Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128782/Gau-185329.inp" -scrdir="/scratch/webmo-1704971/128782/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 185330. 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). 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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 8-Apr-2024 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity ------------------------------------------------------------------ 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------------------------------ C14H11O3N endo transition state (B3LYP/6-31G(d)) ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 O 4 B4 3 A3 1 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 1 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 C 21 B22 22 A21 1 D20 0 H 23 B23 21 A22 22 D21 0 O 23 B24 21 A23 22 D22 0 C 25 B25 23 A24 21 D23 0 C 21 B26 22 A25 23 D24 0 H 27 B27 21 A26 22 D25 0 H 26 B28 27 A27 21 D26 0 Variables: B1 1.20891 B2 1.41359 B3 1.4158 B4 1.20831 B5 1.48655 B6 1.07996 B7 1.48762 B8 1.08016 B9 1.42545 B10 1.39452 B11 1.38975 B12 1.39052 B13 1.39096 B14 1.39467 B15 1.08062 B16 1.0834 B17 1.08329 B18 1.08337 B19 1.08002 B20 2.98462 B21 1.07845 B22 1.42082 B23 1.07879 B24 1.37316 B25 1.37133 B26 1.36938 B27 1.07834 B28 1.07877 A1 125.44109 A2 110.40093 A3 125.18707 A4 128.11485 A5 117.95235 A6 127.83594 A7 117.89205 A8 124.97537 A9 120.1283 A10 119.68326 A11 120.5268 A12 119.56103 A13 119.87581 A14 119.90383 A15 119.42586 A16 120.2311 A17 119.32839 A18 119.87666 A19 108.10369 A20 89.34022 A21 125.38592 A22 127.69224 A23 108.08718 A24 103.21837 A25 128.12884 A26 128.11562 A27 127.87611 D1 174.67931 D2 -174.19414 D3 179.97581 D4 28.57841 D5 -179.40165 D6 -29.43589 D7 -3.09954 D8 41.23015 D9 -179.77951 D10 -0.56403 D11 0.14526 D12 -139.03221 D13 -0.9518 D14 179.59793 D15 -179.702 D16 179.69968 D17 -0.6427 D18 -105.67194 D19 33.06381 D20 68.69194 D21 24.29023 D22 169.9778 D23 28.48819 D24 -170.26951 D25 -0.40121 D26 164.18989 Add virtual bond connecting atoms C23 and C8 Dist= 3.96D+00. Add virtual bond connecting atoms C26 and C6 Dist= 3.99D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2089 estimate D2E/DX2 ! ! R2 R(1,3) 1.4136 estimate D2E/DX2 ! ! R3 R(1,8) 1.4876 estimate D2E/DX2 ! ! R4 R(3,4) 1.4158 estimate D2E/DX2 ! ! R5 R(3,10) 1.4255 estimate D2E/DX2 ! ! R6 R(4,5) 1.2083 estimate D2E/DX2 ! ! R7 R(4,6) 1.4866 estimate D2E/DX2 ! ! R8 R(6,7) 1.08 estimate D2E/DX2 ! ! R9 R(6,8) 1.4082 estimate D2E/DX2 ! ! R10 R(6,26) 2.1133 estimate D2E/DX2 ! ! R11 R(8,9) 1.0802 estimate D2E/DX2 ! ! R12 R(8,23) 2.0966 estimate D2E/DX2 ! ! R13 R(10,11) 1.3945 estimate D2E/DX2 ! ! R14 R(10,15) 1.3947 estimate D2E/DX2 ! ! R15 R(11,12) 1.3897 estimate D2E/DX2 ! ! R16 R(11,20) 1.08 estimate D2E/DX2 ! ! R17 R(12,13) 1.3905 estimate D2E/DX2 ! ! R18 R(12,19) 1.0834 estimate D2E/DX2 ! ! R19 R(13,14) 1.391 estimate D2E/DX2 ! ! R20 R(13,18) 1.0833 estimate D2E/DX2 ! ! R21 R(14,15) 1.389 estimate D2E/DX2 ! ! R22 R(14,17) 1.0834 estimate D2E/DX2 ! ! R23 R(15,16) 1.0806 estimate D2E/DX2 ! ! R24 R(21,22) 1.0784 estimate D2E/DX2 ! ! R25 R(21,23) 1.4208 estimate D2E/DX2 ! ! R26 R(21,27) 1.3694 estimate D2E/DX2 ! ! R27 R(23,24) 1.0788 estimate D2E/DX2 ! ! R28 R(23,25) 1.3732 estimate D2E/DX2 ! ! R29 R(25,26) 1.3713 estimate D2E/DX2 ! ! R30 R(26,27) 1.4201 estimate D2E/DX2 ! ! R31 R(26,29) 1.0788 estimate D2E/DX2 ! ! R32 R(27,28) 1.0783 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.4411 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.8359 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.7209 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.4009 estimate D2E/DX2 ! ! A5 A(1,3,10) 124.9754 estimate D2E/DX2 ! ! A6 A(4,3,10) 124.5835 estimate D2E/DX2 ! ! A7 A(3,4,5) 125.1871 estimate D2E/DX2 ! ! A8 A(3,4,6) 106.6981 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.1148 estimate D2E/DX2 ! ! A10 A(4,6,7) 117.9523 estimate D2E/DX2 ! ! A11 A(4,6,8) 107.9285 estimate D2E/DX2 ! ! A12 A(4,6,26) 107.7132 estimate D2E/DX2 ! ! A13 A(7,6,8) 124.6111 estimate D2E/DX2 ! ! A14 A(7,6,26) 94.36 estimate D2E/DX2 ! ! A15 A(8,6,26) 99.8622 estimate D2E/DX2 ! ! A16 A(1,8,6) 107.9121 estimate D2E/DX2 ! ! A17 A(1,8,9) 117.892 estimate D2E/DX2 ! ! A18 A(1,8,23) 107.3694 estimate D2E/DX2 ! ! A19 A(6,8,9) 124.4843 estimate D2E/DX2 ! ! A20 A(6,8,23) 100.4653 estimate D2E/DX2 ! ! A21 A(9,8,23) 94.4115 estimate D2E/DX2 ! ! A22 A(3,10,11) 120.1283 estimate D2E/DX2 ! ! A23 A(3,10,15) 119.8758 estimate D2E/DX2 ! ! A24 A(11,10,15) 119.9954 estimate D2E/DX2 ! ! A25 A(10,11,12) 119.6833 estimate D2E/DX2 ! ! A26 A(10,11,20) 119.8767 estimate D2E/DX2 ! ! A27 A(12,11,20) 120.4344 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.5268 estimate D2E/DX2 ! ! A29 A(11,12,19) 119.3284 estimate D2E/DX2 ! ! A30 A(13,12,19) 120.1443 estimate D2E/DX2 ! ! A31 A(12,13,14) 119.561 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.2311 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.2077 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.4043 estimate D2E/DX2 ! ! A35 A(13,14,17) 120.1698 estimate D2E/DX2 ! ! A36 A(15,14,17) 119.4259 estimate D2E/DX2 ! ! A37 A(10,15,14) 119.8259 estimate D2E/DX2 ! ! A38 A(10,15,16) 119.9038 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.2588 estimate D2E/DX2 ! ! A40 A(22,21,23) 125.3859 estimate D2E/DX2 ! ! A41 A(22,21,27) 128.1288 estimate D2E/DX2 ! ! A42 A(23,21,27) 105.9347 estimate D2E/DX2 ! ! A43 A(8,23,21) 101.0945 estimate D2E/DX2 ! ! A44 A(8,23,24) 105.8348 estimate D2E/DX2 ! ! A45 A(8,23,25) 90.4166 estimate D2E/DX2 ! ! A46 A(21,23,24) 127.6922 estimate D2E/DX2 ! ! A47 A(21,23,25) 108.0872 estimate D2E/DX2 ! ! A48 A(24,23,25) 115.5615 estimate D2E/DX2 ! ! A49 A(23,25,26) 103.2184 estimate D2E/DX2 ! ! A50 A(6,26,25) 90.0925 estimate D2E/DX2 ! ! A51 A(6,26,27) 100.8367 estimate D2E/DX2 ! ! A52 A(6,26,29) 105.8084 estimate D2E/DX2 ! ! A53 A(25,26,27) 108.1395 estimate D2E/DX2 ! ! A54 A(25,26,29) 115.6463 estimate D2E/DX2 ! ! A55 A(27,26,29) 127.8761 estimate D2E/DX2 ! ! A56 A(21,27,26) 106.0093 estimate D2E/DX2 ! ! A57 A(21,27,28) 128.1156 estimate D2E/DX2 ! ! A58 A(26,27,28) 125.3842 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 174.6793 estimate D2E/DX2 ! ! D2 D(2,1,3,10) -3.0995 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -5.8141 estimate D2E/DX2 ! ! D4 D(8,1,3,10) 176.407 estimate D2E/DX2 ! ! D5 D(2,1,8,6) -177.0341 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -29.4359 estimate D2E/DX2 ! ! D7 D(2,1,8,23) 75.4413 estimate D2E/DX2 ! ! D8 D(3,1,8,6) 3.4749 estimate D2E/DX2 ! ! D9 D(3,1,8,9) 151.0731 estimate D2E/DX2 ! ! D10 D(3,1,8,23) -104.0497 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -174.1941 estimate D2E/DX2 ! ! D12 D(1,3,4,6) 5.8257 estimate D2E/DX2 ! ! D13 D(10,3,4,5) 3.5952 estimate D2E/DX2 ! ! D14 D(10,3,4,6) -176.3849 estimate D2E/DX2 ! ! D15 D(1,3,10,11) 41.2301 estimate D2E/DX2 ! ! D16 D(1,3,10,15) -139.0322 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -136.241 estimate D2E/DX2 ! ! D18 D(4,3,10,15) 43.4966 estimate D2E/DX2 ! ! D19 D(3,4,6,7) -151.4422 estimate D2E/DX2 ! ! D20 D(3,4,6,8) -3.499 estimate D2E/DX2 ! ! D21 D(3,4,6,26) 103.4977 estimate D2E/DX2 ! ! D22 D(5,4,6,7) 28.5784 estimate D2E/DX2 ! ! D23 D(5,4,6,8) 176.5216 estimate D2E/DX2 ! ! D24 D(5,4,6,26) -76.4816 estimate D2E/DX2 ! ! D25 D(4,6,8,1) 0.0183 estimate D2E/DX2 ! ! D26 D(4,6,8,9) -144.9125 estimate D2E/DX2 ! ! D27 D(4,6,8,23) 112.2745 estimate D2E/DX2 ! ! D28 D(7,6,8,1) 145.2922 estimate D2E/DX2 ! ! D29 D(7,6,8,9) 0.3614 estimate D2E/DX2 ! ! D30 D(7,6,8,23) -102.4516 estimate D2E/DX2 ! ! D31 D(26,6,8,1) -112.3665 estimate D2E/DX2 ! ! D32 D(26,6,8,9) 102.7027 estimate D2E/DX2 ! ! D33 D(26,6,8,23) -0.1102 estimate D2E/DX2 ! ! D34 D(4,6,26,25) -149.6133 estimate D2E/DX2 ! ! D35 D(4,6,26,27) -41.1139 estimate D2E/DX2 ! ! D36 D(4,6,26,29) 93.6247 estimate D2E/DX2 ! ! D37 D(7,6,26,25) 89.1989 estimate D2E/DX2 ! ! D38 D(7,6,26,27) -162.3017 estimate D2E/DX2 ! ! D39 D(7,6,26,29) -27.5631 estimate D2E/DX2 ! ! D40 D(8,6,26,25) -37.0612 estimate D2E/DX2 ! ! D41 D(8,6,26,27) 71.4382 estimate D2E/DX2 ! ! D42 D(8,6,26,29) -153.8232 estimate D2E/DX2 ! ! D43 D(1,8,23,21) 41.3763 estimate D2E/DX2 ! ! D44 D(1,8,23,24) -93.3128 estimate D2E/DX2 ! ! D45 D(1,8,23,25) 149.9068 estimate D2E/DX2 ! ! D46 D(6,8,23,21) -71.2973 estimate D2E/DX2 ! ! D47 D(6,8,23,24) 154.0137 estimate D2E/DX2 ! ! D48 D(6,8,23,25) 37.2332 estimate D2E/DX2 ! ! D49 D(9,8,23,21) 162.4236 estimate D2E/DX2 ! ! D50 D(9,8,23,24) 27.7346 estimate D2E/DX2 ! ! D51 D(9,8,23,25) -89.0459 estimate D2E/DX2 ! ! D52 D(3,10,11,12) -179.7795 estimate D2E/DX2 ! ! D53 D(3,10,11,20) -0.6427 estimate D2E/DX2 ! ! D54 D(15,10,11,12) 0.4832 estimate D2E/DX2 ! ! D55 D(15,10,11,20) 179.62 estimate D2E/DX2 ! ! D56 D(3,10,15,14) -179.7246 estimate D2E/DX2 ! ! D57 D(3,10,15,16) -0.9518 estimate D2E/DX2 ! ! D58 D(11,10,15,14) 0.0134 estimate D2E/DX2 ! ! D59 D(11,10,15,16) 178.7862 estimate D2E/DX2 ! ! D60 D(10,11,12,13) -0.564 estimate D2E/DX2 ! ! D61 D(10,11,12,19) 179.6997 estimate D2E/DX2 ! ! D62 D(20,11,12,13) -179.696 estimate D2E/DX2 ! ! D63 D(20,11,12,19) 0.5678 estimate D2E/DX2 ! ! D64 D(11,12,13,14) 0.1453 estimate D2E/DX2 ! ! D65 D(11,12,13,18) -179.702 estimate D2E/DX2 ! ! D66 D(19,12,13,14) 179.8794 estimate D2E/DX2 ! ! D67 D(19,12,13,18) 0.0321 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 0.3576 estimate D2E/DX2 ! ! D69 D(12,13,14,17) -179.6767 estimate D2E/DX2 ! ! D70 D(18,13,14,15) -179.7951 estimate D2E/DX2 ! ! D71 D(18,13,14,17) 0.1706 estimate D2E/DX2 ! ! D72 D(13,14,15,10) -0.4361 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -179.2045 estimate D2E/DX2 ! ! D74 D(17,14,15,10) 179.5979 estimate D2E/DX2 ! ! D75 D(17,14,15,16) 0.8295 estimate D2E/DX2 ! ! D76 D(22,21,23,8) -95.9026 estimate D2E/DX2 ! ! D77 D(22,21,23,24) 24.2902 estimate D2E/DX2 ! ! D78 D(22,21,23,25) 169.9778 estimate D2E/DX2 ! ! D79 D(27,21,23,8) 76.15 estimate D2E/DX2 ! ! D80 D(27,21,23,24) -163.6571 estimate D2E/DX2 ! ! D81 D(27,21,23,25) -17.9696 estimate D2E/DX2 ! ! D82 D(22,21,27,26) 171.8177 estimate D2E/DX2 ! ! D83 D(22,21,27,28) -0.4012 estimate D2E/DX2 ! ! D84 D(23,21,27,26) 0.0565 estimate D2E/DX2 ! ! D85 D(23,21,27,28) -172.1625 estimate D2E/DX2 ! ! D86 D(8,23,25,26) -73.3303 estimate D2E/DX2 ! ! D87 D(21,23,25,26) 28.4882 estimate D2E/DX2 ! ! D88 D(24,23,25,26) 178.8541 estimate D2E/DX2 ! ! D89 D(23,25,26,6) 72.9826 estimate D2E/DX2 ! ! D90 D(23,25,26,27) -28.4591 estimate D2E/DX2 ! ! D91 D(23,25,26,29) -179.3814 estimate D2E/DX2 ! ! D92 D(6,26,27,21) -75.7914 estimate D2E/DX2 ! ! D93 D(6,26,27,28) 96.7014 estimate D2E/DX2 ! ! D94 D(25,26,27,21) 17.9035 estimate D2E/DX2 ! ! D95 D(25,26,27,28) -169.6038 estimate D2E/DX2 ! ! D96 D(29,26,27,21) 164.1899 estimate D2E/DX2 ! ! D97 D(29,26,27,28) -23.3174 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= 174 maximum allowed number of steps= 174. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.208914 3 7 0 1.151667 0.000000 -0.819691 4 6 0 0.787587 -0.123053 -2.182336 5 8 0 1.561854 -0.251278 -3.101082 6 6 0 -0.696778 -0.062060 -2.235034 7 1 0 -1.196493 -0.580861 -3.039674 8 6 0 -1.174812 0.012269 -0.912508 9 1 0 -2.088740 -0.447386 -0.565822 10 6 0 2.493669 0.063155 -0.343299 11 6 0 2.873100 -0.671495 0.779649 12 6 0 4.182806 -0.599490 1.238868 13 6 0 5.119638 0.189678 0.580759 14 6 0 4.738196 0.913648 -0.544021 15 6 0 3.429367 0.857352 -1.005743 16 1 0 3.138657 1.410626 -1.887285 17 1 0 5.461321 1.527558 -1.067433 18 1 0 6.140452 0.238516 0.940038 19 1 0 4.470106 -1.168805 2.114669 20 1 0 2.145461 -1.281078 1.294816 21 6 0 -0.766320 2.731404 -0.927433 22 1 0 -0.272530 3.149354 -0.064565 23 6 0 -1.957389 1.957266 -0.899187 24 1 0 -2.727727 1.959451 -0.143959 25 8 0 -2.394914 1.800838 -2.191348 26 6 0 -1.237215 1.861333 -2.923898 27 6 0 -0.307988 2.669204 -2.216333 28 1 0 0.629009 3.031975 -2.607812 29 1 0 -1.355254 1.768465 -3.992164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208914 0.000000 3 N 1.413587 2.332718 0.000000 4 C 2.323366 3.483679 1.415804 0.000000 5 O 3.481269 4.591143 2.331553 1.208315 0.000000 6 C 2.341950 3.514275 2.328905 1.486552 2.426368 7 H 3.317923 4.451909 3.283227 2.209341 2.778646 8 C 1.487617 2.425029 2.328362 2.341321 3.514065 9 H 2.209784 2.777171 3.280982 3.315354 4.448914 10 C 2.517981 2.937982 1.425450 2.515442 2.927886 11 C 3.051797 2.981590 2.443793 3.663811 4.117769 12 C 4.403413 4.225654 3.712796 4.843464 5.081909 13 C 5.155963 5.161516 4.212129 5.147733 5.138893 14 C 4.856050 5.134008 3.711326 4.400698 4.240844 15 C 3.675205 4.171369 2.440817 3.053616 3.017799 16 H 3.924650 4.628983 2.660405 2.822545 2.592593 17 H 5.770518 6.110746 4.579075 5.080484 4.744031 18 H 6.216567 6.150962 5.295423 6.207505 6.126508 19 H 5.081316 4.708327 4.581332 5.754893 6.041841 20 H 2.814376 2.500308 2.664569 3.908380 4.552472 21 C 2.984618 3.551309 3.339289 3.483868 4.363661 22 H 3.161783 3.407998 3.537934 4.039486 4.914234 23 C 2.910464 3.479418 3.674703 