.00061 -0.00026 -0.00086 2.86749 R36 2.06104 -0.00001 -0.00008 -0.00010 -0.00018 2.06086 R37 2.06399 -0.00003 0.00002 -0.00006 -0.00004 2.06395 R38 2.05439 0.00005 0.00037 0.00020 0.00057 2.05497 R39 2.62826 -0.00020 -0.00123 0.00040 -0.00082 2.62744 R40 2.04820 -0.00001 -0.00014 0.00005 -0.00010 2.04810 R41 2.04931 0.00001 0.00006 -0.00001 0.00005 2.04936 A1 1.94386 0.00001 0.00018 -0.00008 0.00010 1.94396 A2 1.94126 0.00002 0.00043 -0.00019 0.00024 1.94150 A3 1.94071 0.00002 0.00024 -0.00000 0.00024 1.94095 A4 1.88285 -0.00001 -0.00029 0.00010 -0.00019 1.88266 A5 1.88127 -0.00001 -0.00020 0.00002 -0.00018 1.88110 A6 1.87077 -0.00002 -0.00041 0.00016 -0.00025 1.87052 A7 2.10700 -0.00000 0.00008 0.00003 0.00011 2.10711 A8 2.11741 0.00001 -0.00021 0.00017 -0.00004 2.11736 A9 2.05878 -0.00000 0.00013 -0.00020 -0.00007 2.05871 A10 2.11541 0.00005 0.00044 -0.00015 0.00030 2.11570 A11 2.08630 -0.00005 -0.00049 0.00016 -0.00033 2.08597 A12 2.08146 -0.00001 0.00004 -0.00001 0.00003 2.08149 A13 2.09906 -0.00003 -0.00048 0.00020 -0.00027 2.09879 A14 2.10183 0.00003 0.00165 -0.00107 0.00059 2.10242 A15 2.08228 -0.00000 -0.00120 0.00087 -0.00031 2.08197 A16 2.10504 0.00019 0.00126 -0.00038 0.00088 2.10591 A17 2.07813 -0.00001 0.00027 -0.00006 0.00021 2.07834 A18 2.09959 -0.00018 -0.00157 0.00048 -0.00108 2.09851 A19 2.05185 0.00028 -0.00115 0.00148 0.00023 2.05208 A20 2.15037 0.00041 0.00509 -0.00168 0.00330 2.15368 A21 2.08091 -0.00069 -0.00403 0.00015 -0.00398 2.07693 A22 1.98304 0.00010 0.00201 -0.00064 0.00137 1.98441 A23 1.88639 0.00002 0.00061 -0.00098 -0.00037 1.88601 A24 1.85377 -0.00010 0.00089 -0.00051 0.00038 1.85416 A25 1.92149 0.00005 0.00043 -0.00030 0.00013 1.92162 A26 1.91532 -0.00012 -0.00326 0.00154 -0.00172 1.91359 A27 1.90127 0.00004 -0.00072 0.00093 0.00021 1.90148 A28 2.10820 0.00036 0.00261 -0.00108 0.00153 2.10972 A29 2.10620 -0.00037 -0.00267 0.00090 -0.00177 2.10444 A30 2.06877 0.00001 0.00006 0.00017 0.00024 2.06901 A31 2.10321 -0.00007 -0.00045 0.00014 -0.00031 2.10290 A32 2.09662 0.00024 0.00019 0.00079 0.00098 2.09760 A33 2.08335 -0.00018 0.00026 -0.00093 -0.00067 2.08268 A34 2.10052 0.00008 0.00100 -0.00057 0.00043 2.10095 A35 1.98776 -0.00019 -0.00069 -0.00052 -0.00121 1.98655 A36 2.19490 0.00011 -0.00031 0.00109 0.00078 2.19569 A37 2.08095 -0.00001 -0.00061 0.00043 -0.00018 2.08077 A38 2.10718 0.00004 -0.00078 0.00085 0.00007 2.10725 A39 2.09504 -0.00004 0.00139 -0.00128 0.00011 2.09515 A40 2.10076 0.00001 -0.00010 0.00022 0.00013 2.10089 A41 2.08505 -0.00002 0.00115 -0.00092 0.00023 2.08529 A42 2.09734 0.00001 -0.00105 0.00069 -0.00036 2.09698 A43 2.11212 -0.00004 0.00010 -0.00040 -0.00029 2.11183 A44 2.07046 -0.00011 0.00005 -0.00091 -0.00086 2.06960 A45 2.10059 0.00015 -0.00014 0.00130 0.00117 2.10175 A46 2.06407 -0.00014 -0.00141 0.00107 -0.00034 2.06373 A47 1.85207 -0.00007 -0.00085 0.00035 -0.00051 1.85156 A48 1.93915 -0.00004 -0.00055 0.00004 -0.00051 1.93865 A49 1.93893 -0.00001 -0.00009 -0.00000 -0.00009 1.93884 A50 1.90997 0.00006 0.00125 -0.00030 0.00095 1.91092 A51 1.91111 0.00001 -0.00049 0.00008 -0.00041 1.91070 A52 1.91159 0.00005 0.00070 -0.00015 0.00054 1.91213 A53 1.87826 -0.00002 -0.00035 0.00070 0.00034 1.87861 A54 2.12585 0.00016 0.00025 -0.00004 0.00022 2.12607 A55 2.04114 0.00044 0.00320 0.00107 0.00427 2.04541 A56 2.11619 -0.00060 -0.00347 -0.00103 -0.00449 2.11170 A57 1.95698 -0.00018 -0.00011 0.00120 0.00113 1.95811 A58 1.93107 0.00008 -0.00148 0.00084 -0.00059 1.93048 A59 1.87930 0.00014 0.00206 -0.00203 0.00027 1.87958 A60 1.86913 0.00024 0.00381 0.00180 0.00548 1.87461 A61 1.92130 -0.00013 -0.00114 -0.00087 -0.00178 1.91952 A62 1.90598 -0.00016 -0.00404 -0.00098 -0.00478 1.90120 A63 2.10026 -0.00000 -0.00010 -0.00011 -0.00020 2.10005 A64 2.08387 -0.00003 -0.00070 0.00038 -0.00032 2.08355 A65 2.09906 0.00004 0.00079 -0.00028 0.00052 2.09958 A66 2.11463 -0.00001 -0.00027 0.00031 0.00004 2.11467 A67 2.08605 -0.00001 -0.00044 0.00013 -0.00031 2.08574 A68 2.08250 0.00002 0.00070 -0.00044 0.00027 2.08277 D1 -3.08832 0.00000 0.00141 0.00053 0.00194 -3.08638 D2 0.05354 0.00001 0.00167 0.00064 0.00231 0.05585 D3 -0.98733 0.00000 0.00145 0.00048 0.00193 -0.98540 D4 2.15453 0.00001 0.00171 0.00059 0.00230 2.15683 D5 1.09625 0.00000 0.00138 0.00056 0.00194 1.09819 D6 -2.04507 0.00001 0.00164 0.00066 0.00230 -2.04277 D7 -3.13798 -0.00002 -0.00142 -0.00001 -0.00144 -3.13941 D8 0.00874 -0.00002 -0.00081 0.00006 -0.00075 0.00799 D9 0.00336 -0.00002 -0.00167 -0.00012 -0.00179 0.00157 D10 -3.13312 -0.00003 -0.00106 -0.00004 -0.00110 -3.13422 D11 3.13594 0.00001 -0.00009 0.00006 -0.00003 3.13590 D12 -0.00501 0.00001 0.00084 0.00003 0.00087 -0.00414 D13 -0.00540 0.00001 0.00016 0.00017 0.00033 -0.00507 D14 3.13685 0.00002 0.00109 0.00013 0.00123 3.13807 D15 0.00717 0.00001 0.00142 0.00022 0.00164 0.00880 D16 -3.12782 -0.00004 0.00120 -0.00119 0.00002 -3.12780 D17 -3.13953 0.00001 0.00081 0.00014 0.00095 -3.13858 D18 0.00867 -0.00004 0.00059 -0.00127 -0.00067 0.00800 D19 -3.12581 0.00001 0.00156 -0.00184 -0.00028 -3.12609 D20 -0.01556 0.00001 0.00038 -0.00036 0.00002 -0.01554 D21 0.00925 0.00006 0.00177 -0.00046 0.00132 0.01057 D22 3.11950 0.00006 0.00060 0.00102 0.00162 3.12112 D23 1.64120 0.00005 0.02830 0.00036 0.02861 1.66981 D24 -1.48863 0.00017 0.04644 0.00487 0.05135 -1.43727 D25 -1.46866 0.00004 0.02945 -0.00113 0.02828 -1.44038 D26 1.68470 0.00016 0.04759 0.00338 0.05102 1.73572 D27 0.01356 -0.00002 -0.00188 0.00041 -0.00147 0.01209 D28 -3.13011 -0.00003 -0.00423 0.00074 -0.00349 -3.13359 D29 3.12391 -0.00001 -0.00300 0.00187 -0.00113 3.12278 D30 -0.01976 -0.00002 -0.00535 0.00220 -0.00314 -0.02291 D31 -1.35637 -0.00015 -0.00846 -0.00076 -0.00925 -1.36561 D32 0.78157 -0.00001 -0.00612 -0.00228 -0.00844 0.77313 D33 2.81961 0.00000 -0.00620 -0.00195 -0.00819 2.81142 D34 1.77394 -0.00026 -0.02584 -0.00510 -0.03090 1.74304 D35 -2.37131 -0.00011 -0.02351 -0.00662 -0.03009 -2.40140 D36 -0.33327 -0.00010 -0.02359 -0.00629 -0.02984 -0.36311 D37 3.10152 -0.00029 -0.02333 -0.00112 -0.02447 3.07706 D38 -0.04313 -0.00008 -0.02225 -0.00213 -0.02438 -0.06751 D39 -0.02812 -0.00017 -0.00490 0.00345 -0.00145 -0.02957 D40 3.11042 0.00003 -0.00382 0.00245 -0.00137 3.10905 D41 1.94799 0.00009 -0.01821 0.00133 -0.01688 1.93110 D42 -1.19881 0.00009 -0.01750 0.00010 -0.01741 -1.21621 D43 -0.17046 -0.00004 -0.02072 0.00327 -0.01745 -0.18791 D44 2.96593 -0.00004 -0.02001 0.00204 -0.01797 2.94796 D45 -2.26296 -0.00005 -0.01805 0.00134 -0.01671 -2.27966 D46 0.87343 -0.00006 -0.01734 0.00011 -0.01723 0.85620 D47 3.13867 0.00002 0.00045 0.00000 0.00046 3.13913 D48 -0.00118 0.00006 0.00287 -0.00009 0.00279 0.00160 D49 0.00217 0.00003 -0.00023 0.00121 0.00098 0.00315 D50 -3.13768 0.00007 0.00219 0.00111 0.00331 -3.13438 D51 3.13914 0.00000 0.00087 0.00004 0.00091 3.14005 D52 -0.00958 0.00004 0.00387 -0.00058 0.00330 -0.00628 D53 -0.00753 -0.00000 0.00157 -0.00117 0.00040 -0.00713 D54 3.12693 0.00004 0.00457 -0.00179 0.00279 3.12972 D55 0.00429 -0.00004 -0.00148 -0.00028 -0.00176 0.00254 D56 -3.13529 -0.00006 -0.00275 -0.00115 -0.00390 -3.13918 D57 -3.13903 -0.00008 -0.00388 -0.00018 -0.00406 3.14010 D58 0.00458 -0.00011 -0.00515 -0.00106 -0.00620 -0.00163 D59 3.12767 0.00019 0.00198 0.00622 0.00821 3.13588 D60 -0.01220 0.00024 0.00438 0.00613 0.01051 -0.00169 D61 -0.00543 0.00002 0.00184 -0.00072 0.00112 -0.00431 D62 3.14117 0.00003 0.00154 -0.00017 0.00137 -3.14064 D63 3.13389 0.00005 0.00328 0.00026 0.00354 3.13743 D64 -0.00269 0.00006 0.00297 0.00082 0.00379 0.00110 D65 -3.12350 -0.00010 -0.02277 0.00032 -0.02245 3.13723 D66 0.02023 -0.00013 -0.02412 -0.00061 -0.02473 -0.00450 D67 0.00011 0.00001 -0.00051 0.00076 0.00025 0.00037 D68 -3.13281 0.00001 -0.00094 0.00096 0.00002 -3.13279 D69 3.13673 -0.00001 -0.00021 0.00022 0.00000 3.13674 D70 0.00381 -0.00000 -0.00064 0.00041 -0.00023 0.00358 D71 0.00647 -0.00002 -0.00122 0.00019 -0.00103 0.00544 D72 -3.12787 -0.00006 -0.00429 0.00083 -0.00345 -3.13132 D73 3.13933 -0.00002 -0.00078 -0.00001 -0.00079 3.13854 D74 0.00499 -0.00006 -0.00385 0.00063 -0.00321 0.00178 D75 3.12739 0.00003 0.01388 0.00063 0.01452 -3.14128 D76 -1.08122 0.00004 0.01458 0.00050 0.01508 -1.06614 D77 1.05156 0.00006 0.01503 0.00033 0.01536 1.06693 D78 -0.88194 -0.00025 0.03411 -0.00154 0.03243 -0.84951 D79 1.20351 -0.00002 0.03748 0.00210 0.03974 1.24325 D80 -2.99796 -0.00007 0.03362 0.00015 0.03377 -2.96420 D81 2.25661 -0.00005 0.03522 -0.00255 0.03253 2.28914 D82 -1.94112 0.00019 0.03858 0.00110 0.03983 -1.90129 D83 0.14059 0.00013 0.03473 -0.00085 0.03386 0.17445 D84 -0.00309 0.00001 0.00162 -0.00032 0.00130 -0.00178 D85 3.13786 0.00000 0.00069 -0.00028 0.00041 3.13826 D86 3.14060 0.00002 0.00399 -0.00066 0.00334 -3.13925 D87 -0.00164 0.00002 0.00306 -0.00062 0.00244 0.00080 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.083770 0.001800 NO RMS Displacement 0.030267 0.001200 NO Predicted change in Energy=-5.552560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746447 -0.583779 0.970373 2 6 0 1.024086 -0.416994 2.283597 3 6 0 1.283152 -1.275447 3.354855 4 6 0 0.622057 -1.132771 4.567813 5 6 0 -0.328219 -0.127165 4.735521 6 7 0 -1.002126 0.039972 5.989654 7 6 0 -0.455871 1.035980 6.931106 8 6 0 0.764415 0.553841 7.686881 9 6 0 2.020065 1.097632 7.436681 10 6 0 3.146831 0.645971 8.145181 11 6 0 3.021008 -0.349779 9.100554 12 6 0 1.760693 -0.895474 9.354702 13 6 0 0.650362 -0.446741 8.659625 14 1 0 -0.329016 -0.862725 8.862809 15 1 0 1.656223 -1.668097 10.106263 16 1 0 3.883798 -0.701035 9.649678 17 8 0 4.315510 1.278251 7.791369 18 6 0 5.513358 0.897407 8.454125 19 1 0 6.302555 1.512932 8.027760 20 1 0 5.444749 1.085322 9.529350 21 1 0 5.740446 -0.158344 8.280721 22 8 0 2.168401 2.082127 6.500213 23 1 0 3.103854 2.327582 6.478658 24 1 0 -0.215755 1.936276 6.368211 25 1 0 -1.256298 1.261480 7.634066 26 6 0 -2.095662 -0.703512 6.366151 27 8 0 -2.608300 -0.583058 7.470588 28 6 0 -2.650148 -1.684801 5.350206 29 1 0 -2.789229 -1.228048 4.369718 30 1 0 -1.971566 -2.531124 5.223124 31 1 0 -3.602126 -2.049630 5.728578 32 6 0 -0.589361 0.739875 3.678542 33 6 0 0.079641 0.593182 2.468549 34 1 0 -0.138578 1.275849 1.654650 35 1 0 -1.322000 1.528290 3.806161 36 1 0 0.841751 -1.797375 5.394383 37 1 0 2.017902 -2.065622 3.241072 38 1 0 1.469793 0.198378 0.262211 39 1 0 2.830427 -0.544600 1.106854 40 1 0 1.513552 -1.548285 0.510434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508038 0.000000 3 C 2.525629 1.397014 0.000000 4 C 3.808834 2.427263 1.388766 0.000000 5 C 4.323086 2.815078 2.412739 1.393699 0.000000 6 N 5.756466 4.248437 3.727599 2.456610 1.433505 7 C 6.557756 5.089278 4.599616 3.383868 2.487930 8 C 6.882589 5.495946 4.730944 3.548733 3.219960 9 C 6.686938 5.462631 4.778686 3.893523 3.782966 10 C 7.412909 6.324089 5.487473 4.726094 4.929452 11 C 8.232806 7.103739 6.073718 5.187849 5.506395 12 C 8.390133 7.125451 6.030803 4.926165 5.127445 13 C 7.768190 6.387040 5.406270 4.149019 4.056888 14 H 8.165531 6.731686 5.753867 4.407319 4.192321 15 H 9.200454 7.947260 6.773098 5.659549 5.929363 16 H 8.939371 7.906819 6.835064 6.053982 6.497643 17 O 7.522847 6.636481 5.949724 5.463143 5.733901 18 C 8.508236 7.743166 6.972696 6.568856 7.000128 19 H 8.658004 8.036309 7.403074 7.158144 7.582607 20 H 9.472034 8.619753 7.811306 7.266026 7.601190 21 H 8.341116 7.633901 6.736434 6.397898 7.028379 22 O 6.153391 5.033379 4.685108 4.057205 3.772031 23 H 6.376502 5.427399 5.104401 4.667407 4.565461 24 H 6.271966 4.874336 4.652118 3.655463 2.633650 25 H 7.538319 6.053507 5.585378 4.320019 3.345329 26 C 6.624994 5.146083 4.561951 3.286986 2.472849 27 O 7.824105 6.334562 5.706318 4.377613 3.589874 28 C 6.302795 4.950901 4.429430 3.409429 2.862765 29 H 5.704646 4.421661 4.197200 3.418361 2.720721 30 H 5.975086 4.699393 3.957315 3.018560 2.952518 31 H 7.307288 5.994600 5.486334 4.475682 3.924347 32 C 3.813428 2.426403 2.769947 2.401072 1.391818 33 C 2.531405 1.395221 2.392855 2.771289 2.413381 34 H 2.734916 2.147808 3.379515 3.855715 3.390601 35 H 4.681654 3.406824 3.853756 3.382413 2.142858 36 H 4.675805 3.408179 2.151027 1.083135 2.143019 37 H 2.724999 2.149977 1.084980 2.139822 3.390469 38 H 1.090780 2.159477 3.430953 4.585719 4.832114 39 H 1.093240 2.159600 2.825191 4.147418 4.828925 40 H 1.093643 2.159514 2.866750 4.174894 4.823180 6 7 8 9 10 6 N 0.000000 7 C 1.475384 0.000000 8 C 2.503059 1.514183 0.000000 9 C 3.513712 2.527779 1.391031 0.000000 10 C 4.714592 3.821720 2.427846 1.405551 0.000000 11 C 5.100511 4.326143 2.811977 2.421851 1.385672 12 C 4.453289 3.810182 2.423781 2.778229 2.400078 13 C 3.177475 2.531796 1.400144 2.399327 2.773271 14 H 3.085929 2.711577 2.141275 3.375652 3.856510 15 H 5.189488 4.674890 3.403783 3.861128 3.379743 16 H 6.149563 5.407456 3.893307 3.406767 2.149665 17 O 5.749501 4.854361 3.625736 2.329698 1.375053 18 C 7.018572 6.162019 4.822776 3.643951 2.399816 19 H 7.725403 6.863414 5.630901 4.342990 3.274752 20 H 7.428621 6.447528 5.057934 4.013462 2.718342 21 H 7.123945 6.453078 5.061694 4.016356 2.718847 22 O 3.805694 2.857778 2.390610 1.366823 2.392862 23 H 4.725607 3.813736 3.174734 1.898732 2.367903 24 H 2.087499 1.088595 2.147266 2.616074 4.016154 25 H 2.064164 1.088892 2.141687 3.286390 4.475225 26 C 1.374896 2.456405 3.391946 4.618372 5.698226 27 O 2.271811 2.746867 3.565743 4.924188 5.923438 28 C 2.469759 3.836241 4.704339 5.822903 6.844658 29 H 2.725033 4.138972 5.177555 6.159899 7.280307 30 H 2.852703 4.235418 4.803405 5.831022 6.695546 31 H 3.345833 4.567930 5.447907 6.665726 7.658632 32 C 2.449792 3.268742 4.234867 4.589194 5.823986 33 C 3.724841 4.516332 5.263216 5.357429 6.452487 34 H 4.589702 5.291427 6.142027 6.174413 7.301893 35 H 2.661776 3.279913 4.512501 4.953336 6.290949 36 H 2.670220 3.474657 3.284774 3.733694 4.341684 37 H 4.594432 5.418103 5.310182 5.254456 5.716423 38 H 6.240119 6.991703 7.466567 7.251515 8.071803 39 H 6.234735 6.871673 6.983676 6.589409 7.145321 40 H 6.234826 7.195977 7.515419 7.431710 8.109976 11 12 13 14 15 11 C 0.000000 12 C 1.396699 0.000000 13 C 2.413251 1.384677 0.000000 14 H 3.397396 2.147072 1.083286 0.000000 15 H 2.147568 1.082914 2.143882 2.477090 0.000000 16 H 1.081353 2.152299 3.391162 4.288719 2.470985 17 O 2.457678 3.700835 4.142798 5.225264 4.594726 18 C 2.860971 4.255345 5.049525 6.115425 4.918217 19 H 3.922898 5.309398 6.015551 7.093574 6.002292 20 H 2.849194 4.186445 5.107816 6.129888 4.718800 21 H 2.846773 4.187509 5.112309 6.137862 4.721529 22 O 3.660995 4.144930 3.655500 4.526710 5.227820 23 H 3.748262 4.523694 4.298036 5.258026 5.587540 24 H 4.813354 4.565555 3.417529 3.751034 5.519859 25 H 4.800218 4.088432 2.757742 2.623339 4.814245 26 C 5.812262 4.882597 3.587004 3.062627 5.384747 27 O 5.865178 4.768185 3.471493 2.685447 5.129351 28 C 6.928881 6.009538 4.835122 4.289737 6.416010 29 H 7.543939 6.757400 5.553784 5.135560 7.270738 30 H 6.687191 5.803020 4.798822 4.327682 6.144161 31 H 7.624015 6.575764 5.407766 4.684591 6.852731 32 C 6.604569 6.357352 5.268412 5.432563 7.221951 33 C 7.316030 7.243006 6.303696 6.570634 8.119954 34 H 8.250281 8.222693 7.256681 7.521125 9.127863 35 H 7.100666 6.794405 5.598846 5.680903 7.666680 36 H 4.536562 4.164374 3.538735 3.778128 4.783502 37 H 6.187395 6.229918 5.818218 6.209583 6.886195 38 H 8.990163 9.162670 8.461927 8.850533 10.021169 39 H 7.998344 8.324328 7.861718 8.380819 9.144963 40 H 8.803351 8.871771 8.268483 8.580631 9.597637 16 17 18 19 20 16 H 0.000000 17 O 2.749047 0.000000 18 C 2.576787 1.420960 0.000000 19 H 3.658231 2.014771 1.087883 0.000000 20 H 2.375314 2.081581 1.093677 1.781419 0.000000 21 H 2.369747 2.081758 1.093731 1.781325 1.786958 22 O 4.539572 2.631231 4.050935 4.443941 4.572062 23 H 4.453786 2.071815 3.428350 3.646239 4.041006 24 H 5.876204 4.794866 6.184903 6.739561 6.538978 25 H 5.859586 5.574053 6.828857 7.573274 6.966144 26 C 6.821693 6.860157 8.051072 8.843280 8.370397 27 O 6.849064 7.176804 8.313871 9.170984 8.477829 28 C 7.883255 7.953574 9.107412 9.876522 9.521879 29 H 8.525550 8.274451 9.493834 10.176186 9.988587 30 H 7.564978 7.786819 8.844110 9.627120 9.307201 31 H 8.557616 8.832828 9.960205 10.774079 10.301443 32 C 7.598674 6.423625 7.750755 8.186075 8.412002 33 C 8.228926 6.836982 8.089806 8.394964 8.881526 34 H 9.165591 7.582759 8.849885 9.064267 9.655089 35 H 8.137378 6.908395 8.289976 8.715272 8.873557 36 H 5.344488 5.222262 6.200628 6.907473 6.826089 37 H 6.812775 6.096367 6.940726 7.353685 7.823948 38 H 9.734521 8.121111 9.162233 9.240530 10.122589 39 H 8.608943 7.085972 7.953609 8.011745 8.968265 40 H 9.479540 8.297728 9.223995 9.424213 10.184844 21 22 23 24 25 21 H 0.000000 22 O 4.577054 0.000000 23 H 4.047083 0.967360 0.000000 24 H 6.597080 2.392258 3.344417 0.000000 25 H 7.168577 3.699682 4.634918 1.772136 0.000000 26 C 8.085009 5.095094 6.019564 3.240761 2.484620 27 O 8.398705 5.555332 6.487253 3.645072 2.292806 28 C 9.017763 6.223397 7.105009 4.480491 3.979875 29 H 9.444340 6.330431 7.198511 4.541991 4.382190 30 H 8.628680 6.328693 7.137456 4.934750 4.550615 31 H 9.867828 7.139034 8.043182 5.269163 4.482995 32 C 7.877393 4.167579 4.899112 2.967368 4.045126 33 C 8.148058 4.778513 5.313659 4.135035 5.377166 34 H 8.973553 5.426943 5.906823 4.760228 6.083002 35 H 8.529043 4.443821 5.231567 2.820342 3.837755 36 H 5.917312 4.246574 4.827839 4.000851 4.332965 37 H 6.549282 5.277165 5.564305 5.548280 6.410023 38 H 9.091877 6.553565 6.771105 6.568454 7.931330 39 H 7.751243 6.035419 6.097579 6.566265 7.909977 40 H 8.954101 7.034640 7.291851 7.031800 8.143278 26 27 28 29 30 26 C 0.000000 27 O 1.223556 0.000000 28 C 1.517408 2.389897 0.000000 29 H 2.177594 3.172403 1.090561 0.000000 30 H 2.159184 3.041625 1.092193 1.759227 0.000000 31 H 2.118482 2.484577 1.087441 1.783900 1.773709 32 C 3.402286 4.495095 3.594490 3.031479 3.872423 33 C 4.648081 5.799048 4.576560 3.893807 4.642889 34 H 5.472320 6.586365 5.360090 4.546102 5.530541 35 H 3.483252 4.420451 3.804209 3.172972 4.348397 36 H 3.281655 4.205715 3.493992 3.815506 2.912468 37 H 5.342553 6.441161 5.136552 5.008382 4.478960 38 H 7.126286 8.318785 6.812339 6.086508 6.625993 39 H 7.207760 8.371280 7.024442 6.534058 6.629411 40 H 6.930331 8.146476 6.385799 5.788830 5.943186 31 32 33 34 35 31 H 0.000000 32 C 4.589198 0.000000 33 C 5.582799 1.390383 0.000000 34 H 6.296972 2.141637 1.084474 0.000000 35 H 4.657915 1.083810 2.151331 2.468443 0.000000 36 H 4.463559 3.380803 3.854358 4.938760 4.273677 37 H 6.145946 3.854870 3.379777 4.281655 4.938671 38 H 7.788393 4.025500 2.637484 2.384677 4.703440 39 H 8.062455 4.467483 3.273467 3.525493 5.368964 40 H 7.324652 4.437885 3.236696 3.466193 5.326113 36 37 38 39 40 36 H 0.000000 37 H 2.468205 0.000000 38 H 5.542261 3.781498 0.000000 39 H 4.889497 2.743827 1.765435 0.000000 40 H 4.936225 2.824604 1.764755 1.759903 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.606199 3.670158 0.625505 2 6 0 2.976077 2.329784 0.341740 3 6 0 2.123681 1.730390 1.272222 4 6 0 1.539936 0.495240 1.022588 5 6 0 1.805322 -0.179050 -0.167916 6 7 0 1.192746 -1.445568 -0.442899 7 6 0 -0.039095 -1.446492 -1.254889 8 6 0 -1.278652 -1.050508 -0.480651 9 6 0 -1.920407 0.158166 -0.730103 10 6 0 -3.072252 0.516194 -0.008547 11 6 0 -3.581499 -0.330088 0.963339 12 6 0 -2.939752 -1.545096 1.213706 13 6 0 -1.807748 -1.899223 0.499218 14 1 0 -1.314875 -2.845612 0.686116 15 1 0 -3.338885 -2.213351 1.966588 16 1 0 -4.467782 -0.060885 1.521333 17 8 0 -3.595628 1.736029 -0.367504 18 6 0 -4.765685 2.188392 0.299926 19 1 0 -5.003371 3.158067 -0.132191 20 1 0 -5.601391 1.501842 0.137523 21 1 0 -4.587768 2.301180 1.373179 22 8 0 -1.437533 1.008311 -1.685242 23 1 0 -2.018459 1.781413 -1.710224 24 1 0 0.109643 -0.769787 -2.094522 25 1 0 -0.152947 -2.460821 -1.634179 26 6 0 1.672189 -2.639354 0.042228 27 8 0 1.089099 -3.696729 -0.155392 28 6 0 2.965011 -2.596421 0.835508 29 1 0 3.741920 -2.025022 0.326353 30 1 0 2.802731 -2.130943 1.810127 31 1 0 3.295321 -3.621667 0.984815 32 6 0 2.646294 0.411306 -1.106748 33 6 0 3.223674 1.650071 -0.851294 34 1 0 3.878924 2.093871 -1.592761 35 1 0 2.850023 -0.105416 -2.037413 36 1 0 0.870826 0.047648 1.747249 37 1 0 1.908116 2.239914 2.205548 38 1 0 4.196464 4.019614 -0.222591 39 1 0 2.847206 4.427032 0.840553 40 1 0 4.267813 3.620198 1.494889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3906529 0.2297203 0.1657777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1659.6389114583 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.01D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.00D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 -0.003165 -0.000128 0.005656 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965301494 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0041 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 0.000015046 -0.000011457 -0.000009804 2 6 -0.000036756 0.000094869 -0.000079872 3 6 0.000069926 -0.000117903 0.000053999 4 6 -0.000026133 -0.000017241 -0.000036897 5 6 -0.000298449 -0.000191824 0.000070560 6 7 -0.000146556 0.000095002 -0.000262628 7 6 0.000094749 0.000327297 0.000366619 8 6 0.000029064 0.000221751 -0.000307435 9 6 -0.000383729 0.000099610 -0.000212390 10 6 0.000274786 -0.000184105 0.000439067 11 6 0.000373684 0.000310221 -0.000298353 12 6 -0.000528365 -0.000000583 -0.000164149 13 6 0.000239774 -0.000486258 0.000576840 14 1 -0.000008010 0.000094564 -0.000093420 15 1 0.000072354 0.000026942 0.000018305 16 1 -0.000019067 -0.000031884 0.000048497 17 8 -0.000043814 -0.000055871 -0.000110323 18 6 -0.000006491 -0.000017915 0.000053938 19 1 -0.000015639 -0.000000399 0.000012784 20 1 -0.000007524 -0.000014462 -0.000015410 21 1 -0.000006713 0.000011419 0.000003404 22 8 -0.000055388 0.000113188 0.000161785 23 1 0.000019035 -0.000128706 -0.000058647 24 1 0.000033172 -0.000095312 -0.000063325 25 1 0.000009891 -0.000024216 -0.000070102 26 6 -0.000031752 -0.000175374 -0.000045612 27 8 -0.000008767 0.000097499 0.000331147 28 6 0.000103255 -0.000012641 -0.000122169 29 1 0.000122169 -0.000044815 -0.000097787 30 1 0.000034684 0.000062635 -0.000134289 31 1 0.000073287 0.000125034 0.000057024 32 6 -0.000043082 -0.000078386 0.000070411 33 6 0.000084020 -0.000015759 -0.000083509 34 1 -0.000014541 -0.000005437 0.000010043 35 1 0.000022969 0.000025044 0.000007745 36 1 0.000028964 -0.000019287 -0.000045039 37 1 0.000001895 0.000020253 0.000004482 38 1 0.000002241 -0.000008343 0.000012356 39 1 -0.000021640 -0.000003243 0.000008191 40 1 -0.000002550 0.000016094 0.000003963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576840 RMS 0.000154018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689204 RMS 0.000113892 Search for a local minimum. Step number 22 out of a maximum of 206 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 20 21 22 DE= -4.58D-05 DEPred=-5.55D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.0182D+00 4.5274D-01 Trust test= 8.25D-01 RLast= 1.51D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 1 ITU= 1 0 Eigenvalues --- 0.00025 0.00166 0.00407 0.00627 0.00784 Eigenvalues --- 0.00999 0.01491 0.01789 0.01908 0.01921 Eigenvalues --- 0.01929 0.02077 0.02431 0.02620 0.02688 Eigenvalues --- 0.02710 0.02799 0.02822 0.02833 0.02838 Eigenvalues --- 0.02839 0.02846 0.02847 0.02852 0.02856 Eigenvalues --- 0.02866 0.02892 0.02906 0.04045 0.06580 Eigenvalues --- 0.06736 0.06900 0.07073 0.07128 0.07330 Eigenvalues --- 0.10114 0.10190 0.10682 0.13518 0.15702 Eigenvalues --- 0.15727 0.15834 0.15989 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16016 0.16041 0.16073 0.16097 0.16470 Eigenvalues --- 0.16639 0.21996 0.22145 0.22912 0.23068 Eigenvalues --- 0.23214 0.24018 0.24408 0.24841 0.24950 Eigenvalues --- 0.25023 0.25059 0.25275 0.25949 0.27517 Eigenvalues --- 0.27907 0.30105 0.30452 0.31294 0.31924 Eigenvalues --- 0.31987 0.32022 0.32056 0.32119 0.32170 Eigenvalues --- 0.32193 0.32211 0.32230 0.32284 0.32651 Eigenvalues --- 0.32867 0.33258 0.33320 0.33347 0.33450 Eigenvalues --- 0.33506 0.33896 0.35239 0.36399 0.42350 Eigenvalues --- 0.43261 0.44348 0.48885 0.49862 0.49994 Eigenvalues --- 0.50383 0.50575 0.50825 0.51178 0.52452 Eigenvalues --- 0.53368 0.55327 0.56211 0.56327 0.56600 Eigenvalues --- 0.56616 0.56910 0.57475 1.00992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.86865835D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85388 1.30032 -0.60988 -1.67994 1.13562 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01347707 RMS(Int)= 0.00008034 Iteration 2 RMS(Cart)= 0.00009670 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 -0.00002 -0.00006 -0.00000 -0.00006 2.84972 R2 2.06127 -0.00001 0.00001 0.00001 0.00001 2.06129 R3 2.06592 -0.00002 0.00008 -0.00007 0.00001 2.06593 R4 2.06669 -0.00002 0.00009 -0.00005 0.00004 2.06672 R5 2.63997 0.00008 -0.00060 0.00053 -0.00007 2.63990 R6 2.63659 -0.00004 -0.00018 0.00022 0.00004 2.63663 R7 2.62439 0.00003 -0.00066 0.00053 -0.00014 2.62425 R8 2.05031 -0.00001 0.00007 -0.00004 0.00003 2.05035 R9 2.63371 0.00010 -0.00041 0.00040 -0.00001 2.63370 R10 2.04683 -0.00002 -0.00005 0.00009 0.00004 2.04687 R11 2.70893 -0.00006 0.00005 -0.00051 -0.00046 2.70847 R12 2.63016 -0.00003 0.00002 0.00003 0.00005 2.63020 R13 2.78807 0.00032 -0.00001 0.00052 0.00051 2.78858 R14 2.59818 -0.00026 0.00042 -0.00085 -0.00043 2.59775 R15 2.86139 -0.00001 0.00042 -0.00054 -0.00013 2.86126 R16 2.05715 -0.00004 0.00038 -0.00043 -0.00005 2.05710 R17 2.05771 -0.00006 -0.00016 -0.00007 -0.00023 2.05747 R18 2.62867 -0.00015 -0.00133 0.00066 -0.00067 2.62800 R19 2.64589 0.00040 0.00072 0.00032 0.00104 2.64693 R20 2.65611 0.00032 0.00035 0.00038 0.00074 2.65684 R21 2.58292 -0.00009 -0.00052 0.00024 -0.00028 2.58264 R22 2.61854 -0.00029 -0.00092 0.00018 -0.00074 2.61780 R23 2.59847 -0.00009 0.00022 -0.00007 0.00016 2.59863 R24 2.63938 0.00030 0.00019 0.00044 0.00063 2.64001 R25 2.04346 0.00002 0.00014 -0.00011 0.00003 2.04349 R26 2.61666 -0.00026 -0.00047 -0.00022 -0.00069 2.61597 R27 2.04641 -0.00001 -0.00001 0.00004 0.00003 2.04644 R28 2.04711 -0.00005 -0.00008 0.00003 -0.00005 2.04706 R29 2.68523 -0.00000 0.00037 -0.00011 0.00026 2.68549 R30 2.05580 -0.00002 -0.00003 0.00003 -0.00000 2.05580 R31 2.06675 -0.00002 -0.00004 0.00000 -0.00004 2.06671 R32 2.06685 -0.00001 -0.00001 0.00001 -0.00001 2.06685 R33 1.82805 -0.00001 -0.00011 0.00009 -0.00002 1.82802 R34 2.31219 0.00031 0.00021 0.00019 0.00040 2.31259 R35 2.86749 -0.00001 0.00006 -0.00029 -0.00023 2.86726 R36 2.06086 0.00005 -0.00030 0.00003 -0.00027 2.06059 R37 2.06395 -0.00001 0.00003 0.00021 0.00025 2.06419 R38 2.05497 -0.00009 0.00035 -0.00028 0.00007 2.05503 R39 2.62744 0.00009 -0.00065 0.00047 -0.00017 2.62727 R40 2.04810 0.00000 -0.00006 0.00007 0.00000 2.04811 R41 2.04936 -0.00001 0.00003 -0.00002 0.00001 2.04937 A1 1.94396 -0.00000 0.00011 -0.00009 0.00002 1.94398 A2 1.94150 -0.00001 0.00022 -0.00021 0.00001 1.94151 A3 1.94095 0.00000 0.00010 -0.00003 0.00007 1.94102 A4 1.88266 0.00001 -0.00018 0.00016 -0.00002 1.88264 A5 1.88110 0.00000 -0.00011 0.00006 -0.00005 1.88105 A6 1.87052 0.00001 -0.00018 0.00013 -0.00004 1.87048 A7 2.10711 -0.00001 0.00001 0.00002 0.00003 2.10714 A8 2.11736 0.00002 -0.00006 0.00007 0.00001 2.11737 A9 2.05871 -0.00001 0.00005 -0.00009 -0.00004 2.05867 A10 2.11570 -0.00002 0.00021 -0.00018 0.00003 2.11573 A11 2.08597 0.00001 -0.00029 0.00022 -0.00006 2.08591 A12 2.08149 0.00001 0.00008 -0.00005 0.00004 2.08153 A13 2.09879 0.00004 -0.00009 0.00012 0.00004 2.09883 A14 2.10242 -0.00008 0.00049 -0.00067 -0.00018 2.10224 A15 2.08197 0.00003 -0.00041 0.00054 0.00014 2.08211 A16 2.10591 0.00009 0.00066 -0.00016 0.00050 2.10641 A17 2.07834 -0.00007 -0.00009 0.00003 -0.00006 2.07828 A18 2.09851 -0.00002 -0.00059 0.00016 -0.00043 2.09808 A19 2.05208 0.00040 -0.00032 0.00127 0.00081 2.05289 A20 2.15368 -0.00063 0.00272 -0.00291 -0.00032 2.15335 A21 2.07693 0.00023 -0.00238 0.00158 -0.00093 2.07600 A22 1.98441 0.00002 0.00151 -0.00128 0.00023 1.98464 A23 1.88601 -0.00007 0.00001 -0.00068 -0.00067 1.88535 A24 1.85416 -0.00002 0.00038 -0.00043 -0.00005 1.85411 A25 1.92162 0.00001 0.00018 -0.00016 0.00002 1.92164 A26 1.91359 0.00003 -0.00172 0.00170 -0.00002 1.91357 A27 1.90148 0.00004 -0.00039 0.00090 0.00051 1.90198 A28 2.10972 -0.00012 0.00067 -0.00059 0.00008 2.10981 A29 2.10444 0.00015 -0.00082 0.00066 -0.00016 2.10427 A30 2.06901 -0.00004 0.00016 -0.00008 0.00008 2.06909 A31 2.10290 0.00001 -0.00021 0.00014 -0.00007 2.10283 A32 2.09760 0.00002 -0.00008 0.00044 0.00036 2.09796 A33 2.08268 -0.00003 0.00029 -0.00058 -0.00029 2.08238 A34 2.10095 0.00001 0.00042 -0.00035 0.00007 2.10102 A35 1.98655 0.00003 -0.00023 -0.00002 -0.00024 1.98630 A36 2.19569 -0.00004 -0.00019 0.00036 0.00018 2.19586 A37 2.08077 0.00000 -0.00023 0.00021 -0.00002 2.08075 A38 2.10725 0.00006 -0.00034 0.00058 0.00024 2.10749 A39 2.09515 -0.00006 0.00056 -0.00078 -0.00022 2.09493 A40 2.10089 0.00005 0.00004 0.00012 0.00016 2.10105 A41 2.08529 -0.00010 0.00044 -0.00073 -0.00029 2.08499 A42 2.09698 0.00005 -0.00048 0.00062 0.00013 2.09711 A43 2.11183 -0.00004 -0.00018 -0.00004 -0.00022 2.11161 A44 2.06960 -0.00011 -0.00005 -0.00066 -0.00071 2.06889 A45 2.10175 0.00015 0.00024 0.00069 0.00093 2.10269 A46 2.06373 -0.00017 -0.00088 0.00048 -0.00040 2.06333 A47 1.85156 0.00000 -0.00034 0.00029 -0.00005 1.85151 A48 1.93865 -0.00001 -0.00013 -0.00008 -0.00021 1.93844 A49 1.93884 -0.00000 -0.00006 -0.00000 -0.00006 1.93878 A50 1.91092 0.00000 0.00044 -0.00019 0.00025 1.91117 A51 1.91070 0.00001 -0.00024 0.00022 -0.00003 1.91067 A52 1.91213 -0.00000 0.00032 -0.00022 0.00010 1.91224 A53 1.87861 -0.00009 0.00019 -0.00035 -0.00016 1.87845 A54 2.12607 0.00018 -0.00066 0.00090 0.00024 2.12631 A55 2.04541 -0.00069 0.00273 -0.00263 0.00011 2.04552 A56 2.11170 0.00051 -0.00208 0.00173 -0.00034 2.11136 A57 1.95811 0.00004 0.00153 0.00109 0.00265 1.96076 A58 1.93048 0.00007 -0.00258 0.00039 -0.00217 1.92831 A59 1.87958 -0.00016 0.00164 -0.00218 -0.00043 1.87915 A60 1.87461 -0.00013 0.00144 -0.00038 0.00100 1.87561 A61 1.91952 0.00009 0.00016 0.00069 0.00095 1.92047 A62 1.90120 0.00010 -0.00269 0.00043 -0.00215 1.89905 A63 2.10005 0.00004 0.00012 -0.00011 0.00002 2.10007 A64 2.08355 -0.00002 -0.00049 0.00033 -0.00016 2.08339 A65 2.09958 -0.00003 0.00036 -0.00022 0.00014 2.09972 A66 2.11467 0.00001 -0.00020 0.00022 0.00002 2.11470 A67 2.08574 0.00001 -0.00023 0.00018 -0.00005 2.08569 A68 2.08277 -0.00002 0.00043 -0.00041 0.00002 2.08279 D1 -3.08638 0.00000 0.00084 0.00030 0.00114 -3.08525 D2 0.05585 0.00000 0.00076 0.00049 0.00125 0.05709 D3 -0.98540 0.00000 0.00084 0.00029 0.00114 -0.98426 D4 2.15683 0.00000 0.00076 0.00048 0.00125 2.15807 D5 1.09819 0.00000 0.00083 0.00030 0.00114 1.09932 D6 -2.04277 0.00000 0.00076 0.00049 0.00125 -2.04152 D7 -3.13941 -0.00000 -0.00075 0.00026 -0.00049 -3.13990 D8 0.00799 0.00001 -0.00061 0.00057 -0.00004 0.00794 D9 0.00157 -0.00000 -0.00067 0.00008 -0.00059 0.00097 D10 -3.13422 0.00001 -0.00053 0.00038 -0.00015 -3.13437 D11 3.13590 -0.00000 0.00012 -0.00020 -0.00008 3.13582 D12 -0.00414 0.00000 0.00040 -0.00004 0.00036 -0.00378 D13 -0.00507 -0.00000 0.00005 -0.00002 0.00003 -0.00504 D14 3.13807 0.00000 0.00033 0.00014 0.00047 3.13854 D15 0.00880 -0.00001 0.00065 -0.00010 0.00055 0.00935 D16 -3.12780 -0.00000 0.00014 -0.00000 0.00014 -3.12766 D17 -3.13858 -0.00001 0.00051 -0.00040 0.00011 -3.13847 D18 0.00800 -0.00001 0.00000 -0.00030 -0.00030 0.00770 D19 -3.12609 0.00000 0.00070 -0.00093 -0.00023 -3.12632 D20 -0.01554 0.00001 0.00003 0.00004 0.00007 -0.01547 D21 0.01057 -0.00000 0.00121 -0.00103 0.00018 0.01075 D22 3.12112 0.00001 0.00053 -0.00005 0.00048 3.12160 D23 1.66981 0.00002 0.01343 -0.00003 0.01335 1.68316 D24 -1.43727 0.00004 0.02403 0.00193 0.02602 -1.41126 D25 -1.44038 0.00001 0.01410 -0.00102 0.01304 -1.42734 D26 1.73572 0.00003 0.02471 0.00094 0.02571 1.76142 D27 0.01209 -0.00001 -0.00065 0.00002 -0.00063 0.01146 D28 -3.13359 0.00001 -0.00185 0.00083 -0.00102 -3.13461 D29 3.12278 -0.00000 -0.00130 0.00098 -0.00032 3.12246 D30 -0.02291 0.00002 -0.00250 0.00180 -0.00070 -0.02361 D31 -1.36561 0.00002 0.00067 0.00074 0.00137 -1.36424 D32 0.77313 -0.00001 0.00192 -0.00081 0.00107 0.77420 D33 2.81142 -0.00002 0.00166 -0.00032 0.00130 2.81273 D34 1.74304 -0.00003 -0.00952 -0.00122 -0.01070 1.73234 D35 -2.40140 -0.00005 -0.00828 -0.00277 -0.01101 -2.41241 D36 -0.36311 -0.00006 -0.00853 -0.00228 -0.01078 -0.37388 D37 3.07706 -0.00004 -0.01230 0.00026 -0.01205 3.06500 D38 -0.06751 -0.00003 -0.01100 -0.00006 -0.01106 -0.07857 D39 -0.02957 -0.00001 -0.00151 0.00225 0.00074 -0.02882 D40 3.10905 -0.00001 -0.00021 0.00193 0.00173 3.11078 D41 1.93110 -0.00003 -0.00960 0.00238 -0.00721 1.92389 D42 -1.21621 -0.00002 -0.00882 0.00194 -0.00688 -1.22309 D43 -0.18791 0.00004 -0.01079 0.00427 -0.00652 -0.19443 D44 2.94796 0.00005 -0.01002 0.00383 -0.00619 2.94176 D45 -2.27966 -0.00002 -0.00934 0.00219 -0.00715 -2.28681 D46 0.85620 -0.00002 -0.00856 0.00175 -0.00682 0.84939 D47 3.13913 0.00003 0.00110 -0.00014 0.00097 3.14010 D48 0.00160 0.00003 0.00158 0.00008 0.00165 0.00326 D49 0.00315 0.00002 0.00035 0.00029 0.00065 0.00379 D50 -3.13438 0.00002 0.00083 0.00051 0.00133 -3.13305 D51 3.14005 -0.00002 -0.00047 0.00000 -0.00047 3.13959 D52 -0.00628 -0.00001 0.00098 -0.00065 0.00033 -0.00595 D53 -0.00713 -0.00002 0.00028 -0.00043 -0.00015 -0.00728 D54 3.12972 -0.00001 0.00174 -0.00109 0.00065 3.13037 D55 0.00254 -0.00001 -0.00087 0.00018 -0.00069 0.00185 D56 -3.13918 -0.00003 -0.00144 -0.00017 -0.00162 -3.14080 D57 3.14010 -0.00001 -0.00133 -0.00004 -0.00137 3.13873 D58 -0.00163 -0.00003 -0.00191 -0.00039 -0.00230 -0.00392 D59 3.13588 0.00012 0.00250 0.00367 0.00616 -3.14114 D60 -0.00169 0.00012 0.00296 0.00388 0.00684 0.00515 D61 -0.00431 -0.00001 0.00072 -0.00051 0.00021 -0.00409 D62 -3.14064 0.00001 0.00102 -0.00046 0.00056 -3.14008 D63 3.13743 0.00001 0.00138 -0.00011 0.00126 3.13869 D64 0.00110 0.00002 0.00167 -0.00007 0.00161 0.00270 D65 3.13723 -0.00002 -0.00704 0.00169 -0.00534 3.13189 D66 -0.00450 -0.00004 -0.00765 0.00132 -0.00633 -0.01083 D67 0.00037 0.00001 -0.00009 0.00037 0.00028 0.00065 D68 -3.13279 0.00002 -0.00004 0.00037 0.00034 -3.13245 D69 3.13674 0.00000 -0.00038 0.00033 -0.00005 3.13668 D70 0.00358 0.00000 -0.00033 0.00033 0.00000 0.00358 D71 0.00544 -0.00000 -0.00042 0.00010 -0.00032 0.00512 D72 -3.13132 -0.00001 -0.00191 0.00077 -0.00113 -3.13245 D73 3.13854 -0.00001 -0.00047 0.00009 -0.00038 3.13816 D74 0.00178 -0.00001 -0.00196 0.00077 -0.00119 0.00059 D75 -3.14128 0.00002 0.00378 -0.00037 0.00341 -3.13787 D76 -1.06614 0.00002 0.00403 -0.00046 0.00356 -1.06258 D77 1.06693 0.00001 0.00431 -0.00080 0.00351 1.07043 D78 -0.84951 0.00005 0.03352 0.00037 0.03383 -0.81568 D79 1.24325 -0.00005 0.03442 0.00088 0.03537 1.27862 D80 -2.96420 0.00002 0.03099 0.00030 0.03128 -2.93291 D81 2.28914 0.00006 0.03483 0.00005 0.03481 2.32395 D82 -1.90129 -0.00004 0.03573 0.00056 0.03636 -1.86493 D83 0.17445 0.00003 0.03230 -0.00002 0.03227 0.20672 D84 -0.00178 0.00001 0.00061 -0.00003 0.00059 -0.00120 D85 3.13826 0.00000 0.00034 -0.00019 0.00014 3.13841 D86 -3.13925 -0.00001 0.00183 -0.00085 0.00098 -3.13827 D87 0.00080 -0.00002 0.00155 -0.00101 0.00054 0.00133 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.055627 0.001800 NO RMS Displacement 0.013484 0.001200 NO Predicted change in Energy=-6.764842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748908 -0.578873 0.971488 2 6 0 1.025310 -0.413251 2.284140 3 6 0 1.272164 -1.281998 3.349920 4 6 0 0.610234 -1.140111 4.562433 5 6 0 -0.329216 -0.125210 4.735030 6 7 0 -1.004229 0.041325 5.988370 7 6 0 -0.460049 1.037284 6.931492 8 6 0 0.760572 0.556579 7.687503 9 6 0 2.016498 1.096727 7.432800 10 6 0 3.144008 0.645341 8.141068 11 6 0 3.017971 -0.345606 9.100829 12 6 0 1.756663 -0.887486 9.360001 13 6 0 0.646143 -0.439851 8.665243 14 1 0 -0.333894 -0.852974 8.870923 15 1 0 1.652259 -1.656309 10.115477 16 1 0 3.880913 -0.696291 9.650113 17 8 0 4.313530 1.272641 7.780913 18 6 0 5.510817 0.896271 8.447527 19 1 0 6.300412 1.508909 8.017763 20 1 0 5.440843 1.091417 9.521352 21 1 0 5.738073 -0.160612 8.281412 22 8 0 2.165303 2.077771 6.493012 23 1 0 3.102219 2.316855 6.464947 24 1 0 -0.221049 1.938200 6.369163 25 1 0 -1.261205 1.260611 7.634122 26 6 0 -2.088725 -0.712635 6.369328 27 8 0 -2.594972 -0.601041 7.477873 28 6 0 -2.641289 -1.695392 5.353937 29 1 0 -2.759792 -1.248437 4.366414 30 1 0 -1.972101 -2.552188 5.247830 31 1 0 -3.602823 -2.045052 5.722440 32 6 0 -0.578631 0.751639 3.683291 33 6 0 0.091640 0.606026 2.473976 34 1 0 -0.117284 1.296498 1.664223 35 1 0 -1.303493 1.546618 3.814549 36 1 0 0.820727 -1.812942 5.384756 37 1 0 1.998311 -2.079543 3.232236 38 1 0 1.483589 0.211919 0.268588 39 1 0 2.832940 -0.553918 1.110904 40 1 0 1.505524 -1.536969 0.503604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508006 0.000000 3 C 2.525591 1.396977 0.000000 4 C 3.808734 2.427186 1.388694 0.000000 5 C 4.323038 2.815061 2.412696 1.393692 0.000000 6 N 5.756172 4.248175 3.727541 2.456741 1.433262 7 C 6.558438 5.090013 4.605137 3.391017 2.488566 8 C 6.882654 5.496089 4.738852 3.559133 3.220183 9 C 6.680404 5.456299 4.783542 3.901286 3.778025 10 C 7.405935 6.317682 5.493044 4.734393 4.925254 11 C 8.231108 7.102291 6.082568 5.198604 5.505674 12 C 8.394192 7.129347 6.042471 4.939107 5.130528 13 C 7.773628 6.392414 5.417912 4.162296 4.061638 14 H 8.174000 6.739919 5.765844 4.420058 4.199438 15 H 9.207755 7.954124 6.786555 5.673497 5.934620 16 H 8.937436 7.905197 6.844052 6.064553 6.496873 17 O 7.508240 6.623379 5.950613 5.467577 5.725949 18 C 8.498186 7.734466 6.978297 6.576969 6.995144 19 H 8.644363 8.024701 7.406834 7.164827 7.576189 20 H 9.461523 8.610354 7.816492 7.273609 7.594909 21 H 8.338068 7.631595 6.746960 6.409756 7.027807 22 O 6.141528 5.021890 4.686658 4.062037 3.763808 23 H 6.355689 5.407974 5.099435 4.666923 4.553135 24 H 6.273060 4.875464 4.659955 3.664875 2.634341 25 H 7.538912 6.054113 5.589026 4.324469 3.345721 26 C 6.624349 5.145445 4.553742 3.275970 2.472220 27 O 7.823224 6.333764 5.697231 4.366203 3.589325 28 C 6.302881 4.950908 4.416117 3.392229 2.862551 29 H 5.683505 4.400046 4.158252 3.377460 2.702817 30 H 6.002249 4.726836 3.967455 3.021950 2.975274 31 H 7.304948 5.992020 5.475090 4.462554 3.921387 32 C 3.813342 2.426359 2.769883 2.401043 1.391843 33 C 2.531402 1.395243 2.392812 2.771206 2.413336 34 H 2.734881 2.147804 3.379464 3.855641 3.390578 35 H 4.681652 3.406841 3.853694 3.382336 2.142781 36 H 4.675616 3.408051 2.150873 1.083155 2.143117 37 H 2.724922 2.149918 1.084997 2.139793 3.390455 38 H 1.090786 2.159469 3.430903 4.585612 4.832082 39 H 1.093245 2.159583 2.824768 4.146938 4.828800 40 H 1.093663 2.159549 2.867226 4.175300 4.823307 6 7 8 9 10 6 N 0.000000 7 C 1.475652 0.000000 8 C 2.503411 1.514116 0.000000 9 C 3.510705 2.527475 1.390677 0.000000 10 C 4.712411 3.821769 2.427831 1.405941 0.000000 11 C 5.100512 4.326087 2.811988 2.421899 1.385281 12 C 4.455683 3.810014 2.423792 2.778258 2.400017 13 C 3.181337 2.532090 1.400693 2.399554 2.773397 14 H 3.091639 2.711159 2.141303 3.375481 3.856610 15 H 5.193448 4.674938 3.403973 3.861169 3.379526 16 H 6.149557 5.407414 3.893333 3.406967 2.149470 17 O 5.745252 4.854273 3.625600 2.329911 1.375136 18 C 7.015997 6.161938 4.822639 3.644189 2.399722 19 H 7.722048 6.863399 5.630793 4.343270 3.274728 20 H 7.424528 6.444441 5.055094 4.011011 2.716545 21 H 7.124428 6.455537 5.063853 4.018851 2.720006 22 O 3.801015 2.857858 2.390419 1.366673 2.392866 23 H 4.718907 3.813754 3.174354 1.898485 2.367506 24 H 2.087226 1.088570 2.147202 2.616490 4.016807 25 H 2.064267 1.088768 2.141517 3.287967 4.476768 26 C 1.374669 2.455775 3.386294 4.610599 5.688994 27 O 2.271941 2.746004 3.555799 4.914276 5.910092 28 C 2.469546 3.835885 4.699955 5.814859 6.834969 29 H 2.715921 4.134364 5.165335 6.141292 7.258737 30 H 2.865568 4.243269 4.804575 5.830746 6.691008 31 H 3.343109 4.565045 5.446943 6.661297 7.655567 32 C 2.449300 3.262892 4.226728 4.573030 5.808710 33 C 3.724350 4.512183 5.256499 5.341892 6.436958 34 H 4.589158 5.284771 6.131722 6.153813 7.280765 35 H 2.661008 3.268968 4.498924 4.931175 6.269874 36 H 2.670790 3.486627 3.304678 3.753736 4.363261 37 H 4.594519 5.426107 5.322645 5.266285 5.730117 38 H 6.239731 6.989509 7.462027 7.238288 8.057343 39 H 6.234409 6.874224 6.984238 6.584647 7.138500 40 H 6.234784 7.197778 7.519728 7.430424 8.110361 11 12 13 14 15 11 C 0.000000 12 C 1.397034 0.000000 13 C 2.413336 1.384312 0.000000 14 H 3.397835 2.147281 1.083258 0.000000 15 H 2.147702 1.082928 2.143646 2.477713 0.000000 16 H 1.081369 2.152477 3.391087 4.289089 2.470849 17 O 2.457514 3.700978 4.142994 5.225410 4.594704 18 C 2.860654 4.255358 5.049522 6.115535 4.917946 19 H 3.922586 5.309423 6.015618 7.093687 6.002028 20 H 2.848189 4.185125 5.105571 6.127912 4.717664 21 H 2.846862 4.188476 5.114006 6.139680 4.721735 22 O 3.660671 4.144800 3.655798 4.526557 5.227698 23 H 3.747489 4.523236 4.298028 5.257700 5.587019 24 H 4.813421 4.565190 3.417474 3.749959 5.519479 25 H 4.800262 4.086625 2.755496 2.618554 4.811841 26 C 5.802944 4.874598 3.581220 3.058938 5.377649 27 O 5.848450 4.749861 3.455525 2.667683 5.109747 28 C 6.920141 6.003603 4.832012 4.289864 6.411579 29 H 7.524118 6.742742 5.543838 5.131469 7.258393 30 H 6.679478 5.795245 4.795402 4.324101 6.134539 31 H 7.624733 6.579962 5.412067 4.692536 6.860450 32 C 6.594635 6.353374 5.266836 5.435642 7.221364 33 C 7.306450 7.240181 6.303421 6.575005 8.120728 34 H 8.235863 8.216231 7.253413 7.523541 9.125461 35 H 7.085219 6.785385 5.592528 5.680236 7.661390 36 H 4.559623 4.187484 3.560542 3.795794 4.805798 37 H 6.203759 6.247311 5.833911 6.224021 6.904917 38 H 8.981851 9.161716 8.463447 8.856489 10.023968 39 H 7.994782 8.325698 7.865312 8.386666 9.148311 40 H 8.810172 8.883730 8.279768 8.594378 9.613733 16 17 18 19 20 16 H 0.000000 17 O 2.749138 0.000000 18 C 2.576636 1.421099 0.000000 19 H 3.658066 2.014850 1.087880 0.000000 20 H 2.376102 2.081538 1.093654 1.781555 0.000000 21 H 2.368404 2.081835 1.093728 1.781302 1.787002 22 O 4.539386 2.630932 4.050745 4.443827 4.568687 23 H 4.453167 2.071093 3.427831 3.645881 4.038870 24 H 5.876331 4.795666 6.185426 6.740299 6.535316 25 H 5.859613 5.576681 6.830421 7.575413 6.964747 26 C 6.811783 6.850019 8.041176 8.833471 8.359680 27 O 6.831162 7.164490 8.299758 9.158124 8.462537 28 C 7.873655 7.941596 9.096365 9.864965 9.510758 29 H 8.504193 8.249032 9.468803 10.150005 9.964874 30 H 7.555277 7.781708 8.838777 9.622864 9.300031 31 H 8.558742 8.826837 9.956702 10.769086 10.298401 32 C 7.588609 6.402749 7.733061 8.165925 8.392405 33 C 8.218975 6.814126 8.070628 8.372432 8.860874 34 H 9.150476 7.552918 8.823203 9.033238 9.626489 35 H 8.121730 6.881719 8.265727 8.688371 8.846517 36 H 5.367021 5.240427 6.222327 6.927797 6.847788 37 H 6.829840 6.106377 6.956466 7.367925 7.839578 38 H 9.725482 8.097452 9.142316 9.215947 10.101832 39 H 8.604452 7.072305 7.943558 7.998957 8.957897 40 H 9.487245 8.290840 9.223282 9.419708 10.184052 21 22 23 24 25 21 H 0.000000 22 O 4.579675 0.000000 23 H 4.047853 0.967347 0.000000 24 H 6.600973 2.393636 3.346142 0.000000 25 H 7.171385 3.702816 4.639191 1.772336 0.000000 26 C 8.075863 5.089049 6.011061 3.242706 2.485598 27 O 8.383275 5.550334 6.480596 3.648629 2.295452 28 C 9.007740 6.215914 7.093685 4.482325 3.980180 29 H 9.419357 6.312103 7.174840 4.539920 4.383948 30 H 8.623749 6.332860 7.137063 4.948449 4.553811 31 H 9.866702 7.131812 8.033377 5.265068 4.479410 32 C 7.866109 4.145158 4.871978 2.957989 4.041538 33 C 8.136108 4.755918 5.283784 4.128552 5.374550 34 H 8.955198 5.397943 5.869691 4.749632 6.078613 35 H 8.511824 4.414615 5.198862 2.801976 3.830500 36 H 5.941474 4.263070 4.840170 4.015647 4.340602 37 H 6.569802 5.286190 5.567526 5.559508 6.415425 38 H 9.079910 6.533726 6.741333 6.565276 7.929990 39 H 7.746656 6.028151 6.081087 6.571666 7.912454 40 H 8.961201 7.026710 7.275919 7.032968 8.144049 26 27 28 29 30 26 C 0.000000 27 O 1.223770 0.000000 28 C 1.517287 2.389740 0.000000 29 H 2.179238 3.182368 1.090419 0.000000 30 H 2.157617 3.027876 1.092323 1.759863 0.000000 31 H 2.118087 2.486458 1.087476 1.784406 1.772483 32 C 3.411638 4.504912 3.610205 3.037174 3.912136 33 C 4.654742 5.806366 4.589074 3.892431 4.682692 34 H 5.482810 6.598342 5.379219 4.556466 5.576286 35 H 3.499673 4.438502 3.830150 3.199640 4.393352 36 H 3.262662 4.185313 3.464148 3.765077 2.892252 37 H 5.330445 6.427258 5.116158 4.961516 4.477743 38 H 7.129884 8.322821 6.820060 6.077096 6.661451 39 H 7.204096 8.366764 7.019507 6.508407 6.647982 40 H 6.928554 8.144351 6.383329 5.761725 5.969274 31 32 33 34 35 31 H 0.000000 32 C 4.596232 0.000000 33 C 5.588363 1.390291 0.000000 34 H 6.307462 2.141576 1.084482 0.000000 35 H 4.671945 1.083811 2.151336 2.468512 0.000000 36 H 4.442488 3.380867 3.854298 4.938709 4.273699 37 H 6.129846 3.854824 3.379739 4.281596 4.938628 38 H 7.791663 4.025449 2.637532 2.384722 4.703518 39 H 8.056600 4.467714 3.273861 3.526192 5.369547 40 H 7.320493 4.437548 3.236334 3.465412 5.325546 36 37 38 39 40 36 H 0.000000 37 H 2.468020 0.000000 38 H 5.542077 3.781395 0.000000 39 H 4.888758 2.743025 1.765433 0.000000 40 H 4.936674 2.825360 1.764745 1.759896 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.612145 3.661349 0.628855 2 6 0 2.979909 2.322533 0.342621 3 6 0 2.139804 1.715015 1.278939 4 6 0 1.553825 0.481508 1.026832 5 6 0 1.805056 -0.183349 -0.172012 6 7 0 1.190556 -1.448048 -0.449794 7 6 0 -0.041798 -1.446332 -1.261490 8 6 0 -1.280572 -1.049016 -0.486813 9 6 0 -1.915451 0.164316 -0.729171 10 6 0 -3.066314 0.524014 -0.006120 11 6 0 -3.581280 -0.325713 0.959166 12 6 0 -2.946436 -1.546228 1.202105 13 6 0 -1.815660 -1.901755 0.487075 14 1 0 -1.327102 -2.851451 0.668282 15 1 0 -3.350586 -2.217266 1.949837 16 1 0 -4.466897 -0.055707 1.517859 17 8 0 -3.581510 1.749862 -0.356646 18 6 0 -4.753529 2.201248 0.308293 19 1 0 -4.986104 3.174612 -0.118270 20 1 0 -5.590332 1.518218 0.137092 21 1 0 -4.580403 2.306136 1.383127 22 8 0 -1.428059 1.017688 -1.678907 23 1 0 -2.001742 1.796395 -1.695150 24 1 0 0.108287 -0.768829 -2.100208 25 1 0 -0.157328 -2.460054 -1.641537 26 6 0 1.660162 -2.641825 0.044252 27 8 0 1.068789 -3.696250 -0.145691 28 6 0 2.952186 -2.603368 0.838831 29 1 0 3.725218 -2.013930 0.344870 30 1 0 2.782402 -2.161999 1.823481 31 1 0 3.290915 -3.628654 0.967890 32 6 0 2.634265 0.414874 -1.116347 33 6 0 3.213404 1.652236 -0.858580 34 1 0 3.859271 2.102302 -1.604500 35 1 0 2.827623 -0.094995 -2.052985 36 1 0 0.894171 0.027795 1.756370 37 1 0 1.935424 2.217102 2.218810 38 1 0 4.190509 4.018544 -0.224211 39 1 0 2.855200 4.415436 0.860308 40 1 0 4.285505 3.605228 1.488818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902887 0.2302553 0.1660260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0550747776 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.00D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.06D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000979 -0.000204 0.001360 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965308180 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0041 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 0.000024771 -0.000022655 -0.000033811 2 6 -0.000043572 0.000109470 -0.000082835 3 6 0.000109216 -0.000145162 0.000005273 4 6 -0.000057464 -0.000015845 0.000021348 5 6 -0.000259758 -0.000083535 -0.000015021 6 7 -0.000084713 0.000092049 -0.000047481 7 6 0.000135107 0.000320270 0.000245410 8 6 -0.000153755 -0.000051352 -0.000089859 9 6 -0.000067803 0.000050417 -0.000041797 10 6 0.000173606 -0.000008655 0.000130436 11 6 0.000206223 0.000124513 -0.000110019 12 6 -0.000256110 -0.000014209 -0.000054596 13 6 0.000131961 -0.000219155 0.000242085 14 1 0.000020577 0.000085061 -0.000043127 15 1 0.000065830 0.000019717 0.000003065 16 1 -0.000020037 -0.000034873 0.000024462 17 8 -0.000026086 -0.000063648 0.000015078 18 6 -0.000058956 -0.000002836 -0.000024728 19 1 -0.000011988 -0.000001093 0.000019608 20 1 0.000007018 -0.000011558 -0.000011093 21 1 -0.000003702 0.000011611 0.000011210 22 8 -0.000058217 0.000092091 0.000011109 23 1 0.000021506 -0.000058533 -0.000024916 24 1 0.000020762 -0.000082202 -0.000037798 25 1 -0.000018962 0.000024179 -0.000045863 26 6 -0.000050820 -0.000374922 0.000153263 27 8 0.000003629 0.000177835 0.000056604 28 6 -0.000040433 -0.000048648 -0.000114759 29 1 0.000131736 -0.000062992 -0.000077588 30 1 0.000029226 0.000091523 -0.000148231 31 1 0.000036876 0.000112501 0.000054882 32 6 -0.000058978 -0.000071119 0.000109234 33 6 0.000094857 -0.000014193 -0.000120984 34 1 -0.000015084 -0.000006164 0.000016220 35 1 0.000043160 0.000030041 -0.000006897 36 1 0.000060729 0.000016097 -0.000033624 37 1 -0.000004493 0.000026065 0.000013106 38 1 0.000001430 -0.000010052 0.000015331 39 1 -0.000024929 -0.000002717 0.000007671 40 1 -0.000002360 0.000022678 0.000009632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374922 RMS 0.000095366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491467 RMS 0.000081053 Search for a local minimum. Step number 23 out of a maximum of 206 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 20 21 22 23 DE= -6.69D-06 DEPred=-6.76D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 2.0182D+00 2.9695D-01 Trust test= 9.88D-01 RLast= 9.90D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 ITU= 1 1 0 Eigenvalues --- 0.00031 0.00167 0.00374 0.00627 0.00743 Eigenvalues --- 0.00980 0.01489 0.01737 0.01868 0.01911 Eigenvalues --- 0.01937 0.02067 0.02434 0.02617 0.02688 Eigenvalues --- 0.02712 0.02799 0.02823 0.02832 0.02838 Eigenvalues --- 0.02839 0.02847 0.02847 0.02852 0.02861 Eigenvalues --- 0.02869 0.02892 0.02906 0.04213 0.06565 Eigenvalues --- 0.06788 0.06864 0.07072 0.07127 0.07315 Eigenvalues --- 0.10114 0.10178 0.10685 0.13525 0.15610 Eigenvalues --- 0.15720 0.15811 0.15985 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16021 0.16026 0.16055 0.16087 0.16472 Eigenvalues --- 0.16626 0.21991 0.22140 0.22737 0.23017 Eigenvalues --- 0.23215 0.24075 0.24422 0.24808 0.24950 Eigenvalues --- 0.25010 0.25075 0.25223 0.25751 0.27455 Eigenvalues --- 0.28135 0.30129 0.30585 0.31294 0.31928 Eigenvalues --- 0.31987 0.32021 0.32055 0.32124 0.32170 Eigenvalues --- 0.32193 0.32211 0.32231 0.32315 0.32628 Eigenvalues --- 0.32868 0.33257 0.33320 0.33347 0.33460 Eigenvalues --- 0.33497 0.33905 0.35337 0.36241 0.42596 Eigenvalues --- 0.43226 0.44234 0.47938 0.49760 0.50152 Eigenvalues --- 0.50342 0.50468 0.50850 0.51156 0.52469 Eigenvalues --- 0.53375 0.55366 0.56183 0.56327 0.56589 Eigenvalues --- 0.56614 0.56845 0.57479 1.01160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.10573712D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28387 -0.16195 -0.61314 0.61504 0.08142 RFO-DIIS coefs: -0.15914 -0.04611 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00748341 RMS(Int)= 0.00005456 Iteration 2 RMS(Cart)= 0.00005662 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84972 0.00000 -0.00002 0.00001 -0.00001 2.84971 R2 2.06129 -0.00002 0.00000 -0.00004 -0.00003 2.06125 R3 2.06593 -0.00002 -0.00000 -0.00004 -0.00004 2.06589 R4 2.06672 -0.00002 0.00001 -0.00004 -0.00004 2.06669 R5 2.63990 0.00010 0.00005 0.00010 0.00015 2.64005 R6 2.63663 -0.00003 0.00005 -0.00011 -0.00006 2.63657 R7 2.62425 0.00009 0.00000 0.00013 0.00013 2.62438 R8 2.05035 -0.00002 0.00001 -0.00005 -0.00004 2.05030 R9 2.63370 0.00010 0.00006 0.00008 0.00014 2.63383 R10 2.04687 -0.00002 0.00004 -0.00006 -0.00002 2.04685 R11 2.70847 0.00004 -0.00029 0.00031 0.00003 2.70850 R12 2.63020 -0.00002 0.00003 -0.00004 -0.00002 2.63018 R13 2.78858 0.00030 0.00020 0.00050 0.00069 2.78927 R14 2.59775 -0.00005 -0.00022 0.00018 -0.00004 2.59771 R15 2.86126 0.00003 -0.00015 0.00009 -0.00006 2.86120 R16 2.05710 -0.00004 -0.00006 -0.00000 -0.00006 2.05704 R17 2.05747 -0.00001 -0.00011 0.00006 -0.00005 2.05742 R18 2.62800 0.00004 -0.00013 0.00011 -0.00002 2.62798 R19 2.64693 0.00015 0.00036 0.00000 0.00037 2.64729 R20 2.65684 0.00013 0.00029 0.00003 0.00032 2.65716 R21 2.58264 0.00003 -0.00006 0.00004 -0.00003 2.58261 R22 2.61780 -0.00010 -0.00019 -0.00009 -0.00028 2.61752 R23 2.59863 -0.00011 0.00004 -0.00027 -0.00023 2.59840 R24 2.64001 0.00015 0.00027 0.00003 0.00031 2.64032 R25 2.04349 0.00001 -0.00002 0.00008 0.00006 2.04355 R26 2.61597 -0.00008 -0.00024 -0.00003 -0.00027 2.61570 R27 2.04644 -0.00002 0.00001 -0.00004 -0.00003 2.04641 R28 2.04706 -0.00006 0.00000 -0.00010 -0.00010 2.04696 R29 2.68549 -0.00006 0.00005 -0.00014 -0.00009 2.68540 R30 2.05580 -0.00002 -0.00001 -0.00003 -0.00004 2.05576 R31 2.06671 -0.00001 -0.00000 -0.00001 -0.00001 2.06670 R32 2.06685 -0.00001 -0.00000 -0.00002 -0.00002 2.06683 R33 1.82802 0.00001 -0.00000 0.00002 0.00002 1.82804 R34 2.31259 0.00007 0.00013 -0.00004 0.00009 2.31268 R35 2.86726 0.00007 -0.00013 0.00047 0.00034 2.86760 R36 2.06059 0.00003 -0.00011 -0.00010 -0.00020 2.06039 R37 2.06419 -0.00004 0.00029 -0.00015 0.00014 2.06433 R38 2.05503 -0.00005 -0.00011 0.00001 -0.00011 2.05493 R39 2.62727 0.00013 0.00001 0.00015 0.00016 2.62743 R40 2.04811 -0.00001 0.00000 0.00000 0.00000 2.04811 R41 2.04937 -0.00001 0.00000 -0.00001 -0.00001 2.04936 A1 1.94398 -0.00001 -0.00000 -0.00002 -0.00003 1.94395 A2 1.94151 -0.00001 -0.00001 -0.00005 -0.00006 1.94145 A3 1.94102 -0.00000 0.00002 -0.00003 -0.00002 1.94100 A4 1.88264 0.00001 0.00001 0.00005 0.00006 1.88270 A5 1.88105 0.00000 -0.00001 0.00002 0.00001 1.88105 A6 1.87048 0.00001 -0.00001 0.00006 0.00005 1.87053 A7 2.10714 -0.00001 0.00001 -0.00001 0.00000 2.10714 A8 2.11737 0.00002 0.00000 0.00007 0.00008 2.11745 A9 2.05867 -0.00002 -0.00001 -0.00006 -0.00008 2.05859 A10 2.11573 -0.00002 -0.00001 -0.00007 -0.00008 2.11565 A11 2.08591 0.00002 0.00001 0.00006 0.00007 2.08598 A12 2.08153 0.00001 0.00000 0.00001 0.00001 2.08154 A13 2.09883 0.00005 0.00001 0.00024 0.00025 2.09908 A14 2.10224 -0.00008 -0.00012 -0.00032 -0.00044 2.10180 A15 2.08211 0.00003 0.00011 0.00007 0.00018 2.08229 A16 2.10641 0.00005 0.00011 0.00027 0.00039 2.10680 A17 2.07828 -0.00007 0.00001 -0.00035 -0.00034 2.07794 A18 2.09808 0.00002 -0.00011 0.00006 -0.00006 2.09803 A19 2.05289 0.00018 0.00057 0.00016 0.00073 2.05362 A20 2.15335 -0.00049 -0.00078 -0.00074 -0.00153 2.15183 A21 2.07600 0.00031 0.00005 0.00061 0.00065 2.07665 A22 1.98464 0.00001 -0.00009 -0.00003 -0.00012 1.98452 A23 1.88535 -0.00006 -0.00020 -0.00050 -0.00071 1.88464 A24 1.85411 0.00000 -0.00012 0.00014 0.00003 1.85414 A25 1.92164 -0.00001 -0.00001 -0.00020 -0.00021 1.92143 A26 1.91357 0.00006 0.00019 0.00055 0.00074 1.91431 A27 1.90198 0.00001 0.00025 0.00004 0.00028 1.90227 A28 2.10981 -0.00020 0.00001 -0.00059 -0.00057 2.10923 A29 2.10427 0.00024 -0.00005 0.00073 0.00068 2.10495 A30 2.06909 -0.00004 0.00003 -0.00014 -0.00011 2.06899 A31 2.10283 0.00003 -0.00001 0.00008 0.00007 2.10290 A32 2.09796 -0.00004 0.00016 -0.00024 -0.00008 2.09788 A33 2.08238 0.00001 -0.00015 0.00016 0.00001 2.08239 A34 2.10102 -0.00001 -0.00003 0.00001 -0.00002 2.10100 A35 1.98630 0.00004 -0.00014 0.00032 0.00019 1.98649 A36 2.19586 -0.00003 0.00017 -0.00033 -0.00017 2.19570 A37 2.08075 -0.00000 0.00003 -0.00006 -0.00004 2.08072 A38 2.10749 0.00005 0.00015 0.00017 0.00032 2.10781 A39 2.09493 -0.00005 -0.00017 -0.00011 -0.00028 2.09464 A40 2.10105 0.00004 0.00006 0.00007 0.00012 2.10117 A41 2.08499 -0.00009 -0.00016 -0.00032 -0.00049 2.08451 A42 2.09711 0.00005 0.00011 0.00026 0.00036 2.09748 A43 2.11161 -0.00001 -0.00007 0.00004 -0.00003 2.11157 A44 2.06889 -0.00007 -0.00027 -0.00024 -0.00051 2.06838 A45 2.10269 0.00008 0.00035 0.00020 0.00055 2.10323 A46 2.06333 -0.00009 0.00000 -0.00048 -0.00048 2.06286 A47 1.85151 0.00001 -0.00002 0.00002 0.00000 1.85151 A48 1.93844 0.00001 -0.00007 0.00008 0.00002 1.93846 A49 1.93878 0.00000 -0.00003 0.00003 -0.00000 1.93878 A50 1.91117 -0.00001 0.00002 -0.00008 -0.00007 1.91110 A51 1.91067 0.00001 0.00008 0.00004 0.00013 1.91079 A52 1.91224 -0.00001 0.00001 -0.00009 -0.00008 1.91216 A53 1.87845 -0.00005 -0.00003 -0.00033 -0.00036 1.87809 A54 2.12631 0.00006 0.00037 -0.00042 -0.00005 2.12625 A55 2.04552 -0.00044 -0.00084 -0.00047 -0.00131 2.04422 A56 2.11136 0.00038 0.00047 0.00089 0.00136 2.11271 A57 1.96076 0.00004 0.00196 -0.00005 0.00190 1.96265 A58 1.92831 0.00006 -0.00161 -0.00006 -0.00168 1.92663 A59 1.87915 -0.00014 -0.00046 0.00011 -0.00041 1.87874 A60 1.87561 -0.00015 -0.00015 -0.00139 -0.00151 1.87410 A61 1.92047 0.00008 0.00108 0.00071 0.00173 1.92220 A62 1.89905 0.00011 -0.00073 0.00073 -0.00005 1.89900 A63 2.10007 0.00005 -0.00002 0.00023 0.00021 2.10028 A64 2.08339 -0.00000 -0.00000 0.00000 0.00000 2.08339 A65 2.09972 -0.00005 0.00003 -0.00023 -0.00021 2.09951 A66 2.11470 0.00002 0.00003 0.00000 0.00004 2.11473 A67 2.08569 0.00001 0.00001 0.00007 0.00008 2.08577 A68 2.08279 -0.00003 -0.00004 -0.00007 -0.00011 2.08268 D1 -3.08525 0.00000 0.00037 0.00059 0.00096 -3.08428 D2 0.05709 0.00000 0.00045 0.00029 0.00074 0.05783 D3 -0.98426 0.00000 0.00038 0.00060 0.00098 -0.98329 D4 2.15807 0.00000 0.00045 0.00030 0.00075 2.15883 D5 1.09932 0.00001 0.00037 0.00061 0.00099 1.10031 D6 -2.04152 0.00000 0.00045 0.00031 0.00076 -2.04076 D7 -3.13990 0.00000 -0.00009 0.00015 0.00006 -3.13984 D8 0.00794 0.00001 0.00006 0.00044 0.00050 0.00845 D9 0.00097 0.00001 -0.00017 0.00045 0.00028 0.00125 D10 -3.13437 0.00002 -0.00001 0.00073 0.00072 -3.13365 D11 3.13582 -0.00000 -0.00006 -0.00008 -0.00013 3.13569 D12 -0.00378 -0.00000 0.00006 -0.00002 0.00004 -0.00374 D13 -0.00504 -0.00001 0.00002 -0.00037 -0.00035 -0.00539 D14 3.13854 -0.00000 0.00013 -0.00031 -0.00018 3.13836 D15 0.00935 -0.00000 0.00011 -0.00001 0.00010 0.00945 D16 -3.12766 0.00002 0.00006 0.00072 0.00078 -3.12688 D17 -3.13847 -0.00001 -0.00004 -0.00030 -0.00034 -3.13881 D18 0.00770 0.00001 -0.00009 0.00044 0.00034 0.00804 D19 -3.12632 -0.00000 -0.00024 0.00033 0.00009 -3.12623 D20 -0.01547 -0.00000 0.00009 -0.00050 -0.00040 -0.01587 D21 0.01075 -0.00002 -0.00019 -0.00040 -0.00059 0.01016 D22 3.12160 -0.00003 0.00014 -0.00122 -0.00108 3.12052 D23 1.68316 0.00000 0.00339 0.00015 0.00355 1.68670 D24 -1.41126 -0.00002 0.00766 -0.00058 0.00708 -1.40418 D25 -1.42734 0.00001 0.00305 0.00099 0.00405 -1.42330 D26 1.76142 -0.00001 0.00732 0.00026 0.00758 1.76900 D27 0.01146 0.00001 -0.00024 0.00057 0.00033 0.01179 D28 -3.13461 0.00002 -0.00018 0.00099 0.00082 -3.13379 D29 3.12246 0.00000 0.00010 -0.00025 -0.00015 3.12231 D30 -0.02361 0.00002 0.00016 0.00018 0.00034 -0.02327 D31 -1.36424 0.00004 0.00045 -0.00040 0.00006 -1.36418 D32 0.77420 -0.00002 0.00022 -0.00104 -0.00081 0.77339 D33 2.81273 -0.00003 0.00035 -0.00117 -0.00081 2.81192 D34 1.73234 0.00004 -0.00362 0.00026 -0.00338 1.72896 D35 -2.41241 -0.00002 -0.00384 -0.00039 -0.00424 -2.41666 D36 -0.37388 -0.00004 -0.00372 -0.00052 -0.00425 -0.37813 D37 3.06500 0.00006 -0.00345 0.00106 -0.00238 3.06262 D38 -0.07857 -0.00004 -0.00298 0.00008 -0.00289 -0.08146 D39 -0.02882 0.00004 0.00086 0.00034 0.00120 -0.02763 D40 3.11078 -0.00005 0.00133 -0.00064 0.00068 3.11147 D41 1.92389 -0.00004 -0.00418 -0.00016 -0.00434 1.91955 D42 -1.22309 -0.00004 -0.00411 0.00018 -0.00393 -1.22703 D43 -0.19443 0.00004 -0.00384 0.00066 -0.00319 -0.19762 D44 2.94176 0.00004 -0.00378 0.00100 -0.00278 2.93899 D45 -2.28681 -0.00000 -0.00426 0.00039 -0.00387 -2.29068 D46 0.84939 -0.00000 -0.00419 0.00073 -0.00346 0.84593 D47 3.14010 0.00002 0.00023 0.00069 0.00092 3.14102 D48 0.00326 0.00001 0.00059 0.00031 0.00091 0.00417 D49 0.00379 0.00002 0.00017 0.00036 0.00052 0.00431 D50 -3.13305 0.00001 0.00053 -0.00002 0.00050 -3.13254 D51 3.13959 -0.00002 -0.00013 -0.00069 -0.00082 3.13877 D52 -0.00595 -0.00002 0.00022 -0.00078 -0.00056 -0.00652 D53 -0.00728 -0.00002 -0.00007 -0.00035 -0.00042 -0.00770 D54 3.13037 -0.00002 0.00029 -0.00045 -0.00017 3.13020 D55 0.00185 -0.00000 -0.00016 -0.00004 -0.00020 0.00165 D56 -3.14080 -0.00001 -0.00025 -0.00021 -0.00046 -3.14127 D57 3.13873 0.00000 -0.00052 0.00034 -0.00019 3.13854 D58 -0.00392 -0.00000 -0.00061 0.00016 -0.00045 -0.00437 D59 -3.14114 0.00006 0.00256 0.00128 0.00384 -3.13730 D60 0.00515 0.00005 0.00292 0.00091 0.00383 0.00898 D61 -0.00409 -0.00001 0.00005 -0.00028 -0.00023 -0.00432 D62 -3.14008 -0.00000 0.00019 -0.00024 -0.00005 -3.14013 D63 3.13869 -0.00000 0.00015 -0.00009 0.00007 3.13876 D64 0.00270 0.00001 0.00029 -0.00005 0.00025 0.00295 D65 3.13189 0.00000 0.00146 0.00032 0.00179 3.13367 D66 -0.01083 -0.00001 0.00137 0.00014 0.00151 -0.00932 D67 0.00065 0.00001 0.00004 0.00029 0.00033 0.00098 D68 -3.13245 0.00001 0.00009 0.00017 0.00026 -3.13219 D69 3.13668 0.00000 -0.00009 0.00025 0.00015 3.13684 D70 0.00358 0.00000 -0.00005 0.00013 0.00008 0.00366 D71 0.00512 0.00000 -0.00004 0.00004 -0.00000 0.00511 D72 -3.13245 0.00001 -0.00040 0.00014 -0.00026 -3.13271 D73 3.13816 0.00000 -0.00008 0.00015 0.00007 3.13823 D74 0.00059 0.00000 -0.00044 0.00025 -0.00019 0.00040 D75 -3.13787 0.00002 -0.00126 0.00049 -0.00076 -3.13863 D76 -1.06258 0.00001 -0.00128 0.00045 -0.00083 -1.06341 D77 1.07043 0.00000 -0.00133 0.00042 -0.00091 1.06952 D78 -0.81568 0.00011 0.02469 0.00147 0.02619 -0.78949 D79 1.27862 -0.00001 0.02478 -0.00037 0.02438 1.30300 D80 -2.93291 0.00007 0.02257 0.00055 0.02312 -2.90979 D81 2.32395 0.00001 0.02514 0.00051 0.02568 2.34963 D82 -1.86493 -0.00010 0.02524 -0.00134 0.02387 -1.84107 D83 0.20672 -0.00002 0.02303 -0.00042 0.02261 0.22933 D84 -0.00120 -0.00000 0.00018 -0.00014 0.00005 -0.00115 D85 3.13841 -0.00000 0.00007 -0.00019 -0.00012 3.13829 D86 -3.13827 -0.00002 0.00012 -0.00057 -0.00044 -3.13871 D87 0.00133 -0.00002 0.00001 -0.00062 -0.00061 0.00072 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.053622 0.001800 NO RMS Displacement 0.007482 0.001200 NO Predicted change in Energy=-2.331662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749549 -0.576093 0.972620 2 6 0 1.025638 -0.411169 2.285182 3 6 0 1.269817 -1.282546 3.349532 4 6 0 0.607424 -1.141266 4.561944 5 6 0 -0.329885 -0.124555 4.736096 6 7 0 -1.005321 0.041537 5.989283 7 6 0 -0.462759 1.037966 6.933413 8 6 0 0.757818 0.558149 7.689992 9 6 0 2.013860 1.096530 7.432203 10 6 0 3.142184 0.645724 8.139875 11 6 0 3.016685 -0.342623 9.102169 12 6 0 1.755036 -0.882436 9.364851 13 6 0 0.643933 -0.435608 8.670789 14 1 0 -0.336337 -0.846944 8.878653 15 1 0 1.651500 -1.649087 10.122626 16 1 0 3.879973 -0.693081 9.651114 17 8 0 4.311826 1.270551 7.776289 18 6 0 5.509645 0.892439 8.440858 19 1 0 6.299739 1.502433 8.008313 20 1 0 5.442572 1.089625 9.514491 21 1 0 5.733906 -0.165294 8.276161 22 8 0 2.162086 2.075250 6.489922 23 1 0 3.099784 2.310742 6.457645 24 1 0 -0.223770 1.938686 6.370830 25 1 0 -1.264906 1.260826 7.635021 26 6 0 -2.086726 -0.716973 6.369914 27 8 0 -2.592854 -0.608479 7.478876 28 6 0 -2.635111 -1.699788 5.352043 29 1 0 -2.731417 -1.260362 4.358861 30 1 0 -1.973691 -2.564658 5.263433 31 1 0 -3.605935 -2.036002 5.708336 32 6 0 -0.576172 0.754963 3.685861 33 6 0 0.094535 0.610115 2.476599 34 1 0 -0.112251 1.302784 1.668184 35 1 0 -1.298694 1.551886 3.818249 36 1 0 0.816617 -1.815869 5.383135 37 1 0 1.994409 -2.081347 3.230980 38 1 0 1.487254 