3.675472 4.702242 24 H 3.361646 3.620802 4.398381 4.566097 5.659718 25 O 3.712228 4.532153 4.207457 3.718837 4.549155 26 C 3.680278 4.698447 3.687684 2.930448 3.511312 27 C 3.483050 4.353370 3.347514 2.999690 3.578869 28 H 4.048359 4.914868 3.558570 3.187535 3.448662 29 H 4.571822 5.658215 4.413243 3.383059 3.658266 6 7 8 9 10 6 C 0.000000 7 H 1.079960 0.000000 8 C 1.408232 2.208417 0.000000 9 H 2.207329 2.633223 1.080157 0.000000 10 C 3.711240 4.615462 3.712727 4.616129 0.000000 11 C 4.712086 5.581848 4.440329 5.145909 1.394522 12 C 6.013915 6.873363 5.805750 6.527812 2.407391 13 C 6.467052 7.320845 6.471585 7.326746 2.786683 14 C 5.774988 6.609264 5.992657 6.961318 2.408636 15 C 4.402449 5.253942 4.682021 5.687300 1.394672 16 H 4.123142 4.907907 4.638061 5.702996 2.148390 17 H 6.466248 7.256835 6.808698 7.820195 3.387595 18 H 7.544478 8.386909 7.549582 8.393907 3.869977 19 H 6.844084 7.682660 6.513358 7.122074 3.386094 20 H 4.692992 5.517858 4.191568 4.699519 2.147471 21 C 3.085142 3.951924 2.749688 3.461830 4.253034 22 H 3.899244 4.859988 3.372599 4.060347 4.153814 23 C 2.729708 3.406279 2.096573 2.431201 4.869147 24 H 3.547373 4.145241 2.606478 2.525696 5.558656 25 O 2.521104 2.797921 2.514569 2.791163 5.507547 26 C 2.113303 2.445276 2.732878 3.408197 4.879799 27 C 2.758861 3.468466 3.083934 3.950747 4.260168 28 H 3.386699 4.070816 3.904670 4.864344 4.173592 29 H 2.621435 2.540034 3.549798 4.145819 5.571042 11 12 13 14 15 11 C 0.000000 12 C 1.389747 0.000000 13 C 2.414147 1.390521 0.000000 14 C 2.782691 2.403485 1.390957 0.000000 15 C 2.415457 2.779988 2.412424 1.389025 0.000000 16 H 3.393860 3.860523 3.392084 2.147060 1.080620 17 H 3.866062 3.387913 2.150164 1.083399 2.140518 18 H 3.395502 2.150333 1.083295 2.150478 3.393965 19 H 2.140099 1.083369 2.149476 3.387790 3.863343 20 H 1.080022 2.149062 3.393925 3.862696 3.393209 21 C 5.266805 6.346776 6.586313 5.809556 4.595867 22 H 5.020614 5.966807 6.184787 5.507779 4.454563 23 C 5.750000 6.986435 7.443045 6.785731 5.498937 24 H 6.256532 7.497723 8.077032 7.549422 6.314040 25 O 6.533853 7.797074 8.170000 7.374419 6.018146 26 C 6.084914 7.263670 7.448935 6.501344 5.144346 27 C 5.500500 6.541407 6.590212 5.598444 4.326218 28 H 5.497866 6.372908 6.197692 5.062802 3.890709 29 H 6.826609 7.977532 8.082600 7.053406 5.713269 16 17 18 19 20 16 H 0.000000 17 H 2.465887 0.000000 18 H 4.286999 2.480481 0.000000 19 H 4.943870 4.287033 2.479993 0.000000 20 H 4.284562 4.946067 4.288937 2.467537 0.000000 21 C 4.232566 6.344475 7.576637 7.203206 5.432943 22 H 4.240481 6.042600 7.113967 6.774079 5.227171 23 C 5.219659 7.433049 8.480087 7.756825 5.668677 24 H 6.144498 8.252263 9.098421 8.166773 6.026530 25 O 5.555640 7.940926 9.224906 8.630705 6.501273 26 C 4.519510 6.959042 8.484899 8.194047 6.254183 27 C 3.683973 5.992349 7.579795 7.504537 5.826861 28 H 3.073478 5.290300 7.125072 7.396107 6.011036 29 H 4.975320 7.421441 9.102361 8.936206 7.036113 21 22 23 24 25 21 C 0.000000 22 H 1.078449 0.000000 23 C 1.420821 2.226301 0.000000 24 H 2.248747 2.729500 1.078793 0.000000 25 O 2.261803 3.293360 1.373164 2.080318 0.000000 26 C 2.228147 3.281068 2.151118 3.155838 1.371334 27 C 1.369380 2.204974 2.227612 3.263989 2.260519 28 H 2.204758 2.700862 3.280831 4.299832 3.291391 29 H 3.265987 4.301766 3.156695 4.090091 2.079635 26 27 28 29 26 C 0.000000 27 C 1.420130 0.000000 28 H 2.225558 1.078342 0.000000 29 H 1.078772 2.249817 2.729504 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383175 1.386434 -0.347531 2 8 0 -0.038739 2.425601 0.103683 3 7 0 -0.371837 0.205294 -0.529449 4 6 0 0.402456 -0.778474 -1.190638 5 8 0 -0.008496 -1.850153 -1.568324 6 6 0 1.777753 -0.227848 -1.313955 7 1 0 2.382158 -0.557185 -2.146148 8 6 0 1.766682 1.084497 -0.803324 9 1 0 2.358323 1.898488 -1.195904 10 6 0 -1.735645 0.040556 -0.148926 11 6 0 -2.652021 1.069085 -0.365891 12 6 0 -3.978454 0.900296 0.012899 13 6 0 -4.400719 -0.289661 0.595344 14 6 0 -3.484524 -1.315731 0.801567 15 6 0 -2.154130 -1.154166 0.436412 16 1 0 -1.447009 -1.957517 0.585902 17 1 0 -3.803902 -2.248929 1.249778 18 1 0 -5.436842 -0.417871 0.884375 19 1 0 -4.684451 1.704933 -0.153883 20 1 0 -2.324616 1.995767 -0.813678 21 6 0 2.074275 0.087395 1.740680 22 1 0 1.429992 0.499473 2.501038 23 6 0 2.949902 0.836624 0.909617 24 1 0 3.383237 1.803909 1.110553 25 8 0 3.757745 -0.046159 0.236072 26 6 0 2.981811 -1.173028 0.143072 27 6 0 2.094416 -1.191530 1.251655 28 1 0 1.473623 -2.024522 1.540725 29 1 0 3.438404 -2.014609 -0.353933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9685889 0.3023491 0.2792889 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1293.9463761255 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.468595652 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0089 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21910 -19.13437 -19.13365 -14.38216 -10.30101 Alpha occ. eigenvalues -- -10.30038 -10.27870 -10.27829 -10.23035 -10.21458 Alpha occ. eigenvalues -- -10.21377 -10.21058 -10.20974 -10.18864 -10.18792 Alpha occ. eigenvalues -- -10.18737 -10.18645 -10.18623 -1.12616 -1.06283 Alpha occ. eigenvalues -- -1.04409 -0.95501 -0.85898 -0.83145 -0.80800 Alpha occ. eigenvalues -- -0.76627 -0.74645 -0.73548 -0.66967 -0.63224 Alpha occ. eigenvalues -- -0.61795 -0.61009 -0.60089 -0.58245 -0.56469 Alpha occ. eigenvalues -- -0.56035 -0.50700 -0.49843 -0.48255 -0.46665 Alpha occ. eigenvalues -- -0.46540 -0.45723 -0.44664 -0.43406 -0.43063 Alpha occ. eigenvalues -- -0.42460 -0.42268 -0.42244 -0.41422 -0.41066 Alpha occ. eigenvalues -- -0.38967 -0.38920 -0.36659 -0.36087 -0.34803 Alpha occ. eigenvalues -- -0.30597 -0.29476 -0.27967 -0.27828 -0.26135 Alpha occ. eigenvalues -- -0.25313 -0.24776 -0.23043 Alpha virt. eigenvalues -- -0.05338 -0.02202 0.00222 0.00434 0.00701 Alpha virt. eigenvalues -- 0.07708 0.08707 0.09372 0.11826 0.12143 Alpha virt. eigenvalues -- 0.13117 0.13425 0.13990 0.15382 0.16134 Alpha virt. eigenvalues -- 0.17045 0.17574 0.18343 0.19190 0.19359 Alpha virt. eigenvalues -- 0.20359 0.20816 0.23376 0.23941 0.25922 Alpha virt. eigenvalues -- 0.26554 0.30630 0.31072 0.31362 0.33497 Alpha virt. eigenvalues -- 0.34161 0.36054 0.36554 0.38947 0.41079 Alpha virt. eigenvalues -- 0.44022 0.44707 0.47375 0.49415 0.50315 Alpha virt. eigenvalues -- 0.51848 0.52812 0.53079 0.54246 0.54884 Alpha virt. eigenvalues -- 0.55695 0.56351 0.56794 0.57336 0.58232 Alpha virt. eigenvalues -- 0.59613 0.59692 0.60758 0.60958 0.61414 Alpha virt. eigenvalues -- 0.61999 0.62131 0.62553 0.64695 0.65816 Alpha virt. eigenvalues -- 0.66850 0.67714 0.68559 0.70233 0.70777 Alpha virt. eigenvalues -- 0.72146 0.74136 0.76582 0.76769 0.77543 Alpha virt. eigenvalues -- 0.79978 0.80525 0.81361 0.82979 0.83133 Alpha virt. eigenvalues -- 0.84536 0.84734 0.85310 0.86506 0.87748 Alpha virt. eigenvalues -- 0.88489 0.89270 0.90240 0.91687 0.91934 Alpha virt. eigenvalues -- 0.93004 0.93897 0.96028 0.96539 0.97160 Alpha virt. eigenvalues -- 0.99323 1.01109 1.03067 1.04023 1.05411 Alpha virt. eigenvalues -- 1.06775 1.08509 1.08746 1.10558 1.11471 Alpha virt. eigenvalues -- 1.12315 1.15326 1.15672 1.17768 1.18659 Alpha virt. eigenvalues -- 1.20067 1.22634 1.26314 1.27313 1.28488 Alpha virt. eigenvalues -- 1.30405 1.36281 1.37695 1.40443 1.40500 Alpha virt. eigenvalues -- 1.41607 1.42498 1.43825 1.45618 1.47060 Alpha virt. eigenvalues -- 1.48348 1.48678 1.49494 1.51260 1.51562 Alpha virt. eigenvalues -- 1.53032 1.55355 1.57514 1.59445 1.62892 Alpha virt. eigenvalues -- 1.66183 1.67517 1.68853 1.73713 1.75299 Alpha virt. eigenvalues -- 1.76175 1.79442 1.80078 1.81219 1.82261 Alpha virt. eigenvalues -- 1.82660 1.86974 1.88005 1.89021 1.90682 Alpha virt. eigenvalues -- 1.91458 1.92712 1.94608 1.95539 1.97774 Alpha virt. eigenvalues -- 1.98143 1.99073 2.01342 2.02706 2.03664 Alpha virt. eigenvalues -- 2.07115 2.07932 2.08479 2.09280 2.12586 Alpha virt. eigenvalues -- 2.15864 2.16421 2.17449 2.17936 2.18423 Alpha virt. eigenvalues -- 2.19402 2.23596 2.25221 2.26048 2.26470 Alpha virt. eigenvalues -- 2.28906 2.31427 2.31709 2.33024 2.35655 Alpha virt. eigenvalues -- 2.37868 2.41280 2.42521 2.42786 2.45109 Alpha virt. eigenvalues -- 2.45721 2.48383 2.56220 2.57429 2.58706 Alpha virt. eigenvalues -- 2.61254 2.62373 2.63483 2.65127 2.67796 Alpha virt. eigenvalues -- 2.68961 2.70762 2.72296 2.74431 2.74617 Alpha virt. eigenvalues -- 2.75485 2.78146 2.79163 2.80232 2.82939 Alpha virt. eigenvalues -- 2.85499 2.91135 2.94470 2.95638 3.00014 Alpha virt. eigenvalues -- 3.00671 3.06267 3.08922 3.18294 3.32412 Alpha virt. eigenvalues -- 3.44833 4.00567 4.06686 4.07243 4.09773 Alpha virt. eigenvalues -- 4.12213 4.16211 4.19281 4.20448 4.33316 Alpha virt. eigenvalues -- 4.36564 4.38802 4.44206 4.50500 4.57117 Alpha virt. eigenvalues -- 4.62979 4.65863 4.77939 4.99827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.337713 0.588699 0.222347 -0.034091 0.000025 -0.029175 2 O 0.588699 8.049855 -0.086261 0.000011 -0.000023 0.004182 3 N 0.222347 -0.086261 7.510213 0.217156 -0.087244 -0.114449 4 C -0.034091 0.000011 0.217156 4.343372 0.593807 0.341979 5 O 0.000025 -0.000023 -0.087244 0.593807 8.044111 -0.073487 6 C -0.029175 0.004182 -0.114449 0.341979 -0.073487 5.422203 7 H 0.002938 -0.000045 0.003747 -0.027756 0.000756 0.358596 8 C 0.351014 -0.071643 -0.114410 -0.025045 0.004350 0.347810 9 H -0.028050 0.000799 0.003877 0.002548 -0.000047 -0.027730 10 C -0.018550 0.001334 0.180957 -0.015482 0.002891 0.006067 11 C -0.001392 -0.001362 -0.055629 0.002448 -0.000082 -0.000565 12 C 0.000068 0.000067 0.005174 -0.000053 -0.000009 0.000002 13 C 0.000014 0.000004 0.000330 0.000014 0.000006 0.000000 14 C -0.000063 -0.000008 0.005142 0.000021 -0.000039 -0.000005 15 C 0.003139 0.000019 -0.055950 -0.001167 -0.000051 0.000569 16 H -0.000049 0.000002 -0.011154 0.003999 0.006214 -0.000196 17 H 0.000001 -0.000000 -0.000123 -0.000007 -0.000004 -0.000000 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 19 H -0.000006 -0.000004 -0.000124 0.000000 -0.000000 -0.000000 20 H 0.004023 0.008832 -0.011195 -0.000069 0.000004 -0.000025 21 C -0.003471 -0.001347 0.003580 -0.000461 0.000100 -0.035511 22 H 0.001325 0.000346 -0.000243 -0.000147 0.000002 0.000055 23 C -0.012843 -0.000540 -0.002547 0.000432 0.000020 -0.025074 24 H -0.000048 0.000402 -0.000019 -0.000049 0.000000 0.001509 25 O 0.001108 0.000014 0.000084 0.001289 0.000013 -0.047204 26 C -0.000141 0.000017 -0.002118 -0.012329 -0.000595 0.143256 27 C -0.001051 0.000072 0.003555 -0.003460 -0.001161 -0.010063 28 H -0.000188 0.000001 -0.000133 0.001140 0.000154 0.000498 29 H -0.000051 0.000000 -0.000019 0.000136 0.000382 -0.016346 7 8 9 10 11 12 1 C 0.002938 0.351014 -0.028050 -0.018550 -0.001392 0.000068 2 O -0.000045 -0.071643 0.000799 0.001334 -0.001362 0.000067 3 N 0.003747 -0.114410 0.003877 0.180957 -0.055629 0.005174 4 C -0.027756 -0.025045 0.002548 -0.015482 0.002448 -0.000053 5 O 0.000756 0.004350 -0.000047 0.002891 -0.000082 -0.000009 6 C 0.358596 0.347810 -0.027730 0.006067 -0.000565 0.000002 7 H 0.528629 -0.027975 -0.003423 -0.000073 0.000005 -0.000000 8 C -0.027975 5.407376 0.358775 0.005826 0.000709 -0.000004 9 H -0.003423 0.358775 0.529438 -0.000043 -0.000006 -0.000000 10 C -0.000073 0.005826 -0.000043 4.575911 0.540816 -0.008005 11 C 0.000005 0.000709 -0.000006 0.540816 4.949033 0.522521 12 C -0.000000 -0.000004 -0.000000 -0.008005 0.522521 4.869236 13 C -0.000000 0.000000 0.000000 -0.039469 -0.036372 0.547827 14 C 0.000000 0.000002 -0.000000 -0.008228 -0.044375 -0.023497 15 C -0.000001 -0.000528 0.000002 0.537038 -0.065978 -0.044798 16 H 0.000002 0.000008 0.000000 -0.036753 0.006222 0.000226 17 H -0.000000 -0.000000 0.000000 0.003807 0.000793 0.004767 18 H -0.000000 0.000000 -0.000000 0.000602 0.004917 -0.043630 19 H 0.000000 -0.000000 0.000000 0.003739 -0.039227 0.358344 20 H 0.000001 0.000084 -0.000000 -0.034692 0.351479 -0.041831 21 C 0.000877 -0.011939 0.000563 0.000072 -0.000004 -0.000001 22 H 0.000006 0.000571 -0.000059 0.000162 0.000003 -0.000000 23 C 0.000858 0.144698 -0.011702 -0.000024 -0.000001 0.000000 24 H -0.000056 -0.016429 -0.001937 0.000001 -0.000000 -0.000000 25 O -0.000655 -0.047509 -0.000651 0.000002 -0.000000 -0.000000 26 C -0.010690 -0.025395 0.000815 0.000059 0.000000 -0.000000 27 C 0.000460 -0.033003 0.000910 0.000119 -0.000002 -0.000000 28 H -0.000057 0.000160 0.000006 0.000004 0.000001 -0.000000 29 H -0.001831 0.001456 -0.000056 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000014 -0.000063 0.003139 -0.000049 0.000001 0.000000 2 O 0.000004 -0.000008 0.000019 0.000002 -0.000000 0.000000 3 N 0.000330 0.005142 -0.055950 -0.011154 -0.000123 0.000004 4 C 0.000014 0.000021 -0.001167 0.003999 -0.000007 0.000000 5 O 0.000006 -0.000039 -0.000051 0.006214 -0.000004 0.000000 6 C 0.000000 -0.000005 0.000569 -0.000196 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000001 0.000002 -0.000000 -0.000000 8 C 0.000000 0.000002 -0.000528 0.000008 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000 10 C -0.039469 -0.008228 0.537038 -0.036753 0.003807 0.000602 11 C -0.036372 -0.044375 -0.065978 0.006222 0.000793 0.004917 12 C 0.547827 -0.023497 -0.044798 0.000226 0.004767 -0.043630 13 C 4.852445 0.548453 -0.036964 0.004892 -0.043125 0.360230 14 C 0.548453 4.862713 0.528093 -0.042020 0.357836 -0.043863 15 C -0.036964 0.528093 4.951560 0.349183 -0.039645 0.004991 16 H 0.004892 -0.042020 0.349183 0.581278 -0.005902 -0.000168 17 H -0.043125 0.357836 -0.039645 -0.005902 0.596101 -0.005751 18 H 0.360230 -0.043863 0.004991 -0.000168 -0.005751 0.599401 19 H -0.043524 0.004780 0.000817 0.000015 -0.000200 -0.005752 20 H 0.004766 0.000231 0.006055 -0.000156 0.000014 -0.000161 21 C 0.000000 0.000002 -0.000025 0.000113 -0.000000 0.000000 22 H -0.000000 -0.000001 0.000033 0.000004 0.000000 -0.000000 23 C -0.000000 -0.000000 0.000017 0.000002 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 C -0.000000 -0.000000 -0.000005 -0.000023 0.000000 0.000000 27 C 0.000000 0.000004 -0.000202 0.000374 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000126 0.000924 -0.000001 -0.000000 29 H 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000006 0.004023 -0.003471 0.001325 -0.012843 -0.000048 2 O -0.000004 0.008832 -0.001347 0.000346 -0.000540 0.000402 3 N -0.000124 -0.011195 0.003580 -0.000243 -0.002547 -0.000019 4 C 0.000000 -0.000069 -0.000461 -0.000147 0.000432 -0.000049 5 O -0.000000 0.000004 0.000100 0.000002 0.000020 0.000000 6 C -0.000000 -0.000025 -0.035511 0.000055 -0.025074 0.001509 7 H 0.000000 0.000001 0.000877 0.000006 0.000858 -0.000056 8 C -0.000000 0.000084 -0.011939 0.000571 0.144698 -0.016429 9 H 0.000000 -0.000000 0.000563 -0.000059 -0.011702 -0.001937 10 C 0.003739 -0.034692 0.000072 0.000162 -0.000024 0.000001 11 C -0.039227 0.351479 -0.000004 0.000003 -0.000001 -0.000000 12 C 0.358344 -0.041831 -0.000001 -0.000000 0.000000 -0.000000 13 C -0.043524 0.004766 0.000000 -0.000000 -0.000000 0.000000 14 C 0.004780 0.000231 0.000002 -0.000001 -0.000000 0.000000 15 C 0.000817 0.006055 -0.000025 0.000033 0.000017 0.000000 16 H 0.000015 -0.000156 0.000113 0.000004 0.000002 0.000000 17 H -0.000200 0.000014 -0.000000 0.000000 0.000000 -0.000000 18 H -0.005752 -0.000161 0.000000 -0.000000 0.000000 0.000000 19 H 0.593564 -0.005710 -0.000000 -0.000000 -0.000000 -0.000000 20 H -0.005710 0.561434 0.000002 0.000000 0.000001 -0.000000 21 C -0.000000 0.000002 4.944578 0.369035 0.461262 -0.045256 22 H -0.000000 0.000000 0.369035 0.529438 -0.040760 -0.000895 23 C -0.000000 0.000001 0.461262 -0.040760 4.896576 0.379878 24 H -0.000000 -0.000000 -0.045256 -0.000895 0.379878 0.533299 25 O 0.000000 -0.000000 -0.052428 0.002950 0.278945 -0.035203 26 C -0.000000 -0.000000 -0.051367 0.006020 -0.094638 0.006131 27 C 0.000000 -0.000000 0.576200 -0.038520 -0.051285 0.005450 28 H 0.000000 -0.000000 -0.039138 -0.002726 0.006079 -0.000108 29 H -0.000000 0.000000 0.005522 -0.000104 0.006082 -0.000213 25 26 27 28 29 1 C 0.001108 -0.000141 -0.001051 -0.000188 -0.000051 2 O 0.000014 0.000017 0.000072 0.000001 0.000000 3 N 0.000084 -0.002118 0.003555 -0.000133 -0.000019 4 C 0.001289 -0.012329 -0.003460 0.001140 0.000136 5 O 0.000013 -0.000595 -0.001161 0.000154 0.000382 6 C -0.047204 0.143256 -0.010063 0.000498 -0.016346 7 H -0.000655 -0.010690 0.000460 -0.000057 -0.001831 8 C -0.047509 -0.025395 -0.033003 0.000160 0.001456 9 H -0.000651 0.000815 0.000910 0.000006 -0.000056 10 C 0.000002 0.000059 0.000119 0.000004 0.000001 11 C -0.000000 0.000000 -0.000002 0.000001 0.000000 12 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 0.000004 -0.000000 0.000000 15 C -0.000000 -0.000005 -0.000202 0.000126 -0.000000 16 H 0.000000 -0.000023 0.000374 0.000924 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.052428 -0.051367 0.576200 -0.039138 0.005522 22 H 0.002950 0.006020 -0.038520 -0.002726 -0.000104 23 C 0.278945 -0.094638 -0.051285 0.006079 0.006082 24 H -0.035203 0.006131 0.005450 -0.000108 -0.000213 25 O 8.079802 0.280853 -0.053318 0.002970 -0.035292 26 C 0.280853 4.891064 0.462026 -0.041258 0.379933 27 C -0.053318 0.462026 4.945358 0.368201 -0.045803 28 H 0.002970 -0.041258 0.368201 0.536189 -0.000937 29 H -0.035292 0.379933 -0.045803 -0.000937 0.534198 Mulliken charges: 1 1 C 0.616755 2 O -0.493423 3 N -0.614545 4 C 0.611762 5 O -0.490094 6 C -0.246896 7 H 0.175688 8 C -0.248959 9 H 0.175971 10 C 0.301911 11 C -0.133952 12 C -0.146406 13 C -0.119527 14 C -0.145179 15 C -0.136328 16 H 0.142960 17 H 0.131438 18 H 0.129181 19 H 0.133289 20 H 0.156914 21 C -0.120959 22 H 0.173507 23 C 0.064563 24 H 0.173542 25 O -0.375770 26 C 0.068387 27 C -0.124859 28 H 0.168091 29 H 0.172939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.616755 2 O -0.493423 3 N -0.614545 4 C 0.611762 5 O -0.490094 6 C -0.071208 8 C -0.072988 10 C 0.301911 11 C 0.022962 12 C -0.013117 13 C 0.009654 14 C -0.013741 15 C 0.006632 21 C 0.052548 23 C 0.238105 25 O -0.375770 26 C 0.241325 27 C 0.043233 Electronic spatial extent (au): = 4082.9701 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0282 Y= -0.4889 Z= 1.5081 Tot= 2.5743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5058 YY= -104.5740 ZZ= -100.8779 XY= -0.1347 XZ= -2.6197 YZ= -6.6668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1468 YY= -5.9214 ZZ= -2.2254 XY= -0.1347 XZ= -2.6197 YZ= -6.6668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1743 YYY= -13.4113 ZZZ= -1.2283 XYY= 16.9884 XXY= 6.6079 XXZ= -0.0476 XZZ= 17.0545 YZZ= 9.9338 YYZ= 8.6610 XYZ= 14.6793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3744.4792 YYYY= -949.4347 ZZZZ= -591.1688 XXXY= -13.5169 XXXZ= -72.3299 YYYX= -0.4091 YYYZ= -30.6420 ZZZX= -4.1156 ZZZY= 7.9140 XXYY= -704.1730 XXZZ= -762.4361 YYZZ= -255.0471 XXYZ= 0.8163 YYXZ= -3.3878 ZZXY= 9.9416 N-N= 1.293946376125D+03 E-N=-4.498247997898D+03 KE= 8.131932045055D+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 0.000428897 -0.000362719 -0.005362726 2 8 0.000037297 -0.000099905 0.010591398 3 7 0.000327821 0.000787151 0.000210855 4 6 -0.003196984 -0.000027285 0.004194804 5 8 0.006779274 -0.000552070 -0.008052022 6 6 -0.000566536 0.001268538 -0.001984074 7 1 -0.001095967 -0.001288239 -0.001683968 8 6 -0.001762869 0.001530307 0.001014324 9 1 -0.001936339 -0.001204389 0.000732144 10 6 -0.003983378 -0.000277982 -0.001445430 11 6 -0.001954325 -0.001824473 0.002098990 12 6 0.000508410 -0.001023703 0.002031523 13 6 0.002614992 0.000178639 0.000876819 14 6 0.001687964 0.001073012 -0.001184474 15 6 -0.000399990 0.001619644 -0.002909620 16 1 -0.000854476 0.001112058 -0.001600336 17 1 0.001474356 0.001341010 -0.001157908 18 1 0.002195000 0.000106081 0.000774515 19 1 0.000539534 -0.001233374 0.001863519 20 1 -0.001461109 -0.001064659 0.000817751 21 6 0.000621067 0.002387591 0.002925301 22 1 0.001138538 0.000739939 0.001932057 23 6 0.000487673 -0.003229296 -0.000462925 24 1 -0.002045137 0.000185598 0.001092896 25 8 -0.003374044 0.000210268 -0.001124852 26 6 0.000093129 -0.003098205 0.000880333 27 6 0.002413787 0.002072016 -0.002083349 28 1 0.002175189 0.000650544 -0.000851157 29 1 -0.000891772 0.000023902 -0.002134390 ------------------------------------------------------------------- Cartesian Forces: Max 0.010591398 RMS 0.002333692 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010591613 RMS 0.001725332 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00874 0.01117 0.01153 0.01275 0.01355 Eigenvalues --- 0.01467 0.01916 0.02025 0.02168 0.02174 Eigenvalues --- 0.02191 0.02198 0.02211 0.02211 0.02217 Eigenvalues --- 0.02220 0.02223 0.02718 0.03389 0.03699 Eigenvalues --- 0.04068 0.04241 0.04490 0.04993 0.05422 Eigenvalues --- 0.06680 0.07083 0.07234 0.07655 0.08535 Eigenvalues --- 0.09092 0.09385 0.12917 0.14767 0.14898 Eigenvalues --- 0.15647 0.15822 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16536 0.21503 0.22000 Eigenvalues --- 0.22000 0.23485 0.24970 0.24998 0.25000 Eigenvalues --- 0.25000 0.30485 0.31809 0.34219 0.34789 Eigenvalues --- 0.35587 0.35590 0.35599 0.35919 0.35975 Eigenvalues --- 0.35992 0.35999 0.36141 0.36143 0.36182 Eigenvalues --- 0.36195 0.38481 0.41115 0.41650 0.42198 Eigenvalues --- 0.42608 0.42705 0.43502 0.44764 0.46686 Eigenvalues --- 0.46879 0.47240 0.47432 0.49234 1.00469 Eigenvalues --- 1.00754 Eigenvectors required to have negative eigenvalues: D50 D39 D49 D38 D44 1 -0.20166 -0.20108 -0.20093 -0.20040 -0.19447 D51 D43 D36 D47 D37 1 -0.19383 -0.19373 -0.19360 -0.19337 -0.19324 RFO step: Lambda0=8.739346633D-03 Lambda=-1.16308652D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02419824 RMS(Int)= 0.00018463 Iteration 2 RMS(Cart)= 0.00033488 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28452 0.01059 0.00000 0.01053 0.01053 2.29505 R2 2.67129 0.00291 0.00000 0.00626 0.00627 2.67756 R3 2.81119 0.00288 0.00000 0.00846 0.00842 2.81961 R4 2.67548 0.00307 0.00000 0.00689 0.00693 2.68241 R5 2.69371 0.00040 0.00000 0.00096 0.00096 2.69467 R6 2.28338 0.01052 0.00000 0.01043 0.01043 2.29382 R7 2.80918 0.00282 0.00000 0.00869 0.00870 2.81788 R8 2.04083 0.00238 0.00000 0.00659 0.00659 2.04742 R9 2.66117 0.00407 0.00000 0.00954 0.00950 2.67067 R10 3.99356 -0.00017 0.00000 -0.00116 -0.00117 3.99239 R11 2.04120 0.00239 0.00000 0.00661 0.00661 2.04781 R12 3.96195 -0.00020 0.00000 -0.00389 -0.00389 3.95806 R13 2.63526 0.00505 0.00000 0.01083 0.01083 2.64609 R14 2.63555 0.00500 0.00000 0.01072 0.01072 2.64627 R15 2.62624 0.00475 0.00000 0.01001 0.01001 2.63625 R16 2.04095 0.00198 0.00000 0.00547 0.00547 2.04642 R17 2.62770 0.00507 0.00000 0.01071 0.01071 2.63842 R18 2.04727 0.00230 0.00000 0.00643 0.00643 2.05371 R19 2.62853 0.00499 0.00000 0.01056 0.01056 2.63908 R20 2.04713 0.00233 0.00000 0.00652 0.00652 2.05365 R21 2.62488 0.00483 0.00000 0.01015 0.01015 2.63503 R22 2.04733 0.00230 0.00000 0.00645 0.00645 2.05378 R23 2.04208 0.00210 0.00000 0.00584 0.00584 2.04792 R24 2.03797 0.00235 0.00000 0.00648 0.00648 2.04446 R25 2.68496 0.00425 0.00000 0.01114 0.01114 2.69610 R26 2.58775 0.00417 0.00000 0.00930 0.00931 2.59706 R27 2.03862 0.00223 0.00000 0.00614 0.00614 2.04476 R28 2.59490 0.00203 0.00000 0.00247 0.00247 2.59737 R29 2.59145 0.00213 0.00000 0.00390 0.00391 2.59536 R30 2.68366 0.00422 0.00000 0.00955 0.00955 2.69321 R31 2.03858 0.00221 0.00000 0.00609 0.00609 2.04468 R32 2.03777 0.00242 0.00000 0.00666 0.00666 2.04443 A1 2.18936 0.00053 0.00000 0.00239 0.00239 2.19175 A2 2.23116 0.00062 0.00000 0.00273 0.00273 2.23389 A3 1.86263 -0.00116 0.00000 -0.00523 -0.00534 1.85729 A4 1.92686 0.00168 0.00000 0.00592 0.00591 1.93277 A5 2.18123 -0.00081 0.00000 -0.00287 -0.00287 2.17836 A6 2.17439 -0.00087 0.00000 -0.00312 -0.00312 2.17128 A7 2.18493 0.00057 0.00000 0.00208 0.00200 2.18692 A8 1.86223 -0.00117 0.00000 -0.00429 -0.00437 1.85787 A9 2.23603 0.00060 0.00000 0.00220 0.00211 2.23814 A10 2.05866 0.00001 0.00000 0.00009 0.00009 2.05874 A11 1.88371 0.00031 0.00000 0.00036 0.00035 1.88406 A12 1.87995 -0.00028 0.00000 -0.00049 -0.00046 1.87949 A13 2.17487 -0.00026 0.00000 0.00150 0.00151 2.17639 A14 1.64689 0.00021 0.00000 -0.00120 -0.00117 1.64572 A15 1.74292 -0.00010 0.00000 -0.00143 -0.00151 1.74141 A16 1.88342 0.00031 0.00000 0.00152 0.00149 1.88491 A17 2.05760 0.00002 0.00000 0.00027 0.00028 2.05788 A18 1.87395 -0.00028 0.00000 -0.00462 -0.00456 1.86939 A19 2.17266 -0.00029 0.00000 -0.00247 -0.00244 2.17022 A20 1.75345 -0.00009 0.00000 -0.00064 -0.00072 1.75273 A21 1.64779 0.00023 0.00000 0.00551 0.00554 1.65333 A22 2.09663 -0.00000 0.00000 -0.00002 -0.00002 2.09661 A23 2.09223 -0.00031 0.00000 -0.00124 -0.00124 2.09099 A24 2.09431 0.00031 0.00000 0.00127 0.00127 2.09558 A25 2.08887 -0.00023 0.00000 -0.00103 -0.00103 2.08784 A26 2.09224 -0.00008 0.00000 -0.00069 -0.00069 2.09156 A27 2.10198 0.00031 0.00000 0.00168 0.00168 2.10366 A28 2.10359 0.00008 0.00000 0.00038 0.00038 2.10397 A29 2.08267 -0.00012 0.00000 -0.00067 -0.00067 2.08200 A30 2.09691 0.00004 0.00000 0.00028 0.00028 2.09719 A31 2.08673 -0.00001 0.00000 -0.00002 -0.00002 2.08672 A32 2.09843 0.00000 0.00000 0.00000 0.00001 2.09843 A33 2.09802 0.00000 0.00000 0.00001 0.00001 2.09803 A34 2.10145 0.00007 0.00000 0.00033 0.00032 2.10178 A35 2.09736 0.00005 0.00000 0.00037 0.00037 2.09773 A36 2.08437 -0.00012 0.00000 -0.00070 -0.00070 2.08368 A37 2.09136 -0.00022 0.00000 -0.00098 -0.00098 2.09037 A38 2.09272 -0.00016 0.00000 -0.00119 -0.00119 2.09152 A39 2.09891 0.00038 0.00000 0.00218 0.00218 2.10110 A40 2.18840 0.00025 0.00000 0.00043 0.00043 2.18883 A41 2.23627 0.00034 0.00000 0.00101 0.00101 2.23728 A42 1.84891 -0.00060 0.00000 -0.00119 -0.00119 1.84772 A43 1.76443 0.00042 0.00000 0.00626 0.00626 1.77069 A44 1.84717 -0.00005 0.00000 0.00052 0.00055 1.84771 A45 1.57807 0.00009 0.00000 -0.00006 -0.00012 1.57794 A46 2.22865 -0.00033 0.00000 -0.00146 -0.00148 2.22717 A47 1.88648 0.00049 0.00000 0.00177 0.00177 1.88825 A48 2.01693 -0.00039 0.00000 -0.00437 -0.00436 2.01256 A49 1.80150 0.00002 0.00000 -0.00268 -0.00271 1.79879 A50 1.57241 0.00008 0.00000 0.00623 0.00620 1.57861 A51 1.75993 0.00045 0.00000 0.00028 0.00025 1.76018 A52 1.84671 -0.00006 0.00000 0.00229 0.00234 1.84904 A53 1.88739 0.00050 0.00000 0.00255 0.00254 1.88993 A54 2.01841 -0.00039 0.00000 -0.00824 -0.00825 2.01016 A55 2.23186 -0.00034 0.00000 0.00088 0.00087 2.23273 A56 1.85021 -0.00065 0.00000 -0.00435 -0.00437 1.84584 A57 2.23604 0.00036 0.00000 0.00181 0.00180 2.23784 A58 2.18837 0.00028 0.00000 0.00142 0.00142 2.18978 D1 3.04873 -0.00014 0.00000 -0.00548 -0.00549 3.04324 D2 -0.05410 -0.00008 0.00000 -0.00341 -0.00342 -0.05751 D3 -0.10148 -0.00023 0.00000 -0.01923 -0.01923 -0.12070 D4 3.07888 -0.00017 0.00000 -0.01716 -0.01715 3.06173 D5 -3.08983 -0.00003 0.00000 0.00620 0.00616 -3.08367 D6 -0.51375 -0.00006 0.00000 0.00434 0.00432 -0.50944 D7 1.31670 0.00006 0.00000 0.00829 0.00834 1.32504 D8 0.06065 0.00007 0.00000 0.02039 0.02034 0.08099 D9 2.63672 0.00004 0.00000 0.01853 0.01850 2.65522 D10 -1.81601 0.00015 0.00000 0.02248 0.02252 -1.79349 D11 -3.04026 -0.00011 0.00000 -0.01166 -0.01166 -3.05192 D12 0.10168 0.00024 0.00000 0.01071 0.01072 0.11240 D13 0.06275 -0.00017 0.00000 -0.01372 -0.01372 0.04903 D14 -3.07850 0.00018 0.00000 0.00866 0.00866 -3.06983 D15 0.71960 -0.00056 0.00000 -0.03788 -0.03787 0.68173 D16 -2.42657 -0.00051 0.00000 -0.03567 -0.03567 -2.46224 D17 -2.37785 -0.00054 0.00000 -0.03572 -0.03572 -2.41357 D18 0.75916 -0.00049 0.00000 -0.03351 -0.03351 0.72565 D19 -2.64317 -0.00009 0.00000 -0.00046 -0.00046 -2.64363 D20 -0.06107 -0.00008 0.00000 0.00297 0.00299 -0.05808 D21 1.80638 -0.00018 0.00000 0.00128 0.00123 1.80760 D22 0.49879 0.00027 0.00000 0.02278 0.02279 0.52158 D23 3.08088 0.00028 0.00000 0.02621 0.02625 3.10713 D24 -1.33486 0.00019 0.00000 0.02453 0.02448 -1.31037 D25 0.00032 0.00001 0.00000 -0.01423 -0.01426 -0.01394 D26 -2.52920 -0.00010 0.00000 -0.01347 -0.01350 -2.54270 D27 1.95956 -0.00023 0.00000 -0.01909 -0.01910 1.94046 D28 2.53583 0.00015 0.00000 -0.01112 -0.01112 2.52471 D29 0.00631 0.00004 0.00000 -0.01036 -0.01036 -0.00405 D30 -1.78812 -0.00009 0.00000 -0.01598 -0.01596 -1.80408 D31 -1.96117 0.00026 0.00000 -0.01320 -0.01323 -1.97439 D32 1.79250 0.00014 0.00000 -0.01244 -0.01247 1.78003 D33 -0.00192 0.00002 0.00000 -0.01806 -0.01806 -0.01999 D34 -2.61124 -0.00020 0.00000 0.01854 0.01856 -2.59268 D35 -0.71757 0.00036 0.00000 0.02242 0.02243 -0.69514 D36 1.63406 0.00019 0.00000 0.02488 0.02489 1.65895 D37 1.55681 -0.00023 0.00000 0.01909 0.01909 1.57591 D38 -2.83270 0.00033 0.00000 0.02297 0.02296 -2.80974 D39 -0.48107 0.00016 0.00000 0.02543 0.02542 -0.45565 D40 -0.64684 0.00001 0.00000 0.01818 0.01817 -0.62867 D41 1.24683 0.00057 0.00000 0.02205 0.02204 1.26887 D42 -2.68472 0.00040 0.00000 0.02451 0.02450 -2.66022 D43 0.72215 -0.00036 0.00000 0.01735 0.01733 0.73948 D44 -1.62861 -0.00019 0.00000 0.01507 0.01504 -1.61358 D45 2.61637 0.00020 0.00000 0.01961 0.01958 2.63595 D46 -1.24437 -0.00057 0.00000 0.01748 0.01750 -1.22687 D47 2.68805 -0.00040 0.00000 0.01520 0.01521 2.70325 D48 0.64984 -0.00002 0.00000 0.01973 0.01975 0.66959 D49 2.83483 -0.00031 0.00000 0.01863 0.01863 2.85345 D50 0.48406 -0.00015 0.00000 0.01635 0.01633 0.50039 D51 -1.55414 0.00024 0.00000 0.02088 0.02088 -1.53327 D52 -3.13774 0.00007 0.00000 0.00334 0.00334 -3.13441 D53 -0.01122 0.00002 0.00000 0.00076 0.00076 -0.01045 D54 0.00843 0.00003 0.00000 0.00113 0.00113 0.00956 D55 3.13496 -0.00003 0.00000 -0.00144 -0.00144 3.13352 D56 -3.13679 0.00003 0.00000 0.00126 0.00126 -3.13552 D57 -0.01661 0.00005 0.00000 0.00174 0.00174 -0.01487 D58 0.00023 0.00008 0.00000 0.00346 0.00346 0.00370 D59 3.12041 0.00009 0.00000 0.00394 0.00394 3.12435 D60 -0.00984 -0.00010 0.00000 -0.00430 -0.00430 -0.01414 D61 3.13635 -0.00004 0.00000 -0.00164 -0.00164 3.13471 D62 -3.13629 -0.00004 0.00000 -0.00169 -0.00169 -3.13797 D63 0.00991 0.00002 0.00000 0.00097 0.00097 0.01088 D64 0.00254 0.00007 0.00000 0.00284 0.00284 0.00538 D65 -3.13639 0.00005 0.00000 0.00195 0.00195 -3.13444 D66 3.13949 0.00000 0.00000 0.00016 0.00016 3.13965 D67 0.00056 -0.00002 0.00000 -0.00073 -0.00073 -0.00017 D68 0.00624 0.00004 0.00000 0.00182 0.00182 0.00807 D69 -3.13595 -0.00005 0.00000 -0.00223 -0.00223 -3.13818 D70 -3.13802 0.00006 0.00000 0.00271 0.00272 -3.13530 D71 0.00298 -0.00003 0.00000 -0.00133 -0.00133 0.00164 D72 -0.00761 -0.00011 0.00000 -0.00496 -0.00496 -0.01257 D73 -3.12771 -0.00012 0.00000 -0.00539 -0.00539 -3.13310 D74 3.13458 -0.00002 0.00000 -0.00094 -0.00094 3.13364 D75 0.01448 -0.00003 0.00000 -0.00137 -0.00138 0.01310 D76 -1.67382 0.00016 0.00000 0.00298 0.00295 -1.67086 D77 0.42394 0.00029 0.00000 0.00905 0.00905 0.43299 D78 2.96667 -0.00019 0.00000 0.00052 0.00054 2.96722 D79 1.32907 0.00011 0.00000 0.00487 0.00483 1.33390 D80 -2.85636 0.00024 0.00000 0.01094 0.01092 -2.84543 D81 -0.31363 -0.00024 0.00000 0.00241 0.00242 -0.31121 D82 2.99878 -0.00007 0.00000 -0.00589 -0.00589 2.99289 D83 -0.00700 -0.00001 0.00000 0.00292 0.00293 -0.00407 D84 0.00099 0.00000 0.00000 -0.00778 -0.00777 -0.00678 D85 -3.00480 0.00006 0.00000 0.00103 0.00106 -3.00375 D86 -1.27985 -0.00003 0.00000 -0.00300 -0.00299 -1.28285 D87 0.49721 0.00048 0.00000 0.00372 0.00370 0.50091 D88 3.12159 0.00004 0.00000 -0.00285 -0.00284 3.11875 D89 1.27379 0.00004 0.00000 -0.00676 -0.00679 1.26700 D90 -0.49671 -0.00049 0.00000 -0.00931 -0.00932 -0.50603 D91 -3.13080 -0.00005 0.00000 -0.00233 -0.00237 -3.13317 D92 -1.32281 -0.00013 0.00000 0.00345 0.00350 -1.31931 D93 1.68776 -0.00017 0.00000 -0.00499 -0.00496 1.68280 D94 0.31248 0.00022 0.00000 0.01077 0.01079 0.32326 D95 -2.96014 0.00018 0.00000 0.00233 0.00233 -2.95781 D96 2.86565 -0.00026 0.00000 -0.00070 -0.00069 2.86496 D97 -0.40697 -0.00030 0.00000 -0.00914 -0.00914 -0.41611 Item Value Threshold Converged? Maximum Force 0.010592 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.118266 0.001800 NO RMS Displacement 0.024285 0.001200 NO Predicted change in Energy=-5.396449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009221 -0.039008 -0.003791 2 8 0 -0.010675 -0.062583 1.210465 3 7 0 1.144111 -0.011848 -0.826415 4 6 0 0.787237 -0.119118 -2.196096 5 8 0 1.569498 -0.212020 -3.119587 6 6 0 -0.701807 -0.061066 -2.250226 7 1 0 -1.200769 -0.572091 -3.064935 8 6 0 -1.183829 -0.000584 -0.923087 9 1 0 -2.106623 -0.458160 -0.586362 10 6 0 2.484942 0.059169 -0.346325 11 6 0 2.861189 -0.657380 0.796348 12 6 0 4.173603 -0.573500 1.261836 13 6 0 5.117048 0.204762 0.588362 14 6 0 4.738431 0.908774 -0.556778 15 6 0 3.425690 0.845614 -1.022684 16 1 0 3.134456 1.385887 -1.915834 17 1 0 5.465246 1.515170 -1.090807 18 1 0 6.139690 0.261135 0.951741 19 1 0 4.458078 -1.126803 2.152907 20 1 0 2.128823 -1.258438 1.320827 21 6 0 -0.732462 2.720718 -0.918826 22 1 0 -0.219894 3.125262 -0.056223 23 6 0 -1.935136 1.954102 -0.881491 24 1 0 -2.699146 1.961123 -0.115297 25 8 0 -2.395458 1.815097 -2.169106 26 6 0 -1.245096 1.868453 -2.917477 27 6 0 -0.295212 2.670606 -2.220754 28 1 0 0.641340 3.029275 -2.626539 29 1 0 -1.387325 1.784038 -3.986758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214486 0.000000 3 N 1.416906 2.342005 0.000000 4 C 2.333873 3.499217 1.419469 0.000000 5 O 3.497209 4.611793 2.340867 1.213836 0.000000 6 C 2.350879 3.529030 2.331754 1.491159 2.436678 7 H 3.327847 4.467099 3.289879 2.216356 2.794104 8 C 1.492074 2.435606 2.329973 2.349405 3.528474 9 H 2.216794 2.788919 3.289999 3.328756 4.471205 10 C 2.519488 2.943896 1.425959 2.517070 2.933013 11 C 3.043330 2.961904 2.449169 3.680451 4.147452 12 C 4.402671 4.215668 3.722105 4.861196 5.109687 13 C 5.166110 5.172236 4.222883 5.158039 5.148563 14 C 4.872810 5.159524 3.720132 4.399529 4.226855 15 C 3.690435 4.197664 2.445274 3.044509 2.993500 16 H 3.945749 4.665154 2.664952 2.802324 2.539965 17 H 5.793691 6.145801 4.590631 5.077039 4.719744 18 H 6.229946 6.164310 5.309630 6.221111 6.138912 19 H 5.078524 4.689405 4.593677 5.779648 6.081112 20 H 2.795149 2.453508 2.671010 3.932766 4.596207 21 C 2.996073 3.577936 3.316170 3.464907 4.329356 22 H 3.171709 3.436660 3.506447 4.014895 4.870686 23 C 2.907231 3.485234 3.653732 3.665754 4.688669 24 H 3.353902 3.616755 4.378234 4.562018 5.654170 25 O 3.717583 4.542508 4.203463 3.724442 4.553405 26 C 3.695315 4.721504 3.690038 2.932782 3.505874 27 C 3.512652 4.395970 3.348342 2.992469 3.548884 28 H 4.088568 4.970645 3.569545 3.181029 3.407428 29 H 4.592024 5.684743 4.429576 3.399587 3.671380 6 7 8 9 10 6 C 0.000000 7 H 1.083448 0.000000 8 C 1.413260 2.216850 0.000000 9 H 2.213512 2.641377 1.083655 0.000000 10 C 3.714118 4.623180 3.714311 4.626848 0.000000 11 C 4.725690 5.605022 4.444097 5.160497 1.400252 12 C 6.030489 6.899625 5.814138 6.547548 2.416201 13 C 6.479763 7.339270 6.482876 7.348528 2.796930 14 C 5.779666 6.614976 6.002855 6.980268 2.417505 15 C 4.400587 5.252123 4.687604 5.700587 1.400344 16 H 4.113685 4.893698 4.642782 5.712872 2.155321 17 H 6.470032 7.258760 6.821718 7.841027 3.399471 18 H 7.560588 8.408941 7.564218 8.419313 3.883677 19 H 6.866425 7.717262 6.523896 7.144647 3.397934 20 H 4.711538 5.549069 4.194164 4.713472 2.154601 21 C 3.084136 3.958244 2.758484 3.479098 4.214652 22 H 3.898536 4.866713 3.384012 4.084325 4.098930 23 C 2.730465 3.418827 2.094514 2.436292 4.838830 24 H 3.554791 4.166855 2.607107 2.534940 5.526806 25 O 2.528839 2.815753 2.513425 2.784996 5.497647 26 C 2.112683 2.445397 2.733979 3.404328 4.878270 27 C 2.761924 3.470989 3.099812 3.967572 4.249982 28 H 3.390554 4.068832 3.925943 4.886289 4.173701 29 H 2.624859 2.536908 3.551389 4.136125 5.587699 11 12 13 14 15 11 C 0.000000 12 C 1.395044 0.000000 13 C 2.423932 1.396190 0.000000 14 C 2.794249 2.413198 1.396543 0.000000 15 C 2.426217 2.791468 2.422159 1.394398 0.000000 16 H 3.406692 3.875128 3.405397 2.155784 1.083711 17 H 3.881036 3.400855 2.158245 1.086813 2.147728 18 H 3.408282 2.158303 1.086747 2.158378 3.406724 19 H 2.147247 1.086774 2.157570 3.400672 3.878226 20 H 1.082917 2.157254 3.406897 3.877146 3.406016 21 C 5.221847 6.298939 6.543578 5.774503 4.562568 22 H 4.952608 5.892448 6.117823 5.454206 4.406941 23 C 5.713118 6.949772 7.413094 6.762739 5.476051 24 H 6.213291 7.453556 8.041942 7.524619 6.291370 25 O 6.522223 7.786484 8.162999 7.369762 6.011651 26 C 6.085548 7.265816 7.452224 6.503574 5.143217 27 C 5.490106 6.528627 6.577544 5.586629 4.314056 28 H 5.498664 6.369956 6.192368 5.056341 3.885014 29 H 6.847517 8.001853 8.107571 7.075007 5.729877 16 17 18 19 20 16 H 0.000000 17 H 2.475877 0.000000 18 H 4.303428 2.489876 0.000000 19 H 4.961879 4.303033 2.489376 0.000000 20 H 4.298806 4.963930 4.304925 2.476916 0.000000 21 C 4.210564 6.316210 7.534921 7.154066 5.388569 22 H 4.211323 5.998632 7.047236 6.696547 5.160384 23 C 5.205141 7.416343 8.451609 7.718338 5.629066 24 H 6.132189 8.234549 9.063860 8.118245 5.978070 25 O 5.552325 7.939985 9.219720 8.620066 6.488095 26 C 4.518476 6.963492 8.490546 8.197960 6.254918 27 C 3.675065 5.982867 7.568239 7.492863 5.818602 28 H 3.069438 5.284038 7.120291 7.394835 6.014880 29 H 4.989364 7.444229 9.130387 8.963103 7.056232 21 22 23 24 25 21 C 0.000000 22 H 1.081881 0.000000 23 C 1.426717 2.234892 0.000000 24 H 2.256212 2.739599 1.082042 0.000000 25 O 2.269120 3.303617 1.374471 2.081269 0.000000 26 C 2.232433 3.288979 2.151449 3.158333 1.373405 27 C 1.374306 2.213048 2.235253 3.273411 2.268391 28 H 2.213328 2.712465 3.292327 4.313482 3.302365 29 H 3.273901 4.314034 3.157800 4.091509 2.078739 26 27 28 29 26 C 0.000000 27 C 1.425185 0.000000 28 H 2.234008 1.081866 0.000000 29 H 1.081997 2.257761 2.741585 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382870 1.403068 -0.365509 2 8 0 -0.047575 2.448587 0.077869 3 7 0 -0.364353 0.211970 -0.540344 4 6 0 0.412468 -0.776599 -1.199260 5 8 0 0.006640 -1.862184 -1.560103 6 6 0 1.791579 -0.221565 -1.315636 7 1 0 2.403287 -0.551174 -2.146918 8 6 0 1.776483 1.094143 -0.799895 9 1 0 2.380420 1.908086 -1.183387 10 6 0 -1.727336 0.042402 -0.157090 11 6 0 -2.643713 1.085288 -0.339696 12 6 0 -3.972739 0.911058 0.046933 13 6 0 -4.398692 -0.299014 0.597964 14 6 0 -3.482375 -1.339122 0.767875 15 6 0 -2.147835 -1.171561 0.400080 16 1 0 -1.438991 -1.981738 0.524910 17 1 0 -3.803519 -2.286454 1.192835 18 1 0 -5.436712 -0.431408 0.891231 19 1 0 -4.677934 1.726325 -0.091333 20 1 0 -2.312896 2.025108 -0.763967 21 6 0 2.033233 0.063241 1.745799 22 1 0 1.366356 0.461251 2.499011 23 6 0 2.919520 0.833936 0.935833 24 1 0 3.343010 1.804243 1.159380 25 8 0 3.753286 -0.031605 0.268867 26 6 0 2.989110 -1.166170 0.146236 27 6 0 2.082491 -1.215528 1.244761 28 1 0 1.466133 -2.063428 1.512347 29 1 0 3.472129 -1.994440 -0.355141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9581954 0.3035310 0.2792766 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.9357785203 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.60D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003195 0.001597 -0.000624 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469132559 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308437 0.001332196 -0.001531924 2 8 -0.000149004 -0.000428913 0.000319592 3 7 0.000758463 -0.000796162 0.000152542 4 6 -0.000919057 0.001865882 0.000719930 5 8 0.000226775 -0.000654882 -0.000318480 6 6 -0.000274971 0.000948515 -0.001908074 7 1 -0.000106119 -0.000408902 0.000448176 8 6 -0.000952228 0.000773297 0.001462687 9 1 0.000181035 -0.000264124 -0.000101093 10 6 0.000048740 -0.000202223 0.000088750 11 6 0.000371970 0.000029750 0.000582256 12 6 -0.000063863 0.000350729 -0.000620750 13 6 -0.000282254 -0.000005980 -0.000092967 14 6 -0.000429845 -0.000319377 0.000470488 15 6 0.000580149 0.000038733 -0.000304675 16 1 0.000136735 -0.000241292 0.000347988 17 1 -0.000109876 -0.000086067 0.000052081 18 1 -0.000142570 -0.000022702 -0.000063233 19 1 -0.000052807 0.000075319 -0.000114430 20 1 0.000297740 0.000234899 -0.000206091 21 6 -0.000008889 0.001529746 -0.000486836 22 1 -0.000090447 -0.000124896 -0.000097737 23 6 0.001386052 -0.002717230 0.000814157 24 1 -0.000132972 0.000234673 -0.000158625 25 8 -0.000286820 0.000855909 -0.000676109 26 6 0.000322164 -0.002446327 -0.000273974 27 6 0.000132797 0.000301040 0.001411226 28 1 -0.000120960 -0.000273676 0.000111718 29 1 -0.000011500 0.000422066 -0.000026594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717230 RMS 0.000718795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359290 RMS 0.000273552 Search for a saddle point. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00052 0.01131 0.01196 0.01229 0.01458 Eigenvalues --- 0.01632 0.01916 0.02018 0.02168 0.02177 Eigenvalues --- 0.02191 0.02198 0.02211 0.02216 0.02219 Eigenvalues --- 0.02222 0.02223 0.02769 0.03402 0.03703 Eigenvalues --- 0.04071 0.04229 0.04490 0.04989 0.05412 Eigenvalues --- 0.06680 0.07088 0.07346 0.07681 0.08535 Eigenvalues --- 0.09065 0.09387 0.12949 0.14764 0.14897 Eigenvalues --- 0.15647 0.15821 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16543 0.21595 0.21999 Eigenvalues --- 0.22000 0.23493 0.24970 0.24985 0.24994 Eigenvalues --- 0.24999 0.30571 0.31808 0.34236 0.34789 Eigenvalues --- 0.35588 0.35594 0.35616 0.35933 0.35975 Eigenvalues --- 0.35994 0.36034 0.36141 0.36144 0.36187 Eigenvalues --- 0.36233 0.38511 0.41107 0.41648 0.42196 Eigenvalues --- 0.42600 0.42705 0.43363 0.44766 0.46686 Eigenvalues --- 0.47011 0.47240 0.47583 0.49258 1.00435 Eigenvalues --- 1.00719 Eigenvectors required to have negative eigenvalues: D17 D18 D15 D16 D49 1 -0.23580 -0.22716 -0.22192 -0.21328 0.17370 D36 D39 D34 D46 D42 1 0.16957 0.16522 0.16261 0.16118 0.16082 RFO step: Lambda0=3.341518966D-04 Lambda=-1.84102018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08343488 RMS(Int)= 0.00272695 Iteration 2 RMS(Cart)= 0.00421003 RMS(Int)= 0.00061229 Iteration 3 RMS(Cart)= 0.00000986 RMS(Int)= 0.00061227 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29505 0.00033 0.00000 -0.00104 -0.00104 2.29400 R2 2.67756 0.00027 0.00000 -0.00079 -0.00000 2.67756 R3 2.81961 -0.00046 0.00000 0.00373 0.00347 2.82308 R4 2.68241 0.00004 0.00000 -0.00084 -0.00010 2.68231 R5 2.69467 0.00037 0.00000 -0.00219 -0.00219 2.69249 R6 2.29382 0.00044 0.00000 -0.00130 -0.00130 2.29252 R7 2.81788 -0.00016 0.00000 -0.00107 -0.00139 2.81649 R8 2.04742 -0.00010 0.00000 0.00016 0.00016 2.04758 R9 2.67067 0.00050 0.00000 -0.00335 -0.00462 2.66605 R10 3.99239 -0.00124 0.00000 0.03842 0.03841 4.03080 R11 2.04781 -0.00007 0.00000 0.00002 0.00002 2.04783 R12 3.95806 -0.00136 0.00000 0.05029 0.05014 4.00820 R13 2.64609 -0.00002 0.00000 -0.00063 -0.00063 2.64546 R14 2.64627 -0.00003 0.00000 -0.00060 -0.00060 2.64567 R15 2.63625 -0.00055 0.00000 0.00223 0.00223 2.63848 R16 2.04642 -0.00043 0.00000 0.00246 0.00246 2.04888 R17 2.63842 -0.00069 0.00000 0.00306 0.00306 2.64148 R18 2.05371 -0.00015 0.00000 0.00051 0.00051 2.05422 R19 2.63908 -0.00070 0.00000 0.00312 0.00312 2.64220 R20 2.05365 -0.00016 0.00000 0.00058 0.00058 2.05423 R21 2.63503 -0.00059 0.00000 0.00240 0.00240 2.63743 R22 2.05378 -0.00015 0.00000 0.00052 0.00052 2.05430 R23 2.04792 -0.00044 0.00000 0.00252 0.00252 2.05044 R24 2.04446 -0.00017 0.00000 0.00064 0.00064 2.04510 R25 2.69610 0.00031 0.00000 -0.00599 -0.00582 2.69028 R26 2.59706 -0.00062 0.00000 0.00234 0.00239 2.59945 R27 2.04476 -0.00002 0.00000 -0.00032 -0.00032 2.04444 R28 2.59737 0.00064 0.00000 0.00017 0.00026 2.59764 R29 2.59536 -0.00005 0.00000 -0.00367 -0.00322 2.59214 R30 2.69321 0.00081 0.00000 -0.00159 -0.00174 2.69147 R31 2.04468 -0.00000 0.00000 -0.00040 -0.00040 2.04428 R32 2.04443 -0.00024 0.00000 0.00109 0.00109 2.04552 A1 2.19175 -0.00010 0.00000 -0.00033 -0.00005 2.19170 A2 2.23389 -0.00043 0.00000 0.00280 0.00315 2.23704 A3 1.85729 0.00054 0.00000 -0.00324 -0.00449 1.85280 A4 1.93277 -0.00061 0.00000 0.00503 0.00506 1.93783 A5 2.17836 0.00041 0.00000 -0.00363 -0.00364 2.17472 A6 2.17128 0.00020 0.00000 -0.00161 -0.00162 2.16965 A7 2.18692 -0.00018 0.00000 0.00306 0.00298 2.18990 A8 1.85787 0.00047 0.00000 -0.00842 -0.01017 1.84769 A9 2.23814 -0.00028 0.00000 0.00401 0.00404 2.24218 A10 2.05874 0.00011 0.00000 -0.00008 -0.00002 2.05872 A11 1.88406 -0.00018 0.00000 0.00543 0.00475 1.88880 A12 1.87949 -0.00007 0.00000 -0.00648 -0.00449 1.87500 A13 2.17639 -0.00004 0.00000 -0.00463 -0.00395 2.17244 A14 1.64572 0.00025 0.00000 0.00282 0.00323 1.64895 A15 1.74141 -0.00000 0.00000 0.00139 -0.00095 1.74047 A16 1.88491 -0.00018 0.00000 -0.00144 -0.00174 1.88316 A17 2.05788 0.00018 0.00000 -0.00329 -0.00324 2.05464 A18 1.86939 -0.00017 0.00000 0.01324 0.01428 1.88368 A19 2.17022 -0.00006 0.00000 0.01361 0.01384 2.18406 A20 1.75273 0.00007 0.00000 -0.00271 -0.00487 1.74786 A21 1.65333 0.00017 0.00000 -0.02206 -0.02094 1.63239 A22 2.09661 0.00037 0.00000 -0.00329 -0.00329 2.09332 A23 2.09099 -0.00004 0.00000 0.00077 0.00076 2.09175 A24 2.09558 -0.00033 0.00000 0.00251 0.00251 2.09809 A25 2.08784 -0.00000 0.00000 -0.00014 -0.00014 2.08770 A26 2.09156 0.00001 0.00000 0.00016 0.00016 2.09171 A27 2.10366 -0.00001 0.00000 0.00001 0.00001 2.10367 A28 2.10397 0.00020 0.00000 -0.00182 -0.00182 2.10215 A29 2.08200 -0.00011 0.00000 0.00120 0.00120 2.08320 A30 2.09719 -0.00009 0.00000 0.00063 0.00063 2.09782 A31 2.08672 -0.00007 0.00000 0.00152 0.00152 2.08824 A32 2.09843 0.00004 0.00000 -0.00077 -0.00077 2.09767 A33 2.09803 0.00004 0.00000 -0.00075 -0.00075 2.09728 A34 2.10178 0.00019 0.00000 -0.00163 -0.00163 2.10014 A35 2.09773 -0.00007 0.00000 0.00042 0.00042 2.09814 A36 2.08368 -0.00011 0.00000 0.00122 0.00122 2.08489 A37 2.09037 0.00003 0.00000 -0.00042 -0.00042 2.08996 A38 2.09152 -0.00000 0.00000 0.00030 0.00030 2.09182 A39 2.10110 -0.00002 0.00000 0.00008 0.00008 2.10118 A40 2.18883 -0.00003 0.00000 0.00296 0.00301 2.19184 A41 2.23728 0.00007 0.00000 0.00139 0.00126 2.23854 A42 1.84772 -0.00008 0.00000 -0.00498 -0.00499 1.84273 A43 1.77069 0.00035 0.00000 -0.03023 -0.03055 1.74014 A44 1.84771 0.00010 0.00000 -0.00220 -0.00101 1.84671 A45 1.57794 0.00004 0.00000 0.01210 0.01060 1.58854 A46 2.22717 -0.00022 0.00000 0.01099 0.01053 2.23770 A47 1.88825 -0.00007 0.00000 0.00707 0.00725 1.89550 A48 2.01256 0.00001 0.00000 -0.00445 -0.00422 2.00834 A49 1.79879 -0.00011 0.00000 0.00146 0.00081 1.79960 A50 1.57861 0.00011 0.00000 -0.02386 -0.02512 1.55349 A51 1.76018 0.00002 0.00000 0.01618 0.01560 1.77578 A52 1.84904 0.00015 0.00000 -0.01365 -0.01238 1.83666 A53 1.88993 -0.00028 0.00000 0.00452 0.00478 1.89470 A54 2.01016 0.00006 0.00000 0.01395 0.01382 2.02398 A55 2.23273 0.00004 0.00000 -0.00664 -0.00674 2.22599 A56 1.84584 0.00031 0.00000 0.00482 0.00442 1.85026 A57 2.23784 -0.00012 0.00000 -0.00088 -0.00098 2.23686 A58 2.18978 -0.00018 0.00000 0.00020 0.00018 2.18997 D1 3.04324 -0.00006 0.00000 0.03015 0.03081 3.07405 D2 -0.05751 -0.00014 0.00000 0.03577 0.03597 -0.02155 D3 -0.12070 0.00034 0.00000 -0.00475 -0.00434 -0.12504 D4 3.06173 0.00026 0.00000 0.00087 0.00082 3.06255 D5 -3.08367 0.00020 0.00000 -0.08550 -0.08599 3.11353 D6 -0.50944 0.00009 0.00000 -0.06749 -0.06784 -0.57727 D7 1.32504 0.00028 0.00000 -0.08761 -0.08597 1.23907 D8 0.08099 -0.00022 0.00000 -0.04943 -0.04957 0.03142 D9 2.65522 -0.00033 0.00000 -0.03142 -0.03141 2.62381 D10 -1.79349 -0.00014 0.00000 -0.05154 -0.04954 -1.84304 D11 -3.05192 0.00010 0.00000 -0.00635 -0.00706 -3.05899 D12 0.11240 -0.00031 0.00000 0.05339 0.05269 0.16508 D13 0.04903 0.00018 0.00000 -0.01201 -0.01226 0.03677 D14 -3.06983 -0.00023 0.00000 0.04773 0.04749 -3.02234 D15 0.68173 -0.00023 0.00000 0.11511 0.11539 0.79711 D16 -2.46224 -0.00022 0.00000 0.11070 0.11099 -2.35125 D17 -2.41357 -0.00030 0.00000 0.12135 0.12107 -2.29250 D18 0.72565 -0.00029 0.00000 0.11694 0.11667 0.84232 D19 -2.64363 0.00032 0.00000 -0.08309 -0.08300 -2.72663 D20 -0.05808 0.00012 0.00000 -0.08350 -0.08309 -0.14117 D21 1.80760 0.00000 0.00000 -0.08240 -0.08410 1.72351 D22 0.52158 -0.00011 0.00000 -0.02100 -0.02081 0.50076 D23 3.10713 -0.00031 0.00000 -0.02141 -0.02091 3.08622 D24 -1.31037 -0.00043 0.00000 -0.02031 -0.02191 -1.33229 D25 -0.01394 0.00006 0.00000 0.08133 0.08147 0.06753 D26 -2.54270 0.00009 0.00000 0.06922 0.06914 -2.47356 D27 1.94046 -0.00016 0.00000 0.09430 0.09456 2.03502 D28 2.52471 -0.00010 0.00000 0.08305 0.08322 2.60792 D29 -0.00405 -0.00007 0.00000 0.07094 0.07089 0.06684 D30 -1.80408 -0.00032 0.00000 0.09602 0.09631 -1.70777 D31 -1.97439 0.00020 0.00000 0.08613 0.08529 -1.88910 D32 1.78003 0.00023 0.00000 0.07402 0.07296 1.85300 D33 -0.01999 -0.00002 0.00000 0.09910 0.09838 0.07839 D34 -2.59268 0.00011 0.00000 -0.10897 -0.10816 -2.70085 D35 -0.69514 -0.00015 0.00000 -0.10807 -0.10756 -0.80270 D36 1.65895 -0.00001 0.00000 -0.11387 -0.11320 1.54575 D37 1.57591 -0.00009 0.00000 -0.10825 -0.10822 1.46768 D38 -2.80974 -0.00035 0.00000 -0.10734 -0.10762 -2.91736 D39 -0.45565 -0.00021 0.00000 -0.11314 -0.11326 -0.56890 D40 -0.62867 -0.00011 0.00000 -0.10450 -0.10478 -0.73345 D41 1.26887 -0.00037 0.00000 -0.10360 -0.10418 1.16469 D42 -2.66022 -0.00023 0.00000 -0.10940 -0.10982 -2.77004 D43 0.73948 -0.00025 0.00000 -0.10783 -0.10831 0.63117 D44 -1.61358 -0.00025 0.00000 -0.10139 -0.10229 -1.71587 D45 2.63595 -0.00028 0.00000 -0.10028 -0.10113 2.53482 D46 -1.22687 -0.00002 0.00000 -0.10949 -0.10905 -1.33593 D47 2.70325 -0.00002 0.00000 -0.10305 -0.10304 2.60021 D48 0.66959 -0.00006 0.00000 -0.10194 -0.10187 0.56772 D49 2.85345 -0.00002 0.00000 -0.11669 -0.11653 2.73692 D50 0.50039 -0.00003 0.00000 -0.11025 -0.11052 0.38988 D51 -1.53327 -0.00006 0.00000 -0.10914 -0.10935 -1.64262 D52 -3.13441 0.00000 0.00000 -0.00491 -0.00491 -3.13932 D53 -0.01045 0.00001 0.00000 -0.00290 -0.00290 -0.01336 D54 0.00956 -0.00001 0.00000 -0.00049 -0.00049 0.00908 D55 3.13352 0.00000 0.00000 0.00152 0.00152 3.13504 D56 -3.13552 -0.00004 0.00000 0.00297 0.00297 -3.13255 D57 -0.01487 -0.00003 0.00000 0.00099 0.00099 -0.01388 D58 0.00370 -0.00003 0.00000 -0.00145 -0.00145 0.00225 D59 3.12435 -0.00001 0.00000 -0.00343 -0.00343 3.12092 D60 -0.01414 0.00002 0.00000 0.00221 0.00221 -0.01193 D61 3.13471 0.00001 0.00000 0.00110 0.00110 3.13580 D62 -3.13797 0.00001 0.00000 0.00019 0.00019 -3.13778 D63 0.01088 -0.00000 0.00000 -0.00092 -0.00092 0.00995 D64 0.00538 -0.00001 0.00000 -0.00195 -0.00195 0.00343 D65 -3.13444 -0.00000 0.00000 -0.00185 -0.00185 -3.13630 D66 3.13965 0.00000 0.00000 -0.00082 -0.00082 3.13883 D67 -0.00017 0.00001 0.00000 -0.00073 -0.00073 -0.00090 D68 0.00807 -0.00002 0.00000 -0.00004 -0.00004 0.00802 D69 -3.13818 0.00001 0.00000 0.00113 0.00113 -3.13704 D70 -3.13530 -0.00003 0.00000 -0.00013 -0.00013 -3.13544 D71 0.00164 0.00001 0.00000 0.00104 0.00104 0.00268 D72 -0.01257 0.00004 0.00000 0.00173 0.00173 -0.01084 D73 -3.13310 0.00002 0.00000 0.00372 0.00372 -3.12938 D74 3.13364 0.00001 0.00000 0.00057 0.00057 3.13421 D75 0.01310 -0.00001 0.00000 0.00256 0.00256 0.01566 D76 -1.67086 -0.00005 0.00000 0.00207 0.00078 -1.67008 D77 0.43299 0.00030 0.00000 -0.02417 -0.02439 0.40861 D78 2.96722 -0.00020 0.00000 -0.00216 -0.00154 2.96568 D79 1.33390 -0.00033 0.00000 -0.00248 -0.00439 1.32951 D80 -2.84543 0.00002 0.00000 -0.02872 -0.02955 -2.87498 D81 -0.31121 -0.00048 0.00000 -0.00671 -0.00670 -0.31791 D82 2.99289 0.00002 0.00000 0.01778 0.01702 3.00991 D83 -0.00407 -0.00006 0.00000 -0.01291 -0.01300 -0.01707 D84 -0.00678 0.00032 0.00000 0.02235 0.02221 0.01543 D85 -3.00375 0.00024 0.00000 -0.00834 -0.00781 -3.01156 D86 -1.28285 0.00013 0.00000 0.01523 0.01599 -1.26686 D87 0.50091 0.00050 0.00000 -0.01204 -0.01210 0.48882 D88 3.11875 -0.00001 0.00000 0.01236 0.01253 3.13128 D89 1.26700 -0.00014 0.00000 0.03767 0.03646 1.30346 D90 -0.50603 -0.00018 0.00000 0.02833 0.02820 -0.47782 D91 -3.13317 0.00009 0.00000 0.01281 0.01205 -3.12111 D92 -1.31931 -0.00007 0.00000 -0.01227 -0.01062 -1.32993 D93 1.68280 0.00001 0.00000 0.01719 0.01822 1.70102 D94 0.32326 -0.00001 0.00000 -0.03137 -0.03122 0.29204 D95 -2.95781 0.00008 0.00000 -0.00191 -0.00238 -2.96019 D96 2.86496 -0.00033 0.00000 -0.00456 -0.00403 2.86094 D97 -0.41611 -0.00024 0.00000 0.02490 0.02481 -0.39130 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.415308 0.001800 NO RMS Displacement 0.084116 0.001200 NO Predicted change in Energy= 1.395925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008990 0.025471 0.014962 