0.217194 0.271427 39 1 0 2.833534 -0.555006 1.112861 40 1 0 1.503323 -1.532275 0.502360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508000 0.000000 3 C 2.525654 1.397055 0.000000 4 C 3.808820 2.427259 1.388765 0.000000 5 C 4.323387 2.815417 2.412996 1.393764 0.000000 6 N 5.756533 4.248541 3.727967 2.457085 1.433276 7 C 6.559767 5.091304 4.607690 3.393850 2.489441 8 C 6.884266 5.497570 4.742352 3.563049 3.220976 9 C 6.677854 5.453582 4.783493 3.901818 3.775339 10 C 7.402824 6.314603 5.492847 4.734969 4.922835 11 C 8.231021 7.102132 6.085051 5.201540 5.505423 12 C 8.397821 7.132729 6.048106 4.944889 5.132899 13 C 7.778427 6.397052 5.424465 4.169160 4.065327 14 H 8.181053 6.746758 5.774138 4.428464 4.205076 15 H 9.213226 7.959251 6.793735 5.680595 5.938416 16 H 8.936926 7.904661 6.846191 6.067133 6.496425 17 O 7.501017 6.616605 5.947125 5.465479 5.721414 18 C 8.489375 7.726452 6.973400 6.573713 6.989968 19 H 8.632814 8.014502 7.400032 7.160241 7.570100 20 H 9.453920 8.603755 7.813181 7.272087 7.591348 21 H 8.329799 7.623651 6.741514 6.405368 7.021629 22 O 6.135180 5.015340 4.683268 4.059563 3.758320 23 H 6.343693 5.396325 5.091254 4.660676 4.545001 24 H 6.273656 4.875998 4.662122 3.667296 2.634498 25 H 7.539813 6.054992 5.590973 4.326600 3.346238 26 C 6.623264 5.144450 4.550711 3.272190 2.471196 27 O 7.822331 6.332999 5.694390 4.362813 3.588600 28 C 6.298196 4.946439 4.408243 3.383820 2.859163 29 H 5.658083 4.374556 4.126635 3.347131 2.683229 30 H 6.018968 4.743783 3.978338 3.029899 2.989027 31 H 7.296543 5.984107 5.468511 4.457260 3.915531 32 C 3.813445 2.426430 2.769880 2.400855 1.391834 33 C 2.531425 1.395212 2.392795 2.771111 2.413545 34 H 2.735011 2.147816 3.379494 3.855536 3.390686 35 H 4.681632 3.406817 3.853694 3.382224 2.142776 36 H 4.675473 3.407960 2.150667 1.083147 2.143285 37 H 2.725057 2.150011 1.084975 2.139846 3.390686 38 H 1.090768 2.159430 3.430923 4.585635 4.832397 39 H 1.093223 2.159516 2.824397 4.146738 4.829113 40 H 1.093643 2.159518 2.867626 4.175613 4.823572 6 7 8 9 10 6 N 0.000000 7 C 1.476017 0.000000 8 C 2.503589 1.514082 0.000000 9 C 3.508629 2.527026 1.390665 0.000000 10 C 4.710826 3.821651 2.428016 1.406109 0.000000 11 C 5.100409 4.326206 2.812137 2.421902 1.385132 12 C 4.457326 3.810308 2.423815 2.778205 2.400003 13 C 3.184051 2.532718 1.400887 2.399634 2.773519 14 H 3.096029 2.711610 2.141116 3.375313 3.856677 15 H 5.196290 4.675620 3.404154 3.861100 3.379290 16 H 6.149372 5.407564 3.893511 3.407148 2.149553 17 O 5.742466 4.853987 3.625732 2.330092 1.375015 18 C 7.012777 6.161426 4.822386 3.644112 2.399235 19 H 7.718459 6.863128 5.630798 4.343435 3.274357 20 H 7.422998 6.444964 5.055510 4.011489 2.716322 21 H 7.119674 6.453639 5.062451 4.017861 2.719071 22 O 3.797248 2.857000 2.390341 1.366659 2.393006 23 H 4.713867 3.812877 3.174125 1.898238 2.367273 24 H 2.087002 1.088537 2.146995 2.615860 4.016331 25 H 2.064583 1.088742 2.142005 3.289138 4.478355 26 C 1.374647 2.456545 3.385259 4.607826 5.686054 27 O 2.271930 2.746928 3.554236 4.912336 5.907673 28 C 2.468705 3.836033 4.698538 5.810283 6.830122 29 H 2.707882 4.130066 5.155403 6.125196 7.240747 30 H 2.873473 4.248606 4.806376 5.831673 6.689741 31 H 3.340403 4.563951 5.449672 6.660823 7.657750 32 C 2.449265 3.261832 4.225083 4.567275 5.803131 33 C 3.724502 4.511855 5.255675 5.336517 6.431339 34 H 4.589142 5.283524 6.129738 6.147097 7.273641 35 H 2.660942 3.266060 4.495236 4.923517 6.262505 36 H 2.671485 3.490636 3.310741 3.756878 4.366613 37 H 4.594916 5.429162 5.327184 5.267785 5.731627 38 H 6.240006 6.989870 7.462134 7.233758 8.052012 39 H 6.234754 6.876186 6.986155 6.582820 7.135540 40 H 6.235103 7.199310 7.522480 7.429266 8.109327 11 12 13 14 15 11 C 0.000000 12 C 1.397196 0.000000 13 C 2.413440 1.384171 0.000000 14 H 3.398096 2.147438 1.083205 0.000000 15 H 2.147536 1.082911 2.143724 2.478386 0.000000 16 H 1.081401 2.152477 3.391060 4.289247 2.470296 17 O 2.457169 3.700818 4.143012 5.225362 4.594226 18 C 2.859643 4.254530 5.048934 6.114951 4.916602 19 H 3.921632 5.308683 6.015233 7.093277 6.000711 20 H 2.847151 4.184416 5.105400 6.127837 4.716206 21 H 2.845527 4.186997 5.112399 6.138037 4.719864 22 O 3.660640 4.144733 3.655869 4.526298 5.227611 23 H 3.747100 4.522895 4.297866 5.257299 5.586578 24 H 4.813017 4.564927 3.417600 3.749878 5.519486 25 H 4.801624 4.087289 2.755788 2.617547 4.812608 26 C 5.800877 4.874030 3.581856 3.061785 5.378292 27 O 5.845741 4.747220 3.453596 2.666104 5.107526 28 C 6.917235 6.003672 4.833669 4.295193 6.413740 29 H 7.508788 6.732832 5.537683 5.131846 7.251348 30 H 6.676615 5.792659 4.795297 4.324498 6.131234 31 H 7.631824 6.590965 5.422062 4.706914 6.875775 32 C 6.591639 6.353465 5.268360 5.439551 7.223151 33 C 7.303757 7.241063 6.305820 6.579892 8.123415 34 H 8.231753 8.215877 7.254675 7.527444 9.126990 35 H 7.080358 6.783508 5.592054 5.682271 7.661268 36 H 4.565300 4.195948 3.569819 3.806148 4.815352 37 H 6.207985 6.254523 5.841555 6.233164 6.913698 38 H 8.979676 9.163583 8.466796 8.862405 10.027767 39 H 7.994229 8.328607 7.869618 8.392904 9.152599 40 H 8.812620 8.889848 8.286403 8.603273 9.622116 16 17 18 19 20 16 H 0.000000 17 O 2.749057 0.000000 18 C 2.575737 1.421053 0.000000 19 H 3.657095 2.014796 1.087860 0.000000 20 H 2.374536 2.081506 1.093649 1.781494 0.000000 21 H 2.367725 2.081786 1.093717 1.781354 1.786941 22 O 4.539596 2.631285 4.051092 4.444525 4.569581 23 H 4.453077 2.071199 3.428141 3.646594 4.040309 24 H 5.875982 4.795138 6.184795 6.740017 6.535361 25 H 5.861072 5.578529 6.832248 7.577702 6.967925 26 C 6.809431 6.846139 8.036409 8.828529 8.357183 27 O 6.828123 7.161970 8.296303 9.155024 8.461404 28 C 7.870311 7.934722 9.088315 9.856041 9.505565 29 H 8.487652 8.227491 9.445229 10.124886 9.945706 30 H 7.551154 7.780166 8.834470 9.619004 9.296571 31 H 8.566665 8.826135 9.956718 10.767209 10.302031 32 C 7.585400 6.394525 7.724381 8.156007 8.385118 33 C 8.215932 6.805030 8.060739 8.360661 8.852308 34 H 9.145956 7.542045 8.811539 9.019463 9.615926 35 H 8.116698 6.871910 8.255717 8.677284 8.837733 36 H 5.372192 5.241150 6.221664 6.925844 6.849048 37 H 6.833796 6.104545 6.952922 7.362218 7.837564 38 H 9.722770 8.087690 9.131002 9.201699 10.091577 39 H 8.603248 7.065357 7.934495 7.987170 8.949820 40 H 9.489596 8.285744 9.216811 9.410334 10.178927 21 22 23 24 25 21 H 0.000000 22 O 4.579147 0.000000 23 H 4.046770 0.967356 0.000000 24 H 6.599312 2.392726 3.345441 0.000000 25 H 7.171348 3.703891 4.641019 1.772466 0.000000 26 C 8.068483 5.085599 6.006218 3.243938 2.487484 27 O 8.376575 5.548863 6.478495 3.650805 2.298288 28 C 8.996976 6.209572 7.084895 4.482297 3.981795 29 H 9.391810 6.293973 7.152663 4.535441 4.386373 30 H 8.616293 6.335430 7.136933 4.956678 4.556438 31 H 9.865389 7.126243 8.026351 5.260806 4.479018 32 C 7.857149 4.135695 4.859618 2.955409 4.040558 33 C 8.126419 4.746383 5.269951 4.126918 5.374088 34 H 8.944169 5.386880 5.854237 4.746756 6.077295 35 H 8.501713 4.403265 5.185449 2.796559 3.828002 36 H 5.939168 4.263341 4.836976 4.019282 4.343935 37 H 6.565740 5.284517 5.560905 5.562341 6.417852 38 H 9.069515 6.525141 6.726997 6.564591 7.930074 39 H 7.738016 6.023444 6.070429 6.573571 7.914102 40 H 8.955358 7.021333 7.265183 7.033446 8.144897 26 27 28 29 30 26 C 0.000000 27 O 1.223819 0.000000 28 C 1.517469 2.390849 0.000000 29 H 2.180649 3.190399 1.090312 0.000000 30 H 2.156621 3.019633 1.092395 1.758860 0.000000 31 H 2.117904 2.489772 1.087421 1.785352 1.772467 32 C 3.413577 4.506988 3.611259 3.026474 3.932133 33 C 4.655853 5.807737 4.588551 3.876545 4.703530 34 H 5.484910 6.600793 5.380621 4.546372 5.598919 35 H 3.504242 4.443221 3.835612 3.202140 4.414761 36 H 3.257408 4.180241 3.453819 3.734471 2.891510 37 H 5.326358 6.423157 5.106559 4.927430 4.484448 38 H 7.130046 8.323241 6.817725 6.057019 6.681091 39 H 7.202208 8.365087 7.013363 6.480950 6.661483 40 H 6.926858 8.142717 6.377627 5.734070 5.985254 31 32 33 34 35 31 H 0.000000 32 C 4.589047 0.000000 33 C 5.580282 1.390376 0.000000 34 H 6.298901 2.141578 1.084475 0.000000 35 H 4.665698 1.083814 2.151289 2.468295 0.000000 36 H 4.439953 3.380795 3.854187 4.938589 4.273779 37 H 6.123986 3.854796 3.379731 4.281669 4.938602 38 H 7.783152 4.025579 2.637582 2.384922 4.703494 39 H 8.048509 4.467934 3.274050 3.526671 5.369676 40 H 7.311665 4.437391 3.236068 3.465080 5.325267 36 37 38 39 40 36 H 0.000000 37 H 2.467680 0.000000 38 H 5.541901 3.781462 0.000000 39 H 4.888044 2.742312 1.765438 0.000000 40 H 4.936999 2.826307 1.764718 1.759894 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.614482 3.657515 0.628655 2 6 0 2.981081 2.319316 0.342138 3 6 0 2.143484 1.710497 1.279972 4 6 0 1.556544 0.477436 1.027528 5 6 0 1.804164 -0.185893 -0.172997 6 7 0 1.188656 -1.450006 -0.451287 7 6 0 -0.043649 -1.448123 -1.263721 8 6 0 -1.282502 -1.050166 -0.489566 9 6 0 -1.913353 0.165749 -0.729416 10 6 0 -3.063880 0.527351 -0.006456 11 6 0 -3.582516 -0.323166 0.955952 12 6 0 -2.951960 -1.546648 1.196048 13 6 0 -1.821692 -1.903982 0.481390 14 1 0 -1.336089 -2.855586 0.660200 15 1 0 -3.359527 -2.218126 1.941503 16 1 0 -4.467775 -0.052022 1.514722 17 8 0 -3.574650 1.755820 -0.353793 18 6 0 -4.744536 2.209465 0.313264 19 1 0 -4.973685 3.185045 -0.110024 20 1 0 -5.584031 1.530197 0.140322 21 1 0 -4.570438 2.310098 1.388336 22 8 0 -1.422340 1.019920 -1.676546 23 1 0 -1.991679 1.801894 -1.688688 24 1 0 0.107405 -0.770101 -2.101803 25 1 0 -0.158880 -2.461665 -1.644265 26 6 0 1.656118 -2.642816 0.047048 27 8 0 1.063656 -3.697110 -0.140533 28 6 0 2.947711 -2.601634 0.842537 29 1 0 3.713965 -1.993369 0.361237 30 1 0 2.770639 -2.178820 1.834103 31 1 0 3.298154 -3.624848 0.955258 32 6 0 2.630521 0.413960 -1.118782 33 6 0 3.210653 1.650915 -0.860839 34 1 0 3.854308 2.101945 -1.608077 35 1 0 2.820652 -0.094057 -2.057090 36 1 0 0.898368 0.023375 1.758172 37 1 0 1.941536 2.211299 2.221027 38 1 0 4.189656 4.016332 -0.225863 39 1 0 2.858431 4.411127 0.864436 40 1 0 4.291054 3.599622 1.485949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3901819 0.2305234 0.1661376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.2628554456 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.58D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.95D-07 NBFU= 678 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000159 0.000030 0.000593 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965286633 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0041 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 0.000014406 -0.000014560 -0.000010555 2 6 -0.000032832 0.000046787 -0.000042944 3 6 0.000049172 -0.000034411 0.000021924 4 6 -0.000032088 -0.000033741 0.000017428 5 6 0.000005464 0.000063538 -0.000013190 6 7 0.000000602 0.000048674 -0.000057301 7 6 0.000064156 0.000139212 0.000079405 8 6 -0.000082589 -0.000083949 -0.000019666 9 6 -0.000025392 -0.000002261 0.000020334 10 6 0.000052497 0.000029044 0.000039241 11 6 0.000063960 0.000023215 -0.000020664 12 6 -0.000093411 -0.000015659 -0.000021907 13 6 0.000026255 -0.000065245 0.000093404 14 1 0.000010589 0.000032905 -0.000011543 15 1 0.000020578 0.000007331 0.000001617 16 1 -0.000035260 -0.000012798 -0.000002560 17 8 -0.000001140 -0.000042000 -0.000005003 18 6 -0.000006970 0.000028486 -0.000024594 19 1 0.000003381 0.000000067 0.000013761 20 1 0.000004348 -0.000005722 -0.000009843 21 1 0.000002737 0.000008302 0.000001421 22 8 0.000024385 0.000052687 0.000005436 23 1 0.000007341 0.000002686 -0.000030480 24 1 0.000000277 -0.000049684 -0.000006520 25 1 -0.000008138 0.000007500 -0.000019307 26 6 0.000053599 -0.000151587 0.000072088 27 8 -0.000024955 0.000014900 -0.000133521 28 6 -0.000019404 -0.000025464 0.000016520 29 1 -0.000035234 0.000015241 0.000029407 30 1 -0.000024570 0.000008443 0.000003800 31 1 -0.000019754 0.000004154 0.000002023 32 6 -0.000024545 -0.000010106 0.000057709 33 6 0.000037094 -0.000018919 -0.000051723 34 1 -0.000009575 -0.000002693 0.000012243 35 1 0.000024021 0.000009524 -0.000010072 36 1 0.000028738 0.000011027 -0.000017148 37 1 -0.000005192 0.000009959 0.000010796 38 1 0.000002505 -0.000002173 0.000005426 39 1 -0.000012415 -0.000004243 0.000001342 40 1 -0.000002643 0.000011533 0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151587 RMS 0.000038794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184584 RMS 0.000030971 Search for a local minimum. Step number 24 out of a maximum of 206 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 20 21 22 23 24 DE= 2.15D-05 DEPred=-2.33D-06 R=-9.24D+00 Trust test=-9.24D+00 RLast= 6.25D-02 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 ITU= 0 1 1 0 Eigenvalues --- 0.00042 0.00167 0.00365 0.00622 0.00687 Eigenvalues --- 0.00974 0.01478 0.01645 0.01842 0.01912 Eigenvalues --- 0.01940 0.02068 0.02436 0.02615 0.02686 Eigenvalues --- 0.02711 0.02776 0.02819 0.02828 0.02838 Eigenvalues --- 0.02839 0.02842 0.02848 0.02850 0.02854 Eigenvalues --- 0.02861 0.02892 0.02905 0.04220 0.06485 Eigenvalues --- 0.06759 0.06881 0.07073 0.07128 0.07303 Eigenvalues --- 0.10072 0.10131 0.10682 0.13508 0.15357 Eigenvalues --- 0.15720 0.15760 0.15908 0.15992 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16009 0.16022 0.16049 0.16084 0.16363 Eigenvalues --- 0.16507 0.21986 0.22140 0.22352 0.23022 Eigenvalues --- 0.23217 0.24031 0.24417 0.24794 0.24901 Eigenvalues --- 0.24978 0.25085 0.25126 0.25707 0.26825 Eigenvalues --- 0.27680 0.30125 0.30738 0.31297 0.31925 Eigenvalues --- 0.31986 0.32013 0.32061 0.32148 0.32169 Eigenvalues --- 0.32191 0.32211 0.32231 0.32328 0.32538 Eigenvalues --- 0.32871 0.33258 0.33318 0.33348 0.33457 Eigenvalues --- 0.33504 0.33885 0.35000 0.37988 0.40916 Eigenvalues --- 0.43225 0.43700 0.47079 0.49706 0.50211 Eigenvalues --- 0.50271 0.50503 0.50884 0.51215 0.52465 Eigenvalues --- 0.53388 0.55169 0.56209 0.56330 0.56541 Eigenvalues --- 0.56647 0.56752 0.57303 1.01734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.88318961D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 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 DidBck=T Rises=T En-DIIS coefs: 0.17350 0.00000 0.82650 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00800793 RMS(Int)= 0.00006794 Iteration 2 RMS(Cart)= 0.00007045 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84971 0.00000 0.00006 -0.00009 -0.00003 2.84967 R2 2.06125 -0.00001 0.00002 -0.00004 -0.00002 2.06123 R3 2.06589 -0.00001 0.00003 -0.00008 -0.00005 2.06584 R4 2.06669 -0.00001 -0.00000 -0.00003 -0.00003 2.06665 R5 2.64005 0.00005 -0.00006 0.00025 0.00019 2.64024 R6 2.63657 -0.00002 0.00002 -0.00016 -0.00014 2.63643 R7 2.62438 0.00002 0.00000 -0.00001 -0.00001 2.62437 R8 2.05030 -0.00001 0.00001 -0.00005 -0.00004 2.05027 R9 2.63383 0.00003 -0.00010 0.00030 0.00020 2.63404 R10 2.04685 -0.00001 -0.00002 -0.00003 -0.00005 2.04680 R11 2.70850 0.00003 0.00036 -0.00032 0.00003 2.70853 R12 2.63018 -0.00001 -0.00002 -0.00009 -0.00011 2.63007 R13 2.78927 0.00010 -0.00099 0.00157 0.00058 2.78985 R14 2.59771 0.00013 0.00039 -0.00032 0.00007 2.59778 R15 2.86120 0.00000 0.00016 -0.00026 -0.00011 2.86109 R16 2.05704 -0.00004 0.00009 -0.00023 -0.00013 2.05690 R17 2.05742 -0.00000 0.00024 -0.00028 -0.00005 2.05738 R18 2.62798 0.00005 0.00057 -0.00070 -0.00013 2.62785 R19 2.64729 0.00004 -0.00116 0.00159 0.00043 2.64773 R20 2.65716 0.00001 -0.00087 0.00124 0.00037 2.65753 R21 2.58261 0.00006 0.00026 -0.00023 0.00002 2.58263 R22 2.61752 0.00001 0.00084 -0.00116 -0.00032 2.61720 R23 2.59840 0.00001 0.00006 -0.00016 -0.00010 2.59830 R24 2.64032 0.00007 -0.00078 0.00120 0.00043 2.64075 R25 2.04355 -0.00003 -0.00007 0.00004 -0.00003 2.04352 R26 2.61570 -0.00003 0.00079 -0.00118 -0.00039 2.61532 R27 2.04641 -0.00001 0.00000 -0.00003 -0.00002 2.04638 R28 2.04696 -0.00002 0.00013 -0.00022 -0.00010 2.04686 R29 2.68540 -0.00002 -0.00014 0.00013 -0.00001 2.68539 R30 2.05576 -0.00000 0.00004 -0.00006 -0.00002 2.05573 R31 2.06670 -0.00001 0.00004 -0.00009 -0.00005 2.06665 R32 2.06683 -0.00001 0.00002 -0.00004 -0.00002 2.06680 R33 1.82804 0.00001 0.00001 0.00000 0.00001 1.82805 R34 2.31268 -0.00011 -0.00041 0.00044 0.00003 2.31271 R35 2.86760 -0.00000 -0.00010 0.00008 -0.00002 2.86758 R36 2.06039 -0.00002 0.00039 -0.00020 0.00019 2.06058 R37 2.06433 -0.00002 -0.00032 -0.00001 -0.00033 2.06400 R38 2.05493 0.00002 0.00003 -0.00001 0.00002 2.05495 R39 2.62743 0.00005 0.00001 0.00017 0.00019 2.62761 R40 2.04811 -0.00001 -0.00001 -0.00001 -0.00002 2.04809 R41 2.04936 -0.00001 -0.00000 -0.00002 -0.00002 2.04934 A1 1.94395 -0.00000 0.00000 -0.00002 -0.00001 1.94394 A2 1.94145 -0.00000 0.00004 -0.00009 -0.00005 1.94140 A3 1.94100 -0.00000 -0.00004 0.00001 -0.00003 1.94097 A4 1.88270 0.00000 -0.00003 0.00009 0.00005 1.88275 A5 1.88105 0.00000 0.00004 -0.00004 0.00000 1.88105 A6 1.87053 0.00000 -0.00001 0.00005 0.00004 1.87057 A7 2.10714 -0.00001 -0.00003 -0.00004 -0.00007 2.10708 A8 2.11745 0.00002 -0.00007 0.00020 0.00012 2.11757 A9 2.05859 -0.00001 0.00010 -0.00016 -0.00006 2.05853 A10 2.11565 -0.00000 0.00005 -0.00005 -0.00001 2.11564 A11 2.08598 0.00001 -0.00000 0.00007 0.00007 2.08604 A12 2.08154 -0.00001 -0.00004 -0.00002 -0.00006 2.08148 A13 2.09908 0.00001 -0.00024 0.00034 0.00009 2.09918 A14 2.10180 -0.00003 0.00051 -0.00083 -0.00032 2.10148 A15 2.08229 0.00002 -0.00026 0.00049 0.00023 2.08251 A16 2.10680 -0.00001 -0.00073 0.00086 0.00012 2.10692 A17 2.07794 -0.00001 0.00034 -0.00051 -0.00017 2.07776 A18 2.09803 0.00002 0.00040 -0.00035 0.00005 2.09808 A19 2.05362 -0.00001 -0.00128 0.00147 0.00022 2.05384 A20 2.15183 0.00003 0.00153 -0.00185 -0.00029 2.15154 A21 2.07665 -0.00002 0.00023 -0.00022 0.00004 2.07669 A22 1.98452 0.00001 -0.00009 0.00009 -0.00000 1.98452 A23 1.88464 -0.00002 0.00113 -0.00178 -0.00065 1.88399 A24 1.85414 -0.00001 0.00002 -0.00014 -0.00012 1.85402 A25 1.92143 -0.00000 0.00016 -0.00027 -0.00011 1.92132 A26 1.91431 0.00002 -0.00059 0.00122 0.00062 1.91493 A27 1.90227 0.00001 -0.00065 0.00091 0.00026 1.90252 A28 2.10923 -0.00010 0.00040 -0.00107 -0.00067 2.10856 A29 2.10495 0.00010 -0.00043 0.00113 0.00070 2.10565 A30 2.06899 -0.00000 0.00002 -0.00005 -0.00003 2.06896 A31 2.10290 0.00002 -0.00000 0.00011 0.00011 2.10301 A32 2.09788 0.00000 -0.00023 0.00028 0.00005 2.09793 A33 2.08239 -0.00003 0.00023 -0.00039 -0.00015 2.08224 A34 2.10100 -0.00003 -0.00004 -0.00008 -0.00012 2.10088 A35 1.98649 -0.00004 0.00005 -0.00017 -0.00012 1.98636 A36 2.19570 0.00007 -0.00001 0.00025 0.00024 2.19594 A37 2.08072 0.00001 0.00005 -0.00003 0.00001 2.08073 A38 2.10781 0.00002 -0.00046 0.00083 0.00036 2.10818 A39 2.09464 -0.00003 0.00042 -0.00080 -0.00038 2.09426 A40 2.10117 0.00002 -0.00023 0.00038 0.00015 2.10131 A41 2.08451 -0.00003 0.00064 -0.00110 -0.00046 2.08405 A42 2.09748 0.00001 -0.00041 0.00072 0.00031 2.09779 A43 2.11157 -0.00002 0.00021 -0.00033 -0.00012 2.11145 A44 2.06838 -0.00001 0.00101 -0.00142 -0.00042 2.06796 A45 2.10323 0.00003 -0.00122 0.00176 0.00054 2.10377 A46 2.06286 0.00008 0.00072 -0.00070 0.00002 2.06288 A47 1.85151 0.00001 0.00004 0.00001 0.00005 1.85157 A48 1.93846 0.00000 0.00016 -0.00021 -0.00005 1.93841 A49 1.93878 0.00000 0.00005 -0.00003 0.00002 1.93880 A50 1.91110 -0.00001 -0.00015 0.00013 -0.00002 1.91109 A51 1.91079 -0.00000 -0.00008 0.00010 0.00002 1.91081 A52 1.91216 -0.00000 -0.00002 0.00000 -0.00002 1.91214 A53 1.87809 0.00004 0.00043 -0.00045 -0.00002 1.87807 A54 2.12625 -0.00005 -0.00015 0.00015 0.00000 2.12626 A55 2.04422 0.00018 0.00099 -0.00077 0.00022 2.04443 A56 2.11271 -0.00014 -0.00084 0.00061 -0.00023 2.11248 A57 1.96265 -0.00002 -0.00375 0.00140 -0.00236 1.96030 A58 1.92663 0.00003 0.00318 -0.00071 0.00247 1.92910 A59 1.87874 -0.00001 0.00069 -0.00090 -0.00021 1.87853 A60 1.87410 0.00002 0.00042 -0.00032 0.00010 1.87420 A61 1.92220 -0.00001 -0.00221 0.00105 -0.00116 1.92104 A62 1.89900 -0.00000 0.00181 -0.00055 0.00127 1.90027 A63 2.10028 0.00001 -0.00019 0.00031 0.00013 2.10040 A64 2.08339 0.00001 0.00013 -0.00007 0.00007 2.08345 A65 2.09951 -0.00002 0.00005 -0.00025 -0.00019 2.09932 A66 2.11473 0.00001 -0.00005 0.00007 0.00002 2.11475 A67 2.08577 0.00001 -0.00002 0.00015 0.00013 2.08590 A68 2.08268 -0.00002 0.00007 -0.00022 -0.00015 2.08253 D1 -3.08428 0.00000 -0.00173 0.00278 0.00104 -3.08324 D2 0.05783 0.00000 -0.00164 0.00252 0.00088 0.05871 D3 -0.98329 0.00001 -0.00175 0.00281 0.00107 -0.98222 D4 2.15883 0.00000 -0.00165 0.00255 0.00090 2.15973 D5 1.10031 0.00001 -0.00175 0.00282 0.00107 1.10138 D6 -2.04076 0.00000 -0.00166 0.00256 0.00090 -2.03986 D7 -3.13984 0.00001 0.00035 0.00016 0.00051 -3.13933 D8 0.00845 0.00001 -0.00038 0.00059 0.00021 0.00866 D9 0.00125 0.00001 0.00026 0.00041 0.00067 0.00192 D10 -3.13365 0.00001 -0.00047 0.00084 0.00037 -3.13328 D11 3.13569 -0.00000 0.00018 -0.00015 0.00002 3.13571 D12 -0.00374 -0.00000 -0.00033 0.00036 0.00004 -0.00371 D13 -0.00539 -0.00000 0.00027 -0.00041 -0.00014 -0.00553 D14 3.13836 -0.00000 -0.00024 0.00011 -0.00013 3.13823 D15 0.00945 -0.00001 -0.00054 -0.00018 -0.00072 0.00873 D16 -3.12688 0.00000 -0.00076 0.00037 -0.00039 -3.12727 D17 -3.13881 -0.00000 0.00019 -0.00061 -0.00042 -3.13923 D18 0.00804 0.00001 -0.00003 -0.00006 -0.00009 0.00795 D19 -3.12623 -0.00001 0.00012 0.00001 0.00013 -3.12610 D20 -0.01587 -0.00000 0.00027 -0.00005 0.00022 -0.01565 D21 0.01016 -0.00002 0.00034 -0.00054 -0.00020 0.00996 D22 3.12052 -0.00001 0.00050 -0.00061 -0.00011 3.12041 D23 1.68670 -0.00000 -0.01396 0.00998 -0.00399 1.68272 D24 -1.40418 -0.00000 -0.02735 0.02388 -0.00347 -1.40765 D25 -1.42330 -0.00000 -0.01412 0.01005 -0.00407 -1.42737 D26 1.76900 -0.00000 -0.02751 0.02395 -0.00356 1.76544 D27 0.01179 0.00001 0.00025 0.00005 0.00030 0.01209 D28 -3.13379 0.00001 0.00017 0.00050 0.00067 -3.13313 D29 3.12231 0.00001 0.00039 0.00001 0.00039 3.12271 D30 -0.02327 0.00001 0.00030 0.00046 0.00076 -0.02251 D31 -1.36418 0.00001 -0.00118 0.00148 0.00029 -1.36389 D32 0.77339 -0.00001 -0.00021 -0.00010 -0.00032 0.77307 D33 2.81192 -0.00001 -0.00041 0.00001 -0.00040 2.81152 D34 1.72896 0.00001 0.01164 -0.01185 -0.00021 1.72875 D35 -2.41666 -0.00000 0.01261 -0.01343 -0.00082 -2.41747 D36 -0.37813 -0.00001 0.01242 -0.01332 -0.00090 -0.37903 D37 3.06262 0.00002 0.01193 -0.01279 -0.00087 3.06175 D38 -0.08146 -0.00004 0.01153 -0.01506 -0.00353 -0.08500 D39 -0.02763 0.00002 -0.00160 0.00124 -0.00036 -0.02799 D40 3.11147 -0.00004 -0.00200 -0.00103 -0.00302 3.10845 D41 1.91955 -0.00001 0.00955 -0.00443 0.00512 1.92467 D42 -1.22703 -0.00001 0.00894 -0.00434 0.00460 -1.22243 D43 -0.19762 0.00002 0.00803 -0.00198 0.00604 -0.19158 D44 2.93899 0.00001 0.00742 -0.00189 0.00552 2.94451 D45 -2.29068 0.00000 0.00910 -0.00370 0.00541 -2.28527 D46 0.84593 -0.00000 0.00849 -0.00361 0.00489 0.85081 D47 3.14102 0.00001 -0.00156 0.00225 0.00068 -3.14148 D48 0.00417 0.00001 -0.00212 0.00284 0.00072 0.00489 D49 0.00431 0.00001 -0.00096 0.00216 0.00119 0.00551 D50 -3.13254 0.00001 -0.00152 0.00275 0.00123 -3.13131 D51 3.13877 -0.00001 0.00106 -0.00159 -0.00053 3.13824 D52 -0.00652 -0.00001 0.00019 -0.00061 -0.00041 -0.00693 D53 -0.00770 -0.00002 0.00047 -0.00151 -0.00104 -0.00874 D54 3.13020 -0.00001 -0.00040 -0.00052 -0.00092 3.12928 D55 0.00165 -0.00000 0.00074 -0.00123 -0.00049 0.00115 D56 -3.14127 -0.00001 0.00172 -0.00305 -0.00133 3.14059 D57 3.13854 -0.00000 0.00128 -0.00181 -0.00053 3.13801 D58 -0.00437 -0.00001 0.00227 -0.00364 -0.00136 -0.00574 D59 -3.13730 0.00002 -0.00827 0.01266 0.00439 -3.13291 D60 0.00898 0.00002 -0.00882 0.01324 0.00443 0.01340 D61 -0.00432 -0.00001 0.00001 -0.00040 -0.00039 -0.00471 D62 -3.14013 -0.00000 -0.00042 0.00026 -0.00016 -3.14030 D63 3.13876 -0.00000 -0.00110 0.00165 0.00055 3.13931 D64 0.00295 0.00000 -0.00153 0.00231 0.00078 0.00373 D65 3.13367 -0.00000 0.00294 -0.00533 -0.00239 3.13129 D66 -0.00932 -0.00001 0.00399 -0.00726 -0.00327 -0.01260 D67 0.00098 0.00001 -0.00051 0.00106 0.00055 0.00153 D68 -3.13219 0.00001 -0.00049 0.00108 0.00059 -3.13160 D69 3.13684 0.00000 -0.00008 0.00041 0.00033 3.13716 D70 0.00366 0.00000 -0.00007 0.00043 0.00037 0.00403 D71 0.00511 0.00001 0.00027 -0.00010 0.00017 0.00529 D72 -3.13271 0.00000 0.00115 -0.00110 0.00006 -3.13266 D73 3.13823 0.00000 0.00026 -0.00013 0.00013 3.13835 D74 0.00040 0.00000 0.00114 -0.00113 0.00001 0.00041 D75 -3.13863 0.00001 -0.00219 0.00479 0.00260 -3.13603 D76 -1.06341 0.00001 -0.00226 0.00484 0.00259 -1.06082 D77 1.06952 0.00001 -0.00214 0.00468 0.00254 1.07206 D78 -0.78949 -0.00000 -0.04960 0.02586 -0.02374 -0.81323 D79 1.30300 0.00003 -0.04938 0.02590 -0.02348 1.27952 D80 -2.90979 0.00003 -0.04497 0.02429 -0.02068 -2.93047 D81 2.34963 -0.00006 -0.05000 0.02362 -0.02638 2.32325 D82 -1.84107 -0.00003 -0.04978 0.02365 -0.02612 -1.86719 D83 0.22933 -0.00002 -0.04536 0.02205 -0.02331 0.20602 D84 -0.00115 -0.00001 -0.00052 0.00018 -0.00035 -0.00149 D85 3.13829 -0.00001 -0.00002 -0.00034 -0.00036 3.13793 D86 -3.13871 -0.00001 -0.00044 -0.00027 -0.00072 -3.13943 D87 0.00072 -0.00001 0.00006 -0.00079 -0.00073 -0.00001 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.050672 0.001800 NO RMS Displacement 0.008010 0.001200 NO Predicted change in Energy=-6.502041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748014 -0.581328 0.971713 2 6 0 1.024825 -0.414555 2.284417 3 6 0 1.271724 -1.282827 3.350806 4 6 0 0.609616 -1.140256 4.563217 5 6 0 -0.329573 -0.124870 4.735826 6 7 0 -1.004668 0.042709 5.989020 7 6 0 -0.460538 1.038663 6.933228 8 6 0 0.759416 0.557242 7.689680 9 6 0 2.014768 1.098697 7.435368 10 6 0 3.143468 0.646417 8.141883 11 6 0 3.018636 -0.345993 9.099832 12 6 0 1.757241 -0.888279 9.359829 13 6 0 0.646076 -0.440306 8.667014 14 1 0 -0.333978 -0.853198 8.872522 15 1 0 1.654620 -1.657806 10.114790 16 1 0 3.881802 -0.697997 9.647942 17 8 0 4.312493 1.273683 7.780726 18 6 0 5.510091 0.896613 8.446271 19 1 0 6.299293 1.510425 8.017543 20 1 0 5.440304 1.089720 9.520445 21 1 0 5.737715 -0.159864 8.278236 22 8 0 2.162288 2.081993 6.497735 23 1 0 3.100275 2.316212 6.464470 24 1 0 -0.220033 1.938429 6.369903 25 1 0 -1.262595 1.263107 7.634393 26 6 0 -2.086943 -0.714523 6.369861 27 8 0 -2.592482 -0.605721 7.479080 28 6 0 -2.639477 -1.693840 5.350878 29 1 0 -2.758231 -1.242852 4.365230 30 1 0 -1.969811 -2.549489 5.239696 31 1 0 -3.600674 -2.044819 5.718875 32 6 0 -0.578048 0.751767 3.683780 33 6 0 0.091944 0.605309 2.474202 34 1 0 -0.117001 1.295695 1.664406 35 1 0 -1.301480 1.548061 3.814903 36 1 0 0.820863 -1.812736 5.385589 37 1 0 1.997989 -2.080302 3.233773 38 1 0 1.484323 0.210220 0.269099 39 1 0 2.832038 -0.558730 1.111216 40 1 0 1.502529 -1.538729 0.503594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507982 0.000000 3 C 2.525676 1.397155 0.000000 4 C 3.808838 2.427337 1.388759 0.000000 5 C 4.323571 2.815620 2.413151 1.393871 0.000000 6 N 5.756739 4.248766 3.728160 2.457281 1.433294 7 C 6.560620 5.092110 4.606929 3.392619 2.489886 8 C 6.885111 5.498336 4.740690 3.560718 3.221246 9 C 6.683747 5.459140 4.786169 3.903410 3.778965 10 C 7.407157 6.318561 5.493616 4.734918 4.925253 11 C 8.230199 7.101398 6.081172 5.197606 5.504902 12 C 8.393735 7.128976 6.041502 4.938423 5.130203 13 C 7.775076 6.393876 5.418795 4.163221 4.062712 14 H 8.175047 6.741059 5.766472 4.420733 4.200325 15 H 9.206703 7.953430 6.785182 5.672729 5.934658 16 H 8.935525 7.903427 6.841670 6.062774 6.495617 17 O 7.508680 6.623316 5.950312 5.467245 5.725045 18 C 8.497443 7.733383 6.976924 6.575834 6.993747 19 H 8.644842 8.024605 7.406561 7.164558 7.575336 20 H 9.460773 8.609262 7.814761 7.272032 7.593371 21 H 8.335503 7.629028 6.744308 6.407803 7.025801 22 O 6.148318 5.027785 4.692364 4.066453 3.766157 23 H 6.355684 5.407164 5.098194 4.665331 4.550928 24 H 6.273981 4.876208 4.660126 3.664797 2.634276 25 H 7.540359 6.055500 5.590498 4.325905 3.346446 26 C 6.623039 5.144311 4.551737 3.273629 2.471055 27 O 7.822169 6.332928 5.695015 4.363647 3.588512 28 C 6.298003 4.946398 4.412109 3.388727 2.859302 29 H 5.679773 4.396290 4.155862 3.375222 2.699186 30 H 5.992625 4.717992 3.959783 3.016124 2.970361 31 H 7.299713 5.987361 5.470707 4.458735 3.918251 32 C 3.813530 2.426463 2.769856 2.400772 1.391774 33 C 2.531432 1.395137 2.392775 2.771094 2.413666 34 H 2.735200 2.147821 3.379538 3.855507 3.390695 35 H 4.681607 3.406749 3.853659 3.382205 2.142756 36 H 4.675283 3.407899 2.150446 1.083121 2.143498 37 H 2.725128 2.150125 1.084954 2.139787 3.390785 38 H 1.090755 2.159396 3.430934 4.585667 4.832614 39 H 1.093197 2.159446 2.823944 4.146522 4.829267 40 H 1.093625 2.159468 2.867992 4.175717 4.823628 6 7 8 9 10 6 N 0.000000 7 C 1.476324 0.000000 8 C 2.503794 1.514026 0.000000 9 C 3.510559 2.526438 1.390596 0.000000 10 C 4.712358 3.821461 2.428198 1.406302 0.000000 11 C 5.100511 4.326210 2.812194 2.421843 1.384964 12 C 4.456146 3.810517 2.423754 2.778119 2.400064 13 C 3.182752 2.533369 1.401117 2.399750 2.773751 14 H 3.093066 2.712198 2.141020 3.375191 3.856852 15 H 5.194761 4.676235 3.404260 3.861000 3.379124 16 H 6.149305 5.407548 3.893547 3.407259 2.149604 17 O 5.744364 4.853382 3.625733 2.330115 1.374961 18 C 7.014935 6.160997 4.822501 3.644180 2.399198 19 H 7.721201 6.862479 5.630834 4.343455 3.274324 20 H 7.423265 6.443310 5.054300 4.010228 2.715218 21 H 7.123291 6.454754 5.064001 4.019296 2.720073 22 O 3.800932 2.856117 2.390324 1.366670 2.393077 23 H 4.716506 3.811988 3.174072 1.898239 2.367233 24 H 2.086740 1.088466 2.146814 2.614326 4.015264 25 H 2.064741 1.088717 2.142389 3.287514 4.477861 26 C 1.374685 2.456875 3.385420 4.609458 5.687655 27 O 2.271980 2.747205 3.554160 4.912606 5.908323 28 C 2.468891 3.836428 4.699983 5.814237 6.834395 29 H 2.713732 4.132713 5.163928 6.139228 7.256893 30 H 2.865742 4.245090 4.806546 5.831561 6.691945 31 H 3.342155 4.565410 5.446575 6.660423 7.654879 32 C 2.449265 3.264205 4.227753 4.573562 5.808224 33 C 3.724651 4.513972 5.258236 5.343580 6.437087 34 H 4.589141 5.286262 6.133299 6.155262 7.280792 35 H 2.661009 3.269652 4.499213 4.930233 6.268435 36 H 2.671959 3.488216 3.305966 3.755455 4.363380 37 H 4.595053 5.427547 5.324079 5.268749 5.730328 38 H 6.240243 6.991381 7.463976 7.240592 8.057527 39 H 6.234983 6.876667 6.986941 6.588618 7.140003 40 H 6.235133 7.199776 7.522310 7.434238 8.112398 11 12 13 14 15 11 C 0.000000 12 C 1.397423 0.000000 13 C 2.413559 1.383966 0.000000 14 H 3.398375 2.147533 1.083153 0.000000 15 H 2.147449 1.082899 2.143717 2.478940 0.000000 16 H 1.081382 2.152435 3.390951 4.289309 2.469721 17 O 2.457124 3.700941 4.143173 5.225451 4.594103 18 C 2.859817 4.254915 5.049229 6.115282 4.916672 19 H 3.921778 5.309025 6.015482 7.093517 6.000760 20 H 2.846517 4.183686 5.104307 6.126750 4.715247 21 H 2.846586 4.188628 5.114155 6.139979 4.721063 22 O 3.660513 4.144654 3.656044 4.526180 5.227515 23 H 3.746882 4.522787 4.297986 5.257182 5.586374 24 H 4.812491 4.565035 3.418369 3.750902 5.520092 25 H 4.802671 4.089621 2.758794 2.621839 4.816040 26 C 5.801336 4.873177 3.580712 3.058665 5.377134 27 O 5.846276 4.747330 3.453521 2.665289 5.108006 28 C 6.919941 6.004311 4.833525 4.292316 6.413690 29 H 7.522832 6.742494 5.544252 5.132691 7.259675 30 H 6.681366 5.798796 4.799795 4.330217 6.139881 31 H 7.624444 6.580379 5.413028 4.694332 6.862359 32 C 6.593545 6.353020 5.268030 5.436776 7.221409 33 C 7.305441 7.239881 6.304862 6.576256 8.120482 34 H 8.234860 8.215964 7.254826 7.524743 9.125284 35 H 7.083877 6.785111 5.593707 5.681691 7.661899 36 H 4.558195 4.186408 3.561161 3.796456 4.804633 37 H 6.201628 6.245594 5.834155 6.224094 6.902521 38 H 8.980274 9.160925 8.464680 8.857537 10.022782 39 H 7.993626 8.324867 7.866545 8.387386 9.146509 40 H 8.810023 8.883741 8.281393 8.595445 9.613137 16 17 18 19 20 16 H 0.000000 17 O 2.749457 0.000000 18 C 2.576454 1.421046 0.000000 19 H 3.657811 2.014820 1.087848 0.000000 20 H 2.375103 2.081447 1.093623 1.781451 0.000000 21 H 2.368564 2.081785 1.093705 1.781346 1.786896 22 O 4.539700 2.631124 4.050889 4.444246 4.568016 23 H 4.453171 2.070958 3.427828 3.646237 4.039679 24 H 5.875486 4.793339 6.183122 6.737916 6.533425 25 H 5.862178 5.577018 6.831013 7.575626 6.965351 26 C 6.809700 6.848087 8.038791 8.831433 8.357088 27 O 6.828531 7.162530 8.297237 9.155964 8.459748 28 C 7.872963 7.939789 9.094358 9.863063 9.508751 29 H 8.502585 8.245830 9.465588 10.146855 9.961582 30 H 7.556589 7.780799 8.837797 9.621715 9.299379 31 H 8.557976 8.825073 9.954735 10.767218 10.296434 32 C 7.587049 6.401153 7.730960 8.164245 8.390557 33 C 8.217309 6.813145 8.068877 8.371322 8.859410 34 H 9.148884 7.551839 8.821401 9.032015 9.625145 35 H 8.120070 6.878934 8.262654 8.685353 8.843921 36 H 5.364667 5.239671 6.220708 6.927032 6.845475 37 H 6.826498 6.105811 6.954639 7.367427 7.837143 38 H 9.722934 8.096545 9.140245 9.214817 10.100035 39 H 8.602156 7.073320 7.943111 8.000038 8.957431 40 H 9.486141 8.292298 9.223749 9.421556 10.184224 21 22 23 24 25 21 H 0.000000 22 O 4.580370 0.000000 23 H 4.046824 0.967360 0.000000 24 H 6.598434 2.390063 3.343068 0.000000 25 H 7.172428 3.700322 4.638144 1.772549 0.000000 26 C 8.073092 5.088499 6.008455 3.243996 2.487893 27 O 8.380311 5.549295 6.478781 3.651231 2.298965 28 C 9.005546 6.215234 7.089806 4.481685 3.981681 29 H 9.416240 6.309808 7.169089 4.536708 4.382258 30 H 8.622586 6.333051 7.133084 4.947778 4.557480 31 H 9.864527 7.130844 8.029771 5.264869 4.480871 32 C 7.863140 4.146962 4.869270 2.958311 4.041958 33 C 8.133082 4.759804 5.281996 4.129289 5.375411 34 H 8.952045 5.401342 5.867959 4.750308 6.078997 35 H 8.508150 4.413656 5.194777 2.801775 3.830303 36 H 5.939262 4.266756 4.838173 4.015418 4.342664 37 H 6.566600 5.291989 5.566127 5.559239 6.416795 38 H 9.076044 6.539043 6.740113 6.565923 7.931059 39 H 7.743915 6.036272 6.082316 6.573031 7.914351 40 H 8.960085 7.033821 7.276359 7.033593 8.145213 26 27 28 29 30 26 C 0.000000 27 O 1.223836 0.000000 28 C 1.517459 2.390702 0.000000 29 H 2.179061 3.182683 1.090410 0.000000 30 H 2.158262 3.029983 1.092223 1.758863 0.000000 31 H 2.117747 2.487123 1.087432 1.784717 1.773138 32 C 3.412009 4.506109 3.606895 3.032503 3.905914 33 C 4.654639 5.807025 4.584976 3.887825 4.674563 34 H 5.482970 6.599532 5.374968 4.551348 5.567858 35 H 3.502007 4.442033 3.828756 3.195963 4.389376 36 H 3.260399 4.182166 3.462556 3.765078 2.889974 37 H 5.327953 6.424130 5.112492 4.960157 4.470716 38 H 7.129403 8.322856 6.815838 6.073629 6.652358 39 H 7.202361 8.365244 7.014319 6.504440 6.638163 40 H 6.926523 8.142299 6.377808 5.757939 5.958980 31 32 33 34 35 31 H 0.000000 32 C 4.593340 0.000000 33 C 5.584488 1.390474 0.000000 34 H 6.303470 2.141563 1.084463 0.000000 35 H 4.671209 1.083804 2.151253 2.468059 0.000000 36 H 4.440150 3.380796 3.854145 4.938536 4.273915 37 H 6.125522 3.854749 3.379713 4.281758 4.938545 38 H 7.787326 4.025754 2.637668 2.385241 4.703535 39 H 8.051010 4.468129 3.274268 3.527286 5.369773 40 H 7.314230 4.437201 3.235730 3.464726 5.324989 36 37 38 39 40 36 H 0.000000 37 H 2.467292 0.000000 38 H 5.541750 3.781486 0.000000 39 H 4.887496 2.741544 1.765440 0.000000 40 H 4.936965 2.827129 1.764693 1.759885 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.615178 3.658900 0.629741 2 6 0 2.981744 2.320841 0.342744 3 6 0 2.141089 1.713484 1.278936 4 6 0 1.554519 0.480280 1.026358 5 6 0 1.804787 -0.184461 -0.172960 6 7 0 1.189592 -1.448685 -0.451530 7 6 0 -0.043861 -1.447129 -1.262778 8 6 0 -1.282018 -1.050112 -0.487138 9 6 0 -1.916601 0.163038 -0.730712 10 6 0 -3.066225 0.525147 -0.006193 11 6 0 -3.580300 -0.322503 0.960938 12 6 0 -2.946474 -1.543947 1.204104 13 6 0 -1.817312 -1.901662 0.488287 14 1 0 -1.329028 -2.851449 0.669124 15 1 0 -3.351216 -2.213195 1.953076 16 1 0 -4.464590 -0.051385 1.521218 17 8 0 -3.579879 1.751452 -0.356700 18 6 0 -4.750686 2.204189 0.309340 19 1 0 -4.983733 3.176897 -0.118375 20 1 0 -5.587909 1.521140 0.140483 21 1 0 -4.575920 2.310563 1.383739 22 8 0 -1.430448 1.014201 -1.683058 23 1 0 -1.999495 1.796406 -1.694323 24 1 0 0.106340 -0.768138 -2.100136 25 1 0 -0.158493 -2.460421 -1.644095 26 6 0 1.658134 -2.641415 0.046088 27 8 0 1.065723 -3.695894 -0.140718 28 6 0 2.952679 -2.600738 0.836772 29 1 0 3.723814 -2.012366 0.338612 30 1 0 2.786958 -2.155580 1.820297 31 1 0 3.291396 -3.625821 0.967095 32 6 0 2.633675 0.414224 -1.117182 33 6 0 3.213992 1.651133 -0.858905 34 1 0 3.859878 2.100869 -1.604980 35 1 0 2.825516 -0.094366 -2.054820 36 1 0 0.894358 0.027508 1.755971 37 1 0 1.936667 2.215400 2.218839 38 1 0 4.192102 4.017002 -0.223881 39 1 0 2.858996 4.412904 0.863718 40 1 0 4.290118 3.601132 1.488307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3903577 0.2302139 0.1660645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0564335822 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.00D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.10D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000318 -0.000137 -0.000360 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965311382 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0041 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 0.000001601 -0.000001940 -0.000008695 2 6 0.000022134 0.000018956 0.000021187 3 6 -0.000035822 -0.000014558 -0.000011159 4 6 0.000014834 0.000015141 0.000024505 5 6 -0.000008927 0.000039105 -0.000038659 6 7 0.000036242 -0.000025609 0.000061778 7 6 0.000001803 -0.000045082 -0.000071956 8 6 -0.000040985 -0.000043826 0.000101086 9 6 0.000068685 -0.000046458 0.000063650 10 6 -0.000040195 0.000056962 -0.000108401 11 6 -0.000060738 -0.000064331 0.000069934 12 6 0.000094927 0.000001237 0.000037874 13 6 -0.000050771 0.000077767 -0.000139585 14 1 -0.000001257 -0.000016985 0.000024152 15 1 -0.000013464 -0.000005547 -0.000000381 16 1 -0.000004693 0.000002163 -0.000013041 17 8 0.000010700 -0.000000439 0.000029748 18 6 -0.000006710 0.000016205 -0.000022361 19 1 0.000007356 -0.000000437 0.000002040 20 1 0.000002819 -0.000000845 0.000003584 21 1 0.000003149 -0.000002535 0.000000935 22 8 0.000054834 -0.000000771 -0.000051150 23 1 -0.000000729 0.000032432 -0.000001590 24 1 -0.000004205 0.000001295 0.000022201 25 1 -0.000012684 0.000010041 0.000012107 26 6 -0.000093875 -0.000036737 0.000109609 27 8 0.000050874 0.000033927 -0.000092629 28 6 -0.000045891 -0.000015103 0.000030603 29 1 0.000032341 -0.000004129 -0.000038675 30 1 0.000008126 -0.000000551 -0.000023550 31 1 0.000022641 0.000009045 0.000003615 32 6 -0.000008313 0.000009900 0.000004043 33 6 -0.000008996 -0.000006204 -0.000009893 34 1 0.000005876 0.000002519 0.000002220 35 1 -0.000003070 0.000000287 -0.000004762 36 1 0.000004178 0.000007748 0.000019735 37 1 -0.000003417 -0.000001286 -0.000001223 38 1 0.000002592 0.000003634 -0.000001633 39 1 0.000002892 -0.000005349 -0.000002252 40 1 -0.000003862 0.000000356 -0.000003009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139585 RMS 0.000037212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101842 RMS 0.000020440 Search for a local minimum. Step number 25 out of a maximum of 206 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 20 21 22 23 24 25 DE= -2.47D-05 DEPred=-6.50D-07 R= 3.81D+01 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 1.0091D+00 1.8568D-01 Trust test= 3.81D+01 RLast= 6.19D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 ITU= 1 0 1 1 0 Eigenvalues --- 0.00037 0.00170 0.00353 0.00606 0.00741 Eigenvalues --- 0.01005 0.01474 0.01739 0.01837 0.01920 Eigenvalues --- 0.01955 0.02069 0.02434 0.02618 0.02676 Eigenvalues --- 0.02700 0.02721 0.02811 0.02828 0.02836 Eigenvalues --- 0.02839 0.02840 0.02848 0.02853 0.02859 Eigenvalues --- 0.02888 0.02899 0.02907 0.04085 0.06455 Eigenvalues --- 0.06736 0.06948 0.07073 0.07128 0.07259 Eigenvalues --- 0.10057 0.10128 0.10680 0.13513 0.15361 Eigenvalues --- 0.15718 0.15734 0.15867 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16010 0.16035 0.16058 0.16109 0.16316 Eigenvalues --- 0.16523 0.21977 0.22141 0.22278 0.23010 Eigenvalues --- 0.23218 0.24001 0.24397 0.24777 0.24879 Eigenvalues --- 0.24963 0.25099 0.25208 0.25948 0.26672 Eigenvalues --- 0.27682 0.30140 0.30885 0.31298 0.31917 Eigenvalues --- 0.31986 0.32014 0.32064 0.32149 0.32171 Eigenvalues --- 0.32190 0.32210 0.32231 0.32316 0.32443 Eigenvalues --- 0.32880 0.33261 0.33316 0.33348 0.33453 Eigenvalues --- 0.33522 0.33882 0.34845 0.38220 0.40871 Eigenvalues --- 0.43273 0.43824 0.48383 0.49764 0.50202 Eigenvalues --- 0.50328 0.50526 0.50894 0.51637 0.52460 Eigenvalues --- 0.53406 0.54618 0.56202 0.56335 0.56474 Eigenvalues --- 0.56667 0.56732 0.57274 1.01918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.60863995D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52500 0.85806 -0.77298 0.55675 -0.29903 RFO-DIIS coefs: 0.02756 0.23154 -0.11105 -0.01585 0.00000 Iteration 1 RMS(Cart)= 0.00342455 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84967 0.00002 0.00002 0.00001 0.00003 2.84970 R2 2.06123 0.00000 0.00000 0.00000 0.00001 2.06124 R3 2.06584 0.00000 0.00001 -0.00000 0.00001 2.06585 R4 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R5 2.64024 0.00000 0.00000 -0.00002 -0.00002 2.64022 R6 2.63643 0.00000 0.00005 -0.00003 0.00002 2.63645 R7 2.62437 -0.00000 0.00008 -0.00006 0.00001 2.62439 R8 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R9 2.63404 -0.00002 -0.00001 -0.00004 -0.00006 2.63398 R10 2.04680 0.00001 0.00001 0.00001 0.00002 2.04682 R11 2.70853 -0.00001 0.00001 0.00002 0.00003 2.70856 R12 2.63007 0.00001 0.00004 -0.00001 0.00003 2.63010 R13 2.78985 -0.00004 -0.00011 -0.00006 -0.00018 2.78967 R14 2.59778 0.00003 0.00000 0.00006 0.00006 2.59784 R15 2.86109 0.00001 0.00001 0.00003 0.00003 2.86113 R16 2.05690 -0.00001 0.00002 -0.00003 -0.00001 2.05690 R17 2.05738 0.00002 0.00006 0.00000 0.00006 2.05744 R18 2.62785 0.00008 0.00018 0.00002 0.00021 2.62805 R19 2.64773 -0.00008 -0.00024 -0.00004 -0.00028 2.64744 R20 2.65753 -0.00007 -0.00017 -0.00007 -0.00024 2.65729 R21 2.58263 0.00007 0.00007 0.00004 0.00011 2.58275 R22 2.61720 0.00007 0.00020 0.00003 0.00023 2.61743 R23 2.59830 0.00002 -0.00002 0.00006 0.00004 2.59833 R24 2.64075 -0.00004 -0.00018 -0.00001 -0.00019 2.64056 R25 2.04352 -0.00001 0.00001 -0.00004 -0.00003 2.04349 R26 2.61532 0.00006 0.00018 0.00003 0.00020 2.61552 R27 2.04638 0.00000 0.00000 0.00000 0.00001 2.04639 R28 2.04686 0.00001 0.00004 0.00000 0.00004 2.04690 R29 2.68539 -0.00001 -0.00005 0.00001 -0.00004 2.68534 R30 2.05573 0.00000 0.00000 0.00001 0.00001 2.05575 R31 2.06665 0.00000 0.00002 -0.00001 0.00002 2.06666 R32 2.06680 0.00000 0.00001 -0.00000 0.00001 2.06681 R33 1.82805 0.00001 0.00002 -0.00001 0.00001 1.82805 R34 2.31271 -0.00010 -0.00003 -0.00008 -0.00012 2.31260 R35 2.86758 0.00002 0.00010 -0.00005 0.00005 2.86763 R36 2.06058 0.00003 -0.00002 0.00005 0.00003 2.06061 R37 2.06400 0.00001 0.00004 0.00004 0.00008 2.06408 R38 2.05495 -0.00002 -0.00002 -0.00005 -0.00006 2.05489 R39 2.62761 0.00001 0.00001 -0.00002 -0.00000 2.62761 R40 2.04809 0.00000 0.00000 -0.00000 0.00000 2.04810 R41 2.04934 -0.00000 0.00000 -0.00000 -0.00000 2.04934 A1 1.94394 0.00000 -0.00001 0.00002 0.00000 1.94394 A2 1.94140 0.00001 -0.00000 0.00003 0.00002 1.94143 A3 1.94097 -0.00000 0.00000 -0.00002 -0.00002 1.94096 A4 1.88275 -0.00000 -0.00000 -0.00000 -0.00000 1.88275 A5 1.88105 -0.00000 0.00001 -0.00001 -0.00000 1.88105 A6 1.87057 -0.00000 0.00001 -0.00001 -0.00001 1.87056 A7 2.10708 0.00000 0.00003 -0.00002 0.00001 2.10708 A8 2.11757 -0.00000 -0.00002 0.00000 -0.00002 2.11755 A9 2.05853 0.00000 -0.00001 0.00002 0.00001 2.05855 A10 2.11564 0.00000 -0.00002 0.00003 0.00001 2.11565 A11 2.08604 -0.00000 0.00000 -0.00000 0.00000 2.08605 A12 2.08148 -0.00000 0.00002 -0.00002 -0.00001 2.08147 A13 2.09918 -0.00001 0.00001 -0.00005 -0.00004 2.09914 A14 2.10148 0.00002 0.00006 0.00006 0.00012 2.10160 A15 2.08251 -0.00001 -0.00007 -0.00001 -0.00008 2.08243 A16 2.10692 -0.00004 -0.00008 -0.00011 -0.00018 2.10674 A17 2.07776 0.00002 0.00001 0.00006 0.00007 2.07783 A18 2.09808 0.00003 0.00006 0.00006 0.00011 2.09819 A19 2.05384 -0.00004 -0.00008 -0.00001 -0.00008 2.05376 A20 2.15154 0.00001 -0.00014 0.00017 0.00005 2.15159 A21 2.07669 0.00004 0.00027 -0.00016 0.00012 2.07682 A22 1.98452 -0.00000 -0.00010 0.00010 0.00000 1.98452 A23 1.88399 0.00001 0.00021 -0.00004 0.00017 1.88416 A24 1.85402 0.00000 0.00008 0.00002 0.00010 1.85412 A25 1.92132 -0.00000 -0.00005 0.00006 0.00001 1.92133 A26 1.91493 -0.00000 -0.00002 -0.00013 -0.00015 1.91478 A27 1.90252 -0.00001 -0.00012 -0.00000 -0.00012 1.90240 A28 2.10856 0.00003 0.00017 -0.00002 0.00015 2.10872 A29 2.10565 -0.00003 -0.00013 -0.00002 -0.00015 2.10550 A30 2.06896 0.00000 -0.00004 0.00004 0.00000 2.06896 A31 2.10301 0.00000 -0.00001 0.00003 0.00002 2.10303 A32 2.09793 0.00003 -0.00002 0.00004 0.00002 2.09795 A33 2.08224 -0.00004 0.00003 -0.00007 -0.00004 2.08220 A34 2.10088 -0.00001 0.00003 -0.00006 -0.00003 2.10085 A35 1.98636 -0.00001 0.00007 -0.00007 -0.00000 1.98636 A36 2.19594 0.00002 -0.00009 0.00013 0.00004 2.19598 A37 2.08073 0.00000 -0.00001 0.00003 0.00002 2.08075 A38 2.10818 -0.00001 -0.00007 -0.00004 -0.00011 2.10807 A39 2.09426 0.00000 0.00008 0.00001 0.00009 2.09435 A40 2.10131 -0.00000 -0.00006 0.00003 -0.00004 2.10128 A41 2.08405 0.00001 0.00010 0.00005 0.00015 2.08420 A42 2.09779 -0.00001 -0.00003 -0.00008 -0.00011 2.09767 A43 2.11145 0.00000 0.00010 -0.00007 0.00003 2.11148 A44 2.06796 0.00002 0.00013 0.00009 0.00022 2.06818 A45 2.10377 -0.00003 -0.00023 -0.00002 -0.00025 2.10351 A46 2.06288 0.00006 0.00003 0.00020 0.00022 2.06310 A47 1.85157 0.00001 -0.00003 0.00007 0.00004 1.85161 A48 1.93841 0.00000 0.00005 -0.00001 0.00004 1.93845 A49 1.93880 0.00000 0.00001 0.00000 0.00001 1.93881 A50 1.91109 -0.00000 -0.00003 -0.00002 -0.00005 1.91103 A51 1.91081 -0.00000 0.00002 -0.00003 -0.00002 1.91079 A52 1.91214 -0.00000 -0.00002 -0.00001 -0.00003 1.91211 A53 1.87807 0.00004 -0.00003 0.00021 0.00018 1.87825 A54 2.12626 -0.00003 -0.00004 -0.00007 -0.00011 2.12615 A55 2.04443 -0.00002 -0.00023 0.00010 -0.00013 2.04431 A56 2.11248 0.00005 0.00027 -0.00003 0.00024 2.11272 A57 1.96030 0.00001 0.00043 -0.00009 0.00034 1.96064 A58 1.92910 0.00001 -0.00035 -0.00003 -0.00038 1.92872 A59 1.87853 -0.00001 -0.00005 0.00009 0.00003 1.87857 A60 1.87420 -0.00003 -0.00030 -0.00002 -0.00032 1.87388 A61 1.92104 0.00002 0.00031 0.00004 0.00034 1.92137 A62 1.90027 0.00000 -0.00001 0.00001 -0.00001 1.90026 A63 2.10040 -0.00001 -0.00003 -0.00002 -0.00005 2.10035 A64 2.08345 0.00001 0.00005 0.00001 0.00005 2.08351 A65 2.09932 0.00000 -0.00002 0.00002 -0.00000 2.09932 A66 2.11475 -0.00000 0.00003 -0.00003 -0.00000 2.11475 A67 2.08590 0.00000 -0.00003 0.00002 -0.00001 2.08589 A68 2.08253 0.00000 -0.00000 0.00001 0.00001 2.08254 D1 -3.08324 -0.00000 -0.00042 0.00049 0.00007 -3.08316 D2 0.05871 0.00001 -0.00040 0.00060 0.00020 0.05891 D3 -0.98222 0.00000 -0.00043 0.00052 0.00009 -0.98213 D4 2.15973 0.00001 -0.00041 0.00063 0.00021 2.15994 D5 1.10138 0.00000 -0.00042 0.00051 0.00009 1.10146 D6 -2.03986 0.00001 -0.00041 0.00062 0.00021 -2.03965 D7 -3.13933 -0.00000 -0.00014 0.00013 -0.00000 -3.13933 D8 0.00866 0.00000 0.00005 0.00005 0.00009 0.00875 D9 0.00192 -0.00001 -0.00015 0.00003 -0.00012 0.00180 D10 -3.13328 -0.00000 0.00003 -0.00006 -0.00003 -3.13331 D11 3.13571 -0.00001 -0.00002 -0.00012 -0.00014 3.13557 D12 -0.00371 -0.00000 -0.00006 -0.00010 -0.00016 -0.00387 D13 -0.00553 -0.00000 -0.00001 -0.00001 -0.00002 -0.00555 D14 3.13823 0.00000 -0.00005 0.00001 -0.00004 3.13819 D15 0.00873 0.00002 0.00029 -0.00008 0.00022 0.00895 D16 -3.12727 0.00001 0.00029 -0.00002 0.00027 -3.12700 D17 -3.13923 0.00001 0.00011 0.00001 0.00012 -3.13911 D18 0.00795 0.00000 0.00011 0.00007 0.00017 0.00813 D19 -3.12610 -0.00001 -0.00006 -0.00018 -0.00024 -3.12634 D20 -0.01565 -0.00001 -0.00027 0.00011 -0.00016 -0.01581 D21 0.00996 -0.00001 -0.00005 -0.00024 -0.00029 0.00967 D22 3.12041 -0.00001 -0.00027 0.00006 -0.00021 3.12020 D23 1.68272 0.00000 -0.00033 0.00004 -0.00029 1.68243 D24 -1.40765 -0.00001 -0.00241 0.00002 -0.00240 -1.41005 D25 -1.42737 0.00000 -0.00012 -0.00026 -0.00037 -1.42774 D26 1.76544 -0.00001 -0.00219 -0.00028 -0.00247 1.76297 D27 0.01209 0.00000 0.00012 -0.00010 0.00002 0.01211 D28 -3.13313 0.00000 0.00015 -0.00014 0.00001 -3.13311 D29 3.12271 0.00000 -0.00010 0.00019 0.00009 3.12280 D30 -0.02251 0.00000 -0.00006 0.00015 0.00008 -0.02243 D31 -1.36389 -0.00001 -0.00225 -0.00000 -0.00225 -1.36614 D32 0.77307 -0.00001 -0.00223 0.00011 -0.00212 0.77095 D33 2.81152 -0.00001 -0.00222 0.00009 -0.00213 2.80939 D34 1.72875 0.00000 -0.00027 0.00003 -0.00025 1.72851 D35 -2.41747 0.00001 -0.00025 0.00014 -0.00011 -2.41759 D36 -0.37903 0.00000 -0.00025 0.00012 -0.00012 -0.37915 D37 3.06175 0.00003 0.00241 0.00008 0.00249 3.06424 D38 -0.08500 0.00002 0.00282 0.00010 0.00291 -0.08208 D39 -0.02799 0.00002 0.00031 0.00006 0.00037 -0.02762 D40 3.10845 0.00002 0.00072 0.00007 0.00079 3.10924 D41 1.92467 -0.00000 -0.00185 -0.00010 -0.00195 1.92272 D42 -1.22243 0.00000 -0.00180 -0.00002 -0.00182 -1.22424 D43 -0.19158 -0.00001 -0.00202 -0.00016 -0.00217 -0.19375 D44 2.94451 -0.00001 -0.00196 -0.00008 -0.00204 2.94247 D45 -2.28527 -0.00000 -0.00183 -0.00010 -0.00193 -2.28721 D46 0.85081 0.00000 -0.00177 -0.00002 -0.00180 0.84901 D47 -3.14148 -0.00000 -0.00040 0.00010 -0.00030 3.14141 D48 0.00489 -0.00001 -0.00043 0.00004 -0.00039 0.00450 D49 0.00551 -0.00001 -0.00045 0.00002 -0.00043 0.00508 D50 -3.13131 -0.00001 -0.00048 -0.00004 -0.00052 -3.13183 D51 3.13824 0.00001 0.00031 -0.00011 0.00020 3.13844 D52 -0.00693 -0.00000 0.00017 -0.00008 0.00009 -0.00684 D53 -0.00874 0.00001 0.00036 -0.00003 0.00033 -0.00840 D54 3.12928 0.00000 0.00022 -0.00001 0.00022 3.12950 D55 0.00115 0.00000 0.00024 -0.00002 0.00022 0.00138 D56 3.14059 0.00001 0.00059 0.00001 0.00060 3.14119 D57 3.13801 0.00001 0.00027 0.00005 0.00032 3.13833 D58 -0.00574 0.00001 0.00063 0.00007 0.00069 -0.00504 D59 -3.13291 -0.00002 -0.00184 -0.00021 -0.00205 -3.13496 D60 0.01340 -0.00002 -0.00187 -0.00027 -0.00214 0.01126 D61 -0.00471 0.00000 0.00007 0.00001 0.00008 -0.00463 D62 -3.14030 -0.00000 -0.00008 -0.00001 -0.00009 -3.14039 D63 3.13931 -0.00000 -0.00033 -0.00001 -0.00034 3.13897 D64 0.00373 -0.00001 -0.00048 -0.00004 -0.00052 0.00321 D65 3.13129 -0.00000 0.00120 -0.00018 0.00102 3.13231 D66 -0.01260 0.00001 0.00157 -0.00015 0.00142 -0.01118 D67 0.00153 -0.00000 -0.00016 -0.00002 -0.00018 0.00135 D68 -3.13160 -0.00000 -0.00026 0.00003 -0.00023 -3.13183 D69 3.13716 0.00000 -0.00001 0.00001 -0.00000 3.13716 D70 0.00403 0.00000 -0.00011 0.00006 -0.00005 0.00397 D71 0.00529 -0.00000 -0.00006 0.00003 -0.00003 0.00525 D72 -3.13266 0.00000 0.00008 0.00000 0.00008 -3.13257 D73 3.13835 -0.00000 0.00004 -0.00002 0.00002 3.13837 D74 0.00041 0.00000 0.00018 -0.00005 0.00014 0.00055 D75 -3.13603 0.00000 -0.00096 0.00017 -0.00079 -3.13682 D76 -1.06082 0.00000 -0.00098 0.00018 -0.00081 -1.06163 D77 1.07206 0.00000 -0.00096 0.00016 -0.00080 1.07126 D78 -0.81323 0.00002 0.00383 0.00006 0.00389 -0.80934 D79 1.27952 -0.00000 0.00350 -0.00005 0.00345 1.28296 D80 -2.93047 0.00000 0.00323 0.00000 0.00323 -2.92723 D81 2.32325 0.00002 0.00423 0.00007 0.00430 2.32756 D82 -1.86719 -0.00001 0.00390 -0.00004 0.00386 -1.86333 D83 0.20602 -0.00000 0.00363 0.00002 0.00365 0.20967 D84 -0.00149 0.00001 0.00002 0.00005 0.00007 -0.00142 D85 3.13793 0.00000 0.00006 0.00003 0.00009 3.13802 D86 -3.13943 0.00001 -0.00001 0.00009 0.00008 -3.13935 D87 -0.00001 0.00000 0.00003 0.00007 0.00010 0.00009 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013278 0.001800 NO RMS Displacement 0.003425 0.001200 NO Predicted change in Energy=-4.063377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746070 -0.579031 0.969503 2 6 0 1.023758 -0.412970 2.282799 3 6 0 1.272834 -1.280591 3.349202 4 6 0 0.611558 -1.138666 4.562151 5 6 0 -0.329122 -0.124771 4.735160 6 7 0 -1.003503 0.041814 5.988886 7 6 0 -0.460003 1.038459 6.932581 8 6 0 0.759401 0.557586 7.690303 9 6 0 2.015519 1.097033 7.434918 10 6 0 3.143423 0.645451 8.142901 11 6 0 3.017228 -0.344548 9.103336 12 6 0 1.755312 -0.884990 9.364115 13 6 0 0.644768 -0.437502 8.669777 14 1 0 -0.335690 -0.849076 8.876109 15 1 0 1.651532 -1.652706 10.120764 16 1 0 3.879903 -0.696032 9.652524 17 8 0 4.313126 1.271029 7.780940 18 6 0 5.510461 0.893793 8.446813 19 1 0 6.300320 1.505730 8.016600 20 1 0 5.441343 1.089147 9.520633 21 1 0 5.736700 -0.163310 8.280839 22 8 0 2.164448 2.077640 6.494607 23 1 0 3.102392 2.312178 6.462234 24 1 0 -0.219114 1.937862 6.368846 25 1 0 -1.262455 1.263525 7.633144 26 6 0 -2.085936 -0.715325 6.369574 27 8 0 -2.592298 -0.605487 7.478247 28 6 0 -2.636922 -1.696116 5.351134 29 1 0 -2.751205 -1.247779 4.363733 30 1 0 -1.968245 -2.553184 5.244603 31 1 0 -3.599899 -2.044521 5.716817 32 6 0 -0.579861 0.751220 3.683093 33 6 0 0.089440 0.605508 2.473045 34 1 0 -0.121163 1.295379 1.663241 35 1 0 -1.304478 1.546383 3.814547 36 1 0 0.824585 -1.810408 5.384682 37 1 0 2.000225 -2.076983 3.231790 38 1 0 1.480676 0.211990 0.266932 39 1 0 2.830186 -0.554905 1.108053 40 1 0 1.501504 -1.536880 0.501815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507998 0.000000 3 C 2.525689 1.397147 0.000000 4 C 3.808862 2.427342 1.388767 0.000000 5 C 4.323534 2.815566 2.413102 1.393841 0.000000 6 N 5.756718 4.248728 3.728055 2.457138 1.433307 7 C 6.560589 5.092019 4.606661 3.392205 2.489757 8 C 6.887276 5.500269 4.742116 3.561525 3.222323 9 C 6.684563 5.459673 4.785160 3.901570 3.778735 10 C 7.410101 6.320920 5.494387 4.734468 4.925902 11 C 8.235901 7.106218 6.085158 5.200023 5.507025 12 C 8.400190 7.134634 6.047186 4.942811 5.133227 13 C 7.779917 6.398259 5.423448 4.167172 4.065399 14 H 8.180530 6.746112 5.772371 4.426215 4.203823 15 H 9.214515 7.960197 6.792344 5.678376 5.938207 16 H 8.942135 7.908889 6.846195 6.065468 6.497899 17 O 7.510537 6.624601 5.949322 5.465239 5.724989 18 C 8.500001 7.735192 6.976465 6.574248 6.993895 19 H 8.645750 8.024960 7.404309 7.161568 7.574687 20 H 9.463598 8.611483 7.815285 7.271624 7.594248 21 H 8.339879 7.632210 6.745032 6.406796 7.026202 22 O 6.144894 5.024305 4.686818 4.060847 3.763530 23 H 6.353644 5.405074 5.093745 4.660783 4.549373 24 H 6.272927 4.875134 4.658606 3.663222 2.633532 25 H 7.539917 6.055047 5.590383 4.325904 3.346161 26 C 6.622961 5.144253 4.552308 3.274518 2.471125 27 O 7.822140 6.332898 5.695966 4.364927 3.588535 28 C 6.297396 4.945879 4.412096 3.389081 2.859107 29 H 5.673932 4.390619 4.150090 3.370379 2.695477 30 H 5.997490 4.722804 3.964421 3.020262 2.973793 31 H 7.298222 5.986038 5.471081 4.459843 3.917535 32 C 3.813541 2.426470 2.769877 2.400810 1.391788 33 C 2.531441 1.395149 2.392789 2.771121 2.413641 34 H 2.735186 2.147825 3.379543 3.855533 3.390687 35 H 4.681614 3.406758 3.853682 3.382247 2.142803 36 H 4.675386 3.407958 2.150538 1.083132 2.143430 37 H 2.725142 2.150119 1.084953 2.139788 3.390738 38 H 1.090759 2.159415 3.430945 4.585689 4.832581 39 H 1.093200 2.159480 2.823953 4.146550 4.829300 40 H 1.093626 2.159472 2.868028 4.175752 4.823530 6 7 8 9 10 6 N 0.000000 7 C 1.476229 0.000000 8 C 2.503731 1.514044 0.000000 9 C 3.509842 2.526655 1.390704 0.000000 10 C 4.711810 3.821520 2.428195 1.406177 0.000000 11 C 5.100525 4.326203 2.812169 2.421818 1.385085 12 C 4.456702 3.810464 2.423739 2.778115 2.400097 13 C 3.183350 2.533146 1.400967 2.399716 2.773746 14 H 3.094466 2.712111 2.141041 3.375286 3.856868 15 H 5.195481 4.676052 3.404178 3.861000 3.379231 16 H 6.149334 5.407526 3.893508 3.407167 2.149637 17 O 5.743602 4.853511 3.625766 2.330022 1.374980 18 C 7.014199 6.161191 4.822646 3.644154 2.399355 19 H 7.720136 6.862610 5.630918 4.343375 3.274451 20 H 7.423354 6.444104 5.055022 4.010803 2.715777 21 H 7.122180 6.454547 5.063786 4.018860 2.719964 22 O 3.799507 2.856478 2.390484 1.366731 2.392996 23 H 4.715610 3.812381 3.174328 1.898416 2.367341 24 H 2.086776 1.088463 2.146835 2.614782 4.015502 25 H 2.064757 1.088748 2.142316 3.288180 4.478128 26 C 1.374716 2.456907 3.385346 4.608854 5.687055 27 O 2.271886 2.747178 3.554094 4.912477 5.908054 28 C 2.468843 3.836385 4.699563 5.812834 6.832956 29 H 2.712681 4.132247 5.162341 6.136121 7.253487 30 H 2.866827 4.245463 4.806078 5.830261 6.690333 31 H 3.341870 4.565281 5.446935 6.659892 7.654687 32 C 2.449369 3.264359 4.229521 4.575125 5.810673 33 C 3.724703 4.514066 5.260316 5.345237 6.440161 34 H 4.589244 5.286470 6.135569 6.157679 7.284636 35 H 2.661215 3.270055 4.500978 4.932685 6.271376 36 H 2.671646 3.487435 3.305682 3.751667 4.360737 37 H 4.594916 5.427205 5.325311 5.266963 5.730407 38 H 6.240262 6.991435 7.466332 7.242195 8.061235 39 H 6.235044 6.876720 6.989407 6.589522 7.143393 40 H 6.235004 7.199626 7.524085 7.434354 8.114472 11 12 13 14 15 11 C 0.000000 12 C 1.397324 0.000000 13 C 2.413542 1.384074 0.000000 14 H 3.398270 2.147494 1.083173 0.000000 15 H 2.147454 1.082902 2.143748 2.478716 0.000000 16 H 1.081368 2.152387 3.390978 4.289227 2.469841 17 O 2.457270 3.700983 4.143183 5.225489 4.594245 18 C 2.860196 4.255191 5.049458 6.115502 4.917123 19 H 3.922144 5.309278 6.015651 7.093694 6.001204 20 H 2.847095 4.184320 5.105071 6.127498 4.715992 21 H 2.846906 4.188765 5.114120 6.139913 4.721463 22 O 3.660560 4.144712 3.656054 4.526357 5.227578 23 H 3.747115 4.522988 4.298128 5.257445 5.586604 24 H 4.812561 4.564919 3.418030 3.750598 5.519817 25 H 4.802401 4.088924 2.757826 2.620486 4.814975 26 C 5.801139 4.873525 3.581181 3.060061 5.377618 27 O 5.846006 4.747245 3.453485 2.665640 5.107803 28 C 6.919188 6.004470 4.833941 4.294019 6.414210 29 H 7.520272 6.741226 5.543572 5.133734 7.258888 30 H 6.680033 5.798114 4.799558 4.330942 6.139266 31 H 7.625273 6.582217 5.414765 4.697369 6.864823 32 C 6.596877 6.356431 5.270653 5.439484 7.225065 33 C 7.309946 7.244553 6.308386 6.579953 8.125716 34 H 8.239774 8.220622 7.258173 7.527960 9.130353 35 H 7.086893 6.787606 5.595410 5.682974 7.664237 36 H 4.559037 4.190291 3.564976 3.802691 4.810320 37 H 6.205697 6.251898 5.839251 6.230778 6.910829 38 H 8.986255 9.167199 8.469261 8.862448 10.030169 39 H 8.000237 8.332278 7.872071 8.393569 9.155509 40 H 8.815057 8.889866 8.286025 8.600997 9.620815 16 17 18 19 20 16 H 0.000000 17 O 2.749516 0.000000 18 C 2.576820 1.421022 0.000000 19 H 3.658199 2.014835 1.087855 0.000000 20 H 2.375364 2.081463 1.093631 1.781431 0.000000 21 H 2.369178 2.081776 1.093708 1.781344 1.786889 22 O 4.539656 2.630986 4.050728 4.443982 4.568587 23 H 4.453291 2.070955 3.427706 3.645978 4.039839 24 H 5.875533 4.793733 6.183531 6.738312 6.534130 25 H 5.861878 5.577545 6.831629 7.576363 6.966630 26 C 6.809505 6.847302 8.037999 8.830349 8.357345 27 O 6.828255 7.162249 8.297027 9.155638 8.460645 28 C 7.872174 7.937951 9.092343 9.860569 9.507932 29 H 8.499843 8.241752 9.461131 10.141763 9.958548 30 H 7.555106 7.779025 8.835544 9.619143 9.298011 31 H 8.558952 8.824367 9.954156 10.766040 10.297230 32 C 7.590661 6.403426 7.733393 8.166116 8.393209 33 C 8.222319 6.815877 8.071956 8.373555 8.862576 34 H 9.154392 7.555776 8.825719 9.035754 9.629258 35 H 8.123313 6.882265 8.266024 8.688605 8.847292 36 H 5.365750 5.235191 6.216653 6.921519 6.843096 37 H 6.831254 6.103561 6.952965 7.363495 7.836786 38 H 9.729858 8.099670 9.144095 9.217380 10.103824 39 H 8.609867 7.075349 7.946068 8.001004 8.960611 40 H 9.492063 8.293082 9.225123 9.421151 10.186138 21 22 23 24 25 21 H 0.000000 22 O 4.579679 0.000000 23 H 4.046597 0.967364 0.000000 24 H 6.598664 2.390967 3.343836 0.000000 25 H 7.172415 3.701718 4.639245 1.772495 0.000000 26 C 8.071634 5.087441 6.007754 3.244137 2.488087 27 O 8.379252 5.549176 6.478776 3.651218 2.299061 28 C 9.002789 6.213045 7.088067 4.481889 3.981985 29 H 9.410862 6.305766 7.165305 4.536549 4.383158 30 H 8.619536 6.331366 7.132022 4.949028 4.557470 31 H 9.863328 7.129157 8.028523 5.264431 4.480974 32 C 7.866039 4.146714 4.870236 2.958298 4.041199 33 C 8.137143 4.758760 5.282445 4.128879 5.374684 34 H 8.957396 5.401671 5.869882 4.750274 6.078101 35 H 8.511698 4.415700 5.197806 2.802805 3.829289 36 H 5.935446 4.259587 4.831691 4.013405 4.342855 37 H 6.566299 5.285247 5.560151 5.557479 6.416852 38 H 9.081702 6.536982 6.739624 6.565157 7.930421 39 H 7.749196 6.032285 6.079599 6.571763 7.914115 40 H 8.963079 7.029779 7.273560 7.032525 8.144789 26 27 28 29 30 26 C 0.000000 27 O 1.223774 0.000000 28 C 1.517484 2.390831 0.000000 29 H 2.179332 3.184021 1.090426 0.000000 30 H 2.158040 3.028552 1.092264 1.758703 0.000000 31 H 2.117768 2.487713 1.087399 1.784914 1.773138 32 C 3.411187 4.504858 3.606011 3.028862 3.909604 33 C 4.654009 5.806054 4.584094 3.883122 4.678988 34 H 5.482047 6.598037 5.373886 4.547245 5.572190 35 H 3.500594 4.439788 3.827572 3.194052 4.392276 36 H 3.261955 4.184488 3.463556 3.761006 2.893310 37 H 5.328838 6.425649 5.112711 4.954287 4.475147 38 H 7.129017 8.322286 6.815028 6.068239 6.657211 39 H 7.202610 8.365719 7.013941 6.498573 6.642974 40 H 6.926418 8.142316 6.377133 5.751828 5.963729 31 32 33 34 35 31 H 0.000000 32 C 4.590516 0.000000 33 C 5.581751 1.390472 0.000000 34 H 6.299844 2.141569 1.084463 0.000000 35 H 4.667139 1.083806 2.151251 2.468068 0.000000 36 H 4.443106 3.380800 3.854182 4.938571 4.273907 37 H 6.126811 3.854770 3.379727 4.281759 4.938568 38 H 7.784944 4.025760 2.637675 2.385225 4.703538 39 H 8.050196 4.468245 3.274363 3.527356 5.369914 40 H 7.312884 4.437117 3.235660 3.464628 5.324870 36 37 38 39 40 36 H 0.000000 37 H 2.467414 0.000000 38 H 5.541834 3.781496 0.000000 39 H 4.887564 2.741499 1.765443 0.000000 40 H 4.937147 2.827224 1.764695 1.759884 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.621295 3.655127 0.628555 2 6 0 2.985676 2.317973 0.342087 3 6 0 2.142641 1.713173 1.277784 4 6 0 1.554043 0.480827 1.025690 5 6 0 1.804842 -0.185673 -0.172505 6 7 0 1.187727 -1.449148 -0.450296 7 6 0 -0.044777 -1.446244 -1.262809 8 6 0 -1.283551 -1.049123 -0.488172 9 6 0 -1.916034 0.165651 -0.729724 10 6 0 -3.066330 0.527489 -0.006380 11 6 0 -3.583197 -0.321919 0.957890 12 6 0 -2.951368 -1.544643 1.199239 13 6 0 -1.821422 -1.902133 0.484340 14 1 0 -1.334841 -2.853063 0.663883 15 1 0 -3.358030 -2.215189 1.946013 16 1 0 -4.468040 -0.050887 1.517310 17 8 0 -3.578044 1.755121 -0.355143 18 6 0 -4.748679 2.208587 0.310654 19 1 0 -4.979449 3.182707 -0.115096 20 1 0 -5.587059 1.527549 0.139380 21 1 0 -4.574875 2.312206 1.385482 22 8 0 -1.426919 1.018707 -1.678942 23 1 0 -1.995863 1.800986 -1.690603 24 1 0 0.106592 -0.766822 -2.099603 25 1 0 -0.159746 -2.459200 -1.645006 26 6 0 1.655029 -2.642447 0.047208 27 8 0 1.062310 -3.696405 -0.141150 28 6 0 2.948242 -2.602621 0.840159 29 1 0 3.719354 -2.010911 0.345897 30 1 0 2.779807 -2.161260 1.824979 31 1 0 3.288273 -3.627610 0.967485 32 6 0 2.636158 0.410406 -1.116262 33 6 0 3.218352 1.646545 -0.858532 34 1 0 3.866049 2.094328 -1.604212 35 1 0 2.828418 -0.099576 -2.053060 36 1 0 0.891844 0.030064 1.754716 37 1 0 1.937874 2.216469 2.216873 38 1 0 4.199959 4.011294 -0.224703 39 1 0 2.866272 4.410810 0.860865 40 1 0 4.295063 3.596910 1.488011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3904886 0.2301621 0.1659954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0218161506 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.00D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.09D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000094 0.000135 0.000520 Ang= -0.06 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) = -939.965311700 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0041 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 0.000002716 -0.000000482 -0.000003500 2 6 0.000013056 0.000014017 0.000009333 3 6 -0.000017129 -0.000014222 -0.000000588 4 6 0.000015226 0.000014341 0.000010123 5 6 0.000004019 0.000012469 -0.000008875 6 7 0.000012138 -0.000001870 -0.000008824 7 6 -0.000003384 -0.000004161 -0.000010840 8 6 -0.000006208 0.000009052 0.000022725 9 6 0.000011163 -0.000006434 0.000003085 10 6 -0.000001738 0.000013121 -0.000012035 11 6 -0.000003412 -0.000008670 0.000006755 12 6 0.000019519 0.000003013 0.000005652 13 6 -0.000011709 -0.000005139 -0.000020856 14 1 0.000002261 0.000001234 0.000002858 15 1 -0.000002444 -0.000000744 0.000001190 16 1 0.000004406 -0.000000855 -0.000000291 17 8 0.000005954 -0.000006964 0.000002525 18 6 -0.000010134 0.000001589 0.000001484 19 1 0.000000223 -0.000000051 0.000000629 20 1 -0.000000048 -0.000002449 0.000002048 21 1 0.000001242 -0.000002383 0.000000258 22 8 0.000002534 0.000002785 -0.000010612 23 1 -0.000003984 -0.000001703 0.000003088 24 1 -0.000000640 -0.000002940 0.000003511 25 1 -0.000000199 -0.000000124 0.000001770 26 6 -0.000021001 0.000000793 0.000021784 27 8 0.000008313 -0.000004949 -0.000032176 28 6 -0.000010083 0.000008394 0.000004742 29 1 -0.000001723 -0.000004199 0.000000068 30 1 -0.000001991 -0.000001544 0.000004854 31 1 0.000000945 -0.000007199 0.000000900 32 6 -0.000000669 0.000005817 0.000009569 33 6 -0.000004822 -0.000009846 -0.000006321 34 1 0.000003292 0.000001879 0.000001583 35 1 -0.000002542 -0.000000905 -0.000001525 36 1 -0.000000560 0.000001451 0.000002407 37 1 -0.000001064 -0.000000469 -0.000003196 38 1 0.000002592 0.000002280 0.000000515 39 1 0.000000142 -0.000004854 -0.000000742 40 1 -0.000004256 0.000000922 -0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032176 RMS 0.000007958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032922 RMS 0.000006327 Search for a local minimum. Step number 26 out of a maximum of 206 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 20 21 22 23 24 25 26 DE= -3.18D-07 DEPred=-4.06D-07 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.29D-02 DXMaxT set to 6.00D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00038 0.00214 0.00415 0.00582 0.00703 Eigenvalues --- 0.00951 0.01474 0.01709 0.01840 0.01910 Eigenvalues --- 0.01948 0.02076 0.02433 0.02618 0.02653 Eigenvalues --- 0.02685 0.02723 0.02813 0.02827 0.02835 Eigenvalues --- 0.02840 0.02843 0.02848 0.02852 0.02854 Eigenvalues --- 0.02863 0.02892 0.02906 0.04065 0.06454 Eigenvalues --- 0.06718 0.06893 0.07070 0.07128 0.07199 Eigenvalues --- 0.10058 0.10128 0.10680 0.13513 0.15424 Eigenvalues --- 0.15608 0.15717 0.15858 0.15967 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16010 0.16024 0.16057 0.16065 0.16294 Eigenvalues --- 0.16633 0.21987 0.22155 0.22349 0.23025 Eigenvalues --- 0.23222 0.23952 0.24326 0.24730 0.24866 Eigenvalues --- 0.24957 0.25079 0.25238 0.25968 0.26921 Eigenvalues --- 0.28093 0.30215 0.30688 0.31295 0.31921 Eigenvalues --- 0.31987 0.32013 0.32062 0.32129 0.32170 Eigenvalues --- 0.32189 0.32207 0.32232 0.32316 0.32434 Eigenvalues --- 0.32872 0.33262 0.33317 0.33348 0.33457 Eigenvalues --- 0.33561 0.33883 0.34839 0.37318 0.40869 Eigenvalues --- 0.43166 0.43674 0.47588 0.49740 0.50210 Eigenvalues --- 0.50293 0.50506 0.50867 0.51311 0.52488 Eigenvalues --- 0.53436 0.54444 0.56198 0.56301 0.56465 Eigenvalues --- 0.56709 0.56783 0.57256 1.00846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.55238623D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12847 -0.04259 -0.12699 0.12577 -0.12565 RFO-DIIS coefs: 0.09405 -0.05307 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00136886 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84970 0.00001 0.00000 0.00002 0.00002 2.84973 R2 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R3 2.06585 -0.00000 -0.00001 0.00000 -0.00000 2.06585 R4 2.06665 0.00000 -0.00001 0.00001 0.00000 2.06666 R5 2.64022 0.00000 0.00001 -0.00001 -0.00000 2.64022 R6 2.63645 0.00000 0.00001 -0.00000 0.00001 2.63646 R7 2.62439 -0.00000 0.00003 -0.00003 0.00001 2.62440 R8 2.05026 0.00000 -0.00001 0.00000 -0.00000 2.05026 R9 2.63398 -0.00000 -0.00001 -0.00001 -0.00002 2.63396 R10 2.04682 0.00000 0.00000 -0.00000 0.00000 2.04682 R11 2.70856 -0.00000 0.00003 -0.00003 -0.00001 2.70855 R12 2.63010 -0.00000 0.00001 -0.00001 -0.00000 2.63010 R13 2.78967 -0.00000 -0.00001 -0.00000 -0.00001 2.78966 R14 2.59784 0.00003 0.00001 0.00005 0.00006 2.59790 R15 2.86113 0.00001 0.00001 0.00003 0.00004 2.86117 R16 2.05690 -0.00000 -0.00001 -0.00000 -0.00002 2.05688 R17 2.05744 0.00000 0.00001 -0.00001 -0.00000 2.05743 R18 2.62805 0.00001 0.00008 -0.00003 0.00005 2.62810 R19 2.64744 -0.00000 -0.00007 0.00004 -0.00004 2.64741 R20 2.65729 -0.00000 -0.00006 0.00003 -0.00003 2.65726 R21 2.58275 0.00001 0.00003 -0.00001 0.00002 2.58277 R22 2.61743 0.00001 0.00006 -0.00003 0.00003 2.61746 R23 2.59833 -0.00001 -0.00001 -0.00001 -0.00002 2.59832 R24 2.64056 -0.00001 -0.00005 0.00001 -0.00004 2.64052 R25 2.04349 0.00000 -0.00001 0.00002 0.00001 2.04350 R26 2.61552 0.00002 0.00006 -0.00000 0.00006 2.61558 R27 2.04639 0.00000 -0.00000 0.00000 0.00000 2.04639 R28 2.04690 -0.00000 -0.00000 -0.00000 -0.00001 2.04689 R29 2.68534 -0.00001 -0.00002 0.00000 -0.00002 2.68532 R30 2.05575 0.00000 0.00000 -0.00000 0.00000 2.05575 R31 2.06666 0.00000 0.00000 0.00000 0.00000 2.06667 R32 2.06681 0.00000 0.00000 0.00000 0.00001 2.06682 R33 1.82805 -0.00000 0.00000 -0.00001 -0.00001 1.82805 R34 2.31260 -0.00003 -0.00003 -0.00001 -0.00004 2.31256 R35 2.86763 0.00000 0.00002 -0.00002 -0.00000 2.86763 R36 2.06061 -0.00000 -0.00003 0.00001 -0.00002 2.06058 R37 2.06408 -0.00000 0.00003 -0.00001 0.00002 2.06410 R38 2.05489 0.00000 -0.00001 0.00001 0.00000 2.05489 R39 2.62761 0.00000 0.00001 -0.00001 0.00000 2.62761 R40 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R41 2.04934 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 A1 1.94394 -0.00000 -0.00000 -0.00000 -0.00000 1.94394 A2 1.94143 0.00000 -0.00001 0.00003 0.00002 1.94145 A3 1.94096 -0.00000 -0.00001 -0.00000 -0.00001 1.94095 A4 1.88275 -0.00000 0.00001 -0.00000 0.00001 1.88276 A5 1.88105 -0.00000 0.00000 -0.00002 -0.00001 1.88104 A6 1.87056 -0.00000 0.00001 -0.00001 -0.00000 1.87056 A7 2.10708 0.00000 0.00000 0.00001 0.00001 2.10709 A8 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-0.00000 -0.00556 D14 3.13819 0.00000 -0.00002 0.00009 0.00007 3.13826 D15 0.00895 0.00001 0.00002 0.00045 0.00047 0.00942 D16 -3.12700 0.00000 0.00016 0.00009 0.00024 -3.12675 D17 -3.13911 0.00001 -0.00003 0.00026 0.00023 -3.13888 D18 0.00813 -0.00000 0.00011 -0.00011 0.00000 0.00813 D19 -3.12634 -0.00001 -0.00008 -0.00026 -0.00034 -3.12669 D20 -0.01581 -0.00001 -0.00005 -0.00027 -0.00032 -0.01613 D21 0.00967 -0.00000 -0.00022 0.00010 -0.00012 0.00955 D22 3.12020 -0.00000 -0.00019 0.00009 -0.00010 3.12010 D23 1.68243 0.00000 0.00117 0.00003 0.00120 1.68363 D24 -1.41005 0.00000 0.00125 0.00006 0.00131 -1.40874 D25 -1.42774 0.00000 0.00114 0.00003 0.00118 -1.42656 D26 1.76297 0.00000 0.00122 0.00007 0.00129 1.76426 D27 0.01211 0.00000 0.00003 -0.00001 0.00002 0.01213 D28 -3.13311 0.00000 0.00002 -0.00005 -0.00003 -3.13315 D29 3.12280 0.00000 0.00006 -0.00002 0.00004 3.12284 D30 -0.02243 -0.00000 0.00005 -0.00006 -0.00001 -0.02244 D31 -1.36614 0.00001 0.00046 0.00012 0.00058 -1.36556 D32 0.77095 0.00000 0.00039 0.00017 0.00057 0.77152 D33 2.80939 0.00000 0.00041 0.00017 0.00058 2.80997 D34 1.72851 0.00001 0.00038 0.00009 0.00048 1.72898 D35 -2.41759 0.00000 0.00032 0.00015 0.00047 -2.41712 D36 -0.37915 0.00000 0.00034 0.00014 0.00048 -0.37867 D37 3.06424 0.00000 -0.00004 0.00007 0.00003 3.06427 D38 -0.08208 0.00001 -0.00002 0.00016 0.00015 -0.08194 D39 -0.02762 0.00000 0.00004 0.00011 0.00014 -0.02747 D40 3.10924 0.00001 0.00006 0.00020 0.00026 3.10950 D41 1.92272 -0.00000 0.00008 -0.00019 -0.00011 1.92261 D42 -1.22424 -0.00000 0.00012 0.00001 0.00013 -1.22411 D43 -0.19375 -0.00000 0.00016 -0.00030 -0.00014 -0.19389 D44 2.94247 0.00000 0.00020 -0.00010 0.00010 2.94257 D45 -2.28721 -0.00000 0.00010 -0.00022 -0.00012 -2.28732 D46 0.84901 0.00000 0.00014 -0.00002 0.00012 0.84914 D47 3.14141 -0.00000 0.00000 0.00001 0.00002 3.14142 D48 0.00450 -0.00000 -0.00007 0.00007 -0.00000 0.00449 D49 0.00508 -0.00000 -0.00004 -0.00018 -0.00022 0.00486 D50 -3.13183 -0.00000 -0.00011 -0.00013 -0.00024 -3.13207 D51 3.13844 0.00000 -0.00005 0.00003 -0.00002 3.13842 D52 -0.00684 -0.00000 -0.00012 -0.00007 -0.00019 -0.00703 D53 -0.00840 0.00000 -0.00001 0.00022 0.00022 -0.00819 D54 3.12950 0.00000 -0.00008 0.00013 0.00005 3.12955 D55 0.00138 0.00000 0.00007 0.00004 0.00011 0.00149 D56 3.14119 0.00000 0.00009 0.00007 0.00016 3.14135 D57 3.13833 0.00000 0.00014 -0.00001 0.00013 3.13846 D58 -0.00504 0.00000 0.00016 0.00002 0.00018 -0.00486 D59 -3.13496 -0.00000 -0.00047 0.00010 -0.00037 -3.13533 D60 0.01126 -0.00000 -0.00054 0.00015 -0.00039 0.01087 D61 -0.00463 0.00000 -0.00005 0.00006 0.00002 -0.00461 D62 -3.14039 -0.00000 -0.00008 0.00005 -0.00003 -3.14042 D63 3.13897 -0.00000 -0.00007 0.00003 -0.00004 3.13893 D64 0.00321 -0.00000 -0.00011 0.00002 -0.00009 0.00312 D65 3.13231 -0.00000 -0.00015 -0.00020 -0.00035 3.13196 D66 -0.01118 -0.00000 -0.00013 -0.00016 -0.00029 -0.01147 D67 0.00135 -0.00000 -0.00000 -0.00002 -0.00002 0.00133 D68 -3.13183 -0.00000 -0.00001 -0.00002 -0.00003 -3.13186 D69 3.13716 0.00000 0.00003 -0.00001 0.00002 3.13718 D70 0.00397 0.00000 0.00003 -0.00001 0.00002 0.00399 D71 0.00525 -0.00000 0.00003 -0.00012 -0.00009 0.00516 D72 -3.13257 0.00000 0.00010 -0.00003 0.00007 -3.13250 D73 3.13837 -0.00000 0.00003 -0.00012 -0.00009 3.13828 D74 0.00055 0.00000 0.00011 -0.00003 0.00008 0.00062 D75 -3.13682 0.00000 0.00021 0.00006 0.00027 -3.13655 D76 -1.06163 0.00000 0.00021 0.00007 0.00028 -1.06135 D77 1.07126 0.00000 0.00020 0.00008 0.00028 1.07154 D78 -0.80934 -0.00000 0.00204 -0.00015 0.00189 -0.80745 D79 1.28296 0.00000 0.00196 -0.00003 0.00193 1.28489 D80 -2.92723 -0.00001 0.00170 -0.00010 0.00161 -2.92563 D81 2.32756 0.00000 0.00206 -0.00006 0.00201 2.32956 D82 -1.86333 0.00000 0.00198 0.00006 0.00204 -1.86128 D83 0.20967 -0.00000 0.00173 -0.00001 0.00172 0.21139 D84 -0.00142 0.00000 0.00003 0.00011 0.00014 -0.00128 D85 3.13802 0.00000 -0.00001 0.00008 0.00007 3.13809 D86 -3.13935 0.00000 0.00003 0.00016 0.00019 -3.13916 D87 0.00009 0.00000 -0.00001 0.00013 0.00012 0.00022 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005277 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-4.002123D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746552 -0.579339 0.970112 2 6 0 1.024152 -0.413099 2.283351 3 6 0 1.271696 -1.281781 3.349244 4 6 0 0.610388 -1.139619 4.562151 5 6 0 -0.329180 -0.124753 4.735433 6 7 0 -1.003853 0.041773 5.989006 7 6 0 -0.460430 1.038285 6.932875 8 6 0 0.759249 0.557488 7.690246 9 6 0 2.015230 1.097238 7.434675 10 6 0 3.143375 0.645736 8.142290 11 6 0 3.017627 -0.344588 9.102476 12 6 0 1.755921 -0.885424 9.363330 13 6 0 0.645096 -0.437999 8.669341 14 1 0 -0.335205 -0.849865 8.875817 15 1 0 1.652468 -1.653407 10.119755 16 1 0 3.880528 -0.696017 9.651355 17 8 0 4.312878 1.271699 7.780390 18 6 0 5.510260 0.894758 8.446319 19 1 0 6.299929 1.507141 8.016391 20 1 0 5.440921 1.089765 9.520190 21 1 0 5.736964 -0.162206 8.280074 22 8 0 2.163743 2.078058 6.494508 23 1 0 3.101581 2.313009 6.462219 24 1 0 -0.219845 1.937915 6.369389 25 1 0 -1.262811 1.262951 7.633646 26 6 0 -2.086407 -0.715352 6.369496 27 8 0 -2.592974 -0.605468 7.478050 28 6 0 -2.637210 -1.696301 5.351111 29 1 0 -2.749594 -1.248892 4.363083 30 1 0 -1.969373 -2.554265 5.246439 31 1 0 -3.601023 -2.043362 5.715872 32 6 0 -0.578518 0.752201 3.683837 33 6 0 0.091072 0.606454 2.473951 34 1 0 -0.118370 1.297115 1.664521 35 1 0 -1.302288 1.548101 3.815496 36 1 0 0.822382 -1.812062 5.384376 37 1 0 1.998062 -2.079062 3.231528 38 1 0 1.482924 0.212863 0.268205 39 1 0 2.830672 -0.557489 1.108999 40 1 0 1.500229 -1.536258 0.501441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508011 0.000000 3 C 2.525705 1.397145 0.000000 4 C 3.808875 2.427336 1.388770 0.000000 5 C 4.323535 2.815555 2.413097 1.393831 0.000000 6 N 5.756718 4.248716 3.728037 2.457107 1.433304 7 C 6.560642 5.092010 4.607101 3.392675 2.489707 8 C 6.886751 5.499702 4.742343 3.561924 3.221964 9 C 6.683837 5.458891 4.785742 3.902371 3.778284 10 C 7.408918 6.319763 5.494707 4.735072 4.925340 11 C 8.234446 7.104865 6.084923 5.200137 5.506407 12 C 8.398803 7.133350 6.046554 4.942487 5.132612 13 C 7.778902 6.397278 5.422917 4.166831 4.064846 14 H 8.179674 6.745310 5.771628 4.425586 4.203404 15 H 9.212951 7.958792 6.791386 5.677752 5.937562 16 H 8.940439 7.907364 6.845855 6.065525 6.497252 17 O 7.509479 6.623572 5.950136 5.466255 5.724557 18 C 8.498949 7.734198 6.977315 6.575271 6.993507 19 H 8.645039 8.024269 7.405639 7.162959 7.574487 20 H 9.462458 8.610359 7.815833 7.272299 7.593617 21 H 8.338642 7.631136 6.745752 6.407813 7.025952 22 O 6.144490 5.023780 4.687959 4.062063 3.763162 23 H 6.353347 5.404656 5.095254 4.662289 4.549132 24 H 6.273395 4.875500 4.659659 3.664234 2.633699 25 H 7.540092 6.055162 5.590661 4.326118 3.346197 26 C 6.622947 5.144270 4.551881 3.274019 2.471197 27 O 7.822112 6.332890 5.695623 4.364552 3.588565 28 C 6.297470 4.946042 4.411218 3.388104 2.859340 29 H 5.672379 4.389190 4.147255 3.367647 2.694575 30 H 5.999617 4.725005 3.965236 3.020702 2.975548 31 H 7.298094 5.986001 5.470313 4.459127 3.917560 32 C 3.813561 2.426485 2.769896 2.400815 1.391787 33 C 2.531452 1.395154 2.392790 2.771108 2.413623 34 H 2.735182 2.147822 3.379538 3.855518 3.390671 35 H 4.681628 3.406772 3.853702 3.382257 2.142817 36 H 4.675407 3.407956 2.150546 1.083132 2.143416 37 H 2.725148 2.150110 1.084952 2.139802 3.390738 38 H 1.090759 2.159424 3.430944 4.585684 4.832579 39 H 1.093199 2.159506 2.823774 4.146420 4.829384 40 H 1.093628 2.159478 2.868269 4.175945 4.823461 6 7 8 9 10 6 N 0.000000 7 C 1.476223 0.000000 8 C 2.503739 1.514065 0.000000 9 C 3.509819 2.526691 1.390731 0.000000 10 C 4.711783 3.821543 2.428206 1.406159 0.000000 11 C 5.100517 4.326244 2.812189 2.421822 1.385103 12 C 4.456693 3.810509 2.423750 2.778111 2.400087 13 C 3.183302 2.533163 1.400947 2.399712 2.773744 14 H 3.094476 2.712160 2.141040 3.375299 3.856864 15 H 5.195456 4.676082 3.404176 3.860997 3.379235 16 H 6.149334 5.407573 3.893534 3.407164 2.149644 17 O 5.743641 4.853579 3.625810 2.330052 1.374969 18 C 7.014245 6.161189 4.822603 3.644126 2.399290 19 H 7.720287 6.862674 5.630927 4.343393 3.274402 20 H 7.423116 6.443817 5.054707 4.010584 2.715600 21 H 7.122445 6.454752 5.063942 4.018981 2.720011 22 O 3.799428 2.856497 2.390507 1.366741 2.392993 23 H 4.715616 3.812396 3.174338 1.898402 2.367316 24 H 2.086796 1.088454 2.146827 2.614791 4.015490 25 H 2.064746 1.088747 2.142337 3.288252 4.478186 26 C 1.374748 2.456916 3.385596 4.609068 5.687352 27 O 2.271889 2.747159 3.554560 4.912905 5.908674 28 C 2.468940 3.836445 4.699687 5.812942 6.833080 29 H 2.712389 4.132225 5.161880 6.135352 7.252524 30 H 2.867586 4.245868 4.806307 5.830859 6.690751 31 H 3.341808 4.565191 5.447435 6.660326 7.655433 32 C 2.449372 3.263747 4.228339 4.573332 5.808755 33 C 3.724693 4.513606 5.259144 5.343411 6.438025 34 H 4.589241 5.285788 6.134054 6.155232 7.281811 35 H 2.661246 3.269050 4.499437 4.930280 6.268918 36 H 2.671594 3.488257 3.306931 3.753750 4.362782 37 H 4.594901 5.427892 5.325995 5.268360 5.731653 38 H 6.240264 6.991121 7.465196 7.240425 8.058889 39 H 6.235155 6.877164 6.989047 6.589177 7.142319 40 H 6.234900 7.199709 7.524078 7.434398 8.114408 11 12 13 14 15 11 C 0.000000 12 C 1.397302 0.000000 13 C 2.413552 1.384103 0.000000 14 H 3.398259 2.147497 1.083170 0.000000 15 H 2.147446 1.082903 2.143762 2.478691 0.000000 16 H 1.081373 2.152392 3.391009 4.289235 2.469868 17 O 2.457228 3.700934 4.143178 5.225483 4.594198 18 C 2.860024 4.255000 5.049336 6.115361 4.916919 19 H 3.921987 5.309108 6.015567 7.093596 6.001008 20 H 2.846788 4.183922 5.104697 6.127072 4.715596 21 H 2.846823 4.188699 5.114168 6.139953 4.721357 22 O 3.660578 4.144718 3.656054 4.526379 5.227586 23 H 3.747109 4.522966 4.298110 5.257445 5.586587 24 H 4.812568 4.564929 3.418022 3.750627 5.519819 25 H 4.802478 4.089018 2.757899 2.620579 4.815053 26 C 5.801535 4.873956 3.581525 3.060464 5.378064 27 O 5.846851 4.748215 3.454319 2.666646 5.108871 28 C 6.919325 6.004583 4.833995 4.294092 6.414293 29 H 7.519339 6.740493 5.543043 5.133542 7.258172 30 H 6.679961 5.797555 4.798989 4.329881 6.138281 31 H 7.626366 6.583435 5.415690 4.698430 6.866252 32 C 6.595215 6.355161 5.269636 5.438977 7.223939 33 C 7.307979 7.242995 6.307193 6.579245 8.124239 34 H 8.237284 8.218765 7.256790 7.527239 9.128660 35 H 7.084920 6.786247 5.594346 5.682634 7.663153 36 H 4.560356 4.190731 3.565175 3.802103 4.810201 37 H 6.206122 6.251592 5.838957 6.230013 6.910014 38 H 8.983897 9.165264 8.467860 8.861487 10.028198 39 H 7.998497 8.330463 7.870819 8.392361 9.153302 40 H 8.814782 8.889435 8.285652 8.600589 9.620233 16 17 18 19 20 16 H 0.000000 17 O 2.749426 0.000000 18 C 2.576568 1.421010 0.000000 19 H 3.657938 2.014820 1.087855 0.000000 20 H 2.375088 2.081461 1.093633 1.781435 0.000000 21 H 2.368907 2.081776 1.093712 1.781341 1.786885 22 O 4.539662 2.631063 4.050796 4.444110 4.568520 23 H 4.453266 2.071025 3.427801 3.646136 4.039805 24 H 5.875539 4.793782 6.183520 6.738371 6.533848 25 H 5.861966 5.577627 6.831580 7.576355 6.966280 26 C 6.809940 6.847616 8.038345 8.830763 8.357390 27 O 6.829179 7.162818 8.297628 9.156236 8.460946 28 C 7.872330 7.938145 9.092589 9.860944 9.507869 29 H 8.498824 8.240745 9.460087 10.140821 9.957389 30 H 7.554980 7.779820 8.836284 9.620240 9.298191 31 H 8.560197 8.825061 9.955068 10.766955 10.297867 32 C 7.588920 6.401358 7.731415 8.164190 8.391103 33 C 8.220191 6.813553 8.069690 8.371367 8.860246 34 H 9.151682 7.552514 8.822480 9.032438 9.626019 35 H 8.121262 6.879453 8.263304 8.685788 8.844460 36 H 5.367022 5.237751 6.219210 6.924460 6.845178 37 H 6.831594 6.105581 6.955083 7.366263 7.838495 38 H 9.727182 8.097079 9.141442 9.214829 10.101183 39 H 8.607743 7.074626 7.945154 8.000657 8.959630 40 H 9.491721 8.293294 9.225577 9.421989 10.186407 21 22 23 24 25 21 H 0.000000 22 O 4.579841 0.000000 23 H 4.046793 0.967360 0.000000 24 H 6.598849 2.390980 3.343828 0.000000 25 H 7.172572 3.701797 4.639265 1.772483 0.000000 26 C 8.072262 5.087488 6.007893 3.244053 2.487985 27 O 8.380191 5.549326 6.478995 3.650982 2.298812 28 C 9.003281 6.213074 7.088219 4.481972 3.981974 29 H 9.409855 6.304954 7.164479 4.536589 4.383659 30 H 8.620472 6.332357 7.133236 4.949904 4.557316 31 H 9.864679 7.129159 8.028693 5.264031 4.480714 32 C 7.864277 4.144606 4.868127 2.957492 4.041054 33 C 8.134987 4.756728 5.280320 4.128426 5.374611 34 H 8.954334 5.398767 5.866688 4.749390 6.077940 35 H 8.509329 4.412632 5.194640 2.801072 3.828986 36 H 5.938031 4.262004 4.834533 4.014825 4.343150 37 H 6.568223 5.287356 5.562859 5.558902 6.417241 38 H 9.078964 6.535236 6.737690 6.565034 7.930413 39 H 7.747716 6.032794 6.080306 6.573006 7.914646 40 H 8.963542 7.029964 7.274068 7.032877 8.144834 26 27 28 29 30 26 C 0.000000 27 O 1.223755 0.000000 28 C 1.517483 2.390762 0.000000 29 H 2.179490 3.184579 1.090414 0.000000 30 H 2.157906 3.027668 1.092275 1.758709 0.000000 31 H 2.117758 2.487764 1.087400 1.784980 1.773040 32 C 3.411775 4.505258 3.607378 3.029740 3.912661 33 C 4.654445 5.806365 4.585222 3.883364 4.682122 34 H 5.482698 6.598530 5.375504 4.548377 5.575794 35 H 3.501568 4.440499 3.829657 3.196517 4.395680 36 H 3.261025 4.183778 3.461688 3.757554 2.892021 37 H 5.328174 6.425110 5.111251 4.950741 4.475068 38 H 7.129338 8.322528 6.815889 6.067863 6.660192 39 H 7.202459 8.365587 7.013568 6.496651 6.644242 40 H 6.926177 8.142098 6.376780 5.749423 5.965693 31 32 33 34 35 31 H 0.000000 32 C 4.591283 0.000000 33 C 5.582397 1.390474 0.000000 34 H 6.300882 2.141565 1.084461 0.000000 35 H 4.668428 1.083806 2.151255 2.468066 0.000000 36 H 4.441835 3.380799 3.854168 4.938555 4.273910 37 H 6.125602 3.854789 3.379724 4.281748 4.938587 38 H 7.785509 4.025787 2.637703 2.385255 4.703567 39 H 8.049708 4.468518 3.274640 3.527749 5.370289 40 H 7.312334 4.436877 3.235388 3.464192 5.324504 36 37 38 39 40 36 H 0.000000 37 H 2.467442 0.000000 38 H 5.541827 3.781477 0.000000 39 H 4.887334 2.741086 1.765446 0.000000 40 H 4.937470 2.827693 1.764688 1.759885 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619544 3.656085 0.628869 2 6 0 2.984342 2.318766 0.342179 3 6 0 2.143083 1.712608 1.278592 4 6 0 1.554821 0.480152 1.026234 5 6 0 1.804630 -0.185333 -0.172719 6 7 0 1.188149 -1.449106 -0.450548 7 6 0 -0.044526 -1.446682 -1.262793 8 6 0 -1.283218 -1.049537 -0.487996 9 6 0 -1.915903 0.165130 -0.729709 10 6 0 -3.066081 0.527006 -0.006229 11 6 0 -3.582600 -0.322179 0.958448 12 6 0 -2.950506 -1.544691 1.200060 13 6 0 -1.820643 -1.902240 0.485002 14 1 0 -1.333922 -2.853059 0.664736 15 1 0 -3.356857 -2.215064 1.947160 16 1 0 -4.467353 -0.051074 1.517986 17 8 0 -3.578186 1.754389 -0.355255 18 6 0 -4.748991 2.207517 0.310446 19 1 0 -4.980281 3.181354 -0.115669 20 1 0 -5.587047 1.525991 0.139510 21 1 0 -4.575172 2.311651 1.385225 22 8 0 -1.427051 1.018027 -1.679220 23 1 0 -1.996296 1.800077 -1.691173 24 1 0 0.106492 -0.767502 -2.099836 25 1 0 -0.159388 -2.459780 -1.644643 26 6 0 1.656080 -2.642278 0.046758 27 8 0 1.063849 -3.696470 -0.141705 28 6 0 2.949254 -2.602059 0.839752 29 1 0 3.719659 -2.008391 0.346765 30 1 0 2.779993 -2.162760 1.825364 31 1 0 3.290592 -3.626819 0.965426 32 6 0 2.634298 0.412008 -1.117128 33 6 0 3.215873 1.648412 -0.859267 34 1 0 3.862235 2.097234 -1.605477 35 1 0 2.825802 -0.097198 -2.054502 36 1 0 0.893811 0.028417 1.755740 37 1 0 1.939281 2.215023 2.218361 38 1 0 4.196233 4.013632 -0.225148 39 1 0 2.864444 4.410956 0.863555 40 1 0 4.295094 3.597395 1.486897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3904224 0.2301994 0.1660208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0384602791 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.00D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.09D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000028 -0.000050 -0.000140 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) = -939.965311785 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0041 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 0.000002810 0.000002136 0.000002205 2 6 -0.000001042 0.000001669 -0.000000954 3 6 0.000004918 0.000005251 0.000007822 4 6 0.000002489 -0.000004366 -0.000004810 5 6 -0.000000974 0.000007335 0.000003787 6 7 0.000008865 0.000000160 -0.000006249 7 6 -0.000002182 -0.000003871 0.000001728 8 6 0.000006014 0.000001251 -0.000007158 9 6 -0.000006717 -0.000003503 -0.000001739 10 6 -0.000001219 0.000002420 0.000007822 11 6 -0.000000147 -0.000001647 -0.000001485 12 6 -0.000003324 -0.000001153 -0.000000584 13 6 0.000000969 -0.000000614 0.000003972 14 1 -0.000000939 -0.000000996 0.000000929 15 1 -0.000001490 -0.000000771 0.000000199 16 1 -0.000003026 -0.000000440 -0.000000419 17 8 0.000000127 -0.000004369 -0.000004026 18 6 0.000003270 0.000002935 0.000000465 19 1 0.000001300 -0.000000630 0.000000802 20 1 -0.000000427 -0.000001088 0.000000017 21 1 0.000000606 -0.000000454 -0.000000349 22 8 0.000000546 0.000001864 0.000001979 23 1 0.000000389 -0.000000050 -0.000001788 24 1 0.000000300 0.000001909 0.000000358 25 1 0.000000150 0.000000331 0.000001211 26 6 -0.000002720 0.000005306 0.000003033 27 8 0.000002195 -0.000003643 -0.000008992 28 6 0.000003760 0.000001825 0.000001479 29 1 -0.000004816 0.000001209 0.000002119 30 1 -0.000001713 -0.000000928 0.000003248 31 1 -0.000003314 -0.000001398 -0.000001555 32 6 0.000000586 0.000001223 0.000003342 33 6 -0.000004486 -0.000007586 -0.000003995 34 1 0.000002578 0.000002886 0.000000502 35 1 -0.000000286 -0.000000928 -0.000001124 36 1 -0.000000234 0.000000691 0.000000964 37 1 0.000000393 -0.000000192 -0.000000981 38 1 0.000002472 0.000002409 0.000000824 39 1 -0.000001099 -0.000004867 0.000000101 40 1 -0.000004585 0.000000682 -0.000002702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008992 RMS 0.000003098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013835 RMS 0.000002668 Search for a local minimum. Step number 27 out of a maximum of 206 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 20 21 22 23 24 25 26 27 DE= -8.57D-08 DEPred=-4.00D-08 R= 2.14D+00 Trust test= 2.14D+00 RLast= 5.86D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 0 1 0 1 1 0 Eigenvalues --- 0.00035 0.00235 0.00322 0.00423 0.00723 Eigenvalues --- 0.00971 0.01473 0.01741 0.01845 0.01918 Eigenvalues --- 0.01945 0.02057 0.02432 0.02618 0.02657 Eigenvalues --- 0.02684 0.02718 0.02792 0.02818 0.02832 Eigenvalues --- 0.02836 0.02841 0.02848 0.02852 0.02858 Eigenvalues --- 0.02891 0.02906 0.03006 0.04060 0.06452 Eigenvalues --- 0.06709 0.06964 0.07071 0.07122 0.07129 Eigenvalues --- 0.10054 0.10128 0.10680 0.13499 0.15407 Eigenvalues --- 0.15663 0.15671 0.15862 0.15951 0.15992 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16012 0.16022 0.16054 0.16070 0.16326 Eigenvalues --- 0.16673 0.21994 0.22159 0.22540 0.23046 Eigenvalues --- 0.23230 0.23991 0.24365 0.24812 0.24919 Eigenvalues --- 0.24956 0.25081 0.25703 0.26075 0.26936 Eigenvalues --- 0.28752 0.30194 0.30610 0.31300 0.31918 Eigenvalues --- 0.31989 0.32033 0.32061 0.32128 0.32182 Eigenvalues --- 0.32192 0.32205 0.32232 0.32316 0.32500 Eigenvalues --- 0.32869 0.33263 0.33319 0.33354 0.33467 Eigenvalues --- 0.33592 0.33865 0.34845 0.37446 0.40880 Eigenvalues --- 0.43258 0.43724 0.47715 0.49736 0.50269 Eigenvalues --- 0.50304 0.50602 0.50832 0.51649 0.52504 Eigenvalues --- 0.53452 0.54317 0.56221 0.56326 0.56462 Eigenvalues --- 0.56745 0.56959 0.57256 1.00341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.30031278D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88075 -0.58681 -0.15740 -0.11250 -0.00708 RFO-DIIS coefs: -0.02000 0.00304 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051318 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84973 -0.00000 0.00003 -0.00002 0.00001 2.84973 R2 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R3 2.06585 -0.00000 -0.00001 -0.00000 -0.00001 2.06584 R4 2.06666 0.00000 -0.00000 0.00001 0.00001 2.06667 R5 2.64022 0.00000 0.00002 -0.00001 0.00001 2.64023 R6 2.63646 -0.00000 -0.00001 0.00000 -0.00000 2.63645 R7 2.62440 -0.00000 0.00001 -0.00002 -0.00000 2.62439 R8 2.05026 0.00000 -0.00001 0.00001 -0.00000 2.05026 R9 2.63396 0.00000 -0.00000 0.00001 0.00001 2.63397 R10 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 R11 2.70855 -0.00000 0.00000 -0.00002 -0.00002 2.70854 R12 2.63010 -0.00000 -0.00001 0.00000 -0.00001 2.63009 R13 2.78966 -0.00000 0.00004 -0.00004 0.00000 2.78966 R14 2.59790 0.00000 0.00007 -0.00004 0.00004 2.59793 R15 2.86117 -0.00000 0.00003 -0.00003 0.00000 2.86117 R16 2.05688 0.00000 -0.00004 0.00003 -0.00001 2.05687 R17 2.05743 0.00000 0.00000 -0.00000 0.00000 2.05743 R18 2.62810 -0.00001 0.00008 -0.00007 0.00001 2.62811 R19 2.64741 0.00000 -0.00004 0.00003 -0.00000 2.64740 R20 2.65726 0.00000 -0.00003 0.00003 -0.00001 2.65725 R21 2.58277 0.00000 0.00005 -0.00003 0.00002 2.58278 R22 2.61746 0.00000 0.00004 -0.00002 0.00002 2.61748 R23 2.59832 0.00001 -0.00003 0.00003 0.00000 2.59832 R24 2.64052 0.00000 -0.00002 0.00001 -0.00000 2.64051 R25 2.04350 -0.00000 -0.00000 -0.00001 -0.00001 2.04349 R26 2.61558 -0.00000 0.00004 -0.00003 0.00001 2.61558 R27 2.04639 0.00000 0.00000 0.00000 0.00000 2.04639 R28 2.04689 0.00000 -0.00001 0.00001 -0.00000 2.04689 R29 2.68532 0.00000 -0.00004 0.00003 -0.00000 2.68532 R30 2.05575 0.00000 -0.00000 0.00000 0.00000 2.05575 R31 2.06667 -0.00000 0.00000 -0.00000 -0.00000 2.06667 R32 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 R33 1.82805 0.00000 -0.00000 0.00000 -0.00000 1.82804 R34 2.31256 -0.00001 -0.00005 0.00003 -0.00003 2.31253 R35 2.86763 -0.00000 0.00002 -0.00002 -0.00000 2.86762 R36 2.06058 -0.00000 0.00001 -0.00001 -0.00000 2.06058 R37 2.06410 -0.00000 0.00000 -0.00000 0.00000 2.06410 R38 2.05489 0.00000 -0.00002 0.00002 0.00000 2.05489 R39 2.62761 0.00000 0.00003 -0.00002 0.00001 2.62762 R40 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04809 R41 2.04933 0.00000 -0.00001 0.00001 -0.00000 2.04933 A1 1.94394 -0.00000 -0.00000 0.00000 -0.00000 1.94394 A2 1.94145 0.00000 0.00002 0.00001 0.00002 1.94147 A3 1.94095 -0.00000 -0.00002 -0.00001 -0.00002 1.94093 A4 1.88276 0.00000 0.00001 0.00000 0.00002 1.88277 A5 1.88104 -0.00000 -0.00001 -0.00001 -0.00002 1.88102 A6 1.87056 0.00000 0.00000 -0.00000 0.00000 1.87057 A7 2.10709 0.00000 0.00000 0.00000 0.00000 2.10710 A8 2.11755 -0.00000 0.00001 -0.00001 -0.00000 2.11754 A9 2.05855 0.00000 -0.00001 0.00001 -0.00000 2.05855 A10 2.11564 -0.00000 -0.00001 0.00000 -0.00001 2.11563 A11 2.08604 -0.00000 0.00000 -0.00001 -0.00001 2.08603 A12 2.08149 0.00000 0.00001 0.00001 0.00002 2.08151 A13 2.09914 -0.00000 0.00001 -0.00000 0.00000 2.09914 A14 2.10161 0.00000 -0.00002 0.00002 0.00001 2.10162 A15 2.08242 -0.00000 0.00001 -0.00002 -0.00001 2.08241 A16 2.10671 -0.00000 -0.00005 0.00003 -0.00002 2.10669 A17 2.07785 0.00000 0.00001 -0.00000 0.00000 2.07786 A18 2.09820 0.00000 0.00004 -0.00003 0.00001 2.09822 A19 2.05370 -0.00000 -0.00001 0.00001 -0.00000 2.05370 A20 2.15166 0.00001 -0.00002 0.00005 0.00004 2.15169 A21 2.07680 -0.00001 0.00004 -0.00007 -0.00003 2.07676 A22 1.98451 -0.00000 -0.00001 -0.00001 -0.00002 1.98449 A23 1.88420 0.00000 -0.00003 0.00004 0.00001 1.88421 A24 1.85411 0.00000 0.00001 0.00001 0.00002 1.85413 A25 1.92130 0.00000 -0.00004 0.00003 -0.00001 1.92129 A26 1.91478 0.00000 0.00007 -0.00006 0.00001 1.91479 A27 1.90239 -0.00000 0.00001 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0.00004 -0.00002 0.00002 2.08355 A65 2.09932 -0.00000 -0.00003 0.00002 -0.00001 2.09931 A66 2.11476 0.00000 0.00002 -0.00001 0.00001 2.11477 A67 2.08588 -0.00000 0.00001 -0.00001 -0.00000 2.08588 A68 2.08253 -0.00000 -0.00002 0.00002 -0.00001 2.08253 D1 -3.08258 0.00000 0.00071 0.00045 0.00116 -3.08143 D2 0.05971 0.00000 0.00092 0.00036 0.00128 0.06099 D3 -0.98153 0.00000 0.00074 0.00046 0.00119 -0.98034 D4 2.16076 0.00000 0.00094 0.00037 0.00132 2.16208 D5 1.10207 0.00000 0.00074 0.00046 0.00120 1.10327 D6 -2.03882 0.00000 0.00095 0.00037 0.00132 -2.03750 D7 -3.13942 0.00000 -0.00001 0.00006 0.00005 -3.13937 D8 0.00890 0.00000 0.00020 -0.00009 0.00011 0.00901 D9 0.00150 0.00000 -0.00021 0.00014 -0.00007 0.00143 D10 -3.13337 0.00000 0.00001 -0.00001 -0.00001 -3.13338 D11 3.13535 -0.00000 -0.00024 0.00009 -0.00015 3.13520 D12 -0.00402 -0.00000 -0.00017 0.00000 -0.00017 -0.00418 D13 -0.00556 -0.00000 -0.00004 0.00001 -0.00003 -0.00558 D14 3.13826 -0.00000 0.00003 -0.00008 -0.00005 3.13822 D15 0.00942 -0.00000 0.00038 -0.00024 0.00015 0.00957 D16 -3.12675 -0.00000 0.00026 -0.00015 0.00011 -3.12664 D17 -3.13888 0.00000 0.00017 -0.00008 0.00009 -3.13879 D18 0.00813 0.00000 0.00005 0.00000 0.00005 0.00818 D19 -3.12669 0.00000 -0.00036 0.00021 -0.00014 -3.12683 D20 -0.01613 0.00000 -0.00031 0.00018 -0.00013 -0.01626 D21 0.00955 -0.00000 -0.00023 0.00013 -0.00010 0.00944 D22 3.12010 -0.00000 -0.00019 0.00010 -0.00009 3.12001 D23 1.68363 -0.00000 0.00065 -0.00029 0.00036 1.68399 D24 -1.40874 -0.00000 0.00043 -0.00008 0.00035 -1.40839 D25 -1.42656 -0.00000 0.00060 -0.00025 0.00035 -1.42621 D26 1.76426 -0.00000 0.00038 -0.00005 0.00034 1.76460 D27 0.01213 0.00000 0.00007 -0.00003 0.00003 0.01216 D28 -3.13315 -0.00000 0.00008 -0.00009 -0.00001 -3.13315 D29 3.12284 0.00000 0.00011 -0.00007 0.00004 3.12288 D30 -0.02244 -0.00000 0.00013 -0.00012 0.00001 -0.02243 D31 -1.36556 0.00000 -0.00006 0.00015 0.00009 -1.36548 D32 0.77152 0.00000 -0.00014 0.00020 0.00006 0.77158 D33 2.80997 0.00000 -0.00014 0.00022 0.00008 2.81004 D34 1.72898 0.00000 0.00015 -0.00005 0.00010 1.72908 D35 -2.41712 -0.00000 0.00007 0.00001 0.00007 -2.41705 D36 -0.37867 0.00000 0.00007 0.00002 0.00009 -0.37859 D37 3.06427 -0.00000 0.00045 -0.00041 0.00005 3.06432 D38 -0.08194 -0.00000 0.00032 -0.00025 0.00007 -0.08187 D39 -0.02747 -0.00000 0.00023 -0.00020 0.00003 -0.02744 D40 3.10950 0.00000 0.00010 -0.00005 0.00005 3.10955 D41 1.92261 -0.00000 -0.00015 -0.00004 -0.00019 1.92242 D42 -1.22411 -0.00000 0.00005 -0.00018 -0.00013 -1.22424 D43 -0.19389 -0.00000 -0.00007 -0.00010 -0.00017 -0.19406 D44 2.94257 -0.00000 0.00013 -0.00024 -0.00011 2.94246 D45 -2.28732 -0.00000 -0.00010 -0.00007 -0.00017 -2.28749 D46 0.84914 -0.00000 0.00010 -0.00021 -0.00011 0.84903 D47 3.14142 -0.00000 0.00006 -0.00006 -0.00001 3.14142 D48 0.00449 0.00000 0.00002 -0.00000 0.00002 0.00452 D49 0.00486 0.00000 -0.00014 0.00007 -0.00006 0.00479 D50 -3.13207 0.00000 -0.00017 0.00013 -0.00004 -3.13211 D51 3.13842 -0.00000 -0.00006 0.00005 -0.00001 3.13841 D52 -0.00703 0.00000 -0.00021 0.00015 -0.00006 -0.00709 D53 -0.00819 -0.00000 0.00013 -0.00008 0.00005 -0.00814 D54 3.12955 -0.00000 -0.00002 0.00001 -0.00001 3.12954 D55 0.00149 0.00000 0.00008 -0.00003 0.00006 0.00154 D56 3.14135 -0.00000 0.00011 -0.00010 0.00001 3.14136 D57 3.13846 -0.00000 0.00012 -0.00009 0.00003 3.13849 D58 -0.00486 -0.00000 0.00015 -0.00016 -0.00001 -0.00488 D59 -3.13533 0.00000 -0.00016 0.00012 -0.00004 -3.13536 D60 0.01087 0.00000 -0.00019 0.00018 -0.00001 0.01086 D61 -0.00461 -0.00000 -0.00002 -0.00001 -0.00003 -0.00464 D62 -3.14042 -0.00000 -0.00007 0.00003 -0.00004 -3.14046 D63 3.13893 0.00000 -0.00005 0.00007 0.00002 3.13895 D64 0.00312 0.00000 -0.00010 0.00011 0.00001 0.00313 D65 3.13196 -0.00000 -0.00031 0.00004 -0.00027 3.13168 D66 -0.01147 -0.00000 -0.00028 -0.00004 -0.00032 -0.01179 D67 0.00133 0.00000 0.00001 -0.00000 0.00001 0.00134 D68 -3.13186 0.00000 0.00000 0.00001 0.00001 -3.13185 D69 3.13718 0.00000 0.00006 -0.00004 0.00002 3.13720 D70 0.00399 0.00000 0.00005 -0.00003 0.00002 0.00401 D71 0.00516 0.00000 -0.00007 0.00005 -0.00002 0.00514 D72 -3.13250 0.00000 0.00008 -0.00005 0.00003 -3.13247 D73 3.13828 0.00000 -0.00006 0.00004 -0.00002 3.13826 D74 0.00062 0.00000 0.00009 -0.00006 0.00003 0.00066 D75 -3.13655 0.00000 0.00036 -0.00009 0.00027 -3.13628 D76 -1.06135 0.00000 0.00036 -0.00008 0.00027 -1.06107 D77 1.07154 0.00000 0.00035 -0.00008 0.00027 1.07181 D78 -0.80745 -0.00000 0.00067 -0.00018 0.00049 -0.80695 D79 1.28489 0.00000 0.00057 -0.00005 0.00053 1.28542 D80 -2.92563 -0.00000 0.00053 -0.00009 0.00044 -2.92519 D81 2.32956 -0.00000 0.00054 -0.00003 0.00051 2.33008 D82 -1.86128 0.00000 0.00044 0.00011 0.00055 -1.86074 D83 0.21139 0.00000 0.00039 0.00007 0.00046 0.21184 D84 -0.00128 -0.00000 0.00011 -0.00006 0.00005 -0.00123 D85 3.13809 0.00000 0.00004 0.00003 0.00006 3.13815 D86 -3.13916 0.00000 0.00009 -0.00001 0.00008 -3.13907 D87 0.00022 0.00000 0.00002 0.00008 0.00010 0.00032 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003297 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.616265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746599 -0.579380 0.970173 2 6 0 1.024280 -0.413058 2.283451 3 6 0 1.271454 -1.282035 3.349195 4 6 0 0.610169 -1.139824 4.562106 5 6 0 -0.329133 -0.124726 4.735489 6 7 0 -1.003885 0.041714 5.989022 7 6 0 -0.460556 1.038206 6.932969 8 6 0 0.759167 0.557436 7.690289 9 6 0 2.015134 1.097166 7.434587 10 6 0 3.143335 0.645719 8.142141 11 6 0 3.017665 -0.344594 9.102361 12 6 0 1.755984 -0.885432 9.363325 13 6 0 0.645098 -0.438039 8.669403 14 1 0 -0.335183 -0.849896 8.875995 15 1 0 1.652588 -1.653395 10.119779 16 1 0 3.880603 -0.696018 9.651175 17 8 0 4.312801 1.271679 7.780108 18 6 0 5.510217 0.895080 8.446163 19 1 0 6.299783 1.507618 8.016264 20 1 0 5.440739 1.090145 9.520013 21 1 0 5.737202 -0.161841 8.280020 22 8 0 2.163575 2.077953 6.494358 23 1 0 3.101403 2.312928 6.461995 24 1 0 -0.220028 1.937895 6.369559 25 1 0 -1.262951 1.262765 7.633760 26 6 0 -2.086458 -0.715446 6.369454 27 8 0 -2.593076 -0.605551 7.477967 28 6 0 -2.637216 -1.696460 5.351108 29 1 0 -2.749135 -1.249319 4.362909 30 1 0 -1.969607 -2.554662 5.246928 31 1 0 -3.601243 -2.043159 5.715654 32 6 0 -0.578116 0.752505 3.684044 33 6 0 0.091538 0.606775 2.474185 34 1 0 -0.117581 1.297691 1.664890 35 1 0 -1.301675 1.548585 3.815765 36 1 0 0.821941 -1.812430 5.384255 37 1 0 1.997551 -2.079543 3.231362 38 1 0 1.484196 0.213716 0.268817 39 1 0 2.830731 -0.559234 1.109183 40 1 0 1.498906 -1.535591 0.500770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508015 0.000000 3 C 2.525714 1.397149 0.000000 4 C 3.808879 2.427333 1.388768 0.000000 5 C 4.323538 2.815555 2.413101 1.393835 0.000000 6 N 5.756715 4.248708 3.728025 2.457090 1.433296 7 C 6.560721 5.092045 4.607257 3.392824 2.489699 8 C 6.886750 5.499640 4.742487 3.562080 3.221891 9 C 6.683679 5.458642 4.785822 3.902461 3.778061 10 C 7.408702 6.319466 5.494771 4.735160 4.925129 11 C 8.234271 7.104632 6.084979 5.200225 5.506266 12 C 8.398735 7.133242 6.046637 4.942601 5.132568 13 C 7.778909 6.397248 5.423031 4.166966 4.064846 14 H 8.179794 6.745414 5.771790 4.425764 4.203535 15 H 9.212906 7.958721 6.791464 5.677862 5.937561 16 H 8.940211 7.907086 6.845877 6.065585 6.497093 17 O 7.509129 6.623137 5.950146 5.466293 5.724264 18 C 8.498781 7.733943 6.977537 6.575500 6.993362 19 H 8.644909 8.024032 7.405930 7.163230 7.574336 20 H 9.462228 8.610027 7.815957 7.272414 7.593353 21 H 8.338652 7.631094 6.746168 6.408261 7.026059 22 O 6.144258 5.023432 4.688011 4.062112 3.762845 23 H 6.353034 5.404227 5.095291 4.662330 4.548797 24 H 6.273568 4.875609 4.659943 3.664487 2.633722 25 H 7.540177 6.055213 5.590770 4.326207 3.346210 26 C 6.622920 5.144273 4.551765 3.273897 2.471231 27 O 7.822074 6.332875 5.695523 4.364455 3.588568 28 C 6.297483 4.946129 4.411021 3.387901 2.859472 29 H 5.671957 4.388865 4.146543 3.366985 2.694426 30 H 6.000214 4.725677 3.965533 3.020925 2.976124 31 H 7.298058 5.986042 5.470157 4.458999 3.917628 32 C 3.813570 2.426493 2.769907 2.400818 1.391784 33 C 2.531451 1.395151 2.392791 2.771102 2.413618 34 H 2.735177 2.147820 3.379540 3.855511 3.390664 35 H 4.681624 3.406772 3.853712 3.382266 2.142825 36 H 4.675417 3.407956 2.150547 1.083131 2.143412 37 H 2.725150 2.150108 1.084952 2.139809 3.390747 38 H 1.090760 2.159426 3.430927 4.585666 4.832583 39 H 1.093194 2.159523 2.823374 4.146162 4.829455 40 H 1.093632 2.159468 2.868719 4.176235 4.823392 6 7 8 9 10 6 N 0.000000 7 C 1.476224 0.000000 8 C 2.503723 1.514066 0.000000 9 C 3.509717 2.526686 1.390736 0.000000 10 C 4.711707 3.821541 2.428214 1.406156 0.000000 11 C 5.100488 4.326247 2.812191 2.421819 1.385111 12 C 4.456725 3.810519 2.423749 2.778108 2.400095 13 C 3.183355 2.533174 1.400945 2.399714 2.773757 14 H 3.094632 2.712194 2.141047 3.375307 3.856876 15 H 5.195517 4.676093 3.404174 3.860995 3.379246 16 H 6.149296 5.407572 3.893531 3.407161 2.149652 17 O 5.743514 4.853565 3.625814 2.330045 1.374971 18 C 7.014222 6.161199 4.822637 3.644136 2.399321 19 H 7.720243 6.862657 5.630945 4.343390 3.274428 20 H 7.422957 6.443662 5.054581 4.010464 2.715531 21 H 7.122666 6.454988 5.064186 4.019160 2.720167 22 O 3.799267 2.856487 2.390519 1.366750 2.392993 23 H 4.715454 3.812386 3.174355 1.898418 2.367327 24 H 2.086801 1.088451 2.146815 2.614777 4.015468 25 H 2.064762 1.088748 2.142345 3.288303 4.478231 26 C 1.374767 2.456909 3.385619 4.609027 5.687348 27 O 2.271880 2.747108 3.554596 4.912915 5.908741 28 C 2.468998 3.836473 4.699705 5.812882 6.833040 29 H 2.712362 4.132260 5.161782 6.135101 7.252239 30 H 2.867838 4.246018 4.806388 5.830941 6.690805 31 H 3.341810 4.565148 5.447517 6.660335 7.655536 32 C 2.449373 3.263581 4.228046 4.572780 5.808204 33 C 3.724691 4.513502 5.258888 5.342873 6.437446 34 H 4.589241 5.285606 6.133685 6.154518 7.281032 35 H 2.661275 3.268781 4.499042 4.929592 6.268239 36 H 2.671561 3.488473 3.307264 3.754108 4.363176 37 H 4.594893 5.428125 5.326282 5.268671 5.731983 38 H 6.240262 6.990906 7.464720 7.239520 8.057829 39 H 6.235242 6.877563 6.989226 6.589355 7.142278 40 H 6.234802 7.199799 7.524437 7.434764 8.114974 11 12 13 14 15 11 C 0.000000 12 C 1.397300 0.000000 13 C 2.413557 1.384108 0.000000 14 H 3.398258 2.147494 1.083170 0.000000 15 H 2.147449 1.082904 2.143762 2.478677 0.000000 16 H 1.081369 2.152381 3.391006 4.289223 2.469861 17 O 2.457248 3.700948 4.143191 5.225495 4.594220 18 C 2.860106 4.255077 5.049399 6.115423 4.917014 19 H 3.922065 5.309179 6.015616 7.093644 6.001100 20 H 2.846787 4.183883 5.104611 6.126972 4.715593 21 H 2.847021 4.188942 5.114434 6.140234 4.721602 22 O 3.660584 4.144726 3.656065 4.526398 5.227594 23 H 3.747128 4.522983 4.298128 5.257469 5.586606 24 H 4.812547 4.564913 3.418009 3.750634 5.519801 25 H 4.802505 4.089023 2.757887 2.620541 4.815044 26 C 5.801584 4.874066 3.581636 3.060685 5.378211 27 O 5.846979 4.748392 3.454469 2.666884 5.109091 28 C 6.919329 6.004652 4.834075 4.294282 6.414397 29 H 7.519103 6.740375 5.543003 5.133678 7.258098 30 H 6.679943 5.797506 4.798969 4.329861 6.138180 31 H 7.626588 6.583745 5.415944 4.698806 6.866656 32 C 6.594803 6.354927 5.269483 5.439032 7.223786 33 C 7.307533 7.242742 6.307043 6.579298 8.124060 34 H 8.236676 8.218404 7.256559 7.527252 9.128393 35 H 7.084414 6.785951 5.594140 5.682671 7.662959 36 H 4.560708 4.191033 3.565449 3.802323 4.810453 37 H 6.206393 6.251818 5.839174 6.230214 6.910202 38 H 8.983025 9.164719 8.467509 8.861429 10.027758 39 H 7.998244 8.330207 7.870744 8.392310 9.152926 40 H 8.815467 8.890088 8.286143 8.601073 9.620958 16 17 18 19 20 16 H 0.000000 17 O 2.749458 0.000000 18 C 2.576682 1.421008 0.000000 19 H 3.658057 2.014829 1.087856 0.000000 20 H 2.375206 2.081459 1.093633 1.781433 0.000000 21 H 2.369045 2.081780 1.093712 1.781335 1.786880 22 O 4.539669 2.631046 4.050771 4.444064 4.568387 23 H 4.453288 2.071016 3.427769 3.646082 4.039699 24 H 5.875515 4.793749 6.183483 6.738302 6.533631 25 H 5.861991 5.577679 6.831617 7.576359 6.966147 26 C 6.809984 6.847563 8.038407 8.830801 8.357325 27 O 6.829315 7.162850 8.297751 9.156320 8.460941 28 C 7.872320 7.938049 9.092640 9.860990 9.507801 29 H 8.498548 8.240365 9.459826 10.140544 9.957050 30 H 7.554926 7.779880 8.836492 9.620507 9.298231 31 H 8.560440 8.825089 9.955281 10.767132 10.297969 32 C 7.588481 6.400652 7.730842 8.163567 8.390421 33 C 8.219700 6.812780 8.069060 8.370691 8.859531 34 H 9.151016 7.551480 8.821557 9.031422 9.625018 35 H 8.120730 6.878592 8.262538 8.684932 8.843572 36 H 5.367345 5.238124 6.219793 6.925096 6.845636 37 H 6.831839 6.105912 6.955671 7.366968 7.838980 38 H 9.726203 8.095665 9.140137 9.213415 10.099852 39 H 8.607355 7.074603 7.945184 8.000873 8.959613 40 H 9.492485 8.293824 9.226486 9.422961 10.187212 21 22 23 24 25 21 H 0.000000 22 O 4.579965 0.000000 23 H 4.046867 0.967359 0.000000 24 H 6.599041 2.390973 3.343815 0.000000 25 H 7.172816 3.701870 4.639338 1.772482 0.000000 26 C 8.072571 5.087382 6.007788 3.244037 2.487962 27 O 8.380556 5.549271 6.478952 3.650896 2.298719 28 C 9.003580 6.212954 7.088089 4.482027 3.981974 29 H 9.409797 6.304643 7.164116 4.536668 4.383808 30 H 8.620913 6.332487 7.133370 4.950191 4.557311 31 H 9.865186 7.129029 8.028573 5.263933 4.480610 32 C 7.863986 4.143857 4.867319 2.957257 4.040992 33 C 8.134618 4.755995 5.279476 4.128304 5.374586 34 H 8.953696 5.397800 5.865559 4.749133 6.077870 35 H 8.508873 4.411694 5.193636 2.800604 3.828874 36 H 5.938830 4.262322 4.834879 4.015154 4.343256 37 H 6.568982 5.287672 5.563207 5.559293 6.417398 38 H 9.077912 6.534087 6.736283 6.564771 7.930303 39 H 7.747670 6.033238 6.080721 6.573761 7.915050 40 H 8.964768 7.030119 7.274290 7.032959 8.144826 26 27 28 29 30 26 C 0.000000 27 O 1.223740 0.000000 28 C 1.517481 2.390723 0.000000 29 H 2.179537 3.184710 1.090412 0.000000 30 H 2.157877 3.027422 1.092276 1.758714 0.000000 31 H 2.117746 2.487742 1.087401 1.784990 1.773013 32 C 3.411950 4.505356 3.607828 3.030095 3.913593 33 C 4.654574 5.806438 4.585595 3.883527 4.683066 34 H 5.482893 6.598657 5.376031 4.548807 5.576883 35 H 3.501863 4.440691 3.830309 3.197307 4.396703 36 H 3.260794 4.183603 3.461259 3.756704 2.891800 37 H 5.327993 6.424964 5.110885 4.949818 4.475108 38 H 7.129564 8.322691 6.816487 6.068208 6.661401 39 H 7.202333 8.365479 7.013249 6.495988 6.644239 40 H 6.925960 8.141902 6.376454 5.748384 5.966163 31 32 33 34 35 31 H 0.000000 32 C 4.591565 0.000000 33 C 5.582643 1.390479 0.000000 34 H 6.301259 2.141566 1.084460 0.000000 35 H 4.668856 1.083804 2.151252 2.468054 0.000000 36 H 4.441578 3.380795 3.854160 4.938546 4.273913 37 H 6.125319 3.854800 3.379720 4.281744 4.938597 38 H 7.786091 4.025816 2.637734 2.385311 4.703594 39 H 8.049342 4.468871 3.275055 3.528389 5.370780 40 H 7.311919 4.436512 3.234932 3.463480 5.323964 36 37 38 39 40 36 H 0.000000 37 H 2.467459 0.000000 38 H 5.541801 3.781434 0.000000 39 H 4.886919 2.740287 1.765454 0.000000 40 H 4.937949 2.828544 1.764680 1.759886 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619393 3.656128 0.628965 2 6 0 2.984120 2.318858 0.342179 3 6 0 2.143282 1.712404 1.278785 4 6 0 1.555016 0.479968 1.026353 5 6 0 1.804534 -0.185284 -0.172795 6 7 0 1.188165 -1.449110 -0.450593 7 6 0 -0.044532 -1.446804 -1.262807 8 6 0 -1.283203 -1.049646 -0.487981 9 6 0 -1.915806 0.165084 -0.729621 10 6 0 -3.065968 0.526997 -0.006141 11 6 0 -3.582519 -0.322197 0.958524 12 6 0 -2.950495 -1.544752 1.200086 13 6 0 -1.820653 -1.902343 0.485005 14 1 0 -1.334014 -2.853212 0.664690 15 1 0 -3.356873 -2.215134 1.947164 16 1 0 -4.467236 -0.051061 1.518097 17 8 0 -3.577980 1.754435 -0.355116 18 6 0 -4.748956 2.207517 0.310311 19 1 0 -4.980265 3.181294 -0.115934 20 1 0 -5.586913 1.525895 0.139280 21 1 0 -4.575366 2.311775 1.385115 22 8 0 -1.426899 1.018004 -1.679096 23 1 0 -1.996100 1.800086 -1.691034 24 1 0 0.106415 -0.767669 -2.099895 25 1 0 -0.159371 -2.459930 -1.644591 26 6 0 1.656198 -2.642276 0.046684 27 8 0 1.064045 -3.696485 -0.141830 28 6 0 2.949343 -2.602060 0.839722 29 1 0 3.719628 -2.007935 0.347101 30 1 0 2.779884 -2.163320 1.825550 31 1 0 3.290941 -3.626790 0.964940 32 6 0 2.633790 0.412338 -1.117382 33 6 0 3.215283 1.648780 -0.859488 34 1 0 3.861277 2.097854 -1.605866 35 1 0 2.825078 -0.096673 -2.054905 36 1 0 0.894253 0.028041 1.755961 37 1 0 1.939783 2.214605 2.218733 38 1 0 4.194744 4.014474 -0.225621 39 1 0 2.864464 4.410629 0.865361 40 1 0 4.296234 3.596928 1.485943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3904052 0.2302122 0.1660265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0435625619 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.00D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.09D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000010 -0.000011 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) = -939.965311820 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0041 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 0.000001988 0.000003209 0.000004048 2 6 -0.000002821 -0.000004533 -0.000001823 3 6 0.000010815 0.000012588 0.000006031 4 6 -0.000003779 -0.000006862 -0.000007536 5 6 0.000000302 -0.000000179 0.000005983 6 7 -0.000001278 0.000000660 -0.000000909 7 6 -0.000000766 -0.000004727 0.000003671 8 6 0.000009487 0.000000476 -0.000012728 9 6 -0.000006721 0.000003847 -0.000003612 10 6 0.000000607 -0.000005506 0.000009268 11 6 0.000000361 0.000003565 -0.000005280 12 6 -0.000006125 -0.000000814 -0.000002808 13 6 0.000003297 0.000002862 0.000009083 14 1 -0.000001545 -0.000001448 -0.000001082 15 1 -0.000000496 -0.000000549 -0.000000324 16 1 0.000000866 -0.000000143 0.000001049 17 8 -0.000000941 -0.000000767 -0.000004551 18 6 0.000001896 -0.000001622 0.000003669 19 1 -0.000000349 -0.000000553 -0.000000290 20 1 -0.000000722 -0.000000560 0.000000575 21 1 -0.000000479 -0.000001106 -0.000000475 22 8 -0.000004451 -0.000002518 0.000005690 23 1 0.000001259 -0.000001482 -0.000000128 24 1 0.000000174 0.000003770 -0.000001177 25 1 0.000000934 -0.000001028 -0.000000399 26 6 0.000010176 0.000009464 -0.000013010 27 8 -0.000005489 -0.000002996 0.000010671 28 6 0.000007333 0.000001111 -0.000002516 29 1 -0.000004040 0.000003023 0.000002832 30 1 -0.000000492 -0.000000743 0.000002810 31 1 -0.000003440 -0.000000060 -0.000002224 32 6 0.000001392 -0.000002480 -0.000004396 33 6 -0.000005393 -0.000002871 0.000000348 34 1 0.000001316 0.000001855 -0.000000346 35 1 0.000000136 0.000000394 0.000000632 36 1 -0.000001192 -0.000001298 0.000000370 37 1 0.000001496 0.000000431 0.000000708 38 1 0.000002502 0.000002228 0.000000695 39 1 -0.000001351 -0.000005033 0.000000836 40 1 -0.000004464 0.000000399 -0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013010 RMS 0.000004198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011783 RMS 0.000002234 Search for a local minimum. Step number 28 out of a maximum of 206 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 20 21 22 23 24 25 26 27 28 DE= -3.50D-08 DEPred=-1.62D-08 R= 2.17D+00 Trust test= 2.17D+00 RLast= 3.49D-03 DXMaxT set to 6.00D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00033 0.00074 0.00242 0.00402 0.00733 Eigenvalues --- 0.00955 0.01461 0.01704 0.01831 0.01927 Eigenvalues --- 0.02015 0.02068 0.02433 0.02624 0.02661 Eigenvalues --- 0.02692 0.02719 0.02799 0.02824 0.02834 Eigenvalues --- 0.02840 0.02843 0.02850 0.02858 0.02859 Eigenvalues --- 0.02891 0.02906 0.03696 0.04073 0.06449 Eigenvalues --- 0.06742 0.07043 0.07062 0.07109 0.07130 Eigenvalues --- 0.10058 0.10127 0.10680 0.13490 0.15300 Eigenvalues --- 0.15613 0.15744 0.15861 0.15973 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16017 0.16051 0.16069 0.16092 0.16476 Eigenvalues --- 0.16690 0.22025 0.22172 0.22346 0.23054 Eigenvalues --- 0.23230 0.23982 0.24392 0.24802 0.24938 Eigenvalues --- 0.24978 0.25309 0.25631 0.26006 0.27104 Eigenvalues --- 0.28815 0.30204 0.31149 0.31312 0.31919 Eigenvalues --- 0.31989 0.32041 0.32065 0.32153 0.32178 Eigenvalues --- 0.32206 0.32220 0.32239 0.32305 0.32532 Eigenvalues --- 0.32856 0.33268 0.33319 0.33352 0.33479 Eigenvalues --- 0.33622 0.33858 0.34818 0.38937 0.41527 Eigenvalues --- 0.43242 0.44131 0.47362 0.49767 0.50270 Eigenvalues --- 0.50466 0.50650 0.50910 0.52094 0.52500 Eigenvalues --- 0.53471 0.55949 0.56321 0.56410 0.56670 Eigenvalues --- 0.56795 0.57167 0.62539 1.07592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.23203606D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00162681 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84973 -0.00000 0.00001 0.00000 0.00002 2.84975 R2 2.06124 0.00000 0.00000 0.00000 0.00001 2.06124 R3 2.06584 -0.00000 -0.00002 -0.00002 -0.00004 2.06580 R4 2.06667 0.00000 0.00001 0.00002 0.00003 2.06670 R5 2.64023 -0.00000 0.00001 0.00001 0.00003 2.64026 R6 2.63645 -0.00000 -0.00001 -0.00001 -0.00002 2.63644 R7 2.62439 -0.00000 -0.00001 -0.00001 -0.00002 2.62438 R8 2.05026 0.00000 -0.00000 -0.00000 -0.00000 2.05026 R9 2.63397 0.00000 0.00001 0.00001 0.00003 2.63399 R10 2.04682 0.00000 -0.00000 0.00000 0.00000 2.04682 R11 2.70854 -0.00000 -0.00003 -0.00002 -0.00005 2.70849 R12 2.63009 -0.00000 -0.00001 -0.00001 -0.00002 2.63007 R13 2.78966 -0.00000 0.00000 0.00002 0.00002 2.78968 R14 2.59793 -0.00001 0.00007 0.00003 0.00010 2.59803 R15 2.86117 -0.00000 0.00000 0.00000 0.00001 2.86118 R16 2.05687 0.00000 -0.00001 -0.00001 -0.00002 2.05685 R17 2.05743 -0.00000 0.00000 -0.00000 -0.00000 2.05743 R18 2.62811 -0.00001 0.00002 0.00001 0.00003 2.62814 R19 2.64740 0.00000 -0.00001 0.00001 -0.00000 2.64740 R20 2.65725 0.00000 -0.00001 0.00001 -0.00000 2.65725 R21 2.58278 -0.00001 0.00004 0.00001 0.00005 2.58283 R22 2.61748 -0.00001 0.00003 -0.00001 0.00002 2.61751 R23 2.59832 -0.00000 0.00001 -0.00002 -0.00001 2.59830 R24 2.64051 0.00000 -0.00001 0.00001 0.00000 2.64052 R25 2.04349 0.00000 -0.00002 0.00001 -0.00001 2.04348 R26 2.61558 -0.00001 0.00002 -0.00000 0.00002 2.61560 R27 2.04639 -0.00000 0.00000 0.00000 0.00000 2.04640 R28 2.04689 0.00000 -0.00000 -0.00000 -0.00000 2.04689 R29 2.68532 0.00000 -0.00001 -0.00001 -0.00002 2.68529 R30 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R31 2.06667 0.00000 -0.00000 0.00000 -0.00000 2.06667 R32 2.06682 0.00000 0.00000 0.00001 0.00001 2.06682 R33 1.82804 0.00000 -0.00000 -0.00000 -0.00000 1.82804 R34 2.31253 0.00001 -0.00006 -0.00002 -0.00008 2.31246 R35 2.86762 -0.00000 -0.00001 0.00000 -0.00000 2.86762 R36 2.06058 -0.00000 -0.00001 0.00000 -0.00001 2.06057 R37 2.06410 0.00000 0.00001 -0.00000 0.00000 2.06411 R38 2.05489 0.00000 0.00001 0.00000 0.00001 2.05490 R39 2.62762 -0.00000 0.00002 0.00001 0.00003 2.62766 R40 2.04809 0.00000 -0.00001 0.00000 -0.00001 2.04809 R41 2.04933 0.00000 -0.00000 0.00000 0.00000 2.04933 A1 1.94394 0.00000 -0.00001 0.00000 -0.00000 1.94393 A2 1.94147 -0.00000 0.00005 0.00003 0.00008 1.94155 A3 1.94093 -0.00000 -0.00004 -0.00003 -0.00008 1.94085 A4 1.88277 0.00000 0.00003 0.00004 0.00008 1.88285 A5 1.88102 -0.00000 -0.00004 -0.00004 -0.00008 1.88094 A6 1.87057 0.00000 0.00001 0.00000 0.00001 1.87058 A7 2.10710 -0.00000 0.00001 0.00000 0.00001 2.10711 A8 2.11754 -0.00000 -0.00001 -0.00000 -0.00001 2.11753 A9 2.05855 0.00000 -0.00000 -0.00000 -0.00000 2.05854 A10 2.11563 0.00000 -0.00001 -0.00000 -0.00001 2.11562 A11 2.08603 0.00000 -0.00002 -0.00000 -0.00002 2.08601 A12 2.08151 -0.00000 0.00003 0.00001 0.00004 2.08154 A13 2.09914 -0.00000 0.00001 0.00000 0.00001 2.09915 A14 2.10162 0.00000 0.00001 0.00000 0.00002 2.10163 A15 2.08241 -0.00000 -0.00002 -0.00001 -0.00003 2.08239 A16 2.10669 0.00000 -0.00004 -0.00002 -0.00006 2.10663 A17 2.07786 -0.00000 0.00001 -0.00000 0.00001 2.07786 A18 2.09822 -0.00000 0.00003 0.00003 0.00005 2.09827 A19 2.05370 0.00000 -0.00000 0.00000 -0.00000 2.05370 A20 2.15169 -0.00000 0.00007 0.00000 0.00007 2.15177 A21 2.07676 -0.00000 -0.00007 -0.00000 -0.00007 2.07669 A22 1.98449 -0.00000 -0.00004 -0.00000 -0.00004 1.98445 A23 1.88421 0.00000 0.00002 -0.00001 0.00001 1.88422 A24 1.85413 0.00000 0.00004 -0.00001 0.00003 1.85416 A25 1.92129 0.00000 -0.00003 -0.00001 -0.00003 1.92125 A26 1.91479 0.00000 0.00002 0.00002 0.00004 1.91483 A27 1.90239 -0.00000 0.00000 0.00000 0.00000 1.90240 A28 2.10869 0.00000 -0.00003 -0.00001 -0.00004 2.10865 A29 2.10554 -0.00000 0.00003 0.00002 0.00005 2.10559 A30 2.06894 0.00000 -0.00000 -0.00000 -0.00000 2.06894 A31 2.10304 -0.00000 0.00002 0.00000 0.00002 2.10306 A32 2.09793 -0.00000 -0.00000 0.00000 -0.00000 2.09793 A33 2.08220 0.00000 -0.00002 -0.00000 -0.00002 2.08218 A34 2.10084 0.00000 -0.00002 -0.00000 -0.00002 2.10082 A35 1.98642 -0.00000 -0.00001 0.00003 0.00002 1.98644 A36 2.19592 -0.00000 0.00004 -0.00003 0.00000 2.19592 A37 2.08074 0.00000 0.00001 -0.00000 0.00000 2.08075 A38 2.10805 -0.00000 0.00001 0.00000 0.00001 2.10807 A39 2.09437 0.00000 -0.00002 0.00000 -0.00002 2.09436 A40 2.10129 -0.00000 0.00001 0.00001 0.00001 2.10130 A41 2.08422 0.00000 0.00001 -0.00001 -0.00000 2.08422 A42 2.09764 0.00000 -0.00002 0.00000 -0.00001 2.09763 A43 2.11148 0.00000 -0.00001 -0.00000 -0.00001 2.11147 A44 2.06823 -0.00000 0.00003 -0.00000 0.00003 2.06826 A45 2.10347 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-0.00002 2.10029 A64 2.08355 -0.00000 0.00004 0.00001 0.00006 2.08361 A65 2.09931 0.00000 -0.00002 -0.00001 -0.00003 2.09928 A66 2.11477 -0.00000 0.00002 0.00000 0.00002 2.11479 A67 2.08588 0.00000 -0.00000 0.00001 0.00001 2.08589 A68 2.08253 0.00000 -0.00002 -0.00001 -0.00003 2.08250 D1 -3.08143 0.00000 0.00232 0.00267 0.00498 -3.07644 D2 0.06099 0.00000 0.00256 0.00283 0.00540 0.06639 D3 -0.98034 0.00000 0.00239 0.00274 0.00513 -0.97521 D4 2.16208 0.00000 0.00263 0.00291 0.00554 2.16763 D5 1.10327 0.00000 0.00240 0.00274 0.00514 1.10841 D6 -2.03750 0.00000 0.00265 0.00291 0.00556 -2.03194 D7 -3.13937 0.00000 0.00010 0.00022 0.00032 -3.13905 D8 0.00901 0.00000 0.00022 0.00022 0.00044 0.00945 D9 0.00143 0.00000 -0.00014 0.00006 -0.00008 0.00135 D10 -3.13338 0.00000 -0.00002 0.00006 0.00004 -3.13334 D11 3.13520 0.00000 -0.00030 -0.00023 -0.00052 3.13468 D12 -0.00418 -0.00000 -0.00033 -0.00027 -0.00060 -0.00478 D13 -0.00558 -0.00000 -0.00006 -0.00006 -0.00012 -0.00571 D14 3.13822 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0.00001 -0.00006 -3.13217 D51 3.13841 -0.00000 -0.00002 -0.00004 -0.00006 3.13835 D52 -0.00709 0.00000 -0.00013 -0.00004 -0.00017 -0.00726 D53 -0.00814 -0.00000 0.00009 -0.00002 0.00007 -0.00807 D54 3.12954 -0.00000 -0.00001 -0.00002 -0.00003 3.12951 D55 0.00154 -0.00000 0.00011 -0.00001 0.00011 0.00165 D56 3.14136 -0.00000 0.00003 -0.00004 -0.00001 3.14135 D57 3.13849 -0.00000 0.00006 0.00001 0.00007 3.13856 D58 -0.00488 -0.00000 -0.00003 -0.00002 -0.00005 -0.00493 D59 -3.13536 0.00000 -0.00008 0.00016 0.00008 -3.13528 D60 0.01086 0.00000 -0.00002 0.00014 0.00012 0.01098 D61 -0.00464 -0.00000 -0.00006 -0.00002 -0.00008 -0.00472 D62 -3.14046 0.00000 -0.00008 -0.00002 -0.00011 -3.14056 D63 3.13895 0.00000 0.00004 0.00002 0.00006 3.13901 D64 0.00313 0.00000 0.00002 0.00001 0.00003 0.00317 D65 3.13168 -0.00000 -0.00055 -0.00036 -0.00091 3.13078 D66 -0.01179 -0.00000 -0.00064 -0.00040 -0.00104 -0.01283 D67 0.00134 -0.00000 0.00003 0.00002 0.00005 0.00139 D68 -3.13185 -0.00000 0.00002 0.00002 0.00004 -3.13181 D69 3.13720 -0.00000 0.00005 0.00003 0.00008 3.13728 D70 0.00401 -0.00000 0.00004 0.00002 0.00006 0.00408 D71 0.00514 0.00000 -0.00004 -0.00000 -0.00005 0.00509 D72 -3.13247 -0.00000 0.00006 -0.00000 0.00006 -3.13240 D73 3.13826 0.00000 -0.00004 0.00001 -0.00003 3.13823 D74 0.00066 -0.00000 0.00007 0.00001 0.00008 0.00073 D75 -3.13628 -0.00000 0.00054 0.00032 0.00086 -3.13542 D76 -1.06107 0.00000 0.00055 0.00032 0.00087 -1.06020 D77 1.07181 0.00000 0.00054 0.00032 0.00086 1.07267 D78 -0.80695 -0.00000 0.00099 0.00011 0.00110 -0.80585 D79 1.28542 0.00000 0.00105 0.00014 0.00119 1.28661 D80 -2.92519 0.00000 0.00088 0.00012 0.00100 -2.92419 D81 2.33008 -0.00000 0.00103 0.00004 0.00107 2.33115 D82 -1.86074 0.00000 0.00109 0.00007 0.00116 -1.85958 D83 0.21184 0.00000 0.00092 0.00005 0.00097 0.21281 D84 -0.00123 -0.00000 0.00009 0.00002 0.00011 -0.00112 D85 3.13815 0.00000 0.00013 0.00006 0.00019 3.13834 D86 -3.13907 -0.00000 0.00017 0.00001 0.00018 -3.13889 D87 0.00032 0.00000 0.00020 0.00005 0.00025 0.00057 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.011982 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-6.160222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746575 -0.579436 0.970212 2 6 0 1.024609 -0.412840 2.283661 3 6 0 1.271103 -1.282396 3.349109 4 6 0 0.609848 -1.140141 4.562023 5 6 0 -0.328991 -0.124632 4.735614 6 7 0 -1.003927 0.041530 5.989057 7 6 0 -0.460881 1.037992 6.933215 8 6 0 0.758946 0.557337 7.690449 9 6 0 2.014900 1.096931 7.434313 10 6 0 3.143251 0.645627 8.141715 11 6 0 3.017760 -0.344519 9.102148 12 6 0 1.756113 -0.885240 9.363527 13 6 0 0.645069 -0.437955 8.669770 14 1 0 -0.335177 -0.849698 8.876746 15 1 0 1.652860 -1.653041 10.120168 16 1 0 3.880808 -0.695923 9.650797 17 8 0 4.312664 1.271409 7.779233 18 6 0 5.510044 0.895761 8.445864 19 1 0 6.299422 1.508620 8.016074 20 1 0 5.440036 1.091132 9.519624 21 1 0 5.737748 -0.161080 8.280173 22 8 0 2.163177 2.077505 6.493802 23 1 0 3.101017 2.312375 6.461084 24 1 0 -0.220508 1.937824 6.369987 25 1 0 -1.263350 1.262258 7.634013 26 6 0 -2.086506 -0.715799 6.369325 27 8 0 -2.593320 -0.605864 7.477699 28 6 0 -2.637074 -1.697002 5.351063 29 1 0 -2.747968 -1.250465 4.362479 30 1 0 -1.969932 -2.555705 5.247999 31 1 0 -3.601571 -2.042938 5.715107 32 6 0 -0.577282 0.753170 3.684494 33 6 0 0.092527 0.607528 2.474689 34 1 0 -0.115925 1.299008 1.665703 35 1 0 -1.300438 1.549590 3.816339 36 1 0 0.821255 -1.813028 5.384035 37 1 0 1.996716 -2.080306 3.231036 38 1 0 1.488661 0.216938 0.270905 39 1 0 2.830732 -0.565575 1.109633 40 1 0 1.493827 -1.533011 0.498107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 C 2.525742 1.397164 0.000000 4 C 3.808890 2.427330 1.388760 0.000000 5 C 4.323548 2.815559 2.413113 1.393848 0.000000 6 N 5.756706 4.248691 3.727984 2.457040 1.433272 7 C 6.560970 5.092146 4.607579 3.393122 2.489687 8 C 6.886889 5.499562 4.742800 3.562402 3.221760 9 C 6.683322 5.457957 4.785741 3.902397 3.777435 10 C 7.408235 6.318687 5.494660 4.735113 4.924561 11 C 8.234044 7.104161 6.085055 5.200365 5.505972 12 C 8.398889 7.133216 6.046998 4.943009 5.132618 13 C 7.779236 6.397427 5.423507 4.167480 4.065040 14 H 8.180465 6.746009 5.772533 4.426541 4.204133 15 H 9.213202 7.958872 6.791933 5.678373 5.937777 16 H 8.939858 7.906498 6.845858 6.065651 6.496754 17 O 7.508209 6.621881 5.949706 5.465972 5.723418 18 C 8.498546 7.733325 6.977815 6.575792 6.992961 19 H 8.644800 8.023479 7.406370 7.163634 7.573955 20 H 9.461760 8.609129 7.815938 7.272352 7.592530 21 H 8.339065 7.631200 6.747122 6.409255 7.026418 22 O 6.143528 5.022295 4.687624 4.061754 3.761853 23 H 6.351910 5.402697 5.094639 4.661783 4.547660 24 H 6.274040 4.875859 4.660518 3.664982 2.633756 25 H 7.540406 6.055327 5.590985 4.326375 3.346223 26 C 6.622803 5.144266 4.551513 3.273642 2.471305 27 O 7.821942 6.332828 5.695325 4.364277 3.588566 28 C 6.297395 4.946307 4.410620 3.387504 2.859785 29 H 5.670861 4.388102 4.144981 3.365549 2.694100 30 H 6.001460 4.727204 3.966284 3.021532 2.977473 31 H 7.297844 5.986116 5.469856 4.458778 3.917790 32 C 3.813591 2.426513 2.769934 2.400825 1.391775 33 C 2.531444 1.395141 2.392794 2.771089 2.413611 34 H 2.735172 2.147816 3.379548 3.855498 3.390649 35 H 4.681610 3.406770 3.853735 3.382291 2.142848 36 H 4.675446 3.407962 2.150549 1.083132 2.143408 37 H 2.725162 2.150106 1.084950 2.139822 3.390771 38 H 1.090762 2.159433 3.430841 4.585594 4.832613 39 H 1.093173 2.159572 2.821618 4.145051 4.829702 40 H 1.093650 2.159433 2.870649 4.177461 4.823138 6 7 8 9 10 6 N 0.000000 7 C 1.476235 0.000000 8 C 2.503700 1.514071 0.000000 9 C 3.509408 2.526670 1.390750 0.000000 10 C 4.711471 3.821543 2.428239 1.406155 0.000000 11 C 5.100425 4.326263 2.812202 2.421814 1.385124 12 C 4.456879 3.810551 2.423749 2.778100 2.400110 13 C 3.183601 2.533213 1.400944 2.399722 2.773789 14 H 3.095200 2.712285 2.141064 3.375328 3.856907 15 H 5.195783 4.676134 3.404172 3.860989 3.379263 16 H 6.149212 5.407585 3.893539 3.407160 2.149668 17 O 5.743124 4.853551 3.625836 2.330050 1.374963 18 C 7.014088 6.161192 4.822667 3.644138 2.399330 19 H 7.720108 6.862636 5.630972 4.343394 3.274440 20 H 7.422346 6.443070 5.054050 4.010002 2.715203 21 H 7.123233 6.455623 5.064816 4.019660 2.720544 22 O 3.798751 2.856458 2.390552 1.366775 2.392998 23 H 4.714882 3.812359 3.174397 1.898455 2.367352 24 H 2.086812 1.088440 2.146787 2.614754 4.015429 25 H 2.064790 1.088747 2.142378 3.288485 4.478407 26 C 1.374819 2.456911 3.385681 4.608873 5.687284 27 O 2.271859 2.747003 3.554714 4.912950 5.908925 28 C 2.469149 3.836562 4.699757 5.812645 6.832847 29 H 2.712321 4.132370 5.161586 6.134438 7.251500 30 H 2.868443 4.246393 4.806597 5.831004 6.690797 31 H 3.341827 4.565069 5.447707 6.660269 7.655680 32 C 2.449381 3.263259 4.227473 4.571511 5.806957 33 C 3.724694 4.513315 5.258401 5.341620 6.436114 34 H 4.589247 5.285244 6.132946 