2 8 0 0.003617 0.131260 1.224212 3 7 0 1.134716 -0.031205 -0.819512 4 6 0 0.767053 -0.244454 -2.173798 5 8 0 1.538625 -0.416133 -3.094088 6 6 0 -0.714951 -0.093846 -2.222212 7 1 0 -1.249008 -0.581668 -3.028970 8 6 0 -1.191101 0.011735 -0.898382 9 1 0 -2.108796 -0.430280 -0.528528 10 6 0 2.479391 0.053679 -0.356149 11 6 0 2.882688 -0.691407 0.758285 12 6 0 4.201322 -0.601041 1.208264 13 6 0 5.121534 0.215959 0.545243 14 6 0 4.714797 0.949604 -0.573361 15 6 0 3.395415 0.876412 -1.022545 16 1 0 3.081513 1.436514 -1.897231 17 1 0 5.423842 1.584609 -1.098513 18 1 0 6.148406 0.279388 0.896232 19 1 0 4.508566 -1.177278 2.077299 20 1 0 2.166852 -1.321947 1.273584 21 6 0 -0.798266 2.729906 -0.873260 22 1 0 -0.366709 3.138918 0.030992 23 6 0 -2.000788 1.971535 -0.947754 24 1 0 -2.831643 1.964700 -0.254876 25 8 0 -2.344183 1.822743 -2.270439 26 6 0 -1.134313 1.879705 -2.914284 27 6 0 -0.238540 2.659178 -2.127809 28 1 0 0.733235 3.012880 -2.447539 29 1 0 -1.167554 1.801652 -3.992738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213934 0.000000 3 N 1.416905 2.341492 0.000000 4 C 2.337899 3.502923 1.419416 0.000000 5 O 3.500902 4.615583 2.342010 1.213149 0.000000 6 C 2.348950 3.527726 2.322232 1.490424 2.437753 7 H 3.342422 4.490757 3.296491 2.215747 2.793302 8 C 1.493912 2.438656 2.327550 2.350891 3.529250 9 H 2.216365 2.801734 3.280899 3.318425 4.459369 10 C 2.516060 2.938199 1.424802 2.514921 2.932929 11 C 3.070544 3.030333 2.445550 3.643183 4.089383 12 C 4.420771 4.261132 3.720304 4.833187 5.063040 13 C 5.161372 5.163453 4.221181 5.154286 5.146018 14 C 4.849155 5.108441 3.720155 4.424009 4.278711 15 C 3.659302 4.136117 2.444535 3.080586 3.067512 16 H 3.898555 4.573897 2.665651 2.873825 2.691704 17 H 5.760764 6.073394 4.591873 5.117362 4.804186 18 H 6.225322 6.155319 5.308233 6.217593 6.136488 19 H 5.109614 4.768081 4.592152 5.739417 6.011916 20 H 2.852008 2.606498 2.666903 3.873612 4.504634 21 C 2.953957 3.434438 3.370911 3.603948 4.504519 22 H 3.133971 3.256827 3.609337 4.194487 5.102432 23 C 2.946396 3.481622 3.722741 3.751631 4.778614 24 H 3.435228 3.686178 4.475986 4.638236 5.729636 25 O 3.729125 4.537165 4.200602 3.736634 4.557100 26 C 3.644862 4.634554 3.631547 2.945431 3.528144 27 C 3.403024 4.205360 3.291752 3.073176 3.680971 28 H 3.942008 4.724175 3.475358 3.268992 3.581174 29 H 4.534176 5.601644 4.327721 3.352282 3.612415 6 7 8 9 10 6 C 0.000000 7 H 1.083534 0.000000 8 C 1.410813 2.212439 0.000000 9 H 2.219134 2.648464 1.083666 0.000000 10 C 3.702401 4.631262 3.710564 4.616859 0.000000 11 C 4.709930 5.605912 4.453617 5.161296 1.399916 12 C 6.016241 6.903667 5.821656 6.546999 2.416836 13 C 6.466788 7.348130 6.478821 7.338139 2.796384 14 C 5.769719 6.628859 5.988728 6.961860 2.418037 15 C 4.390411 5.265207 4.668963 5.678718 1.400026 16 H 4.106184 4.909918 4.613342 5.683095 2.156320 17 H 6.462561 7.276424 6.802313 7.818266 3.400683 18 H 7.547826 8.418454 7.560466 8.409219 3.883437 19 H 6.851624 7.718704 6.538703 7.151071 3.399188 20 H 4.693997 5.543292 4.215684 4.724811 2.155471 21 C 3.130525 3.977031 2.746526 3.438474 4.262936 22 H 3.955877 4.897405 3.364912 4.010873 4.215313 23 C 2.746528 3.378680 2.121048 2.440519 4.909192 24 H 3.548015 4.084645 2.630504 2.516610 5.645293 25 O 2.515957 2.748813 2.547919 2.857582 5.482787 26 C 2.133010 2.466711 2.748890 3.460849 4.789287 27 C 2.795536 3.512296 3.070475 3.949722 4.161075 28 H 3.435078 4.145856 3.887137 4.859537 4.022417 29 H 2.632968 2.572099 3.574828 4.227080 5.438785 11 12 13 14 15 11 C 0.000000 12 C 1.396225 0.000000 13 C 2.425105 1.397811 0.000000 14 C 2.796931 2.417094 1.398193 0.000000 15 C 2.427406 2.794434 2.423560 1.395669 0.000000 16 H 3.408716 3.879395 3.408390 2.158085 1.085046 17 H 3.883994 3.404826 2.160214 1.087088 2.149844 18 H 3.409750 2.159550 1.087053 2.159659 3.408387 19 H 2.149267 1.087046 2.159637 3.404725 3.881466 20 H 1.084220 2.159407 3.409660 3.881130 3.407984 21 C 5.283630 6.357974 6.586055 5.801144 4.587449 22 H 5.075325 6.019982 6.239308 5.565972 4.514693 23 C 5.818089 7.052144 7.485891 6.803205 5.506714 24 H 6.382396 7.628002 8.182378 7.621063 6.367883 25 O 6.543264 7.798702 8.139211 7.312431 5.949435 26 C 6.019524 7.184602 7.339755 6.368445 5.010360 27 C 5.412764 6.439781 6.468765 5.465757 4.195890 28 H 5.349691 6.201044 6.003056 4.860297 3.698960 29 H 6.722500 7.851636 7.915827 6.857125 5.522572 16 17 18 19 20 16 H 0.000000 17 H 2.479192 0.000000 18 H 4.306764 2.491506 0.000000 19 H 4.966415 4.307148 2.491158 0.000000 20 H 4.301137 4.968188 4.308067 2.480022 0.000000 21 C 4.215929 6.330646 7.575777 7.220412 5.460620 22 H 4.301913 6.100995 7.167446 6.825337 5.278474 23 C 5.197840 7.436234 8.524847 7.838218 5.757655 24 H 6.159685 8.307179 9.209051 8.318037 6.174398 25 O 5.452214 7.859538 9.194228 8.652348 6.542065 26 C 4.359357 6.811278 8.373711 8.130383 6.219847 27 C 3.545535 5.854632 7.456628 7.411905 5.762355 28 H 2.881349 5.085433 6.926533 7.230816 5.890054 29 H 4.751740 7.202093 8.929870 8.828233 6.972035 21 22 23 24 25 21 C 0.000000 22 H 1.082222 0.000000 23 C 1.423635 2.234042 0.000000 24 H 2.258885 2.745252 1.081872 0.000000 25 O 2.272645 3.307462 1.374611 2.078524 0.000000 26 C 2.236414 3.293855 2.150919 3.156042 1.371702 27 C 1.375568 2.215174 2.229552 3.273280 2.270177 28 H 2.214481 2.714568 3.287650 4.314488 3.304285 29 H 3.275541 4.315094 3.161498 4.094800 2.085957 26 27 28 29 26 C 0.000000 27 C 1.424265 0.000000 28 H 2.233757 1.082442 0.000000 29 H 1.081786 2.253082 2.732711 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401128 1.378010 -0.379957 2 8 0 0.000783 2.407721 0.123089 3 7 0 -0.363070 0.199190 -0.564362 4 6 0 0.382372 -0.787228 -1.261527 5 8 0 -0.043434 -1.861922 -1.629566 6 6 0 1.779331 -0.271832 -1.326606 7 1 0 2.420012 -0.639570 -2.119287 8 6 0 1.782601 1.055371 -0.848157 9 1 0 2.378493 1.863698 -1.255406 10 6 0 -1.719923 0.042815 -0.158704 11 6 0 -2.651541 1.051322 -0.432136 12 6 0 -3.978848 0.892265 -0.029145 13 6 0 -4.383994 -0.271245 0.631141 14 6 0 -3.450646 -1.279079 0.892055 15 6 0 -2.118702 -1.123451 0.505278 16 1 0 -1.395975 -1.909692 0.697153 17 1 0 -3.756568 -2.189547 1.401193 18 1 0 -5.419527 -0.392817 0.938671 19 1 0 -4.697578 1.680383 -0.238827 20 1 0 -2.334983 1.954719 -0.941251 21 6 0 2.087854 0.218406 1.749864 22 1 0 1.487193 0.733363 2.488260 23 6 0 3.016425 0.832728 0.862677 24 1 0 3.530009 1.777589 0.980645 25 8 0 3.744913 -0.152326 0.239358 26 6 0 2.883332 -1.219662 0.233051 27 6 0 1.993648 -1.090588 1.337738 28 1 0 1.309772 -1.853899 1.686091 29 1 0 3.264328 -2.133340 -0.203177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9517410 0.3024393 0.2824721 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.3398959808 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.62D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999829 0.017851 -0.002108 0.004377 Ang= 2.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.467723967 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218173 0.005122806 -0.003660956 2 8 0.000569818 -0.002739868 0.001121262 3 7 0.001312860 -0.003897122 0.001749672 4 6 -0.002315394 0.012750078 0.000537001 5 8 0.000837053 -0.003237473 0.000378443 6 6 0.000034436 -0.005211802 -0.000174333 7 1 -0.000360353 0.000185781 0.000244443 8 6 -0.001818643 -0.001817083 0.000398147 9 1 -0.000334984 0.000091265 -0.001009336 10 6 0.000696413 -0.001094582 0.000455213 11 6 0.001447928 0.000936181 0.000763064 12 6 -0.000374344 0.001017944 -0.001074825 13 6 -0.001402758 -0.000026443 -0.000532407 14 6 -0.000846620 -0.000999454 0.000994075 15 6 0.001297683 -0.000718824 -0.000006174 16 1 -0.000054989 -0.000407559 0.000648023 17 1 -0.000200036 -0.000266448 0.000209993 18 1 -0.000367823 -0.000066715 -0.000168585 19 1 -0.000021539 0.000270915 -0.000289870 20 1 0.000279741 0.000405021 -0.000476141 21 6 -0.000128245 -0.000401904 -0.000949120 22 1 -0.000172775 -0.000846847 -0.000275513 23 6 -0.000163496 -0.000549840 0.000682487 24 1 0.000112231 0.000581327 -0.000043465 25 8 0.000890159 0.001041097 0.002392665 26 6 0.003684717 -0.000847383 -0.000120140 27 6 -0.001177849 0.001469330 -0.002061985 28 1 -0.000523865 -0.000526388 0.000212378 29 1 -0.001117499 -0.000216009 0.000055985 ------------------------------------------------------------------- Cartesian Forces: Max 0.012750078 RMS 0.001961542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098219 RMS 0.000718839 Search for a saddle point. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00294 0.01122 0.01207 0.01219 0.01460 Eigenvalues --- 0.01916 0.02012 0.02155 0.02177 0.02190 Eigenvalues --- 0.02197 0.02200 0.02211 0.02216 0.02220 Eigenvalues --- 0.02223 0.02286 0.02771 0.03407 0.03702 Eigenvalues --- 0.04117 0.04228 0.04493 0.04989 0.05416 Eigenvalues --- 0.06679 0.07087 0.07344 0.07687 0.08537 Eigenvalues --- 0.09088 0.09390 0.13009 0.14761 0.14886 Eigenvalues --- 0.15644 0.15819 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16550 0.21658 0.21999 Eigenvalues --- 0.22000 0.23497 0.24812 0.24946 0.24971 Eigenvalues --- 0.25007 0.30581 0.31799 0.34222 0.34787 Eigenvalues --- 0.35588 0.35595 0.35621 0.35935 0.35975 Eigenvalues --- 0.35995 0.36039 0.36142 0.36144 0.36187 Eigenvalues --- 0.36257 0.38505 0.41098 0.41650 0.42198 Eigenvalues --- 0.42605 0.42705 0.43425 0.44789 0.46686 Eigenvalues --- 0.47077 0.47241 0.47736 0.49245 1.00438 Eigenvalues --- 1.00719 Eigenvectors required to have negative eigenvalues: D49 D18 D17 D50 D51 1 -0.18202 0.17787 0.17698 -0.17642 -0.17365 D16 D39 D15 D30 D38 1 0.17359 -0.17326 0.17271 0.17246 -0.17196 RFO step: Lambda0=3.826616104D-03 Lambda=-1.73598921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06258278 RMS(Int)= 0.00115855 Iteration 2 RMS(Cart)= 0.00214018 RMS(Int)= 0.00043001 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00043000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29400 0.00088 0.00000 0.00045 0.00045 2.29445 R2 2.67756 -0.00110 0.00000 -0.00280 -0.00297 2.67459 R3 2.82308 0.00042 0.00000 0.00419 0.00384 2.82693 R4 2.68231 -0.00002 0.00000 0.00003 0.00026 2.68256 R5 2.69249 0.00054 0.00000 -0.00014 -0.00014 2.69235 R6 2.29252 0.00070 0.00000 0.00009 0.00009 2.29261 R7 2.81649 -0.00029 0.00000 -0.00063 -0.00031 2.81618 R8 2.04758 -0.00009 0.00000 0.00034 0.00034 2.04792 R9 2.66605 -0.00091 0.00000 -0.00399 -0.00408 2.66197 R10 4.03080 -0.00060 0.00000 0.02836 0.02839 4.05920 R11 2.04783 -0.00010 0.00000 0.00022 0.00022 2.04805 R12 4.00820 -0.00006 0.00000 0.03169 0.03161 4.03982 R13 2.64546 -0.00086 0.00000 -0.00156 -0.00156 2.64390 R14 2.64567 -0.00108 0.00000 -0.00203 -0.00203 2.64364 R15 2.63848 -0.00168 0.00000 -0.00145 -0.00145 2.63703 R16 2.04888 -0.00065 0.00000 0.00029 0.00029 2.04917 R17 2.64148 -0.00195 0.00000 -0.00153 -0.00153 2.63995 R18 2.05422 -0.00038 0.00000 -0.00024 -0.00024 2.05397 R19 2.64220 -0.00203 0.00000 -0.00169 -0.00169 2.64052 R20 2.05423 -0.00041 0.00000 -0.00026 -0.00026 2.05397 R21 2.63743 -0.00164 0.00000 -0.00125 -0.00125 2.63618 R22 2.05430 -0.00039 0.00000 -0.00026 -0.00026 2.05404 R23 2.05044 -0.00072 0.00000 0.00016 0.00016 2.05060 R24 2.04510 -0.00062 0.00000 -0.00079 -0.00079 2.04431 R25 2.69028 -0.00060 0.00000 -0.00325 -0.00317 2.68711 R26 2.59945 0.00037 0.00000 0.00344 0.00355 2.60299 R27 2.04444 -0.00012 0.00000 -0.00010 -0.00010 2.04434 R28 2.59764 -0.00122 0.00000 -0.00335 -0.00343 2.59421 R29 2.59214 0.00078 0.00000 -0.00033 -0.00028 2.59186 R30 2.69147 -0.00174 0.00000 -0.00569 -0.00570 2.68577 R31 2.04428 -0.00001 0.00000 0.00015 0.00015 2.04443 R32 2.04552 -0.00070 0.00000 -0.00071 -0.00071 2.04481 A1 2.19170 -0.00137 0.00000 -0.00443 -0.00589 2.18582 A2 2.23704 0.00022 0.00000 0.00408 0.00259 2.23963 A3 1.85280 0.00125 0.00000 0.00611 0.00402 1.85682 A4 1.93783 -0.00143 0.00000 0.00087 0.00102 1.93885 A5 2.17472 0.00047 0.00000 -0.00204 -0.00211 2.17261 A6 2.16965 0.00097 0.00000 0.00133 0.00125 2.17091 A7 2.18990 -0.00150 0.00000 -0.00162 -0.00464 2.18526 A8 1.84769 0.00133 0.00000 0.00553 0.00338 1.85108 A9 2.24218 0.00041 0.00000 0.00670 0.00362 2.24581 A10 2.05872 0.00107 0.00000 0.01297 0.01277 2.07148 A11 1.88880 -0.00036 0.00000 0.00262 0.00273 1.89153 A12 1.87500 -0.00095 0.00000 -0.01375 -0.01348 1.86151 A13 2.17244 -0.00041 0.00000 -0.00343 -0.00352 2.16892 A14 1.64895 -0.00010 0.00000 -0.00788 -0.00777 1.64118 A15 1.74047 0.00047 0.00000 0.00036 0.00001 1.74048 A16 1.88316 -0.00043 0.00000 -0.00250 -0.00253 1.88064 A17 2.05464 0.00038 0.00000 -0.00222 -0.00225 2.05239 A18 1.88368 0.00006 0.00000 0.00768 0.00778 1.89146 A19 2.18406 -0.00019 0.00000 0.00448 0.00452 2.18858 A20 1.74786 -0.00002 0.00000 -0.00331 -0.00355 1.74431 A21 1.63239 0.00033 0.00000 -0.00285 -0.00265 1.62974 A22 2.09332 0.00078 0.00000 0.00068 0.00067 2.09399 A23 2.09175 -0.00025 0.00000 -0.00074 -0.00074 2.09101 A24 2.09809 -0.00053 0.00000 0.00010 0.00009 2.09818 A25 2.08770 0.00010 0.00000 0.00038 0.00038 2.08808 A26 2.09171 -0.00028 0.00000 -0.00178 -0.00178 2.08993 A27 2.10367 0.00018 0.00000 0.00133 0.00133 2.10500 A28 2.10215 0.00010 