6.152894 7.279276 35 H 2.661366 3.268257 4.498261 4.928093 6.266770 36 H 2.671465 3.488860 3.307877 3.754501 4.363651 37 H 4.594859 5.428600 5.326875 5.269032 5.732367 38 H 6.240274 6.990080 7.463108 7.236416 8.054260 39 H 6.235541 6.878972 6.990019 6.590226 7.142469 40 H 6.234460 7.200108 7.525914 7.436334 8.117377 11 12 13 14 15 11 C 0.000000 12 C 1.397301 0.000000 13 C 2.413575 1.384118 0.000000 14 H 3.398265 2.147490 1.083169 0.000000 15 H 2.147451 1.082906 2.143765 2.478659 0.000000 16 H 1.081365 2.152369 3.391012 4.289211 2.469845 17 O 2.457255 3.700956 4.143215 5.225520 4.594229 18 C 2.860154 4.255122 5.049447 6.115464 4.917067 19 H 3.922115 5.309223 6.015662 7.093683 6.001155 20 H 2.846541 4.183503 5.104122 6.126434 4.715277 21 H 2.847390 4.189448 5.115059 6.140889 4.722059 22 O 3.660599 4.144741 3.656095 4.526446 5.227612 23 H 3.747164 4.523017 4.298173 5.257524 5.586643 24 H 4.812502 4.564866 3.417975 3.750636 5.519753 25 H 4.802610 4.089025 2.757822 2.620353 4.814999 26 C 5.801698 4.874390 3.582003 3.061411 5.378671 27 O 5.847338 4.748892 3.454909 2.667583 5.109723 28 C 6.919321 6.004907 4.834405 4.295008 6.414813 29 H 7.518565 6.740223 5.543070 5.134275 7.258122 30 H 6.679887 5.797538 4.799127 4.330207 6.138197 31 H 7.627072 6.584528 5.416637 4.699906 6.867724 32 C 6.593954 6.354568 5.269335 5.439419 7.223661 33 C 7.306614 7.242373 6.306930 6.579724 8.123925 34 H 8.235404 8.217783 7.256246 7.527559 9.128043 35 H 7.083380 6.785440 5.593847 5.682960 7.662707 36 H 4.561307 4.191790 3.566219 3.803205 4.811249 37 H 6.206887 6.252481 5.839871 6.231065 6.910929 38 H 8.980214 9.163083 8.466491 8.861411 10.026553 39 H 7.997759 8.329692 7.870774 8.392363 9.152033 40 H 8.818414 8.892923 8.288282 8.603126 9.624124 16 17 18 19 20 16 H 0.000000 17 O 2.749481 0.000000 18 C 2.576768 1.420996 0.000000 19 H 3.658145 2.014838 1.087858 0.000000 20 H 2.375282 2.081449 1.093632 1.781434 0.000000 21 H 2.369155 2.081785 1.093716 1.781326 1.786870 22 O 4.539689 2.631049 4.050752 4.444037 4.567969 23 H 4.453336 2.071042 3.427763 3.646068 4.039445 24 H 5.875469 4.793718 6.183397 6.738198 6.532906 25 H 5.862103 5.577912 6.831713 7.576424 6.965644 26 C 6.810087 6.847350 8.038452 8.830833 8.356926 27 O 6.829700 7.162939 8.297996 9.156515 8.460737 28 C 7.872271 7.937652 9.092620 9.860997 9.507381 29 H 8.497911 8.239331 9.459127 10.139851 9.956035 30 H 7.554772 7.779779 8.836799 9.620977 9.298055 31 H 8.560964 8.825000 9.955627 10.767436 10.297932 32 C 7.587569 6.398986 7.729587 8.162252 8.388747 33 C 8.218673 6.810909 8.067683 8.369257 8.857812 34 H 9.149609 7.549066 8.819564 9.029276 9.622681 35 H 8.119639 6.876687 8.260912 8.683163 8.841472 36 H 5.367871 5.238383 6.220697 6.926130 6.846194 37 H 6.832250 6.106038 6.956643 7.368192 7.839695 38 H 9.723068 8.090852 9.135769 9.208665 10.095365 39 H 8.606459 7.074899 7.945723 8.002064 8.959972 40 H 9.495795 8.296108 9.230156 9.426828 10.190509 21 22 23 24 25 21 H 0.000000 22 O 4.580387 0.000000 23 H 4.047149 0.967357 0.000000 24 H 6.599623 2.390982 3.343818 0.000000 25 H 7.173478 3.702134 4.639635 1.772476 0.000000 26 C 8.073289 5.087027 6.007383 3.244019 2.487916 27 O 8.381438 5.549125 6.478820 3.650700 2.298507 28 C 9.004242 6.212500 7.087520 4.482182 3.981984 29 H 9.409700 6.303750 7.163002 4.536885 4.384153 30 H 8.621870 6.332555 7.133324 4.950874 4.557320 31 H 9.866298 7.128586 8.028071 5.263736 4.480379 32 C 7.863569 4.142003 4.865229 2.956783 4.040861 33 C 8.134059 4.754124 5.277202 4.128078 5.374541 34 H 8.952572 5.395451 5.862704 4.748611 6.077718 35 H 8.508129 4.409550 5.191274 2.799659 3.828651 36 H 5.940408 4.262462 4.834904 4.015752 4.343428 37 H 6.570581 5.287792 5.563123 5.560078 6.417708 38 H 9.074470 6.530017 6.731186 6.563650 7.929793 39 H 7.747968 6.034963 6.082243 6.576352 7.916440 40 H 8.969594 7.030804 7.275105 7.033109 8.144735 26 27 28 29 30 26 C 0.000000 27 O 1.223699 0.000000 28 C 1.517479 2.390623 0.000000 29 H 2.179640 3.184968 1.090409 0.000000 30 H 2.157827 3.026889 1.092278 1.758731 0.000000 31 H 2.117717 2.487666 1.087407 1.785008 1.772954 32 C 3.412322 4.505528 3.608814 3.030857 3.915696 33 C 4.654843 5.806566 4.586404 3.883851 4.685193 34 H 5.483311 6.598888 5.377188 4.549733 5.579337 35 H 3.502518 4.441068 3.831754 3.199050 4.399014 36 H 3.260335 4.183300 3.460432 3.754918 2.891506 37 H 5.327611 6.424684 5.110132 4.947810 4.475315 38 H 7.130396 8.323308 6.818567 6.069866 6.664899 39 H 7.201816 8.365061 7.011902 6.493996 6.643273 40 H 6.925159 8.141197 6.375141 5.745087 5.966993 31 32 33 34 35 31 H 0.000000 32 C 4.592160 0.000000 33 C 5.583156 1.390498 0.000000 34 H 6.302064 2.141566 1.084461 0.000000 35 H 4.669774 1.083801 2.151245 2.468015 0.000000 36 H 4.441155 3.380786 3.854145 4.938529 4.273927 37 H 6.124771 3.854825 3.379712 4.281739 4.938619 38 H 7.788250 4.025948 2.637881 2.385588 4.703736 39 H 8.047827 4.470297 3.276785 3.531100 5.372779 40 H 7.310280 4.434995 3.233021 3.460479 5.321749 36 37 38 39 40 36 H 0.000000 37 H 2.467499 0.000000 38 H 5.541687 3.781247 0.000000 39 H 4.885146 2.736850 1.765487 0.000000 40 H 4.939945 2.832196 1.764644 1.759890 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619344 3.656009 0.629193 2 6 0 2.983675 2.318979 0.342122 3 6 0 2.143611 1.711990 1.279098 4 6 0 1.555312 0.479607 1.026533 5 6 0 1.804276 -0.185230 -0.172975 6 7 0 1.188127 -1.449163 -0.450648 7 6 0 -0.044597 -1.447134 -1.262842 8 6 0 -1.283251 -1.049907 -0.488015 9 6 0 -1.915496 0.165079 -0.729393 10 6 0 -3.065623 0.527149 -0.005940 11 6 0 -3.582433 -0.322107 0.958550 12 6 0 -2.950761 -1.544893 1.199872 13 6 0 -1.820965 -1.902651 0.484783 14 1 0 -1.334656 -2.853726 0.664263 15 1 0 -3.357364 -2.215329 1.946782 16 1 0 -4.467065 -0.050842 1.518187 17 8 0 -3.577238 1.754825 -0.354625 18 6 0 -4.748781 2.207611 0.309981 19 1 0 -4.980139 3.181270 -0.116511 20 1 0 -5.586409 1.525699 0.138494 21 1 0 -4.575942 2.312053 1.384892 22 8 0 -1.426277 1.018108 -1.678645 23 1 0 -1.995191 1.800398 -1.690389 24 1 0 0.106237 -0.768124 -2.100038 25 1 0 -0.159361 -2.460333 -1.644453 26 6 0 1.656346 -2.642308 0.046648 27 8 0 1.064409 -3.696561 -0.142034 28 6 0 2.949377 -2.602101 0.839867 29 1 0 3.719437 -2.006996 0.348086 30 1 0 2.779438 -2.164588 1.826161 31 1 0 3.291531 -3.626772 0.964103 32 6 0 2.632728 0.412916 -1.117922 33 6 0 3.214079 1.649436 -0.859979 34 1 0 3.859306 2.099003 -1.606722 35 1 0 2.823586 -0.095711 -2.055736 36 1 0 0.894951 0.027360 1.756307 37 1 0 1.940692 2.213806 2.219376 38 1 0 4.189836 4.017184 -0.227460 39 1 0 2.865137 4.409222 0.871823 40 1 0 4.300903 3.594919 1.482314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3903723 0.2302449 0.1660389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0591791381 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.00D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 6.09D-07 NBFU= 679 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000036 -0.000015 -0.000002 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) = -939.965311916 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0041 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 -0.000000275 0.000006295 0.000008641 2 6 -0.000002919 -0.000022815 -0.000000639 3 6 0.000021503 0.000030001 -0.000003918 4 6 -0.000017760 -0.000007749 -0.000010928 5 6 0.000008787 -0.000026971 0.000010124 6 7 -0.000026122 -0.000000053 0.000013857 7 6 -0.000000930 -0.000010518 0.000007018 8 6 0.000018021 0.000000659 -0.000024321 9 6 -0.000003128 0.000017945 -0.000009440 10 6 -0.000003606 -0.000023647 0.000010095 11 6 -0.000004725 0.000009498 -0.000008425 12 6 -0.000008558 -0.000000894 -0.000006007 13 6 0.000008433 0.000012819 0.000017715 14 1 -0.000002847 -0.000003582 -0.000005550 15 1 0.000000474 -0.000000162 -0.000001699 16 1 0.000004176 0.000001327 0.000002552 17 8 -0.000004549 0.000010994 -0.000005425 18 6 0.000007652 -0.000010170 0.000008288 19 1 -0.000002712 -0.000001330 -0.000002381 20 1 -0.000001040 0.000001331 0.000000387 21 1 -0.000002238 -0.000000880 -0.000000410 22 8 -0.000014349 -0.000015176 0.000014886 23 1 0.000002450 -0.000002614 0.000004264 24 1 0.000000063 0.000009559 -0.000005498 25 1 0.000003598 -0.000003292 -0.000001604 26 6 0.000038912 0.000028476 -0.000057824 27 8 -0.000022221 -0.000003550 0.000065222 28 6 0.000014915 0.000000035 -0.000012098 29 1 -0.000001191 0.000006460 0.000004402 30 1 0.000003592 -0.000000224 0.000001420 31 1 -0.000002195 0.000003256 -0.000003555 32 6 0.000003387 -0.000009295 -0.000026357 33 6 -0.000010226 0.000010252 0.000014620 34 1 -0.000001966 -0.000001445 -0.000002939 35 1 0.000001269 0.000002953 0.000005577 36 1 -0.000005096 -0.000005700 -0.000002642 37 1 0.000004694 0.000002002 0.000004420 38 1 0.000002758 0.000001707 0.000000613 39 1 -0.000001692 -0.000005521 0.000002357 40 1 -0.000004338 0.000000020 -0.000004800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065222 RMS 0.000013240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068073 RMS 0.000009079 Search for a local minimum. Step number 29 out of a maximum of 206 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 20 21 22 23 24 25 26 27 28 29 DE= -9.60D-08 DEPred=-6.16D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.36D-02 DXMaxT set to 6.00D-01 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00024 0.00043 0.00247 0.00402 0.00722 Eigenvalues --- 0.00941 0.01461 0.01703 0.01830 0.01925 Eigenvalues --- 0.02021 0.02100 0.02435 0.02631 0.02667 Eigenvalues --- 0.02694 0.02720 0.02802 0.02824 0.02834 Eigenvalues --- 0.02840 0.02843 0.02850 0.02858 0.02866 Eigenvalues --- 0.02891 0.02906 0.03930 0.04201 0.06475 Eigenvalues --- 0.06787 0.07007 0.07052 0.07127 0.07149 Eigenvalues --- 0.10053 0.10130 0.10681 0.13504 0.15372 Eigenvalues --- 0.15596 0.15747 0.15860 0.15976 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16017 0.16050 0.16071 0.16116 0.16631 Eigenvalues --- 0.16704 0.22020 0.22210 0.22434 0.23080 Eigenvalues --- 0.23235 0.23969 0.24367 0.24798 0.24941 Eigenvalues --- 0.24981 0.25407 0.25726 0.26200 0.27044 Eigenvalues --- 0.29142 0.30228 0.31007 0.31312 0.31917 Eigenvalues --- 0.31989 0.32040 0.32068 0.32156 0.32176 Eigenvalues --- 0.32205 0.32220 0.32244 0.32301 0.32534 Eigenvalues --- 0.32849 0.33267 0.33320 0.33351 0.33477 Eigenvalues --- 0.33634 0.33859 0.34858 0.39611 0.42200 Eigenvalues --- 0.43345 0.44104 0.47140 0.49754 0.50269 Eigenvalues --- 0.50612 0.50677 0.50925 0.51964 0.52500 Eigenvalues --- 0.53484 0.56082 0.56342 0.56428 0.56714 Eigenvalues --- 0.56919 0.57169 0.69132 1.22999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.62985782D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 2.66387 -1.66387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00251625 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001155 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 2.84975 -0.00001 0.00003 -0.00001 0.00001 2.84976 R2 2.06124 0.00000 0.00001 -0.00000 0.00001 2.06125 R3 2.06580 -0.00000 -0.00007 -0.00000 -0.00007 2.06573 R4 2.06670 0.00000 0.00006 0.00000 0.00006 2.06676 R5 2.64026 -0.00001 0.00005 -0.00001 0.00004 2.64030 R6 2.63644 0.00000 -0.00003 0.00001 -0.00003 2.63641 R7 2.62438 0.00000 -0.00003 0.00001 -0.00002 2.62436 R8 2.05026 0.00000 -0.00001 -0.00000 -0.00001 2.05025 R9 2.63399 -0.00000 0.00004 -0.00000 0.00004 2.63403 R10 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 R11 2.70849 0.00001 -0.00008 0.00002 -0.00005 2.70844 R12 2.63007 0.00000 -0.00003 0.00001 -0.00002 2.63005 R13 2.78968 -0.00001 0.00003 0.00002 0.00005 2.78973 R14 2.59803 -0.00004 0.00016 -0.00006 0.00010 2.59813 R15 2.86118 -0.00001 0.00002 -0.00002 -0.00000 2.86118 R16 2.05685 0.00001 -0.00003 0.00001 -0.00002 2.05683 R17 2.05743 -0.00000 -0.00000 -0.00001 -0.00001 2.05743 R18 2.62814 -0.00002 0.00004 -0.00003 0.00001 2.62815 R19 2.64740 -0.00000 -0.00000 0.00003 0.00003 2.64743 R20 2.65725 0.00000 -0.00001 0.00002 0.00002 2.65727 R21 2.58283 -0.00003 0.00008 -0.00003 0.00004 2.58287 R22 2.61751 -0.00001 0.00004 -0.00003 0.00001 2.61751 R23 2.59830 -0.00000 -0.00002 0.00001 -0.00002 2.59829 R24 2.64052 -0.00000 0.00000 0.00002 0.00003 2.64055 R25 2.04348 0.00000 -0.00001 -0.00000 -0.00001 2.04347 R26 2.61560 -0.00001 0.00003 -0.00004 -0.00001 2.61560 R27 2.04640 -0.00000 0.00001 -0.00000 0.00000 2.04640 R28 2.04689 0.00000 -0.00000 -0.00000 -0.00001 2.04689 R29 2.68529 0.00001 -0.00004 0.00002 -0.00002 2.68527 R30 2.05575 -0.00000 0.00001 -0.00000 0.00000 2.05576 R31 2.06667 0.00000 -0.00000 -0.00000 -0.00001 2.06666 R32 2.06682 -0.00000 0.00001 -0.00001 0.00001 2.06683 R33 1.82804 0.00000 -0.00001 0.00000 -0.00000 1.82803 R34 2.31246 0.00007 -0.00013 0.00005 -0.00007 2.31238 R35 2.86762 -0.00000 -0.00001 0.00000 -0.00000 2.86762 R36 2.06057 -0.00000 -0.00001 0.00000 -0.00001 2.06057 R37 2.06411 0.00000 0.00001 -0.00001 0.00000 2.06411 R38 2.05490 -0.00000 0.00002 -0.00001 0.00001 2.05491 R39 2.62766 -0.00002 0.00006 -0.00001 0.00004 2.62770 R40 2.04809 0.00000 -0.00001 0.00000 -0.00001 2.04808 R41 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 A1 1.94393 0.00000 -0.00001 0.00001 -0.00000 1.94393 A2 1.94155 -0.00000 0.00013 -0.00002 0.00012 1.94167 A3 1.94085 0.00000 -0.00013 0.00001 -0.00012 1.94073 A4 1.88285 0.00000 0.00013 0.00001 0.00013 1.88298 A5 1.88094 -0.00000 -0.00013 -0.00001 -0.00014 1.88080 A6 1.87058 0.00000 0.00002 -0.00000 0.00001 1.87059 A7 2.10711 -0.00000 0.00002 -0.00000 0.00002 2.10712 A8 2.11753 -0.00000 -0.00001 0.00000 -0.00001 2.11752 A9 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 A10 2.11562 0.00000 -0.00002 0.00001 -0.00002 2.11560 A11 2.08601 0.00000 -0.00004 0.00001 -0.00002 2.08598 A12 2.08154 -0.00000 0.00006 -0.00002 0.00004 2.08158 A13 2.09915 -0.00000 0.00002 0.00000 0.00002 2.09917 A14 2.10163 -0.00000 0.00003 -0.00002 0.00001 2.10164 A15 2.08239 0.00000 -0.00004 0.00002 -0.00002 2.08236 A16 2.10663 0.00002 -0.00010 0.00005 -0.00005 2.10658 A17 2.07786 -0.00000 0.00001 -0.00002 -0.00001 2.07786 A18 2.09827 -0.00001 0.00009 -0.00003 0.00006 2.09833 A19 2.05370 0.00001 -0.00000 0.00004 0.00003 2.05373 A20 2.15177 -0.00003 0.00012 -0.00009 0.00003 2.15180 A21 2.07669 0.00001 -0.00012 0.00005 -0.00007 2.07662 A22 1.98445 -0.00000 -0.00007 0.00002 -0.00006 1.98439 A23 1.88422 0.00000 0.00002 -0.00004 -0.00002 1.88420 A24 1.85416 -0.00000 0.00004 -0.00002 0.00002 1.85418 A25 1.92125 0.00000 -0.00006 0.00002 -0.00003 1.92122 A26 1.91483 -0.00000 0.00007 0.00000 0.00007 1.91490 A27 1.90240 -0.00000 0.00001 0.00002 0.00002 1.90242 A28 2.10865 0.00001 -0.00007 0.00001 -0.00007 2.10858 A29 2.10559 -0.00001 0.00008 -0.00001 0.00007 2.10566 A30 2.06894 0.00000 -0.00001 0.00000 -0.00000 2.06893 A31 2.10306 -0.00000 0.00003 -0.00001 0.00003 2.10309 A32 2.09793 -0.00001 -0.00000 0.00000 0.00000 2.09793 A33 2.08218 0.00001 -0.00003 0.00001 -0.00003 2.08215 A34 2.10082 0.00000 -0.00004 0.00000 -0.00003 2.10079 A35 1.98644 -0.00000 0.00003 -0.00003 -0.00000 1.98644 A36 2.19592 -0.00000 0.00001 0.00003 0.00003 2.19595 A37 2.08075 -0.00000 0.00001 0.00000 0.00001 2.08076 A38 2.10807 -0.00000 0.00002 0.00001 0.00003 2.10810 A39 2.09436 0.00000 -0.00003 -0.00001 -0.00004 2.09431 A40 2.10130 -0.00000 0.00002 -0.00000 0.00002 2.10132 A41 2.08422 0.00000 -0.00000 -0.00002 -0.00002 2.08420 A42 2.09763 0.00000 -0.00002 0.00002 0.00000 2.09764 A43 2.11147 0.00000 -0.00002 0.00000 -0.00002 2.11145 A44 2.06826 -0.00000 0.00005 -0.00004 0.00001 2.06827 A45 2.10345 0.00000 -0.00003 0.00004 0.00001 2.10346 A46 2.06312 -0.00001 0.00006 -0.00000 0.00006 2.06318 A47 1.85164 -0.00000 0.00004 -0.00001 0.00003 1.85167 A48 1.93846 -0.00000 0.00000 -0.00000 -0.00000 1.93846 A49 1.93885 -0.00000 0.00003 -0.00000 0.00002 1.93888 A50 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A51 1.91075 0.00000 -0.00004 0.00001 -0.00003 1.91072 A52 1.91207 0.00000 -0.00003 0.00001 -0.00002 1.91205 A53 1.87826 -0.00001 0.00004 -0.00002 0.00003 1.87829 A54 2.12606 0.00003 -0.00008 0.00004 -0.00004 2.12602 A55 2.04460 -0.00005 0.00024 -0.00013 0.00012 2.04472 A56 2.11251 0.00002 -0.00016 0.00008 -0.00008 2.11243 A57 1.96110 -0.00001 0.00026 -0.00009 0.00016 1.96126 A58 1.92842 -0.00000 -0.00011 0.00005 -0.00007 1.92835 A59 1.87849 0.00000 -0.00007 0.00001 -0.00006 1.87843 A60 1.87393 0.00001 0.00005 -0.00003 0.00002 1.87395 A61 1.92154 -0.00000 0.00004 -0.00001 0.00003 1.92157 A62 1.89994 0.00000 -0.00017 0.00008 -0.00010 1.89984 A63 2.10029 0.00001 -0.00004 0.00002 -0.00002 2.10028 A64 2.08361 -0.00001 0.00009 -0.00003 0.00006 2.08367 A65 2.09928 0.00000 -0.00006 0.00001 -0.00004 2.09923 A66 2.11479 -0.00000 0.00003 -0.00001 0.00002 2.11481 A67 2.08589 0.00000 0.00001 0.00000 0.00002 2.08591 A68 2.08250 0.00000 -0.00004 0.00001 -0.00004 2.08247 D1 -3.07644 0.00001 0.00829 0.00025 0.00854 -3.06790 D2 0.06639 0.00000 0.00898 0.00018 0.00917 0.07556 D3 -0.97521 0.00001 0.00854 0.00025 0.00879 -0.96642 D4 2.16763 0.00000 0.00923 0.00019 0.00941 2.17704 D5 1.10841 0.00001 0.00856 0.00024 0.00880 1.11722 D6 -2.03194 0.00000 0.00925 0.00018 0.00943 -2.02251 D7 -3.13905 0.00001 0.00053 0.00007 0.00060 -3.13845 D8 0.00945 0.00000 0.00073 0.00001 0.00074 0.01019 D9 0.00135 0.00001 -0.00013 0.00013 -0.00001 0.00134 D10 -3.13334 0.00000 0.00007 0.00007 0.00013 -3.13321 D11 3.13468 0.00000 -0.00087 0.00007 -0.00080 3.13389 D12 -0.00478 0.00000 -0.00100 0.00010 -0.00089 -0.00567 D13 -0.00571 -0.00000 -0.00020 0.00001 -0.00019 -0.00589 D14 3.13802 -0.00000 -0.00033 0.00004 -0.00029 3.13773 D15 0.00986 -0.00001 0.00048 -0.00022 0.00026 0.01011 D16 -3.12637 -0.00001 0.00046 -0.00015 0.00031 -3.12606 D17 -3.13862 -0.00001 0.00028 -0.00017 0.00012 -3.13851 D18 0.00834 -0.00000 0.00026 -0.00009 0.00017 0.00850 D19 -3.12714 0.00001 -0.00053 0.00023 -0.00030 -3.12744 D20 -0.01656 0.00001 -0.00049 0.00018 -0.00031 -0.01686 D21 0.00914 0.00000 -0.00050 0.00016 -0.00035 0.00879 D22 3.11973 0.00000 -0.00047 0.00011 -0.00036 3.11937 D23 1.68474 -0.00000 0.00124 -0.00051 0.00073 1.68546 D24 -1.40769 -0.00000 0.00116 -0.00028 0.00088 -1.40680 D25 -1.42549 -0.00000 0.00121 -0.00046 0.00074 -1.42475 D26 1.76527 -0.00000 0.00113 -0.00023 0.00090 1.76617 D27 0.01226 -0.00000 0.00016 -0.00004 0.00012 0.01238 D28 -3.13312 -0.00000 0.00005 0.00006 0.00011 -3.13301 D29 3.12300 -0.00000 0.00019 -0.00009 0.00010 3.12310 D30 -0.02238 -0.00000 0.00008 0.00001 0.00009 -0.02229 D31 -1.36532 -0.00000 0.00026 0.00005 0.00031 -1.36501 D32 0.77167 0.00000 0.00015 0.00007 0.00022 0.77189 D33 2.81016 0.00000 0.00019 0.00005 0.00025 2.81040 D34 1.72928 -0.00001 0.00034 -0.00017 0.00017 1.72945 D35 -2.41691 -0.00000 0.00023 -0.00016 0.00007 -2.41684 D36 -0.37842 -0.00000 0.00027 -0.00017 0.00010 -0.37832 D37 3.06455 -0.00001 0.00038 -0.00032 0.00006 3.06460 D38 -0.08168 -0.00000 0.00033 -0.00034 -0.00001 -0.08169 D39 -0.02726 -0.00001 0.00030 -0.00009 0.00021 -0.02705 D40 3.10970 -0.00000 0.00025 -0.00011 0.00014 3.10984 D41 1.92180 0.00000 -0.00104 0.00020 -0.00084 1.92096 D42 -1.22473 0.00000 -0.00082 0.00012 -0.00070 -1.22543 D43 -0.19465 0.00000 -0.00097 0.00022 -0.00075 -0.19540 D44 2.94201 -0.00000 -0.00075 0.00014 -0.00061 2.94139 D45 -2.28809 0.00000 -0.00099 0.00019 -0.00080 -2.28889 D46 0.84857 -0.00000 -0.00077 0.00010 -0.00066 0.84790 D47 3.14145 0.00000 0.00005 0.00004 0.00009 3.14153 D48 0.00458 0.00000 0.00011 0.00003 0.00014 0.00473 D49 0.00469 0.00000 -0.00017 0.00012 -0.00005 0.00464 D50 -3.13217 0.00000 -0.00010 0.00011 0.00001 -3.13216 D51 3.13835 -0.00000 -0.00010 -0.00000 -0.00010 3.13825 D52 -0.00726 0.00000 -0.00028 0.00009 -0.00018 -0.00744 D53 -0.00807 -0.00000 0.00012 -0.00009 0.00003 -0.00804 D54 3.12951 0.00000 -0.00006 0.00001 -0.00005 3.12946 D55 0.00165 -0.00000 0.00018 -0.00010 0.00008 0.00173 D56 3.14135 -0.00000 -0.00002 -0.00008 -0.00011 3.14124 D57 3.13856 -0.00000 0.00012 -0.00009 0.00002 3.13858 D58 -0.00493 -0.00000 -0.00009 -0.00007 -0.00016 -0.00510 D59 -3.13528 -0.00000 0.00014 0.00024 0.00038 -3.13490 D60 0.01098 -0.00000 0.00020 0.00023 0.00044 0.01142 D61 -0.00472 0.00000 -0.00014 0.00004 -0.00010 -0.00482 D62 -3.14056 0.00000 -0.00018 0.00006 -0.00012 -3.14069 D63 3.13901 0.00000 0.00010 0.00002 0.00012 3.13912 D64 0.00317 0.00000 0.00006 0.00004 0.00009 0.00326 D65 3.13078 0.00000 -0.00151 0.00021 -0.00130 3.12948 D66 -0.01283 0.00000 -0.00173 0.00023 -0.00150 -0.01433 D67 0.00139 -0.00000 0.00008 -0.00000 0.00008 0.00147 D68 -3.13181 -0.00000 0.00006 -0.00000 0.00006 -3.13175 D69 3.13728 -0.00000 0.00013 -0.00002 0.00011 3.13738 D70 0.00408 -0.00000 0.00010 -0.00002 0.00008 0.00416 D71 0.00509 0.00000 -0.00008 0.00003 -0.00005 0.00504 D72 -3.13240 -0.00000 0.00010 -0.00007 0.00003 -3.13237 D73 3.13823 0.00000 -0.00006 0.00003 -0.00003 3.13820 D74 0.00073 -0.00000 0.00013 -0.00007 0.00005 0.00079 D75 -3.13542 -0.00000 0.00143 -0.00023 0.00120 -3.13423 D76 -1.06020 -0.00000 0.00145 -0.00024 0.00121 -1.05899 D77 1.07267 -0.00000 0.00143 -0.00023 0.00120 1.07387 D78 -0.80585 -0.00000 0.00183 -0.00049 0.00134 -0.80451 D79 1.28661 -0.00000 0.00198 -0.00055 0.00143 1.28804 D80 -2.92419 0.00000 0.00166 -0.00043 0.00124 -2.92295 D81 2.33115 0.00000 0.00178 -0.00051 0.00127 2.33242 D82 -1.85958 0.00000 0.00193 -0.00057 0.00136 -1.85822 D83 0.21281 0.00001 0.00161 -0.00045 0.00117 0.21398 D84 -0.00112 -0.00000 0.00019 -0.00006 0.00013 -0.00099 D85 3.13834 -0.00000 0.00031 -0.00008 0.00023 3.13858 D86 -3.13889 -0.00000 0.00030 -0.00015 0.00014 -3.13875 D87 0.00057 -0.00000 0.00042 -0.00018 0.00024 0.00081 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.019542 0.001800 NO RMS Displacement 0.002516 0.001200 NO Predicted change in Energy=-8.149825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746589 -0.579589 0.970374 2 6 0 1.025130 -0.412547 2.284053 3 6 0 1.270875 -1.282699 3.349215 4 6 0 0.609545 -1.140434 4.562076 5 6 0 -0.328848 -0.124513 4.735835 6 7 0 -1.004059 0.041349 5.989138 7 6 0 -0.461379 1.037745 6.933620 8 6 0 0.758594 0.557223 7.690699 9 6 0 2.014506 1.096654 7.433980 10 6 0 3.143098 0.645485 8.141105 11 6 0 3.017873 -0.344455 9.101792 12 6 0 1.756261 -0.885005 9.363776 13 6 0 0.644994 -0.437838 8.670307 14 1 0 -0.335210 -0.849424 8.877774 15 1 0 1.653242 -1.652600 10.120660 16 1 0 3.881072 -0.695874 9.650179 17 8 0 4.312426 1.271002 7.777928 18 6 0 5.509801 0.896675 8.445291 19 1 0 6.298887 1.509979 8.015594 20 1 0 5.439120 1.092483 9.518925 21 1 0 5.738491 -0.160052 8.280219 22 8 0 2.162524 2.077020 6.493177 23 1 0 3.100417 2.311577 6.459798 24 1 0 -0.221230 1.937775 6.370636 25 1 0 -1.263950 1.261586 7.634432 26 6 0 -2.086543 -0.716321 6.369182 27 8 0 -2.593565 -0.606525 7.477431 28 6 0 -2.636809 -1.697637 5.350868 29 1 0 -2.746525 -1.251653 4.361909 30 1 0 -1.970154 -2.556857 5.248962 31 1 0 -3.601836 -2.042788 5.714268 32 6 0 -0.576328 0.753901 3.685054 33 6 0 0.093736 0.608380 2.475349 34 1 0 -0.113939 1.300491 1.666704 35 1 0 -1.299032 1.550710 3.817001 36 1 0 0.820559 -1.813597 5.383962 37 1 0 1.996046 -2.080978 3.230953 38 1 0 1.496025 0.222027 0.274387 39 1 0 2.830702 -0.575916 1.110495 40 1 0 1.485713 -1.528818 0.493883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508031 0.000000 3 C 2.525777 1.397184 0.000000 4 C 3.808902 2.427328 1.388751 0.000000 5 C 4.323566 2.815574 2.413135 1.393868 0.000000 6 N 5.756701 4.248680 3.727950 2.456996 1.433243 7 C 6.561340 5.092301 4.607941 3.393459 2.489712 8 C 6.887034 5.499393 4.743019 3.562659 3.221570 9 C 6.682796 5.456950 4.785354 3.902090 3.776578 10 C 7.407457 6.317458 5.494117 4.734749 4.923735 11 C 8.233553 7.103324 6.084771 5.200254 5.505496 12 C 8.398962 7.133039 6.047207 4.943332 5.132628 13 C 7.779625 6.397607 5.423978 4.168028 4.065293 14 H 8.181300 6.746743 5.773405 4.427471 4.204901 15 H 9.213457 7.958936 6.792312 5.678862 5.938019 16 H 8.939158 7.905472 6.845410 6.065419 6.496203 17 O 7.506730 6.619918 5.948606 5.465167 5.722169 18 C 8.497971 7.732218 6.977690 6.575841 6.992333 19 H 8.644352 8.022417 7.406419 7.163804 7.573325 20 H 9.460884 8.607659 7.815438 7.271937 7.591343 21 H 8.339372 7.631090 6.747943 6.410291 7.026844 22 O 6.142632 5.020790 4.686923 4.061146 3.760576 23 H 6.350233 5.400418 5.093306 4.660705 4.546036 24 H 6.274732 4.876227 4.661203 3.665576 2.633854 25 H 7.540751 6.055507 5.591225 4.326552 3.346274 26 C 6.622591 5.144227 4.551180 3.273285 2.471346 27 O 7.821730 6.332753 5.695022 4.363974 3.588541 28 C 6.297058 4.946374 4.410077 3.386958 2.860012 29 H 5.669413 4.387136 4.143189 3.363873 2.693590 30 H 6.002506 4.728686 3.966961 3.022071 2.978839 31 H 7.297337 5.986057 5.469417 4.458421 3.917851 32 C 3.813610 2.426535 2.769961 2.400827 1.391761 33 C 2.531431 1.395128 2.392797 2.771072 2.413608 34 H 2.735168 2.147813 3.379560 3.855480 3.390632 35 H 4.681588 3.406764 3.853758 3.382316 2.142868 36 H 4.675474 3.407965 2.150542 1.083131 2.143411 37 H 2.725181 2.150107 1.084947 2.139836 3.390805 38 H 1.090766 2.159440 3.430664 4.585457 4.832677 39 H 1.093137 2.159633 2.818594 4.143142 4.830073 40 H 1.093680 2.159377 2.873961 4.179559 4.822745 6 7 8 9 10 6 N 0.000000 7 C 1.476263 0.000000 8 C 2.503674 1.514070 0.000000 9 C 3.508984 2.526625 1.390757 0.000000 10 C 4.711141 3.821537 2.428273 1.406165 0.000000 11 C 5.100333 4.326273 2.812213 2.421805 1.385129 12 C 4.457094 3.810585 2.423746 2.778089 2.400133 13 C 3.183970 2.533276 1.400957 2.399736 2.773836 14 H 3.095974 2.712390 2.141077 3.375341 3.856950 15 H 5.196170 4.676195 3.404177 3.860979 3.379275 16 H 6.149083 5.407588 3.893543 3.407164 2.149687 17 O 5.742545 4.853502 3.625853 2.330051 1.374954 18 C 7.013889 6.161172 4.822717 3.644151 2.399357 19 H 7.719871 6.862570 5.630998 4.343390 3.274463 20 H 7.421512 6.442258 5.053339 4.009364 2.714758 21 H 7.124016 6.456504 5.065707 4.020386 2.721087 22 O 3.798060 2.856388 2.390578 1.366798 2.393007 23 H 4.714041 3.812289 3.174431 1.898492 2.367378 24 H 2.086815 1.088428 2.146753 2.614708 4.015380 25 H 2.064828 1.088743 2.142424 3.288716 4.478657 26 C 1.374871 2.456928 3.385724 4.608609 5.687123 27 O 2.271847 2.746920 3.554823 4.912944 5.909085 28 C 2.469278 3.836654 4.699784 5.812241 6.832493 29 H 2.712179 4.132424 5.161273 6.133480 7.250456 30 H 2.869124 4.246838 4.806832 5.830948 6.690652 31 H 3.341800 4.564972 5.447907 6.660090 7.655748 32 C 2.449385 3.262968 4.226807 4.569940 5.805366 33 C 3.724699 4.513168 5.257807 5.340018 6.434344 34 H 4.589246 5.284898 6.132070 6.150878 7.277032 35 H 2.661458 3.267738 4.497375 4.926280 6.264969 36 H 2.671384 3.489263 3.308422 3.754682 4.363841 37 H 4.594832 5.429099 5.327357 5.269072 5.732271 38 H 6.240307 6.988720 7.460418 7.231429 8.048442 39 H 6.235989 6.881168 6.991189 6.591671 7.142751 40 H 6.233957 7.200599 7.528243 7.438930 8.121240 11 12 13 14 15 11 C 0.000000 12 C 1.397316 0.000000 13 C 2.413598 1.384115 0.000000 14 H 3.398286 2.147491 1.083165 0.000000 15 H 2.147453 1.082907 2.143767 2.478669 0.000000 16 H 1.081359 2.152351 3.391008 4.289199 2.469798 17 O 2.457272 3.700981 4.143252 5.225552 4.594247 18 C 2.860263 4.255239 5.049545 6.115559 4.917186 19 H 3.922219 5.309330 6.015741 7.093757 6.001269 20 H 2.846266 4.183058 5.103497 6.125763 4.714916 21 H 2.847938 4.190204 5.115960 6.141837 4.722731 22 O 3.660606 4.144753 3.656132 4.526484 5.227625 23 H 3.747193 4.523050 4.298225 5.257573 5.586674 24 H 4.812439 4.564805 3.417948 3.750628 5.519703 25 H 4.802762 4.089029 2.757743 2.620080 4.814958 26 C 5.801767 4.874751 3.582460 3.062338 5.379238 27 O 5.847689 4.749404 3.455383 2.668356 5.110411 28 C 6.919245 6.005237 4.834873 4.296031 6.415410 29 H 7.517831 6.740044 5.543193 5.135101 7.258232 30 H 6.679777 5.797668 4.799462 4.330894 6.138414 31 H 7.627594 6.585483 5.417527 4.701354 6.869089 32 C 6.592854 6.354123 5.269214 5.439957 7.223521 33 C 7.305355 7.241866 6.306818 6.580291 8.123723 34 H 8.233749 8.216992 7.255909 7.527989 9.127598 35 H 7.082114 6.784854 5.593580 5.683399 7.662456 36 H 4.561668 4.192462 3.567015 3.804228 4.812026 37 H 6.206963 6.252949 5.840532 6.232020 6.911519 38 H 8.975522 9.160253 8.464699 8.861134 10.024372 39 H 7.996838 8.328662 7.870650 8.392165 9.150341 40 H 8.823057 8.897343 8.291620 8.606217 9.629031 16 17 18 19 20 16 H 0.000000 17 O 2.749544 0.000000 18 C 2.576961 1.420986 0.000000 19 H 3.658345 2.014850 1.087859 0.000000 20 H 2.375492 2.081437 1.093630 1.781434 0.000000 21 H 2.369368 2.081796 1.093719 1.781312 1.786857 22 O 4.539715 2.631031 4.050707 4.443961 4.567334 23 H 4.453394 2.071045 3.427720 3.645994 4.039057 24 H 5.875406 4.793651 6.183268 6.738013 6.531907 25 H 5.862264 5.578230 6.831863 7.576509 6.964988 26 C 6.810124 6.846957 8.038435 8.830771 8.356330 27 O 6.830062 7.162969 8.298247 9.156687 8.460399 28 C 7.872126 7.936958 9.092479 9.860843 9.506740 29 H 8.497043 8.237825 9.458131 10.138812 9.954626 30 H 7.554522 7.779395 8.837032 9.621353 9.297720 31 H 8.561512 8.824706 9.955946 10.767663 10.297778 32 C 7.586368 6.396791 7.727950 8.160503 8.386555 33 C 8.217249 6.808359 8.065798 8.367264 8.855476 34 H 9.147757 7.545902 8.816959 9.026440 9.619621 35 H 8.118287 6.874274 8.258877 8.680912 8.838813 36 H 5.368114 5.238220 6.221439 6.927028 6.846482 37 H 6.832152 6.105438 6.957170 7.369003 7.839911 38 H 9.717842 8.083043 9.128484 9.200684 10.087972 39 H 8.604875 7.075399 7.946404 8.003727 8.960418 40 H 9.501016 8.299796 9.235865 9.432766 10.195687 21 22 23 24 25 21 H 0.000000 22 O 4.580999 0.000000 23 H 4.047508 0.967354 0.000000 24 H 6.600429 2.390960 3.343803 0.000000 25 H 7.174419 3.702448 4.640037 1.772477 0.000000 26 C 8.074197 5.086522 6.006741 3.244013 2.487897 27 O 8.382540 5.548924 6.478606 3.650539 2.298339 28 C 9.005050 6.211804 7.086557 4.482318 3.982010 29 H 9.409583 6.302470 7.161318 4.537020 4.384496 30 H 8.623016 6.332449 7.132914 4.951627 4.557378 31 H 9.867650 7.127929 8.027235 5.263478 4.480137 32 C 7.863066 4.139748 4.862511 2.956350 4.040811 33 C 8.133282 4.751814 5.274168 4.127924 5.374581 34 H 8.951129 5.392599 5.859021 4.748117 6.077648 35 H 8.507277 4.406960 5.188299 2.798666 3.828525 36 H 5.942102 4.262408 4.834484 4.016421 4.343563 37 H 6.571982 5.287605 5.562339 5.560962 6.418016 38 H 9.068509 6.523693 6.723064 6.561784 7.928959 39 H 7.748105 6.038029 6.084850 6.580427 7.918607 40 H 8.977009 7.032189 7.276541 7.033289 8.144596 26 27 28 29 30 26 C 0.000000 27 O 1.223660 0.000000 28 C 1.517477 2.390537 0.000000 29 H 2.179748 3.185289 1.090404 0.000000 30 H 2.157779 3.026304 1.092279 1.758742 0.000000 31 H 2.117673 2.487611 1.087412 1.785029 1.772897 32 C 3.412748 4.505789 3.609787 3.031523 3.917867 33 C 4.655146 5.806755 4.587178 3.884058 4.687354 34 H 5.483794 6.599228 5.378356 4.550612 5.581867 35 H 3.503317 4.441647 3.833295 3.200843 4.401479 36 H 3.259742 4.182808 3.459471 3.752927 2.891148 37 H 5.327129 6.424261 5.109241 4.945586 4.475440 38 H 7.131747 8.324367 6.821736 6.072791 6.669556 39 H 7.200889 8.364298 7.009472 6.491053 6.640727 40 H 6.923894 8.140092 6.372911 5.740234 5.967467 31 32 33 34 35 31 H 0.000000 32 C 4.592698 0.000000 33 C 5.583595 1.390520 0.000000 34 H 6.302834 2.141565 1.084460 0.000000 35 H 4.670733 1.083797 2.151236 2.467961 0.000000 36 H 4.440632 3.380774 3.854124 4.938506 4.273944 37 H 6.124100 3.854849 3.379700 4.281734 4.938639 38 H 7.791654 4.026187 2.638165 2.386130 4.704025 39 H 8.045122 4.472652 3.279690 3.535701 5.376096 40 H 7.307513 4.432425 3.229772 3.455342 5.318027 36 37 38 39 40 36 H 0.000000 37 H 2.467531 0.000000 38 H 5.541459 3.780891 0.000000 39 H 4.882115 2.730971 1.765546 0.000000 40 H 4.943319 2.838464 1.764580 1.759895 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619136 3.655882 0.629537 2 6 0 2.982920 2.319197 0.342034 3 6 0 2.143688 1.711581 1.279380 4 6 0 1.555483 0.479193 1.026671 5 6 0 1.803926 -0.185188 -0.173221 6 7 0 1.188110 -1.449274 -0.450787 7 6 0 -0.044686 -1.447665 -1.262923 8 6 0 -1.283293 -1.050322 -0.488081 9 6 0 -1.915061 0.164980 -0.729151 10 6 0 -3.065101 0.527320 -0.005675 11 6 0 -3.582235 -0.321976 0.958612 12 6 0 -2.951054 -1.545096 1.199614 13 6 0 -1.821365 -1.903117 0.484493 14 1 0 -1.335467 -2.854448 0.663708 15 1 0 -3.357968 -2.215564 1.946329 16 1 0 -4.466722 -0.050519 1.518370 17 8 0 -3.576117 1.755347 -0.353971 18 6 0 -4.748427 2.207795 0.309491 19 1 0 -4.979801 3.181290 -0.117370 20 1 0 -5.585626 1.525518 0.137383 21 1 0 -4.576622 2.312512 1.384543 22 8 0 -1.425492 1.018076 -1.678195 23 1 0 -1.993878 1.800752 -1.689519 24 1 0 0.105996 -0.768843 -2.100283 25 1 0 -0.159332 -2.460977 -1.644258 26 6 0 1.656556 -2.642315 0.046689 27 8 0 1.064872 -3.696663 -0.142004 28 6 0 2.949510 -2.601932 0.840020 29 1 0 3.719223 -2.005705 0.349065 30 1 0 2.779079 -2.165710 1.826801 31 1 0 3.292380 -3.626496 0.963207 32 6 0 2.631467 0.413604 -1.118539 33 6 0 3.212558 1.650258 -0.860534 34 1 0 3.856902 2.100420 -1.607682 35 1 0 2.821870 -0.094559 -2.056692 36 1 0 0.895548 0.026577 1.756601 37 1 0 1.941284 2.212996 2.219978 38 1 0 4.181727 4.021659 -0.230387 39 1 0 2.866110 4.406917 0.882215 40 1 0 4.308286 3.591839 1.476359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3903299 0.2302971 0.1660598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.0898784884 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.59D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 1.00D-06 NBFU= 678 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000016 -0.000008 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) = -939.965287982 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0041 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 -0.000001997 0.000010607 0.000018612 2 6 -0.000015425 -0.000059527 -0.000003467 3 6 0.000050275 0.000072809 -0.000011931 4 6 -0.000053890 -0.000027562 -0.000022275 5 6 0.000037843 -0.000051701 0.000014826 6 7 -0.000056040 0.000005150 0.000042256 7 6 -0.000001958 -0.000022804 0.000000540 8 6 0.000029548 -0.000016517 -0.000041760 9 6 0.000010118 0.000038245 -0.000007461 10 6 -0.000012720 -0.000040620 0.000004130 11 6 -0.000018102 0.000012871 -0.000005986 12 6 0.000002565 -0.000004497 -0.000012110 13 6 0.000003911 0.000043976 0.000023334 14 1 -0.000004165 -0.000007601 -0.000008693 15 1 0.000000480 0.000000215 -0.000002804 16 1 0.000011079 0.000003228 0.000003821 17 8 -0.000006398 0.000024567 -0.000005159 18 6 0.000010237 -0.000021907 0.000013077 19 1 -0.000004993 -0.000001956 -0.000005317 20 1 -0.000001574 0.000004112 0.000000995 21 1 -0.000004719 -0.000001540 -0.000000582 22 8 -0.000025970 -0.000032084 0.000023662 23 1 0.000001699 -0.000001847 0.000012453 24 1 0.000000214 0.000019078 -0.000008331 25 1 0.000006091 -0.000005320 -0.000001362 26 6 0.000069094 0.000046949 -0.000105800 27 8 -0.000034689 -0.000004028 0.000115346 28 6 0.000017901 -0.000000961 -0.000017108 29 1 0.000000303 0.000012503 0.000008219 30 1 0.000007787 -0.000002015 0.000001400 31 1 -0.000002295 0.000003161 -0.000007043 32 6 0.000006196 -0.000014641 -0.000058008 33 6 -0.000016039 0.000028296 0.000034688 34 1 -0.000006466 -0.000004883 -0.000006625 35 1 0.000004796 0.000005129 0.000012884 36 1 -0.000008616 -0.000007557 -0.000006410 37 1 0.000010055 0.000003444 0.000010050 38 1 0.000003391 0.000001980 -0.000000209 39 1 -0.000002857 -0.000006057 0.000004010 40 1 -0.000004668 -0.000000695 -0.000005864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115346 RMS 0.000025961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118594 RMS 0.000016825 Search for a local minimum. Step number 30 out of a maximum of 206 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 20 21 22 23 24 25 26 27 28 29 30 DE= 2.39D-05 DEPred=-8.15D-08 R=-2.94D+02 Trust test=-2.94D+02 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= -1 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00013 0.00040 0.00248 0.00382 0.00733 Eigenvalues --- 0.00922 0.01468 0.01730 0.01830 0.01928 Eigenvalues --- 0.02042 0.02118 0.02438 0.02633 0.02645 Eigenvalues --- 0.02693 0.02722 0.02801 0.02824 0.02833 Eigenvalues --- 0.02841 0.02844 0.02851 0.02859 0.02871 Eigenvalues --- 0.02891 0.02908 0.04048 0.04928 0.06522 Eigenvalues --- 0.06873 0.07023 0.07054 0.07128 0.07405 Eigenvalues --- 0.10065 0.10135 0.10681 0.13523 0.15421 Eigenvalues --- 0.15577 0.15754 0.15869 0.15976 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16021 0.16048 0.16072 0.16137 0.16706 Eigenvalues --- 0.16918 0.22038 0.22230 0.22533 0.23105 Eigenvalues --- 0.23239 0.23982 0.24365 0.24812 0.24935 Eigenvalues --- 0.24979 0.25512 0.25771 0.26224 0.27268 Eigenvalues --- 0.29161 0.30254 0.31143 0.31382 0.31922 Eigenvalues --- 0.31990 0.32044 0.32069 0.32156 0.32179 Eigenvalues --- 0.32204 0.32223 0.32253 0.32307 0.32589 Eigenvalues --- 0.32852 0.33268 0.33322 0.33353 0.33483 Eigenvalues --- 0.33654 0.33880 0.34936 0.39813 0.42596 Eigenvalues --- 0.43401 0.43949 0.47379 0.49763 0.50276 Eigenvalues --- 0.50627 0.50705 0.50956 0.51798 0.52494 Eigenvalues --- 0.53494 0.56064 0.56337 0.56435 0.56731 Eigenvalues --- 0.56974 0.57173 0.73555 1.35809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.71864481D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00395262 RMS(Int)= 0.00002965 Iteration 2 RMS(Cart)= 0.00003070 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 2.84976 -0.00002 0.00000 0.00000 0.00000 2.84977 R2 2.06125 0.00000 0.00000 0.00001 0.00001 2.06126 R3 2.06573 -0.00000 0.00000 -0.00012 -0.00012 2.06561 R4 2.06676 0.00000 0.00000 0.00010 0.00010 2.06686 R5 2.64030 -0.00003 0.00000 0.00005 0.00005 2.64035 R6 2.63641 0.00001 0.00000 -0.00004 -0.00004 2.63637 R7 2.62436 0.00000 0.00000 -0.00003 -0.00003 2.62433 R8 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R9 2.63403 -0.00002 0.00000 0.00006 0.00006 2.63409 R10 2.04682 -0.00000 0.00000 -0.00001 -0.00001 2.04681 R11 2.70844 0.00002 0.00000 -0.00006 -0.00006 2.70837 R12 2.63005 0.00001 0.00000 -0.00004 -0.00004 2.63001 R13 2.78973 -0.00002 0.00000 0.00009 0.00009 2.78982 R14 2.59813 -0.00008 0.00000 0.00014 0.00014 2.59827 R15 2.86118 -0.00001 0.00000 -0.00001 -0.00001 2.86117 R16 2.05683 0.00002 0.00000 -0.00003 -0.00003 2.05680 R17 2.05743 -0.00001 0.00000 -0.00000 -0.00000 2.05742 R18 2.62815 -0.00003 0.00000 0.00001 0.00001 2.62816 R19 2.64743 -0.00002 0.00000 0.00004 0.00004 2.64747 R20 2.65727 -0.00001 0.00000 0.00004 0.00004 2.65731 R21 2.58287 -0.00005 0.00000 0.00006 0.00006 2.58293 R22 2.61751 -0.00002 0.00000 0.00000 0.00000 2.61752 R23 2.59829 -0.00000 0.00000 -0.00003 -0.00003 2.59826 R24 2.64055 -0.00002 0.00000 0.00005 0.00005 2.64059 R25 2.04347 0.00001 0.00000 -0.00001 -0.00001 2.04346 R26 2.61560 -0.00001 0.00000 -0.00001 -0.00001 2.61559 R27 2.04640 -0.00000 0.00000 0.00001 0.00001 2.04640 R28 2.04689 0.00000 0.00000 -0.00001 -0.00001 2.04687 R29 2.68527 0.00001 0.00000 -0.00003 -0.00003 2.68524 R30 2.05576 -0.00000 0.00000 0.00001 0.00001 2.05576 R31 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 R32 2.06683 -0.00000 0.00000 0.00001 0.00001 2.06684 R33 1.82803 0.00000 0.00000 -0.00001 -0.00001 1.82802 R34 2.31238 0.00012 0.00000 -0.00012 -0.00012 2.31227 R35 2.86762 -0.00001 0.00000 0.00000 0.00000 2.86762 R36 2.06057 -0.00000 0.00000 0.00001 0.00001 2.06057 R37 2.06411 0.00001 0.00000 -0.00001 -0.00001 2.06410 R38 2.05491 -0.00000 0.00000 0.00001 0.00001 2.05492 R39 2.62770 -0.00004 0.00000 0.00006 0.00006 2.62777 R40 2.04808 0.00000 0.00000 -0.00002 -0.00002 2.04806 R41 2.04933 0.00000 0.00000 0.00000 0.00000 2.04934 A1 1.94393 0.00000 0.00000 0.00001 0.00001 1.94394 A2 1.94167 -0.00001 0.00000 0.00019 0.00019 1.94186 A3 1.94073 0.00000 0.00000 -0.00022 -0.00022 1.94051 A4 1.88298 0.00000 0.00000 0.00023 0.00023 1.88321 A5 1.88080 -0.00000 0.00000 -0.00025 -0.00025 1.88055 A6 1.87059 0.00000 0.00000 0.00003 0.00003 1.87062 A7 2.10712 -0.00000 0.00000 0.00001 0.00001 2.10714 A8 2.11752 -0.00000 0.00000 -0.00001 -0.00001 2.11751 A9 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 A10 2.11560 0.00000 0.00000 -0.00002 -0.00002 2.11558 A11 2.08598 0.00000 0.00000 -0.00003 -0.00003 2.08595 A12 2.08158 -0.00001 0.00000 0.00005 0.00005 2.08164 A13 2.09917 -0.00000 0.00000 0.00002 0.00002 2.09919 A14 2.10164 -0.00000 0.00000 0.00001 0.00001 2.10165 A15 2.08236 0.00000 0.00000 -0.00003 -0.00004 2.08233 A16 2.10658 0.00003 0.00000 -0.00008 -0.00008 2.10651 A17 2.07786 -0.00001 0.00000 -0.00001 -0.00001 2.07785 A18 2.09833 -0.00003 0.00000 0.00009 0.00009 2.09841 A19 2.05373 0.00003 0.00000 0.00007 0.00007 2.05381 A20 2.15180 -0.00004 0.00000 0.00002 0.00002 2.15181 A21 2.07662 0.00002 0.00000 -0.00009 -0.00009 2.07653 A22 1.98439 -0.00000 0.00000 -0.00006 -0.00006 1.98433 A23 1.88420 0.00000 0.00000 -0.00003 -0.00003 1.88418 A24 1.85418 -0.00000 0.00000 0.00003 0.00003 1.85421 A25 1.92122 0.00001 0.00000 -0.00005 -0.00005 1.92117 A26 1.91490 -0.00001 0.00000 0.00008 0.00008 1.91499 A27 1.90242 -0.00000 0.00000 0.00003 0.00003 1.90245 A28 2.10858 0.00003 0.00000 -0.00011 -0.00011 2.10847 A29 2.10566 -0.00003 0.00000 0.00011 0.00011 2.10577 A30 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A31 2.10309 -0.00001 0.00000 0.00004 0.00004 2.10313 A32 2.09793 -0.00001 0.00000 -0.00002 -0.00002 2.09791 A33 2.08215 0.00002 0.00000 -0.00002 -0.00002 2.08213 A34 2.10079 0.00001 0.00000 -0.00005 -0.00005 2.10074 A35 1.98644 0.00001 0.00000 0.00002 0.00002 1.98646 A36 2.19595 -0.00002 0.00000 0.00003 0.00003 2.19598 A37 2.08076 -0.00000 0.00000 0.00001 0.00001 2.08077 A38 2.10810 -0.00001 0.00000 0.00005 0.00005 2.10815 A39 2.09431 0.00001 0.00000 -0.00006 -0.00006 2.09425 A40 2.10132 -0.00001 0.00000 0.00003 0.00003 2.10135 A41 2.08420 0.00000 0.00000 -0.00004 -0.00004 2.08416 A42 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A43 2.11145 0.00001 0.00000 -0.00003 -0.00003 2.11142 A44 2.06827 -0.00001 0.00000 0.00001 0.00001 2.06827 A45 2.10346 -0.00000 0.00000 0.00003 0.00003 2.10349 A46 2.06318 -0.00004 0.00000 0.00005 0.00005 2.06323 A47 1.85167 -0.00001 0.00000 0.00004 0.00004 1.85171 A48 1.93846 -0.00000 0.00000 -0.00001 -0.00001 1.93845 A49 1.93888 -0.00000 0.00000 0.00003 0.00003 1.93891 A50 1.91103 0.00000 0.00000 0.00000 0.00000 1.91104 A51 1.91072 0.00000 0.00000 -0.00004 -0.00004 1.91068 A52 1.91205 0.00001 0.00000 -0.00003 -0.00003 1.91202 A53 1.87829 -0.00002 0.00000 0.00002 0.00002 1.87831 A54 2.12602 0.00004 0.00000 -0.00009 -0.00009 2.12593 A55 2.04472 -0.00007 0.00000 0.00016 0.00016 2.04488 A56 2.11243 0.00004 0.00000 -0.00007 -0.00007 2.11236 A57 1.96126 -0.00002 0.00000 0.00010 0.00010 1.96136 A58 1.92835 -0.00000 0.00000 0.00003 0.00003 1.92838 A59 1.87843 0.00001 0.00000 -0.00006 -0.00006 1.87837 A60 1.87395 0.00001 0.00000 -0.00000 -0.00000 1.87395 A61 1.92157 0.00000 0.00000 -0.00001 -0.00001 1.92156 A62 1.89984 0.00000 0.00000 -0.00005 -0.00005 1.89979 A63 2.10028 0.00001 0.00000 -0.00002 -0.00002 2.10026 A64 2.08367 -0.00002 0.00000 0.00007 0.00007 2.08374 A65 2.09923 0.00000 0.00000 -0.00006 -0.00006 2.09918 A66 2.11481 -0.00001 0.00000 0.00002 0.00002 2.11483 A67 2.08591 0.00000 0.00000 0.00003 0.00003 2.08594 A68 2.08247 0.00001 0.00000 -0.00005 -0.00005 2.08241 D1 -3.06790 0.00001 0.00000 0.01511 0.01511 -3.05278 D2 0.07556 0.00000 0.00000 0.01600 0.01600 0.09155 D3 -0.96642 0.00001 0.00000 0.01555 0.01555 -0.95087 D4 2.17704 0.00000 0.00000 0.01643 0.01643 2.19347 D5 1.11722 0.00001 0.00000 0.01557 0.01557 1.13279 D6 -2.02251 0.00000 0.00000 0.01645 0.01645 -2.00606 D7 -3.13845 0.00001 0.00000 0.00122 0.00122 -3.13723 D8 0.01019 -0.00000 0.00000 0.00120 0.00120 0.01139 D9 0.00134 0.00002 0.00000 0.00037 0.00037 0.00171 D10 -3.13321 0.00001 0.00000 0.00035 0.00035 -3.13286 D11 3.13389 0.00001 0.00000 -0.00123 -0.00123 3.13265 D12 -0.00567 0.00001 0.00000 -0.00145 -0.00145 -0.00712 D13 -0.00589 -0.00000 0.00000 -0.00037 -0.00037 -0.00627 D14 3.13773 -0.00000 0.00000 -0.00059 -0.00059 3.13714 D15 0.01011 -0.00003 0.00000 -0.00008 -0.00008 0.01003 D16 -3.12606 -0.00001 0.00000 0.00029 0.00029 -3.12578 D17 -3.13851 -0.00002 0.00000 -0.00006 -0.00006 -3.13857 D18 0.00850 0.00000 0.00000 0.00031 0.00031 0.00881 D19 -3.12744 0.00002 0.00000 -0.00022 -0.00022 -3.12766 D20 -0.01686 0.00002 0.00000 -0.00020 -0.00020 -0.01707 D21 0.00879 0.00001 0.00000 -0.00058 -0.00058 0.00821 D22 3.11937 0.00000 0.00000 -0.00057 -0.00057 3.11880 D23 1.68546 -0.00001 0.00000 0.00029 0.00029 1.68575 D24 -1.40680 -0.00000 0.00000 0.00040 0.00040 -1.40640 D25 -1.42475 -0.00001 0.00000 0.00028 0.00028 -1.42447 D26 1.76617 -0.00000 0.00000 0.00039 0.00039 1.76656 D27 0.01238 -0.00000 0.00000 0.00019 0.00019 0.01257 D28 -3.13301 -0.00000 0.00000 0.00022 0.00022 -3.13279 D29 3.12310 -0.00000 0.00000 0.00021 0.00021 3.12331 D30 -0.02229 -0.00000 0.00000 0.00024 0.00024 -0.02205 D31 -1.36501 -0.00001 0.00000 0.00013 0.00013 -1.36488 D32 0.77189 0.00000 0.00000 0.00000 0.00000 0.77189 D33 2.81040 0.00000 0.00000 0.00004 0.00004 2.81044 D34 1.72945 -0.00002 0.00000 0.00003 0.00003 1.72947 D35 -2.41684 -0.00000 0.00000 -0.00010 -0.00010 -2.41694 D36 -0.37832 -0.00000 0.00000 -0.00006 -0.00006 -0.37839 D37 3.06460 -0.00002 0.00000 0.00024 0.00024 3.06484 D38 -0.08169 -0.00001 0.00000 0.00010 0.00010 -0.08159 D39 -0.02705 -0.00002 0.00000 0.00034 0.00034 -0.02671 D40 3.10984 -0.00001 0.00000 0.00021 0.00021 3.11005 D41 1.92096 0.00001 0.00000 -0.00119 -0.00119 1.91977 D42 -1.22543 0.00000 0.00000 -0.00121 -0.00121 -1.22664 D43 -0.19540 0.00000 0.00000 -0.00108 -0.00108 -0.19648 D44 2.94139 -0.00001 0.00000 -0.00110 -0.00110 2.94030 D45 -2.28889 0.00000 0.00000 -0.00114 -0.00114 -2.29002 D46 0.84790 -0.00001 0.00000 -0.00115 -0.00115 0.84675 D47 3.14153 0.00000 0.00000 0.00011 0.00011 -3.14154 D48 0.00473 -0.00000 0.00000 0.00018 0.00018 0.00491 D49 0.00464 0.00001 0.00000 0.00013 0.00013 0.00477 D50 -3.13216 0.00001 0.00000 0.00020 0.00020 -3.13196 D51 3.13825 -0.00000 0.00000 -0.00016 -0.00016 3.13809 D52 -0.00744 0.00001 0.00000 -0.00017 -0.00017 -0.00761 D53 -0.00804 -0.00001 0.00000 -0.00018 -0.00018 -0.00821 D54 3.12946 0.00000 0.00000 -0.00019 -0.00019 3.12927 D55 0.00173 -0.00001 0.00000 0.00005 0.00005 0.00178 D56 3.14124 -0.00000 0.00000 -0.00030 -0.00030 3.14095 D57 3.13858 -0.00000 0.00000 -0.00002 -0.00002 3.13856 D58 -0.00510 -0.00000 0.00000 -0.00037 -0.00037 -0.00546 D59 -3.13490 -0.00001 0.00000 0.00063 0.00063 -3.13427 D60 0.01142 -0.00001 0.00000 0.00070 0.00070 0.01212 D61 -0.00482 0.00000 0.00000 -0.00018 -0.00018 -0.00500 D62 -3.14069 0.00000 0.00000 -0.00020 -0.00020 -3.14089 D63 3.13912 0.00000 0.00000 0.00021 0.00021 3.13933 D64 0.00326 0.00000 0.00000 0.00018 0.00018 0.00344 D65 3.12948 0.00001 0.00000 -0.00194 -0.00194 3.12754 D66 -0.01433 0.00001 0.00000 -0.00230 -0.00230 -0.01664 D67 0.00147 -0.00000 0.00000 0.00013 0.00013 0.00161 D68 -3.13175 -0.00000 0.00000 0.00015 0.00015 -3.13160 D69 3.13738 -0.00000 0.00000 0.00016 0.00016 3.13754 D70 0.00416 -0.00000 0.00000 0.00018 0.00018 0.00434 D71 0.00504 0.00001 0.00000 0.00005 0.00005 0.00509 D72 -3.13237 -0.00000 0.00000 0.00006 0.00006 -3.13232 D73 3.13820 0.00001 0.00000 0.00003 0.00003 3.13823 D74 0.00079 -0.00001 0.00000 0.00004 0.00004 0.00082 D75 -3.13423 -0.00001 0.00000 0.00181 0.00181 -3.13242 D76 -1.05899 -0.00001 0.00000 0.00183 0.00183 -1.05716 D77 1.07387 -0.00000 0.00000 0.00181 0.00181 1.07568 D78 -0.80451 -0.00000 0.00000 0.00045 0.00045 -0.80406 D79 1.28804 -0.00001 0.00000 0.00053 0.00053 1.28857 D80 -2.92295 0.00000 0.00000 0.00045 0.00045 -2.92250 D81 2.33242 0.00000 0.00000 0.00032 0.00032 2.33273 D82 -1.85822 -0.00000 0.00000 0.00040 0.00040 -1.85782 D83 0.21398 0.00001 0.00000 0.00031 0.00031 0.21429 D84 -0.00099 -0.00001 0.00000 0.00010 0.00010 -0.00089 D85 3.13858 -0.00001 0.00000 0.00031 0.00031 3.13889 D86 -3.13875 -0.00001 0.00000 0.00007 0.00007 -3.13868 D87 0.00081 -0.00001 0.00000 0.00028 0.00028 0.00110 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.031795 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-1.359771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746081 -0.579779 0.970086 2 6 0 1.025643 -0.412019 2.284235 3 6 0 1.271377 -1.282283 3.349344 4 6 0 0.609914 -1.140199 4.562134 5 6 0 -0.328546 -0.124305 4.735957 6 7 0 -1.004011 0.041094 5.989144 7 6 0 -0.461838 1.037441 6.934040 8 6 0 0.758205 0.557079 7.691103 9 6 0 2.014130 1.096127 7.433621 10 6 0 3.142949 0.645141 8.140542 11 6 0 3.017889 -0.344303 9.101764 12 6 0 1.756225 -0.884363 9.364634 13 6 0 0.644752 -0.437340 8.671411 14 1 0 -0.335472 -0.848500 8.879597 15 1 0 1.653374 -1.651463 10.122047 16 1 0 3.881214 -0.695770 9.649911 17 8 0 4.312293 1.269983 7.776314 18 6 0 5.509496 0.897545 8.445007 19 1 0 6.298318 1.511281 8.015435 20 1 0 5.437694 1.094232 9.518402 21 1 0 5.739485 -0.159088 8.281103 22 8 0 2.161951 2.076039 6.492272 23 1 0 3.099950 2.310002 6.457966 24 1 0 -0.221850 1.937667 6.371332 25 1 0 -1.264605 1.260844 7.634764 26 6 0 -2.086335 -0.717073 6.368921 27 8 0 -2.593625 -0.607392 7.476992 28 6 0 -2.636166 -1.698595 5.350570 29 1 0 -2.745547 -1.252886 4.361444 30 1 0 -1.969502 -2.557858 5.249125 31 1 0 -3.601318 -2.043680 5.713715 32 6 0 -0.575754 0.754392 3.685376 33 6 0 0.094472 0.609050 2.475702 34 1 0 -0.112805 1.301592 1.667322 35 1 0 -1.298319 1.551310 3.817363 36 1 0 0.821086 -1.813248 5.384067 37 1 0 1.996631 -2.080475 3.231021 38 1 0 1.507494 0.230208 0.279591 39 1 0 2.829941 -0.592741 1.111098 40 1 0 1.471948 -1.521728 0.486518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508032 0.000000 3 C 2.525812 1.397212 0.000000 4 C 3.808905 2.427324 1.388734 0.000000 5 C 4.323577 2.815590 2.413164 1.393901 0.000000 6 N 5.756686 4.248666 3.727903 2.456942 1.433209 7 C 6.561940 5.092566 4.608167 3.393627 2.489778 8 C 6.887700 5.499536 4.743149 3.562750 3.221521 9 C 6.682649 5.455986 4.784332 3.901078 3.775577 10 C 7.407234 6.316400 5.493025 4.733784 4.922858 11 C 8.233902 7.102981 6.084443 5.200004 5.505207 12 C 8.400078 7.133646 6.047903 4.944035 5.133090 13 C 7.780978 6.398573 5.425033 4.169098 4.066092 14 H 8.183241 6.748477 5.775277 4.429370 4.206454 15 H 9.214961 7.959998 6.793506 5.680038 5.938871 16 H 8.939329 7.904934 6.844880 6.065014 6.495813 17 O 7.505452 6.617713 5.946368 5.463290 5.720594 18 C 8.498249 7.731430 6.977040 6.575333 6.991707 19 H 8.644787 8.021648 7.405845 7.163349 7.572678 20 H 9.460658 8.606286 7.814301 7.270814 7.589871 21 H 8.341177 7.631953 6.748911 6.411382 7.027822 22 O 6.141731 5.018885 4.685024 4.059364 3.758821 23 H 6.348277 5.397423 5.090356 4.658149 4.543760 24 H 6.275647 4.876641 4.661568 3.665827 2.633926 25 H 7.541224 6.055730 5.591379 4.326648 3.346330 26 C 6.622211 5.144135 4.550993 3.273113 2.471390 27 O 7.821358 6.332614 5.694839 4.363821 3.588486 28 C 6.296386 4.946366 4.409888 3.386808 2.860288 29 H 5.668254 4.386768 4.142571 3.363345 2.693668 30 H 6.002376 4.729280 3.967311 3.022432 2.979640 31 H 7.296554 5.986019 5.469290 4.458351 3.918042 32 C 3.813625 2.426559 2.769992 2.400831 1.391740 33 C 2.531403 1.395106 2.392801 2.771056 2.413609 34 H 2.735170 2.147815 3.379581 3.855464 3.390612 35 H 4.681548 3.406750 3.853781 3.382345 2.142886 36 H 4.675499 3.407968 2.150531 1.083126 2.143415 37 H 2.725196 2.150108 1.084944 2.139852 3.390852 38 H 1.090773 2.159452 3.430272 4.585176 4.832796 39 H 1.093072 2.159723 2.813243 4.139793 4.830639 40 H 1.093734 2.159265 2.879815 4.183218 4.822064 6 7 8 9 10 6 N 0.000000 7 C 1.476309 0.000000 8 C 2.503659 1.514066 0.000000 9 C 3.508388 2.526548 1.390762 0.000000 10 C 4.710697 3.821523 2.428324 1.406186 0.000000 11 C 5.100257 4.326286 2.812229 2.421791 1.385130 12 C 4.457500 3.810633 2.423738 2.778069 2.400164 13 C 3.184631 2.533373 1.400980 2.399759 2.773910 14 H 3.097263 2.712550 2.141097 3.375359 3.857017 15 H 5.196858 4.676293 3.404185 3.860962 3.379288 16 H 6.148951 5.407594 3.893552 3.407174 2.149714 17 O 5.741710 4.853435 3.625884 2.330068 1.374938 18 C 7.013597 6.161122 4.822765 3.644162 2.399364 19 H 7.719541 6.862482 5.631034 4.343400 3.274477 20 H 7.420265 6.441012 5.052245 4.008380 2.714044 21 H 7.125159 6.457761 5.066967 4.021450 2.721863 22 O 3.797032 2.856241 2.390594 1.366827 2.393036 23 H 4.712774 3.812139 3.174451 1.898527 2.367420 24 H 2.086824 1.088413 2.146701 2.614624 4.015297 25 H 2.064888 1.088741 2.142480 3.289027 4.479000 26 C 1.374944 2.456963 3.385710 4.608155 5.686799 27 O 2.271805 2.746777 3.554799 4.912766 5.909097 28 C 2.469458 3.836792 4.699778 5.811611 6.831926 29 H 2.712331 4.132696 5.161286 6.132753 7.249723 30 H 2.869556 4.247136 4.806919 5.830347 6.690041 31 H 3.341878 4.564957 5.447885 6.659559 7.655351 32 C 2.449397 3.262961 4.226609 4.568766 5.804240 33 C 3.724717 4.513290 5.257723 5.338848 6.433112 34 H 4.589254 5.284877 6.131794 6.149494 7.275538 35 H 2.661579 3.267636 4.497071 4.925123 6.263856 36 H 2.671269 3.489232 3.308295 3.753463 4.362669 37 H 4.594796 5.429349 5.327544 5.268107 5.731181 38 H 6.240386 6.986530 7.456460 7.224032 8.039990 39 H 6.236687 6.884763 6.993614 6.594855 7.144467 40 H 6.233111 7.201348 7.532391 7.443747 8.128447 11 12 13 14 15 11 C 0.000000 12 C 1.397341 0.000000 13 C 2.413636 1.384109 0.000000 14 H 3.398324 2.147497 1.083159 0.000000 15 H 2.147451 1.082910 2.143771 2.478697 0.000000 16 H 1.081352 2.152331 3.391007 4.289189 2.469723 17 O 2.457278 3.701007 4.143308 5.225602 4.594253 18 C 2.860353 4.255344 5.049644 6.115651 4.917274 19 H 3.922310 5.309431 6.015832 7.093836 6.001355 20 H 2.845773 4.182308 5.102490 6.124682 4.714266 21 H 2.848662 4.191232 5.117233 6.143174 4.723618 22 O 3.660619 4.144763 3.656175 4.526518 5.227637 23 H 3.747231 4.523084 4.298282 5.257619 5.586706 24 H 4.812334 4.564701 3.417898 3.750603 5.519618 25 H 4.802952 4.088983 2.757556 2.619586 4.814843 26 C 5.801766 4.875197 3.583092 3.063704 5.380006 27 O 5.847922 4.749853 3.455813 2.669211 5.111106 28 C 6.919097 6.005729 4.835615 4.297660 6.416336 29 H 7.517537 6.740450 5.543921 5.136700 7.259058 30 H 6.679576 5.798193 4.800309 4.332700 6.139394 31 H 7.627625 6.586083 5.418248 4.702873 6.870154 32 C 6.592319 6.354339 5.269764 5.441225 7.224119 33 C 7.304790 7.242175 6.307500 6.581730 8.124450 34 H 8.232931 8.217073 7.256380 7.529235 9.128105 35 H 7.081519 6.784907 5.593929 5.684397 7.662852 36 H 4.561252 4.193116 3.568031 3.806191 4.813246 37 H 6.206681 6.253774 5.841688 6.234009 6.912896 38 H 8.968952 9.156536 8.462422 8.861164 10.021772 39 H 7.996736 8.328191 7.871311 8.392546 9.148902 40 H 8.831689 8.905504 8.297748 8.611839 9.638111 16 17 18 19 20 16 H 0.000000 17 O 2.749614 0.000000 18 C 2.577159 1.420970 0.000000 19 H 3.658548 2.014869 1.087862 0.000000 20 H 2.375718 2.081415 1.093627 1.781436 0.000000 21 H 2.369565 2.081810 1.093724 1.781293 1.786841 22 O 4.539766 2.631058 4.050689 4.443930 4.566389 23 H 4.453488 2.071101 3.427722 3.645987 4.038492 24 H 5.875305 4.793562 6.183067 6.737765 6.530381 25 H 5.862475 5.578702 6.832052 7.576638 6.963955 26 C 6.810065 6.846283 8.038269 8.830570 8.355302 27 O 6.830294 7.162809 8.298341 9.156710 8.459608 28 C 7.871863 7.935854 9.092156 9.860518 9.505679 29 H 8.496600 8.236462 9.457567 10.138233 9.953322 30 H 7.554149 7.778174 8.836791 9.621185 9.296830 31 H 8.561471 8.823827 9.955787 10.767472 10.296887 32 C 7.585724 6.394890 7.726892 8.159361 8.384584 33 C 8.216522 6.806125 8.064634 8.366025 8.853534 34 H 9.146768 7.543360 8.815358 9.024689 9.617199 35 H 8.117607 6.872512 8.257654 8.679534 8.836552 36 H 5.367547 5.236190 6.220847 6.926518 6.845381 37 H 6.831633 6.103077 6.956614 7.368572 7.839060 38 H 9.710555 8.071486 9.117861 9.188930 10.077135 39 H 8.603901 7.077585 7.949037 8.007897 8.962646 40 H 9.510759 8.306764 9.246200 9.443388 10.205162 21 22 23 24 25 21 H 0.000000 22 O 4.581972 0.000000 23 H 4.048133 0.967347 0.000000 24 H 6.601601 2.390874 3.343725 0.000000 25 H 7.175740 3.702852 4.640574 1.772480 0.000000 26 C 8.075348 5.085727 6.005720 3.244064 2.487921 27 O 8.383812 5.548511 6.478148 3.650360 2.298150 28 C 9.006089 6.210738 7.085070 4.482552 3.982085 29 H 9.410414 6.301246 7.159568 4.537436 4.384820 30 H 8.624122 6.331454 7.131389 4.952108 4.557481 31 H 9.868829 7.126956 8.025924 5.263496 4.480015 32 C 7.863676 4.137686 4.859834 2.956306 4.040875 33 C 8.133812 4.749670 5.271106 4.128101 5.374742 34 H 8.951257 5.390216 5.855678 4.748072 6.077719 35 H 8.507710 4.404992 5.185863 2.798360 3.828584 36 H 5.943039 4.260586 4.831943 4.016437 4.343476 37 H 6.572977 5.285802 5.559387 5.561356 6.418179 38 H 9.060105 6.514048 6.710721 6.558609 7.927503 39 H 7.749998 6.043645 6.089977 6.586840 7.922077 40 H 8.990229 7.034850 7.279473 7.033306 8.144252 26 27 28 29 30 26 C 0.000000 27 O 1.223598 0.000000 28 C 1.517478 2.390440 0.000000 29 H 2.179821 3.185338 1.090409 0.000000 30 H 2.157796 3.026093 1.092275 1.758742 0.000000 31 H 2.117630 2.487471 1.087418 1.785031 1.772864 32 C 3.412987 4.505842 3.610445 3.032200 3.919036 33 C 4.655285 5.806763 4.587644 3.884397 4.688408 34 H 5.484055 6.599314 5.379107 4.551372 5.583188 35 H 3.503852 4.441925 3.834376 3.202188 4.402918 36 H 3.259545 4.182663 3.459315 3.752417 2.891372 37 H 5.326903 6.424071 5.108926 4.944796 4.475583 38 H 7.133925 8.326063 6.826788 6.078606 6.675258 39 H 7.199301 8.363007 7.005310 6.487420 6.634727 40 H 6.921814 8.138281 6.369214 5.733637 5.966537 31 32 33 34 35 31 H 0.000000 32 C 4.593191 0.000000 33 C 5.583957 1.390554 0.000000 34 H 6.303481 2.141563 1.084462 0.000000 35 H 4.671607 1.083789 2.151227 2.467889 0.000000 36 H 4.440656 3.380753 3.854100 4.938479 4.273955 37 H 6.123901 3.854877 3.379683 4.281735 4.938659 38 H 7.797451 4.026669 2.638760 2.387264 4.704649 39 H 8.040548 4.476655 3.284697 3.543676 5.381761 40 H 7.303017 4.427923 3.224051 3.446284 5.311541 36 37 38 39 40 36 H 0.000000 37 H 2.467575 0.000000 38 H 5.540988 3.780139 0.000000 39 H 4.876823 2.720631 1.765649 0.000000 40 H 4.949201 2.849524 1.764472 1.759904 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.620239 3.654921 0.629916 2 6 0 2.982703 2.318993 0.341809 3 6 0 2.143449 1.711405 1.279194 4 6 0 1.555203 0.479056 1.026481 5 6 0 1.803518 -0.185311 -0.173484 6 7 0 1.187809 -1.449463 -0.450813 7 6 0 -0.045014 -1.448203 -1.262991 8 6 0 -1.283601 -1.050663 -0.488226 9 6 0 -1.914515 0.165190 -0.728785 10 6 0 -3.064492 0.527960 -0.005383 11 6 0 -3.582357 -0.321492 0.958377 12 6 0 -2.952124 -1.545250 1.198760 13 6 0 -1.822551 -1.903701 0.483682 14 1 0 -1.337434 -2.855521 0.662376 15 1 0 -3.359739 -2.215857 1.944971 16 1 0 -4.466670 -0.049722 1.518247 17 8 0 -3.574377 1.756661 -0.352894 18 6 0 -4.747868 2.208579 0.308804 19 1 0 -4.979101 3.181956 -0.118410 20 1 0 -5.584478 1.525888 0.135498 21 1 0 -4.577738 2.313435 1.384115 22 8 0 -1.424193 1.018431 -1.677352 23 1 0 -1.991684 1.801758 -1.688000 24 1 0 0.105615 -0.769563 -2.100488 25 1 0 -0.159572 -2.461617 -1.644075 26 6 0 1.656263 -2.642436 0.047020 27 8 0 1.064722 -3.696779 -0.141752 28 6 0 2.949040 -2.602040 0.840642 29 1 0 3.718824 -2.005563 0.350093 30 1 0 2.778331 -2.166197 1.827538 31 1 0 3.292006 -3.626605 0.963597 32 6 0 2.630779 0.413595 -1.118942 33 6 0 3.211927 1.650258 -0.860926 34 1 0 3.855820 2.100621 -1.608343 35 1 0 2.820956 -0.094381 -2.057234 36 1 0 0.895053 0.026569 1.756290 37 1 0 1.941123 2.212852 2.219789 38 1 0 4.170057 4.027955 -0.235145 39 1 0 2.869574 4.402577 0.898838 40 1 0 4.321593 3.585972 1.466338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3903185 0.2303421 0.1660720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.1201970136 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.59D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.99D-07 NBFU= 678 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000031 0.000006 0.000081 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965288178 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0041 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 -0.000007768 0.000015690 0.000020809 2 6 0.000008317 -0.000086136 0.000013798 3 6 0.000043138 0.000083747 -0.000044491 4 6 -0.000061529 -0.000000209 -0.000009161 5 6 0.000056311 -0.000103044 0.000016786 6 7 -0.000089445 -0.000000616 0.000068715 7 6 -0.000007630 -0.000043199 -0.000008837 8 6 0.000035518 -0.000007419 -0.000030146 9 6 0.000028196 0.000052793 -0.000011530 10 6 -0.000029205 -0.000067403 -0.000016989 11 6 -0.000038155 0.000011568 -0.000001306 12 6 0.000017504 0.000000707 -0.000006231 13 6 0.000007472 0.000062184 0.000005296 14 1 -0.000007009 -0.000014650 -0.000012778 15 1 -0.000000995 0.000000057 -0.000005726 16 1 0.000018698 0.000006891 0.000004921 17 8 -0.000011626 0.000050337 0.000001125 18 6 0.000019262 -0.000035967 0.000019421 19 1 -0.000008584 -0.000003424 -0.000009645 20 1 -0.000001726 0.000007378 0.000001558 21 1 -0.000008197 -0.000001842 -0.000000220 22 8 -0.000034900 -0.000057905 0.000029251 23 1 0.000006755 0.000002998 0.000019769 24 1 -0.000001510 0.000028156 -0.000013891 25 1 0.000009977 -0.000009080 -0.000002782 26 6 0.000115933 0.000082985 -0.000171254 27 8 -0.000064890 -0.000009754 0.000194439 28 6 0.000022597 0.000001287 -0.000029054 29 1 0.000004256 0.000016214 0.000012523 30 1 0.000014433 -0.000002255 0.000002673 31 1 -0.000000432 0.000004801 -0.000008935 32 6 0.000013298 -0.000018665 -0.000099833 33 6 -0.000034090 0.000052573 0.000061990 34 1 -0.000010737 -0.000010684 -0.000011719 35 1 0.000003364 0.000009167 0.000019694 36 1 -0.000016809 -0.000017362 -0.000008220 37 1 0.000013025 0.000005967 0.000014446 38 1 0.000004080 0.000001734 -0.000001409 39 1 -0.000002007 -0.000006659 0.000006446 40 1 -0.000004892 -0.000000962 -0.000009503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194439 RMS 0.000040486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202226 RMS 0.000026920 Search for a local minimum. Step number 31 out of a maximum of 206 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 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.96D-07 DEPred=-1.36D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.93D-02 DXMaxT set to 3.00D-01 ITU= 0 -1 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00004 0.00039 0.00257 0.00385 0.00721 Eigenvalues --- 0.00930 0.01502 0.01726 0.01824 0.01933 Eigenvalues --- 0.02042 0.02145 0.02455 0.02640 0.02689 Eigenvalues --- 0.02713 0.02752 0.02804 0.02824 0.02835 Eigenvalues --- 0.02841 0.02845 0.02851 0.02859 0.02892 Eigenvalues --- 0.02905 0.03061 0.04113 0.04415 0.06489 Eigenvalues --- 0.06874 0.07003 0.07054 0.07129 0.07274 Eigenvalues --- 0.10043 0.10131 0.10682 0.13526 0.15377 Eigenvalues --- 0.15599 0.15751 0.15861 0.15976 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16020 Eigenvalues --- 0.16021 0.16048 0.16072 0.16163 0.16704 Eigenvalues --- 0.16838 0.22038 0.22220 0.22583 0.23103 Eigenvalues --- 0.23237 0.23982 0.24380 0.24786 0.24958 Eigenvalues --- 0.25027 0.25523 0.25910 0.26213 0.27350 Eigenvalues --- 0.29234 0.30288 0.31113 0.31357 0.31920 Eigenvalues --- 0.31990 0.32043 0.32069 0.32161 0.32178 Eigenvalues --- 0.32204 0.32220 0.32258 0.32337 0.32572 Eigenvalues --- 0.32854 0.33269 0.33325 0.33353 0.33481 Eigenvalues --- 0.33663 0.33889 0.34878 0.39846 0.42932 Eigenvalues --- 0.43453 0.43760 0.47532 0.49750 0.50268 Eigenvalues --- 0.50655 0.50743 0.50991 0.51645 0.52494 Eigenvalues --- 0.53522 0.56051 0.56349 0.56438 0.56729 Eigenvalues --- 0.57068 0.57216 0.75589 1.65562 Eigenvalue 1 is 4.37D-05 Eigenvector: D6 D4 D2 D5 D3 1 -0.41920 -0.41862 -0.40783 -0.39471 -0.39413 D1 D66 D65 D76 D77 1 -0.38334 0.05005 0.04366 -0.03975 -0.03940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.08107686D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 3.00000 -1.66572 -0.33428 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00960757 RMS(Int)= 0.00017805 Iteration 2 RMS(Cart)= 0.00018432 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84977 -0.00002 0.00001 -0.00000 0.00001 2.84978 R2 2.06126 0.00000 0.00003 0.00001 0.00004 2.06130 R3 2.06561 -0.00000 -0.00027 -0.00003 -0.00030 2.06531 R4 2.06686 0.00001 0.00022 0.00004 0.00026 2.06712 R5 2.64035 -0.00005 0.00012 -0.00003 0.00009 2.64044 R6 2.63637 0.00003 -0.00009 0.00003 -0.00006 2.63631 R7 2.62433 0.00002 -0.00007 0.00002 -0.00005 2.62428 R8 2.05025 0.00000 -0.00001 -0.00000 -0.00001 2.05023 R9 2.63409 -0.00004 0.00014 -0.00002 0.00011 2.63420 R10 2.04681 0.00000 -0.00002 0.00001 -0.00001 2.04681 R11 2.70837 0.00004 -0.00015 0.00002 -0.00013 2.70824 R12 2.63001 0.00003 -0.00009 0.00002 -0.00007 2.62994 R13 2.78982 -0.00004 0.00019 -0.00009 0.00010 2.78992 R14 2.59827 -0.00012 0.00031 -0.00005 0.00026 2.59853 R15 2.86117 -0.00002 -0.00001 -0.00001 -0.00002 2.86115 R16 2.05680 0.00003 -0.00007 0.00003 -0.00004 2.05677 R17 2.05742 -0.00001 -0.00001 -0.00000 -0.00002 2.05741 R18 2.62816 -0.00004 0.00002 -0.00001 0.00001 2.62817 R19 2.64747 -0.00003 0.00009 -0.00003 0.00006 2.64753 R20 2.65731 -0.00002 0.00009 -0.00003 0.00006 2.65737 R21 2.58293 -0.00008 0.00013 -0.00003 0.00009 2.58302 R22 2.61752 -0.00003 0.00001 0.00002 0.00003 2.61754 R23 2.59826 -0.00000 -0.00007 0.00001 -0.00006 2.59820 R24 2.64059 -0.00004 0.00010 -0.00003 0.00007 2.64066 R25 2.04346 0.00002 -0.00003 0.00001 -0.00002 2.04344 R26 2.61559 -0.00001 -0.00002 0.00002 -0.00000 2.61558 R27 2.04640 -0.00000 0.00001 -0.00000 0.00001 2.04642 R28 2.04687 0.00001 -0.00003 0.00002 -0.00001 2.04686 R29 2.68524 0.00001 -0.00007 0.00002 -0.00005 2.68519 R30 2.05576 -0.00000 0.00001 -0.00000 0.00001 2.05577 R31 2.06665 0.00000 -0.00001 0.00000 -0.00001 2.06665 R32 2.06684 -0.00000 0.00002 -0.00000 0.00002 2.06686 R33 1.82802 0.00001 -0.00003 0.00001 -0.00002 1.82800 R34 2.31227 0.00020 -0.00026 0.00004 -0.00021 2.31205 R35 2.86762 -0.00001 0.00000 -0.00002 -0.00001 2.86760 R36 2.06057 -0.00001 0.00001 -0.00001 0.00000 2.06057 R37 2.06410 0.00001 -0.00002 0.00002 -0.00000 2.06410 R38 2.05492 -0.00000 0.00002 0.00000 0.00002 2.05495 R39 2.62777 -0.00006 0.00014 -0.00004 0.00011 2.62787 R40 2.04806 0.00001 -0.00003 0.00001 -0.00002 2.04804 R41 2.04934 0.00000 0.00000 0.00000 0.00001 2.04934 A1 1.94394 0.00000 0.00001 0.00001 0.00003 1.94396 A2 1.94186 -0.00001 0.00042 0.00003 0.00045 1.94231 A3 1.94051 0.00001 -0.00047 -0.00003 -0.00050 1.94001 A4 1.88321 0.00000 0.00051 0.00007 0.00058 1.88379 A5 1.88055 -0.00000 -0.00054 -0.00009 -0.00062 1.87993 A6 1.87062 0.00000 0.00006 0.00001 0.00007 1.87069 A7 2.10714 0.00000 0.00003 0.00004 0.00007 2.10720 A8 2.11751 -0.00001 -0.00003 -0.00005 -0.00008 2.11743 A9 2.05854 0.00000 -0.00000 0.00001 0.00000 2.05854 A10 2.11558 0.00001 -0.00004 0.00001 -0.00004 2.11555 A11 2.08595 0.00001 -0.00008 -0.00001 -0.00009 2.08586 A12 2.08164 -0.00001 0.00012 -0.00000 0.00012 2.08176 A13 2.09919 -0.00001 0.00005 -0.00002 0.00003 2.09922 A14 2.10165 0.00000 0.00003 0.00003 0.00005 2.10170 A15 2.08233 0.00000 -0.00008 -0.00001 -0.00009 2.08224 A16 2.10651 0.00005 -0.00017 0.00000 -0.00017 2.10634 A17 2.07785 -0.00001 -0.00002 0.00001 -0.00001 2.07784 A18 2.09841 -0.00004 0.00019 -0.00002 0.00017 2.09858 A19 2.05381 0.00003 0.00016 -0.00005 0.00011 2.05392 A20 2.15181 -0.00006 0.00004 0.00000 0.00004 2.15186 A21 2.07653 0.00003 -0.00021 0.00005 -0.00016 2.07637 A22 1.98433 0.00000 -0.00014 -0.00001 -0.00015 1.98418 A23 1.88418 0.00000 -0.00006 0.00007 0.00001 1.88419 A24 1.85421 -0.00001 0.00007 -0.00005 0.00002 1.85423 A25 1.92117 0.00001 -0.00011 0.00005 -0.00006 1.92111 A26 1.91499 -0.00001 0.00019 -0.00005 0.00014 1.91512 A27 1.90245 0.00000 0.00006 -0.00002 0.00004 1.90249 A28 2.10847 0.00006 -0.00024 0.00009 -0.00015 2.10832 A29 2.10577 -0.00006 0.00025 -0.00010 0.00015 2.10592 A30 2.06893 0.00000 -0.00001 0.00001 0.00000 2.06894 A31 2.10313 -0.00002 0.00009 -0.00003 0.00006 2.10319 A32 2.09791 -0.00001 -0.00004 0.00000 -0.00004 2.09788 A33 2.08213 0.00002 -0.00005 0.00003 -0.00002 2.08211 A34 2.10074 0.00002 -0.00011 0.00003 -0.00008 2.10066 A35 1.98646 0.00001 0.00003 -0.00001 0.00002 1.98648 A36 2.19598 -0.00003 0.00007 -0.00001 0.00006 2.19604 A37 2.08077 -0.00000 0.00003 0.00000 0.00003 2.08080 A38 2.10815 -0.00001 0.00011 -0.00004 0.00007 2.10822 A39 2.09425 0.00002 -0.00014 0.00004 -0.00010 2.09415 A40 2.10135 -0.00001 0.00007 -0.00003 0.00004 2.10138 A41 2.08416 0.00001 -0.00009 0.00005 -0.00005 2.08411 A42 2.09765 0.00001 0.00003 -0.00001 0.00001 2.09766 A43 2.11142 0.00001 -0.00007 0.00003 -0.00005 2.11137 A44 2.06827 -0.00001 0.00002 0.00003 0.00004 2.06832 A45 2.10349 -0.00000 0.00006 -0.00005 0.00000 2.10349 A46 2.06323 -0.00006 0.00012 -0.00001 0.00011 2.06334 A47 1.85171 -0.00001 0.00009 -0.00002 0.00007 1.85178 A48 1.93845 -0.00000 -0.00002 0.00001 -0.00001 1.93844 A49 1.93891 -0.00001 0.00008 -0.00001 0.00006 1.93897 A50 1.91104 0.00001 0.00001 0.00001 0.00002 1.91106 A51 1.91068 0.00001 -0.00009 0.00001 -0.00008 1.91060 A52 1.91202 0.00001 -0.00007 0.00001 -0.00005 1.91197 A53 1.87831 -0.00002 0.00005 0.00002 0.00007 1.87838 A54 2.12593 0.00007 -0.00019 0.00010 -0.00009 2.12585 A55 2.04488 -0.00013 0.00035 -0.00013 0.00022 2.04510 A56 2.11236 0.00006 -0.00016 0.00003 -0.00014 2.11223 A57 1.96136 -0.00003 0.00025 0.00001 0.00026 1.96162 A58 1.92838 -0.00001 0.00003 -0.00009 -0.00006 1.92831 A59 1.87837 0.00001 -0.00015 0.00005 -0.00010 1.87827 A60 1.87395 0.00001 0.00001 0.00002 0.00003 1.87398 A61 1.92156 0.00000 -0.00001 -0.00001 -0.00002 1.92154 A62 1.89979 0.00001 -0.00014 0.00002 -0.00012 1.89967 A63 2.10026 0.00001 -0.00004 0.00000 -0.00003 2.10023 A64 2.08374 -0.00002 0.00016 -0.00004 0.00012 2.08386 A65 2.09918 0.00001 -0.00012 0.00003 -0.00009 2.09909 A66 2.11483 -0.00001 0.00004 -0.00001 0.00003 2.11486 A67 2.08594 0.00000 0.00007 -0.00001 0.00006 2.08600 A68 2.08241 0.00001 -0.00012 0.00003 -0.00009 2.08232 D1 -3.05278 0.00001 0.03308 0.00439 0.03747 -3.01531 D2 0.09155 0.00000 0.03506 0.00473 0.03979 0.13134 D3 -0.95087 0.00001 0.03403 0.00450 0.03853 -0.91234 D4 2.19347 0.00000 0.03601 0.00485 0.04085 2.23432 D5 1.13279 0.00001 0.03408 0.00451 0.03859 1.17137 D6 -2.00606 0.00000 0.03605 0.00485 0.04091 -1.96516 D7 -3.13723 0.00001 0.00264 0.00024 0.00288 -3.13435 D8 0.01139 0.00000 0.00265 0.00035 0.00300 0.01439 D9 0.00171 0.00002 0.00073 -0.00009 0.00064 0.00234 D10 -3.13286 0.00001 0.00074 0.00002 0.00076 -3.13210 D11 3.13265 0.00001 -0.00273 -0.00030 -0.00302 3.12963 D12 -0.00712 0.00001 -0.00320 -0.00032 -0.00352 -0.01064 D13 -0.00627 0.00000 -0.00081 0.00004 -0.00077 -0.00703 D14 3.13714 0.00000 -0.00128 0.00002 -0.00126 3.13588 D15 0.01003 -0.00003 -0.00008 0.00008 -0.00000 0.01003 D16 -3.12578 -0.00002 0.00068 -0.00009 0.00059 -3.12519 D17 -3.13857 -0.00002 -0.00009 -0.00003 -0.00012 -3.13869 D18 0.00881 -0.00001 0.00067 -0.00020 0.00047 0.00928 D19 -3.12766 0.00003 -0.00053 0.00016 -0.00038 -3.12803 D20 -0.01707 0.00003 -0.00051 -0.00001 -0.00052 -0.01758 D21 0.00821 0.00001 -0.00128 0.00032 -0.00096 0.00725 D22 3.11880 0.00001 -0.00126 0.00016 -0.00110 3.11770 D23 1.68575 -0.00001 0.00082 -0.00101 -0.00018 1.68557 D24 -1.40640 -0.00001 0.00110 -0.00123 -0.00014 -1.40654 D25 -1.42447 -0.00000 0.00080 -0.00084 -0.00004 -1.42451 D26 1.76656 -0.00000 0.00107 -0.00106 0.00001 1.76656 D27 0.01257 -0.00001 0.00043 -0.00004 0.00039 0.01296 D28 -3.13279 -0.00000 0.00048 0.00009 0.00057 -3.13222 D29 3.12331 -0.00001 0.00045 -0.00021 0.00024 3.12355 D30 -0.02205 -0.00000 0.00050 -0.00008 0.00042 -0.02163 D31 -1.36488 -0.00002 0.00036 0.00058 0.00094 -1.36395 D32 0.77189 0.00000 0.00008 0.00069 0.00077 0.77266 D33 2.81044 0.00000 0.00016 0.00068 0.00084 2.81128 D34 1.72947 -0.00002 0.00011 0.00079 0.00090 1.73037 D35 -2.41694 -0.00000 -0.00018 0.00090 0.00073 -2.41621 D36 -0.37839 -0.00000 -0.00009 0.00089 0.00080 -0.37759 D37 3.06484 -0.00003 0.00049 0.00017 0.00067 3.06551 D38 -0.08159 -0.00001 0.00019 0.00039 0.00058 -0.08101 D39 -0.02671 -0.00002 0.00076 -0.00005 0.00071 -0.02600 D40 3.11005 -0.00001 0.00046 0.00016 0.00062 3.11067 D41 1.91977 0.00002 -0.00267 0.00015 -0.00252 1.91725 D42 -1.22664 0.00001 -0.00266 0.00025 -0.00241 -1.22905 D43 -0.19648 0.00000 -0.00241 0.00003 -0.00239 -0.19886 D44 2.94030 -0.00001 -0.00240 0.00012 -0.00228 2.93802 D45 -2.29002 0.00000 -0.00254 0.00005 -0.00249 -2.29251 D46 0.84675 -0.00001 -0.00253 0.00015 -0.00238 0.84437 D47 -3.14154 -0.00000 0.00026 -0.00004 0.00022 -3.14132 D48 0.00491 -0.00000 0.00042 -0.00008 0.00033 0.00525 D49 0.00477 0.00001 0.00024 -0.00013 0.00011 0.00489 D50 -3.13196 0.00001 0.00040 -0.00018 0.00023 -3.13173 D51 3.13809 0.00000 -0.00035 0.00008 -0.00027 3.13782 D52 -0.00761 0.00001 -0.00040 0.00006 -0.00034 -0.00795 D53 -0.00821 -0.00001 -0.00034 0.00017 -0.00017 -0.00838 D54 3.12927 0.00001 -0.00039 0.00016 -0.00023 3.12904 D55 0.00178 -0.00001 0.00012 -0.00001 0.00011 0.00189 D56 3.14095 -0.00000 -0.00063 0.00015 -0.00047 3.14047 D57 3.13856 -0.00001 -0.00004 0.00004 0.00000 3.13856 D58 -0.00546 -0.00000 -0.00079 0.00020 -0.00058 -0.00604 D59 -3.13427 -0.00001 0.00139 -0.00026 0.00113 -3.13314 D60 0.01212 -0.00001 0.00155 -0.00031 0.00124 0.01336 D61 -0.00500 0.00000 -0.00039 0.00010 -0.00028 -0.00528 D62 -3.14089 0.00000 -0.00044 0.00009 -0.00035 -3.14124 D63 3.13933 -0.00000 0.00045 -0.00008 0.00038 3.13971 D64 0.00344 -0.00000 0.00040 -0.00009 0.00031 0.00375 D65 3.12754 0.00001 -0.00431 0.00043 -0.00389 3.12365 D66 -0.01664 0.00001 -0.00511 0.00060 -0.00451 -0.02115 D67 0.00161 -0.00000 0.00029 -0.00006 0.00023 0.00184 D68 -3.13160 -0.00000 0.00032 -0.00009 0.00023 -3.13137 D69 3.13754 -0.00000 0.00035 -0.00005 0.00030 3.13784 D70 0.00434 -0.00000 0.00038 -0.00008 0.00030 0.00464 D71 0.00509 0.00000 0.00008 -0.00008 -0.00000 0.00508 D72 -3.13232 -0.00001 0.00012 -0.00006 0.00006 -3.13225 D73 3.13823 0.00000 0.00004 -0.00005 -0.00001 3.13822 D74 0.00082 -0.00001 0.00009 -0.00003 0.00006 0.00088 D75 -3.13242 -0.00001 0.00401 -0.00053 0.00349 -3.12893 D76 -1.05716 -0.00001 0.00407 -0.00052 0.00354 -1.05361 D77 1.07568 -0.00001 0.00403 -0.00051 0.00351 1.07919 D78 -0.80406 -0.00001 0.00135 -0.00031 0.00104 -0.80302 D79 1.28857 -0.00001 0.00155 -0.00034 0.00121 1.28978 D80 -2.92250 -0.00000 0.00131 -0.00033 0.00097 -2.92153 D81 2.33273 0.00001 0.00106 -0.00009 0.00096 2.33369 D82 -1.85782 0.00000 0.00125 -0.00012 0.00113 -1.85669 D83 0.21429 0.00001 0.00101 -0.00012 0.00089 0.21518 D84 -0.00089 -0.00001 0.00024 0.00003 0.00026 -0.00063 D85 3.13889 -0.00001 0.00071 0.00005 0.00076 3.13965 D86 -3.13868 -0.00001 0.00018 -0.00010 0.00008 -3.13860 D87 0.00110 -0.00001 0.00065 -0.00008 0.00057 0.00167 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.078187 0.001800 NO RMS Displacement 0.009609 0.001200 NO Predicted change in Energy=-3.651209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745683 -0.580404 0.970349 2 6 0 1.027378 -0.410914 2.285449 3 6 0 1.273146 -1.281107 3.350670 4 6 0 0.611083 -1.139385 4.563145 5 6 0 -0.328038 -0.123960 4.736605 6 7 0 -1.004308 0.040560 5.989394 7 6 0 -0.463202 1.036652 6.935256 8 6 0 0.757266 0.556672 7.691854 9 6 0 2.013093 1.095154 7.432676 10 6 0 3.142554 0.644516 8.138857 11 6 0 3.018154 -0.344163 9.100970 12 6 0 1.756539 -0.883521 9.365704 13 6 0 0.644469 -0.436790 8.673255 14 1 0 -0.335674 -0.847366 8.882938 15 1 0 1.654258 -1.649854 10.123978 16 1 0 3.881903 -0.695680 9.648392 17 8 0 4.311754 1.268319 7.772503 18 6 0 5.508808 0.899698 8.443516 19 1 0 6.296911 1.514488 8.014118 20 1 0 5.434979 1.097930 9.516486 21 1 0 5.741497 -0.156676 8.281693 22 8 0 2.160195 2.074334 6.490382 23 1 0 3.098349 2.307339 6.454135 24 1 0 -0.223943 1.937560 6.373364 25 1 0 -1.266255 1.258692 7.636071 26 6 0 -2.086655 -0.718289 6.368245 27 8 0 -2.594946 -0.608751 7.475746 28 6 0 -2.635240 -1.700235 5.349643 29 1 0 -2.743221 -1.255283 4.360022 30 1 0 -1.968658 -2.559746 5.249777 31 1 0 -3.600949 -2.044920 5.711727 32 6 0 -0.574812 0.754989 3.686178 33 6 0 0.096167 0.610094 2.476803 34 1 0 -0.110309 1.303308 1.668787 35 1 0 -1.297439 1.551873 3.817933 36 1 0 0.822606 -1.811959 5.385373 37 1 0 1.998975 -2.078800 3.232576 38 1 0 1.537125 0.249185 0.293509 39 1 0 2.827864 -0.634116 1.113387 40 1 0 1.439711 -1.503503 0.469526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508038 0.000000 3 C 2.525907 1.397259 0.000000 4 C 3.808932 2.427317 1.388707 0.000000 5 C 4.323580 2.815610 2.413212 1.393960 0.000000 6 N 5.756637 4.248622 3.727797 2.456817 1.433140 7 C 6.563091 5.092934 4.608272 3.393544 2.489851 8 C 6.888290 5.498945 4.742304 3.561854 3.220969 9 C 6.681367 5.452872 4.780890 3.897820 3.773053 10 C 7.405348 6.312707 5.489030 4.730366 4.920455 11 C 8.232982 7.100631 6.081848 5.197906 5.503924 12 C 8.400832 7.133375 6.047510 4.943896 5.133318 13 C 7.782549 6.399325 5.425682 4.169864 4.067045 14 H 8.186110 6.750945 5.777753 4.431957 4.208973 15 H 9.216345 7.960558 6.794036 5.680815 5.939835 16 H 8.937850 7.902046 6.841758 6.062580 6.494315 17 O 7.501453 6.611710 5.940145 5.458203 5.716886 18 C 8.497061 7.728047 6.973796 6.572888 6.989839 19 H 8.643896 8.018278 7.402791 7.161068 7.570770 20 H 9.458550 8.601828 7.810119 7.267127 7.586346 21 H 8.342771 7.631677 6.748741 6.412056 7.029081 22 O 6.139236 5.014099 4.680132 4.054872 3.754935 23 H 6.343554 5.390339 5.083287 4.652123 4.538861 24 H 6.277909 4.877722 4.662378 3.666299 2.634327 25 H 7.542274 6.056194 5.591404 4.326436 3.346473 26 C 6.621413 5.144016 4.550910 3.273148 2.471479 27 O 7.820618 6.332421 5.694774 4.363879 3.588424 28 C 6.294818 4.946353 4.409880 3.386997 2.860707 29 H 5.665298 4.385684 4.141335 3.362447 2.693476 30 H 6.002302 4.730851 3.968730 3.023897 2.981280 31 H 7.294652 5.985881 5.469442 4.458750 3.918277 32 C 3.813620 2.426599 2.770054 2.400848 1.391706 33 C 2.531322 1.395073 2.392815 2.771036 2.413605 34 H 2.735122 2.147827 3.379627 3.855446 3.390576 35 H 4.681446 3.406731 3.853832 3.382406 2.142922 36 H 4.675600 3.407988 2.150536 1.083123 2.143413 37 H 2.725256 2.150091 1.084937 2.139897 3.390943 38 H 1.090792 2.159491 3.428953 4.584264 4.833133 39 H 1.092914 2.159931 2.800212 4.131616 4.831945 40 H 1.093872 2.159016 2.894511 4.192484 4.820378 6 7 8 9 10 6 N 0.000000 7 C 1.476363 0.000000 8 C 2.503574 1.514056 0.000000 9 C 3.507126 2.526438 1.390769 0.000000 10 C 4.709715 3.821505 2.428400 1.406217 0.000000 11 C 5.100012 4.326293 2.812246 2.421773 1.385144 12 C 4.458213 3.810695 2.423731 2.778052 2.400227 13 C 3.185819 2.533498 1.401013 2.399796 2.774028 14 H 3.099691 2.712795 2.141150 3.375404 3.857128 15 H 5.198101 4.676420 3.404200 3.860950 3.379329 16 H 6.148607 5.407590 3.893557 3.407189 2.149758 17 O 5.739981 4.853335 3.625925 2.330088 1.374908 18 C 7.012953 6.161048 4.822843 3.644177 2.399395 19 H 7.718793 6.862317 5.631068 4.343387 3.274504 20 H 7.417737 6.438559 5.050073 4.006442 2.712685 21 H 7.127372 6.460281 5.069451 4.023544 2.723384 22 O 3.794905 2.856030 2.390616 1.366877 2.393090 23 H 4.710209 3.811925 3.174501 1.898609 2.367535 24 H 2.086866 1.088394 2.146634 2.614597 4.015249 25 H 2.064946 1.088732 2.142564 3.289717 4.479688 26 C 1.375083 2.457014 3.386052 4.607550 5.686556 27 O 2.271778 2.746600 3.555592 4.913163 5.910101 28 C 2.469735 3.836987 4.699860 5.810355 6.830848 29 H 2.712542 4.133193 5.161172 6.130928 7.247839 30 H 2.870296 4.247507 4.806918 5.829038 6.688689 31 H 3.341986 4.564927 5.448231 6.658768 7.654989 32 C 2.449424 3.263172 4.226015 4.566093 5.801496 33 C 3.724743 4.513607 5.257059 5.335781 6.429659 34 H 4.589272 5.285010 6.130864 6.146102 7.271652 35 H 2.661811 3.267890 4.496610 4.922863 6.261566 36 H 2.671008 3.488556 3.306741 3.749668 4.358681 37 H 4.594719 5.429383 5.326605 5.264506 5.726763 38 H 6.240635 6.980990 7.445686 7.204853 8.017679 39 H 6.238284 6.893239 6.998685 6.602093 7.147808 40 H 6.231077 7.202717 7.541358 7.454344 8.144464 11 12 13 14 15 11 C 0.000000 12 C 1.397378 0.000000 13 C 2.413690 1.384107 0.000000 14 H 3.398369 2.147492 1.083153 0.000000 15 H 2.147461 1.082916 2.143781 2.478708 0.000000 16 H 1.081341 2.152294 3.391002 4.289159 2.469622 17 O 2.457299 3.701057 4.143395 5.225684 4.594284 18 C 2.860558 4.255564 5.049829 6.115823 4.917491 19 H 3.922508 5.309633 6.015982 7.093968 6.001565 20 H 2.844877 4.180886 5.100528 6.122580 4.713089 21 H 2.850081 4.193242 5.119715 6.145776 4.725370 22 O 3.660655 4.144795 3.656242 4.526590 5.227674 23 H 3.747350 4.523193 4.298403 5.257734 5.586817 24 H 4.812202 4.564526 3.417773 3.750501 5.519446 25 H 4.803253 4.088764 2.757042 2.618424 4.814429 26 C 5.802312 4.876699 3.584878 3.066966 5.382172 27 O 5.849637 4.752143 3.457949 2.672347 5.113978 28 C 6.918978 6.006954 4.837271 4.301113 6.418459 29 H 7.516660 6.741135 5.545301 5.139986 7.260627 30 H 6.678982 5.798938 4.801623 4.335752 6.140950 31 H 7.628372 6.588100 5.420360 4.706669 6.873226 32 C 6.590714 6.354284 5.270476 5.443441 7.224769 33 C 7.302616 7.241870 6.308140 6.584015 8.124918 34 H 8.230357 8.216439 7.256735 7.531280 9.128259 35 H 7.080238 6.784960 5.594635 5.686442 7.663536 36 H 4.558565 4.192525 3.568332 3.808545 4.813762 37 H 6.203688 6.253218 5.842250 6.236474 6.913339 38 H 8.950804 9.145266 8.455031 8.859351 10.012902 39 H 7.995109 8.325304 7.871326 8.391626 9.143294 40 H 8.850841 8.923382 8.310925 8.623690 9.657945 16 17 18 19 20 16 H 0.000000 17 O 2.749731 0.000000 18 C 2.577552 1.420943 0.000000 19 H 3.658955 2.014901 1.087867 0.000000 20 H 2.376232 2.081380 1.093622 1.781447 0.000000 21 H 2.369912 2.081838 1.093735 1.781254 1.786813 22 O 4.539855 2.631103 4.050644 4.443829 4.564525 23 H 4.453690 2.071234 3.427740 3.645951 4.037388 24 H 5.875179 4.793539 6.182808 6.737403 6.527449 25 H 5.862810 5.579686 6.832447 7.576928 6.961921 26 C 6.810548 6.845304 8.038388 8.830535 8.353744 27 O 6.832095 7.163376 8.299568 9.157680 8.459141 28 C 7.871565 7.933681 9.091602 9.859878 9.503723 29 H 8.495427 8.233242 9.455943 10.136470 9.950361 30 H 7.553253 7.775719 8.836302 9.620842 9.295011 31 H 8.562176 8.822427 9.955959 10.767451 10.295712 32 C 7.583847 6.390625 7.724224 8.156499 8.380196 33 C 8.213923 6.800653 8.061155 8.362357 8.848618 34 H 9.143730 7.537322 8.811035 9.019994 9.611388 35 H 8.116116 6.868921 8.255081 8.676608 8.832045 36 H 5.364579 5.230741 6.218184 6.924129 6.841603 37 H 6.827968 6.096154 6.953006 7.365265 7.834875 38 H 9.690439 8.041925 9.089558 9.157749 10.048728 39 H 8.600064 7.082727 7.954297 8.016912 8.967112 40 H 9.532495 8.322566 9.269167 9.466865 10.226295 21 22 23 24 25 21 H 0.000000 22 O 4.583877 0.000000 23 H 4.049391 0.967336 0.000000 24 H 6.604091 2.390923 3.343783 0.000000 25 H 7.178349 3.703841 4.641811 1.772486 0.000000 26 C 8.078159 5.084230 6.003838 3.243956 2.487748 27 O 8.387503 5.548085 6.477722 3.649740 2.297491 28 C 9.008287 6.208451 7.081992 4.482846 3.982100 29 H 9.411529 6.298275 7.155525 4.538122 4.385658 30 H 8.626341 6.329394 7.128363 4.953003 4.557218 31 H 9.871752 7.124979 8.023336 5.263276 4.479703 32 C 7.864201 4.133339 4.854224 2.956780 4.041467 33 C 8.133538 4.744789 5.264305 4.128901 5.375399 34 H 8.950179 5.384927 5.848343 4.748498 6.078378 35 H 8.508285 4.401157 5.181047 2.798459 3.829504 36 H 5.943410 4.255991 4.825958 4.016251 4.342565 37 H 6.572262 5.280892 5.552053 5.562109 6.418049 38 H 9.036181 6.490040 6.680325 6.551077 7.924094 39 H 7.752536 6.057521 6.103189 6.602606 7.930318 40 H 9.019383 7.040648 7.286230 7.033062 8.143178 26 27 28 29 30 26 C 0.000000 27 O 1.223486 0.000000 28 C 1.517470 2.390246 0.000000 29 H 2.180001 3.185550 1.090409 0.000000 30 H 2.157744 3.025485 1.092274 1.758759 0.000000 31 H 2.117558 2.487245 1.087431 1.785030 1.772799 32 C 3.413165 4.505724 3.611178 3.032698 3.921112 33 C 4.655387 5.806643 4.588182 3.884362 4.690498 34 H 5.484314 6.599255 5.380079 4.552072 5.585708 35 H 3.504367 4.442006 3.835630 3.203790 4.405238 36 H 3.259746 4.182945 3.459835 3.751846 2.892875 37 H 5.326892 6.424146 5.108937 4.943454 4.476887 38 H 7.139342 8.330342 6.839106 6.092726 6.689186 39 H 7.195354 8.359853 6.994855 6.477922 6.620000 40 H 6.917131 8.134259 6.360777 5.717910 5.965185 31 32 33 34 35 31 H 0.000000 32 C 4.593457 0.000000 33 C 5.584129 1.390610 0.000000 34 H 6.304012 2.141561 1.084467 0.000000 35 H 4.672208 1.083777 2.151213 2.467771 0.000000 36 H 4.441690 3.380719 3.854067 4.938444 4.273970 37 H 6.124254 3.854931 3.379648 4.281725 4.938702 38 H 7.811518 4.028191 2.640718 2.390942 4.706731 39 H 8.028994 4.486321 3.296837 3.562996 5.395484 40 H 7.292603 4.416554 3.209606 3.423300 5.295201 36 37 38 39 40 36 H 0.000000 37 H 2.467708 0.000000 38 H 5.539489 3.777689 0.000000 39 H 4.863974 2.695391 1.765907 0.000000 40 H 4.964022 2.877184 1.764196 1.759932 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619982 3.654455 0.630738 2 6 0 2.980220 2.319873 0.341300 3 6 0 2.140906 1.712069 1.278562 4 6 0 1.553394 0.479391 1.025890 5 6 0 1.802478 -0.185155 -0.173885 6 7 0 1.187778 -1.449826 -0.450726 7 6 0 -0.045150 -1.449986 -1.262843 8 6 0 -1.283694 -1.051957 -0.488279 9 6 0 -1.913198 0.164765 -0.728177 10 6 0 -3.063035 0.528368 -0.004910 11 6 0 -3.582046 -0.321166 0.958180 12 6 0 -2.953347 -1.545912 1.197763 13 6 0 -1.823977 -1.905175 0.482777 14 1 0 -1.340123 -2.857752 0.660824 15 1 0 -3.362048 -2.216613 1.943304 16 1 0 -4.466035 -0.048766 1.518234 17 8 0 -3.571070 1.758111 -0.351326 18 6 0 -4.746954 2.208948 0.306794 19 1 0 -4.978146 3.181883 -0.121462 20 1 0 -5.582248 1.525180 0.131425 21 1 0 -4.580088 2.314509 1.382559 22 8 0 -1.421658 1.018078 -1.676121 23 1 0 -1.987599 1.802525 -1.685738 24 1 0 0.105091 -0.772169 -2.101052 25 1 0 -0.159328 -2.463854 -1.642806 26 6 0 1.657177 -2.642401 0.047555 27 8 0 1.066763 -3.697200 -0.141466 28 6 0 2.949501 -2.600992 0.841846 29 1 0 3.718925 -2.003137 0.352409 30 1 0 2.777634 -2.166375 1.829080 31 1 0 3.293632 -3.625265 0.964094 32 6 0 2.629258 0.414219 -1.119417 33 6 0 3.209580 1.651352 -0.861488 34 1 0 3.852553 2.102366 -1.609312 35 1 0 2.819670 -0.093523 -2.057774 36 1 0 0.892770 0.026927 1.755278 37 1 0 1.937966 2.213754 2.218889 38 1 0 4.137927 4.045644 -0.245921 39 1 0 2.875505 4.392795 0.939071 40 1 0 4.350654 3.574559 1.440856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902520 0.2304894 0.1661206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.2215450283 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.59D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.98D-07 NBFU= 678 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 0.000026 -0.000037 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -939.965288635 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 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 -0.000018562 0.000024537 0.000026498 2 6 0.000052381 -0.000164886 0.000047830 3 6 0.000045558 0.000118458 -0.000114680 4 6 -0.000103115 0.000046750 0.000022394 5 6 0.000106986 -0.000210523 0.000023173 6 7 -0.000162387 -0.000007532 0.000123917 7 6 -0.000011325 -0.000067106 -0.000022391 8 6 0.000041942 0.000000470 -0.000016356 9 6 0.000061156 0.000081885 -0.000021080 10 6 -0.000055425 -0.000115426 -0.000047284 11 6 -0.000066612 0.000015447 0.000002791 12 6 0.000035992 0.000007646 -0.000002139 13 6 0.000015898 0.000095509 -0.000014988 14 1 -0.000012035 -0.000024312 -0.000021315 15 1 -0.000001297 0.000000247 -0.000011122 16 1 0.000032118 0.000012946 0.000008033 17 8 -0.000021135 0.000095867 0.000013592 18 6 0.000034240 -0.000064326 0.000029156 19 1 -0.000014734 -0.000006325 -0.000016812 20 1 -0.000002347 0.000013694 0.000001631 21 1 -0.000014589 -0.000001826 0.000001060 22 8 -0.000052660 -0.000101831 0.000041139 23 1 0.000012930 0.000008884 0.000035924 24 1 -0.000002817 0.000042218 -0.000023316 25 1 0.000015284 -0.000014209 -0.000005764 26 6 0.000202935 0.000138247 -0.000295061 27 8 -0.000110884 -0.000013908 0.000335521 28 6 0.000025280 -0.000003581 -0.000047825 29 1 0.000012741 0.000024343 0.000019548 30 1 0.000024266 -0.000001820 0.000001180 31 1 0.000004239 0.000008042 -0.000012128 32 6 0.000032047 -0.000018773 -0.000189095 33 6 -0.000073625 0.000105999 0.000116956 34 1 -0.000021060 -0.000021227 -0.000021246 35 1 0.000002836 0.000015816 0.000031870 36 1 -0.000029346 -0.000032637 -0.000015340 37 1 0.000017610 0.000011656 0.000023549 38 1 0.000006536 0.000003826 -0.000005887 39 1 -0.000002362 -0.000005246 0.000011880 40 1 -0.000006659 0.000003007 -0.000013812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335521 RMS 0.000071684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348661 RMS 0.000046005 Search for a local minimum. Step number 32 out of a maximum of 206 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 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -4.57D-07 DEPred=-3.65D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.73D-02 DXMaxT set to 3.00D-01 ITU= 0 0 -1 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00002 0.00038 0.00257 0.00364 0.00727 Eigenvalues --- 0.00931 0.01526 0.01740 0.01823 0.01934 Eigenvalues --- 0.02041 0.02167 0.02459 0.02639 0.02690 Eigenvalues --- 0.02716 0.02754 0.02809 0.02825 0.02835 Eigenvalues --- 0.02841 0.02845 0.02851 0.02859 0.02892 Eigenvalues --- 0.02906 0.03175 0.04129 0.04238 0.06493 Eigenvalues --- 0.06875 0.06984 0.07055 0.07132 0.07291 Eigenvalues --- 0.10060 0.10130 0.10681 0.13523 0.15347 Eigenvalues --- 0.15600 0.15742 0.15864 0.15975 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16020 Eigenvalues --- 0.16022 0.16048 0.16073 0.16187 0.16714 Eigenvalues --- 0.16803 0.22037 0.22216 0.22594 0.23109 Eigenvalues --- 0.23244 0.23971 0.24376 0.24835 0.24963 Eigenvalues --- 0.25155 0.25535 0.25782 0.26211 0.27420 Eigenvalues --- 0.29304 0.30301 0.31087 0.31340 0.31920 Eigenvalues --- 0.31990 0.32044 0.32069 0.32163 0.32176 Eigenvalues --- 0.32205 0.32220 0.32273 0.32347 0.32565 Eigenvalues --- 0.32856 0.33269 0.33330 0.33352 0.33485 Eigenvalues --- 0.33665 0.33874 0.34887 0.39648 0.42987 Eigenvalues --- 0.43598 0.43868 0.47517 0.49750 0.50271 Eigenvalues --- 0.50663 0.50751 0.51001 0.51631 0.52496 Eigenvalues --- 0.53517 0.56009 0.56354 0.56442 0.56737 Eigenvalues --- 0.57097 0.57328 0.77316 1.93579 Eigenvalue 1 is 2.17D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42049 0.41980 0.40912 0.39644 0.39575 D1 D66 D65 D12 D76 1 0.38508 -0.04273 -0.03731 -0.03530 0.03364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.58740740D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 10 EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.96959 0.00000 0.03041 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041202 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 -0.00003 -0.00000 0.00000 -0.00000 2.84978 R2 2.06130 0.00001 -0.00000 0.00000 -0.00000 2.06130 R3 2.06531 -0.00000 0.00001 0.00000 0.00001 2.06532 R4 2.06712 0.00001 -0.00001 0.00000 -0.00001 2.06711 R5 2.64044 -0.00010 -0.00000 0.00000 -0.00000 2.64043 R6 2.63631 0.00006 0.00000 0.00000 0.00000 2.63631 R7 2.62428 0.00005 0.00000 0.00000 0.00000 2.62428 R8 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R9 2.63420 -0.00009 -0.00001 0.00000 -0.00001 2.63420 R10 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R11 2.70824 0.00007 0.00001 0.00000 0.00001 2.70825 R12 2.62994 0.00006 0.00000 0.00000 0.00000 2.62995 R13 2.78992 -0.00006 -0.00001 0.00000 -0.00001 2.78992 R14 2.59853 -0.00021 -0.00001 0.00000 -0.00001 2.59852 R15 2.86115 -0.00002 0.00000 0.00000 0.00000 2.86115 R16 2.05677 0.00005 0.00000 0.00000 0.00000 2.05677 R17 2.05741 -0.00002 0.00000 0.00000 0.00000 2.05741 R18 2.62817 -0.00004 -0.00000 0.00000 -0.00000 2.62817 R19 2.64753 -0.00006 -0.00000 0.00000 -0.00000 2.64753 R20 2.65737 -0.00004 -0.00000 0.00000 -0.00000 2.65736 R21 2.58302 -0.00012 -0.00000 0.00000 -0.00000 2.58302 R22 2.61754 -0.00004 -0.00000 0.00000 -0.00000 2.61754 R23 2.59820 -0.00000 0.00000 0.00000 0.00000 2.59820 R24 2.64066 -0.00007 -0.00000 0.00000 -0.00000 2.64066 R25 2.04344 0.00003 0.00000 0.00000 0.00000 2.04344 R26 2.61558 -0.00001 0.00000 0.00000 0.00000 2.61558 R27 2.04642 -0.00001 -0.00000 0.00000 -0.00000 2.04641 R28 2.04686 0.00002 0.00000 0.00000 0.00000 2.04686 R29 2.68519 0.00002 0.00000 0.00000 0.00000 2.68520 R30 2.05577 -0.00001 -0.00000 0.00000 -0.00000 2.05577 R31 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R32 2.06686 -0.00000 -0.00000 0.00000 -0.00000 2.06686 R33 1.82800 0.00001 0.00000 0.00000 0.00000 1.82800 R34 2.31205 0.00035 0.00001 0.00000 0.00001 2.31206 R35 2.86760 -0.00002 0.00000 0.00000 0.00000 2.86760 R36 2.06057 -0.00001 -0.00000 0.00000 -0.00000 2.06057 R37 2.06410 0.00002 0.00000 0.00000 0.00000 2.06410 R38 2.05495 -0.00001 -0.00000 0.00000 -0.00000 2.05494 R39 2.62787 -0.00012 -0.00001 0.00000 -0.00001 2.62787 R40 2.04804 0.00001 0.00000 0.00000 0.00000 2.04804 R41 2.04934 0.00001 -0.00000 0.00000 -0.00000 2.04934 A1 1.94396 0.00001 -0.00000 0.00000 -0.00000 1.94396 A2 1.94231 -0.00002 -0.00002 0.00000 -0.00002 1.94229 A3 1.94001 0.00001 0.00002 0.00000 0.00002 1.94003 A4 1.88379 0.00000 -0.00002 0.00000 -0.00002 1.88377 A5 1.87993 -0.00001 0.00003 0.00000 0.00003 1.87995 A6 1.87069 0.00000 -0.00000 0.00000 -0.00000 1.87068 A7 2.10720 0.00002 -0.00000 0.00000 -0.00000 2.10720 A8 2.11743 -0.00003 0.00000 0.00000 0.00000 2.11743 A9 2.05854 0.00000 -0.00000 0.00000 -0.00000 2.05854 A10 2.11555 0.00001 0.00000 0.00000 0.00000 2.11555 A11 2.08586 0.00001 0.00000 0.00000 0.00000 2.08586 A12 2.08176 -0.00002 -0.00001 0.00000 -0.00001 2.08175 A13 2.09922 -0.00001 -0.00000 0.00000 -0.00000 2.09922 A14 2.10170 -0.00000 -0.00000 0.00000 -0.00000 2.10170 A15 2.08224 0.00001 0.00000 0.00000 0.00000 2.08225 A16 2.10634 0.00009 0.00001 0.00000 0.00001 2.10635 A17 2.07784 -0.00001 0.00000 0.00000 0.00000 2.07784 A18 2.09858 -0.00008 -0.00001 0.00000 -0.00001 2.09857 A19 2.05392 0.00004 -0.00001 0.00000 -0.00001 2.05392 A20 2.15186 -0.00009 -0.00000 0.00000 -0.00000 2.15186 A21 2.07637 0.00005 0.00001 0.00000 0.00001 2.07638 A22 1.98418 0.00001 0.00001 0.00000 0.00001 1.98418 A23 1.88419 0.00001 0.00000 0.00000 0.00000 1.88419 A24 1.85423 -0.00001 -0.00000 0.00000 -0.00000 1.85423 A25 1.92111 0.00002 0.00000 0.00000 0.00000 1.92111 A26 1.91512 -0.00003 -0.00001 0.00000 -0.00001 1.91512 A27 1.90249 0.00000 -0.00000 0.00000 -0.00000 1.90249 A28 2.10832 0.00010 0.00001 0.00000 0.00001 2.10833 A29 2.10592 -0.00010 -0.00001 0.00000 -0.00001 2.10591 A30 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A31 2.10319 -0.00003 -0.00000 0.00000 -0.00000 2.10319 A32 2.09788 -0.00000 0.00000 0.00000 0.00000 2.09788 A33 2.08211 0.00003 0.00000 0.00000 0.00000 2.08211 A34 2.10066 0.00003 0.00000 0.00000 0.00000 2.10067 A35 1.98648 0.00001 -0.00000 0.00000 -0.00000 1.98648 A36 2.19604 -0.00005 -0.00000 0.00000 -0.00000 2.19604 A37 2.08080 -0.00001 -0.00000 0.00000 -0.00000 2.08079 A38 2.10822 -0.00002 -0.00000 0.00000 -0.00000 2.10822 A39 2.09415 0.00003 0.00000 0.00000 0.00000 2.09416 A40 2.10138 -0.00002 -0.00000 0.00000 -0.00000 2.10138 A41 2.08411 0.00001 0.00000 0.00000 0.00000 2.08412 A42 2.09766 0.00001 -0.00000 0.00000 -0.00000 2.09766 A43 2.11137 0.00002 0.00000 0.00000 0.00000 2.11137 A44 2.06832 -0.00002 -0.00000 0.00000 -0.00000 2.06832 A45 2.10349 -0.00001 -0.00000 0.00000 -0.00000 2.10349 A46 2.06334 -0.00009 -0.00000 0.00000 -0.00000 2.06333 A47 1.85178 -0.00002 -0.00000 0.00000 -0.00000 1.85177 A48 1.93844 -0.00000 0.00000 0.00000 0.00000 1.93844 A49 1.93897 -0.00001 -0.00000 0.00000 -0.00000 1.93897 A50 1.91106 0.00001 -0.00000 0.00000 -0.00000 1.91105 A51 1.91060 0.00001 0.00000 0.00000 0.00000 1.91061 A52 1.91197 0.00001 0.00000 0.00000 0.00000 1.91197 A53 1.87838 -0.00004 -0.00000 0.00000 -0.00000 1.87838 A54 2.12585 0.00011 0.00001 0.00000 0.00001 2.12585 A55 2.04510 -0.00020 -0.00001 0.00000 -0.00001 2.04509 A56 2.11223 0.00010 0.00001 0.00000 0.00001 2.11223 A57 1.96162 -0.00005 -0.00001 0.00000 -0.00001 1.96161 A58 1.92831 -0.00001 0.00000 0.00000 0.00000 1.92831 A59 1.87827 0.00002 0.00001 0.00000 0.00001 1.87827 A60 1.87398 0.00002 -0.00000 0.00000 -0.00000 1.87398 A61 1.92154 0.00001 0.00000 0.00000 0.00000 1.92154 A62 1.89967 0.00001 0.00001 0.00000 0.00001 1.89968 A63 2.10023 0.00002 0.00000 0.00000 0.00000 2.10023 A64 2.08386 -0.00004 -0.00001 0.00000 -0.00001 2.08385 A65 2.09909 0.00001 0.00000 0.00000 0.00000 2.09909 A66 2.11486 -0.00002 -0.00000 0.00000 -0.00000 2.11486 A67 2.08600 -0.00000 -0.00000 0.00000 -0.00000 2.08600 A68 2.08232 0.00002 0.00000 0.00000 0.00000 2.08232 D1 -3.01531 0.00001 -0.00160 0.00000 -0.00160 -3.01691 D2 0.13134 0.00001 -0.00170 0.00000 -0.00170 0.12965 D3 -0.91234 0.00001 -0.00164 0.00000 -0.00164 -0.91398 D4 2.23432 0.00000 -0.00174 0.00000 -0.00174 2.23258 D5 1.17137 0.00001 -0.00165 0.00000 -0.00165 1.16972 D6 -1.96516 0.00000 -0.00174 0.00000 -0.00174 -1.96690 D7 -3.13435 0.00001 -0.00012 0.00000 -0.00012 -3.13448 D8 0.01439 0.00000 -0.00013 0.00000 -0.00013 0.01426 D9 0.00234 0.00002 -0.00003 0.00000 -0.00003 0.00231 D10 -3.13210 0.00001 -0.00003 0.00000 -0.00003 -3.13214 D11 3.12963 0.00001 0.00013 0.00000 0.00013 3.12976 D12 -0.01064 0.00002 0.00015 0.00000 0.00015 -0.01049 D13 -0.00703 0.00001 0.00003 0.00000 0.00003 -0.00700 D14 3.13588 0.00001 0.00006 0.00000 0.00006 3.13594 D15 0.01003 -0.00004 0.00000 0.00000 0.00000 0.01003 D16 -3.12519 -0.00002 -0.00003 0.00000 -0.00003 -3.12521 D17 -3.13869 -0.00003 0.00001 0.00000 0.00001 -3.13869 D18 0.00928 -0.00001 -0.00002 0.00000 -0.00002 0.00925 D19 -3.12803 0.00004 0.00002 0.00000 0.00002 -3.12802 D20 -0.01758 0.00003 0.00002 0.00000 0.00002 -0.01756 D21 0.00725 0.00003 0.00005 0.00000 0.00005 0.00730 D22 3.11770 0.00002 0.00005 0.00000 0.00005 3.11775 D23 1.68557 -0.00001 -0.00000 0.00000 -0.00000 1.68557 D24 -1.40654 -0.00001 -0.00001 0.00000 -0.00001 -1.40655 D25 -1.42451 0.00000 -0.00001 0.00000 -0.00001 -1.42452 D26 1.76656 0.00000 -0.00001 0.00000 -0.00001 1.76655 D27 0.01296 -0.00001 -0.00002 0.00000 -0.00002 0.01294 D28 -3.13222 0.00000 -0.00002 0.00000 -0.00002 -3.13224 D29 3.12355 -0.00002 -0.00001 0.00000 -0.00001 3.12354 D30 -0.02163 -0.00001 -0.00002 0.00000 -0.00002 -0.02165 D31 -1.36395 -0.00003 -0.00003 0.00000 -0.00003 -1.36398 D32 0.77266 0.00001 -0.00002 0.00000 -0.00002 0.77264 D33 2.81128 0.00000 -0.00003 0.00000 -0.00003 2.81125 D34 1.73037 -0.00004 -0.00003 0.00000 -0.00003 1.73034 D35 -2.41621 0.00000 -0.00002 0.00000 -0.00002 -2.41623 D36 -0.37759 -0.00000 -0.00002 0.00000 -0.00002 -0.37761 D37 3.06551 -0.00004 -0.00003 0.00000 -0.00003 3.06548 D38 -0.08101 -0.00002 -0.00002 0.00000 -0.00002 -0.08103 D39 -0.02600 -0.00004 -0.00003 0.00000 -0.00003 -0.02603 D40 3.11067 -0.00001 -0.00003 0.00000 -0.00003 3.11065 D41 1.91725 0.00003 0.00011 0.00000 0.00011 1.91736 D42 -1.22905 0.00002 0.00011 0.00000 0.00011 -1.22894 D43 -0.19886 0.00000 0.00011 0.00000 0.00011 -0.19876 D44 2.93802 -0.00001 0.00010 0.00000 0.00010 2.93812 D45 -2.29251 0.00000 0.00011 0.00000 0.00011 -2.29240 D46 0.84437 -0.00001 0.00011 0.00000 0.00011 0.84448 D47 -3.14132 -0.00000 -0.00001 0.00000 -0.00001 -3.14133 D48 0.00525 -0.00000 -0.00002 0.00000 -0.00002 0.00523 D49 0.00489 0.00001 -0.00001 0.00000 -0.00001 0.00488 D50 -3.13173 0.00000 -0.00001 0.00000 -0.00001 -3.13175 D51 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D52 -0.00795 0.00002 0.00002 0.00000 0.00002 -0.00793 D53 -0.00838 -0.00000 0.00001 0.00000 0.00001 -0.00837 D54 3.12904 0.00001 0.00001 0.00000 0.00001 3.12905 D55 0.00189 -0.00001 -0.00000 0.00000 -0.00000 0.00189 D56 3.14047 0.00000 0.00002 0.00000 0.00002 3.14050 D57 3.13856 -0.00001 0.00000 0.00000 0.00000 3.13856 D58 -0.00604 0.00000 0.00003 0.00000 0.00003 -0.00602 D59 -3.13314 -0.00002 -0.00005 0.00000 -0.00005 -3.13320 D60 0.01336 -0.00003 -0.00006 0.00000 -0.00006 0.01330 D61 -0.00528 0.00001 0.00001 0.00000 0.00001 -0.00527 D62 -3.14124 0.00001 0.00002 0.00000 0.00002 -3.14122 D63 3.13971 -0.00000 -0.00002 0.00000 -0.00002 3.13969 D64 0.00375 -0.00000 -0.00001 0.00000 -0.00001 0.00373 D65 3.12365 0.00002 0.00018 0.00000 0.00018 3.12383 D66 -0.02115 0.00003 0.00021 0.00000 0.00021 -0.02094 D67 0.00184 -0.00001 -0.00001 0.00000 -0.00001 0.00183 D68 -3.13137 -0.00001 -0.00001 0.00000 -0.00001 -3.13138 D69 3.13784 -0.00001 -0.00001 0.00000 -0.00001 3.13783 D70 0.00464 -0.00001 -0.00001 0.00000 -0.00001 0.00462 D71 0.00508 0.00000 -0.00000 0.00000 -0.00000 0.00508 D72 -3.13225 -0.00001 -0.00000 0.00000 -0.00000 -3.13226 D73 3.13822 0.00001 -0.00000 0.00000 -0.00000 3.13822 D74 0.00088 -0.00001 -0.00000 0.00000 -0.00000 0.00088 D75 -3.12893 -0.00002 -0.00016 0.00000 -0.00016 -3.12909 D76 -1.05361 -0.00002 -0.00016 0.00000 -0.00016 -1.05378 D77 1.07919 -0.00002 -0.00016 0.00000 -0.00016 1.07903 D78 -0.80302 -0.00001 -0.00005 0.00000 -0.00005 -0.80306 D79 1.28978 -0.00003 -0.00005 0.00000 -0.00005 1.28973 D80 -2.92153 -0.00000 -0.00004 0.00000 -0.00004 -2.92157 D81 2.33369 0.00002 -0.00004 0.00000 -0.00004 2.33365 D82 -1.85669 -0.00000 -0.00005 0.00000 -0.00005 -1.85673 D83 0.21518 0.00002 -0.00004 0.00000 -0.00004 0.21515 D84 -0.00063 -0.00001 -0.00001 0.00000 -0.00001 -0.00064 D85 3.13965 -0.00001 -0.00003 0.00000 -0.00003 3.13961 D86 -3.13860 -0.00002 -0.00000 0.00000 -0.00000 -3.13861 D87 0.00167 -0.00002 -0.00003 0.00000 -0.00003 0.00164 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003344 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.074668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745710 -0.580379 0.970349 2 6 0 1.027310 -0.410963 2.285407 3 6 0 1.273076 -1.281155 3.350626 4 6 0 0.611036 -1.139417 4.563112 5 6 0 -0.328063 -0.123977 4.736581 6 7 0 -1.004301 0.040584 5.989387 7 6 0 -0.463147 1.036686 6.935206 8 6 0 0.757306 0.556689 7.691819 9 6 0 2.013136 1.095200 7.432715 10 6 0 3.142570 0.644546 8.138925 11 6 0 3.018146 -0.344171 9.100995 12 6 0 1.756530 -0.883566 9.365645 13 6 0 0.644485 -0.436822 8.673166 14 1 0 -0.335660 -0.847429 8.882781 15 1 0 1.654228 -1.649938 10.123877 16 1 0 3.881878 -0.695685 9.648446 17 8 0 4.311774 1.268401 7.772668 18 6 0 5.508838 0.899606 8.443571 19 1 0 6.296971 1.514350 8.014164 20 1 0 5.435105 1.097764 9.516560 21 1 0 5.741406 -0.156779 8.281648 22 8 0 2.160265 2.074416 6.490467 23 1 0 3.098412 2.307468 6.454307 24 1 0 -0.223861 1.937566 6.373281 25 1 0 -1.266186 1.258780 7.636021 26 6 0 -2.086651 -0.718229 6.368273 27 8 0 -2.594904 -0.608683 7.475798 28 6 0 -2.635288 -1.700156 5.349680 29 1 0 -2.743321 -1.255173 4.360079 30 1 0 -1.968704 -2.559658 5.249752 31 1 0 -3.600976 -2.044855 5.711805 32 6 0 -0.574858 0.754956 3.686144 33 6 0 0.096093 0.610042 2.476759 34 1 0 -0.110419 1.303223 1.668724 35 1 0 -1.297488 1.551838 3.817905 36 1 0 0.822544 -1.812008 5.385330 37 1 0 1.998886 -2.078866 3.232526 38 1 0 1.535855 0.248398 0.292916 39 1 0 2.827993 -0.632346 1.113318 40 1 0 1.441090 -1.504314 0.470258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508038 0.000000 3 C 2.525903 1.397257 0.000000 4 C 3.808931 2.427318 1.388708 0.000000 5 C 4.323580 2.815609 2.413210 1.393958 0.000000 6 N 5.756639 4.248624 3.727801 2.456822 1.433143 7 C 6.563038 5.092915 4.608262 3.393541 2.489846 8 C 6.888252 5.498959 4.742325 3.561878 3.220988 9 C 6.681411 5.452996 4.781026 3.897950 3.773160 10 C 7.405413 6.312852 5.489184 4.730499 4.920555 11 C 8.233000 7.100713 6.081937 5.197977 5.503971 12 C 8.400776 7.133365 6.047501 4.943879 5.133297 13 C 7.782460 6.399272 5.425630 4.169808 4.066991 14 H 8.185964 6.750818 5.777621 4.431820 4.208850 15 H 9.216257 7.960509 6.793983 5.680756 5.939780 16 H 8.937890 7.902150 6.841869 6.062667 6.494372 17 O 7.501614 6.611959 5.940403 5.458415 5.717047 18 C 8.497089 7.728174 6.973915 6.572978 6.989915 19 H 8.643911 8.018405 7.402902 7.161152 7.570848 20 H 9.458622 8.602005 7.810281 7.267274 7.586498 21 H 8.342668 7.631659 6.748717 6.412003 7.029013 22 O 6.139339 5.014302 4.680338 4.055062 3.755106 23 H 6.343757 5.390646 5.083592 4.652384 4.539079 24 H 6.277812 4.877677 4.662342 3.666277 2.634313 25 H 7.542228 6.056173 5.591398 4.326439 3.346467 26 C 6.621449 5.144022 4.550918 3.273152 2.471475 27 O 7.820652 6.332431 5.694782 4.363882 3.588428 28 C 6.294886 4.946354 4.409886 3.386996 2.860685 29 H 5.665423 4.385729 4.141391 3.362490 2.693480 30 H 6.002308 4.730785 3.968676 3.023841 2.981206 31 H 7.294734 5.985886 5.469441 4.458740 3.918264 32 C 3.813620 2.426597 2.770052 2.400848 1.391707 33 C 2.531326 1.395074 2.392815 2.771037 2.413605 34 H 2.735123 2.147826 3.379625 3.855447 3.390578 35 H 4.681450 3.406732 3.853829 3.382403 2.142920 36 H 4.675596 3.407988 2.150536 1.083123 2.143413 37 H 2.725253 2.150092 1.084937 2.139895 3.390938 38 H 1.090791 2.159489 3.429019 4.584310 4.833116 39 H 1.092921 2.159922 2.800761 4.131960 4.831890 40 H 1.093866 2.159027 2.893881 4.192087 4.820451 6 7 8 9 10 6 N 0.000000 7 C 1.476360 0.000000 8 C 2.503577 1.514056 0.000000 9 C 3.507183 2.526443 1.390768 0.000000 10 C 4.709758 3.821506 2.428396 1.406216 0.000000 11 C 5.100021 4.326293 2.812245 2.421774 1.385143 12 C 4.458179 3.810691 2.423732 2.778053 2.400224 13 C 3.185762 2.533491 1.401011 2.399794 2.774022 14 H 3.099578 2.712783 2.141147 3.375402 3.857123 15 H 5.198043 4.676413 3.404199 3.860951 3.379328 16 H 6.148622 5.407590 3.893556 3.407188 2.149756 17 O 5.740059 4.853340 3.625923 2.330087 1.374910 18 C 7.012982 6.161052 4.822840 3.644177 2.399393 19 H 7.718826 6.862326 5.631067 4.343388 3.274503 20 H 7.417852 6.438672 5.050173 4.006531 2.712748 21 H 7.127270 6.460166 5.069338 4.023448 2.723314 22 O 3.795001 2.856041 2.390615 1.366874 2.393087 23 H 4.710326 3.811936 3.174499 1.898606 2.367530 24 H 2.086864 1.088395 2.146638 2.614600 4.015253 25 H 2.064943 1.088732 2.142560 3.289687 4.479657 26 C 1.375077 2.457011 3.386042 4.607582 5.686574 27 O 2.271780 2.746610 3.555569 4.913156 5.910071 28 C 2.469721 3.836977 4.699858 5.810413 6.830898 29 H 2.712531 4.133169 5.161175 6.131005 7.247919 30 H 2.870260 4.247487 4.806916 5.829096 6.688749 31 H 3.341980 4.564929 5.448221 6.658808 7.655012 32 C 2.449423 3.263166 4.226039 4.566210 5.801614 33 C 3.724742 4.513593 5.257081 5.335910 6.429801 34 H 4.589271 5.285007 6.130900 6.146248 7.271816 35 H 2.661800 3.267885 4.496633 4.922967 6.261670 36 H 2.671019 3.488577 3.306792 3.749820 4.358838 37 H 4.594723 5.429374 5.326628 5.264645 5.726931 38 H 6.240621 6.981219 7.446136 7.205664 8.018623 39 H 6.238217 6.892869 6.998444 6.601756 7.147626 40 H 6.231166 7.202663 7.540971 7.453893 8.143776 11 12 13 14 15 11 C 0.000000 12 C 1.397376 0.000000 13 C 2.413687 1.384107 0.000000 14 H 3.398367 2.147492 1.083154 0.000000 15 H 2.147461 1.082916 2.143780 2.478707 0.000000 16 H 1.081341 2.152296 3.391002 4.289160 2.469627 17 O 2.457298 3.701055 4.143391 5.225680 4.594283 18 C 2.860548 4.255554 5.049820 6.115815 4.917482 19 H 3.922499 5.309624 6.015975 7.093961 6.001556 20 H 2.844919 4.180951 5.100618 6.122677 4.713144 21 H 2.850016 4.193149 5.119600 6.145656 4.725289 22 O 3.660653 4.144793 3.656238 4.526587 5.227672 23 H 3.747345 4.523189 4.298397 5.257729 5.586813 24 H 4.812209 4.564535 3.417779 3.750505 5.519454 25 H 4.803238 4.088772 2.757063 2.618474 4.814445 26 C 5.802296 4.876640 3.584805 3.066825 5.382083 27 O 5.849578 4.752059 3.457871 2.672226 5.113869 28 C 6.918986 6.006901 4.837198 4.300958 6.418366 29 H 7.516695 6.741102 5.545237 5.139837 7.260554 30 H 6.679006 5.798899 4.801557 4.335604 6.140873 31 H 7.628349 6.588021 5.420274 4.706508 6.873100 32 C 6.590779 6.354279 5.270438 5.443335 7.224731 33 C 7.302700 7.241870 6.308099 6.583902 8.124882 34 H 8.230461 8.216456 7.256710 7.531180 9.128239 35 H 7.080296 6.784957 5.594603 5.686349 7.663503 36 H 4.558660 4.192523 3.568292 3.808414 4.813709 37 H 6.203788 6.253210 5.842197 6.236339 6.913283 38 H 8.951568 9.145734 8.455333 8.859412 10.013265 39 H 7.995134 8.325385 7.871291 8.391634 9.143489 40 H 8.850009 8.922598 8.310344 8.623160 9.657070 16 17 18 19 20 16 H 0.000000 17 O 2.749725 0.000000 18 C 2.577533 1.420944 0.000000 19 H 3.658936 2.014899 1.087867 0.000000 20 H 2.376208 2.081381 1.093622 1.781447 0.000000 21 H 2.369894 2.081837 1.093735 1.781256 1.786815 22 O 4.539851 2.631101 4.050646 4.443834 4.564610 23 H 4.453681 2.071228 3.427740 3.645953 4.037439 24 H 5.875186 4.793543 6.182823 6.737422 6.527585 25 H 5.862794 5.579642 6.832429 7.576916 6.962015 26 C 6.810535 6.845354 8.038390 8.830543 8.353823 27 O 6.832033 7.163364 8.299528 9.157650 8.459180 28 C 7.871582 7.933781 9.091629 9.859908 9.503815 29 H 8.495477 8.233381 9.456010 10.136542 9.950491 30 H 7.553291 7.775831 8.836324 9.620857 9.295094 31 H 8.562156 8.822496 9.955959 10.767458 10.295775 32 C 7.583924 6.390812 7.724338 8.156622 8.380390 33 C 8.214024 6.800887 8.061297 8.362507 8.848827 34 H 9.143853 7.537583 8.811216 9.020191 9.611639 35 H 8.116182 6.869084 8.255197 8.676740 8.832252 36 H 5.364687 5.230969 6.218283 6.924218 6.841751 37 H 6.828095 6.096437 6.953133 7.365379 7.835028 38 H 9.691288 8.043185 9.090756 9.159068 10.049935 39 H 8.600180 7.082470 7.954019 8.016470 8.966872 40 H 9.531552 8.321898 9.268179 9.465857 10.225388 21 22 23 24 25 21 H 0.000000 22 O 4.583790 0.000000 23 H 4.049334 0.967337 0.000000 24 H 6.603980 2.390924 3.343784 0.000000 25 H 7.178230 3.703799 4.641757 1.772485 0.000000 26 C 8.078039 5.084299 6.003926 3.243958 2.487752 27 O 8.387352 5.548111 6.477749 3.649764 2.297517 28 C 9.008188 6.208553 7.082131 4.482830 3.982097 29 H 9.411470 6.298403 7.155701 4.538089 4.385622 30 H 8.626240 6.329487 7.128502 4.952961 4.557223 31 H 9.871627 7.125069 8.023455 5.263282 4.479716 32 C 7.864166 4.133534 4.854476 2.956767 4.041447 33 C 8.133531 4.745003 5.264605 4.128871 5.375374 34 H 8.950209 5.385161 5.848668 4.748486 6.078356 35 H 8.508255 4.401333 5.181268 2.798466 3.829474 36 H 5.943370 4.256186 4.826218 4.016257 4.342596 37 H 6.572253 5.281096 5.552365 5.562074 6.418048 38 H 9.037183 6.491060 6.681624 6.551391 7.924234 39 H 7.752361 6.056909 6.102606 6.601929 7.929962 40 H 9.018115 7.040415 7.285963 7.033085 8.143230 26 27 28 29 30 26 C 0.000000 27 O 1.223491 0.000000 28 C 1.517470 2.390255 0.000000 29 H 2.179993 3.185542 1.090409 0.000000 30 H 2.157745 3.025510 1.092275 1.758759 0.000000 31 H 2.117562 2.487256 1.087430 1.785030 1.772802 32 C 3.413152 4.505726 3.611136 3.032662 3.921013 33 C 4.655380 5.806647 4.588152 3.884353 4.690403 34 H 5.484298 6.599254 5.380027 4.552028 5.585592 35 H 3.504335 4.441995 3.835559 3.203700 4.405124 36 H 3.259746 4.182941 3.459824 3.751879 2.892823 37 H 5.326899 6.424149 5.108946 4.943518 4.476843 38 H 7.139109 8.330159 6.838579 6.092117 6.688597 39 H 7.195530 8.359995 6.995314 6.478342 6.620643 40 H 6.917332 8.134432 6.361130 5.718573 5.965233 31 32 33 34 35 31 H 0.000000 32 C 4.593434 0.000000 33 C 5.584113 1.390607 0.000000 34 H 6.303976 2.141561 1.084466 0.000000 35 H 4.672164 1.083778 2.151213 2.467777 0.000000 36 H 4.441658 3.380720 3.854069 4.938446 4.273969 37 H 6.124249 3.854929 3.379650 4.281725 4.938700 38 H 7.810915 4.028115 2.640619 2.390757 4.706626 39 H 8.029502 4.485915 3.296328 3.562186 5.394909 40 H 7.293039 4.417044 3.210228 3.424291 5.295905 36 37 38 39 40 36 H 0.000000 37 H 2.467703 0.000000 38 H 5.539563 3.777812 0.000000 39 H 4.864516 2.696457 1.765896 0.000000 40 H 4.963387 2.875999 1.764208 1.759931 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619957 3.654498 0.630702 2 6 0 2.980302 2.319853 0.341322 3 6 0 2.140990 1.712054 1.278586 4 6 0 1.553458 0.479385 1.025914 5 6 0 1.802522 -0.185156 -0.173865 6 7 0 1.187788 -1.449810 -0.450727 7 6 0 -0.045136 -1.449915 -1.262846 8 6 0 -1.283681 -1.051907 -0.488273 9 6 0 -1.913254 0.164771 -0.728207 10 6 0 -3.063098 0.528336 -0.004934 11 6 0 -3.582052 -0.321190 0.958193 12 6 0 -2.953277 -1.545887 1.197819 13 6 0 -1.823898 -1.905112 0.482829 14 1 0 -1.339981 -2.857652 0.660912 15 1 0 -3.361924 -2.216581 1.943396 16 1 0 -4.466056 -0.048819 1.518238 17 8 0 -3.571224 1.758027 -0.351407 18 6 0 -4.746999 2.208913 0.306876 19 1 0 -4.978197 3.181864 -0.121337 20 1 0 -5.582351 1.525190 0.131606 21 1 0 -4.579982 2.314448 1.382620 22 8 0 -1.421775 1.018078 -1.676184 23 1 0 -1.987790 1.802471 -1.685854 24 1 0 0.105118 -0.772068 -2.101029 25 1 0 -0.159328 -2.463767 -1.642850 26 6 0 1.657158 -2.642399 0.047529 27 8 0 1.066705 -3.697184 -0.141482 28 6 0 2.949502 -2.601021 0.841790 29 1 0 3.718934 -2.003215 0.352308 30 1 0 2.777678 -2.166354 1.829011 31 1 0 3.293594 -3.625302 0.964068 32 6 0 2.629326 0.414201 -1.119390 33 6 0 3.209670 1.651319 -0.861460 34 1 0 3.852685 2.102307 -1.609262 35 1 0 2.819737 -0.093554 -2.057741 36 1 0 0.892855 0.026916 1.755319 37 1 0 1.938067 2.213731 2.218922 38 1 0 4.139273 4.044912 -0.245491 39 1 0 2.875179 4.393246 0.937353 40 1 0 4.349391 3.575067 1.441971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902544 0.2304835 0.1661188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.2175265374 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.59D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.98D-07 NBFU= 678 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000001 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) = -939.965288626 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0041 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 -0.000017930 0.000024130 0.000026258 2 6 0.000049958 -0.000160838 0.000046040 3 6 0.000045655 0.000116939 -0.000111270 4 6 -0.000101359 0.000044247 0.000020728 5 6 0.000104650 -0.000205356 0.000022728 6 7 -0.000159138 -0.000007123 0.000121457 7 6 -0.000011028 -0.000065748 -0.000021671 8 6 0.000041554 -0.000000055 -0.000017114 9 6 0.000059571 0.000080567 -0.000020677 10 6 -0.000054086 -0.000113158 -0.000045713 11 6 -0.000065133 0.000015356 0.000002532 12 6 0.000034953 0.000007280 -0.000002450 13 6 0.000015533 0.000093944 -0.000013820 14 1 -0.000011788 -0.000023800 -0.000020935 15 1 -0.000001242 0.000000248 -0.000010868 16 1 0.000031473 0.000012649 0.000007906 17 8 -0.000020663 0.000093702 0.000013032 18 6 0.000033495 -0.000063034 0.000028647 19 1 -0.000014446 -0.000006191 -0.000016464 20 1 -0.000002324 0.000013404 0.000001616 21 1 -0.000014289 -0.000001817 0.000001011 22 8 -0.000051844 -0.000099706 0.000040598 23 1 0.000012588 0.000008559 0.000035210 24 1 -0.000002725 0.000041510 -0.000022865 25 1 0.000015008 -0.000013943 -0.000005634 26 6 0.000198822 0.000135447 -0.000289276 27 8 -0.000108541 -0.000013606 0.000328796 28 6 0.000025056 -0.000003494 -0.000046888 29 1 0.000012364 0.000023983 0.000019206 30 1 0.000023767 -0.000001829 0.000001185 31 1 0.000004047 0.000007894 -0.000011975 32 6 0.000031109 -0.000018788 -0.000184716 33 6 -0.000071660 0.000103398 0.000114326 34 1 -0.000020549 -0.000020767 -0.000020750 35 1 0.000002907 0.000015497 0.000031307 36 1 -0.000028700 -0.000031871 -0.000015067 37 1 0.000017460 0.000011369 0.000023184 38 1 0.000006397 0.000003653 -0.000005563 39 1 -0.000002364 -0.000005404 0.000011579 40 1 -0.000006563 0.000002752 -0.000013631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328796 RMS 0.000070164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341628 RMS 0.000045081 Search for a local minimum. Step number 33 out of a maximum of 206 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 8.61D-09 DEPred=-1.07D-08 R=-8.01D-01 Trust test=-8.01D-01 RLast= 4.16D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 -1 0 0 0 0 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00002 0.00037 0.00258 0.00357 0.00749 Eigenvalues --- 0.00928 0.01505 0.01716 0.01830 0.01937 Eigenvalues --- 0.02039 0.02151 0.02459 0.02642 0.02685 Eigenvalues --- 0.02705 0.02728 0.02810 0.02826 0.02834 Eigenvalues --- 0.02841 0.02845 0.02851 0.02859 0.02892 Eigenvalues --- 0.02905 0.03075 0.03954 0.04127 0.06489 Eigenvalues --- 0.06817 0.06965 0.07056 0.07133 0.07227 Eigenvalues --- 0.10097 0.10129 0.10679 0.13507 0.15423 Eigenvalues --- 0.15592 0.15725 0.15867 0.15974 0.15998 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16024 0.16048 0.16073 0.16207 0.16570 Eigenvalues --- 0.16741 0.22040 0.22209 0.22479 0.23087 Eigenvalues --- 0.23251 0.23977 0.24361 0.24867 0.24965 Eigenvalues --- 0.25243 0.25417 0.25618 0.26213 0.27294 Eigenvalues --- 0.29356 0.30332 0.31140 0.31338 0.31920 Eigenvalues --- 0.31990 0.32046 0.32070 0.32165 0.32177 Eigenvalues --- 0.32207 0.32221 0.32284 0.32390 0.32495 Eigenvalues --- 0.32857 0.33267 0.33336 0.33353 0.33478 Eigenvalues --- 0.33676 0.33889 0.34845 0.39188 0.43048 Eigenvalues --- 0.43613 0.43993 0.47490 0.49770 0.50273 Eigenvalues --- 0.50657 0.50740 0.51015 0.51590 0.52497 Eigenvalues --- 0.53519 0.55926 0.56355 0.56450 0.56740 Eigenvalues --- 0.57107 0.57390 0.68788 1.25142 Eigenvalue 1 is 2.43D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42059 0.41982 0.40928 0.39698 0.39621 D1 D66 D12 D65 D76 1 0.38567 -0.03890 -0.03467 -0.03418 0.03018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.19007056D-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. DIIS inversion failure, remove point 3. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.99663 0.00000 0.00000 0.00337 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 -0.00003 -0.00000 0.00000 -0.00000 2.84978 R2 2.06130 0.00000 -0.00000 0.00000 -0.00000 2.06130 R3 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R4 2.06711 0.00001 -0.00000 0.00000 -0.00000 2.06711 R5 2.64043 -0.00010 -0.00000 0.00000 -0.00000 2.64043 R6 2.63631 0.00006 0.00000 0.00000 0.00000 2.63631 R7 2.62428 0.00005 0.00000 0.00000 0.00000 2.62428 R8 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 R9 2.63420 -0.00009 -0.00000 0.00000 -0.00000 2.63420 R10 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R11 2.70825 0.00007 0.00000 0.00000 0.00000 2.70825 R12 2.62995 0.00006 0.00000 0.00000 0.00000 2.62995 R13 2.78992 -0.00006 -0.00000 0.00000 -0.00000 2.78992 R14 2.59852 -0.00020 -0.00000 0.00000 -0.00000 2.59852 R15 2.86115 -0.00002 0.00000 0.00000 0.00000 2.86115 R16 2.05677 0.00005 0.00000 0.00000 0.00000 2.05677 R17 2.05741 -0.00002 0.00000 0.00000 0.00000 2.05741 R18 2.62817 -0.00004 -0.00000 0.00000 -0.00000 2.62817 R19 2.64753 -0.00006 -0.00000 0.00000 -0.00000 2.64753 R20 2.65736 -0.00004 -0.00000 0.00000 -0.00000 2.65736 R21 2.58302 -0.00012 -0.00000 0.00000 -0.00000 2.58302 R22 2.61754 -0.00004 -0.00000 0.00000 -0.00000 2.61754 R23 2.59820 -0.00000 0.00000 0.00000 0.00000 2.59820 R24 2.64066 -0.00006 -0.00000 0.00000 -0.00000 2.64066 R25 2.04344 0.00003 0.00000 0.00000 0.00000 2.04344 R26 2.61558 -0.00001 0.00000 0.00000 0.00000 2.61558 R27 2.04641 -0.00001 -0.00000 0.00000 -0.00000 2.04641 R28 2.04686 0.00002 0.00000 0.00000 0.00000 2.04686 R29 2.68520 0.00002 0.00000 0.00000 0.00000 2.68520 R30 2.05577 -0.00001 -0.00000 0.00000 -0.00000 2.05577 R31 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R32 2.06686 -0.00000 -0.00000 0.00000 -0.00000 2.06686 R33 1.82800 0.00001 0.00000 0.00000 0.00000 1.82800 R34 2.31206 0.00034 0.00000 0.00000 0.00000 2.31206 R35 2.86760 -0.00001 0.00000 0.00000 0.00000 2.86760 R36 2.06057 -0.00001 -0.00000 0.00000 -0.00000 2.06057 R37 2.06410 0.00002 0.00000 0.00000 0.00000 2.06410 R38 2.05494 -0.00001 -0.00000 0.00000 -0.00000 2.05494 R39 2.62787 -0.00012 -0.00000 0.00000 -0.00000 2.62787 R40 2.04804 0.00001 0.00000 0.00000 0.00000 2.04804 R41 2.04934 0.00001 -0.00000 0.00000 -0.00000 2.04934 A1 1.94396 0.00001 -0.00000 0.00000 -0.00000 1.94396 A2 1.94229 -0.00002 -0.00000 0.00000 -0.00000 1.94229 A3 1.94003 0.00001 0.00000 0.00000 0.00000 1.94003 A4 1.88377 0.00000 -0.00000 0.00000 -0.00000 1.88376 A5 1.87995 -0.00001 0.00000 0.00000 0.00000 1.87996 A6 1.87068 0.00000 -0.00000 0.00000 -0.00000 1.87068 A7 2.10720 0.00002 -0.00000 0.00000 -0.00000 2.10720 A8 2.11743 -0.00003 0.00000 0.00000 0.00000 2.11743 A9 2.05854 0.00000 -0.00000 0.00000 -0.00000 2.05854 A10 2.11555 0.00001 0.00000 0.00000 0.00000 2.11555 A11 2.08586 0.00001 0.00000 0.00000 0.00000 2.08586 A12 2.08175 -0.00002 -0.00000 0.00000 -0.00000 2.08175 A13 2.09922 -0.00001 -0.00000 0.00000 -0.00000 2.09922 A14 2.10170 -0.00000 -0.00000 0.00000 -0.00000 2.10170 A15 2.08225 0.00001 0.00000 0.00000 0.00000 2.08225 A16 2.10635 0.00008 0.00000 0.00000 0.00000 2.10635 A17 2.07784 -0.00001 0.00000 0.00000 0.00000 2.07784 A18 2.09857 -0.00007 -0.00000 0.00000 -0.00000 2.09857 A19 2.05392 0.00004 -0.00000 0.00000 -0.00000 2.05392 A20 2.15186 -0.00009 -0.00000 0.00000 -0.00000 2.15186 A21 2.07638 0.00004 0.00000 0.00000 0.00000 2.07638 A22 1.98418 0.00001 0.00000 0.00000 0.00000 1.98418 A23 1.88419 0.00001 0.00000 0.00000 0.00000 1.88419 A24 1.85423 -0.00001 -0.00000 0.00000 -0.00000 1.85423 A25 1.92111 0.00002 0.00000 0.00000 0.00000 1.92111 A26 1.91512 -0.00002 -0.00000 0.00000 -0.00000 1.91512 A27 1.90249 0.00000 -0.00000 0.00000 -0.00000 1.90249 A28 2.10833 0.00010 0.00000 0.00000 0.00000 2.10833 A29 2.10591 -0.00010 -0.00000 0.00000 -0.00000 2.10591 A30 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A31 2.10319 -0.00003 -0.00000 0.00000 -0.00000 2.10319 A32 2.09788 -0.00000 0.00000 0.00000 0.00000 2.09788 A33 2.08211 0.00003 0.00000 0.00000 0.00000 2.08211 A34 2.10067 0.00003 0.00000 0.00000 0.00000 2.10067 A35 1.98648 0.00001 -0.00000 0.00000 -0.00000 1.98648 A36 2.19604 -0.00005 -0.00000 0.00000 -0.00000 2.19604 A37 2.08079 -0.00001 -0.00000 0.00000 -0.00000 2.08079 A38 2.10822 -0.00002 -0.00000 0.00000 -0.00000 2.10822 A39 2.09416 0.00003 0.00000 0.00000 0.00000 2.09416 A40 2.10138 -0.00002 -0.00000 0.00000 -0.00000 2.10138 A41 2.08412 0.00001 0.00000 0.00000 0.00000 2.08412 A42 2.09766 0.00001 -0.00000 0.00000 -0.00000 2.09766 A43 2.11137 0.00002 0.00000 0.00000 0.00000 2.11137 A44 2.06832 -0.00002 -0.00000 0.00000 -0.00000 2.06832 A45 2.10349 -0.00001 -0.00000 0.00000 -0.00000 2.10349 A46 2.06333 -0.00009 -0.00000 0.00000 -0.00000 2.06333 A47 1.85177 -0.00002 -0.00000 0.00000 -0.00000 1.85177 A48 1.93844 -0.00000 0.00000 0.00000 0.00000 1.93844 A49 1.93897 -0.00001 -0.00000 0.00000 -0.00000 1.93897 A50 1.91105 0.00001 -0.00000 0.00000 -0.00000 1.91105 A51 1.91061 0.00001 0.00000 0.00000 0.00000 1.91061 A52 1.91197 0.00001 0.00000 0.00000 0.00000 1.91197 A53 1.87838 -0.00004 -0.00000 0.00000 -0.00000 1.87838 A54 2.12585 0.00010 0.00000 0.00000 0.00000 2.12585 A55 2.04509 -0.00020 -0.00000 0.00000 -0.00000 2.04509 A56 2.11223 0.00009 0.00000 0.00000 0.00000 2.11223 A57 1.96161 -0.00005 -0.00000 0.00000 -0.00000 1.96161 A58 1.92831 -0.00001 0.00000 0.00000 0.00000 1.92832 A59 1.87827 0.00002 0.00000 0.00000 0.00000 1.87827 A60 1.87398 0.00002 -0.00000 0.00000 -0.00000 1.87398 A61 1.92154 0.00001 0.00000 0.00000 0.00000 1.92154 A62 1.89968 0.00001 0.00000 0.00000 0.00000 1.89968 A63 2.10023 0.00002 0.00000 0.00000 0.00000 2.10023 A64 2.08385 -0.00004 -0.00000 0.00000 -0.00000 2.08385 A65 2.09909 0.00001 0.00000 0.00000 0.00000 2.09909 A66 2.11486 -0.00002 -0.00000 0.00000 -0.00000 2.11486 A67 2.08600 -0.00000 -0.00000 0.00000 -0.00000 2.08600 A68 2.08232 0.00002 0.00000 0.00000 0.00000 2.08233 D1 -3.01691 0.00001 -0.00017 0.00000 -0.00017 -3.01708 D2 0.12965 0.00001 -0.00018 0.00000 -0.00018 0.12947 D3 -0.91398 0.00001 -0.00018 0.00000 -0.00018 -0.91416 D4 2.23258 0.00000 -0.00019 0.00000 -0.00019 2.23239 D5 1.16972 0.00001 -0.00018 0.00000 -0.00018 1.16955 D6 -1.96690 0.00000 -0.00019 0.00000 -0.00019 -1.96709 D7 -3.13448 0.00001 -0.00001 0.00000 -0.00001 -3.13449 D8 0.01426 0.00000 -0.00001 0.00000 -0.00001 0.01425 D9 0.00231 0.00002 -0.00000 0.00000 -0.00000 0.00231 D10 -3.13214 0.00001 -0.00000 0.00000 -0.00000 -3.13214 D11 3.12976 0.00001 0.00001 0.00000 0.00001 3.12977 D12 -0.01049 0.00002 0.00002 0.00000 0.00002 -0.01047 D13 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D14 3.13594 0.00001 0.00001 0.00000 0.00001 3.13594 D15 0.01003 -0.00004 0.00000 0.00000 0.00000 0.01003 D16 -3.12521 -0.00002 -0.00000 0.00000 -0.00000 -3.12522 D17 -3.13869 -0.00003 0.00000 0.00000 0.00000 -3.13869 D18 0.00925 -0.00001 -0.00000 0.00000 -0.00000 0.00925 D19 -3.12802 0.00004 0.00000 0.00000 0.00000 -3.12801 D20 -0.01756 0.00003 0.00000 0.00000 0.00000 -0.01756 D21 0.00730 0.00003 0.00001 0.00000 0.00001 0.00730 D22 3.11775 0.00002 0.00001 0.00000 0.00001 3.11776 D23 1.68557 -0.00001 -0.00000 0.00000 -0.00000 1.68556 D24 -1.40655 -0.00001 -0.00000 0.00000 -0.00000 -1.40655 D25 -1.42452 0.00000 -0.00000 0.00000 -0.00000 -1.42452 D26 1.76655 0.00000 -0.00000 0.00000 -0.00000 1.76655 D27 0.01294 -0.00001 -0.00000 0.00000 -0.00000 0.01294 D28 -3.13224 0.00000 -0.00000 0.00000 -0.00000 -3.13225 D29 3.12354 -0.00002 -0.00000 0.00000 -0.00000 3.12354 D30 -0.02165 -0.00001 -0.00000 0.00000 -0.00000 -0.02165 D31 -1.36398 -0.00003 -0.00000 0.00000 -0.00000 -1.36398 D32 0.77264 0.00001 -0.00000 0.00000 -0.00000 0.77263 D33 2.81125 0.00000 -0.00000 0.00000 -0.00000 2.81125 D34 1.73034 -0.00004 -0.00000 0.00000 -0.00000 1.73034 D35 -2.41623 -0.00000 -0.00000 0.00000 -0.00000 -2.41623 D36 -0.37761 -0.00000 -0.00000 0.00000 -0.00000 -0.37761 D37 3.06548 -0.00004 -0.00000 0.00000 -0.00000 3.06548 D38 -0.08103 -0.00002 -0.00000 0.00000 -0.00000 -0.08103 D39 -0.02603 -0.00004 -0.00000 0.00000 -0.00000 -0.02604 D40 3.11065 -0.00001 -0.00000 0.00000 -0.00000 3.11064 D41 1.91736 0.00003 0.00001 0.00000 0.00001 1.91737 D42 -1.22894 0.00002 0.00001 0.00000 0.00001 -1.22893 D43 -0.19876 0.00000 0.00001 0.00000 0.00001 -0.19875 D44 2.93812 -0.00001 0.00001 0.00000 0.00001 2.93813 D45 -2.29240 0.00000 0.00001 0.00000 0.00001 -2.29239 D46 0.84448 -0.00001 0.00001 0.00000 0.00001 0.84449 D47 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D48 0.00523 -0.00000 -0.00000 0.00000 -0.00000 0.00523 D49 0.00488 0.00001 -0.00000 0.00000 -0.00000 0.00488 D50 -3.13175 0.00000 -0.00000 0.00000 -0.00000 -3.13175 D51 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D52 -0.00793 0.00002 0.00000 0.00000 0.00000 -0.00793 D53 -0.00837 -0.00000 0.00000 0.00000 0.00000 -0.00837 D54 3.12905 0.00001 0.00000 0.00000 0.00000 3.12906 D55 0.00189 -0.00001 -0.00000 0.00000 -0.00000 0.00189 D56 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D57 3.13856 -0.00001 0.00000 0.00000 0.00000 3.13856 D58 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00601 D59 -3.13320 -0.00002 -0.00001 0.00000 -0.00001 -3.13320 D60 0.01330 -0.00003 -0.00001 0.00000 -0.00001 0.01329 D61 -0.00527 0.00001 0.00000 0.00000 0.00000 -0.00527 D62 -3.14122 0.00001 0.00000 0.00000 0.00000 -3.14122 D63 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D64 0.00373 -0.00000 -0.00000 0.00000 -0.00000 0.00373 D65 3.12383 0.00002 0.00002 0.00000 0.00002 3.12385 D66 -0.02094 0.00003 0.00002 0.00000 0.00002 -0.02092 D67 0.00183 -0.00001 -0.00000 0.00000 -0.00000 0.00183 D68 -3.13138 -0.00001 -0.00000 0.00000 -0.00000 -3.13138 D69 3.13783 -0.00001 -0.00000 0.00000 -0.00000 3.13783 D70 0.00462 -0.00001 -0.00000 0.00000 -0.00000 0.00462 D71 0.00508 0.00000 -0.00000 0.00000 -0.00000 0.00508 D72 -3.13226 -0.00001 -0.00000 0.00000 -0.00000 -3.13226 D73 3.13822 0.00001 -0.00000 0.00000 -0.00000 3.13822 D74 0.00088 -0.00001 -0.00000 0.00000 -0.00000 0.00088 D75 -3.12909 -0.00002 -0.00002 0.00000 -0.00002 -3.12911 D76 -1.05378 -0.00002 -0.00002 0.00000 -0.00002 -1.05379 D77 1.07903 -0.00002 -0.00002 0.00000 -0.00002 1.07901 D78 -0.80306 -0.00001 -0.00000 0.00000 -0.00000 -0.80307 D79 1.28973 -0.00002 -0.00001 0.00000 -0.00001 1.28973 D80 -2.92157 -0.00000 -0.00000 0.00000 -0.00000 -2.92158 D81 2.33365 0.00002 -0.00000 0.00000 -0.00000 2.33365 D82 -1.85673 -0.00000 -0.00000 0.00000 -0.00000 -1.85674 D83 0.21515 0.00002 -0.00000 0.00000 -0.00000 0.21514 D84 -0.00064 -0.00001 -0.00000 0.00000 -0.00000 -0.00064 D85 3.13961 -0.00001 -0.00000 0.00000 -0.00000 3.13961 D86 -3.13861 -0.00002 -0.00000 0.00000 -0.00000 -3.13861 D87 0.00164 -0.00002 -0.00000 0.00000 -0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.205776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3973 -DE/DX = -0.0001 ! ! R6 R(2,33) 1.3951 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3887 -DE/DX = 0.0001 ! ! R8 R(3,37) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.394 -DE/DX = -0.0001 ! ! R10 R(4,36) 1.0831 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4331 -DE/DX = 0.0001 ! ! R12 R(5,32) 1.3917 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.4764 -DE/DX = -0.0001 ! ! R14 R(6,26) 1.3751 -DE/DX = -0.0002 ! ! R15 R(7,8) 1.5141 -DE/DX = 0.0 ! ! R16 R(7,24) 1.0884 -DE/DX = 0.0 ! ! R17 R(7,25) 1.0887 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3908 -DE/DX = 0.0 ! ! R19 R(8,13) 1.401 -DE/DX = -0.0001 ! ! R20 R(9,10) 1.4062 -DE/DX = 0.0 ! ! R21 R(9,22) 1.3669 -DE/DX = -0.0001 ! ! R22 R(10,11) 1.3851 -DE/DX = 0.0 ! ! R23 R(10,17) 1.3749 -DE/DX = 0.0 ! ! R24 R(11,12) 1.3974 -DE/DX = -0.0001 ! ! R25 R(11,16) 1.0813 -DE/DX = 0.0 ! ! R26 R(12,13) 1.3841 -DE/DX = 0.0 ! ! R27 R(12,15) 1.0829 -DE/DX = 0.0 ! ! R28 R(13,14) 1.0832 -DE/DX = 0.0 ! ! R29 R(17,18) 1.4209 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0879 -DE/DX = 0.0 ! ! R31 R(18,20) 1.0936 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0937 -DE/DX = 0.0 ! ! R33 R(22,23) 0.9673 -DE/DX = 0.0 ! ! R34 R(26,27) 1.2235 -DE/DX = 0.0003 ! ! R35 R(26,28) 1.5175 -DE/DX = 0.0 ! ! R36 R(28,29) 1.0904 -DE/DX = 0.0 ! ! R37 R(28,30) 1.0923 -DE/DX = 0.0 ! ! R38 R(28,31) 1.0874 -DE/DX = 0.0 ! ! R39 R(32,33) 1.3906 -DE/DX = -0.0001 ! ! R40 R(32,35) 1.0838 -DE/DX = 0.0 ! ! R41 R(33,34) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,38) 111.3809 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.2853 -DE/DX = 0.0 ! ! A3 A(2,1,40) 111.1555 -DE/DX = 0.0 ! ! A4 A(38,1,39) 107.9318 -DE/DX = 0.0 ! ! A5 A(38,1,40) 107.7134 -DE/DX = 0.0 ! ! A6 A(39,1,40) 107.1823 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7338 -DE/DX = 0.0 ! ! A8 A(1,2,33) 121.3199 -DE/DX = 0.0 ! ! A9 A(3,2,33) 117.9458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.212 -DE/DX = 0.0 ! ! A11 A(2,3,37) 119.5112 -DE/DX = 0.0 ! ! A12 A(4,3,37) 119.2756 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2764 -DE/DX = 0.0 ! ! A14 A(3,4,36) 120.4187 -DE/DX = 0.0 ! ! A15 A(5,4,36) 119.3039 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.6849 -DE/DX = 0.0001 ! ! A17 A(4,5,32) 119.0517 -DE/DX = 0.0 ! ! A18 A(6,5,32) 120.2393 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 117.6807 -DE/DX = 0.0 ! ! A20 A(5,6,26) 123.2923 -DE/DX = -0.0001 ! ! A21 A(7,6,26) 118.9677 -DE/DX = 0.0 ! ! A22 A(6,7,8) 113.6853 -DE/DX = 0.0 ! ! A23 A(6,7,24) 107.9562 -DE/DX = 0.0 ! ! A24 A(6,7,25) 106.2396 -DE/DX = 0.0 ! ! A25 A(8,7,24) 110.0714 -DE/DX = 0.0 ! ! A26 A(8,7,25) 109.7281 -DE/DX = 0.0 ! ! A27 A(24,7,25) 109.0047 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.7983 -DE/DX = 0.0001 ! ! A29 A(7,8,13) 120.6598 -DE/DX = -0.0001 ! ! A30 A(9,8,13) 118.5413 -DE/DX = 0.0 ! ! A31 A(8,9,10) 120.5038 -DE/DX = 0.0 ! ! A32 A(8,9,22) 120.1995 -DE/DX = 0.0 ! ! A33 A(10,9,22) 119.2961 -DE/DX = 0.0 ! ! A34 A(9,10,11) 120.3592 -DE/DX = 0.0 ! ! A35 A(9,10,17) 113.8169 -DE/DX = 0.0 ! ! A36 A(11,10,17) 125.8236 -DE/DX = 0.0 ! ! A37 A(10,11,12) 119.2208 -DE/DX = 0.0 ! ! A38 A(10,11,16) 120.792 -DE/DX = 0.0 ! ! A39 A(12,11,16) 119.9864 -DE/DX = 0.0 ! ! A40 A(11,12,13) 120.4003 -DE/DX = 0.0 ! ! A41 A(11,12,15) 119.411 -DE/DX = 0.0 ! ! A42 A(13,12,15) 120.1869 -DE/DX = 0.0 ! ! A43 A(8,13,12) 120.9728 -DE/DX = 0.0 ! ! A44 A(8,13,14) 118.5058 -DE/DX = 0.0 ! ! A45 A(12,13,14) 120.521 -DE/DX = 0.0 ! ! A46 A(10,17,18) 118.2202 -DE/DX = -0.0001 ! ! A47 A(17,18,19) 106.0988 -DE/DX = 0.0 ! ! A48 A(17,18,20) 111.0645 -DE/DX = 0.0 ! ! A49 A(17,18,21) 111.0948 -DE/DX = 0.0 ! ! A50 A(19,18,20) 109.4954 -DE/DX = 0.0 ! ! A51 A(19,18,21) 109.4696 -DE/DX = 0.0 ! ! A52 A(20,18,21) 109.5479 -DE/DX = 0.0 ! ! A53 A(9,22,23) 107.6231 -DE/DX = 0.0 ! ! A54 A(6,26,27) 121.8025 -DE/DX = 0.0001 ! ! A55 A(6,26,28) 117.1749 -DE/DX = -0.0002 ! ! A56 A(27,26,28) 121.022 -DE/DX = 0.0001 ! ! A57 A(26,28,29) 112.392 -DE/DX = 0.0 ! ! A58 A(26,28,30) 110.4843 -DE/DX = 0.0 ! ! A59 A(26,28,31) 107.6171 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.3709 -DE/DX = 0.0 ! ! A61 A(29,28,31) 110.0962 -DE/DX = 0.0 ! ! A62 A(30,28,31) 108.8434 -DE/DX = 0.0 ! ! A63 A(5,32,33) 120.3344 -DE/DX = 0.0 ! ! A64 A(5,32,35) 119.3961 -DE/DX = 0.0 ! ! A65 A(33,32,35) 120.2692 -DE/DX = 0.0 ! ! A66 A(2,33,32) 121.1725 -DE/DX = 0.0 ! ! A67 A(2,33,34) 119.519 -DE/DX = 0.0 ! ! A68 A(32,33,34) 119.3084 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) -172.8564 -DE/DX = 0.0 ! ! D2 D(38,1,2,33) 7.4283 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) -52.3673 -DE/DX = 0.0 ! ! D4 D(39,1,2,33) 127.9174 -DE/DX = 0.0 ! ! D5 D(40,1,2,3) 67.0203 -DE/DX = 0.0 ! ! D6 D(40,1,2,33) -112.6951 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5922 -DE/DX = 0.0 ! ! D8 D(1,2,3,37) 0.817 -DE/DX = 0.0 ! ! D9 D(33,2,3,4) 0.1325 -DE/DX = 0.0 ! ! D10 D(33,2,3,37) -179.4582 -DE/DX = 0.0 ! ! D11 D(1,2,33,32) 179.322 -DE/DX = 0.0 ! ! D12 D(1,2,33,34) -0.6009 -DE/DX = 0.0 ! ! D13 D(3,2,33,32) -0.401 -DE/DX = 0.0 ! ! D14 D(3,2,33,34) 179.676 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.5747 -DE/DX = 0.0 ! ! D16 D(2,3,4,36) -179.0616 -DE/DX = 0.0 ! ! D17 D(37,3,4,5) -179.8336 -DE/DX = 0.0 ! ! D18 D(37,3,4,36) 0.5301 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -179.2221 -DE/DX = 0.0 ! ! D20 D(3,4,5,32) -1.0062 -DE/DX = 0.0 ! ! D21 D(36,4,5,6) 0.4182 -DE/DX = 0.0 ! ! D22 D(36,4,5,32) 178.6341 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 96.5758 -DE/DX = 0.0 ! ! D24 D(4,5,6,26) -80.5893 -DE/DX = 0.0 ! ! D25 D(32,5,6,7) -81.619 -DE/DX = 0.0 ! ! D26 D(32,5,6,26) 101.216 -DE/DX = 0.0 ! ! D27 D(4,5,32,33) 0.7414 -DE/DX = 0.0 ! ! D28 D(4,5,32,35) -179.4643 -DE/DX = 0.0 ! ! D29 D(6,5,32,33) 178.9655 -DE/DX = 0.0 ! ! D30 D(6,5,32,35) -1.2402 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -78.1502 -DE/DX = 0.0 ! ! D32 D(5,6,7,24) 44.2688 -DE/DX = 0.0 ! ! D33 D(5,6,7,25) 161.0729 -DE/DX = 0.0 ! ! D34 D(26,6,7,8) 99.1414 -DE/DX = 0.0 ! ! D35 D(26,6,7,24) -138.4396 -DE/DX = 0.0 ! ! D36 D(26,6,7,25) -21.6355 -DE/DX = 0.0 ! ! D37 D(5,6,26,27) 175.639 -DE/DX = 0.0 ! ! D38 D(5,6,26,28) -4.6426 -DE/DX = 0.0 ! ! D39 D(7,6,26,27) -1.4915 -DE/DX = 0.0 ! ! D40 D(7,6,26,28) 178.2269 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 109.8567 -DE/DX = 0.0 ! ! D42 D(6,7,8,13) -70.4132 -DE/DX = 0.0 ! ! D43 D(24,7,8,9) -11.388 -DE/DX = 0.0 ! ! D44 D(24,7,8,13) 168.342 -DE/DX = 0.0 ! ! D45 D(25,7,8,9) -131.345 -DE/DX = 0.0 ! ! D46 D(25,7,8,13) 48.385 -DE/DX = 0.0 ! ! D47 D(7,8,9,10) -179.9847 -DE/DX = 0.0 ! ! D48 D(7,8,9,22) 0.2998 -DE/DX = 0.0 ! ! D49 D(13,8,9,10) 0.2796 -DE/DX = 0.0 ! ! D50 D(13,8,9,22) -179.4358 -DE/DX = 0.0 ! ! D51 D(7,8,13,12) 179.7844 -DE/DX = 0.0 ! ! D52 D(7,8,13,14) -0.4544 -DE/DX = 0.0 ! ! D53 D(9,8,13,12) -0.4796 -DE/DX = 0.0 ! ! D54 D(9,8,13,14) 179.2816 -DE/DX = 0.0 ! ! D55 D(8,9,10,11) 0.1081 -DE/DX = 0.0 ! ! D56 D(8,9,10,17) 179.9373 -DE/DX = 0.0 ! ! D57 D(22,9,10,11) 179.8262 -DE/DX = 0.0 ! ! D58 D(22,9,10,17) -0.3447 -DE/DX = 0.0 ! ! D59 D(8,9,22,23) -179.519 -DE/DX = 0.0 ! ! D60 D(10,9,22,23) 0.762 -DE/DX = 0.0 ! ! D61 D(9,10,11,12) -0.3019 -DE/DX = 0.0 ! ! D62 D(9,10,11,16) -179.9788 -DE/DX = 0.0 ! ! D63 D(17,10,11,12) 179.8909 -DE/DX = 0.0 ! ! D64 D(17,10,11,16) 0.214 -DE/DX = 0.0 ! ! D65 D(9,10,17,18) 178.9822 -DE/DX = 0.0 ! ! D66 D(11,10,17,18) -1.1997 -DE/DX = 0.0 ! ! D67 D(10,11,12,13) 0.1047 -DE/DX = 0.0 ! ! D68 D(10,11,12,15) -179.4147 -DE/DX = 0.0 ! ! D69 D(16,11,12,13) 179.7843 -DE/DX = 0.0 ! ! D70 D(16,11,12,15) 0.2649 -DE/DX = 0.0 ! ! D71 D(11,12,13,8) 0.2912 -DE/DX = 0.0 ! ! D72 D(11,12,13,14) -179.4652 -DE/DX = 0.0 ! ! D73 D(15,12,13,8) 179.8068 -DE/DX = 0.0 ! ! D74 D(15,12,13,14) 0.0505 -DE/DX = 0.0 ! ! D75 D(10,17,18,19) -179.2837 -DE/DX = 0.0 ! ! D76 D(10,17,18,20) -60.3769 -DE/DX = 0.0 ! ! D77 D(10,17,18,21) 61.8239 -DE/DX = 0.0 ! ! D78 D(6,26,28,29) -46.0122 -DE/DX = 0.0 ! ! D79 D(6,26,28,30) 73.8962 -DE/DX = 0.0 ! ! D80 D(6,26,28,31) -167.3938 -DE/DX = 0.0 ! ! D81 D(27,26,28,29) 133.7086 -DE/DX = 0.0 ! ! D82 D(27,26,28,30) -106.3831 -DE/DX = 0.0 ! ! D83 D(27,26,28,31) 12.327 -DE/DX = 0.0 ! ! D84 D(5,32,33,2) -0.0365 -DE/DX = 0.0 ! ! D85 D(5,32,33,34) 179.8866 -DE/DX = 0.0 ! ! D86 D(35,32,33,2) -179.829 -DE/DX = 0.0 ! ! D87 D(35,32,33,34) 0.0941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745710 -0.580379 0.970349 2 6 0 1.027310 -0.410963 2.285407 3 6 0 1.273076 -1.281155 3.350626 4 6 0 0.611036 -1.139417 4.563112 5 6 0 -0.328063 -0.123977 4.736581 6 7 0 -1.004301 0.040584 5.989387 7 6 0 -0.463147 1.036686 6.935206 8 6 0 0.757306 0.556689 7.691819 9 6 0 2.013136 1.095200 7.432715 10 6 0 3.142570 0.644546 8.138925 11 6 0 3.018146 -0.344171 9.100995 12 6 0 1.756530 -0.883566 9.365645 13 6 0 0.644485 -0.436822 8.673166 14 1 0 -0.335660 -0.847429 8.882781 15 1 0 1.654228 -1.649938 10.123877 16 1 0 3.881878 -0.695685 9.648446 17 8 0 4.311774 1.268401 7.772668 18 6 0 5.508838 0.899606 8.443571 19 1 0 6.296971 1.514350 8.014164 20 1 0 5.435105 1.097764 9.516560 21 1 0 5.741406 -0.156779 8.281648 22 8 0 2.160265 2.074416 6.490467 23 1 0 3.098412 2.307468 6.454307 24 1 0 -0.223861 1.937566 6.373281 25 1 0 -1.266186 1.258780 7.636021 26 6 0 -2.086651 -0.718229 6.368273 27 8 0 -2.594904 -0.608683 7.475798 28 6 0 -2.635288 -1.700156 5.349680 29 1 0 -2.743321 -1.255173 4.360079 30 1 0 -1.968704 -2.559658 5.249752 31 1 0 -3.600976 -2.044855 5.711805 32 6 0 -0.574858 0.754956 3.686144 33 6 0 0.096093 0.610042 2.476759 34 1 0 -0.110419 1.303223 1.668724 35 1 0 -1.297488 1.551838 3.817905 36 1 0 0.822544 -1.812008 5.385330 37 1 0 1.998886 -2.078866 3.232526 38 1 0 1.535855 0.248398 0.292916 39 1 0 2.827993 -0.632346 1.113318 40 1 0 1.441090 -1.504314 0.470258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508038 0.000000 3 C 2.525903 1.397257 0.000000 4 C 3.808931 2.427318 1.388708 0.000000 5 C 4.323580 2.815609 2.413210 1.393958 0.000000 6 N 5.756639 4.248624 3.727801 2.456822 1.433143 7 C 6.563038 5.092915 4.608262 3.393541 2.489846 8 C 6.888252 5.498959 4.742325 3.561878 3.220988 9 C 6.681411 5.452996 4.781026 3.897950 3.773160 10 C 7.405413 6.312852 5.489184 4.730499 4.920555 11 C 8.233000 7.100713 6.081937 5.197977 5.503971 12 C 8.400776 7.133365 6.047501 4.943879 5.133297 13 C 7.782460 6.399272 5.425630 4.169808 4.066991 14 H 8.185964 6.750818 5.777621 4.431820 4.208850 15 H 9.216257 7.960509 6.793983 5.680756 5.939780 16 H 8.937890 7.902150 6.841869 6.062667 6.494372 17 O 7.501614 6.611959 5.940403 5.458415 5.717047 18 C 8.497089 7.728174 6.973915 6.572978 6.989915 19 H 8.643911 8.018405 7.402902 7.161152 7.570848 20 H 9.458622 8.602005 7.810281 7.267274 7.586498 21 H 8.342668 7.631659 6.748717 6.412003 7.029013 22 O 6.139339 5.014302 4.680338 4.055062 3.755106 23 H 6.343757 5.390646 5.083592 4.652384 4.539079 24 H 6.277812 4.877677 4.662342 3.666277 2.634313 25 H 7.542228 6.056173 5.591398 4.326439 3.346467 26 C 6.621449 5.144022 4.550918 3.273152 2.471475 27 O 7.820652 6.332431 5.694782 4.363882 3.588428 28 C 6.294886 4.946354 4.409886 3.386996 2.860685 29 H 5.665423 4.385729 4.141391 3.362490 2.693480 30 H 6.002308 4.730785 3.968676 3.023841 2.981206 31 H 7.294734 5.985886 5.469441 4.458740 3.918264 32 C 3.813620 2.426597 2.770052 2.400848 1.391707 33 C 2.531326 1.395074 2.392815 2.771037 2.413605 34 H 2.735123 2.147826 3.379625 3.855447 3.390578 35 H 4.681450 3.406732 3.853829 3.382403 2.142920 36 H 4.675596 3.407988 2.150536 1.083123 2.143413 37 H 2.725253 2.150092 1.084937 2.139895 3.390938 38 H 1.090791 2.159489 3.429019 4.584310 4.833116 39 H 1.092921 2.159922 2.800761 4.131960 4.831890 40 H 1.093866 2.159027 2.893881 4.192087 4.820451 6 7 8 9 10 6 N 0.000000 7 C 1.476360 0.000000 8 C 2.503577 1.514056 0.000000 9 C 3.507183 2.526443 1.390768 0.000000 10 C 4.709758 3.821506 2.428396 1.406216 0.000000 11 C 5.100021 4.326293 2.812245 2.421774 1.385143 12 C 4.458179 3.810691 2.423732 2.778053 2.400224 13 C 3.185762 2.533491 1.401011 2.399794 2.774022 14 H 3.099578 2.712783 2.141147 3.375402 3.857123 15 H 5.198043 4.676413 3.404199 3.860951 3.379328 16 H 6.148622 5.407590 3.893556 3.407188 2.149756 17 O 5.740059 4.853340 3.625923 2.330087 1.374910 18 C 7.012982 6.161052 4.822840 3.644177 2.399393 19 H 7.718826 6.862326 5.631067 4.343388 3.274503 20 H 7.417852 6.438672 5.050173 4.006531 2.712748 21 H 7.127270 6.460166 5.069338 4.023448 2.723314 22 O 3.795001 2.856041 2.390615 1.366874 2.393087 23 H 4.710326 3.811936 3.174499 1.898606 2.367530 24 H 2.086864 1.088395 2.146638 2.614600 4.015253 25 H 2.064943 1.088732 2.142560 3.289687 4.479657 26 C 1.375077 2.457011 3.386042 4.607582 5.686574 27 O 2.271780 2.746610 3.555569 4.913156 5.910071 28 C 2.469721 3.836977 4.699858 5.810413 6.830898 29 H 2.712531 4.133169 5.161175 6.131005 7.247919 30 H 2.870260 4.247487 4.806916 5.829096 6.688749 31 H 3.341980 4.564929 5.448221 6.658808 7.655012 32 C 2.449423 3.263166 4.226039 4.566210 5.801614 33 C 3.724742 4.513593 5.257081 5.335910 6.429801 34 H 4.589271 5.285007 6.130900 6.146248 7.271816 35 H 2.661800 3.267885 4.496633 4.922967 6.261670 36 H 2.671019 3.488577 3.306792 3.749820 4.358838 37 H 4.594723 5.429374 5.326628 5.264645 5.726931 38 H 6.240621 6.981219 7.446136 7.205664 8.018623 39 H 6.238217 6.892869 6.998444 6.601756 7.147626 40 H 6.231166 7.202663 7.540971 7.453893 8.143776 11 12 13 14 15 11 C 0.000000 12 C 1.397376 0.000000 13 C 2.413687 1.384107 0.000000 14 H 3.398367 2.147492 1.083154 0.000000 15 H 2.147461 1.082916 2.143780 2.478707 0.000000 16 H 1.081341 2.152296 3.391002 4.289160 2.469627 17 O 2.457298 3.701055 4.143391 5.225680 4.594283 18 C 2.860548 4.255554 5.049820 6.115815 4.917482 19 H 3.922499 5.309624 6.015975 7.093961 6.001556 20 H 2.844919 4.180951 5.100618 6.122677 4.713144 21 H 2.850016 4.193149 5.119600 6.145656 4.725289 22 O 3.660653 4.144793 3.656238 4.526587 5.227672 23 H 3.747345 4.523189 4.298397 5.257729 5.586813 24 H 4.812209 4.564535 3.417779 3.750505 5.519454 25 H 4.803238 4.088772 2.757063 2.618474 4.814445 26 C 5.802296 4.876640 3.584805 3.066825 5.382083 27 O 5.849578 4.752059 3.457871 2.672226 5.113869 28 C 6.918986 6.006901 4.837198 4.300958 6.418366 29 H 7.516695 6.741102 5.545237 5.139837 7.260554 30 H 6.679006 5.798899 4.801557 4.335604 6.140873 31 H 7.628349 6.588021 5.420274 4.706508 6.873100 32 C 6.590779 6.354279 5.270438 5.443335 7.224731 33 C 7.302700 7.241870 6.308099 6.583902 8.124882 34 H 8.230461 8.216456 7.256710 7.531180 9.128239 35 H 7.080296 6.784957 5.594603 5.686349 7.663503 36 H 4.558660 4.192523 3.568292 3.808414 4.813709 37 H 6.203788 6.253210 5.842197 6.236339 6.913283 38 H 8.951568 9.145734 8.455333 8.859412 10.013265 39 H 7.995134 8.325385 7.871291 8.391634 9.143489 40 H 8.850009 8.922598 8.310344 8.623160 9.657070 16 17 18 19 20 16 H 0.000000 17 O 2.749725 0.000000 18 C 2.577533 1.420944 0.000000 19 H 3.658936 2.014899 1.087867 0.000000 20 H 2.376208 2.081381 1.093622 1.781447 0.000000 21 H 2.369894 2.081837 1.093735 1.781256 1.786815 22 O 4.539851 2.631101 4.050646 4.443834 4.564610 23 H 4.453681 2.071228 3.427740 3.645953 4.037439 24 H 5.875186 4.793543 6.182823 6.737422 6.527585 25 H 5.862794 5.579642 6.832429 7.576916 6.962015 26 C 6.810535 6.845354 8.038390 8.830543 8.353823 27 O 6.832033 7.163364 8.299528 9.157650 8.459180 28 C 7.871582 7.933781 9.091629 9.859908 9.503815 29 H 8.495477 8.233381 9.456010 10.136542 9.950491 30 H 7.553291 7.775831 8.836324 9.620857 9.295094 31 H 8.562156 8.822496 9.955959 10.767458 10.295775 32 C 7.583924 6.390812 7.724338 8.156622 8.380390 33 C 8.214024 6.800887 8.061297 8.362507 8.848827 34 H 9.143853 7.537583 8.811216 9.020191 9.611639 35 H 8.116182 6.869084 8.255197 8.676740 8.832252 36 H 5.364687 5.230969 6.218283 6.924218 6.841751 37 H 6.828095 6.096437 6.953133 7.365379 7.835028 38 H 9.691288 8.043185 9.090756 9.159068 10.049935 39 H 8.600180 7.082470 7.954019 8.016470 8.966872 40 H 9.531552 8.321898 9.268179 9.465857 10.225388 21 22 23 24 25 21 H 0.000000 22 O 4.583790 0.000000 23 H 4.049334 0.967337 0.000000 24 H 6.603980 2.390924 3.343784 0.000000 25 H 7.178230 3.703799 4.641757 1.772485 0.000000 26 C 8.078039 5.084299 6.003926 3.243958 2.487752 27 O 8.387352 5.548111 6.477749 3.649764 2.297517 28 C 9.008188 6.208553 7.082131 4.482830 3.982097 29 H 9.411470 6.298403 7.155701 4.538089 4.385622 30 H 8.626240 6.329487 7.128502 4.952961 4.557223 31 H 9.871627 7.125069 8.023455 5.263282 4.479716 32 C 7.864166 4.133534 4.854476 2.956767 4.041447 33 C 8.133531 4.745003 5.264605 4.128871 5.375374 34 H 8.950209 5.385161 5.848668 4.748486 6.078356 35 H 8.508255 4.401333 5.181268 2.798466 3.829474 36 H 5.943370 4.256186 4.826218 4.016257 4.342596 37 H 6.572253 5.281096 5.552365 5.562074 6.418048 38 H 9.037183 6.491060 6.681624 6.551391 7.924234 39 H 7.752361 6.056909 6.102606 6.601929 7.929962 40 H 9.018115 7.040415 7.285963 7.033085 8.143230 26 27 28 29 30 26 C 0.000000 27 O 1.223491 0.000000 28 C 1.517470 2.390255 0.000000 29 H 2.179993 3.185542 1.090409 0.000000 30 H 2.157745 3.025510 1.092275 1.758759 0.000000 31 H 2.117562 2.487256 1.087430 1.785030 1.772802 32 C 3.413152 4.505726 3.611136 3.032662 3.921013 33 C 4.655380 5.806647 4.588152 3.884353 4.690403 34 H 5.484298 6.599254 5.380027 4.552028 5.585592 35 H 3.504335 4.441995 3.835559 3.203700 4.405124 36 H 3.259746 4.182941 3.459824 3.751879 2.892823 37 H 5.326899 6.424149 5.108946 4.943518 4.476843 38 H 7.139109 8.330159 6.838579 6.092117 6.688597 39 H 7.195530 8.359995 6.995314 6.478342 6.620643 40 H 6.917332 8.134432 6.361130 5.718573 5.965233 31 32 33 34 35 31 H 0.000000 32 C 4.593434 0.000000 33 C 5.584113 1.390607 0.000000 34 H 6.303976 2.141561 1.084466 0.000000 35 H 4.672164 1.083778 2.151213 2.467777 0.000000 36 H 4.441658 3.380720 3.854069 4.938446 4.273969 37 H 6.124249 3.854929 3.379650 4.281725 4.938700 38 H 7.810915 4.028115 2.640619 2.390757 4.706626 39 H 8.029502 4.485915 3.296328 3.562186 5.394909 40 H 7.293039 4.417044 3.210228 3.424291 5.295905 36 37 38 39 40 36 H 0.000000 37 H 2.467703 0.000000 38 H 5.539563 3.777812 0.000000 39 H 4.864516 2.696457 1.765896 0.000000 40 H 4.963387 2.875999 1.764208 1.759931 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619957 3.654498 0.630702 2 6 0 2.980302 2.319853 0.341322 3 6 0 2.140990 1.712054 1.278586 4 6 0 1.553458 0.479385 1.025914 5 6 0 1.802522 -0.185156 -0.173865 6 7 0 1.187788 -1.449810 -0.450727 7 6 0 -0.045136 -1.449915 -1.262846 8 6 0 -1.283681 -1.051907 -0.488273 9 6 0 -1.913254 0.164771 -0.728207 10 6 0 -3.063098 0.528336 -0.004934 11 6 0 -3.582052 -0.321190 0.958193 12 6 0 -2.953277 -1.545887 1.197819 13 6 0 -1.823898 -1.905112 0.482829 14 1 0 -1.339981 -2.857652 0.660912 15 1 0 -3.361924 -2.216581 1.943396 16 1 0 -4.466056 -0.048819 1.518238 17 8 0 -3.571224 1.758027 -0.351407 18 6 0 -4.746999 2.208913 0.306876 19 1 0 -4.978197 3.181864 -0.121337 20 1 0 -5.582351 1.525190 0.131606 21 1 0 -4.579982 2.314448 1.382620 22 8 0 -1.421775 1.018078 -1.676184 23 1 0 -1.987790 1.802471 -1.685854 24 1 0 0.105118 -0.772068 -2.101029 25 1 0 -0.159328 -2.463767 -1.642850 26 6 0 1.657158 -2.642399 0.047529 27 8 0 1.066705 -3.697184 -0.141482 28 6 0 2.949502 -2.601021 0.841790 29 1 0 3.718934 -2.003215 0.352308 30 1 0 2.777678 -2.166354 1.829011 31 1 0 3.293594 -3.625302 0.964068 32 6 0 2.629326 0.414201 -1.119390 33 6 0 3.209670 1.651319 -0.861460 34 1 0 3.852685 2.102307 -1.609262 35 1 0 2.819737 -0.093554 -2.057741 36 1 0 0.892855 0.026916 1.755319 37 1 0 1.938067 2.213731 2.218922 38 1 0 4.139273 4.044912 -0.245491 39 1 0 2.875179 4.393246 0.937353 40 1 0 4.349391 3.575067 1.441971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902544 0.2304835 0.1661188 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17171 -19.15297 -19.07941 -14.34033 -10.26632 Alpha occ. eigenvalues -- -10.23733 -10.23563 -10.23271 -10.21430 -10.20103 Alpha occ. eigenvalues -- -10.19098 -10.18131 -10.18058 -10.17957 -10.17913 Alpha occ. eigenvalues -- -10.17664 -10.17610 -10.17453 -10.16825 -10.16557 Alpha occ. eigenvalues -- -10.16346 -1.08964 -1.05683 -1.03370 -0.94173 Alpha occ. eigenvalues -- -0.86521 -0.85586 -0.78623 -0.77226 -0.75878 Alpha occ. eigenvalues -- -0.75809 -0.73679 -0.70749 -0.70012 -0.67733 Alpha occ. eigenvalues -- -0.62370 -0.61763 -0.60895 -0.59927 -0.56265 Alpha occ. eigenvalues -- -0.55870 -0.52766 -0.50706 -0.49780 -0.48775 Alpha occ. eigenvalues -- -0.48629 -0.47921 -0.47037 -0.46093 -0.45040 Alpha occ. eigenvalues -- -0.44731 -0.44154 -0.43173 -0.43052 -0.42998 Alpha occ. eigenvalues -- -0.41905 -0.40453 -0.40015 -0.39751 -0.39699 Alpha occ. eigenvalues -- -0.39001 -0.37305 -0.36803 -0.36326 -0.36167 Alpha occ. eigenvalues -- -0.35476 -0.35384 -0.35102 -0.34428 -0.32763 Alpha occ. eigenvalues -- -0.26702 -0.26559 -0.25120 -0.24657 -0.23507 Alpha occ. eigenvalues -- -0.21814 Alpha virt. eigenvalues -- -0.02757 -0.02237 -0.01031 -0.00646 -0.00017 Alpha virt. eigenvalues -- 0.00286 0.00611 0.01375 0.01619 0.02107 Alpha virt. eigenvalues -- 0.02533 0.02883 0.03479 0.03986 0.04194 Alpha virt. eigenvalues -- 0.04653 0.04893 0.05074 0.05660 0.06272 Alpha virt. eigenvalues -- 0.06734 0.06835 0.07403 0.07845 0.08337 Alpha virt. eigenvalues -- 0.08457 0.08864 0.09344 0.09660 0.09793 Alpha virt. eigenvalues -- 0.10503 0.10772 0.11166 0.12004 0.12164 Alpha virt. eigenvalues -- 0.12508 0.12643 0.13067 0.13142 0.13718 Alpha virt. eigenvalues -- 0.14017 0.14321 0.14706 0.14938 0.15083 Alpha virt. eigenvalues -- 0.15246 0.16044 0.16241 0.16524 0.17357 Alpha virt. eigenvalues -- 0.17411 0.17767 0.17853 0.18297 0.18323 Alpha virt. eigenvalues -- 0.18596 0.18894 0.19218 0.19511 0.19640 Alpha virt. eigenvalues -- 0.19703 0.20068 0.20300 0.20522 0.20822 Alpha virt. eigenvalues -- 0.21150 0.21439 0.21733 0.21838 0.22040 Alpha virt. eigenvalues -- 0.22414 0.22670 0.22977 0.23211 0.23452 Alpha virt. eigenvalues -- 0.23830 0.23915 0.24211 0.24945 0.25133 Alpha virt. eigenvalues -- 0.25432 0.25644 0.26077 0.26493 0.26886 Alpha virt. eigenvalues -- 0.27511 0.27591 0.27664 0.27738 0.28386 Alpha virt. eigenvalues -- 0.28591 0.29014 0.29355 0.29722 0.30595 Alpha virt. eigenvalues -- 0.30794 0.30967 0.31365 0.31535 0.32431 Alpha virt. eigenvalues -- 0.32874 0.33669 0.33750 0.34337 0.34895 Alpha virt. eigenvalues -- 0.35331 0.35753 0.35953 0.36150 0.36386 Alpha virt. eigenvalues -- 0.37096 0.37507 0.38344 0.38981 0.39458 Alpha virt. eigenvalues -- 0.40071 0.40561 0.41263 0.42096 0.42367 Alpha virt. eigenvalues -- 0.42679 0.43309 0.44052 0.44946 0.45623 Alpha virt. eigenvalues -- 0.46065 0.46678 0.47023 0.48231 0.48521 Alpha virt. eigenvalues -- 0.49575 0.50174 0.50438 0.51002 0.51395 Alpha virt. eigenvalues -- 0.52718 0.52887 0.53255 0.53724 0.53996 Alpha virt. eigenvalues -- 0.54347 0.54713 0.55103 0.55489 0.56299 Alpha virt. eigenvalues -- 0.56764 0.57278 0.57912 0.58039 0.58426 Alpha virt. eigenvalues -- 0.58638 0.59139 0.59556 0.60129 0.60607 Alpha virt. eigenvalues -- 0.61509 0.62332 0.62477 0.62862 0.63199 Alpha virt. eigenvalues -- 0.64047 0.64528 0.64804 0.65912 0.65990 Alpha virt. eigenvalues -- 0.66360 0.66674 0.66858 0.67414 0.67752 Alpha virt. eigenvalues -- 0.67909 0.68603 0.68938 0.69157 0.69886 Alpha virt. eigenvalues -- 0.70336 0.70656 0.71488 0.71777 0.72034 Alpha virt. eigenvalues -- 0.72576 0.73082 0.73515 0.73956 0.74363 Alpha virt. eigenvalues -- 0.74473 0.75295 0.75761 0.76264 0.76538 Alpha virt. eigenvalues -- 0.77160 0.78129 0.78735 0.79154 0.79451 Alpha virt. eigenvalues -- 0.79557 0.80254 0.80612 0.81152 0.81267 Alpha virt. eigenvalues -- 0.81415 0.82044 0.83419 0.83866 0.84004 Alpha virt. eigenvalues -- 0.84892 0.85195 0.85920 0.86171 0.86513 Alpha virt. eigenvalues -- 0.86839 0.87396 0.88466 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0.108151 0.049809 0.025079 -0.000047 0.000838 13 C -0.072509 -0.047329 0.004293 -0.045618 0.000556 0.000944 14 H 0.003618 0.004588 0.000526 0.002074 -0.000004 -0.000064 15 H -0.000032 0.000294 -0.000006 -0.000048 -0.000000 -0.000001 16 H -0.000001 -0.000041 0.000000 -0.000021 0.000000 0.000000 17 O 0.000005 0.000219 -0.000000 0.000069 -0.000000 -0.000000 18 C -0.000055 -0.000667 -0.000009 -0.000082 0.000000 -0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 0.000012 -0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000013 0.000000 0.000001 -0.000000 -0.000000 22 O 0.000420 0.001553 0.000078 -0.000717 0.000006 -0.000006 23 H 0.000006 0.000067 -0.000003 0.000039 0.000000 -0.000000 24 H -0.024983 0.016956 0.002973 0.004162 -0.000022 -0.000016 25 H 0.523122 0.008853 0.009343 0.005806 -0.000030 -0.000084 26 C 0.008853 5.441231 0.444329 -0.264204 -0.057500 -0.039901 27 O 0.009343 0.444329 8.197602 -0.027426 0.004656 0.000753 28 C 0.005806 -0.264204 -0.027426 5.785322 0.421306 0.390063 29 H -0.000030 -0.057500 0.004656 0.421306 0.539249 -0.029461 30 H -0.000084 -0.039901 0.000753 0.390063 -0.029461 0.542291 31 H -0.000085 -0.035515 0.000811 0.423421 -0.024373 -0.023964 32 C -0.001075 0.014138 0.006077 -0.013039 0.002707 -0.004752 33 C -0.000937 0.048250 -0.004736 -0.014297 0.015925 -0.005144 34 H -0.000001 0.001018 0.000000 -0.000546 0.000039 0.000001 35 H -0.000242 0.003020 -0.000177 -0.002906 -0.000014 0.000073 36 H -0.000100 0.014202 -0.000719 -0.013252 0.000475 -0.000530 37 H -0.000001 0.000451 0.000006 -0.000034 -0.000014 0.000054 38 H -0.000000 -0.000051 -0.000000 0.000041 -0.000000 0.000000 39 H 0.000000 -0.000051 -0.000000 0.000115 0.000001 0.000000 40 H -0.000000 0.000146 0.000000 -0.000300 -0.000005 -0.000001 31 32 33 34 35 36 1 C -0.000022 0.091887 0.027611 0.003389 0.002391 0.001422 2 C -0.001158 -0.144157 0.303583 -0.084034 0.009059 0.006285 3 C 0.002305 -0.182481 -0.215938 0.015799 0.007757 -0.013077 4 C 0.000967 0.021273 -0.706997 -0.008128 0.008253 0.355504 5 C -0.027616 0.042323 -0.880405 0.008352 -0.060565 -0.077122 6 N 0.007084 0.067031 0.211963 0.000616 0.016546 0.025349 7 C 0.005331 -0.058491 0.140982 0.001401 -0.004255 0.027621 8 C -0.003376 -0.008260 -0.021578 0.000346 0.001232 -0.041870 9 C -0.000542 -0.046768 -0.152124 -0.000714 0.006547 0.001045 10 C -0.000028 -0.049818 -0.056455 -0.000142 0.001022 0.000836 11 C 0.000025 -0.006444 -0.002658 -0.000020 0.000099 -0.003244 12 C 0.000505 0.037187 0.017344 0.000017 -0.000217 0.009473 13 C 0.001445 0.051854 0.097890 0.000145 -0.001863 0.016070 14 H 0.000009 0.000755 0.000357 -0.000000 0.000000 0.000062 15 H 0.000000 0.000041 0.000003 -0.000000 -0.000000 -0.000012 16 H 0.000000 0.000009 0.000009 -0.000000 0.000000 0.000005 17 O 0.000000 -0.000509 0.000024 -0.000000 0.000000 0.000091 18 C 0.000000 -0.000352 -0.000125 0.000001 -0.000001 0.000006 19 H 0.000000 -0.000004 0.000001 0.000000 -0.000000 -0.000000 20 H -0.000000 0.000009 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 -0.000012 -0.000002 0.000000 -0.000000 -0.000004 22 O 0.000000 0.002913 0.007299 -0.000001 -0.000190 0.001022 23 H 0.000000 -0.001443 0.000118 0.000002 -0.000004 0.000031 24 H 0.000021 0.019704 0.013888 0.000030 0.001020 0.000237 25 H -0.000085 -0.001075 -0.000937 -0.000001 -0.000242 -0.000100 26 C -0.035515 0.014138 0.048250 0.001018 0.003020 0.014202 27 O 0.000811 0.006077 -0.004736 0.000000 -0.000177 -0.000719 28 C 0.423421 -0.013039 -0.014297 -0.000546 -0.002906 -0.013252 29 H -0.024373 0.002707 0.015925 0.000039 -0.000014 0.000475 30 H -0.023964 -0.004752 -0.005144 0.000001 0.000073 -0.000530 31 H 0.523735 0.004371 0.001721 0.000000 -0.000003 0.000036 32 C 0.004371 5.708130 0.173600 0.004852 0.394342 0.011422 33 C 0.001721 0.173600 6.877222 0.388641 -0.037382 0.017504 34 H 0.000000 0.004852 0.388641 0.590231 -0.006621 0.000115 35 H -0.000003 0.394342 -0.037382 -0.006621 0.568493 -0.000388 36 H 0.000036 0.011422 0.017504 0.000115 -0.000388 0.560750 37 H -0.000001 -0.001985 0.024190 -0.000498 0.000106 -0.006537 38 H -0.000000 0.021272 -0.009942 0.005253 -0.000055 0.000022 39 H -0.000000 -0.007490 0.004054 -0.000031 0.000024 -0.000011 40 H 0.000000 0.004220 0.007128 0.000221 0.000012 -0.000013 37 38 39 40 1 C 0.002155 0.459206 0.404847 0.390510 2 C -0.073232 -0.114416 -0.027473 -0.006782 3 C 0.354036 0.010784 -0.023866 -0.030967 4 C 0.009850 0.001797 0.008109 -0.005996 5 C 0.017011 0.000029 0.003354 -0.000486 6 N -0.000102 -0.000005 -0.000005 -0.000039 7 C -0.000839 -0.000011 -0.000277 0.000170 8 C 0.000343 -0.000070 0.000211 -0.000118 9 C -0.000409 0.000092 0.000065 0.000018 10 C 0.001041 0.000002 -0.000119 0.000044 11 C 0.000382 -0.000001 0.000006 -0.000001 12 C -0.000342 0.000001 -0.000001 0.000001 13 C 0.000014 -0.000017 0.000008 -0.000016 14 H -0.000001 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 O 0.000001 0.000000 0.000000 -0.000000 18 C 0.000002 0.000000 -0.000002 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 O -0.000042 -0.000001 -0.000016 0.000003 23 H -0.000001 0.000000 -0.000000 -0.000000 24 H -0.000007 -0.000000 0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 -0.000000 26 C 0.000451 -0.000051 -0.000051 0.000146 27 O 0.000006 -0.000000 -0.000000 0.000000 28 C -0.000034 0.000041 0.000115 -0.000300 29 H -0.000014 -0.000000 0.000001 -0.000005 30 H 0.000054 0.000000 0.000000 -0.000001 31 H -0.000001 -0.000000 -0.000000 0.000000 32 C -0.001985 0.021272 -0.007490 0.004220 33 C 0.024190 -0.009942 0.004054 0.007128 34 H -0.000498 0.005253 -0.000031 0.000221 35 H 0.000106 -0.000055 0.000024 0.000012 36 H -0.006537 0.000022 -0.000011 -0.000013 37 H 0.589673 -0.000092 0.002157 0.001283 38 H -0.000092 0.560071 -0.024883 -0.026314 39 H 0.002157 -0.024883 0.566090 -0.037528 40 H 0.001283 -0.026314 -0.037528 0.564841 Mulliken charges: 1 1 C -0.533431 2 C 0.400715 3 C -0.146886 4 C -0.100048 5 C -0.218576 6 N 0.181082 7 C -0.498632 8 C 1.208454 9 C 0.040066 10 C 0.167741 11 C 0.040132 12 C -0.474103 13 C -0.563997 14 H 0.130102 15 H 0.081698 16 H 0.085949 17 O -0.552936 18 C -0.129509 19 H 0.138517 20 H 0.139658 21 H 0.137473 22 O -0.479454 23 H 0.316936 24 H 0.148589 25 H 0.174320 26 C 0.571050 27 O -0.497416 28 C -0.529741 29 H 0.143688 30 H 0.143480 31 H 0.144895 32 C -0.153035 33 C -0.270585 34 H 0.080268 35 H 0.094890 36 H 0.107293 37 H 0.081381 38 H 0.117289 39 H 0.132713 40 H 0.139971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143459 2 C 0.400715 3 C -0.065505 4 C 0.007245 5 C -0.218576 6 N 0.181082 7 C -0.175722 8 C 1.208454 9 C 0.040066 10 C 0.167741 11 C 0.126081 12 C -0.392405 13 C -0.433895 17 O -0.552936 18 C 0.286139 22 O -0.162519 26 C 0.571050 27 O -0.497416 28 C -0.097679 32 C -0.058145 33 C -0.190317 Electronic spatial extent (au): = 6768.0603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9296 Y= 5.3433 Z= 1.3408 Tot= 5.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.4666 YY= -133.0320 ZZ= -120.7612 XY= -2.6753 XZ= -4.5285 YZ= -0.7876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.6200 YY= -13.9454 ZZ= -1.6746 XY= -2.6753 XZ= -4.5285 YZ= -0.7876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.4555 YYY= 105.4631 ZZZ= -7.9734 XYY= -21.0604 XXY= 49.6796 XXZ= 10.0749 XZZ= 1.0307 YZZ= 0.8389 YYZ= 7.1231 XYZ= 0.1269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5028.3888 YYYY= -3247.1903 ZZZZ= -752.5327 XXXY= -240.8388 XXXZ= -106.9852 YYYX= -15.4526 YYYZ= -39.4793 ZZZX= -1.3357 ZZZY= -2.0371 XXYY= -1248.5601 XXZZ= -997.3241 YYZZ= -592.0325 XXYZ= -22.1639 YYXZ= 16.6624 ZZXY= -12.0063 N-N= 1.660217526537D+03 E-N=-5.511491158202D+03 KE= 9.361083898969D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C17H19N1O3\BESSELMAN\16 -Mar-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C17H19 O3N\\0,1\C,1.7457102968,-0.5803786958,0.9703492483\C,1.02730977,-0.410 9629825,2.2854067916\C,1.2730764003,-1.28115535,3.3506255143\C,0.61103 6403,-1.1394171319,4.5631121879\C,-0.3280627402,-0.1239769431,4.736581 315\N,-1.0043006034,0.0405843684,5.9893866308\C,-0.4631470406,1.036685 5389,6.9352058687\C,0.757306231,0.5566887094,7.6918190636\C,2.01313577 23,1.0951995148,7.4327150741\C,3.1425703775,0.6445461929,8.1389247937\ C,3.0181459052,-0.3441713764,9.1009946593\C,1.75653032,-0.8835657356,9 .36564521\C,0.644485431,-0.4368215068,8.6731657036\H,-0.3356595964,-0. 8474289628,8.8827814466\H,1.6542276596,-1.6499376981,10.1238769244\H,3 .8818781569,-0.6956852215,9.6484461795\O,4.3117744177,1.2684007371,7.7 726681171\C,5.5088383793,0.8996061305,8.4435708431\H,6.2969712753,1.51 43502546,8.0141641366\H,5.4351048722,1.0977638385,9.5165604862\H,5.741 405917,-0.1567790146,8.2816483593\O,2.1602654282,2.0744163685,6.490466 6681\H,3.0984123358,2.3074684799,6.4543069138\H,-0.2238605146,1.937566 2449,6.3732809652\H,-1.266185504,1.2587797965,7.6360208335\C,-2.086651 2042,-0.7182290331,6.3682734098\O,-2.5949041481,-0.6086830733,7.475797 5136\C,-2.6352881319,-1.7001564974,5.3496801239\H,-2.7433213957,-1.255 1730643,4.3600790582\H,-1.9687035534,-2.5596580932,5.2497520269\H,-3.6 00975725,-2.0448553245,5.7118046574\C,-0.5748582566,0.7549561922,3.686 1441677\C,0.0960927813,0.6100421832,2.476758646\H,-0.1104194178,1.3032 227068,1.6687235325\H,-1.2974880118,1.5518376527,3.8179047706\H,0.8225 435712,-1.8120081733,5.3853298194\H,1.9988856988,-2.0788660392,3.23252 5962\H,1.5358549504,0.2483977482,0.2929161149\H,2.8279928577,-0.632346 0589,1.1133183902\H,1.4410896333,-1.504314417,0.4702576406\\Version=ES 64L-G16RevC.01\State=1-A\HF=-939.9652886\RMSD=3.413e-09\RMSF=7.016e-05 \Dipole=1.9612985,-0.1063447,-0.9865716\Quadrupole=0.3642868,-1.930447 3,1.5661605,-0.818647,11.563075,-0.2427143\PG=C01 [X(C17H19N1O3)]\\@ The archive entry for this job was punched. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 1 days 7 hours 6 minutes 31.7 seconds. Elapsed time: 1 days 7 hours 12 minutes 24.0 seconds. File lengths (MBytes): RWF= 314 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 16 03:48:41 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.chk" --------- C17H19O3N --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,1.7457102968,-0.5803786958,0.9703492483 C,0,1.02730977,-0.4109629825,2.2854067916 C,0,1.2730764003,-1.28115535,3.3506255143 C,0,0.611036403,-1.1394171319,4.5631121879 C,0,-0.3280627402,-0.1239769431,4.736581315 N,0,-1.0043006034,0.0405843684,5.9893866308 C,0,-0.4631470406,1.0366855389,6.9352058687 C,0,0.757306231,0.5566887094,7.6918190636 C,0,2.0131357723,1.0951995148,7.4327150741 C,0,3.1425703775,0.6445461929,8.1389247937 C,0,3.0181459052,-0.3441713764,9.1009946593 C,0,1.75653032,-0.8835657356,9.36564521 C,0,0.644485431,-0.4368215068,8.6731657036 H,0,-0.3356595964,-0.8474289628,8.8827814466 H,0,1.6542276596,-1.6499376981,10.1238769244 H,0,3.8818781569,-0.6956852215,9.6484461795 O,0,4.3117744177,1.2684007371,7.7726681171 C,0,5.5088383793,0.8996061305,8.4435708431 H,0,6.2969712753,1.5143502546,8.0141641366 H,0,5.4351048722,1.0977638385,9.5165604862 H,0,5.741405917,-0.1567790146,8.2816483593 O,0,2.1602654282,2.0744163685,6.4904666681 H,0,3.0984123358,2.3074684799,6.4543069138 H,0,-0.2238605146,1.9375662449,6.3732809652 H,0,-1.266185504,1.2587797965,7.6360208335 C,0,-2.0866512042,-0.7182290331,6.3682734098 O,0,-2.5949041481,-0.6086830733,7.4757975136 C,0,-2.6352881319,-1.7001564974,5.3496801239 H,0,-2.7433213957,-1.2551730643,4.3600790582 H,0,-1.9687035534,-2.5596580932,5.2497520269 H,0,-3.600975725,-2.0448553245,5.7118046574 C,0,-0.5748582566,0.7549561922,3.6861441677 C,0,0.0960927813,0.6100421832,2.476758646 H,0,-0.1104194178,1.3032227068,1.6687235325 H,0,-1.2974880118,1.5518376527,3.8179047706 H,0,0.8225435712,-1.8120081733,5.3853298194 H,0,1.9988856988,-2.0788660392,3.232525962 H,0,1.5358549504,0.2483977482,0.2929161149 H,0,2.8279928577,-0.6323460589,1.1133183902 H,0,1.4410896333,-1.504314417,0.4702576406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 calculate D2E/DX2 analytically ! ! R2 R(1,38) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3973 calculate D2E/DX2 analytically ! ! R6 R(2,33) 1.3951 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(3,37) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.394 calculate D2E/DX2 analytically ! ! R10 R(4,36) 1.0831 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4331 calculate D2E/DX2 analytically ! ! R12 R(5,32) 1.3917 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4764 calculate D2E/DX2 analytically ! ! R14 R(6,26) 1.3751 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5141 calculate D2E/DX2 analytically ! ! R16 R(7,24) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(7,25) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3908 calculate D2E/DX2 analytically ! ! R19 R(8,13) 1.401 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.4062 calculate D2E/DX2 analytically ! ! R21 R(9,22) 1.3669 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3851 calculate D2E/DX2 analytically ! ! R23 R(10,17) 1.3749 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.3974 calculate D2E/DX2 analytically ! ! R25 R(11,16) 1.0813 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.3841 calculate D2E/DX2 analytically ! ! R27 R(12,15) 1.0829 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.0832 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.4209 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.0879 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.0936 calculate D2E/DX2 analytically ! ! R32 R(18,21) 1.0937 calculate D2E/DX2 analytically ! ! R33 R(22,23) 0.9673 calculate D2E/DX2 analytically ! ! R34 R(26,27) 1.2235 calculate D2E/DX2 analytically ! ! R35 R(26,28) 1.5175 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.0904 calculate D2E/DX2 analytically ! ! R37 R(28,30) 1.0923 calculate D2E/DX2 analytically ! ! R38 R(28,31) 1.0874 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.3906 calculate D2E/DX2 analytically ! ! R40 R(32,35) 1.0838 calculate D2E/DX2 analytically ! ! R41 R(33,34) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 111.3809 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 111.2853 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 111.1555 calculate D2E/DX2 analytically ! ! A4 A(38,1,39) 107.9318 calculate D2E/DX2 analytically ! ! A5 A(38,1,40) 107.7134 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 107.1823 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7338 calculate D2E/DX2 analytically ! ! A8 A(1,2,33) 121.3199 calculate D2E/DX2 analytically ! ! A9 A(3,2,33) 117.9458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.212 calculate D2E/DX2 analytically ! ! A11 A(2,3,37) 119.5112 calculate D2E/DX2 analytically ! ! A12 A(4,3,37) 119.2756 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2764 calculate D2E/DX2 analytically ! ! A14 A(3,4,36) 120.4187 calculate D2E/DX2 analytically ! ! A15 A(5,4,36) 119.3039 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.6849 calculate D2E/DX2 analytically ! ! A17 A(4,5,32) 119.0517 calculate D2E/DX2 analytically ! ! A18 A(6,5,32) 120.2393 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.6807 calculate D2E/DX2 analytically ! ! A20 A(5,6,26) 123.2923 calculate D2E/DX2 analytically ! ! A21 A(7,6,26) 118.9677 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 113.6853 calculate D2E/DX2 analytically ! ! A23 A(6,7,24) 107.9562 calculate D2E/DX2 analytically ! ! A24 A(6,7,25) 106.2396 calculate D2E/DX2 analytically ! ! A25 A(8,7,24) 110.0714 calculate D2E/DX2 analytically ! ! A26 A(8,7,25) 109.7281 calculate D2E/DX2 analytically ! ! A27 A(24,7,25) 109.0047 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.7983 calculate D2E/DX2 analytically ! ! A29 A(7,8,13) 120.6598 calculate D2E/DX2 analytically ! ! A30 A(9,8,13) 118.5413 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 120.5038 calculate D2E/DX2 analytically ! ! A32 A(8,9,22) 120.1995 calculate D2E/DX2 analytically ! ! A33 A(10,9,22) 119.2961 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 120.3592 calculate D2E/DX2 analytically ! ! A35 A(9,10,17) 113.8169 calculate D2E/DX2 analytically ! ! A36 A(11,10,17) 125.8236 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 119.2208 calculate D2E/DX2 analytically ! ! A38 A(10,11,16) 120.792 calculate D2E/DX2 analytically ! ! A39 A(12,11,16) 119.9864 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 120.4003 calculate D2E/DX2 analytically ! ! A41 A(11,12,15) 119.411 calculate D2E/DX2 analytically ! ! A42 A(13,12,15) 120.1869 calculate D2E/DX2 analytically ! ! A43 A(8,13,12) 120.9728 calculate D2E/DX2 analytically ! ! A44 A(8,13,14) 118.5058 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 120.521 calculate D2E/DX2 analytically ! ! A46 A(10,17,18) 118.2202 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 106.0988 calculate D2E/DX2 analytically ! ! A48 A(17,18,20) 111.0645 calculate D2E/DX2 analytically ! ! A49 A(17,18,21) 111.0948 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 109.4954 calculate D2E/DX2 analytically ! ! A51 A(19,18,21) 109.4696 calculate D2E/DX2 analytically ! ! A52 A(20,18,21) 109.5479 calculate D2E/DX2 analytically ! ! A53 A(9,22,23) 107.6231 calculate D2E/DX2 analytically ! ! A54 A(6,26,27) 121.8025 calculate D2E/DX2 analytically ! ! A55 A(6,26,28) 117.1749 calculate D2E/DX2 analytically ! ! A56 A(27,26,28) 121.022 calculate D2E/DX2 analytically ! ! A57 A(26,28,29) 112.392 calculate D2E/DX2 analytically ! ! A58 A(26,28,30) 110.4843 calculate D2E/DX2 analytically ! ! A59 A(26,28,31) 107.6171 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 107.3709 calculate D2E/DX2 analytically ! ! A61 A(29,28,31) 110.0962 calculate D2E/DX2 analytically ! ! A62 A(30,28,31) 108.8434 calculate D2E/DX2 analytically ! ! A63 A(5,32,33) 120.3344 calculate D2E/DX2 analytically ! ! A64 A(5,32,35) 119.3961 calculate D2E/DX2 analytically ! ! A65 A(33,32,35) 120.2692 calculate D2E/DX2 analytically ! ! A66 A(2,33,32) 121.1725 calculate D2E/DX2 analytically ! ! A67 A(2,33,34) 119.519 calculate D2E/DX2 analytically ! ! A68 A(32,33,34) 119.3084 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) -172.8564 calculate D2E/DX2 analytically ! ! D2 D(38,1,2,33) 7.4283 calculate D2E/DX2 analytically ! ! D3 D(39,1,2,3) -52.3673 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,33) 127.9174 calculate D2E/DX2 analytically ! ! D5 D(40,1,2,3) 67.0203 calculate D2E/DX2 analytically ! ! D6 D(40,1,2,33) -112.6951 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.5922 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,37) 0.817 calculate D2E/DX2 analytically ! ! D9 D(33,2,3,4) 0.1325 calculate D2E/DX2 analytically ! ! D10 D(33,2,3,37) -179.4582 calculate D2E/DX2 analytically ! ! D11 D(1,2,33,32) 179.322 calculate D2E/DX2 analytically ! ! D12 D(1,2,33,34) -0.6009 calculate D2E/DX2 analytically ! ! D13 D(3,2,33,32) -0.401 calculate D2E/DX2 analytically ! ! D14 D(3,2,33,34) 179.676 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.5747 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,36) -179.0616 calculate D2E/DX2 analytically ! ! D17 D(37,3,4,5) -179.8336 calculate D2E/DX2 analytically ! ! D18 D(37,3,4,36) 0.5301 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -179.2221 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,32) -1.0062 calculate D2E/DX2 analytically ! ! D21 D(36,4,5,6) 0.4182 calculate D2E/DX2 analytically ! ! D22 D(36,4,5,32) 178.6341 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 96.5758 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,26) -80.5893 calculate D2E/DX2 analytically ! ! D25 D(32,5,6,7) -81.619 calculate D2E/DX2 analytically ! ! D26 D(32,5,6,26) 101.216 calculate D2E/DX2 analytically ! ! D27 D(4,5,32,33) 0.7414 calculate D2E/DX2 analytically ! ! D28 D(4,5,32,35) -179.4643 calculate D2E/DX2 analytically ! ! D29 D(6,5,32,33) 178.9655 calculate D2E/DX2 analytically ! ! D30 D(6,5,32,35) -1.2402 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -78.1502 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,24) 44.2688 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,25) 161.0729 calculate D2E/DX2 analytically ! ! D34 D(26,6,7,8) 99.1414 calculate D2E/DX2 analytically ! ! D35 D(26,6,7,24) -138.4396 calculate D2E/DX2 analytically ! ! D36 D(26,6,7,25) -21.6355 calculate D2E/DX2 analytically ! ! D37 D(5,6,26,27) 175.639 calculate D2E/DX2 analytically ! ! D38 D(5,6,26,28) -4.6426 calculate D2E/DX2 analytically ! ! D39 D(7,6,26,27) -1.4915 calculate D2E/DX2 analytically ! ! D40 D(7,6,26,28) 178.2269 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 109.8567 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,13) -70.4132 calculate D2E/DX2 analytically ! ! D43 D(24,7,8,9) -11.388 calculate D2E/DX2 analytically ! ! D44 D(24,7,8,13) 168.342 calculate D2E/DX2 analytically ! ! D45 D(25,7,8,9) -131.345 calculate D2E/DX2 analytically ! ! D46 D(25,7,8,13) 48.385 calculate D2E/DX2 analytically ! ! D47 D(7,8,9,10) -179.9847 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,22) 0.2998 calculate D2E/DX2 analytically ! ! D49 D(13,8,9,10) 0.2796 calculate D2E/DX2 analytically ! ! D50 D(13,8,9,22) -179.4358 calculate D2E/DX2 analytically ! ! D51 D(7,8,13,12) 179.7844 calculate D2E/DX2 analytically ! ! D52 D(7,8,13,14) -0.4544 calculate D2E/DX2 analytically ! ! D53 D(9,8,13,12) -0.4796 calculate D2E/DX2 analytically ! ! D54 D(9,8,13,14) 179.2816 calculate D2E/DX2 analytically ! ! D55 D(8,9,10,11) 0.1081 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,17) 179.9373 calculate D2E/DX2 analytically ! ! D57 D(22,9,10,11) 179.8262 calculate D2E/DX2 analytically ! ! D58 D(22,9,10,17) -0.3447 calculate D2E/DX2 analytically ! ! D59 D(8,9,22,23) -179.519 calculate D2E/DX2 analytically ! ! D60 D(10,9,22,23) 0.762 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,12) -0.3019 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,16) -179.9788 calculate D2E/DX2 analytically ! ! D63 D(17,10,11,12) 179.8909 calculate D2E/DX2 analytically ! ! D64 D(17,10,11,16) 0.214 calculate D2E/DX2 analytically ! ! D65 D(9,10,17,18) 178.9822 calculate D2E/DX2 analytically ! ! D66 D(11,10,17,18) -1.1997 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,13) 0.1047 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,15) -179.4147 calculate D2E/DX2 analytically ! ! D69 D(16,11,12,13) 179.7843 calculate D2E/DX2 analytically ! ! D70 D(16,11,12,15) 0.2649 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,8) 0.2912 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,14) -179.4652 calculate D2E/DX2 analytically ! ! D73 D(15,12,13,8) 179.8068 calculate D2E/DX2 analytically ! ! D74 D(15,12,13,14) 0.0505 calculate D2E/DX2 analytically ! ! D75 D(10,17,18,19) -179.2837 calculate D2E/DX2 analytically ! ! D76 D(10,17,18,20) -60.3769 calculate D2E/DX2 analytically ! ! D77 D(10,17,18,21) 61.8239 calculate D2E/DX2 analytically ! ! D78 D(6,26,28,29) -46.0122 calculate D2E/DX2 analytically ! ! D79 D(6,26,28,30) 73.8962 calculate D2E/DX2 analytically ! ! D80 D(6,26,28,31) -167.3938 calculate D2E/DX2 analytically ! ! D81 D(27,26,28,29) 133.7086 calculate D2E/DX2 analytically ! ! D82 D(27,26,28,30) -106.3831 calculate D2E/DX2 analytically ! ! D83 D(27,26,28,31) 12.327 calculate D2E/DX2 analytically ! ! D84 D(5,32,33,2) -0.0365 calculate D2E/DX2 analytically ! ! D85 D(5,32,33,34) 179.8866 calculate D2E/DX2 analytically ! ! D86 D(35,32,33,2) -179.829 calculate D2E/DX2 analytically ! ! D87 D(35,32,33,34) 0.0941 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 1.745710 -0.580379 0.970349 2 6 0 1.027310 -0.410963 2.285407 3 6 0 1.273076 -1.281155 3.350626 4 6 0 0.611036 -1.139417 4.563112 5 6 0 -0.328063 -0.123977 4.736581 6 7 0 -1.004301 0.040584 5.989387 7 6 0 -0.463147 1.036686 6.935206 8 6 0 0.757306 0.556689 7.691819 9 6 0 2.013136 1.095200 7.432715 10 6 0 3.142570 0.644546 8.138925 11 6 0 3.018146 -0.344171 9.100995 12 6 0 1.756530 -0.883566 9.365645 13 6 0 0.644485 -0.436822 8.673166 14 1 0 -0.335660 -0.847429 8.882781 15 1 0 1.654228 -1.649938 10.123877 16 1 0 3.881878 -0.695685 9.648446 17 8 0 4.311774 1.268401 7.772668 18 6 0 5.508838 0.899606 8.443571 19 1 0 6.296971 1.514350 8.014164 20 1 0 5.435105 1.097764 9.516560 21 1 0 5.741406 -0.156779 8.281648 22 8 0 2.160265 2.074416 6.490467 23 1 0 3.098412 2.307468 6.454307 24 1 0 -0.223861 1.937566 6.373281 25 1 0 -1.266186 1.258780 7.636021 26 6 0 -2.086651 -0.718229 6.368273 27 8 0 -2.594904 -0.608683 7.475798 28 6 0 -2.635288 -1.700156 5.349680 29 1 0 -2.743321 -1.255173 4.360079 30 1 0 -1.968704 -2.559658 5.249752 31 1 0 -3.600976 -2.044855 5.711805 32 6 0 -0.574858 0.754956 3.686144 33 6 0 0.096093 0.610042 2.476759 34 1 0 -0.110419 1.303223 1.668724 35 1 0 -1.297488 1.551838 3.817905 36 1 0 0.822544 -1.812008 5.385330 37 1 0 1.998886 -2.078866 3.232526 38 1 0 1.535855 0.248398 0.292916 39 1 0 2.827993 -0.632346 1.113318 40 1 0 1.441090 -1.504314 0.470258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508038 0.000000 3 C 2.525903 1.397257 0.000000 4 C 3.808931 2.427318 1.388708 0.000000 5 C 4.323580 2.815609 2.413210 1.393958 0.000000 6 N 5.756639 4.248624 3.727801 2.456822 1.433143 7 C 6.563038 5.092915 4.608262 3.393541 2.489846 8 C 6.888252 5.498959 4.742325 3.561878 3.220988 9 C 6.681411 5.452996 4.781026 3.897950 3.773160 10 C 7.405413 6.312852 5.489184 4.730499 4.920555 11 C 8.233000 7.100713 6.081937 5.197977 5.503971 12 C 8.400776 7.133365 6.047501 4.943879 5.133297 13 C 7.782460 6.399272 5.425630 4.169808 4.066991 14 H 8.185964 6.750818 5.777621 4.431820 4.208850 15 H 9.216257 7.960509 6.793983 5.680756 5.939780 16 H 8.937890 7.902150 6.841869 6.062667 6.494372 17 O 7.501614 6.611959 5.940403 5.458415 5.717047 18 C 8.497089 7.728174 6.973915 6.572978 6.989915 19 H 8.643911 8.018405 7.402902 7.161152 7.570848 20 H 9.458622 8.602005 7.810281 7.267274 7.586498 21 H 8.342668 7.631659 6.748717 6.412003 7.029013 22 O 6.139339 5.014302 4.680338 4.055062 3.755106 23 H 6.343757 5.390646 5.083592 4.652384 4.539079 24 H 6.277812 4.877677 4.662342 3.666277 2.634313 25 H 7.542228 6.056173 5.591398 4.326439 3.346467 26 C 6.621449 5.144022 4.550918 3.273152 2.471475 27 O 7.820652 6.332431 5.694782 4.363882 3.588428 28 C 6.294886 4.946354 4.409886 3.386996 2.860685 29 H 5.665423 4.385729 4.141391 3.362490 2.693480 30 H 6.002308 4.730785 3.968676 3.023841 2.981206 31 H 7.294734 5.985886 5.469441 4.458740 3.918264 32 C 3.813620 2.426597 2.770052 2.400848 1.391707 33 C 2.531326 1.395074 2.392815 2.771037 2.413605 34 H 2.735123 2.147826 3.379625 3.855447 3.390578 35 H 4.681450 3.406732 3.853829 3.382403 2.142920 36 H 4.675596 3.407988 2.150536 1.083123 2.143413 37 H 2.725253 2.150092 1.084937 2.139895 3.390938 38 H 1.090791 2.159489 3.429019 4.584310 4.833116 39 H 1.092921 2.159922 2.800761 4.131960 4.831890 40 H 1.093866 2.159027 2.893881 4.192087 4.820451 6 7 8 9 10 6 N 0.000000 7 C 1.476360 0.000000 8 C 2.503577 1.514056 0.000000 9 C 3.507183 2.526443 1.390768 0.000000 10 C 4.709758 3.821506 2.428396 1.406216 0.000000 11 C 5.100021 4.326293 2.812245 2.421774 1.385143 12 C 4.458179 3.810691 2.423732 2.778053 2.400224 13 C 3.185762 2.533491 1.401011 2.399794 2.774022 14 H 3.099578 2.712783 2.141147 3.375402 3.857123 15 H 5.198043 4.676413 3.404199 3.860951 3.379328 16 H 6.148622 5.407590 3.893556 3.407188 2.149756 17 O 5.740059 4.853340 3.625923 2.330087 1.374910 18 C 7.012982 6.161052 4.822840 3.644177 2.399393 19 H 7.718826 6.862326 5.631067 4.343388 3.274503 20 H 7.417852 6.438672 5.050173 4.006531 2.712748 21 H 7.127270 6.460166 5.069338 4.023448 2.723314 22 O 3.795001 2.856041 2.390615 1.366874 2.393087 23 H 4.710326 3.811936 3.174499 1.898606 2.367530 24 H 2.086864 1.088395 2.146638 2.614600 4.015253 25 H 2.064943 1.088732 2.142560 3.289687 4.479657 26 C 1.375077 2.457011 3.386042 4.607582 5.686574 27 O 2.271780 2.746610 3.555569 4.913156 5.910071 28 C 2.469721 3.836977 4.699858 5.810413 6.830898 29 H 2.712531 4.133169 5.161175 6.131005 7.247919 30 H 2.870260 4.247487 4.806916 5.829096 6.688749 31 H 3.341980 4.564929 5.448221 6.658808 7.655012 32 C 2.449423 3.263166 4.226039 4.566210 5.801614 33 C 3.724742 4.513593 5.257081 5.335910 6.429801 34 H 4.589271 5.285007 6.130900 6.146248 7.271816 35 H 2.661800 3.267885 4.496633 4.922967 6.261670 36 H 2.671019 3.488577 3.306792 3.749820 4.358838 37 H 4.594723 5.429374 5.326628 5.264645 5.726931 38 H 6.240621 6.981219 7.446136 7.205664 8.018623 39 H 6.238217 6.892869 6.998444 6.601756 7.147626 40 H 6.231166 7.202663 7.540971 7.453893 8.143776 11 12 13 14 15 11 C 0.000000 12 C 1.397376 0.000000 13 C 2.413687 1.384107 0.000000 14 H 3.398367 2.147492 1.083154 0.000000 15 H 2.147461 1.082916 2.143780 2.478707 0.000000 16 H 1.081341 2.152296 3.391002 4.289160 2.469627 17 O 2.457298 3.701055 4.143391 5.225680 4.594283 18 C 2.860548 4.255554 5.049820 6.115815 4.917482 19 H 3.922499 5.309624 6.015975 7.093961 6.001556 20 H 2.844919 4.180951 5.100618 6.122677 4.713144 21 H 2.850016 4.193149 5.119600 6.145656 4.725289 22 O 3.660653 4.144793 3.656238 4.526587 5.227672 23 H 3.747345 4.523189 4.298397 5.257729 5.586813 24 H 4.812209 4.564535 3.417779 3.750505 5.519454 25 H 4.803238 4.088772 2.757063 2.618474 4.814445 26 C 5.802296 4.876640 3.584805 3.066825 5.382083 27 O 5.849578 4.752059 3.457871 2.672226 5.113869 28 C 6.918986 6.006901 4.837198 4.300958 6.418366 29 H 7.516695 6.741102 5.545237 5.139837 7.260554 30 H 6.679006 5.798899 4.801557 4.335604 6.140873 31 H 7.628349 6.588021 5.420274 4.706508 6.873100 32 C 6.590779 6.354279 5.270438 5.443335 7.224731 33 C 7.302700 7.241870 6.308099 6.583902 8.124882 34 H 8.230461 8.216456 7.256710 7.531180 9.128239 35 H 7.080296 6.784957 5.594603 5.686349 7.663503 36 H 4.558660 4.192523 3.568292 3.808414 4.813709 37 H 6.203788 6.253210 5.842197 6.236339 6.913283 38 H 8.951568 9.145734 8.455333 8.859412 10.013265 39 H 7.995134 8.325385 7.871291 8.391634 9.143489 40 H 8.850009 8.922598 8.310344 8.623160 9.657070 16 17 18 19 20 16 H 0.000000 17 O 2.749725 0.000000 18 C 2.577533 1.420944 0.000000 19 H 3.658936 2.014899 1.087867 0.000000 20 H 2.376208 2.081381 1.093622 1.781447 0.000000 21 H 2.369894 2.081837 1.093735 1.781256 1.786815 22 O 4.539851 2.631101 4.050646 4.443834 4.564610 23 H 4.453681 2.071228 3.427740 3.645953 4.037439 24 H 5.875186 4.793543 6.182823 6.737422 6.527585 25 H 5.862794 5.579642 6.832429 7.576916 6.962015 26 C 6.810535 6.845354 8.038390 8.830543 8.353823 27 O 6.832033 7.163364 8.299528 9.157650 8.459180 28 C 7.871582 7.933781 9.091629 9.859908 9.503815 29 H 8.495477 8.233381 9.456010 10.136542 9.950491 30 H 7.553291 7.775831 8.836324 9.620857 9.295094 31 H 8.562156 8.822496 9.955959 10.767458 10.295775 32 C 7.583924 6.390812 7.724338 8.156622 8.380390 33 C 8.214024 6.800887 8.061297 8.362507 8.848827 34 H 9.143853 7.537583 8.811216 9.020191 9.611639 35 H 8.116182 6.869084 8.255197 8.676740 8.832252 36 H 5.364687 5.230969 6.218283 6.924218 6.841751 37 H 6.828095 6.096437 6.953133 7.365379 7.835028 38 H 9.691288 8.043185 9.090756 9.159068 10.049935 39 H 8.600180 7.082470 7.954019 8.016470 8.966872 40 H 9.531552 8.321898 9.268179 9.465857 10.225388 21 22 23 24 25 21 H 0.000000 22 O 4.583790 0.000000 23 H 4.049334 0.967337 0.000000 24 H 6.603980 2.390924 3.343784 0.000000 25 H 7.178230 3.703799 4.641757 1.772485 0.000000 26 C 8.078039 5.084299 6.003926 3.243958 2.487752 27 O 8.387352 5.548111 6.477749 3.649764 2.297517 28 C 9.008188 6.208553 7.082131 4.482830 3.982097 29 H 9.411470 6.298403 7.155701 4.538089 4.385622 30 H 8.626240 6.329487 7.128502 4.952961 4.557223 31 H 9.871627 7.125069 8.023455 5.263282 4.479716 32 C 7.864166 4.133534 4.854476 2.956767 4.041447 33 C 8.133531 4.745003 5.264605 4.128871 5.375374 34 H 8.950209 5.385161 5.848668 4.748486 6.078356 35 H 8.508255 4.401333 5.181268 2.798466 3.829474 36 H 5.943370 4.256186 4.826218 4.016257 4.342596 37 H 6.572253 5.281096 5.552365 5.562074 6.418048 38 H 9.037183 6.491060 6.681624 6.551391 7.924234 39 H 7.752361 6.056909 6.102606 6.601929 7.929962 40 H 9.018115 7.040415 7.285963 7.033085 8.143230 26 27 28 29 30 26 C 0.000000 27 O 1.223491 0.000000 28 C 1.517470 2.390255 0.000000 29 H 2.179993 3.185542 1.090409 0.000000 30 H 2.157745 3.025510 1.092275 1.758759 0.000000 31 H 2.117562 2.487256 1.087430 1.785030 1.772802 32 C 3.413152 4.505726 3.611136 3.032662 3.921013 33 C 4.655380 5.806647 4.588152 3.884353 4.690403 34 H 5.484298 6.599254 5.380027 4.552028 5.585592 35 H 3.504335 4.441995 3.835559 3.203700 4.405124 36 H 3.259746 4.182941 3.459824 3.751879 2.892823 37 H 5.326899 6.424149 5.108946 4.943518 4.476843 38 H 7.139109 8.330159 6.838579 6.092117 6.688597 39 H 7.195530 8.359995 6.995314 6.478342 6.620643 40 H 6.917332 8.134432 6.361130 5.718573 5.965233 31 32 33 34 35 31 H 0.000000 32 C 4.593434 0.000000 33 C 5.584113 1.390607 0.000000 34 H 6.303976 2.141561 1.084466 0.000000 35 H 4.672164 1.083778 2.151213 2.467777 0.000000 36 H 4.441658 3.380720 3.854069 4.938446 4.273969 37 H 6.124249 3.854929 3.379650 4.281725 4.938700 38 H 7.810915 4.028115 2.640619 2.390757 4.706626 39 H 8.029502 4.485915 3.296328 3.562186 5.394909 40 H 7.293039 4.417044 3.210228 3.424291 5.295905 36 37 38 39 40 36 H 0.000000 37 H 2.467703 0.000000 38 H 5.539563 3.777812 0.000000 39 H 4.864516 2.696457 1.765896 0.000000 40 H 4.963387 2.875999 1.764208 1.759931 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 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 3.619957 3.654498 0.630702 2 6 0 2.980302 2.319853 0.341322 3 6 0 2.140990 1.712054 1.278586 4 6 0 1.553458 0.479385 1.025914 5 6 0 1.802522 -0.185156 -0.173865 6 7 0 1.187788 -1.449810 -0.450727 7 6 0 -0.045136 -1.449915 -1.262846 8 6 0 -1.283681 -1.051907 -0.488273 9 6 0 -1.913254 0.164771 -0.728207 10 6 0 -3.063098 0.528336 -0.004934 11 6 0 -3.582052 -0.321190 0.958193 12 6 0 -2.953277 -1.545887 1.197819 13 6 0 -1.823898 -1.905112 0.482829 14 1 0 -1.339981 -2.857652 0.660912 15 1 0 -3.361924 -2.216581 1.943396 16 1 0 -4.466056 -0.048819 1.518238 17 8 0 -3.571224 1.758027 -0.351407 18 6 0 -4.746999 2.208913 0.306876 19 1 0 -4.978197 3.181864 -0.121337 20 1 0 -5.582351 1.525190 0.131606 21 1 0 -4.579982 2.314448 1.382620 22 8 0 -1.421775 1.018078 -1.676184 23 1 0 -1.987790 1.802471 -1.685854 24 1 0 0.105118 -0.772068 -2.101029 25 1 0 -0.159328 -2.463767 -1.642850 26 6 0 1.657158 -2.642399 0.047529 27 8 0 1.066705 -3.697184 -0.141482 28 6 0 2.949502 -2.601021 0.841790 29 1 0 3.718934 -2.003215 0.352308 30 1 0 2.777678 -2.166354 1.829011 31 1 0 3.293594 -3.625302 0.964068 32 6 0 2.629326 0.414201 -1.119390 33 6 0 3.209670 1.651319 -0.861460 34 1 0 3.852685 2.102307 -1.609262 35 1 0 2.819737 -0.093554 -2.057741 36 1 0 0.892855 0.026916 1.755319 37 1 0 1.938067 2.213731 2.218922 38 1 0 4.139273 4.044912 -0.245491 39 1 0 2.875179 4.393246 0.937353 40 1 0 4.349391 3.575067 1.441971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902544 0.2304835 0.1661188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 681 symmetry adapted basis functions of A symmetry. 681 basis functions, 1034 primitive gaussians, 723 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1660.2175265374 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 681 RedAO= T EigKep= 1.59D-06 NBF= 681 NBsUse= 678 1.00D-06 EigRej= 9.98D-07 NBFU= 678 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33158/Gau-1449420.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) = -939.965288626 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 678 NBasis= 681 NAE= 76 NBE= 76 NFC= 0 NFV= 0 NROrb= 678 NOA= 76 NOB= 76 NVA= 602 NVB= 602 **** Warning!!: The largest alpha MO coefficient is 0.16848520D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 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=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.58D-14 1.00D-09 XBig12= 2.68D+02 6.49D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.58D-14 1.00D-09 XBig12= 7.52D+01 1.50D+00. 120 vectors produced by pass 2 Test12= 4.58D-14 1.00D-09 XBig12= 7.34D-01 9.04D-02. 120 vectors produced by pass 3 Test12= 4.58D-14 1.00D-09 XBig12= 2.77D-03 4.02D-03. 120 vectors produced by pass 4 Test12= 4.58D-14 1.00D-09 XBig12= 7.34D-06 1.77D-04. 111 vectors produced by pass 5 Test12= 4.58D-14 1.00D-09 XBig12= 1.23D-08 9.66D-06. 38 vectors produced by pass 6 Test12= 4.58D-14 1.00D-09 XBig12= 1.75D-11 4.06D-07. 3 vectors produced by pass 7 Test12= 4.58D-14 1.00D-09 XBig12= 2.33D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 752 with 123 vectors. Isotropic polarizability for W= 0.000000 219.03 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17171 -19.15297 -19.07941 -14.34033 -10.26632 Alpha occ. eigenvalues -- -10.23733 -10.23563 -10.23271 -10.21430 -10.20103 Alpha occ. eigenvalues -- -10.19098 -10.18131 -10.18058 -10.17957 -10.17913 Alpha occ. eigenvalues -- -10.17664 -10.17610 -10.17453 -10.16825 -10.16557 Alpha occ. eigenvalues -- -10.16346 -1.08964 -1.05683 -1.03370 -0.94173 Alpha occ. eigenvalues -- -0.86521 -0.85586 -0.78623 -0.77226 -0.75878 Alpha occ. eigenvalues -- -0.75809 -0.73679 -0.70749 -0.70012 -0.67733 Alpha occ. eigenvalues -- -0.62370 -0.61763 -0.60895 -0.59927 -0.56265 Alpha occ. eigenvalues -- -0.55870 -0.52766 -0.50706 -0.49780 -0.48775 Alpha occ. eigenvalues -- -0.48629 -0.47921 -0.47037 -0.46093 -0.45040 Alpha occ. eigenvalues -- -0.44731 -0.44154 -0.43173 -0.43052 -0.42998 Alpha occ. eigenvalues -- -0.41905 -0.40453 -0.40015 -0.39751 -0.39699 Alpha occ. eigenvalues -- -0.39001 -0.37305 -0.36803 -0.36326 -0.36167 Alpha occ. eigenvalues -- -0.35476 -0.35384 -0.35102 -0.34428 -0.32763 Alpha occ. eigenvalues -- -0.26702 -0.26559 -0.25120 -0.24657 -0.23507 Alpha occ. eigenvalues -- -0.21814 Alpha virt. eigenvalues -- -0.02757 -0.02237 -0.01031 -0.00646 -0.00017 Alpha virt. eigenvalues -- 0.00286 0.00611 0.01375 0.01619 0.02107 Alpha virt. eigenvalues -- 0.02533 0.02883 0.03479 0.03986 0.04194 Alpha virt. eigenvalues -- 0.04653 0.04893 0.05074 0.05660 0.06272 Alpha virt. eigenvalues -- 0.06734 0.06835 0.07403 0.07845 0.08337 Alpha virt. eigenvalues -- 0.08457 0.08864 0.09344 0.09660 0.09793 Alpha virt. eigenvalues -- 0.10503 0.10772 0.11166 0.12004 0.12164 Alpha virt. eigenvalues -- 0.12508 0.12643 0.13067 0.13142 0.13718 Alpha virt. eigenvalues -- 0.14017 0.14321 0.14706 0.14938 0.15083 Alpha virt. eigenvalues -- 0.15246 0.16044 0.16241 0.16524 0.17357 Alpha virt. eigenvalues -- 0.17411 0.17767 0.17853 0.18297 0.18323 Alpha virt. eigenvalues -- 0.18596 0.18894 0.19218 0.19511 0.19640 Alpha virt. eigenvalues -- 0.19703 0.20068 0.20300 0.20522 0.20822 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-0.000036 0.000232 -0.020224 -0.001628 0.002935 5 C 0.000018 -0.000061 0.000074 -0.038697 0.000511 -0.070734 6 N -0.000002 0.000002 -0.000006 0.016867 -0.000010 -0.027188 7 C -0.000031 0.000954 -0.000344 -0.052056 0.015301 0.465972 8 C 0.002406 0.005741 -0.004763 -0.275258 0.094986 -0.111680 9 C 0.012804 0.014196 -0.005026 0.515144 0.043485 -0.050831 10 C 0.011082 -0.022196 -0.022132 -0.015510 -0.145515 -0.014920 11 C -0.010159 -0.013267 0.015470 -0.028898 -0.021249 -0.000834 12 C -0.001427 0.012673 0.009729 -0.007664 -0.002782 0.006706 13 C 0.000177 -0.000537 -0.001073 0.007653 -0.001134 0.048033 14 H -0.000000 0.000000 0.000001 -0.000412 0.000025 0.000142 15 H -0.000001 0.000018 0.000038 0.000179 -0.000004 0.000021 16 H 0.000198 -0.000337 -0.000685 -0.000247 -0.000081 -0.000001 17 O -0.049266 -0.041077 -0.040691 -0.027265 0.039737 -0.000147 18 C 0.402674 0.417889 0.422233 -0.005848 0.001308 -0.000082 19 H 0.547507 -0.027112 -0.027635 0.000054 0.000204 -0.000000 20 H -0.027112 0.562342 -0.049185 0.000310 -0.000026 0.000000 21 H -0.027635 -0.049185 0.566428 -0.000054 0.000048 -0.000000 22 O 0.000054 0.000310 -0.000054 8.105305 0.264208 0.006612 23 H 0.000204 -0.000026 0.000048 0.264208 0.395950 -0.000568 24 H -0.000000 0.000000 -0.000000 0.006612 -0.000568 0.554078 25 H 0.000000 -0.000000 -0.000000 0.000420 0.000006 -0.024983 26 C -0.000000 0.000012 -0.000013 0.001553 0.000067 0.016956 27 O 0.000000 -0.000000 0.000000 0.000078 -0.000003 0.002973 28 C 0.000000 -0.000000 0.000001 -0.000717 0.000039 0.004162 29 H 0.000000 0.000000 -0.000000 0.000006 0.000000 -0.000022 30 H -0.000000 0.000000 -0.000000 -0.000006 -0.000000 -0.000016 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000021 32 C -0.000004 0.000009 -0.000012 0.002913 -0.001443 0.019704 33 C 0.000001 0.000001 -0.000002 0.007299 0.000118 0.013888 34 H 0.000000 -0.000000 0.000000 -0.000001 0.000002 0.000030 35 H -0.000000 0.000000 -0.000000 -0.000190 -0.000004 0.001020 36 H -0.000000 0.000000 -0.000004 0.001022 0.000031 0.000237 37 H -0.000000 0.000000 0.000000 -0.000042 -0.000001 -0.000007 38 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 -0.000000 39 H 0.000000 -0.000000 0.000000 -0.000016 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000003 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000002 0.001867 0.000111 -0.005248 0.000692 -0.000441 2 C -0.000181 -0.054343 0.000253 0.032162 0.000137 0.000569 3 C 0.002238 0.020864 -0.010728 -0.006563 -0.001846 0.004135 4 C 0.005751 -0.030278 -0.008947 0.019694 -0.005851 0.006226 5 C -0.009143 -0.378241 0.008318 0.125246 -0.011480 0.002308 6 N -0.075805 0.479515 -0.045554 -0.135335 0.002005 0.008179 7 C 0.462423 -0.172672 -0.100178 -0.306868 -0.004033 0.014073 8 C -0.032067 0.025127 -0.017657 0.193659 0.004462 -0.009867 9 C 0.023498 -0.039761 -0.009501 -0.034652 -0.001259 0.000575 10 C 0.000684 -0.075367 -0.009825 -0.029565 0.000013 -0.000018 11 C -0.002068 -0.009966 0.002946 0.002201 0.000023 -0.000310 12 C -0.000693 0.108151 0.049809 0.025079 -0.000047 0.000838 13 C -0.072509 -0.047329 0.004293 -0.045619 0.000556 0.000944 14 H 0.003618 0.004588 0.000526 0.002074 -0.000004 -0.000064 15 H -0.000032 0.000294 -0.000006 -0.000048 -0.000000 -0.000001 16 H -0.000001 -0.000041 0.000000 -0.000021 0.000000 0.000000 17 O 0.000005 0.000219 -0.000000 0.000069 -0.000000 -0.000000 18 C -0.000055 -0.000667 -0.000009 -0.000082 0.000000 -0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 0.000012 -0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000013 0.000000 0.000001 -0.000000 -0.000000 22 O 0.000420 0.001553 0.000078 -0.000717 0.000006 -0.000006 23 H 0.000006 0.000067 -0.000003 0.000039 0.000000 -0.000000 24 H -0.024983 0.016956 0.002973 0.004162 -0.000022 -0.000016 25 H 0.523122 0.008853 0.009343 0.005806 -0.000030 -0.000084 26 C 0.008853 5.441231 0.444329 -0.264204 -0.057500 -0.039901 27 O 0.009343 0.444329 8.197602 -0.027426 0.004656 0.000753 28 C 0.005806 -0.264204 -0.027426 5.785322 0.421306 0.390063 29 H -0.000030 -0.057500 0.004656 0.421306 0.539249 -0.029461 30 H -0.000084 -0.039901 0.000753 0.390063 -0.029461 0.542291 31 H -0.000085 -0.035515 0.000811 0.423421 -0.024373 -0.023964 32 C -0.001075 0.014138 0.006077 -0.013039 0.002707 -0.004752 33 C -0.000937 0.048250 -0.004736 -0.014297 0.015925 -0.005144 34 H -0.000001 0.001018 0.000000 -0.000546 0.000039 0.000001 35 H -0.000242 0.003020 -0.000177 -0.002906 -0.000014 0.000073 36 H -0.000100 0.014202 -0.000719 -0.013252 0.000475 -0.000530 37 H -0.000001 0.000451 0.000006 -0.000034 -0.000014 0.000054 38 H -0.000000 -0.000051 -0.000000 0.000041 -0.000000 0.000000 39 H 0.000000 -0.000051 -0.000000 0.000115 0.000001 0.000000 40 H -0.000000 0.000146 0.000000 -0.000300 -0.000005 -0.000001 31 32 33 34 35 36 1 C -0.000022 0.091887 0.027611 0.003389 0.002391 0.001422 2 C -0.001158 -0.144157 0.303583 -0.084034 0.009059 0.006285 3 C 0.002305 -0.182481 -0.215938 0.015799 0.007757 -0.013077 4 C 0.000967 0.021273 -0.706997 -0.008128 0.008253 0.355504 5 C -0.027616 0.042323 -0.880405 0.008352 -0.060565 -0.077122 6 N 0.007084 0.067031 0.211962 0.000616 0.016546 0.025349 7 C 0.005331 -0.058491 0.140982 0.001401 -0.004255 0.027621 8 C -0.003376 -0.008260 -0.021578 0.000346 0.001232 -0.041870 9 C -0.000542 -0.046768 -0.152124 -0.000714 0.006547 0.001045 10 C -0.000028 -0.049818 -0.056455 -0.000142 0.001022 0.000836 11 C 0.000025 -0.006444 -0.002658 -0.000020 0.000099 -0.003244 12 C 0.000505 0.037187 0.017344 0.000017 -0.000217 0.009473 13 C 0.001445 0.051854 0.097890 0.000145 -0.001863 0.016070 14 H 0.000009 0.000755 0.000357 -0.000000 0.000000 0.000062 15 H 0.000000 0.000041 0.000003 -0.000000 -0.000000 -0.000012 16 H 0.000000 0.000009 0.000009 -0.000000 0.000000 0.000005 17 O 0.000000 -0.000509 0.000024 -0.000000 0.000000 0.000091 18 C 0.000000 -0.000352 -0.000125 0.000001 -0.000001 0.000006 19 H 0.000000 -0.000004 0.000001 0.000000 -0.000000 -0.000000 20 H -0.000000 0.000009 0.000001 -0.000000 0.000000 0.000000 21 H 0.000000 -0.000012 -0.000002 0.000000 -0.000000 -0.000004 22 O 0.000000 0.002913 0.007299 -0.000001 -0.000190 0.001022 23 H 0.000000 -0.001443 0.000118 0.000002 -0.000004 0.000031 24 H 0.000021 0.019704 0.013888 0.000030 0.001020 0.000237 25 H -0.000085 -0.001075 -0.000937 -0.000001 -0.000242 -0.000100 26 C -0.035515 0.014138 0.048250 0.001018 0.003020 0.014202 27 O 0.000811 0.006077 -0.004736 0.000000 -0.000177 -0.000719 28 C 0.423421 -0.013039 -0.014297 -0.000546 -0.002906 -0.013252 29 H -0.024373 0.002707 0.015925 0.000039 -0.000014 0.000475 30 H -0.023964 -0.004752 -0.005144 0.000001 0.000073 -0.000530 31 H 0.523735 0.004371 0.001721 0.000000 -0.000003 0.000036 32 C 0.004371 5.708130 0.173600 0.004852 0.394342 0.011422 33 C 0.001721 0.173600 6.877221 0.388641 -0.037382 0.017504 34 H 0.000000 0.004852 0.388641 0.590231 -0.006621 0.000115 35 H -0.000003 0.394342 -0.037382 -0.006621 0.568493 -0.000388 36 H 0.000036 0.011422 0.017504 0.000115 -0.000388 0.560750 37 H -0.000001 -0.001985 0.024190 -0.000498 0.000106 -0.006537 38 H -0.000000 0.021272 -0.009942 0.005253 -0.000055 0.000022 39 H -0.000000 -0.007490 0.004054 -0.000031 0.000024 -0.000011 40 H 0.000000 0.004220 0.007128 0.000221 0.000012 -0.000013 37 38 39 40 1 C 0.002155 0.459206 0.404847 0.390510 2 C -0.073232 -0.114416 -0.027473 -0.006782 3 C 0.354036 0.010784 -0.023866 -0.030967 4 C 0.009850 0.001797 0.008109 -0.005996 5 C 0.017011 0.000029 0.003354 -0.000486 6 N -0.000102 -0.000005 -0.000005 -0.000039 7 C -0.000839 -0.000011 -0.000277 0.000170 8 C 0.000343 -0.000070 0.000211 -0.000118 9 C -0.000409 0.000092 0.000065 0.000018 10 C 0.001041 0.000002 -0.000119 0.000044 11 C 0.000382 -0.000001 0.000006 -0.000001 12 C -0.000342 0.000001 -0.000001 0.000001 13 C 0.000014 -0.000017 0.000008 -0.000016 14 H -0.000001 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 17 O 0.000001 0.000000 0.000000 -0.000000 18 C 0.000002 0.000000 -0.000002 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 O -0.000042 -0.000001 -0.000016 0.000003 23 H -0.000001 0.000000 -0.000000 -0.000000 24 H -0.000007 -0.000000 0.000000 -0.000000 25 H -0.000001 -0.000000 0.000000 -0.000000 26 C 0.000451 -0.000051 -0.000051 0.000146 27 O 0.000006 -0.000000 -0.000000 0.000000 28 C -0.000034 0.000041 0.000115 -0.000300 29 H -0.000014 -0.000000 0.000001 -0.000005 30 H 0.000054 0.000000 0.000000 -0.000001 31 H -0.000001 -0.000000 -0.000000 0.000000 32 C -0.001985 0.021272 -0.007490 0.004220 33 C 0.024190 -0.009942 0.004054 0.007128 34 H -0.000498 0.005253 -0.000031 0.000221 35 H 0.000106 -0.000055 0.000024 0.000012 36 H -0.006537 0.000022 -0.000011 -0.000013 37 H 0.589673 -0.000092 0.002157 0.001283 38 H -0.000092 0.560071 -0.024883 -0.026314 39 H 0.002157 -0.024883 0.566090 -0.037528 40 H 0.001283 -0.026314 -0.037528 0.564841 Mulliken charges: 1 1 C -0.533431 2 C 0.400715 3 C -0.146886 4 C -0.100048 5 C -0.218576 6 N 0.181082 7 C -0.498632 8 C 1.208454 9 C 0.040066 10 C 0.167742 11 C 0.040132 12 C -0.474103 13 C -0.563997 14 H 0.130102 15 H 0.081698 16 H 0.085949 17 O -0.552936 18 C -0.129509 19 H 0.138517 20 H 0.139658 21 H 0.137473 22 O -0.479454 23 H 0.316936 24 H 0.148589 25 H 0.174320 26 C 0.571050 27 O -0.497417 28 C -0.529741 29 H 0.143688 30 H 0.143480 31 H 0.144895 32 C -0.153035 33 C -0.270585 34 H 0.080268 35 H 0.094890 36 H 0.107293 37 H 0.081381 38 H 0.117289 39 H 0.132713 40 H 0.139971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143459 2 C 0.400715 3 C -0.065505 4 C 0.007245 5 C -0.218576 6 N 0.181082 7 C -0.175723 8 C 1.208454 9 C 0.040066 10 C 0.167742 11 C 0.126081 12 C -0.392405 13 C -0.433895 17 O -0.552936 18 C 0.286139 22 O -0.162519 26 C 0.571050 27 O -0.497417 28 C -0.097679 32 C -0.058145 33 C -0.190317 APT charges: 1 1 C 0.072549 2 C 0.094941 3 C -0.063996 4 C -0.073182 5 C 0.264108 6 N -0.793051 7 C 0.355565 8 C -0.044532 9 C 0.346812 10 C 0.470622 11 C -0.096804 12 C -0.058460 13 C -0.082181 14 H 0.078720 15 H 0.025812 16 H 0.049039 17 O -0.883862 18 C 0.533246 19 H 0.000350 20 H -0.030968 21 H -0.032145 22 O -0.653024 23 H 0.315397 24 H 0.010042 25 H 0.011492 26 C 1.125678 27 O -0.888937 28 C -0.060805 29 H 0.011466 30 H 0.016388 31 H 0.015735 32 C -0.049495 33 C -0.065131 34 H 0.020826 35 H 0.045593 36 H 0.045359 37 H 0.022782 38 H -0.012077 39 H -0.018907 40 H -0.024963 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016601 2 C 0.094941 3 C -0.041214 4 C -0.027823 5 C 0.264108 6 N -0.793051 7 C 0.377099 8 C -0.044532 9 C 0.346812 10 C 0.470622 11 C -0.047765 12 C -0.032648 13 C -0.003461 17 O -0.883862 18 C 0.470483 22 O -0.337627 26 C 1.125678 27 O -0.888937 28 C -0.017216 32 C -0.003902 33 C -0.044306 Electronic spatial extent (au): = 6768.0603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9296 Y= 5.3433 Z= 1.3408 Tot= 5.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.4666 YY= -133.0321 ZZ= -120.7612 XY= -2.6753 XZ= -4.5284 YZ= -0.7876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.6200 YY= -13.9454 ZZ= -1.6746 XY= -2.6753 XZ= -4.5284 YZ= -0.7876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.4556 YYY= 105.4632 ZZZ= -7.9734 XYY= -21.0604 XXY= 49.6796 XXZ= 10.0749 XZZ= 1.0307 YZZ= 0.8389 YYZ= 7.1231 XYZ= 0.1269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5028.3889 YYYY= -3247.1905 ZZZZ= -752.5327 XXXY= -240.8389 XXXZ= -106.9851 YYYX= -15.4525 YYYZ= -39.4793 ZZZX= -1.3357 ZZZY= -2.0371 XXYY= -1248.5602 XXZZ= -997.3241 YYZZ= -592.0325 XXYZ= -22.1639 YYXZ= 16.6624 ZZXY= -12.0063 N-N= 1.660217526537D+03 E-N=-5.511491155877D+03 KE= 9.361083905026D+02 Exact polarizability: 231.097 3.125 246.851 -18.888 -4.816 179.146 Approx polarizability: 310.587 7.986 379.659 -44.823 -13.848 315.920 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 --- -23.9085 -2.4009 -1.2687 -0.0016 -0.0004 -0.0002 Low frequencies --- 1.4422 16.3967 19.1084 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 62.6611993 60.2424677 63.2939860 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 -- -23.8990 16.3786 19.1063 Red. masses -- 1.0284 5.1558 4.6110 Frc consts -- 0.0003 0.0008 0.0010 IR Inten -- 0.0934 0.0868 0.4199 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.07 0.05 -0.10 0.23 -0.04 -0.05 2 6 -0.01 0.01 -0.00 -0.05 0.03 -0.07 0.16 -0.01 -0.03 3 6 -0.02 0.01 -0.01 -0.05 0.04 -0.06 0.08 0.07 -0.05 4 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.03 0.10 -0.03 5 6 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.04 0.04 0.01 6 7 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.06 0.03 7 6 0.00 -0.00 0.00 0.01 -0.04 -0.02 0.00 0.08 0.01 8 6 0.00 -0.00 -0.00 -0.01 -0.06 -0.04 -0.02 0.03 0.00 9 6 0.00 -0.00 -0.00 0.07 0.00 0.04 -0.05 0.02 0.03 10 6 0.00 -0.00 -0.00 0.05 -0.01 0.02 -0.08 -0.05 0.01 11 6 -0.00 -0.00 -0.00 -0.04 -0.08 -0.09 -0.09 -0.10 -0.04 12 6 -0.00 -0.00 -0.00 -0.12 -0.14 -0.18 -0.05 -0.09 -0.07 13 6 -0.00 -0.00 -0.00 -0.10 -0.12 -0.16 -0.02 -0.03 -0.05 14 1 -0.00 -0.00 -0.00 -0.16 -0.16 -0.22 0.00 -0.02 -0.07 15 1 -0.00 -0.00 -0.00 -0.19 -0.19 -0.27 -0.05 -0.13 -0.10 16 1 -0.00 -0.00 -0.00 -0.06 -0.09 -0.11 -0.11 -0.15 -0.06 17 8 0.00 -0.00 -0.00 0.13 0.05 0.12 -0.12 -0.05 0.03 18 6 0.00 0.00 -0.00 0.13 0.05 0.12 -0.16 -0.13 -0.00 19 1 0.00 0.00 -0.00 0.21 0.11 0.21 -0.19 -0.12 0.02 20 1 0.00 0.00 -0.00 0.10 0.12 0.01 -0.13 -0.16 -0.06 21 1 0.00 -0.00 -0.00 0.09 -0.07 0.14 -0.21 -0.16 0.01 22 8 0.00 -0.00 0.00 0.16 0.07 0.15 -0.05 0.07 0.07 23 1 0.00 -0.00 0.00 0.20 0.10 0.20 -0.08 0.05 0.08 24 1 0.00 -0.00 0.00 0.02 -0.04 -0.02 0.01 0.13 0.05 25 1 0.00 -0.00 0.00 0.04 -0.04 -0.01 0.02 0.10 -0.05 26 6 0.00 0.00 0.00 -0.02 0.01 0.07 -0.04 0.05 0.02 27 8 0.00 -0.00 0.00 -0.01 0.01 0.09 -0.06 0.06 0.01 28 6 -0.00 0.00 0.01 -0.04 0.04 0.10 -0.05 0.02 0.04 29 1 0.00 -0.00 0.00 -0.04 0.05 0.13 -0.00 -0.06 0.01 30 1 -0.00 0.01 0.00 -0.08 0.04 0.10 -0.03 0.10 0.01 31 1 -0.00 0.00 0.01 -0.02 0.05 0.12 -0.11 0.01 0.11 32 6 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.12 -0.04 0.02 33 6 -0.00 0.00 -0.00 -0.03 0.01 -0.05 0.18 -0.06 0.00 34 1 -0.00 0.00 -0.00 -0.04 -0.00 -0.06 0.24 -0.13 0.01 35 1 0.01 -0.00 0.00 -0.01 -0.03 -0.01 0.13 -0.08 0.05 36 1 -0.02 0.01 -0.01 -0.03 0.04 -0.02 -0.03 0.16 -0.04 37 1 -0.03 0.02 -0.02 -0.06 0.07 -0.07 0.07 0.12 -0.07 38 1 -0.44 0.24 -0.15 -0.06 0.03 -0.10 0.28 -0.09 -0.04 39 1 0.12 -0.15 0.57 -0.09 0.05 -0.14 0.26 0.01 -0.10 40 1 0.44 -0.16 -0.38 -0.08 0.08 -0.09 0.20 -0.06 -0.02 4 5 6 A A A Frequencies -- 28.7616 50.7883 62.7138 Red. masses -- 3.4386 3.8511 3.6596 Frc consts -- 0.0017 0.0059 0.0085 IR Inten -- 0.4836 2.5785 1.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 0.05 -0.01 0.05 0.12 -0.05 0.02 2 6 0.04 -0.00 -0.00 0.02 0.00 0.02 0.04 -0.01 0.02 3 6 0.21 -0.09 0.09 0.02 -0.01 0.01 0.03 0.02 0.03 4 6 0.19 -0.08 0.09 0.01 0.00 -0.02 -0.02 0.04 0.03 5 6 0.01 0.01 0.01 -0.00 0.03 -0.03 -0.05 0.03 0.03 6 7 0.00 0.01 0.02 0.01 0.03 -0.05 -0.04 0.02 0.07 7 6 0.01 0.01 0.02 0.03 0.02 -0.08 -0.03 -0.05 0.06 8 6 -0.00 0.00 0.01 0.01 -0.02 -0.09 -0.06 -0.04 0.02 9 6 0.00 0.00 0.00 -0.03 -0.04 -0.09 -0.05 -0.05 -0.03 10 6 -0.02 -0.01 -0.02 0.00 -0.05 -0.04 -0.07 -0.03 -0.06 11 6 -0.04 -0.02 -0.04 0.07 -0.04 0.01 -0.10 -0.01 -0.06 12 6 -0.04 -0.02 -0.04 0.10 -0.02 -0.00 -0.11 -0.01 -0.03 13 6 -0.02 -0.01 -0.01 0.07 -0.01 -0.05 -0.09 -0.03 0.01 14 1 -0.02 -0.01 -0.01 0.10 0.00 -0.05 -0.09 -0.02 0.05 15 1 -0.06 -0.03 -0.05 0.15 -0.02 0.03 -0.13 -0.00 -0.03 16 1 -0.06 -0.03 -0.06 0.09 -0.04 0.05 -0.11 -0.00 -0.09 17 8 -0.02 -0.01 -0.02 -0.04 -0.06 -0.03 -0.05 -0.03 -0.08 18 6 -0.05 -0.03 -0.07 0.13 0.03 0.20 0.12 0.13 0.11 19 1 -0.05 -0.03 -0.07 0.12 0.05 0.24 0.19 0.16 0.14 20 1 -0.03 -0.04 -0.10 0.04 0.10 0.37 -0.00 0.25 0.24 21 1 -0.09 -0.03 -0.06 0.35 0.03 0.17 0.32 0.11 0.08 22 8 0.02 0.02 0.02 -0.10 -0.05 -0.14 -0.03 -0.07 -0.03 23 1 0.01 0.01 0.02 -0.10 -0.05 -0.11 -0.01 -0.06 -0.04 24 1 0.01 0.01 0.02 0.03 0.04 -0.06 -0.04 -0.08 0.03 25 1 0.01 0.01 0.01 0.05 0.03 -0.11 -0.00 -0.07 0.10 26 6 -0.01 0.01 0.04 -0.07 0.04 0.06 0.08 0.03 -0.01 27 8 -0.04 0.02 0.07 -0.10 0.05 0.09 0.15 -0.01 -0.02 28 6 0.01 -0.01 0.01 -0.13 0.03 0.15 0.12 0.10 -0.09 29 1 -0.05 0.15 0.11 -0.13 0.16 0.30 0.12 -0.03 -0.26 30 1 -0.02 -0.21 0.10 -0.25 -0.13 0.20 0.23 0.30 -0.16 31 1 0.10 0.00 -0.18 -0.06 0.04 0.04 0.08 0.11 0.07 32 6 -0.15 0.10 -0.08 -0.00 0.04 -0.03 -0.06 0.01 0.01 33 6 -0.14 0.09 -0.09 0.01 0.03 0.00 -0.01 -0.01 0.01 34 1 -0.27 0.16 -0.16 0.01 0.04 0.01 -0.00 -0.03 -0.00 35 1 -0.29 0.16 -0.15 -0.01 0.06 -0.04 -0.09 0.01 0.01 36 1 0.31 -0.14 0.17 0.00 -0.01 -0.03 -0.01 0.06 0.04 37 1 0.35 -0.16 0.16 0.03 -0.03 0.02 0.07 0.02 0.03 38 1 -0.00 0.02 -0.04 0.07 -0.01 0.07 0.17 -0.09 0.04 39 1 0.07 -0.02 0.05 0.06 -0.00 0.05 0.16 0.00 -0.01 40 1 0.11 -0.02 -0.06 0.03 -0.04 0.07 0.09 -0.09 0.05 7 8 9 A A A Frequencies -- 76.0242 84.2650 99.0522 Red. masses -- 4.0435 2.1143 1.6605 Frc consts -- 0.0138 0.0088 0.0096 IR Inten -- 2.0176 3.6024 0.5463 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.16 -0.06 0.03 0.02 0.02 -0.01 -0.02 2 6 0.02 -0.04 0.04 -0.01 0.01 0.01 0.00 -0.00 -0.00 3 6 -0.05 -0.03 -0.02 0.01 -0.02 0.01 0.03 -0.01 0.02 4 6 -0.10 0.01 -0.10 0.03 -0.03 -0.01 0.02 -0.00 0.04 5 6 -0.08 0.04 -0.11 0.04 -0.01 -0.02 -0.02 0.00 0.03 6 7 -0.02 0.01 -0.11 0.03 -0.00 -0.03 -0.03 0.00 0.03 7 6 -0.06 -0.08 -0.05 0.01 0.02 -0.01 0.01 0.00 -0.02 8 6 -0.03 -0.05 -0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.04 9 6 0.02 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.02 10 6 0.05 0.01 0.05 -0.01 -0.01 -0.02 0.03 0.01 0.02 11 6 0.05 0.03 0.06 -0.01 -0.02 -0.02 0.04 0.01 0.02 12 6 0.01 0.00 0.03 0.01 -0.01 -0.02 0.03 -0.00 -0.00 13 6 -0.03 -0.04 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.03 14 1 -0.06 -0.06 -0.03 0.03 0.01 -0.00 0.01 -0.01 -0.05 15 1 0.00 0.01 0.04 0.01 -0.01 -0.02 0.04 -0.00 0.00 16 1 0.08 0.06 0.09 -0.02 -0.03 -0.03 0.06 0.02 0.05 17 8 0.09 0.04 0.07 -0.02 -0.02 -0.02 0.04 0.02 0.05 18 6 -0.05 -0.06 -0.11 0.01 0.00 0.03 -0.02 -0.03 -0.01 19 1 -0.06 -0.08 -0.15 0.01 0.01 0.04 -0.03 -0.04 -0.02 20 1 0.04 -0.13 -0.24 -0.01 0.02 0.06 0.02 -0.06 -0.06 21 1 -0.23 -0.03 -0.09 0.06 -0.00 0.02 -0.08 -0.03 -0.00 22 8 0.02 -0.04 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.04 23 1 0.04 -0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.02 24 1 -0.11 -0.14 -0.11 0.01 0.03 0.00 0.03 0.01 -0.01 25 1 -0.05 -0.11 0.03 0.00 0.03 -0.02 0.02 0.00 -0.03 26 6 0.00 0.07 0.02 -0.03 -0.00 0.03 -0.01 -0.00 0.01 27 8 0.01 0.04 0.15 -0.13 0.03 0.16 0.05 -0.02 -0.09 28 6 0.03 0.17 -0.03 0.07 -0.04 -0.12 -0.07 0.03 0.09 29 1 -0.02 0.18 -0.08 0.15 -0.43 -0.48 0.10 -0.38 -0.16 30 1 0.04 0.20 -0.05 0.34 0.40 -0.27 0.02 0.54 -0.12 31 1 0.08 0.19 -0.00 -0.18 -0.08 0.21 -0.31 0.00 0.55 32 6 -0.06 0.06 -0.08 0.04 0.01 -0.00 -0.06 0.00 0.00 33 6 -0.01 0.02 -0.00 0.01 0.02 0.01 -0.05 0.00 -0.02 34 1 0.04 0.03 0.04 0.00 0.04 0.02 -0.07 0.01 -0.04 35 1 -0.05 0.09 -0.09 0.05 0.03 -0.01 -0.09 0.01 -0.01 36 1 -0.13 -0.00 -0.13 0.03 -0.05 -0.02 0.04 0.00 0.06 37 1 -0.05 -0.07 -0.00 -0.01 -0.04 0.01 0.07 -0.01 0.03 38 1 0.26 -0.13 0.22 -0.09 0.06 0.02 0.02 -0.02 -0.03 39 1 0.19 -0.05 0.13 -0.08 -0.01 0.04 0.03 0.01 -0.03 40 1 0.05 -0.24 0.22 -0.04 0.05 0.01 0.02 -0.00 -0.03 10 11 12 A A A Frequencies -- 129.5813 159.6234 162.9988 Red. masses -- 4.6967 5.4890 4.3383 Frc consts -- 0.0465 0.0824 0.0679 IR Inten -- 1.3625 0.3111 3.4526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.07 -0.01 -0.10 -0.05 0.16 -0.05 -0.02 2 6 -0.02 -0.03 -0.01 -0.05 -0.09 -0.02 -0.05 0.05 -0.02 3 6 -0.03 -0.06 -0.04 -0.05 -0.05 0.00 -0.09 0.13 -0.01 4 6 -0.01 -0.05 -0.09 -0.06 -0.05 0.03 -0.11 0.11 0.05 5 6 0.01 -0.02 -0.10 -0.05 -0.06 0.04 -0.09 0.04 0.09 6 7 0.05 -0.03 -0.12 -0.03 -0.07 0.06 -0.05 0.02 0.10 7 6 -0.02 -0.02 -0.00 0.03 -0.01 -0.03 0.03 0.02 -0.00 8 6 0.05 0.04 0.08 0.03 0.12 -0.11 0.02 -0.03 -0.03 9 6 0.06 0.04 0.09 0.02 0.13 -0.07 0.06 -0.01 0.00 10 6 -0.04 -0.02 -0.03 0.00 0.07 -0.05 0.05 -0.03 -0.02 11 6 -0.05 -0.02 -0.03 0.06 0.04 -0.04 0.09 -0.01 0.02 12 6 0.02 0.04 0.06 0.09 0.06 -0.07 0.10 -0.00 0.03 13 6 0.05 0.05 0.10 0.06 0.10 -0.11 0.06 -0.03 -0.02 14 1 0.05 0.06 0.12 0.09 0.11 -0.15 0.06 -0.03 -0.04 15 1 0.03 0.05 0.08 0.12 0.04 -0.06 0.13 0.02 0.07 16 1 -0.11 -0.06 -0.10 0.06 0.01 -0.02 0.11 -0.00 0.04 17 8 -0.14 -0.10 -0.17 -0.12 0.04 0.02 -0.01 -0.08 -0.09 18 6 0.01 0.03 0.02 -0.11 -0.11 0.15 0.05 -0.05 -0.02 19 1 -0.02 -0.00 -0.03 -0.26 -0.12 0.21 -0.04 -0.11 -0.11 20 1 -0.06 0.06 0.26 -0.05 -0.19 0.21 0.06 -0.10 0.16 21 1 0.24 0.12 -0.02 -0.01 -0.13 0.14 0.16 0.09 -0.05 22 8 0.15 0.10 0.19 -0.00 0.19 -0.04 0.13 0.03 0.07 23 1 0.10 0.07 0.14 -0.02 0.18 -0.01 0.14 0.03 0.06 24 1 -0.08 -0.05 -0.04 0.15 -0.08 -0.06 0.08 0.06 0.04 25 1 -0.09 -0.03 0.04 -0.03 -0.03 0.03 0.07 0.03 -0.05 26 6 0.01 -0.00 -0.02 0.06 -0.03 0.07 -0.06 -0.02 0.00 27 8 0.05 -0.02 -0.05 0.13 -0.08 0.15 -0.12 0.02 -0.04 28 6 -0.09 0.06 0.14 0.12 0.10 -0.01 0.00 -0.13 -0.10 29 1 0.02 -0.12 0.10 0.01 0.22 -0.02 -0.02 -0.14 -0.14 30 1 -0.18 0.30 0.01 0.12 0.02 0.03 0.11 -0.19 -0.06 31 1 -0.20 0.05 0.41 0.25 0.13 -0.08 -0.04 -0.16 -0.20 32 6 -0.01 0.03 -0.09 -0.07 -0.09 0.02 -0.14 0.03 0.04 33 6 -0.02 0.03 -0.04 -0.07 -0.10 -0.01 -0.12 0.03 -0.02 34 1 -0.03 0.07 -0.03 -0.07 -0.11 -0.02 -0.12 -0.01 -0.05 35 1 0.00 0.06 -0.11 -0.09 -0.12 0.03 -0.17 -0.00 0.05 36 1 -0.01 -0.09 -0.11 -0.06 -0.05 0.04 -0.11 0.16 0.08 37 1 -0.03 -0.10 -0.02 -0.04 -0.03 -0.01 -0.07 0.17 -0.03 38 1 0.04 -0.02 0.11 0.00 -0.14 -0.06 0.28 -0.17 -0.01 39 1 0.00 -0.05 0.08 0.02 -0.07 -0.06 0.29 0.11 -0.08 40 1 -0.04 -0.11 0.10 -0.01 -0.11 -0.05 0.11 -0.17 0.01 13 14 15 A A A Frequencies -- 192.3647 223.1176 236.0214 Red. masses -- 2.4998 1.7709 3.5096 Frc consts -- 0.0545 0.0519 0.1152 IR Inten -- 0.6139 0.4838 1.3079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.06 0.03 -0.00 0.06 0.01 -0.05 -0.01 2 6 0.05 -0.03 0.03 -0.02 0.04 -0.02 -0.04 -0.02 -0.01 3 6 0.08 -0.04 0.05 -0.03 0.03 -0.04 -0.04 -0.01 -0.01 4 6 0.03 -0.01 0.04 0.02 0.00 -0.03 -0.02 -0.02 0.01 5 6 -0.03 0.01 0.01 0.06 -0.01 -0.02 0.01 -0.03 0.02 6 7 -0.06 0.03 -0.00 0.05 -0.02 0.01 0.02 -0.01 0.01 7 6 -0.04 -0.02 -0.05 0.02 -0.01 0.03 0.05 0.07 -0.04 8 6 -0.06 -0.06 -0.06 0.00 0.01 0.02 0.03 0.03 -0.03 9 6 -0.00 -0.02 0.00 0.00 0.02 0.01 -0.04 0.00 0.04 10 6 0.02 -0.00 0.02 0.01 0.04 0.03 -0.04 -0.06 0.07 11 6 0.08 0.05 0.09 0.00 0.04 0.03 -0.00 -0.10 0.06 12 6 0.02 0.01 0.03 -0.07 -0.01 -0.05 0.07 -0.09 -0.01 13 6 -0.07 -0.07 -0.09 -0.07 -0.02 -0.05 0.08 -0.02 -0.04 14 1 -0.12 -0.11 -0.14 -0.11 -0.05 -0.08 0.12 -0.00 -0.08 15 1 0.05 0.03 0.07 -0.10 -0.04 -0.09 0.13 -0.14 -0.03 16 1 0.14 0.10 0.18 0.03 0.06 0.06 -0.00 -0.14 0.09 17 8 -0.04 -0.05 -0.07 -0.02 0.02 0.01 0.03 -0.05 0.01 18 6 0.01 0.00 -0.03 -0.02 0.00 0.02 0.05 0.21 -0.17 19 1 -0.21 -0.18 -0.32 -0.33 -0.23 -0.34 0.21 0.16 -0.38 20 1 0.08 -0.18 0.35 0.11 -0.26 0.43 -0.03 0.29 -0.10 21 1 0.18 0.40 -0.09 0.13 0.47 -0.05 -0.02 0.40 -0.18 22 8 0.05 0.02 0.06 -0.05 -0.01 -0.04 -0.18 0.11 0.07 23 1 0.06 0.03 0.07 -0.04 -0.01 -0.03 -0.27 0.05 0.18 24 1 -0.04 -0.01 -0.04 0.03 -0.02 0.03 0.09 0.15 0.03 25 1 0.01 -0.02 -0.04 0.01 -0.01 0.04 0.03 0.11 -0.14 26 6 -0.03 0.05 -0.01 0.04 -0.04 0.02 0.02 -0.01 0.02 27 8 -0.00 0.03 -0.00 0.02 -0.03 0.01 0.03 -0.02 0.04 28 6 -0.01 0.10 -0.04 0.03 -0.09 0.04 0.03 0.03 0.01 29 1 -0.06 0.15 -0.04 0.07 -0.13 0.06 0.01 0.05 -0.00 30 1 -0.01 0.07 -0.03 0.02 -0.07 0.04 0.03 0.02 0.01 31 1 0.04 0.11 -0.07 -0.03 -0.10 0.06 0.06 0.04 0.01 32 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.02 -0.03 0.00 33 6 0.07 -0.05 0.05 -0.02 0.05 -0.03 -0.04 -0.02 -0.02 34 1 0.09 -0.07 0.05 -0.03 0.07 -0.03 -0.05 -0.02 -0.02 35 1 0.02 -0.04 0.04 0.04 0.04 -0.03 -0.02 -0.04 0.01 36 1 0.02 -0.00 0.04 0.02 -0.01 -0.04 -0.01 -0.03 0.01 37 1 0.09 -0.04 0.06 -0.05 0.02 -0.04 -0.04 0.00 -0.01 38 1 -0.18 0.07 -0.11 0.10 0.01 0.10 0.03 -0.08 -0.01 39 1 -0.15 -0.03 -0.04 0.06 0.03 0.06 0.04 -0.02 -0.02 40 1 -0.01 0.18 -0.10 -0.01 -0.09 0.09 -0.00 -0.08 -0.01 16 17 18 A A A Frequencies -- 265.4037 313.2082 323.9414 Red. masses -- 2.3992 4.0061 3.0049 Frc consts -- 0.0996 0.2315 0.1858 IR Inten -- 1.3511 0.7639 2.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.06 0.02 -0.07 -0.08 -0.09 -0.08 0.16 2 6 0.00 0.05 -0.02 -0.07 -0.04 0.01 -0.03 -0.03 -0.13 3 6 0.00 0.03 -0.03 -0.06 -0.03 0.03 0.00 -0.00 -0.09 4 6 0.04 0.01 -0.03 -0.01 -0.05 0.04 0.05 -0.01 0.01 5 6 0.04 -0.01 -0.01 0.03 -0.02 0.03 0.05 -0.02 0.03 6 7 0.02 -0.02 0.03 0.05 0.02 -0.05 -0.05 0.04 0.13 7 6 0.01 -0.04 -0.00 0.03 0.13 0.02 0.04 0.15 0.03 8 6 -0.06 -0.04 -0.07 0.09 0.06 0.13 -0.03 -0.02 -0.00 9 6 -0.04 -0.01 -0.02 0.11 0.07 0.15 -0.03 -0.03 -0.02 10 6 -0.02 0.00 0.00 0.11 0.08 0.12 -0.02 -0.01 -0.03 11 6 0.07 0.08 0.12 0.08 0.06 0.09 0.01 0.01 0.00 12 6 0.02 0.04 0.04 -0.08 -0.05 -0.08 0.01 0.01 0.02 13 6 -0.11 -0.06 -0.11 -0.06 -0.06 -0.06 -0.00 -0.02 0.01 14 1 -0.18 -0.11 -0.18 -0.18 -0.15 -0.20 0.01 -0.00 0.03 15 1 0.06 0.06 0.08 -0.22 -0.14 -0.24 0.03 0.04 0.05 16 1 0.14 0.13 0.21 0.04 0.03 0.04 0.03 0.03 0.03 17 8 -0.08 -0.03 -0.06 -0.07 -0.06 -0.11 0.02 0.01 0.01 18 6 -0.03 0.02 -0.01 0.00 -0.03 -0.00 0.00 -0.01 0.01 19 1 0.25 0.23 0.31 0.14 0.10 0.21 -0.02 -0.02 0.00 20 1 -0.18 0.28 -0.34 -0.10 0.13 -0.13 0.02 -0.04 0.01 21 1 -0.12 -0.39 0.04 0.03 -0.27 0.01 -0.00 -0.00 0.01 22 8 -0.02 0.04 0.04 -0.02 -0.10 -0.08 0.06 -0.05 0.01 23 1 -0.01 0.05 0.08 -0.05 -0.13 -0.19 0.14 0.00 0.01 24 1 0.03 -0.06 -0.01 -0.01 0.24 0.11 0.09 0.34 0.20 25 1 0.04 -0.05 0.02 -0.01 0.18 -0.11 0.10 0.23 -0.21 26 6 0.03 -0.03 0.02 0.00 0.03 -0.03 -0.02 0.04 0.03 27 8 0.03 -0.03 0.02 -0.03 0.05 -0.02 -0.01 0.04 -0.03 28 6 0.03 -0.08 0.03 -0.01 0.09 -0.01 0.01 0.08 -0.01 29 1 0.06 -0.11 0.04 -0.03 0.12 -0.01 -0.05 0.12 -0.05 30 1 0.04 -0.08 0.04 -0.05 0.10 -0.02 0.04 0.06 -0.00 31 1 -0.02 -0.10 0.02 0.04 0.11 0.01 0.07 0.10 -0.04 32 6 0.03 0.02 -0.02 0.01 -0.03 0.02 0.03 -0.08 -0.04 33 6 0.00 0.05 -0.02 -0.05 -0.02 0.01 -0.00 -0.04 -0.13 34 1 -0.00 0.05 -0.02 -0.05 0.01 0.03 -0.02 -0.06 -0.15 35 1 0.05 0.03 -0.02 0.01 -0.05 0.03 -0.00 -0.15 -0.01 36 1 0.04 0.01 -0.02 -0.00 -0.09 0.02 0.08 -0.01 0.03 37 1 -0.01 0.02 -0.03 -0.06 -0.02 0.03 0.04 0.06 -0.12 38 1 0.05 0.07 0.10 0.03 -0.19 -0.13 0.01 0.14 0.32 39 1 0.02 0.02 0.07 0.10 0.02 -0.11 -0.16 -0.18 0.24 40 1 -0.02 -0.03 0.08 0.04 -0.08 -0.10 -0.21 -0.26 0.24 19 20 21 A A A Frequencies -- 337.0347 360.0560 369.3962 Red. masses -- 3.4402 4.3132 3.8164 Frc consts -- 0.2302 0.3294 0.3068 IR Inten -- 1.7203 2.6944 2.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.11 -0.02 0.01 -0.00 -0.07 -0.11 -0.08 2 6 0.14 -0.05 -0.03 0.05 -0.03 0.02 0.03 -0.15 0.06 3 6 0.09 0.01 -0.05 0.02 -0.01 0.01 -0.02 -0.08 0.05 4 6 -0.06 0.09 -0.04 -0.05 0.03 -0.02 -0.12 0.00 -0.04 5 6 -0.10 0.05 -0.02 -0.04 0.02 -0.02 -0.04 0.07 -0.05 6 7 -0.07 0.01 0.09 0.00 0.00 0.00 0.07 0.08 0.01 7 6 -0.03 -0.09 0.05 0.01 0.00 -0.01 0.06 0.08 0.02 8 6 0.06 0.07 0.05 0.01 0.01 0.00 -0.01 -0.03 -0.01 9 6 0.10 0.08 0.07 -0.01 0.02 0.02 -0.04 -0.04 -0.03 10 6 0.09 0.03 0.08 -0.05 0.05 0.03 -0.03 -0.02 -0.04 11 6 0.03 -0.02 0.00 0.06 -0.07 -0.00 -0.02 0.04 0.02 12 6 -0.00 -0.06 -0.05 0.09 -0.07 -0.04 -0.03 0.04 0.02 13 6 0.03 0.02 -0.01 0.09 -0.05 -0.04 -0.04 -0.00 0.00 14 1 0.01 -0.01 -0.09 0.12 -0.04 -0.08 -0.06 -0.00 0.04 15 1 -0.07 -0.13 -0.16 0.09 -0.09 -0.05 -0.00 0.07 0.06 16 1 -0.03 -0.08 -0.08 0.04 -0.13 0.02 0.03 0.09 0.06 17 8 0.00 -0.06 -0.06 -0.17 0.05 0.10 0.03 0.01 -0.01 18 6 0.04 -0.03 -0.02 -0.20 0.24 0.01 0.02 -0.04 0.01 19 1 0.09 0.01 0.03 -0.02 0.23 -0.11 -0.02 -0.04 0.03 20 1 0.00 0.03 -0.04 -0.28 0.34 0.01 0.05 -0.08 0.00 21 1 0.07 -0.09 -0.02 -0.27 0.33 0.01 0.03 -0.06 0.01 22 8 -0.08 0.05 -0.04 0.18 -0.17 -0.06 -0.02 0.01 0.03 23 1 -0.21 -0.04 -0.09 0.34 -0.06 -0.21 0.01 0.04 0.11 24 1 -0.01 -0.25 -0.08 0.03 -0.03 -0.03 0.05 0.19 0.11 25 1 -0.08 -0.16 0.26 -0.01 -0.01 0.02 0.12 0.12 -0.12 26 6 -0.02 0.00 0.03 0.02 0.01 0.01 0.10 0.12 0.04 27 8 -0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.17 -0.01 28 6 -0.00 -0.06 -0.00 0.02 -0.06 0.02 0.11 -0.15 0.09 29 1 0.00 -0.08 -0.03 0.06 -0.09 0.03 0.27 -0.30 0.17 30 1 0.06 -0.07 0.01 0.04 -0.07 0.03 0.17 -0.21 0.13 31 1 -0.04 -0.08 -0.05 -0.04 -0.08 -0.00 -0.15 -0.25 0.01 32 6 -0.09 0.01 -0.05 -0.05 0.02 -0.02 -0.07 0.03 -0.08 33 6 0.07 -0.05 -0.05 0.02 -0.02 0.00 0.01 -0.05 0.00 34 1 0.08 -0.10 -0.08 0.02 -0.02 0.00 0.02 0.01 0.05 35 1 -0.16 0.00 -0.06 -0.08 0.03 -0.04 -0.13 0.04 -0.10 36 1 -0.09 0.16 -0.03 -0.08 0.05 -0.04 -0.19 -0.03 -0.13 37 1 0.13 0.05 -0.06 0.02 -0.01 0.00 -0.01 -0.07 0.04 38 1 -0.14 0.27 0.19 -0.07 0.03 -0.02 -0.16 -0.15 -0.16 39 1 -0.30 -0.19 0.16 -0.08 -0.05 -0.01 -0.13 -0.15 -0.13 40 1 -0.14 0.11 0.15 -0.01 0.08 -0.01 -0.01 0.07 -0.11 22 23 24 A A A Frequencies -- 403.1365 426.2974 437.3109 Red. masses -- 2.8335 2.8977 1.1026 Frc consts -- 0.2713 0.3103 0.1242 IR Inten -- 8.5058 0.0047 88.6353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.13 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.03 -0.01 0.01 0.16 -0.09 0.08 0.00 -0.00 0.00 4 6 0.07 -0.06 0.06 -0.17 0.10 -0.09 -0.00 -0.00 -0.00 5 6 0.03 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 0.08 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.01 7 6 -0.03 -0.17 0.05 0.00 0.00 0.00 -0.00 -0.01 0.02 8 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.02 0.02 9 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 11 6 0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 12 6 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 13 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 16 1 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 17 8 -0.02 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.01 -0.01 18 6 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 1 0.02 0.03 -0.04 0.00 0.00 -0.00 0.01 -0.00 -0.01 20 1 -0.04 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 21 1 -0.04 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 22 8 -0.00 0.04 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.05 23 1 -0.08 -0.02 -0.07 -0.02 -0.02 -0.03 0.58 0.43 0.68 24 1 -0.08 -0.49 -0.22 0.01 0.00 0.01 -0.00 -0.04 -0.01 25 1 -0.01 -0.32 0.47 -0.00 0.00 -0.00 -0.02 -0.02 0.05 26 6 0.02 0.12 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 8 -0.05 0.17 -0.07 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 28 6 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 29 1 0.07 -0.05 0.04 -0.01 0.01 -0.00 -0.01 0.01 -0.01 30 1 0.05 -0.04 0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 31 1 -0.08 -0.04 -0.04 0.01 0.00 -0.02 0.01 0.01 0.00 32 6 0.09 -0.06 0.03 0.17 -0.09 0.08 0.00 -0.00 -0.00 33 6 -0.02 -0.01 -0.02 -0.16 0.10 -0.08 -0.00 0.00 0.00 34 1 0.02 -0.01 0.01 -0.35 0.21 -0.18 -0.00 0.00 0.00 35 1 0.15 -0.13 0.08 0.37 -0.21 0.19 0.01 -0.00 -0.00 36 1 0.15 -0.13 0.08 -0.35 0.20 -0.19 -0.00 -0.00 -0.01 37 1 0.02 -0.01 0.02 0.36 -0.21 0.19 0.01 -0.01 0.01 38 1 0.07 -0.11 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 39 1 0.10 0.01 0.03 0.01 0.01 0.01 0.00 0.00 -0.00 40 1 -0.04 -0.24 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 446.0807 476.9329 504.8759 Red. masses -- 4.3392 3.5602 4.9717 Frc consts -- 0.5087 0.4771 0.7467 IR Inten -- 1.4082 1.2257 4.6902 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.06 0.02 0.02 0.00 -0.00 0.00 0.00 2 6 -0.02 -0.02 0.13 -0.12 0.08 -0.03 -0.02 0.02 -0.03 3 6 -0.07 -0.06 0.05 0.01 -0.02 0.01 0.02 0.00 -0.00 4 6 0.03 -0.05 -0.17 0.07 -0.04 -0.02 -0.01 0.00 0.03 5 6 0.10 -0.02 -0.14 -0.08 0.03 -0.08 -0.04 0.02 0.01 6 7 -0.13 0.02 0.26 -0.17 0.04 0.02 -0.00 0.01 -0.09 7 6 -0.01 0.02 0.14 -0.13 0.07 -0.11 -0.14 0.12 0.13 8 6 -0.03 0.04 0.02 -0.08 -0.00 -0.05 -0.03 0.19 0.14 9 6 -0.00 0.03 -0.04 0.03 0.06 0.08 -0.07 0.06 -0.17 10 6 0.01 -0.02 -0.01 0.06 0.06 0.09 -0.07 -0.14 -0.11 11 6 0.04 -0.03 0.01 -0.04 -0.04 -0.04 0.09 -0.05 0.11 12 6 0.02 -0.05 0.00 0.03 -0.01 0.02 -0.06 -0.13 0.05 13 6 0.01 -0.00 -0.01 0.03 0.02 0.02 -0.06 0.03 -0.01 14 1 0.05 0.01 -0.06 0.08 0.04 0.02 0.01 0.03 -0.19 15 1 0.03 -0.05 0.00 0.03 -0.02 0.01 -0.04 -0.17 0.02 16 1 0.06 -0.02 0.03 -0.15 -0.15 -0.16 0.27 0.15 0.28 17 8 0.01 -0.02 0.01 0.01 -0.01 -0.04 0.05 -0.10 0.07 18 6 0.02 -0.00 -0.01 0.03 -0.03 -0.01 0.07 -0.02 -0.04 19 1 0.04 -0.00 -0.03 0.00 -0.02 0.01 0.16 -0.03 -0.10 20 1 0.01 0.01 -0.01 0.03 -0.03 0.00 0.04 0.02 -0.05 21 1 0.00 0.01 -0.01 0.07 -0.05 -0.02 -0.01 0.04 -0.03 22 8 0.03 0.03 -0.03 0.01 -0.04 -0.02 0.13 0.09 -0.11 23 1 -0.05 -0.02 -0.13 0.08 0.01 -0.02 0.11 0.07 -0.25 24 1 0.09 -0.01 0.13 -0.09 0.19 -0.00 -0.20 0.04 0.06 25 1 -0.00 0.01 0.16 -0.09 0.12 -0.26 -0.29 0.11 0.20 26 6 -0.07 -0.03 0.09 -0.02 0.08 0.04 0.03 0.01 -0.09 27 8 -0.02 -0.03 -0.07 0.16 -0.02 0.08 0.06 -0.03 0.08 28 6 -0.02 0.05 -0.02 0.01 -0.12 0.02 -0.03 -0.04 -0.01 29 1 -0.15 0.12 -0.14 0.15 -0.26 0.07 0.10 -0.11 0.13 30 1 0.07 0.06 -0.01 0.15 -0.22 0.09 -0.14 -0.06 -0.02 31 1 0.11 0.09 -0.06 -0.26 -0.23 -0.13 -0.16 -0.08 0.03 32 6 0.07 0.06 -0.16 0.06 -0.02 -0.00 -0.01 -0.01 0.03 33 6 -0.00 0.06 0.08 0.02 -0.00 0.03 0.01 -0.01 -0.01 34 1 -0.02 0.21 0.16 0.15 -0.06 0.11 0.04 -0.05 -0.00 35 1 0.12 0.23 -0.24 0.22 -0.06 0.05 0.00 -0.05 0.06 36 1 -0.04 -0.16 -0.31 0.19 -0.13 0.04 0.03 0.00 0.07 37 1 -0.22 -0.16 0.07 0.11 -0.13 0.09 0.08 -0.01 0.01 38 1 -0.04 -0.18 -0.18 0.08 -0.03 0.02 0.02 0.02 0.02 39 1 0.08 0.09 -0.13 0.14 0.13 0.04 0.01 0.01 0.02 40 1 0.10 0.12 -0.12 0.01 -0.13 -0.01 -0.01 -0.04 0.01 28 29 30 A A A Frequencies -- 533.6089 557.4992 561.1566 Red. masses -- 5.2049 2.9190 4.8354 Frc consts -- 0.8732 0.5345 0.8971 IR Inten -- 2.7065 18.7075 9.4055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.04 -0.00 -0.01 -0.01 -0.00 2 6 -0.04 0.03 -0.02 0.11 -0.09 0.06 -0.02 0.00 -0.01 3 6 0.02 -0.01 0.01 -0.06 0.04 -0.01 0.00 -0.00 0.01 4 6 0.00 -0.00 -0.00 0.02 0.01 0.03 0.00 0.01 -0.00 5 6 -0.05 0.03 -0.03 0.16 -0.06 0.08 -0.01 0.02 -0.01 6 7 -0.02 0.01 -0.01 -0.02 0.04 -0.01 0.00 0.01 0.01 7 6 -0.06 0.01 0.10 -0.09 0.02 0.01 0.08 -0.02 -0.08 8 6 0.05 0.03 0.14 -0.07 0.05 -0.03 0.08 0.15 -0.09 9 6 -0.15 -0.08 0.03 -0.02 0.07 0.08 -0.14 -0.03 0.02 10 6 -0.13 0.08 -0.13 -0.04 0.03 0.03 -0.13 -0.05 0.10 11 6 0.15 0.03 -0.00 -0.07 -0.07 -0.03 -0.14 0.06 0.21 12 6 0.10 -0.07 -0.16 0.10 0.02 0.06 -0.05 0.05 -0.14 13 6 0.15 -0.13 -0.01 -0.02 -0.01 -0.10 0.06 0.25 -0.09 14 1 0.16 -0.14 -0.08 0.00 -0.02 -0.19 0.05 0.26 -0.05 15 1 -0.01 -0.04 -0.20 0.21 0.04 0.14 0.07 -0.18 -0.28 16 1 0.30 -0.05 0.27 -0.13 -0.19 -0.07 -0.07 0.02 0.35 17 8 0.04 0.24 -0.15 0.04 0.04 -0.04 0.04 -0.06 -0.00 18 6 0.00 -0.02 0.01 0.05 -0.03 -0.02 0.08 -0.06 -0.03 19 1 -0.26 0.01 0.21 -0.05 -0.03 0.03 0.07 -0.05 -0.00 20 1 0.15 -0.19 -0.00 0.09 -0.09 -0.01 0.08 -0.07 -0.03 21 1 0.11 -0.18 0.01 0.08 -0.07 -0.02 0.08 -0.08 -0.02 22 8 -0.09 -0.07 0.15 0.00 -0.06 -0.00 0.07 -0.16 0.08 23 1 -0.09 -0.07 0.12 0.07 -0.01 -0.09 0.22 -0.06 -0.12 24 1 -0.11 -0.10 -0.00 -0.09 -0.14 -0.12 0.16 -0.24 -0.25 25 1 -0.15 -0.03 0.23 -0.09 -0.06 0.20 -0.02 -0.11 0.20 26 6 -0.00 0.01 -0.03 0.02 0.04 -0.08 -0.05 -0.00 0.06 27 8 0.02 -0.02 0.03 0.04 0.01 0.05 0.01 -0.02 -0.02 28 6 -0.03 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 -0.00 -0.01 29 1 0.01 -0.04 0.02 0.08 -0.05 0.11 -0.09 0.01 -0.11 30 1 -0.06 -0.02 -0.02 -0.14 -0.03 -0.03 0.12 -0.01 0.02 31 1 -0.07 -0.03 -0.00 -0.14 -0.04 0.00 0.02 0.00 -0.08 32 6 0.00 -0.00 -0.00 0.03 -0.01 0.01 0.00 0.01 -0.01 33 6 0.02 -0.01 0.01 -0.06 0.04 -0.04 0.01 -0.00 0.00 34 1 0.09 -0.05 0.05 -0.31 0.20 -0.16 0.05 -0.01 0.03 35 1 0.07 -0.04 0.03 -0.18 0.09 -0.08 0.03 -0.01 0.00 36 1 0.07 -0.04 0.03 -0.18 0.11 -0.09 0.02 -0.02 0.00 37 1 0.10 -0.06 0.05 -0.29 0.21 -0.15 0.04 -0.01 0.02 38 1 0.02 -0.01 0.01 -0.06 -0.02 -0.03 -0.00 -0.02 -0.00 39 1 0.04 0.03 0.02 -0.11 -0.12 -0.05 0.01 -0.00 0.00 40 1 -0.00 -0.06 -0.00 -0.00 0.12 0.01 -0.01 -0.03 -0.01 31 32 33 A A A Frequencies -- 575.0822 590.3435 598.5287 Red. masses -- 3.5215 5.0456 2.9916 Frc consts -- 0.6862 1.0360 0.6314 IR Inten -- 9.8255 3.6587 17.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.11 0.23 0.06 0.00 -0.01 -0.00 2 6 0.08 -0.05 0.04 0.09 0.08 0.03 0.04 -0.03 0.01 3 6 -0.04 0.03 -0.01 -0.02 -0.07 -0.12 -0.02 -0.00 -0.03 4 6 0.03 -0.01 0.02 -0.01 -0.12 -0.07 -0.00 -0.02 0.03 5 6 0.10 -0.05 0.05 -0.04 -0.19 -0.00 0.03 -0.01 0.03 6 7 -0.05 0.03 -0.00 -0.02 -0.09 -0.03 0.03 0.01 -0.11 7 6 -0.04 -0.02 -0.06 -0.09 -0.00 -0.02 -0.02 -0.00 -0.04 8 6 -0.06 -0.08 -0.05 -0.05 0.04 0.01 0.06 0.01 0.07 9 6 -0.06 -0.08 -0.12 -0.05 0.03 -0.00 0.03 -0.00 0.01 10 6 0.10 0.06 0.07 -0.03 0.02 0.02 -0.03 -0.04 -0.08 11 6 0.11 0.06 0.06 0.01 -0.03 0.03 0.02 0.01 -0.02 12 6 -0.13 -0.10 -0.13 0.01 -0.05 -0.00 0.00 0.01 0.02 13 6 0.11 0.05 0.18 0.02 0.01 -0.00 -0.02 -0.04 0.00 14 1 0.24 0.15 0.36 0.08 0.03 -0.04 -0.11 -0.10 -0.07 15 1 -0.32 -0.17 -0.29 0.02 -0.08 -0.02 -0.02 0.04 0.04 16 1 0.11 0.10 0.05 0.01 -0.06 0.06 0.07 0.07 0.02 17 8 -0.04 -0.02 -0.03 0.02 0.03 -0.03 0.00 0.01 0.02 18 6 -0.03 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.01 19 1 0.02 0.03 0.02 -0.03 -0.01 0.03 -0.00 0.00 -0.01 20 1 -0.06 0.05 -0.00 0.05 -0.05 -0.01 -0.01 0.01 0.00 21 1 -0.02 -0.00 0.00 0.05 -0.05 -0.01 -0.03 0.03 0.01 22 8 0.02 0.06 0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.01 23 1 0.02 0.06 0.12 0.06 0.02 -0.07 -0.05 -0.01 0.02 24 1 -0.07 0.00 -0.05 -0.03 0.08 0.06 -0.09 -0.02 -0.07 25 1 0.04 -0.03 -0.07 -0.16 0.05 -0.12 -0.04 -0.01 0.00 26 6 -0.01 0.06 -0.03 0.05 0.03 0.08 -0.19 0.08 0.25 27 8 0.05 0.01 0.04 -0.10 0.16 -0.11 0.11 -0.03 -0.07 28 6 -0.04 -0.01 -0.02 0.20 0.03 0.13 -0.05 -0.01 -0.00 29 1 0.05 -0.07 0.04 0.15 0.03 0.06 -0.25 -0.05 -0.38 30 1 -0.03 -0.06 -0.00 0.30 0.01 0.15 0.57 -0.11 0.15 31 1 -0.16 -0.06 -0.07 0.22 0.03 0.07 -0.07 -0.06 -0.37 32 6 0.03 -0.02 0.01 -0.07 -0.11 0.07 0.02 0.01 0.03 33 6 -0.05 0.03 -0.02 -0.10 -0.06 0.04 -0.00 0.03 -0.03 34 1 -0.24 0.14 -0.12 -0.21 -0.15 -0.10 -0.09 0.07 -0.08 35 1 -0.11 0.06 -0.06 -0.08 -0.03 0.02 -0.05 0.02 0.01 36 1 -0.12 0.07 -0.07 -0.05 -0.01 -0.04 -0.06 0.03 0.01 37 1 -0.23 0.15 -0.12 -0.19 -0.14 -0.12 -0.10 0.07 -0.08 38 1 -0.03 -0.00 -0.01 0.10 0.23 0.05 -0.01 -0.00 -0.01 39 1 -0.07 -0.06 -0.03 0.08 0.21 0.04 -0.03 -0.04 -0.02 40 1 0.01 0.09 0.01 0.12 0.28 0.06 0.00 0.04 -0.00 34 35 36 A A A Frequencies -- 631.8434 659.8734 698.8234 Red. masses -- 4.5964 6.5369 4.3849 Frc consts -- 1.0812 1.6770 1.2617 IR Inten -- 8.7143 0.9811 3.8641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.04 -0.05 -0.05 0.03 -0.05 -0.13 -0.03 2 6 0.03 0.03 0.05 -0.05 -0.01 0.08 0.04 -0.05 0.01 3 6 -0.02 0.00 -0.01 0.04 0.28 0.24 -0.02 0.07 0.00 4 6 0.05 -0.03 -0.06 0.20 0.27 -0.09 0.06 0.03 0.05 5 6 0.00 -0.07 -0.03 0.06 0.01 -0.09 -0.03 0.03 -0.01 6 7 -0.11 0.04 0.07 0.06 -0.03 -0.10 -0.13 -0.04 0.02 7 6 0.06 -0.01 -0.04 -0.04 -0.01 -0.06 -0.20 -0.01 -0.13 8 6 0.19 0.01 0.08 -0.02 0.01 0.01 0.02 0.03 0.05 9 6 0.11 -0.06 0.06 -0.01 0.02 -0.00 0.06 0.01 0.08 10 6 -0.04 -0.11 -0.14 -0.02 0.00 -0.00 -0.03 -0.07 -0.12 11 6 0.00 0.10 -0.04 0.00 -0.02 0.02 0.06 0.08 -0.05 12 6 0.01 0.13 -0.07 -0.01 -0.04 0.03 0.01 0.07 -0.10 13 6 -0.01 0.01 -0.04 -0.01 -0.01 0.02 0.04 0.02 0.00 14 1 -0.22 -0.10 -0.07 0.01 -0.01 -0.01 -0.06 -0.04 -0.05 15 1 -0.01 0.15 -0.06 -0.02 -0.04 0.02 -0.04 0.10 -0.12 16 1 0.11 0.24 0.05 0.01 -0.02 0.03 0.16 0.18 0.05 17 8 -0.01 -0.08 0.10 0.01 0.03 -0.02 0.00 -0.08 0.08 18 6 -0.04 0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.10 0.00 -0.09 -0.03 0.00 0.03 0.12 -0.02 -0.09 20 1 -0.09 0.09 0.01 0.02 -0.03 -0.00 -0.05 0.06 -0.01 21 1 -0.11 0.12 0.03 0.02 -0.03 -0.00 -0.06 0.07 0.01 22 8 -0.05 -0.04 0.04 0.01 0.02 -0.02 -0.03 -0.04 0.04 23 1 -0.13 -0.09 0.11 0.02 0.02 -0.03 -0.05 -0.06 0.05 24 1 0.06 -0.02 -0.05 -0.08 0.01 -0.05 -0.17 0.08 -0.05 25 1 0.06 -0.03 -0.00 -0.07 0.01 -0.08 -0.26 0.03 -0.21 26 6 0.03 0.10 -0.12 -0.02 -0.03 0.05 0.03 -0.08 -0.01 27 8 0.07 0.05 0.08 -0.03 -0.01 -0.04 -0.09 -0.02 -0.04 28 6 -0.10 -0.01 -0.08 0.06 0.00 0.05 0.20 0.00 0.12 29 1 0.12 -0.12 0.15 -0.03 0.03 -0.06 0.17 0.05 0.13 30 1 -0.26 -0.08 -0.08 0.17 0.01 0.06 0.11 0.05 0.09 31 1 -0.35 -0.09 -0.07 0.14 0.02 0.00 0.31 0.05 0.21 32 6 -0.02 -0.13 -0.03 -0.02 -0.22 -0.20 0.09 0.07 0.05 33 6 -0.11 -0.09 0.04 -0.18 -0.21 0.11 0.03 0.12 -0.03 34 1 -0.19 -0.08 -0.03 -0.16 -0.12 0.19 -0.06 0.23 -0.04 35 1 -0.03 -0.05 -0.07 0.04 -0.15 -0.22 0.09 0.11 0.03 36 1 -0.00 -0.01 -0.10 0.19 0.20 -0.14 0.05 0.06 0.06 37 1 -0.16 -0.04 -0.02 0.01 0.23 0.26 -0.07 0.18 -0.07 38 1 0.04 0.12 0.04 -0.03 0.03 0.08 -0.07 -0.13 -0.04 39 1 0.03 0.10 0.03 -0.09 -0.10 0.07 -0.09 -0.16 -0.05 40 1 0.05 0.15 0.04 -0.08 -0.08 0.06 -0.05 -0.07 -0.03 37 38 39 A A A Frequencies -- 721.1171 744.5475 755.2800 Red. masses -- 5.1305 2.7032 1.4669 Frc consts -- 1.5719 0.8829 0.4930 IR Inten -- 13.4266 8.3155 63.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.03 0.01 -0.02 0.01 0.01 0.01 2 6 -0.03 0.02 -0.01 -0.13 0.08 -0.07 0.03 -0.02 0.01 3 6 0.02 -0.01 0.02 0.11 -0.06 0.05 -0.03 0.01 -0.01 4 6 -0.03 0.02 -0.02 -0.07 0.04 -0.04 0.00 -0.01 0.01 5 6 0.04 -0.02 0.01 0.17 -0.11 0.09 -0.03 0.02 -0.02 6 7 0.07 0.00 -0.08 -0.01 -0.00 0.00 0.03 0.00 -0.02 7 6 -0.11 0.10 0.21 -0.04 -0.00 -0.04 -0.00 0.01 0.06 8 6 -0.08 0.02 -0.00 -0.03 -0.01 -0.02 -0.05 -0.02 -0.04 9 6 -0.14 -0.11 -0.11 0.05 0.04 0.06 0.04 0.05 0.07 10 6 0.17 0.09 0.10 -0.03 -0.02 -0.04 0.01 0.01 0.00 11 6 0.06 0.07 -0.16 0.01 0.01 -0.01 -0.01 -0.01 -0.05 12 6 0.12 0.18 -0.11 -0.03 -0.02 -0.04 -0.05 -0.03 -0.09 13 6 0.01 0.01 -0.10 0.01 0.00 0.02 -0.00 0.00 -0.02 14 1 0.03 0.03 -0.05 0.09 0.06 0.11 0.29 0.22 0.32 15 1 0.02 0.20 -0.16 0.09 0.09 0.12 0.35 0.28 0.40 16 1 -0.15 -0.08 -0.44 0.16 0.13 0.17 0.33 0.24 0.37 17 8 -0.03 -0.17 0.09 0.00 -0.01 0.01 -0.01 -0.02 0.01 18 6 0.03 -0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 19 1 0.24 -0.04 -0.17 0.02 0.00 -0.00 0.04 0.00 -0.00 20 1 -0.09 0.11 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 21 1 -0.05 0.10 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 22 8 -0.03 -0.07 0.11 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 23 1 -0.01 -0.05 0.10 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 24 1 -0.17 -0.02 0.11 -0.05 -0.03 -0.06 -0.01 0.00 0.05 25 1 -0.18 0.07 0.30 -0.02 -0.02 0.00 0.01 0.01 0.06 26 6 -0.02 -0.00 0.03 -0.01 0.01 -0.00 -0.00 -0.00 0.01 27 8 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 28 6 -0.00 0.00 0.01 0.01 0.01 0.01 -0.02 -0.00 -0.01 29 1 -0.05 0.00 -0.06 0.03 -0.01 0.02 -0.04 0.00 -0.03 30 1 0.09 0.00 0.03 0.03 -0.01 0.02 0.00 0.00 -0.01 31 1 0.03 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 32 6 -0.04 -0.02 -0.02 -0.07 0.05 -0.02 0.01 -0.02 -0.00 33 6 0.00 -0.05 0.02 0.11 -0.06 0.06 -0.03 0.00 -0.01 34 1 0.04 -0.08 0.03 0.06 -0.04 0.03 0.01 -0.02 0.00 35 1 -0.09 -0.01 -0.03 -0.43 0.26 -0.21 0.09 -0.08 0.05 36 1 -0.04 0.02 -0.03 -0.40 0.24 -0.21 0.10 -0.07 0.05 37 1 0.07 -0.05 0.05 0.09 -0.04 0.04 0.01 -0.01 0.01 38 1 0.03 0.03 0.02 0.09 -0.03 0.04 -0.02 0.02 -0.01 39 1 0.03 0.05 0.02 0.14 0.14 0.07 -0.03 -0.02 -0.01 40 1 -0.00 -0.02 0.01 -0.06 -0.27 -0.02 0.02 0.07 0.01 40 41 42 A A A Frequencies -- 805.3915 817.2358 839.8305 Red. masses -- 3.9083 4.2662 3.6758 Frc consts -- 1.4937 1.6787 1.5275 IR Inten -- 4.1654 0.4000 11.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.03 -0.07 -0.16 -0.04 0.01 -0.02 0.00 2 6 0.00 0.03 0.00 0.04 0.04 0.02 0.02 -0.00 0.01 3 6 0.07 0.02 -0.08 0.07 0.03 -0.16 -0.01 0.00 -0.03 4 6 0.09 0.04 -0.08 0.09 0.07 -0.16 -0.01 0.01 -0.03 5 6 -0.05 -0.06 -0.02 -0.02 -0.11 -0.01 0.07 -0.05 0.04 6 7 -0.07 -0.04 0.01 0.05 -0.06 -0.02 -0.01 0.01 0.02 7 6 0.03 -0.02 -0.05 0.01 -0.02 0.12 0.02 0.04 -0.08 8 6 0.17 0.07 0.14 -0.11 -0.06 -0.09 -0.00 0.10 -0.04 9 6 -0.08 -0.11 -0.15 0.05 0.07 0.09 0.01 -0.01 -0.02 10 6 0.11 0.07 0.14 -0.08 -0.04 -0.07 0.11 -0.02 -0.06 11 6 -0.11 -0.07 -0.06 0.05 0.04 0.06 0.17 -0.06 -0.11 12 6 -0.01 -0.01 0.02 0.02 0.02 -0.04 -0.09 -0.12 0.15 13 6 -0.06 -0.05 -0.07 0.04 0.03 0.02 -0.10 0.17 -0.02 14 1 0.03 0.02 0.09 0.04 0.02 -0.01 0.01 0.21 -0.16 15 1 0.33 0.20 0.40 -0.13 -0.10 -0.24 -0.09 -0.12 0.15 16 1 0.19 0.16 0.30 -0.16 -0.16 -0.17 0.18 0.21 -0.22 17 8 -0.01 0.02 -0.04 0.01 -0.01 0.02 0.01 0.03 -0.03 18 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.04 0.02 0.02 19 1 -0.04 0.03 0.05 0.03 -0.02 -0.03 -0.05 0.03 0.02 20 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.04 0.02 0.02 21 1 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.04 0.02 0.02 22 8 0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.06 -0.12 0.13 23 1 0.00 0.02 0.06 0.01 0.00 -0.05 -0.04 -0.10 0.10 24 1 0.04 0.02 -0.01 0.06 0.09 0.22 0.08 -0.12 -0.20 25 1 -0.08 -0.00 -0.08 0.06 0.04 -0.06 -0.02 -0.03 0.12 26 6 0.00 0.02 -0.01 0.02 0.04 0.02 -0.01 0.00 -0.01 27 8 0.00 0.03 0.00 0.03 0.06 0.00 -0.00 -0.00 0.00 28 6 0.01 0.01 -0.00 -0.08 0.01 -0.05 0.01 0.01 0.01 29 1 0.06 -0.03 0.04 -0.06 -0.02 -0.05 0.03 -0.01 0.02 30 1 0.00 -0.03 0.02 -0.05 -0.02 -0.03 0.01 -0.01 0.01 31 1 -0.07 -0.02 -0.03 -0.14 -0.02 -0.09 -0.00 -0.00 0.00 32 6 -0.01 0.05 0.12 -0.07 0.08 0.17 -0.06 0.04 -0.01 33 6 -0.01 0.03 0.10 -0.08 0.03 0.15 -0.06 0.03 -0.00 34 1 -0.15 0.06 0.01 0.02 -0.13 0.15 0.36 -0.23 0.20 35 1 -0.04 0.24 0.01 0.18 0.18 0.17 0.28 -0.14 0.16 36 1 0.01 0.22 -0.05 0.30 0.15 0.07 0.07 -0.01 0.02 37 1 -0.08 0.04 -0.12 0.17 -0.15 -0.04 0.15 -0.10 0.06 38 1 -0.03 -0.13 -0.02 -0.10 -0.15 -0.05 -0.06 0.00 -0.03 39 1 -0.03 -0.10 -0.00 -0.13 -0.22 -0.04 -0.08 -0.08 -0.04 40 1 -0.08 -0.19 -0.03 -0.08 -0.12 -0.02 0.01 0.10 0.01 43 44 45 A A A Frequencies -- 844.7519 847.4418 888.9790 Red. masses -- 1.5328 1.5393 2.0777 Frc consts -- 0.6445 0.6513 0.9674 IR Inten -- 2.8620 7.0981 3.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.01 0.00 2 6 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.00 -0.01 -0.00 3 6 0.02 -0.01 0.02 -0.08 0.05 -0.03 -0.01 0.03 0.06 4 6 0.01 -0.01 0.01 -0.09 0.05 -0.03 -0.02 0.01 0.04 5 6 0.07 -0.04 0.03 0.09 -0.05 0.05 0.01 -0.03 0.00 6 7 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.02 -0.10 -0.00 7 6 -0.03 -0.01 -0.03 -0.03 -0.00 -0.05 -0.07 -0.12 0.08 8 6 0.01 -0.01 0.03 0.02 -0.00 0.03 -0.00 -0.02 -0.01 9 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 10 6 -0.02 0.01 0.03 -0.00 0.01 0.02 0.04 -0.01 0.02 11 6 -0.05 0.01 0.01 -0.04 0.00 0.00 -0.05 -0.06 -0.04 12 6 0.02 0.03 -0.04 0.01 0.02 -0.01 0.04 0.01 0.01 13 6 0.03 -0.06 0.01 0.01 -0.04 0.01 0.02 0.12 -0.01 14 1 -0.03 -0.09 0.03 -0.04 -0.07 -0.00 -0.17 -0.03 -0.32 15 1 0.02 0.05 -0.02 0.01 0.04 0.00 -0.01 -0.19 -0.20 16 1 -0.01 -0.02 0.10 0.02 0.02 0.09 0.26 0.17 0.33 17 8 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.02 18 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.03 0.02 0.01 19 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.04 0.02 0.04 20 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 21 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 22 8 0.02 0.03 -0.03 0.01 0.02 -0.02 -0.01 -0.01 0.01 23 1 0.02 0.03 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.05 24 1 -0.03 -0.00 -0.02 -0.03 -0.02 -0.06 -0.02 0.28 0.41 25 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.00 -0.06 0.07 -0.43 26 6 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.04 0.02 0.03 27 8 0.00 0.01 -0.00 0.00 0.00 0.00 0.02 0.06 -0.00 28 6 0.00 0.01 -0.00 0.01 0.01 0.00 -0.06 0.01 -0.04 29 1 0.02 -0.01 0.02 0.03 -0.01 0.02 -0.04 -0.01 -0.03 30 1 0.00 -0.01 0.00 0.02 -0.02 0.02 -0.07 -0.01 -0.04 31 1 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 -0.11 -0.01 -0.06 32 6 -0.08 0.05 -0.04 0.00 0.00 -0.01 0.02 0.00 -0.04 33 6 -0.07 0.05 -0.04 0.01 0.00 -0.01 0.04 0.03 -0.04 34 1 0.56 -0.31 0.28 0.05 -0.01 0.02 0.07 0.05 -0.00 35 1 0.45 -0.26 0.23 -0.09 0.04 -0.05 0.02 -0.01 -0.03 36 1 -0.21 0.11 -0.11 0.44 -0.27 0.25 -0.03 -0.00 0.04 37 1 -0.11 0.07 -0.06 0.58 -0.33 0.31 0.02 0.07 0.04 38 1 -0.05 0.02 -0.02 -0.06 0.01 -0.03 0.01 0.02 0.01 39 1 -0.06 -0.06 -0.03 -0.07 -0.07 -0.04 0.00 0.01 0.00 40 1 0.01 0.10 0.01 0.03 0.14 0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 893.4995 918.3589 965.5447 Red. masses -- 1.6739 4.0034 1.3615 Frc consts -- 0.7874 1.9893 0.7478 IR Inten -- 1.2026 28.5499 0.2761 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 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 3 6 0.01 -0.02 -0.03 0.00 -0.02 -0.05 0.04 -0.03 0.02 4 6 0.02 -0.01 -0.02 0.01 -0.00 -0.03 -0.06 0.03 -0.03 5 6 -0.01 0.02 -0.01 0.03 0.02 0.01 0.03 -0.02 0.02 6 7 0.02 0.05 0.01 -0.03 0.11 -0.06 0.01 -0.00 0.01 7 6 0.05 0.04 -0.03 -0.07 0.13 0.14 -0.03 0.01 -0.02 8 6 -0.06 -0.00 -0.03 0.04 -0.10 -0.09 0.00 -0.00 -0.00 9 6 -0.04 0.04 0.02 0.17 -0.11 -0.03 0.01 -0.01 -0.00 10 6 -0.01 0.05 0.02 0.08 -0.12 0.01 0.01 -0.01 0.00 11 6 -0.04 -0.04 -0.11 -0.13 -0.03 0.07 -0.01 0.00 0.01 12 6 0.02 0.02 0.05 0.04 0.03 -0.01 -0.00 -0.00 -0.00 13 6 0.05 -0.02 0.09 0.03 0.08 -0.02 0.00 -0.00 0.00 14 1 -0.26 -0.26 -0.30 -0.12 0.00 -0.06 -0.01 -0.01 -0.01 15 1 -0.31 -0.08 -0.23 0.10 -0.28 -0.25 0.02 0.00 0.01 16 1 0.41 0.30 0.43 0.03 0.11 0.26 -0.01 0.00 -0.00 17 8 -0.02 -0.03 0.02 0.06 0.06 -0.08 0.01 0.00 -0.00 18 6 0.04 -0.02 -0.02 -0.13 0.07 0.06 -0.01 0.00 0.00 19 1 0.08 -0.02 -0.03 -0.22 0.08 0.13 -0.01 0.00 0.01 20 1 0.02 0.00 -0.02 -0.06 -0.01 0.05 -0.00 0.00 0.00 21 1 0.01 0.00 -0.01 -0.06 -0.00 0.05 -0.00 0.00 0.00 22 8 -0.00 -0.00 -0.00 0.01 0.02 -0.03 0.00 0.00 -0.00 23 1 0.06 0.04 -0.06 -0.19 -0.11 0.24 -0.01 -0.01 0.02 24 1 0.05 -0.12 -0.17 -0.29 -0.05 -0.04 -0.02 -0.01 -0.03 25 1 0.09 -0.04 0.16 0.02 0.04 0.35 -0.03 -0.00 0.03 26 6 -0.00 -0.02 -0.00 -0.08 -0.01 -0.05 -0.00 0.00 -0.00 27 8 -0.00 -0.02 0.00 -0.02 -0.09 -0.00 0.00 0.00 0.00 28 6 0.01 -0.01 0.01 0.10 0.01 0.07 -0.00 0.00 -0.00 29 1 -0.03 0.02 -0.01 0.15 -0.03 0.08 0.01 -0.01 0.00 30 1 -0.01 0.02 -0.01 0.15 -0.03 0.09 0.01 -0.01 0.00 31 1 0.07 0.01 0.04 0.07 -0.00 0.03 -0.02 -0.00 -0.01 32 6 -0.01 -0.00 0.02 -0.02 -0.00 0.03 -0.09 0.05 -0.04 33 6 -0.02 -0.02 0.03 -0.05 -0.02 0.03 0.07 -0.04 0.03 34 1 -0.08 -0.01 -0.02 0.03 -0.11 0.05 -0.40 0.23 -0.21 35 1 -0.02 0.01 0.02 -0.03 -0.01 0.03 0.48 -0.28 0.25 36 1 0.01 0.00 -0.03 -0.00 0.01 -0.04 0.34 -0.19 0.19 37 1 -0.05 -0.02 -0.05 0.02 -0.08 -0.02 -0.26 0.14 -0.13 38 1 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.06 -0.02 0.02 39 1 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.08 0.08 0.05 40 1 -0.00 -0.02 -0.00 0.00 0.02 0.00 -0.02 -0.13 -0.02 49 50 51 A A A Frequencies -- 974.8435 978.7956 981.6460 Red. masses -- 1.3371 1.3780 1.9866 Frc consts -- 0.7487 0.7778 1.1279 IR Inten -- 5.5961 0.7416 22.8375 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 -0.01 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.01 0.02 0.08 -0.04 0.05 -0.02 0.03 0.03 4 6 -0.01 0.00 0.00 -0.08 0.05 -0.04 0.01 -0.01 0.02 5 6 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.06 -0.04 -0.05 7 6 0.03 -0.00 0.01 0.01 -0.00 0.01 0.11 -0.03 0.08 8 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 9 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 0.01 10 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.00 11 6 -0.01 -0.01 -0.02 0.00 0.00 -0.00 0.02 -0.00 -0.01 12 6 0.06 0.04 0.08 -0.01 -0.00 -0.00 -0.02 -0.02 -0.01 13 6 -0.07 -0.05 -0.08 0.01 0.00 0.01 0.02 0.02 0.03 14 1 0.41 0.30 0.50 -0.04 -0.03 -0.04 -0.14 -0.10 -0.17 15 1 -0.37 -0.25 -0.42 0.02 0.02 0.04 0.07 0.09 0.13 16 1 0.13 0.09 0.14 -0.01 -0.01 -0.01 -0.01 -0.04 -0.04 17 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.02 18 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.02 19 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.02 -0.02 20 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 21 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.04 0.02 -0.05 24 1 0.05 -0.01 0.00 0.02 -0.01 0.01 0.14 0.01 0.11 25 1 -0.02 0.00 0.01 0.02 -0.00 0.01 0.12 0.00 -0.01 26 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.09 0.03 -0.07 27 8 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.06 -0.01 28 6 0.01 0.03 0.01 0.01 0.02 0.01 0.08 0.13 0.03 29 1 0.09 -0.05 0.04 0.07 -0.03 0.03 0.47 -0.21 0.23 30 1 0.05 -0.05 0.05 0.04 -0.04 0.04 0.22 -0.21 0.21 31 1 -0.10 -0.02 -0.06 -0.07 -0.01 -0.04 -0.44 -0.08 -0.22 32 6 0.00 0.00 -0.01 0.06 -0.03 0.03 -0.01 0.01 -0.02 33 6 0.01 0.01 -0.01 -0.05 0.04 -0.03 0.03 0.01 -0.01 34 1 0.01 0.02 -0.00 0.31 -0.17 0.16 -0.06 0.09 -0.05 35 1 0.02 0.00 -0.01 -0.29 0.17 -0.16 0.13 -0.03 0.03 36 1 0.03 -0.01 0.03 0.46 -0.26 0.26 -0.10 0.06 -0.02 37 1 -0.02 0.03 0.00 -0.44 0.25 -0.22 0.10 -0.01 0.07 38 1 0.01 0.01 0.00 0.01 0.01 0.01 0.02 0.04 0.02 39 1 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 -0.03 0.01 40 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.01 52 53 54 A A A Frequencies -- 1006.9677 1031.6330 1043.6350 Red. masses -- 1.4238 3.6385 2.4190 Frc consts -- 0.8506 2.2815 1.5523 IR Inten -- 1.2110 13.6679 2.2478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.13 -0.02 -0.01 0.02 -0.00 0.01 0.01 2 6 0.03 0.00 -0.05 -0.00 -0.01 0.01 -0.01 -0.02 0.00 3 6 -0.04 0.00 0.07 -0.05 0.08 0.17 -0.06 -0.01 0.10 4 6 -0.02 -0.03 0.00 0.05 0.01 -0.06 0.09 0.02 -0.16 5 6 0.01 -0.01 -0.03 -0.09 -0.15 -0.03 0.03 0.04 0.02 6 7 -0.01 -0.00 0.01 -0.05 -0.15 -0.02 0.01 0.08 0.00 7 6 -0.00 0.01 -0.00 0.05 0.17 0.02 -0.01 -0.07 -0.00 8 6 -0.00 0.00 -0.00 -0.04 0.02 -0.07 0.02 -0.02 0.03 9 6 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.02 0.00 0.00 10 6 0.00 -0.00 0.00 0.03 -0.04 0.00 -0.02 0.02 -0.00 11 6 -0.00 0.00 0.00 -0.05 0.05 0.01 0.03 -0.03 -0.01 12 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 13 6 0.00 -0.00 0.00 0.05 -0.08 0.04 -0.03 0.04 -0.02 14 1 -0.00 -0.01 -0.00 -0.01 -0.14 -0.07 -0.02 0.06 0.05 15 1 -0.00 0.00 0.00 -0.06 0.05 0.05 0.04 -0.02 -0.03 16 1 -0.00 0.01 -0.00 -0.05 0.16 -0.04 0.03 -0.10 0.03 17 8 0.00 -0.00 -0.00 0.05 -0.01 -0.03 -0.03 0.01 0.02 18 6 -0.00 0.00 0.00 -0.06 0.02 0.03 0.03 -0.01 -0.02 19 1 -0.00 0.00 0.00 -0.05 0.02 0.03 0.02 -0.01 -0.01 20 1 -0.00 0.00 0.00 -0.04 0.01 0.02 0.02 -0.01 -0.01 21 1 -0.00 0.00 0.00 -0.04 0.01 0.03 0.02 -0.01 -0.02 22 8 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 23 1 -0.01 -0.00 0.01 -0.05 -0.04 0.06 0.02 0.02 -0.03 24 1 0.01 -0.02 -0.02 0.27 -0.26 -0.29 -0.15 0.12 0.13 25 1 -0.02 0.00 0.03 -0.28 0.04 0.43 0.17 -0.02 -0.18 26 6 0.01 -0.00 0.00 0.07 -0.01 0.04 -0.04 0.00 -0.01 27 8 0.00 0.01 0.00 0.02 0.08 -0.00 -0.00 -0.04 0.00 28 6 -0.01 -0.01 -0.00 -0.05 0.00 -0.01 0.02 -0.01 0.01 29 1 -0.04 0.02 -0.02 -0.08 -0.01 -0.07 0.02 0.02 0.03 30 1 -0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 31 1 0.04 0.01 0.01 -0.08 -0.02 -0.08 0.08 0.01 0.06 32 6 -0.00 0.03 0.03 -0.02 0.00 0.06 -0.07 0.03 0.16 33 6 -0.02 0.00 0.04 0.12 0.08 -0.16 0.05 -0.01 -0.11 34 1 -0.03 -0.00 0.03 0.13 -0.00 -0.21 0.01 -0.24 -0.29 35 1 0.07 0.12 0.00 -0.11 -0.07 0.08 -0.28 -0.27 0.29 36 1 -0.03 -0.16 -0.09 0.00 0.00 -0.11 0.08 -0.25 -0.35 37 1 -0.05 -0.02 0.09 -0.08 -0.00 0.21 -0.24 -0.24 0.19 38 1 0.22 0.62 0.25 -0.04 -0.12 -0.04 0.00 -0.02 -0.00 39 1 -0.23 -0.41 0.15 0.05 0.09 -0.03 0.03 0.05 0.00 40 1 -0.27 -0.22 0.16 0.05 0.03 -0.04 0.02 0.02 -0.01 55 56 57 A A A Frequencies -- 1055.6888 1065.3339 1086.5858 Red. masses -- 1.7500 1.5429 3.2135 Frc consts -- 1.1491 1.0317 2.2354 IR Inten -- 3.8815 3.2570 77.0424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.12 -0.07 0.06 0.01 0.01 -0.00 2 6 0.00 -0.00 0.00 -0.11 0.07 -0.06 -0.01 -0.01 -0.00 3 6 0.00 0.00 -0.00 0.03 -0.02 0.02 -0.00 -0.04 -0.03 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.03 5 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.13 0.00 6 7 -0.02 0.01 0.02 -0.01 -0.00 -0.00 0.18 -0.03 0.13 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.02 -0.10 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.06 0.01 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.01 10 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.04 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 0.01 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.04 -0.06 0.00 14 1 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.18 -0.02 -0.11 15 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.07 0.02 16 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.05 0.16 -0.06 17 8 -0.01 0.00 0.00 -0.00 0.00 0.00 0.11 -0.05 -0.06 18 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.03 0.07 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.01 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.03 0.03 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.04 0.05 22 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 23 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.04 24 1 -0.02 0.02 0.02 0.00 -0.00 0.00 0.05 0.01 -0.04 25 1 0.02 -0.00 -0.03 0.00 0.00 0.00 -0.17 -0.01 -0.09 26 6 0.10 -0.02 -0.16 0.00 -0.00 -0.00 0.05 -0.04 0.03 27 8 -0.02 0.01 0.03 0.00 0.00 0.00 -0.04 -0.05 -0.02 28 6 -0.09 0.02 0.14 -0.00 -0.00 0.00 -0.04 0.14 -0.03 29 1 -0.35 -0.10 -0.45 -0.01 0.00 -0.01 0.29 -0.19 0.08 30 1 0.63 0.02 0.24 0.01 0.00 0.00 0.08 -0.21 0.13 31 1 0.08 0.01 -0.35 0.01 0.00 -0.00 -0.53 -0.07 -0.29 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.04 33 6 -0.00 -0.00 0.00 0.04 -0.02 0.02 -0.03 -0.03 0.02 34 1 -0.00 -0.01 -0.01 -0.15 0.09 -0.08 -0.04 -0.09 -0.02 35 1 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.17 -0.05 0.04 36 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.06 -0.07 -0.17 37 1 0.01 -0.00 -0.00 -0.12 0.07 -0.06 -0.06 -0.10 -0.01 38 1 0.00 -0.01 -0.00 -0.30 0.07 -0.12 0.00 0.04 0.01 39 1 0.01 0.01 0.00 -0.35 -0.39 -0.27 -0.02 -0.02 0.00 40 1 0.00 -0.01 -0.00 0.12 0.64 0.12 -0.00 0.02 0.01 58 59 60 A A A Frequencies -- 1102.4205 1114.9750 1133.9659 Red. masses -- 2.5560 2.8492 1.3168 Frc consts -- 1.8302 2.0869 0.9976 IR Inten -- 47.9328 53.5869 5.7298 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 -0.04 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 3 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.07 -0.03 4 6 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.04 0.06 -0.01 5 6 0.01 0.02 0.00 0.03 -0.01 0.01 -0.01 0.00 0.03 6 7 0.02 0.01 0.00 -0.09 0.05 -0.07 0.00 0.00 -0.01 7 6 -0.06 -0.01 0.03 0.09 -0.11 0.05 0.00 -0.00 0.00 8 6 0.05 -0.00 -0.05 -0.05 0.06 0.02 -0.00 0.00 0.00 9 6 0.06 -0.02 -0.03 -0.07 0.07 0.01 -0.00 0.00 0.00 10 6 0.01 0.04 -0.04 0.02 -0.02 -0.00 0.00 -0.00 -0.00 11 6 -0.12 0.13 0.02 -0.05 0.06 0.00 -0.00 0.00 -0.00 12 6 -0.03 -0.11 0.09 -0.03 -0.01 0.03 -0.00 0.00 0.00 13 6 0.11 -0.06 -0.05 0.09 -0.07 -0.03 0.00 -0.00 -0.00 14 1 0.40 0.02 -0.34 0.38 0.02 -0.29 0.01 0.00 -0.01 15 1 0.10 -0.24 0.07 -0.17 0.11 0.07 -0.01 0.01 0.00 16 1 -0.16 0.61 -0.25 -0.07 0.31 -0.14 -0.00 0.01 -0.00 17 8 -0.12 0.05 0.06 0.14 -0.07 -0.07 0.00 -0.00 -0.00 18 6 0.11 -0.06 -0.05 -0.13 0.02 0.09 -0.00 0.00 0.00 19 1 0.11 -0.05 -0.05 0.04 0.01 -0.03 0.00 -0.00 -0.00 20 1 0.03 0.02 -0.04 -0.13 0.06 0.03 -0.00 0.00 0.00 21 1 0.03 0.02 -0.04 -0.10 0.08 0.07 -0.00 0.00 0.00 22 8 -0.01 -0.02 0.02 -0.02 -0.01 0.02 -0.00 0.00 0.00 23 1 -0.06 -0.06 0.09 0.15 0.09 -0.18 0.01 0.01 -0.01 24 1 -0.05 0.04 0.07 0.10 0.09 0.21 -0.01 0.00 0.00 25 1 -0.07 0.02 -0.04 0.22 -0.02 -0.22 0.01 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.07 0.04 -0.05 -0.00 0.00 -0.01 27 8 -0.00 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 28 6 -0.00 0.01 -0.00 0.03 -0.07 0.03 0.00 -0.00 0.00 29 1 0.01 -0.01 0.00 -0.13 0.10 -0.03 -0.01 0.00 -0.01 30 1 0.01 -0.01 0.01 0.01 0.12 -0.05 0.01 0.00 0.00 31 1 -0.02 -0.00 -0.01 0.33 0.04 0.16 0.01 0.00 -0.00 32 6 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.07 -0.04 33 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.07 0.00 34 1 -0.01 -0.02 -0.00 -0.01 -0.03 -0.02 0.10 0.40 0.25 35 1 -0.03 -0.02 0.02 0.04 -0.01 0.02 -0.27 -0.39 0.08 36 1 -0.00 -0.01 -0.02 0.04 -0.04 0.01 0.09 0.40 0.24 37 1 -0.01 -0.03 -0.00 0.01 0.02 -0.01 -0.27 -0.40 0.09 38 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.04 0.12 0.04 39 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 -0.09 0.04 40 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.07 -0.04 0.04 61 62 63 A A A Frequencies -- 1172.6135 1190.2876 1200.7841 Red. masses -- 1.2684 1.2491 1.1509 Frc consts -- 1.0276 1.0426 0.9777 IR Inten -- 0.7461 5.0861 0.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.04 0.02 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 0.02 5 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 7 6 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.01 8 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.00 -0.01 0.00 9 6 -0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.01 0.04 -0.02 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.05 -0.04 -0.02 -0.01 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.04 0.01 0.02 0.00 0.00 -0.01 14 1 0.00 0.00 -0.00 -0.27 -0.06 0.26 0.04 0.02 -0.05 15 1 -0.00 0.00 0.00 0.55 -0.49 -0.15 -0.04 0.03 0.01 16 1 0.01 0.01 0.01 -0.02 0.27 -0.15 0.00 -0.02 0.01 17 8 0.03 0.03 0.04 0.03 -0.00 -0.02 0.00 0.00 -0.00 18 6 -0.08 -0.06 -0.10 -0.02 -0.04 0.04 -0.00 -0.01 0.00 19 1 0.15 0.13 0.20 0.24 -0.07 -0.15 0.03 -0.01 -0.02 20 1 -0.43 0.23 0.45 -0.14 0.12 -0.02 -0.01 0.01 -0.00 21 1 0.64 -0.08 -0.21 -0.08 0.15 0.03 -0.01 0.02 0.00 22 8 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 23 1 0.01 0.01 0.01 0.07 0.06 -0.10 0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.05 0.01 -0.00 25 1 0.00 -0.00 0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 28 6 -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 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 32 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.04 -0.01 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.04 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.35 -0.28 35 1 0.00 0.00 -0.00 0.02 0.03 -0.01 0.30 0.40 -0.15 36 1 -0.00 0.00 0.00 0.00 0.02 0.02 0.06 0.42 0.30 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.27 -0.35 0.14 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 40 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 64 65 66 A A A Frequencies -- 1208.4957 1227.6316 1234.3593 Red. masses -- 1.4332 3.3001 1.6815 Frc consts -- 1.2332 2.9303 1.5095 IR Inten -- 14.7072 1.9005 36.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.07 -0.13 -0.02 -0.00 -0.01 -0.00 2 6 0.00 0.01 0.00 0.17 0.33 0.05 0.02 0.03 0.00 3 6 0.00 0.01 0.00 0.02 0.05 0.02 -0.00 -0.03 -0.02 4 6 -0.00 -0.01 -0.00 -0.08 -0.08 0.07 0.00 0.02 0.02 5 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.02 0.07 0.11 0.02 6 7 0.01 0.00 0.01 0.03 0.02 0.02 -0.03 -0.05 -0.03 7 6 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.03 8 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.02 0.07 -0.05 9 6 -0.01 -0.03 0.03 -0.01 0.00 0.01 0.06 0.02 -0.06 10 6 -0.00 0.05 -0.03 0.00 -0.01 -0.00 0.00 0.01 -0.00 11 6 -0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.01 12 6 -0.04 0.01 0.03 -0.00 0.01 -0.00 0.02 -0.01 -0.01 13 6 0.02 0.03 -0.03 0.00 0.01 -0.01 -0.02 -0.04 0.05 14 1 0.15 0.07 -0.17 0.04 0.02 -0.04 -0.17 -0.09 0.18 15 1 -0.21 0.16 0.08 0.01 -0.00 -0.00 -0.00 0.01 -0.00 16 1 0.01 -0.30 0.18 -0.00 0.04 -0.03 -0.01 -0.21 0.14 17 8 0.01 0.05 -0.04 0.00 -0.01 0.00 -0.01 0.03 -0.01 18 6 -0.01 -0.10 0.07 -0.00 0.01 -0.01 0.01 -0.04 0.02 19 1 0.51 -0.15 -0.32 -0.06 0.02 0.04 0.21 -0.06 -0.13 20 1 -0.27 0.25 -0.05 0.03 -0.03 0.01 -0.10 0.10 -0.02 21 1 -0.18 0.32 0.05 0.02 -0.03 -0.00 -0.06 0.12 0.02 22 8 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.03 0.02 23 1 0.01 0.02 -0.02 0.03 0.02 -0.04 -0.10 -0.09 0.14 24 1 -0.17 0.01 -0.03 -0.13 0.03 -0.01 0.50 -0.09 0.06 25 1 0.05 -0.01 0.06 0.14 -0.03 0.03 -0.50 0.09 -0.12 26 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.04 0.03 -0.03 27 8 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 28 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 29 1 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.02 0.02 0.01 30 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 31 1 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 0.10 0.02 0.04 32 6 -0.00 -0.01 -0.00 -0.01 -0.09 -0.09 0.01 0.01 -0.00 33 6 0.01 0.01 0.00 0.03 0.06 0.01 -0.02 -0.02 0.02 34 1 0.01 0.06 0.04 -0.03 -0.35 -0.32 -0.05 -0.19 -0.10 35 1 -0.02 -0.03 0.00 -0.10 -0.21 -0.06 -0.06 -0.07 0.03 36 1 -0.01 -0.04 -0.02 -0.12 -0.27 -0.07 -0.00 -0.07 -0.05 37 1 0.04 0.06 -0.01 -0.25 -0.28 0.17 -0.12 -0.18 0.03 38 1 -0.00 -0.00 -0.00 -0.11 -0.27 -0.10 -0.01 -0.03 -0.01 39 1 -0.00 -0.00 -0.00 -0.12 -0.20 -0.02 -0.01 -0.02 0.00 40 1 -0.00 -0.00 -0.00 -0.08 -0.20 -0.02 -0.01 -0.02 0.00 67 68 69 A A A Frequencies -- 1240.8843 1249.2376 1276.2866 Red. masses -- 1.9339 4.5012 4.0275 Frc consts -- 1.7545 4.1387 3.8653 IR Inten -- 82.9269 64.6724 253.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 3 6 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.04 0.03 4 6 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.02 5 6 0.00 0.00 0.00 0.05 0.08 0.01 -0.10 -0.14 -0.02 6 7 -0.01 -0.00 -0.00 -0.04 -0.05 -0.02 0.13 0.09 0.06 7 6 0.05 -0.01 -0.03 -0.05 0.02 0.08 -0.13 -0.02 0.02 8 6 -0.11 0.03 0.08 0.22 -0.07 -0.18 0.11 0.10 -0.13 9 6 0.04 -0.10 0.03 -0.09 -0.14 0.17 0.12 0.06 -0.14 10 6 -0.08 0.11 -0.00 -0.19 0.13 0.08 -0.10 0.15 -0.02 11 6 -0.00 0.07 -0.04 0.09 0.04 -0.10 -0.04 0.09 -0.02 12 6 0.04 -0.04 -0.00 -0.03 -0.10 0.08 0.03 -0.10 0.04 13 6 -0.05 0.04 0.02 0.01 0.05 -0.03 -0.04 -0.06 0.06 14 1 0.31 0.16 -0.36 -0.19 -0.02 0.15 -0.19 -0.11 0.24 15 1 0.13 -0.12 -0.03 -0.22 0.07 0.14 -0.07 -0.02 0.07 16 1 0.01 -0.20 0.11 0.08 0.24 -0.21 -0.02 -0.45 0.29 17 8 0.03 -0.06 0.01 0.08 -0.10 -0.01 0.05 -0.08 0.01 18 6 -0.03 0.02 0.01 -0.05 0.04 0.02 -0.04 0.03 0.02 19 1 0.03 0.01 -0.03 -0.07 0.03 0.03 0.06 0.01 -0.05 20 1 0.06 -0.07 -0.01 0.09 -0.12 0.01 0.08 -0.10 -0.00 21 1 0.06 -0.06 -0.00 0.09 -0.12 0.00 0.08 -0.10 0.00 22 8 0.06 0.02 -0.06 0.03 0.08 -0.08 -0.04 -0.06 0.07 23 1 -0.42 -0.29 0.54 0.11 0.12 -0.16 0.04 -0.01 -0.03 24 1 0.07 -0.03 -0.05 -0.04 0.02 0.09 0.04 0.11 0.15 25 1 0.08 -0.02 -0.02 -0.54 0.09 0.03 0.34 -0.05 -0.03 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.06 -0.06 27 8 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 -0.04 0.01 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 29 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.05 30 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.07 0.05 -0.00 31 1 -0.00 -0.00 0.00 0.01 0.00 0.00 0.11 0.02 0.04 32 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.03 -0.00 33 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.03 0.03 -0.03 34 1 0.00 -0.00 0.00 -0.04 -0.12 -0.06 0.06 0.19 0.08 35 1 -0.00 -0.01 0.00 -0.04 -0.05 0.03 0.09 0.13 -0.08 36 1 0.00 -0.00 -0.00 0.00 -0.05 -0.04 -0.01 0.10 0.07 37 1 -0.00 -0.00 0.00 -0.06 -0.11 0.01 0.08 0.14 -0.00 38 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 1303.2289 1306.2713 1326.8606 Red. masses -- 3.1527 4.8885 2.1046 Frc consts -- 3.1548 4.9146 2.1831 IR Inten -- 39.3099 11.3294 109.5586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.02 -0.01 -0.05 0.00 -0.00 -0.01 2 6 -0.04 0.01 0.09 -0.09 0.02 0.21 -0.01 0.01 0.03 3 6 0.05 0.08 -0.01 0.12 0.12 -0.10 0.01 0.01 -0.01 4 6 -0.00 -0.08 -0.07 -0.00 -0.10 -0.12 -0.01 -0.01 -0.01 5 6 -0.11 -0.06 0.11 -0.09 0.07 0.30 0.01 -0.00 0.01 6 7 0.13 0.01 0.06 -0.08 -0.05 -0.06 -0.07 0.05 -0.05 7 6 -0.06 -0.02 -0.03 0.05 0.02 0.02 0.01 -0.03 0.03 8 6 -0.03 0.02 0.00 0.01 -0.04 0.01 0.01 0.12 -0.06 9 6 -0.06 -0.06 0.08 0.03 0.03 -0.05 0.03 0.02 -0.03 10 6 -0.02 -0.11 0.08 0.02 0.07 -0.07 -0.08 -0.07 0.11 11 6 0.05 -0.04 -0.01 -0.03 0.03 0.01 0.02 0.01 -0.02 12 6 0.02 0.02 -0.03 -0.02 -0.01 0.02 0.07 -0.04 -0.03 13 6 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.02 -0.03 0.03 14 1 -0.05 0.00 0.04 0.07 0.01 -0.07 -0.21 -0.09 0.23 15 1 -0.14 0.17 0.01 0.12 -0.14 -0.01 -0.25 0.25 0.06 16 1 0.03 0.39 -0.27 -0.02 -0.27 0.19 0.00 0.28 -0.18 17 8 -0.02 0.07 -0.02 0.01 -0.05 0.02 -0.00 0.04 -0.02 18 6 0.03 -0.04 0.01 -0.02 0.03 -0.01 0.01 -0.04 0.02 19 1 0.05 -0.04 -0.02 -0.05 0.03 0.02 0.09 -0.04 -0.05 20 1 -0.09 0.10 -0.03 0.07 -0.08 0.02 -0.08 0.08 -0.04 21 1 -0.06 0.13 0.01 0.04 -0.09 -0.01 -0.04 0.11 0.01 22 8 0.05 0.03 -0.06 -0.04 -0.01 0.04 0.03 -0.02 -0.01 23 1 -0.19 -0.12 0.24 0.15 0.10 -0.19 -0.22 -0.18 0.30 24 1 0.41 0.00 0.09 -0.28 -0.02 -0.09 -0.30 0.07 0.04 25 1 -0.12 -0.02 0.01 0.01 0.02 0.01 0.38 -0.03 -0.09 26 6 -0.13 0.11 -0.10 0.07 -0.06 0.05 0.10 -0.08 0.07 27 8 0.02 -0.02 0.01 -0.00 0.03 -0.01 -0.02 0.00 -0.01 28 6 0.01 -0.03 0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.01 29 1 0.02 0.05 0.11 -0.02 -0.02 -0.06 -0.03 -0.04 -0.10 30 1 0.13 0.10 -0.02 -0.08 -0.04 -0.00 -0.12 -0.08 0.01 31 1 0.22 0.05 0.09 -0.11 -0.03 -0.03 -0.18 -0.04 -0.08 32 6 0.04 0.02 -0.04 0.12 0.13 -0.10 0.01 0.02 -0.01 33 6 0.02 -0.04 -0.07 -0.03 -0.15 -0.12 -0.01 -0.01 -0.01 34 1 0.06 0.19 0.09 0.02 0.08 0.05 -0.01 -0.06 -0.04 35 1 0.08 0.12 -0.09 0.05 -0.00 -0.05 -0.03 -0.08 0.03 36 1 -0.02 0.00 -0.03 0.01 -0.18 -0.17 0.02 0.04 0.05 37 1 -0.02 -0.00 0.02 -0.19 -0.28 0.05 0.02 0.02 -0.01 38 1 0.02 0.07 0.02 0.05 0.16 0.05 0.01 0.02 0.01 39 1 -0.02 -0.06 0.04 -0.04 -0.13 0.11 -0.00 -0.02 0.02 40 1 -0.06 -0.02 0.04 -0.15 -0.04 0.10 -0.02 -0.00 0.01 73 74 75 A A A Frequencies -- 1338.2293 1389.8201 1393.0079 Red. masses -- 1.3644 1.4690 1.9719 Frc consts -- 1.4396 1.6718 2.2544 IR Inten -- 1.7875 22.2674 57.4144 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 2 6 -0.05 0.01 0.11 -0.01 -0.01 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.02 -0.06 -0.03 0.01 0.02 0.02 -0.00 -0.00 -0.00 5 6 0.03 -0.01 -0.07 0.02 0.06 0.01 -0.00 -0.01 0.00 6 7 0.01 0.00 0.02 -0.02 -0.11 -0.03 -0.00 0.03 -0.01 7 6 -0.00 0.00 -0.00 -0.12 0.05 -0.00 -0.04 -0.01 0.01 8 6 -0.00 -0.01 0.01 0.03 -0.00 0.01 0.02 -0.03 0.01 9 6 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.08 0.08 0.02 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.05 0.08 -0.09 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.08 0.05 12 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.09 0.04 0.05 13 6 0.00 0.00 -0.00 -0.02 0.01 0.01 0.11 -0.00 -0.09 14 1 0.02 0.01 -0.02 0.06 0.04 -0.06 -0.27 -0.12 0.30 15 1 0.02 -0.02 -0.01 0.00 0.00 -0.00 0.02 -0.07 0.02 16 1 0.00 -0.03 0.02 0.01 -0.01 -0.00 -0.02 0.06 -0.02 17 8 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 19 1 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.04 0.01 -0.04 20 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.08 -0.08 -0.03 21 1 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.09 -0.07 -0.01 22 8 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.04 -0.02 -0.02 23 1 0.02 0.02 -0.03 0.07 0.06 -0.10 -0.32 -0.24 0.42 24 1 0.05 -0.01 -0.00 0.47 -0.04 0.04 0.25 -0.02 0.05 25 1 -0.05 0.00 0.00 0.78 -0.13 0.19 0.07 -0.01 -0.00 26 6 -0.01 0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.00 0.00 27 8 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 28 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.06 0.00 0.04 29 1 0.01 0.00 0.01 -0.04 0.03 -0.03 -0.16 0.04 -0.26 30 1 0.02 0.01 -0.00 -0.05 0.05 -0.03 -0.32 0.04 -0.05 31 1 0.02 0.00 -0.00 -0.02 -0.02 -0.04 -0.21 -0.11 -0.18 32 6 0.04 0.05 -0.01 0.02 0.02 -0.01 -0.00 -0.00 -0.00 33 6 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 34 1 -0.07 -0.37 -0.28 -0.03 -0.08 -0.04 0.00 0.01 0.01 35 1 -0.29 -0.36 0.14 -0.07 -0.07 0.03 0.00 0.00 -0.00 36 1 0.06 0.39 0.31 -0.01 -0.06 -0.06 0.00 0.00 0.01 37 1 0.27 0.36 -0.13 -0.03 -0.05 -0.00 -0.00 0.00 0.00 38 1 0.02 0.08 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.02 -0.08 0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.09 -0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 1394.1724 1415.1786 1416.7577 Red. masses -- 1.3998 1.9626 1.2900 Frc consts -- 1.6031 2.3158 1.5256 IR Inten -- 14.6462 152.8767 21.2105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.03 -0.05 -0.01 -0.06 -0.12 -0.04 2 6 -0.00 -0.01 -0.00 0.01 0.02 -0.00 0.00 0.02 0.01 3 6 -0.00 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.01 4 6 0.00 0.01 0.01 -0.02 -0.03 -0.01 0.00 0.01 0.01 5 6 0.01 0.03 0.00 0.00 -0.05 -0.00 0.00 0.02 0.00 6 7 -0.01 -0.07 0.01 -0.04 0.16 -0.06 0.01 -0.04 0.01 7 6 0.00 0.01 -0.00 -0.06 -0.02 0.03 0.02 0.00 -0.01 8 6 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 6 -0.03 0.05 -0.01 -0.01 -0.04 0.03 0.00 0.01 -0.01 10 6 0.01 0.03 -0.03 0.02 -0.00 -0.02 -0.01 0.00 0.00 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.03 0.01 0.02 -0.02 0.01 0.01 0.01 -0.00 -0.00 13 6 0.05 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.14 -0.06 0.15 0.03 0.01 -0.02 -0.01 -0.00 0.00 15 1 -0.03 0.01 0.02 0.05 -0.06 -0.01 -0.01 0.01 0.00 16 1 -0.01 0.06 -0.03 0.01 -0.06 0.03 -0.00 0.02 -0.01 17 8 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.03 0.00 -0.03 -0.02 0.01 0.02 0.01 -0.00 -0.00 20 1 0.03 -0.04 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.01 21 1 0.04 -0.03 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 22 8 0.02 -0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 23 1 -0.16 -0.13 0.22 0.05 0.05 -0.08 -0.01 -0.01 0.02 24 1 -0.23 0.03 -0.03 0.69 -0.14 0.06 -0.17 0.04 -0.02 25 1 0.19 -0.03 0.06 -0.03 0.04 -0.14 0.01 -0.01 0.04 26 6 -0.00 0.00 -0.00 0.10 -0.08 0.07 -0.03 0.02 -0.02 27 8 0.01 0.02 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 28 6 -0.10 -0.01 -0.07 -0.07 0.03 -0.05 0.02 -0.01 0.01 29 1 0.26 -0.06 0.40 0.16 -0.13 0.12 -0.04 0.03 -0.04 30 1 0.50 -0.06 0.08 0.21 -0.20 0.10 -0.06 0.05 -0.03 31 1 0.33 0.17 0.28 0.09 0.11 0.17 -0.03 -0.03 -0.05 32 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 33 6 -0.00 0.00 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.01 34 1 -0.01 -0.04 -0.02 0.02 0.08 0.06 -0.01 -0.05 -0.04 35 1 -0.03 -0.03 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.01 36 1 -0.01 -0.02 -0.03 0.01 0.04 0.06 -0.01 -0.04 -0.03 37 1 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 38 1 0.00 0.01 0.00 0.06 0.15 0.12 0.15 0.38 0.29 39 1 0.00 0.00 0.00 0.17 0.13 0.05 0.44 0.32 0.16 40 1 -0.00 0.00 0.00 0.03 0.23 -0.02 0.03 0.58 -0.01 79 80 81 A A A Frequencies -- 1438.3755 1471.4277 1475.2590 Red. masses -- 2.4583 1.0768 1.2219 Frc consts -- 2.9966 1.3737 1.5668 IR Inten -- 2.9127 10.3561 42.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.06 0.00 -0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.13 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.07 -0.13 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 5 6 0.05 0.00 -0.10 -0.00 -0.01 0.00 -0.00 0.00 -0.00 6 7 -0.00 -0.03 0.03 -0.01 0.02 -0.01 0.01 -0.00 0.01 7 6 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 0.04 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.03 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.02 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.02 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.02 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.04 -0.07 15 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.04 0.07 -0.01 16 1 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.19 -0.11 17 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.02 0.04 19 1 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.37 -0.02 -0.27 20 1 0.00 -0.00 -0.00 -0.02 0.02 0.02 0.25 -0.27 -0.24 21 1 0.00 0.00 -0.00 -0.03 0.01 0.00 0.41 -0.13 -0.03 22 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 23 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 0.04 -0.07 24 1 -0.09 0.02 -0.01 0.02 -0.05 -0.02 0.03 -0.33 -0.25 25 1 0.02 -0.01 0.03 -0.01 0.02 -0.06 0.04 0.15 -0.33 26 6 -0.02 0.01 -0.01 0.04 -0.00 0.02 -0.01 -0.00 -0.00 27 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 28 6 0.00 -0.01 0.01 0.00 -0.05 -0.00 0.00 -0.00 0.00 29 1 0.00 0.02 0.03 -0.09 0.45 0.44 0.01 -0.01 0.01 30 1 -0.01 0.09 -0.04 0.32 0.51 -0.18 -0.01 0.03 -0.01 31 1 0.00 -0.02 -0.07 -0.32 -0.17 -0.22 0.01 -0.00 -0.04 32 6 0.06 0.14 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 6 -0.08 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.01 0.26 0.31 0.00 -0.00 -0.01 0.00 0.01 0.00 35 1 -0.24 -0.24 0.20 0.01 0.01 -0.00 0.01 0.01 -0.00 36 1 -0.02 0.24 0.29 0.00 -0.01 -0.01 0.00 0.01 0.01 37 1 -0.27 -0.26 0.21 0.00 -0.00 -0.00 0.00 0.01 -0.00 38 1 0.05 0.04 0.11 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 39 1 -0.02 0.11 -0.25 0.00 -0.01 0.02 -0.00 -0.00 0.00 40 1 0.25 -0.01 -0.21 -0.02 0.01 0.01 -0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 1478.2230 1483.4657 1487.4653 Red. masses -- 1.1388 1.0626 1.0447 Frc consts -- 1.4662 1.3778 1.3619 IR Inten -- 15.1970 14.0861 6.4683 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 -0.04 0.03 -0.02 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.01 6 7 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 7 6 0.02 -0.02 -0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 8 6 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 15 1 -0.06 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.01 0.06 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.04 0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.25 -0.01 -0.19 -0.04 0.00 0.03 -0.00 -0.00 0.00 20 1 0.17 -0.19 -0.13 -0.02 0.03 0.01 -0.00 0.00 0.00 21 1 0.26 -0.12 -0.02 -0.03 0.02 0.00 -0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 1 0.05 0.04 -0.06 -0.01 -0.01 0.01 -0.00 -0.00 0.00 24 1 0.09 0.45 0.35 -0.02 -0.09 -0.07 -0.00 -0.00 -0.00 25 1 -0.14 -0.21 0.51 0.03 0.04 -0.10 0.00 0.00 -0.00 26 6 0.02 0.00 0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.00 27 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.00 -0.01 0.04 0.00 -0.04 -0.00 0.00 0.00 29 1 -0.07 0.11 0.02 -0.32 0.37 -0.12 0.01 -0.01 -0.00 30 1 0.07 -0.04 0.02 0.20 -0.36 0.17 -0.01 0.00 -0.00 31 1 -0.11 -0.02 0.10 -0.39 -0.07 0.58 0.01 0.00 -0.01 32 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 35 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 37 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 38 1 0.01 -0.01 0.00 0.02 0.01 0.02 0.59 -0.35 0.19 39 1 -0.00 -0.00 0.01 -0.01 0.00 -0.03 -0.24 -0.33 0.31 40 1 0.00 0.01 0.00 0.03 -0.01 -0.03 0.29 0.26 -0.27 85 86 87 A A A Frequencies -- 1491.3481 1496.4731 1504.0195 Red. masses -- 1.0457 1.1214 1.1588 Frc consts -- 1.3702 1.4796 1.5444 IR Inten -- 9.0683 9.5052 57.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.02 -0.04 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.02 -0.00 -0.05 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.04 -0.01 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.04 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.01 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.02 0.07 15 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 0.02 16 1 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.06 0.04 17 8 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.00 18 6 -0.03 -0.02 -0.04 0.00 -0.00 0.00 0.00 0.05 -0.03 19 1 0.40 0.32 0.50 -0.01 -0.00 0.01 0.32 -0.01 -0.28 20 1 0.26 -0.39 0.15 -0.01 0.01 -0.00 0.05 -0.19 0.58 21 1 -0.20 0.44 -0.04 -0.00 0.01 -0.00 -0.34 -0.52 0.09 22 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 24 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 -0.05 -0.04 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.02 -0.08 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 -0.02 0.01 -0.02 -0.01 0.00 -0.01 30 1 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.01 0.00 31 1 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.00 -0.00 0.01 32 6 0.00 0.00 0.00 -0.00 0.02 0.03 -0.00 -0.00 0.00 33 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.02 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 0.01 0.11 0.09 0.00 0.00 0.00 35 1 -0.00 -0.00 0.00 -0.02 0.00 0.04 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.03 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 -0.06 -0.07 0.04 0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.12 -0.36 -0.27 -0.00 -0.01 -0.00 39 1 -0.00 -0.00 0.00 0.18 -0.06 0.57 0.00 -0.00 0.01 40 1 -0.00 0.00 0.00 -0.40 0.25 0.38 -0.01 0.00 0.01 88 89 90 A A A Frequencies -- 1510.6196 1519.0874 1548.3324 Red. masses -- 2.3835 2.3778 2.5621 Frc consts -- 3.2047 3.2329 3.6188 IR Inten -- 69.7754 15.5351 82.0910 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 -0.01 -0.03 -0.01 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 0.14 0.02 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.08 0.08 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.10 -0.12 5 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.07 0.16 0.04 6 7 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.05 -0.01 7 6 0.01 0.02 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.00 8 6 -0.05 -0.12 0.11 0.09 -0.09 -0.03 0.01 -0.00 -0.00 9 6 0.09 0.02 -0.09 0.02 0.13 -0.10 0.00 0.01 -0.01 10 6 -0.07 0.13 -0.02 -0.12 0.01 0.09 -0.00 0.00 0.00 11 6 -0.04 -0.07 0.08 0.08 -0.09 -0.01 0.00 -0.00 0.00 12 6 0.12 -0.09 -0.04 -0.08 0.14 -0.02 -0.00 0.00 -0.00 13 6 -0.00 0.10 -0.06 -0.05 -0.05 0.07 -0.00 -0.00 0.00 14 1 -0.15 0.07 0.08 0.36 0.06 -0.33 0.01 0.00 -0.01 15 1 -0.38 0.37 0.09 0.32 -0.22 -0.13 0.01 -0.00 -0.00 16 1 -0.08 0.39 -0.18 0.07 0.17 -0.16 0.00 0.01 -0.01 17 8 0.03 -0.04 -0.00 0.03 0.00 -0.02 0.00 -0.00 -0.00 18 6 0.03 -0.00 -0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 19 1 -0.12 0.00 0.08 0.10 -0.02 -0.08 -0.00 0.00 0.00 20 1 -0.14 0.11 0.31 -0.07 -0.01 0.34 -0.00 0.00 -0.00 21 1 -0.35 -0.07 0.05 -0.29 -0.19 0.06 -0.00 0.00 0.00 22 8 -0.03 -0.01 0.03 0.01 -0.03 0.02 -0.00 -0.00 0.00 23 1 0.06 0.05 -0.09 -0.13 -0.11 0.18 -0.00 -0.00 0.01 24 1 0.21 -0.02 -0.02 0.06 0.13 0.10 -0.01 0.03 0.01 25 1 -0.11 -0.00 0.07 -0.14 -0.05 0.18 0.06 -0.03 0.06 26 6 0.01 -0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.01 27 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 30 1 0.00 0.02 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 31 1 -0.01 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 32 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.08 0.07 33 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.08 -0.10 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.10 0.37 0.23 35 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.25 0.36 -0.08 36 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.10 0.39 0.24 37 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.27 0.39 -0.08 38 1 -0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.01 39 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.03 -0.01 40 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 91 92 93 A A A Frequencies -- 1608.7384 1627.0533 1647.5880 Red. masses -- 5.7166 6.2152 5.7814 Frc consts -- 8.7168 9.6941 9.2466 IR Inten -- 2.9453 19.2030 9.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.03 0.00 2 6 -0.15 0.02 0.31 0.00 0.01 0.00 -0.09 -0.19 -0.05 3 6 0.13 0.08 -0.16 -0.01 -0.01 0.00 0.16 0.26 -0.01 4 6 -0.05 0.08 0.19 0.00 0.01 0.00 -0.08 -0.25 -0.12 5 6 0.15 0.01 -0.29 -0.00 -0.00 -0.00 0.08 0.16 0.04 6 7 -0.01 -0.01 0.02 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 7 6 -0.00 0.00 -0.00 0.00 0.03 -0.02 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.02 -0.25 0.17 0.00 -0.01 0.00 9 6 -0.00 -0.00 0.00 -0.02 0.20 -0.11 -0.00 0.01 -0.00 10 6 0.00 -0.00 -0.00 -0.10 -0.22 0.22 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.03 0.30 -0.21 -0.00 0.01 -0.01 12 6 0.00 -0.00 -0.00 -0.03 -0.12 0.09 0.00 -0.01 0.00 13 6 -0.00 0.00 0.00 0.14 0.11 -0.18 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.24 -0.01 0.20 -0.01 -0.00 0.01 15 1 -0.00 0.00 0.00 -0.05 -0.11 0.11 -0.01 0.00 0.00 16 1 -0.00 -0.00 0.00 0.09 -0.48 0.23 0.00 -0.01 0.01 17 8 -0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.10 -0.01 -0.07 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.03 -0.04 -0.04 0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 -0.07 -0.05 0.10 -0.00 -0.00 0.01 24 1 -0.02 0.01 -0.00 0.19 -0.05 -0.04 0.00 -0.00 -0.01 25 1 0.02 -0.00 0.01 -0.13 0.00 0.07 0.01 -0.00 0.01 26 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.05 0.05 0.02 27 8 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 28 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.02 30 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 31 1 -0.00 0.00 0.02 -0.01 -0.00 -0.01 0.02 0.01 0.02 32 6 -0.14 -0.09 0.17 0.00 0.01 0.00 -0.15 -0.24 0.01 33 6 0.05 -0.09 -0.21 -0.00 -0.01 -0.00 0.08 0.26 0.13 34 1 0.13 0.29 0.08 0.00 0.01 0.01 -0.02 -0.27 -0.28 35 1 0.15 0.29 0.04 -0.01 -0.00 0.00 0.21 0.22 -0.16 36 1 -0.12 -0.25 -0.04 0.00 -0.00 -0.01 0.00 0.24 0.27 37 1 -0.13 -0.26 -0.05 0.01 0.01 -0.01 -0.25 -0.26 0.18 38 1 0.11 0.23 0.14 -0.00 0.00 0.00 0.01 -0.01 -0.01 39 1 -0.13 -0.09 -0.17 -0.00 -0.00 -0.00 0.03 0.02 0.05 40 1 0.10 -0.14 -0.12 0.00 -0.00 -0.00 -0.01 0.06 0.02 94 95 96 A A A Frequencies -- 1655.1195 1704.1257 3011.7442 Red. masses -- 5.9189 9.1201 1.0335 Frc consts -- 9.5532 15.6045 5.5232 IR Inten -- 14.1017 373.0841 55.3939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.02 -0.04 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.02 0.05 0.02 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.00 -0.00 -0.00 6 7 0.01 -0.00 0.00 -0.03 -0.06 -0.01 0.00 -0.00 0.00 7 6 0.02 -0.02 -0.01 0.03 0.02 0.02 -0.00 0.00 -0.00 8 6 -0.20 0.15 0.07 -0.01 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.27 -0.24 -0.07 0.00 -0.01 0.00 0.00 -0.00 0.00 10 6 -0.18 0.06 0.12 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.10 -0.09 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.23 0.16 0.10 -0.00 -0.01 0.00 -0.00 -0.00 0.00 13 6 0.23 -0.04 -0.17 0.01 0.01 -0.01 -0.00 0.00 -0.00 14 1 -0.23 -0.19 0.30 -0.06 -0.02 0.05 0.00 -0.00 0.00 15 1 0.21 -0.25 -0.02 -0.02 0.01 0.01 0.00 -0.00 0.00 16 1 0.10 0.02 -0.10 -0.00 -0.01 0.01 0.02 -0.01 -0.01 17 8 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.03 19 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.06 0.28 -0.13 20 1 -0.02 0.02 0.02 -0.00 0.00 -0.00 -0.50 -0.42 -0.12 21 1 -0.04 0.01 0.00 0.00 0.00 -0.00 0.12 0.07 0.66 22 8 -0.04 0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.26 0.20 -0.35 0.01 0.01 -0.01 -0.00 -0.00 0.00 24 1 -0.08 0.02 -0.01 -0.17 -0.12 -0.14 -0.00 -0.00 0.00 25 1 0.09 -0.01 -0.04 -0.04 0.09 -0.12 0.00 0.00 0.00 26 6 -0.01 -0.00 -0.00 0.34 0.58 0.12 -0.00 0.00 -0.00 27 8 0.00 0.01 0.00 -0.21 -0.36 -0.07 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 -0.09 -0.11 -0.20 -0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 -0.14 -0.13 0.01 0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 0.27 0.11 0.17 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 0.03 0.05 -0.01 -0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 -0.00 0.00 35 1 0.01 0.01 -0.00 -0.05 -0.07 0.03 -0.00 -0.00 -0.00 36 1 -0.00 0.01 0.01 0.00 -0.06 -0.06 -0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 0.03 0.03 -0.02 0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 97 98 99 A A A Frequencies -- 3024.0479 3047.2294 3070.6844 Red. masses -- 1.0376 1.0374 1.1066 Frc consts -- 5.5908 5.6756 6.1474 IR Inten -- 31.1226 5.6619 29.8218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.07 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.53 0.46 0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.05 0.68 22 8 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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.04 -0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 0.39 0.30 -0.26 0.00 0.00 -0.00 30 1 -0.00 0.00 0.00 -0.12 0.28 0.65 -0.00 0.00 0.00 31 1 -0.00 0.00 -0.00 0.13 -0.39 0.04 0.00 -0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.20 0.14 -0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 39 1 -0.40 0.37 0.15 0.00 -0.00 0.00 0.03 -0.03 -0.01 40 1 0.47 -0.07 0.52 -0.00 0.00 -0.00 0.03 -0.00 0.03 100 101 102 A A A Frequencies -- 3070.9239 3082.5051 3100.2577 Red. masses -- 1.0994 1.0579 1.1006 Frc consts -- 6.1088 5.9226 6.2325 IR Inten -- 12.6434 10.6619 15.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.03 -0.00 0.00 0.00 0.04 0.01 -0.08 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -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 -0.02 -0.06 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -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 -0.10 -0.44 0.53 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.08 0.67 0.24 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 35 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 -0.09 -0.04 0.11 0.00 0.00 -0.00 -0.42 -0.31 0.72 39 1 0.50 -0.48 -0.22 0.00 -0.00 -0.00 -0.26 0.26 0.09 40 1 0.43 -0.05 0.50 0.00 -0.00 0.00 0.16 -0.02 0.15 103 104 105 A A A Frequencies -- 3105.5320 3129.8348 3132.1034 Red. masses -- 1.0984 1.1064 1.1004 Frc consts -- 6.2413 6.3856 6.3602 IR Inten -- 6.9785 4.5260 17.5400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 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 7 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 -0.02 -0.09 0.03 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.02 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.08 0.04 19 1 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.19 0.85 -0.38 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.17 0.13 0.05 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.20 22 8 -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 0.11 0.45 -0.55 0.00 0.01 -0.01 25 1 -0.00 -0.00 -0.00 0.08 0.64 0.24 0.00 0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.05 -0.00 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.51 -0.41 0.32 -0.01 -0.01 0.00 0.00 0.00 -0.00 30 1 -0.10 0.27 0.59 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 -0.05 0.18 -0.04 0.00 -0.01 0.00 0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 3144.6540 3155.0320 3158.3244 Red. masses -- 1.1027 1.0887 1.0879 Frc consts -- 6.4245 6.3848 6.3939 IR Inten -- 11.5734 11.9576 13.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.02 -0.04 -0.07 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 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 7 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 8 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 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 0.00 -0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 1 0.28 0.21 -0.18 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.03 0.06 0.18 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 1 -0.28 0.84 -0.10 0.00 -0.01 0.00 -0.00 0.00 -0.00 32 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.05 34 1 0.00 0.00 -0.00 -0.03 -0.02 0.04 -0.53 -0.37 0.62 35 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.08 -0.20 -0.38 36 1 0.00 0.00 -0.00 0.17 0.11 -0.19 -0.02 -0.01 0.02 37 1 -0.00 0.00 0.01 -0.18 0.44 0.83 0.01 -0.02 -0.03 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.03 39 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 40 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 3172.5080 3178.2716 3184.6580 Red. masses -- 1.0869 1.0937 1.0935 Frc consts -- 6.4453 6.5092 6.5341 IR Inten -- 5.4981 8.2776 3.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 4 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.05 0.03 -0.06 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.03 0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.02 -0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.23 0.46 -0.09 -0.00 -0.00 -0.00 0.00 -0.01 0.00 15 1 -0.31 -0.51 0.56 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.20 -0.06 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -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 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 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 0.01 31 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 0.01 -0.04 -0.07 -0.00 0.00 0.01 33 6 0.00 0.00 -0.00 0.02 0.02 -0.03 -0.00 -0.00 0.01 34 1 -0.00 -0.00 0.00 -0.25 -0.18 0.29 0.05 0.03 -0.06 35 1 -0.00 0.00 0.00 -0.16 0.41 0.77 0.02 -0.05 -0.10 36 1 -0.00 -0.00 0.00 -0.09 -0.06 0.10 -0.58 -0.39 0.64 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.13 0.24 38 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3187.8255 3200.8024 3775.0046 Red. masses -- 1.0929 1.0928 1.0650 Frc consts -- 6.5433 6.5965 8.9422 IR Inten -- 2.9550 9.2299 109.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 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 7 -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 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.02 -0.01 -0.01 -0.07 0.02 0.04 0.00 -0.00 0.00 12 6 -0.02 -0.02 0.03 -0.01 -0.02 0.02 0.00 0.00 -0.00 13 6 0.03 -0.06 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 14 1 -0.37 0.74 -0.14 -0.07 0.14 -0.02 -0.00 0.00 -0.00 15 1 0.17 0.27 -0.30 0.14 0.23 -0.25 -0.00 -0.00 0.00 16 1 -0.26 0.08 0.17 0.75 -0.23 -0.47 0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 20 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 22 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.00 23 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.56 0.82 -0.03 24 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 285.13649 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4624.525221 7830.240505 10864.160974 X 0.999979 0.005557 -0.003280 Y -0.005552 0.999983 0.001646 Z 0.003289 -0.001628 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01873 0.01106 0.00797 Rotational constants (GHZ): 0.39025 0.23048 0.16612 1 imaginary frequencies ignored. Zero-point vibrational energy 858873.7 (Joules/Mol) 205.27574 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.57 27.49 41.38 73.07 90.23 (Kelvin) 109.38 121.24 142.51 186.44 229.66 234.52 276.77 321.02 339.58 381.86 450.64 466.08 484.92 518.04 531.48 580.02 613.35 629.19 641.81 686.20 726.40 767.74 802.12 807.38 827.41 849.37 861.15 909.08 949.41 1005.45 1037.53 1071.24 1086.68 1158.78 1175.82 1208.33 1215.41 1219.28 1279.04 1285.55 1321.31 1389.20 1402.58 1408.27 1412.37 1448.80 1484.29 1501.56 1518.90 1532.78 1563.35 1586.14 1604.20 1631.52 1687.13 1712.56 1727.66 1738.76 1766.29 1775.97 1785.36 1797.37 1836.29 1875.06 1879.43 1909.06 1925.41 1999.64 2004.23 2005.90 2036.13 2038.40 2069.50 2117.06 2122.57 2126.83 2134.38 2140.13 2145.72 2153.09 2163.95 2173.44 2185.63 2227.71 2314.62 2340.97 2370.51 2381.35 2451.86 4333.23 4350.93 4384.28 4418.03 4418.37 4435.04 4460.58 4468.17 4503.13 4506.40 4524.46 4539.39 4544.12 4564.53 4572.82 4582.01 4586.57 4605.24 5431.39 Zero-point correction= 0.327128 (Hartree/Particle) Thermal correction to Energy= 0.346996 Thermal correction to Enthalpy= 0.347940 Thermal correction to Gibbs Free Energy= 0.275835 Sum of electronic and zero-point Energies= -939.638161 Sum of electronic and thermal Energies= -939.618293 Sum of electronic and thermal Enthalpies= -939.617349 Sum of electronic and thermal Free Energies= -939.689453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 217.743 75.174 151.757 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.841 Rotational 0.889 2.981 34.330 Vibrational 215.966 69.212 74.586 Vibration 1 0.593 1.986 7.031 Vibration 2 0.593 1.986 6.725 Vibration 3 0.593 1.984 5.913 Vibration 4 0.595 1.977 4.786 Vibration 5 0.597 1.972 4.370 Vibration 6 0.599 1.965 3.991 Vibration 7 0.601 1.960 3.789 Vibration 8 0.604 1.950 3.473 Vibration 9 0.612 1.924 2.952 Vibration 10 0.621 1.892 2.554 Vibration 11 0.623 1.888 2.515 Vibration 12 0.634 1.850 2.205 Vibration 13 0.649 1.806 1.934 Vibration 14 0.655 1.786 1.833 Vibration 15 0.671 1.736 1.626 Vibration 16 0.701 1.648 1.345 Vibration 17 0.708 1.628 1.290 Vibration 18 0.718 1.602 1.226 Vibration 19 0.735 1.555 1.122 Vibration 20 0.742 1.535 1.082 Vibration 21 0.769 1.463 0.951 Vibration 22 0.788 1.413 0.871 Vibration 23 0.798 1.389 0.835 Vibration 24 0.805 1.370 0.808 Vibration 25 0.834 1.301 0.718 Vibration 26 0.860 1.239 0.646 Vibration 27 0.889 1.176 0.579 Vibration 28 0.913 1.123 0.529 Vibration 29 0.917 1.115 0.522 Vibration 30 0.931 1.085 0.495 Vibration 31 0.948 1.052 0.467 Vibration 32 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.133266-126 -126.875280 -292.141128 Total V=0 0.391646D+24 23.592893 54.324644 Vib (Bot) 0.991796-142 -142.003578 -326.975321 Vib (Bot) 1 0.126489D+02 1.102052 2.537569 Vib (Bot) 2 0.108420D+02 1.035110 2.383429 Vib (Bot) 3 0.719914D+01 0.857280 1.973961 Vib (Bot) 4 0.406997D+01 0.609591 1.403635 Vib (Bot) 5 0.329171D+01 0.517422 1.191408 Vib (Bot) 6 0.271055D+01 0.433057 0.997150 Vib (Bot) 7 0.244234D+01 0.387806 0.892956 Vib (Bot) 8 0.207229D+01 0.316450 0.728654 Vib (Bot) 9 0.157343D+01 0.196846 0.453255 Vib (Bot) 10 0.126666D+01 0.102660 0.236384 Vib (Bot) 11 0.123913D+01 0.093118 0.214412 Vib (Bot) 12 0.103952D+01 0.016833 0.038760 Vib (Bot) 13 0.885378D+00 -0.052871 -0.121740 Vib (Bot) 14 0.832270D+00 -0.079736 -0.183598 Vib (Bot) 15 0.729873D+00 -0.136753 -0.314885 Vib (Bot) 16 0.602600D+00 -0.219971 -0.506502 Vib (Bot) 17 0.578924D+00 -0.237379 -0.546584 Vib (Bot) 18 0.551966D+00 -0.258088 -0.594269 Vib (Bot) 19 0.509042D+00 -0.293247 -0.675225 Vib (Bot) 20 0.493058D+00 -0.307102 -0.707128 Vib (Bot) 21 0.441106D+00 -0.355457 -0.818470 Vib (Bot) 22 0.409903D+00 -0.387319 -0.891835 Vib (Bot) 23 0.396149D+00 -0.402142 -0.925965 Vib (Bot) 24 0.385651D+00 -0.413806 -0.952824 Vib (Bot) 25 0.351592D+00 -0.453962 -1.045285 Vib (Bot) 26 0.324120D+00 -0.489295 -1.126642 Vib (Bot) 27 0.298703D+00 -0.524761 -1.208306 Vib (Bot) 28 0.279463D+00 -0.553675 -1.274885 Vib (Bot) 29 0.276655D+00 -0.558061 -1.284983 Vib (Bot) 30 0.266278D+00 -0.574665 -1.323215 Vib (Bot) 31 0.255445D+00 -0.592702 -1.364747 Vib (Bot) 32 0.249855D+00 -0.602312 -1.386875 Vib (V=0) 0.291471D+09 8.464595 19.490451 Vib (V=0) 1 0.131588D+02 1.119215 2.577088 Vib (V=0) 2 0.113535D+02 1.055131 2.429530 Vib (V=0) 3 0.771648D+01 0.887419 2.043358 Vib (V=0) 4 0.460057D+01 0.662811 1.526179 Vib (V=0) 5 0.382947D+01 0.583139 1.342727 Vib (V=0) 6 0.325628D+01 0.512721 1.180584 Vib (V=0) 7 0.299299D+01 0.476106 1.096274 Vib (V=0) 8 0.263176D+01 0.420246 0.967651 Vib (V=0) 9 0.215096D+01 0.332632 0.765914 Vib (V=0) 10 0.186177D+01 0.269927 0.621530 Vib (V=0) 11 0.183621D+01 0.263922 0.607703 Vib (V=0) 12 0.165352D+01 0.218409 0.502905 Vib (V=0) 13 0.151681D+01 0.180930 0.416607 Vib (V=0) 14 0.147091D+01 0.167587 0.385884 Vib (V=0) 15 0.138471D+01 0.141359 0.325492 Vib (V=0) 16 0.128302D+01 0.108235 0.249220 Vib (V=0) 17 0.126495D+01 0.102074 0.235035 Vib (V=0) 18 0.124476D+01 0.095085 0.218942 Vib (V=0) 19 0.121353D+01 0.084050 0.193533 Vib (V=0) 20 0.120222D+01 0.079982 0.184166 Vib (V=0) 21 0.116676D+01 0.066983 0.154234 Vib (V=0) 22 0.114655D+01 0.059391 0.136753 Vib (V=0) 23 0.113791D+01 0.056109 0.129197 Vib (V=0) 24 0.113145D+01 0.053635 0.123498 Vib (V=0) 25 0.111124D+01 0.045809 0.105478 Vib (V=0) 26 0.109586D+01 0.039757 0.091543 Vib (V=0) 27 0.108243D+01 0.034399 0.079207 Vib (V=0) 28 0.107280D+01 0.030519 0.070272 Vib (V=0) 29 0.107144D+01 0.029966 0.068999 Vib (V=0) 30 0.106648D+01 0.027954 0.064367 Vib (V=0) 31 0.106147D+01 0.025909 0.059658 Vib (V=0) 32 0.105895D+01 0.024876 0.057280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.189249D+09 8.277033 19.058573 Rotational 0.710011D+07 6.851265 15.775620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017922 0.000024130 0.000026264 2 6 0.000049957 -0.000160847 0.000046053 3 6 0.000045655 0.000116936 -0.000111260 4 6 -0.000101375 0.000044275 0.000020727 5 6 0.000104620 -0.000205346 0.000022731 6 7 -0.000159157 -0.000007157 0.000121453 7 6 -0.000011062 -0.000065773 -0.000021701 8 6 0.000041601 -0.000000037 -0.000017149 9 6 0.000059645 0.000080577 -0.000020670 10 6 -0.000054163 -0.000113155 -0.000045726 11 6 -0.000065127 0.000015400 0.000002493 12 6 0.000035003 0.000007273 -0.000002436 13 6 0.000015533 0.000093956 -0.000013820 14 1 -0.000011819 -0.000023814 -0.000020929 15 1 -0.000001247 0.000000237 -0.000010858 16 1 0.000031468 0.000012648 0.000007907 17 8 -0.000020698 0.000093687 0.000013040 18 6 0.000033507 -0.000063032 0.000028652 19 1 -0.000014447 -0.000006194 -0.000016462 20 1 -0.000002322 0.000013403 0.000001611 21 1 -0.000014289 -0.000001814 0.000001012 22 8 -0.000051830 -0.000099737 0.000040632 23 1 0.000012562 0.000008554 0.000035210 24 1 -0.000002723 0.000041502 -0.000022855 25 1 0.000015002 -0.000013939 -0.000005623 26 6 0.000198957 0.000135501 -0.000289393 27 8 -0.000108585 -0.000013605 0.000328872 28 6 0.000025059 -0.000003499 -0.000046893 29 1 0.000012365 0.000023981 0.000019212 30 1 0.000023763 -0.000001823 0.000001188 31 1 0.000004036 0.000007890 -0.000011971 32 6 0.000031112 -0.000018815 -0.000184673 33 6 -0.000071659 0.000103397 0.000114323 34 1 -0.000020550 -0.000020762 -0.000020756 35 1 0.000002913 0.000015491 0.000031304 36 1 -0.000028701 -0.000031866 -0.000015075 37 1 0.000017454 0.000011376 0.000023184 38 1 0.000006397 0.000003657 -0.000005566 39 1 -0.000002369 -0.000005403 0.000011577 40 1 -0.000006564 0.000002748 -0.000013633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328872 RMS 0.000070177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000341715 RMS 0.000045087 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 --- -0.00004 0.00031 0.00144 0.00281 0.00356 Eigenvalues --- 0.00377 0.00534 0.00909 0.01167 0.01511 Eigenvalues --- 0.01600 0.01619 0.01708 0.01771 0.01806 Eigenvalues --- 0.01861 0.02034 0.02077 0.02252 0.02284 Eigenvalues --- 0.02297 0.02527 0.02585 0.02650 0.02747 Eigenvalues --- 0.02773 0.02838 0.03212 0.04102 0.04980 Eigenvalues --- 0.05486 0.05656 0.05685 0.05851 0.05962 Eigenvalues --- 0.08631 0.08661 0.08875 0.11062 0.11121 Eigenvalues --- 0.11377 0.11876 0.11916 0.12067 0.12126 Eigenvalues --- 0.12404 0.12710 0.12954 0.13434 0.13655 Eigenvalues --- 0.13739 0.14086 0.14530 0.17667 0.17947 Eigenvalues --- 0.18323 0.18384 0.18536 0.18801 0.18916 Eigenvalues --- 0.19126 0.19241 0.19336 0.19563 0.19803 Eigenvalues --- 0.21276 0.21773 0.22004 0.22399 0.22966 Eigenvalues --- 0.23088 0.25782 0.28417 0.28502 0.29406 Eigenvalues --- 0.30758 0.32639 0.32678 0.32800 0.32823 Eigenvalues --- 0.33114 0.33389 0.33534 0.34097 0.34169 Eigenvalues --- 0.34251 0.34301 0.34847 0.35039 0.35154 Eigenvalues --- 0.35296 0.35463 0.35600 0.35654 0.35725 Eigenvalues --- 0.35925 0.36180 0.37130 0.39211 0.39800 Eigenvalues --- 0.40481 0.40747 0.42539 0.43927 0.44138 Eigenvalues --- 0.45415 0.45748 0.46034 0.47837 0.48405 Eigenvalues --- 0.50424 0.51772 0.52053 0.78391 Eigenvalue 1 is -3.84D-05 should be greater than 0.000000 Eigenvector: D6 D4 D2 D5 D3 1 0.42235 0.42121 0.41124 0.40039 0.39925 D1 D8 D12 D7 D11 1 0.38928 0.02975 -0.02969 0.02690 -0.02680 Quadratic step=4.807D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.329D-05. Angle between NR and scaled steps= 1.80 degrees. Angle between quadratic step and forces= 87.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02842834 RMS(Int)= 0.00157414 Iteration 2 RMS(Cart)= 0.00163297 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84978 -0.00003 0.00000 -0.00016 -0.00016 2.84962 R2 2.06130 0.00000 0.00000 0.00017 0.00017 2.06147 R3 2.06532 -0.00000 0.00000 -0.00091 -0.00091 2.06441 R4 2.06711 0.00001 0.00000 0.00080 0.00080 2.06790 R5 2.64043 -0.00010 0.00000 -0.00078 -0.00078 2.63965 R6 2.63631 0.00006 0.00000 0.00072 0.00072 2.63703 R7 2.62428 0.00005 0.00000 0.00066 0.00066 2.62494 R8 2.05023 0.00000 0.00000 -0.00006 -0.00006 2.05017 R9 2.63420 -0.00009 0.00000 -0.00075 -0.00075 2.63345 R10 2.04681 0.00000 0.00000 0.00001 0.00001 2.04681 R11 2.70825 0.00006 0.00000 0.00030 0.00030 2.70855 R12 2.62995 0.00006 0.00000 0.00068 0.00068 2.63063 R13 2.78992 -0.00006 0.00000 -0.00023 -0.00023 2.78969 R14 2.59852 -0.00020 0.00000 -0.00063 -0.00063 2.59789 R15 2.86115 -0.00002 0.00000 -0.00001 -0.00001 2.86114 R16 2.05677 0.00005 0.00000 0.00013 0.00013 2.05689 R17 2.05741 -0.00002 0.00000 0.00002 0.00002 2.05742 R18 2.62817 -0.00004 0.00000 -0.00008 -0.00008 2.62809 R19 2.64753 -0.00006 0.00000 -0.00011 -0.00011 2.64741 R20 2.65736 -0.00004 0.00000 -0.00010 -0.00010 2.65726 R21 2.58302 -0.00012 0.00000 -0.00029 -0.00029 2.58272 R22 2.61754 -0.00004 0.00000 -0.00007 -0.00007 2.61747 R23 2.59820 -0.00000 0.00000 0.00010 0.00010 2.59831 R24 2.64066 -0.00006 0.00000 -0.00013 -0.00013 2.64053 R25 2.04344 0.00003 0.00000 0.00006 0.00006 2.04349 R26 2.61558 -0.00001 0.00000 -0.00001 -0.00001 2.61557 R27 2.04641 -0.00001 0.00000 -0.00002 -0.00002 2.04639 R28 2.04686 0.00002 0.00000 0.00003 0.00003 2.04689 R29 2.68520 0.00002 0.00000 0.00012 0.00012 2.68532 R30 2.05577 -0.00001 0.00000 -0.00002 -0.00002 2.05575 R31 2.06665 0.00000 0.00000 0.00002 0.00002 2.06667 R32 2.06686 -0.00000 0.00000 -0.00004 -0.00004 2.06682 R33 1.82800 0.00001 0.00000 0.00004 0.00004 1.82804 R34 2.31206 0.00034 0.00000 0.00049 0.00049 2.31255 R35 2.86760 -0.00001 0.00000 0.00001 0.00001 2.86761 R36 2.06057 -0.00001 0.00000 0.00003 0.00003 2.06060 R37 2.06410 0.00002 0.00000 -0.00001 -0.00001 2.06409 R38 2.05494 -0.00001 0.00000 -0.00005 -0.00005 2.05489 R39 2.62787 -0.00012 0.00000 -0.00081 -0.00081 2.62705 R40 2.04804 0.00001 0.00000 0.00005 0.00005 2.04810 R41 2.04934 0.00001 0.00000 0.00006 0.00006 2.04940 A1 1.94396 0.00001 0.00000 0.00020 0.00020 1.94417 A2 1.94229 -0.00002 0.00000 0.00097 0.00097 1.94326 A3 1.94003 0.00001 0.00000 -0.00114 -0.00114 1.93889 A4 1.88377 0.00000 0.00000 0.00166 0.00166 1.88542 A5 1.87995 -0.00001 0.00000 -0.00208 -0.00208 1.87788 A6 1.87068 0.00000 0.00000 0.00037 0.00037 1.87105 A7 2.10720 0.00002 0.00000 0.00094 0.00093 2.10813 A8 2.11743 -0.00003 0.00000 -0.00099 -0.00099 2.11644 A9 2.05854 0.00000 0.00000 0.00002 0.00002 2.05856 A10 2.11555 0.00001 0.00000 0.00012 0.00012 2.11567 A11 2.08586 0.00001 0.00000 0.00010 0.00010 2.08596 A12 2.08175 -0.00002 0.00000 -0.00022 -0.00022 2.08153 A13 2.09922 -0.00001 0.00000 -0.00012 -0.00012 2.09910 A14 2.10170 -0.00000 0.00000 -0.00015 -0.00015 2.10156 A15 2.08225 0.00001 0.00000 0.00026 0.00026 2.08250 A16 2.10635 0.00008 0.00000 0.00047 0.00047 2.10682 A17 2.07784 -0.00001 0.00000 -0.00001 -0.00001 2.07784 A18 2.09857 -0.00007 0.00000 -0.00052 -0.00052 2.09805 A19 2.05392 0.00004 0.00000 -0.00007 -0.00007 2.05384 A20 2.15186 -0.00009 0.00000 -0.00029 -0.00029 2.15156 A21 2.07638 0.00004 0.00000 0.00037 0.00037 2.07674 A22 1.98418 0.00001 0.00000 0.00030 0.00030 1.98449 A23 1.88419 0.00001 0.00000 -0.00000 -0.00000 1.88419 A24 1.85423 -0.00001 0.00000 -0.00009 -0.00009 1.85414 A25 1.92111 0.00002 0.00000 0.00021 0.00021 1.92131 A26 1.91512 -0.00002 0.00000 -0.00034 -0.00034 1.91478 A27 1.90249 0.00000 0.00000 -0.00009 -0.00009 1.90240 A28 2.10833 0.00010 0.00000 0.00036 0.00036 2.10868 A29 2.10591 -0.00010 0.00000 -0.00039 -0.00039 2.10552 A30 2.06894 -0.00000 0.00000 0.00003 0.00003 2.06897 A31 2.10319 -0.00003 0.00000 -0.00016 -0.00016 2.10303 A32 2.09788 -0.00000 0.00000 0.00001 0.00001 2.09789 A33 2.08211 0.00003 0.00000 0.00015 0.00015 2.08226 A34 2.10067 0.00003 0.00000 0.00017 0.00017 2.10083 A35 1.98648 0.00001 0.00000 -0.00007 -0.00007 1.98641 A36 2.19604 -0.00005 0.00000 -0.00010 -0.00010 2.19594 A37 2.08079 -0.00001 0.00000 -0.00003 -0.00003 2.08076 A38 2.10822 -0.00002 0.00000 -0.00017 -0.00017 2.10804 A39 2.09416 0.00003 0.00000 0.00021 0.00021 2.09437 A40 2.10138 -0.00002 0.00000 -0.00010 -0.00010 2.10128 A41 2.08412 0.00001 0.00000 0.00010 0.00010 2.08422 A42 2.09766 0.00001 0.00000 -0.00001 -0.00001 2.09765 A43 2.11137 0.00002 0.00000 0.00009 0.00009 2.11146 A44 2.06832 -0.00002 0.00000 -0.00010 -0.00010 2.06822 A45 2.10349 -0.00001 0.00000 0.00001 0.00001 2.10350 A46 2.06333 -0.00009 0.00000 -0.00026 -0.00026 2.06307 A47 1.85177 -0.00002 0.00000 -0.00017 -0.00017 1.85160 A48 1.93844 -0.00000 0.00000 0.00002 0.00002 1.93846 A49 1.93897 -0.00001 0.00000 -0.00014 -0.00014 1.93883 A50 1.91105 0.00001 0.00000 -0.00001 -0.00001 1.91104 A51 1.91061 0.00001 0.00000 0.00017 0.00017 1.91077 A52 1.91197 0.00001 0.00000 0.00013 0.00013 1.91210 A53 1.87838 -0.00004 0.00000 -0.00010 -0.00010 1.87828 A54 2.12585 0.00010 0.00000 0.00027 0.00027 2.12613 A55 2.04509 -0.00020 0.00000 -0.00068 -0.00068 2.04440 A56 2.11223 0.00009 0.00000 0.00041 0.00041 2.11264 A57 1.96161 -0.00005 0.00000 -0.00090 -0.00090 1.96071 A58 1.92831 -0.00001 0.00000 0.00031 0.00031 1.92863 A59 1.87827 0.00002 0.00000 0.00031 0.00031 1.87859 A60 1.87398 0.00002 0.00000 -0.00004 -0.00004 1.87393 A61 1.92154 0.00001 0.00000 -0.00014 -0.00014 1.92140 A62 1.89968 0.00001 0.00000 0.00049 0.00049 1.90017 A63 2.10023 0.00002 0.00000 0.00015 0.00015 2.10039 A64 2.08385 -0.00004 0.00000 -0.00045 -0.00045 2.08340 A65 2.09909 0.00001 0.00000 0.00031 0.00031 2.09940 A66 2.11486 -0.00002 0.00000 -0.00017 -0.00017 2.11469 A67 2.08600 -0.00000 0.00000 -0.00005 -0.00005 2.08595 A68 2.08232 0.00002 0.00000 0.00022 0.00022 2.08254 D1 -3.01691 0.00001 0.00000 0.11670 0.11670 -2.90021 D2 0.12965 0.00001 0.00000 0.12273 0.12273 0.25238 D3 -0.91398 0.00001 0.00000 0.11961 0.11961 -0.79437 D4 2.23258 0.00000 0.00000 0.12564 0.12564 2.35822 D5 1.16972 0.00001 0.00000 0.11996 0.11996 1.28969 D6 -1.96690 0.00000 0.00000 0.12600 0.12599 -1.84091 D7 -3.13448 0.00001 0.00000 0.00812 0.00812 -3.12636 D8 0.01426 0.00000 0.00000 0.00877 0.00878 0.02304 D9 0.00231 0.00002 0.00000 0.00228 0.00228 0.00459 D10 -3.13214 0.00001 0.00000 0.00294 0.00294 -3.12920 D11 3.12976 0.00001 0.00000 -0.00712 -0.00712 3.12264 D12 -0.01049 0.00002 0.00000 -0.00766 -0.00765 -0.01814 D13 -0.00700 0.00000 0.00000 -0.00125 -0.00125 -0.00825 D14 3.13594 0.00001 0.00000 -0.00179 -0.00179 3.13415 D15 0.01003 -0.00004 0.00000 -0.00215 -0.00214 0.00789 D16 -3.12521 -0.00002 0.00000 -0.00061 -0.00061 -3.12582 D17 -3.13869 -0.00003 0.00000 -0.00280 -0.00280 -3.14149 D18 0.00925 -0.00001 0.00000 -0.00126 -0.00126 0.00799 D19 -3.12802 0.00004 0.00000 0.00302 0.00302 -3.12500 D20 -0.01756 0.00003 0.00000 0.00091 0.00091 -0.01665 D21 0.00730 0.00003 0.00000 0.00150 0.00150 0.00879 D22 3.11775 0.00002 0.00000 -0.00061 -0.00061 3.11715 D23 1.68557 -0.00001 0.00000 -0.00377 -0.00377 1.68180 D24 -1.40655 -0.00001 0.00000 -0.00373 -0.00373 -1.41028 D25 -1.42452 0.00000 0.00000 -0.00165 -0.00165 -1.42617 D26 1.76655 0.00000 0.00000 -0.00161 -0.00161 1.76494 D27 0.01294 -0.00001 0.00000 0.00010 0.00010 0.01304 D28 -3.13224 0.00000 0.00000 0.00213 0.00213 -3.13011 D29 3.12354 -0.00002 0.00000 -0.00197 -0.00197 3.12157 D30 -0.02165 -0.00001 0.00000 0.00006 0.00006 -0.02159 D31 -1.36398 -0.00003 0.00000 -0.00175 -0.00175 -1.36573 D32 0.77264 0.00001 0.00000 -0.00129 -0.00129 0.77135 D33 2.81125 0.00000 0.00000 -0.00144 -0.00144 2.80981 D34 1.73034 -0.00004 0.00000 -0.00181 -0.00181 1.72854 D35 -2.41623 -0.00000 0.00000 -0.00134 -0.00134 -2.41757 D36 -0.37761 -0.00000 0.00000 -0.00150 -0.00150 -0.37911 D37 3.06548 -0.00004 0.00000 -0.00134 -0.00134 3.06413 D38 -0.08103 -0.00002 0.00000 -0.00112 -0.00112 -0.08214 D39 -0.02603 -0.00004 0.00000 -0.00129 -0.00129 -0.02732 D40 3.11065 -0.00001 0.00000 -0.00106 -0.00106 3.10958 D41 1.91736 0.00003 0.00000 0.00382 0.00382 1.92118 D42 -1.22894 0.00002 0.00000 0.00331 0.00331 -1.22564 D43 -0.19876 0.00000 0.00000 0.00346 0.00346 -0.19530 D44 2.93812 -0.00001 0.00000 0.00295 0.00295 2.94107 D45 -2.29240 0.00000 0.00000 0.00366 0.00366 -2.28875 D46 0.84448 -0.00001 0.00000 0.00315 0.00315 0.84762 D47 -3.14133 -0.00000 0.00000 -0.00026 -0.00026 -3.14158 D48 0.00523 -0.00000 0.00000 -0.00058 -0.00058 0.00466 D49 0.00488 0.00001 0.00000 0.00024 0.00024 0.00512 D50 -3.13175 0.00000 0.00000 -0.00008 -0.00008 -3.13182 D51 3.13783 0.00000 0.00000 0.00042 0.00042 3.13825 D52 -0.00793 0.00002 0.00000 0.00096 0.00096 -0.00697 D53 -0.00837 -0.00000 0.00000 -0.00008 -0.00008 -0.00845 D54 3.12905 0.00001 0.00000 0.00046 0.00046 3.12951 D55 0.00189 -0.00001 0.00000 -0.00052 -0.00052 0.00137 D56 3.14050 0.00000 0.00000 0.00061 0.00061 3.14111 D57 3.13856 -0.00001 0.00000 -0.00020 -0.00020 3.13835 D58 -0.00602 0.00000 0.00000 0.00093 0.00093 -0.00509 D59 -3.13320 -0.00002 0.00000 -0.00147 -0.00147 -3.13467 D60 0.01330 -0.00003 0.00000 -0.00179 -0.00179 0.01151 D61 -0.00527 0.00001 0.00000 0.00061 0.00061 -0.00465 D62 -3.14122 0.00001 0.00000 0.00076 0.00076 -3.14047 D63 3.13969 -0.00000 0.00000 -0.00066 -0.00066 3.13903 D64 0.00373 -0.00000 0.00000 -0.00052 -0.00052 0.00322 D65 3.12383 0.00002 0.00000 0.00793 0.00793 3.13176 D66 -0.02094 0.00003 0.00000 0.00913 0.00913 -0.01180 D67 0.00183 -0.00001 0.00000 -0.00045 -0.00045 0.00138 D68 -3.13138 -0.00001 0.00000 -0.00042 -0.00042 -3.13179 D69 3.13783 -0.00001 0.00000 -0.00059 -0.00059 3.13724 D70 0.00462 -0.00001 0.00000 -0.00056 -0.00056 0.00406 D71 0.00508 0.00000 0.00000 0.00018 0.00018 0.00526 D72 -3.13226 -0.00001 0.00000 -0.00037 -0.00037 -3.13263 D73 3.13822 0.00001 0.00000 0.00015 0.00015 3.13837 D74 0.00088 -0.00001 0.00000 -0.00040 -0.00040 0.00048 D75 -3.12909 -0.00002 0.00000 -0.00720 -0.00720 -3.13629 D76 -1.05378 -0.00002 0.00000 -0.00731 -0.00731 -1.06108 D77 1.07903 -0.00002 0.00000 -0.00722 -0.00722 1.07181 D78 -0.80306 -0.00001 0.00000 -0.00580 -0.00580 -0.80886 D79 1.28973 -0.00002 0.00000 -0.00624 -0.00624 1.28349 D80 -2.92157 -0.00000 0.00000 -0.00528 -0.00528 -2.92685 D81 2.33365 0.00002 0.00000 -0.00557 -0.00557 2.32808 D82 -1.85673 -0.00000 0.00000 -0.00601 -0.00601 -1.86275 D83 0.21515 0.00002 0.00000 -0.00505 -0.00505 0.21009 D84 -0.00064 -0.00001 0.00000 0.00009 0.00009 -0.00055 D85 3.13961 -0.00001 0.00000 0.00062 0.00063 3.14024 D86 -3.13861 -0.00002 0.00000 -0.00196 -0.00196 -3.14057 D87 0.00164 -0.00002 0.00000 -0.00142 -0.00142 0.00022 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.232443 0.001800 NO RMS Displacement 0.028444 0.001200 NO Predicted change in Energy=-8.835864D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3968 -DE/DX = -0.0001 ! ! R6 R(2,33) 1.3955 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3891 -DE/DX = 0.0001 ! ! R8 R(3,37) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3936 -DE/DX = -0.0001 ! ! R10 R(4,36) 1.0831 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4333 -DE/DX = 0.0001 ! ! R12 R(5,32) 1.3921 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.4762 -DE/DX = -0.0001 ! ! R14 R(6,26) 1.3747 -DE/DX = -0.0002 ! ! R15 R(7,8) 1.514 -DE/DX = 0.0 ! ! R16 R(7,24) 1.0885 -DE/DX = 0.0 ! ! R17 R(7,25) 1.0887 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3907 -DE/DX = 0.0 ! ! R19 R(8,13) 1.401 -DE/DX = -0.0001 ! ! R20 R(9,10) 1.4062 -DE/DX = 0.0 ! ! R21 R(9,22) 1.3667 -DE/DX = -0.0001 ! ! R22 R(10,11) 1.3851 -DE/DX = 0.0 ! ! R23 R(10,17) 1.375 -DE/DX = 0.0 ! ! R24 R(11,12) 1.3973 -DE/DX = -0.0001 ! ! R25 R(11,16) 1.0814 -DE/DX = 0.0 ! ! R26 R(12,13) 1.3841 -DE/DX = 0.0 ! ! R27 R(12,15) 1.0829 -DE/DX = 0.0 ! ! R28 R(13,14) 1.0832 -DE/DX = 0.0 ! ! R29 R(17,18) 1.421 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0879 -DE/DX = 0.0 ! ! R31 R(18,20) 1.0936 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0937 -DE/DX = 0.0 ! ! R33 R(22,23) 0.9674 -DE/DX = 0.0 ! ! R34 R(26,27) 1.2237 -DE/DX = 0.0003 ! ! R35 R(26,28) 1.5175 -DE/DX = 0.0 ! ! R36 R(28,29) 1.0904 -DE/DX = 0.0 ! ! R37 R(28,30) 1.0923 -DE/DX = 0.0 ! ! R38 R(28,31) 1.0874 -DE/DX = 0.0 ! ! R39 R(32,33) 1.3902 -DE/DX = -0.0001 ! ! R40 R(32,35) 1.0838 -DE/DX = 0.0 ! ! R41 R(33,34) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,38) 111.3925 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.3408 -DE/DX = 0.0 ! ! A3 A(2,1,40) 111.0905 -DE/DX = 0.0 ! ! A4 A(38,1,39) 108.0268 -DE/DX = 0.0 ! ! A5 A(38,1,40) 107.5944 -DE/DX = 0.0 ! ! A6 A(39,1,40) 107.2034 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7872 -DE/DX = 0.0 ! ! A8 A(1,2,33) 121.263 -DE/DX = 0.0 ! ! A9 A(3,2,33) 117.9469 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2191 -DE/DX = 0.0 ! ! A11 A(2,3,37) 119.5166 -DE/DX = 0.0 ! ! A12 A(4,3,37) 119.2628 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2696 -DE/DX = 0.0 ! ! A14 A(3,4,36) 120.4103 -DE/DX = 0.0 ! ! A15 A(5,4,36) 119.3186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.712 -DE/DX = 0.0001 ! ! A17 A(4,5,32) 119.0512 -DE/DX = 0.0 ! ! A18 A(6,5,32) 120.2093 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 117.6765 -DE/DX = 0.0 ! ! A20 A(5,6,26) 123.2754 -DE/DX = -0.0001 ! ! A21 A(7,6,26) 118.9886 -DE/DX = 0.0 ! ! A22 A(6,7,8) 113.7027 -DE/DX = 0.0 ! ! A23 A(6,7,24) 107.956 -DE/DX = 0.0 ! ! A24 A(6,7,25) 106.2342 -DE/DX = 0.0 ! ! A25 A(8,7,24) 110.0832 -DE/DX = 0.0 ! ! A26 A(8,7,25) 109.7085 -DE/DX = 0.0 ! ! A27 A(24,7,25) 108.9995 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.8187 -DE/DX = 0.0001 ! ! A29 A(7,8,13) 120.6374 -DE/DX = -0.0001 ! ! A30 A(9,8,13) 118.5432 -DE/DX = 0.0 ! ! A31 A(8,9,10) 120.4947 -DE/DX = 0.0 ! ! A32 A(8,9,22) 120.2 -DE/DX = 0.0 ! ! A33 A(10,9,22) 119.3048 -DE/DX = 0.0 ! ! A34 A(9,10,11) 120.369 -DE/DX = 0.0 ! ! A35 A(9,10,17) 113.8131 -DE/DX = 0.0 ! ! A36 A(11,10,17) 125.8179 -DE/DX = 0.0 ! ! A37 A(10,11,12) 119.2188 -DE/DX = 0.0 ! ! A38 A(10,11,16) 120.782 -DE/DX = 0.0 ! ! A39 A(12,11,16) 119.9984 -DE/DX = 0.0 ! ! A40 A(11,12,13) 120.3947 -DE/DX = 0.0 ! ! A41 A(11,12,15) 119.4169 -DE/DX = 0.0 ! ! A42 A(13,12,15) 120.1866 -DE/DX = 0.0 ! ! A43 A(8,13,12) 120.9779 -DE/DX = 0.0 ! ! A44 A(8,13,14) 118.5002 -DE/DX = 0.0 ! ! A45 A(12,13,14) 120.5215 -DE/DX = 0.0 ! ! A46 A(10,17,18) 118.2054 -DE/DX = -0.0001 ! ! A47 A(17,18,19) 106.0891 -DE/DX = 0.0 ! ! A48 A(17,18,20) 111.0657 -DE/DX = 0.0 ! ! A49 A(17,18,21) 111.0867 -DE/DX = 0.0 ! ! A50 A(19,18,20) 109.4946 -DE/DX = 0.0 ! ! A51 A(19,18,21) 109.4793 -DE/DX = 0.0 ! ! A52 A(20,18,21) 109.5554 -DE/DX = 0.0 ! ! A53 A(9,22,23) 107.6174 -DE/DX = 0.0 ! ! A54 A(6,26,27) 121.8182 -DE/DX = 0.0001 ! ! A55 A(6,26,28) 117.1357 -DE/DX = -0.0002 ! ! A56 A(27,26,28) 121.0456 -DE/DX = 0.0001 ! ! A57 A(26,28,29) 112.3402 -DE/DX = 0.0 ! ! A58 A(26,28,30) 110.5023 -DE/DX = 0.0 ! ! A59 A(26,28,31) 107.6351 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.3685 -DE/DX = 0.0 ! ! A61 A(29,28,31) 110.0883 -DE/DX = 0.0 ! ! A62 A(30,28,31) 108.8716 -DE/DX = 0.0 ! ! A63 A(5,32,33) 120.3432 -DE/DX = 0.0 ! ! A64 A(5,32,35) 119.37 -DE/DX = 0.0 ! ! A65 A(33,32,35) 120.2867 -DE/DX = 0.0 ! ! A66 A(2,33,32) 121.1629 -DE/DX = 0.0 ! ! A67 A(2,33,34) 119.5162 -DE/DX = 0.0 ! ! A68 A(32,33,34) 119.3208 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) -166.17 -DE/DX = 0.0 ! ! D2 D(38,1,2,33) 14.4602 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) -45.514 -DE/DX = 0.0 ! ! D4 D(39,1,2,33) 135.1162 -DE/DX = 0.0 ! ! D5 D(40,1,2,3) 73.8937 -DE/DX = 0.0 ! ! D6 D(40,1,2,33) -105.4761 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.127 -DE/DX = 0.0 ! ! D8 D(1,2,3,37) 1.3198 -DE/DX = 0.0 ! ! D9 D(33,2,3,4) 0.2632 -DE/DX = 0.0 ! ! D10 D(33,2,3,37) -179.29 -DE/DX = 0.0 ! ! D11 D(1,2,33,32) 178.9143 -DE/DX = 0.0 ! ! D12 D(1,2,33,34) -1.0395 -DE/DX = 0.0 ! ! D13 D(3,2,33,32) -0.4729 -DE/DX = 0.0 ! ! D14 D(3,2,33,34) 179.5734 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.4518 -DE/DX = 0.0 ! ! D16 D(2,3,4,36) -179.0965 -DE/DX = 0.0 ! ! D17 D(37,3,4,5) -179.9939 -DE/DX = 0.0 ! ! D18 D(37,3,4,36) 0.4578 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -179.0494 -DE/DX = 0.0 ! ! D20 D(3,4,5,32) -0.9538 -DE/DX = 0.0 ! ! D21 D(36,4,5,6) 0.5039 -DE/DX = 0.0 ! ! D22 D(36,4,5,32) 178.5994 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 96.3599 -DE/DX = 0.0 ! ! D24 D(4,5,6,26) -80.803 -DE/DX = 0.0 ! ! D25 D(32,5,6,7) -81.7136 -DE/DX = 0.0 ! ! D26 D(32,5,6,26) 101.1235 -DE/DX = 0.0 ! ! D27 D(4,5,32,33) 0.7472 -DE/DX = 0.0 ! ! D28 D(4,5,32,35) -179.3422 -DE/DX = 0.0 ! ! D29 D(6,5,32,33) 178.8525 -DE/DX = 0.0 ! ! D30 D(6,5,32,35) -1.2368 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -78.2504 -DE/DX = 0.0 ! ! D32 D(5,6,7,24) 44.195 -DE/DX = 0.0 ! ! D33 D(5,6,7,25) 160.9902 -DE/DX = 0.0 ! ! D34 D(26,6,7,8) 99.0379 -DE/DX = 0.0 ! ! D35 D(26,6,7,24) -138.5166 -DE/DX = 0.0 ! ! D36 D(26,6,7,25) -21.7214 -DE/DX = 0.0 ! ! D37 D(5,6,26,27) 175.562 -DE/DX = 0.0 ! ! D38 D(5,6,26,28) -4.7065 -DE/DX = 0.0 ! ! D39 D(7,6,26,27) -1.5656 -DE/DX = 0.0 ! ! D40 D(7,6,26,28) 178.1659 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 110.0754 -DE/DX = 0.0 ! ! D42 D(6,7,8,13) -70.2238 -DE/DX = 0.0 ! ! D43 D(24,7,8,9) -11.1898 -DE/DX = 0.0 ! ! D44 D(24,7,8,13) 168.5109 -DE/DX = 0.0 ! ! D45 D(25,7,8,9) -131.1355 -DE/DX = 0.0 ! ! D46 D(25,7,8,13) 48.5653 -DE/DX = 0.0 ! ! D47 D(7,8,9,10) -179.9995 -DE/DX = 0.0 ! ! D48 D(7,8,9,22) 0.2667 -DE/DX = 0.0 ! ! D49 D(13,8,9,10) 0.2936 -DE/DX = 0.0 ! ! D50 D(13,8,9,22) -179.4402 -DE/DX = 0.0 ! ! D51 D(7,8,13,12) 179.8085 -DE/DX = 0.0 ! ! D52 D(7,8,13,14) -0.3995 -DE/DX = 0.0 ! ! D53 D(9,8,13,12) -0.484 -DE/DX = 0.0 ! ! D54 D(9,8,13,14) 179.3079 -DE/DX = 0.0 ! ! D55 D(8,9,10,11) 0.0784 -DE/DX = 0.0 ! ! D56 D(8,9,10,17) 179.9723 -DE/DX = 0.0 ! ! D57 D(22,9,10,11) 179.8145 -DE/DX = 0.0 ! ! D58 D(22,9,10,17) -0.2916 -DE/DX = 0.0 ! ! D59 D(8,9,22,23) -179.6035 -DE/DX = 0.0 ! ! D60 D(10,9,22,23) 0.6596 -DE/DX = 0.0 ! ! D61 D(9,10,11,12) -0.2667 -DE/DX = 0.0 ! ! D62 D(9,10,11,16) -179.9354 -DE/DX = 0.0 ! ! D63 D(17,10,11,12) 179.853 -DE/DX = 0.0 ! ! D64 D(17,10,11,16) 0.1843 -DE/DX = 0.0 ! ! D65 D(9,10,17,18) 179.4366 -DE/DX = 0.0 ! ! D66 D(11,10,17,18) -0.6763 -DE/DX = 0.0 ! ! D67 D(10,11,12,13) 0.079 -DE/DX = 0.0 ! ! D68 D(10,11,12,15) -179.4385 -DE/DX = 0.0 ! ! D69 D(16,11,12,13) 179.7504 -DE/DX = 0.0 ! ! D70 D(16,11,12,15) 0.2329 -DE/DX = 0.0 ! ! D71 D(11,12,13,8) 0.3016 -DE/DX = 0.0 ! ! D72 D(11,12,13,14) -179.4862 -DE/DX = 0.0 ! ! D73 D(15,12,13,8) 179.8153 -DE/DX = 0.0 ! ! D74 D(15,12,13,14) 0.0276 -DE/DX = 0.0 ! ! D75 D(10,17,18,19) -179.6963 -DE/DX = 0.0 ! ! D76 D(10,17,18,20) -60.7955 -DE/DX = 0.0 ! ! D77 D(10,17,18,21) 61.41 -DE/DX = 0.0 ! ! D78 D(6,26,28,29) -46.3445 -DE/DX = 0.0 ! ! D79 D(6,26,28,30) 73.5386 -DE/DX = 0.0 ! ! D80 D(6,26,28,31) -167.6962 -DE/DX = 0.0 ! ! D81 D(27,26,28,29) 133.3892 -DE/DX = 0.0 ! ! D82 D(27,26,28,30) -106.7276 -DE/DX = 0.0 ! ! D83 D(27,26,28,31) 12.0375 -DE/DX = 0.0 ! ! D84 D(5,32,33,2) -0.0314 -DE/DX = 0.0 ! ! D85 D(5,32,33,34) 179.9225 -DE/DX = 0.0 ! ! D86 D(35,32,33,2) -179.9412 -DE/DX = 0.0 ! ! D87 D(35,32,33,34) 0.0126 -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 0.219803D+01 0.558683D+01 0.186357D+02 x 0.196130D+01 0.498513D+01 0.166286D+02 y -0.106344D+00 -0.270298D+00 -0.901618D+00 z -0.986572D+00 -0.250762D+01 -0.836451D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.219031D+03 0.324571D+02 0.361134D+02 aniso 0.702467D+02 0.104095D+02 0.115821D+02 xx 0.238286D+03 0.353104D+02 0.392881D+02 yx 0.631895D+01 0.936372D+00 0.104185D+01 yy 0.177641D+03 0.263236D+02 0.292890D+02 zx -0.423387D+01 -0.627394D+00 -0.698070D+00 zy -0.173218D+02 -0.256682D+01 -0.285597D+01 zz 0.241167D+03 0.357373D+02 0.397631D+02 ---------------------------------------------------------------------- Dipole orientation: 6 3.08955258 1.08540499 2.17363913 6 4.70500886 0.92645656 -0.16863991 6 6.66139173 2.65177683 -0.57817873 6 8.15031105 2.53249547 -2.73589225 6 7.70058797 0.68542989 -4.55937696 7 9.24669188 0.52757449 -6.77731557 6 11.35827608 -1.29573989 -6.75812922 6 13.64595623 -0.38968814 -5.29806766 6 14.30839593 -1.50008372 -3.00995062 6 16.43525870 -0.64887681 -1.66329584 6 17.89591450 1.31147563 -2.59872493 6 17.23785233 2.42437108 -4.90122218 6 15.14872426 1.58081551 -6.22984286 1 14.64471449 2.42985161 -8.02281858 1 18.38614672 3.94534803 -5.64678398 1 19.53448334 1.97608491 -1.57450445 8 16.84808330 -1.92520716 0.56183648 6 18.97758979 -1.23547695 2.04499097 1 18.95903268 -2.47893543 3.68195686 1 20.73525902 -1.50708331 0.99244277 1 18.84304558 0.72967703 2.67107072 8 12.89995583 -3.44197766 -2.05217979 1 13.65069897 -3.93780142 -0.46091197 1 10.66517526 -3.06025624 -5.96038874 1 11.86891412 -1.60546840 -8.72694530 6 8.92149858 2.05479233 -8.85436930 8 10.36252771 1.97799143 -10.66079515 6 6.68163058 3.84513338 -8.82574358 1 4.94605679 2.92120149 -8.20922110 1 7.03216240 5.42006208 -7.53840736 1 6.45079932 4.58295088 -10.72972380 6 5.76874615 -1.05497198 -4.16490982 6 4.29246266 -0.92991717 -1.99451050 1 2.79319126 -2.29997063 -1.72073823 1 5.42065618 -2.50569083 -5.56802439 1 9.67890832 3.86471873 -3.01515395 1 7.03517687 4.10513013 0.81878582 1 1.81529166 -0.52834479 2.31860140 1 4.24898925 1.13558119 3.88207156 1 1.93496599 2.79999995 2.16863426 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.219803D+01 0.558683D+01 0.186357D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.219803D+01 0.558683D+01 0.186357D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.219031D+03 0.324571D+02 0.361134D+02 aniso 0.702467D+02 0.104095D+02 0.115821D+02 xx 0.236371D+03 0.350266D+02 0.389723D+02 yx 0.145076D+02 0.214980D+01 0.239198D+01 yy 0.179905D+03 0.266591D+02 0.296623D+02 zx -0.257162D+01 -0.381075D+00 -0.424003D+00 zy -0.165732D+02 -0.245589D+01 -0.273255D+01 zz 0.240818D+03 0.356856D+02 0.397055D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C17H19N1O3\BESSELMAN\16 -Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C17H19O3N\\0,1\C,1.7457102968,-0.5803786958,0.970349 2483\C,1.02730977,-0.4109629825,2.2854067916\C,1.2730764003,-1.2811553 5,3.3506255143\C,0.611036403,-1.1394171319,4.5631121879\C,-0.328062740 2,-0.1239769431,4.736581315\N,-1.0043006034,0.0405843684,5.9893866308\ 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QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 10 hours 23 minutes 6.3 seconds. Elapsed time: 0 days 10 hours 25 minutes 4.0 seconds. File lengths (MBytes): RWF= 1530 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 16 14:13:45 2023.