0.00000 -0.00102 -0.00103 2.10112 A29 2.08320 0.00006 0.00000 0.00129 0.00129 2.08449 A30 2.09782 -0.00016 0.00000 -0.00030 -0.00030 2.09752 A31 2.08824 0.00009 0.00000 0.00101 0.00101 2.08924 A32 2.09767 -0.00004 0.00000 -0.00049 -0.00049 2.09718 A33 2.09728 -0.00005 0.00000 -0.00052 -0.00052 2.09676 A34 2.10014 0.00017 0.00000 -0.00063 -0.00064 2.09951 A35 2.09814 -0.00015 0.00000 -0.00030 -0.00030 2.09784 A36 2.08489 -0.00002 0.00000 0.00091 0.00091 2.08580 A37 2.08996 0.00007 0.00000 0.00005 0.00004 2.09000 A38 2.09182 -0.00031 0.00000 -0.00191 -0.00191 2.08991 A39 2.10118 0.00023 0.00000 0.00186 0.00186 2.10304 A40 2.19184 -0.00052 0.00000 -0.00163 -0.00161 2.19023 A41 2.23854 0.00001 0.00000 0.00065 0.00064 2.23918 A42 1.84273 0.00052 0.00000 0.00193 0.00188 1.84461 A43 1.74014 0.00006 0.00000 -0.01818 -0.01821 1.72193 A44 1.84671 0.00018 0.00000 0.00221 0.00240 1.84910 A45 1.58854 -0.00018 0.00000 0.00241 0.00220 1.59074 A46 2.23770 0.00030 0.00000 0.01044 0.01043 2.24812 A47 1.89550 -0.00074 0.00000 0.00004 -0.00002 1.89547 A48 2.00834 0.00032 0.00000 -0.00305 -0.00305 2.00529 A49 1.79960 0.00067 0.00000 0.00519 0.00515 1.80475 A50 1.55349 -0.00034 0.00000 -0.01204 -0.01209 1.54140 A51 1.77578 0.00052 0.00000 0.01434 0.01418 1.78996 A52 1.83666 0.00002 0.00000 -0.00568 -0.00556 1.83109 A53 1.89470 -0.00047 0.00000 -0.00191 -0.00186 1.89284 A54 2.02398 0.00016 0.00000 0.00203 0.00194 2.02592 A55 2.22599 0.00012 0.00000 0.00055 0.00062 2.22661 A56 1.85026 -0.00013 0.00000 -0.00002 -0.00016 1.85009 A57 2.23686 0.00014 0.00000 -0.00027 -0.00022 2.23664 A58 2.18997 -0.00007 0.00000 -0.00071 -0.00066 2.18930 D1 3.07405 -0.00024 0.00000 -0.01407 -0.01369 3.06037 D2 -0.02155 -0.00051 0.00000 -0.01787 -0.01762 -0.03916 D3 -0.12504 0.00158 0.00000 0.08683 0.08673 -0.03831 D4 3.06255 0.00131 0.00000 0.08303 0.08280 -3.13784 D5 3.11353 0.00155 0.00000 0.04326 0.04336 -3.12630 D6 -0.57727 0.00111 0.00000 0.04447 0.04456 -0.53271 D7 1.23907 0.00173 0.00000 0.04475 0.04511 1.28418 D8 0.03142 -0.00026 0.00000 -0.06077 -0.06082 -0.02939 D9 2.62381 -0.00071 0.00000 -0.05955 -0.05961 2.56420 D10 -1.84304 -0.00009 0.00000 -0.05928 -0.05906 -1.90210 D11 -3.05899 0.00086 0.00000 0.05053 0.05000 -3.00899 D12 0.16508 -0.00210 0.00000 -0.07803 -0.07794 0.08714 D13 0.03677 0.00111 0.00000 0.05420 0.05382 0.09059 D14 -3.02234 -0.00185 0.00000 -0.07435 -0.07413 -3.09647 D15 0.79711 -0.00097 0.00000 0.00381 0.00389 0.80100 D16 -2.35125 -0.00083 0.00000 0.00960 0.00968 -2.34157 D17 -2.29250 -0.00121 0.00000 -0.00045 -0.00053 -2.29303 D18 0.84232 -0.00107 0.00000 0.00534 0.00526 0.84758 D19 -2.72663 0.00149 0.00000 0.01985 0.01973 -2.70689 D20 -0.14117 0.00175 0.00000 0.03666 0.03674 -0.10443 D21 1.72351 0.00171 0.00000 0.03216 0.03200 1.75551 D22 0.50076 -0.00147 0.00000 -0.11335 -0.11365 0.38711 D23 3.08622 -0.00120 0.00000 -0.09654 -0.09664 2.98958 D24 -1.33229 -0.00124 0.00000 -0.10104 -0.10138 -1.43367 D25 0.06753 -0.00096 0.00000 0.01460 0.01458 0.08210 D26 -2.47356 -0.00070 0.00000 0.01620 0.01623 -2.45733 D27 2.03502 -0.00104 0.00000 0.02084 0.02080 2.05583 D28 2.60792 -0.00008 0.00000 0.03949 0.03940 2.64733 D29 0.06684 0.00018 0.00000 0.04108 0.04105 0.10789 D30 -1.70777 -0.00016 0.00000 0.04572 0.04563 -1.66214 D31 -1.88910 0.00000 0.00000 0.02874 0.02854 -1.86057 D32 1.85300 0.00027 0.00000 0.03034 0.03019 1.88318 D33 0.07839 -0.00007 0.00000 0.03498 0.03476 0.11316 D34 -2.70085 0.00121 0.00000 -0.03362 -0.03367 -2.73452 D35 -0.80270 0.00068 0.00000 -0.03739 -0.03755 -0.84025 D36 1.54575 0.00114 0.00000 -0.03151 -0.03159 1.51417 D37 1.46768 0.00036 0.00000 -0.04056 -0.04064 1.42705 D38 -2.91736 -0.00017 0.00000 -0.04434 -0.04452 -2.96187 D39 -0.56890 0.00029 0.00000 -0.03845 -0.03855 -0.60745 D40 -0.73345 0.00071 0.00000 -0.03496 -0.03492 -0.76838 D41 1.16469 0.00018 0.00000 -0.03874 -0.03880 1.12589 D42 -2.77004 0.00064 0.00000 -0.03285 -0.03283 -2.80287 D43 0.63117 0.00041 0.00000 -0.03894 -0.03893 0.59225 D44 -1.71587 -0.00007 0.00000 -0.04193 -0.04204 -1.75791 D45 2.53482 -0.00037 0.00000 -0.03986 -0.03994 2.49488 D46 -1.33593 0.00086 0.00000 -0.03731 -0.03718 -1.37310 D47 2.60021 0.00039 0.00000 -0.04030 -0.04028 2.55993 D48 0.56772 0.00008 0.00000 -0.03823 -0.03819 0.52954 D49 2.73692 0.00098 0.00000 -0.04049 -0.04042 2.69650 D50 0.38988 0.00050 0.00000 -0.04349 -0.04353 0.34635 D51 -1.64262 0.00020 0.00000 -0.04141 -0.04143 -1.68404 D52 -3.13932 0.00018 0.00000 0.00824 0.00824 -3.13108 D53 -0.01336 0.00011 0.00000 0.00371 0.00371 -0.00964 D54 0.00908 0.00004 0.00000 0.00243 0.00243 0.01150 D55 3.13504 -0.00003 0.00000 -0.00210 -0.00210 3.13294 D56 -3.13255 -0.00011 0.00000 -0.00079 -0.00078 -3.13334 D57 -0.01388 -0.00007 0.00000 -0.00097 -0.00097 -0.01485 D58 0.00225 0.00003 0.00000 0.00502 0.00502 0.00727 D59 3.12092 0.00007 0.00000 0.00484 0.00484 3.12575 D60 -0.01193 -0.00009 0.00000 -0.00745 -0.00745 -0.01939 D61 3.13580 -0.00005 0.00000 -0.00311 -0.00311 3.13269 D62 -3.13778 -0.00002 0.00000 -0.00287 -0.00286 -3.14064 D63 0.00995 0.00003 0.00000 0.00148 0.00148 0.01144 D64 0.00343 0.00007 0.00000 0.00500 0.00500 0.00843 D65 -3.13630 0.00007 0.00000 0.00377 0.00377 -3.13253 D66 3.13883 0.00002 0.00000 0.00063 0.00063 3.13946 D67 -0.00090 0.00002 0.00000 -0.00060 -0.00060 -0.00150 D68 0.00802 0.00001 0.00000 0.00252 0.00252 0.01054 D69 -3.13704 -0.00002 0.00000 -0.00278 -0.00278 -3.13982 D70 -3.13544 0.00001 0.00000 0.00375 0.00375 -3.13168 D71 0.00268 -0.00002 0.00000 -0.00154 -0.00154 0.00114 D72 -0.01084 -0.00006 0.00000 -0.00750 -0.00750 -0.01834 D73 -3.12938 -0.00008 0.00000 -0.00726 -0.00726 -3.13664 D74 3.13421 -0.00003 0.00000 -0.00224 -0.00224 3.13196 D75 0.01566 -0.00006 0.00000 -0.00200 -0.00200 0.01366 D76 -1.67008 -0.00010 0.00000 0.01046 0.01030 -1.65978 D77 0.40861 0.00041 0.00000 0.00210 0.00204 0.41065 D78 2.96568 0.00022 0.00000 0.01424 0.01431 2.97999 D79 1.32951 -0.00001 0.00000 0.01717 0.01695 1.34646 D80 -2.87498 0.00050 0.00000 0.00882 0.00869 -2.86630 D81 -0.31791 0.00031 0.00000 0.02095 0.02096 -0.29695 D82 3.00991 -0.00052 0.00000 -0.01152 -0.01164 2.99827 D83 -0.01707 0.00008 0.00000 -0.00212 -0.00215 -0.01922 D84 0.01543 -0.00056 0.00000 -0.01823 -0.01829 -0.00287 D85 -3.01156 0.00004 0.00000 -0.00883 -0.00881 -3.02037 D86 -1.26686 0.00009 0.00000 0.00469 0.00476 -1.26210 D87 0.48882 0.00002 0.00000 -0.01372 -0.01376 0.47506 D88 3.13128 -0.00008 0.00000 0.00154 0.00151 3.13279 D89 1.30346 -0.00017 0.00000 0.01275 0.01257 1.31603 D90 -0.47782 -0.00058 0.00000 0.00180 0.00177 -0.47606 D91 -3.12111 -0.00030 0.00000 0.00060 0.00050 -3.12061 D92 -1.32993 0.00074 0.00000 0.01825 0.01841 -1.31152 D93 1.70102 0.00018 0.00000 0.00920 0.00929 1.71031 D94 0.29204 0.00045 0.00000 0.00981 0.00983 0.30187 D95 -2.96019 -0.00011 0.00000 0.00076 0.00071 -2.95948 D96 2.86094 0.00011 0.00000 0.01159 0.01162 2.87256 D97 -0.39130 -0.00045 0.00000 0.00255 0.00250 -0.38879 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.288618 0.001800 NO RMS Displacement 0.061959 0.001200 NO Predicted change in Energy=-3.645969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033373 0.122981 0.016411 2 8 0 0.059151 0.216694 1.226685 3 7 0 1.171216 0.022536 -0.819284 4 6 0 0.794487 -0.179369 -2.172960 5 8 0 1.558347 -0.429399 -3.081726 6 6 0 -0.692384 -0.084395 -2.205630 7 1 0 -1.228516 -0.588652 -3.001071 8 6 0 -1.159415 0.027958 -0.881409 9 1 0 -2.048157 -0.450330 -0.486489 10 6 0 2.518052 0.063178 -0.356424 11 6 0 2.897321 -0.692737 0.758120 12 6 0 4.215397 -0.637879 1.213059 13 6 0 5.160140 0.147980 0.548604 14 6 0 4.778369 0.890433 -0.571872 15 6 0 3.457702 0.859208 -1.020100 16 1 0 3.158641 1.430892 -1.892599 17 1 0 5.507242 1.503287 -1.095916 18 1 0 6.187756 0.181411 0.901123 19 1 0 4.504402 -1.220038 2.084238 20 1 0 2.160860 -1.300846 1.271636 21 6 0 -0.916005 2.757085 -0.884489 22 1 0 -0.519439 3.184673 0.026663 23 6 0 -2.084764 1.952642 -0.978459 24 1 0 -2.933182 1.908624 -0.308700 25 8 0 -2.386050 1.771293 -2.305452 26 6 0 -1.168035 1.882504 -2.926125 27 6 0 -0.332359 2.713166 -2.131398 28 1 0 0.625992 3.113254 -2.435298 29 1 0 -1.173409 1.790430 -4.004052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214171 0.000000 3 N 1.415331 2.336745 0.000000 4 C 2.337532 3.500739 1.419552 0.000000 5 O 3.497016 4.607324 2.339393 1.213199 0.000000 6 C 2.346742 3.526507 2.325166 1.490260 2.439746 7 H 3.347235 4.492282 3.300373 2.223920 2.792574 8 C 1.495947 2.442251 2.331466 2.351345 3.526585 9 H 2.216836 2.796540 3.270890 3.316358 4.443260 10 C 2.513207 2.928480 1.424730 2.515811 2.931030 11 C 3.068831 3.016924 2.445252 3.643719 4.075122 12 C 4.415902 4.243214 3.719355 4.835078 5.054558 13 C 5.154376 5.146320 4.218811 5.154900 5.146414 14 C 4.842525 5.095072 3.718334 4.424848 4.290673 15 C 3.652727 4.124442 2.443023 3.082278 3.085184 16 H 3.888734 4.561913 2.661828 2.874154 2.726838 17 H 5.753760 6.060651 4.590236 5.118731 4.824157 18 H 6.217922 6.137348 5.305724 6.218319 6.137394 19 H 5.105850 4.749722 4.591793 5.741968 5.999295 20 H 2.851152 2.592707 2.665085 3.871682 4.480424 21 C 2.941335 3.444064 3.440713 3.634378 4.593903 22 H 3.111216 3.253262 3.684162 4.228654 5.200076 23 C 2.970511 3.531649 3.788410 3.776557 4.834263 24 H 3.477739 3.764849 4.545779 4.661619 5.773201 25 O 3.736521 4.568564 4.233319 3.733423 4.583002 26 C 3.632882 4.639693 3.656550 2.944499 3.578026 27 C 3.384657 4.202663 3.349906 3.104555 3.788615 28 H 3.912009 4.703349 3.530058 3.307352 3.719885 29 H 4.516728 5.599684 4.331912 3.332510 3.638793 6 7 8 9 10 6 C 0.000000 7 H 1.083715 0.000000 8 C 1.408652 2.208608 0.000000 9 H 2.219791 2.648408 1.083782 0.000000 10 C 3.707862 4.632042 3.714918 4.596832 0.000000 11 C 4.694665 5.582552 4.434475 5.105445 1.399093 12 C 6.006671 6.884584 5.806784 6.492746 2.415727 13 C 6.472391 7.345594 6.480442 7.306773 2.794083 14 C 5.792115 6.646155 6.008075 6.957471 2.416569 15 C 4.418041 5.289724 4.693398 5.684551 1.398954 16 H 4.150238 4.955241 4.651488 5.711995 2.154259 17 H 6.495195 7.305905 6.831319 7.827648 3.399415 18 H 7.553734 8.415534 7.561871 8.375848 3.880996 19 H 6.833685 7.689303 6.513938 7.080757 3.398392 20 H 4.659628 5.500101 4.174392 4.640065 2.153770 21 C 3.141565 3.971339 2.739962 3.424571 4.396446 22 H 3.962303 4.889575 3.346492 3.976625 4.372280 23 C 2.755756 3.358912 2.137778 2.453090 5.014271 24 H 3.548470 4.048596 2.647857 2.525776 5.755337 25 O 2.514368 2.719027 2.563541 2.891091 5.546763 26 C 2.148034 2.473032 2.760485 3.488346 4.847737 27 C 2.821608 3.530074 3.075196 3.956942 4.277594 28 H 3.466385 4.178924 3.888611 4.862927 4.147840 29 H 2.642097 2.582448 3.585721 4.261389 5.469504 11 12 13 14 15 11 C 0.000000 12 C 1.395458 0.000000 13 C 2.423025 1.397002 0.000000 14 C 2.795290 2.416330 1.397301 0.000000 15 C 2.425825 2.793272 2.421771 1.395008 0.000000 16 H 3.406523 3.878358 3.407541 2.158689 1.085133 17 H 3.882223 3.403648 2.159116 1.086953 2.149697 18 H 3.407572 2.158411 1.086914 2.158425 3.406421 19 H 2.149266 1.086917 2.158620 3.403538 3.880176 20 H 1.084375 2.159648 3.408453 3.879636 3.405831 21 C 5.398231 6.500521 6.766146 6.000668 4.769658 22 H 5.219539 6.199848 6.461543 5.804184 4.724527 23 C 5.902111 7.155807 7.620850 6.956737 5.649448 24 H 6.473018 7.739678 8.326866 7.782930 6.515425 25 O 6.585661 7.858952 8.229566 7.423619 6.052558 26 C 6.060747 7.243378 7.424831 6.471974 5.106615 27 C 5.511835 6.564829 6.627981 5.645709 4.363107 28 H 5.462823 6.345497 6.185065 5.065129 3.886141 29 H 6.739083 7.883791 7.971083 6.929179 5.587337 16 17 18 19 20 16 H 0.000000 17 H 2.481103 0.000000 18 H 4.305999 2.489703 0.000000 19 H 4.965254 4.305296 2.489478 0.000000 20 H 4.297713 4.966561 4.307001 2.481742 0.000000 21 C 4.402024 6.547886 7.764402 7.349264 5.530170 22 H 4.504174 6.356739 7.400725 6.991000 5.371577 23 C 5.348006 7.606199 8.666295 7.928627 5.802881 24 H 6.312469 8.486740 9.361541 8.416196 6.224743 25 O 5.570450 7.989922 9.290855 8.700332 6.550418 26 C 4.471270 6.932013 8.464586 8.179613 6.231890 27 C 3.726705 6.052848 7.623508 7.525686 5.823149 28 H 3.088556 5.311548 7.117628 7.365168 5.965019 29 H 4.832614 7.291831 8.990909 8.852556 6.964640 21 22 23 24 25 21 C 0.000000 22 H 1.081801 0.000000 23 C 1.421955 2.231235 0.000000 24 H 2.262835 2.750804 1.081817 0.000000 25 O 2.269791 3.304639 1.372797 2.074905 0.000000 26 C 2.235327 3.291698 2.153767 3.157109 1.371554 27 C 1.377444 2.216877 2.231274 3.276247 2.266068 28 H 2.215766 2.716315 3.289011 4.317554 3.300017 29 H 3.276026 4.314887 3.164030 4.094679 2.087128 26 27 28 29 26 C 0.000000 27 C 1.421247 0.000000 28 H 2.230289 1.082064 0.000000 29 H 1.081865 2.250697 2.729230 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389527 1.325182 -0.357527 2 8 0 -0.019404 2.377680 0.088831 3 7 0 -0.384606 0.151646 -0.520905 4 6 0 0.363524 -0.868106 -1.165526 5 8 0 -0.084800 -1.928122 -1.549224 6 6 0 1.746291 -0.332913 -1.315184 7 1 0 2.373562 -0.726311 -2.106517 8 6 0 1.750217 1.011310 -0.894056 9 1 0 2.301102 1.815795 -1.367251 10 6 0 -1.751593 0.027454 -0.139096 11 6 0 -2.663667 1.036142 -0.467928 12 6 0 -3.998308 0.913147 -0.079462 13 6 0 -4.430926 -0.219908 0.613823 14 6 0 -3.517988 -1.230054 0.927830 15 6 0 -2.177283 -1.105067 0.563229 16 1 0 -1.466410 -1.889579 0.801375 17 1 0 -3.846232 -2.115816 1.465554 18 1 0 -5.473089 -0.315749 0.907237 19 1 0 -4.702273 1.702663 -0.329434 20 1 0 -2.323782 1.914460 -1.005427 21 6 0 2.221627 0.332057 1.718181 22 1 0 1.662312 0.900149 2.449435 23 6 0 3.109069 0.878745 0.750950 24 1 0 3.640413 1.820797 0.774189 25 8 0 3.784999 -0.151178 0.145189 26 6 0 2.919073 -1.208946 0.256822 27 6 0 2.103184 -1.003428 1.402262 28 1 0 1.438626 -1.737224 1.839032 29 1 0 3.265167 -2.151431 -0.146132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9691382 0.2958730 0.2761285 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1287.2015040148 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999754 0.021679 -0.004493 0.000933 Ang= 2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.467453272 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390992 -0.007687489 -0.001487569 2 8 -0.000621417 0.001605345 0.000620246 3 7 0.000404138 0.003694596 0.000358500 4 6 -0.002744772 -0.004203635 0.002793660 5 8 0.000403408 0.003008764 -0.000768429 6 6 0.000463890 -0.001058200 0.001897835 7 1 0.001116303 0.000081230 -0.000039298 8 6 0.000677888 0.000596533 -0.001704601 9 1 -0.000420448 0.000711954 -0.001003881 10 6 0.000220220 0.000829820 -0.000078458 11 6 0.000308662 0.000480215 0.001321205 12 6 -0.000137442 0.000297563 -0.001188172 13 6 -0.000570638 0.000095365 -0.000205695 14 6 -0.000609880 -0.000338409 0.000712527 15 6 0.001332304 -0.000682484 -0.000712391 16 1 0.000085377 -0.000286910 0.000554076 17 1 -0.000162762 -0.000227297 0.000104834 18 1 -0.000251693 -0.000018830 -0.000105267 19 1 -0.000094409 0.000191996 -0.000224403 20 1 0.000517533 0.000410454 -0.000368674 21 6 -0.001346697 0.000344741 -0.000766426 22 1 -0.000134617 -0.000326570 -0.000136401 23 6 0.000292566 0.000975702 -0.000754245 24 1 0.000596698 0.000603750 0.000399983 25 8 -0.000030959 0.000427743 0.002595898 26 6 0.001745939 0.002119740 -0.000877041 27 6 0.000003859 -0.000681856 -0.001446928 28 1 -0.000050029 -0.000569620 0.000385232 29 1 -0.001384013 -0.000394212 0.000123886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007687489 RMS 0.001391094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339076 RMS 0.000623626 Search for a saddle point. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00150 0.01114 0.01184 0.01212 0.01460 Eigenvalues --- 0.01915 0.02016 0.02166 0.02177 0.02191 Eigenvalues --- 0.02198 0.02211 0.02216 0.02219 0.02221 Eigenvalues --- 0.02223 0.02764 0.03298 0.03462 0.03756 Eigenvalues --- 0.04088 0.04334 0.04495 0.05026 0.05427 Eigenvalues --- 0.06678 0.07105 0.07536 0.07721 0.08533 Eigenvalues --- 0.09081 0.09392 0.12997 0.14757 0.14874 Eigenvalues --- 0.15647 0.15822 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16543 0.21648 0.21999 Eigenvalues --- 0.22003 0.23498 0.24930 0.24963 0.25001 Eigenvalues --- 0.25021 0.30676 0.31809 0.34215 0.34791 Eigenvalues --- 0.35588 0.35595 0.35622 0.35935 0.35975 Eigenvalues --- 0.35995 0.36053 0.36142 0.36145 0.36187 Eigenvalues --- 0.36267 0.38503 0.41107 0.41654 0.42199 Eigenvalues --- 0.42612 0.42705 0.43540 0.44810 0.46686 Eigenvalues --- 0.47081 0.47241 0.47781 0.49244 1.00447 Eigenvalues --- 1.00720 Eigenvectors required to have negative eigenvalues: D49 D50 D30 D51 D43 1 -0.19294 -0.19122 0.18883 -0.18790 -0.18184 D44 D38 D45 D46 D47 1 -0.18012 -0.17846 -0.17681 -0.17625 -0.17453 RFO step: Lambda0=3.509596350D-03 Lambda=-8.61719422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04386216 RMS(Int)= 0.00059687 Iteration 2 RMS(Cart)= 0.00092380 RMS(Int)= 0.00011013 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00011013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29445 0.00073 0.00000 0.00066 0.00066 2.29511 R2 2.67459 -0.00067 0.00000 -0.00246 -0.00242 2.67217 R3 2.82693 -0.00027 0.00000 0.00061 0.00071 2.82764 R4 2.68256 -0.00028 0.00000 -0.00108 -0.00116 2.68141 R5 2.69235 0.00056 0.00000 0.00117 0.00117 2.69352 R6 2.29261 0.00021 0.00000 0.00009 0.00009 2.29270 R7 2.81618 -0.00135 0.00000 -0.00443 -0.00452 2.81166 R8 2.04792 -0.00056 0.00000 -0.00157 -0.00157 2.04636 R9 2.66197 -0.00234 0.00000 -0.00601 -0.00604 2.65593 R10 4.05920 0.00112 0.00000 0.02797 0.02797 4.08717 R11 2.04805 -0.00034 0.00000 -0.00102 -0.00102 2.04703 R12 4.03982 0.00147 0.00000 0.03330 0.03327 4.07308 R13 2.64390 -0.00023 0.00000 -0.00108 -0.00107 2.64283 R14 2.64364 -0.00005 0.00000 -0.00085 -0.00085 2.64279 R15 2.63703 -0.00100 0.00000 -0.00260 -0.00260 2.63443 R16 2.04917 -0.00076 0.00000 -0.00203 -0.00203 2.04714 R17 2.63995 -0.00106 0.00000 -0.00285 -0.00286 2.63710 R18 2.05397 -0.00031 0.00000 -0.00109 -0.00109 2.05289 R19 2.64052 -0.00124 0.00000 -0.00324 -0.00324 2.63727 R20 2.05397 -0.00027 0.00000 -0.00100 -0.00100 2.05297 R21 2.63618 -0.00102 0.00000 -0.00258 -0.00258 2.63360 R22 2.05404 -0.00029 0.00000 -0.00104 -0.00104 2.05300 R23 2.05060 -0.00062 0.00000 -0.00173 -0.00173 2.04887 R24 2.04431 -0.00029 0.00000 -0.00119 -0.00119 2.04312 R25 2.68711 -0.00111 0.00000 -0.00428 -0.00424 2.68287 R26 2.60299 0.00018 0.00000 0.00141 0.00146 2.60446 R27 2.04434 -0.00024 0.00000 -0.00087 -0.00087 2.04347 R28 2.59421 -0.00141 0.00000 -0.00376 -0.00379 2.59042 R29 2.59186 0.00050 0.00000 0.00030 0.00035 2.59221 R30 2.68577 -0.00141 0.00000 -0.00414 -0.00416 2.68160 R31 2.04443 -0.00008 0.00000 -0.00038 -0.00038 2.04405 R32 2.04481 -0.00036 0.00000 -0.00135 -0.00135 2.04346 A1 2.18582 0.00051 0.00000 0.00091 0.00017 2.18599 A2 2.23963 -0.00093 0.00000 -0.00194 -0.00266 2.23697 A3 1.85682 0.00051 0.00000 0.00378 0.00318 1.86000 A4 1.93885 -0.00140 0.00000 -0.00707 -0.00714 1.93170 A5 2.17261 0.00143 0.00000 0.00553 0.00554 2.17814 A6 2.17091 -0.00003 0.00000 0.00112 0.00113 2.17204 A7 2.18526 -0.00042 0.00000 -0.00190 -0.00194 2.18332 A8 1.85108 0.00083 0.00000 0.00237 0.00199 1.85307 A9 2.24581 -0.00033 0.00000 0.00093 0.00088 2.24669 A10 2.07148 0.00030 0.00000 0.01010 0.00995 2.08143 A11 1.89153 0.00003 0.00000 0.00025 0.00007 1.89161 A12 1.86151 -0.00091 0.00000 -0.01799 -0.01778 1.84374 A13 2.16892 0.00007 0.00000 0.00417 0.00414 2.17306 A14 1.64118 -0.00010 0.00000 -0.00616 -0.00609 1.63509 A15 1.74048 0.00027 0.00000 -0.00174 -0.00194 1.73853 A16 1.88064 -0.00001 0.00000 -0.00289 -0.00278 1.87786 A17 2.05239 0.00016 0.00000 -0.00048 -0.00055 2.05184 A18 1.89146 -0.00035 0.00000 0.00328 0.00330 1.89476 A19 2.18858 -0.00016 0.00000 0.00433 0.00427 2.19285 A20 1.74431 0.00013 0.00000 -0.00173 -0.00189 1.74242 A21 1.62974 0.00018 0.00000 -0.00235 -0.00221 1.62753 A22 2.09399 0.00039 0.00000 0.00147 0.00147 2.09546 A23 2.09101 0.00008 0.00000 -0.00004 -0.00004 2.09097 A24 2.09818 -0.00047 0.00000 -0.00144 -0.00144 2.09674 A25 2.08808 -0.00011 0.00000 -0.00009 -0.00009 2.08799 A26 2.08993 0.00005 0.00000 -0.00032 -0.00032 2.08961 A27 2.10500 0.00006 0.00000 0.00048 0.00048 2.10548 A28 2.10112 0.00036 0.00000 0.00097 0.00097 2.10210 A29 2.08449 -0.00018 0.00000 -0.00021 -0.00021 2.08428 A30 2.09752 -0.00018 0.00000 -0.00074 -0.00074 2.09678 A31 2.08924 -0.00004 0.00000 -0.00026 -0.00026 2.08898 A32 2.09718 0.00003 0.00000 0.00018 0.00018 2.09736 A33 2.09676 0.00001 0.00000 0.00008 0.00008 2.09684 A34 2.09951 0.00013 0.00000 0.00012 0.00012 2.09962 A35 2.09784 -0.00008 0.00000 -0.00039 -0.00039 2.09745 A36 2.08580 -0.00005 0.00000 0.00030 0.00030 2.08610 A37 2.09000 0.00013 0.00000 0.00079 0.00079 2.09079 A38 2.08991 -0.00014 0.00000 -0.00125 -0.00125 2.08866 A39 2.10304 0.00001 0.00000 0.00052 0.00052 2.10356 A40 2.19023 -0.00027 0.00000 -0.00206 -0.00209 2.18814 A41 2.23918 0.00003 0.00000 0.00037 0.00032 2.23950 A42 1.84461 0.00020 0.00000 0.00007 0.00007 1.84469 A43 1.72193 -0.00004 0.00000 -0.00869 -0.00868 1.71324 A44 1.84910 0.00031 0.00000 0.00385 0.00393 1.85303 A45 1.59074 -0.00010 0.00000 0.00161 0.00147 1.59221 A46 2.24812 -0.00013 0.00000 0.00398 0.00398 2.25210 A47 1.89547 -0.00006 0.00000 -0.00066 -0.00067 1.89480 A48 2.00529 0.00008 0.00000 -0.00173 -0.00170 2.00359 A49 1.80475 0.00021 0.00000 0.00361 0.00360 1.80834 A50 1.54140 -0.00006 0.00000 -0.00709 -0.00713 1.53428 A51 1.78996 -0.00026 0.00000 0.00405 0.00395 1.79391 A52 1.83109 0.00001 0.00000 -0.00413 -0.00404 1.82706 A53 1.89284 -0.00020 0.00000 -0.00138 -0.00137 1.89147 A54 2.02592 -0.00003 0.00000 0.00143 0.00138 2.02730 A55 2.22661 0.00036 0.00000 0.00315 0.00319 2.22980 A56 1.85009 -0.00015 0.00000 0.00148 0.00144 1.85153 A57 2.23664 -0.00003 0.00000 -0.00132 -0.00130 2.23534 A58 2.18930 0.00017 0.00000 -0.00013 -0.00011 2.18919 D1 3.06037 0.00035 0.00000 0.02199 0.02221 3.08257 D2 -0.03916 0.00045 0.00000 0.03285 0.03296 -0.00620 D3 -0.03831 -0.00173 0.00000 -0.04209 -0.04198 -0.08029 D4 -3.13784 -0.00163 0.00000 -0.03123 -0.03122 3.11413 D5 -3.12630 -0.00066 0.00000 -0.04477 -0.04470 3.11219 D6 -0.53271 -0.00073 0.00000 -0.04188 -0.04182 -0.57454 D7 1.28418 -0.00065 0.00000 -0.04294 -0.04273 1.24145 D8 -0.02939 0.00155 0.00000 0.02204 0.02208 -0.00731 D9 2.56420 0.00149 0.00000 0.02493 0.02495 2.58915 D10 -1.90210 0.00156 0.00000 0.02387 0.02404 -1.87805 D11 -3.00899 -0.00064 0.00000 0.01443 0.01432 -2.99467 D12 0.08714 0.00127 0.00000 0.04497 0.04487 0.13201 D13 0.09059 -0.00070 0.00000 0.00371 0.00373 0.09432 D14 -3.09647 0.00120 0.00000 0.03425 0.03429 -3.06218 D15 0.80100 -0.00093 0.00000 -0.02757 -0.02753 0.77347 D16 -2.34157 -0.00107 0.00000 -0.03252 -0.03249 -2.37407 D17 -2.29303 -0.00079 0.00000 -0.01512 -0.01515 -2.30818 D18 0.84758 -0.00093 0.00000 -0.02008 -0.02012 0.82746 D19 -2.70689 -0.00096 0.00000 -0.05448 -0.05462 -2.76151 D20 -0.10443 -0.00031 0.00000 -0.03023 -0.03027 -0.13470 D21 1.75551 -0.00038 0.00000 -0.03993 -0.04009 1.71542 D22 0.38711 0.00104 0.00000 -0.02261 -0.02267 0.36444 D23 2.98958 0.00168 0.00000 0.00164 0.00168 2.99126 D24 -1.43367 0.00161 0.00000 -0.00806 -0.00814 -1.44181 D25 0.08210 -0.00080 0.00000 0.00487 0.00488 0.08698 D26 -2.45733 -0.00086 0.00000 0.00390 0.00392 -2.45341 D27 2.05583 -0.00114 0.00000 0.00681 0.00680 2.06263 D28 2.64733 -0.00002 0.00000 0.03296 0.03294 2.68026 D29 0.10789 -0.00008 0.00000 0.03199 0.03198 0.13987 D30 -1.66214 -0.00036 0.00000 0.03490 0.03486 -1.62728 D31 -1.86057 0.00007 0.00000 0.02530 0.02519 -1.83538 D32 1.88318 0.00001 0.00000 0.02433 0.02423 1.90742 D33 0.11316 -0.00026 0.00000 0.02724 0.02711 0.14027 D34 -2.73452 0.00077 0.00000 -0.02137 -0.02133 -2.75585 D35 -0.84025 0.00055 0.00000 -0.02420 -0.02419 -0.86445 D36 1.51417 0.00083 0.00000 -0.02044 -0.02040 1.49377 D37 1.42705 0.00074 0.00000 -0.02503 -0.02509 1.40195 D38 -2.96187 0.00051 0.00000 -0.02786 -0.02795 -2.98983 D39 -0.60745 0.00079 0.00000 -0.02409 -0.02416 -0.63161 D40 -0.76838 0.00063 0.00000 -0.02737 -0.02740 -0.79578 D41 1.12589 0.00040 0.00000 -0.03020 -0.03026 1.09563 D42 -2.80287 0.00068 0.00000 -0.02643 -0.02647 -2.82934 D43 0.59225 0.00041 0.00000 -0.03209 -0.03206 0.56019 D44 -1.75791 0.00043 0.00000 -0.03379 -0.03379 -1.79169 D45 2.49488 0.00033 0.00000 -0.03313 -0.03313 2.46175 D46 -1.37310 0.00047 0.00000 -0.02923 -0.02925 -1.40235 D47 2.55993 0.00050 0.00000 -0.03093 -0.03098 2.52895 D48 0.52954 0.00039 0.00000 -0.03027 -0.03032 0.49921 D49 2.69650 0.00056 0.00000 -0.03274 -0.03271 2.66379 D50 0.34635 0.00058 0.00000 -0.03444 -0.03444 0.31191 D51 -1.68404 0.00048 0.00000 -0.03378 -0.03379 -1.71783 D52 -3.13108 -0.00019 0.00000 -0.00636 -0.00636 -3.13744 D53 -0.00964 -0.00008 0.00000 -0.00233 -0.00233 -0.01197 D54 0.01150 -0.00006 0.00000 -0.00138 -0.00138 0.01012 D55 3.13294 0.00006 0.00000 0.00265 0.00265 3.13559 D56 -3.13334 0.00006 0.00000 0.00245 0.00245 -3.13089 D57 -0.01485 0.00013 0.00000 0.00555 0.00554 -0.00931 D58 0.00727 -0.00007 0.00000 -0.00252 -0.00252 0.00475 D59 3.12575 0.00000 0.00000 0.00058 0.00058 3.12633 D60 -0.01939 0.00014 0.00000 0.00394 0.00394 -0.01544 D61 3.13269 0.00005 0.00000 0.00099 0.00099 3.13369 D62 -3.14064 0.00002 0.00000 -0.00012 -0.00012 -3.14076 D63 0.01144 -0.00007 0.00000 -0.00307 -0.00307 0.00837 D64 0.00843 -0.00009 0.00000 -0.00259 -0.00259 0.00584 D65 -3.13253 -0.00005 0.00000 -0.00113 -0.00113 -3.13366 D66 3.13946 0.00000 0.00000 0.00038 0.00038 3.13984 D67 -0.00150 0.00004 0.00000 0.00184 0.00184 0.00034 D68 0.01054 -0.00004 0.00000 -0.00134 -0.00134 0.00920 D69 -3.13982 0.00007 0.00000 0.00272 0.00272 -3.13710 D70 -3.13168 -0.00008 0.00000 -0.00280 -0.00280 -3.13448 D71 0.00114 0.00003 0.00000 0.00126 0.00126 0.00240 D72 -0.01834 0.00012 0.00000 0.00388 0.00388 -0.01446 D73 -3.13664 0.00005 0.00000 0.00078 0.00078 -3.13586 D74 3.13196 0.00002 0.00000 -0.00015 -0.00015 3.13181 D75 0.01366 -0.00006 0.00000 -0.00325 -0.00325 0.01041 D76 -1.65978 -0.00012 0.00000 0.00760 0.00749 -1.65229 D77 0.41065 0.00021 0.00000 0.00683 0.00682 0.41746 D78 2.97999 0.00002 0.00000 0.00902 0.00906 2.98906 D79 1.34646 -0.00039 0.00000 -0.00421 -0.00434 1.34212 D80 -2.86630 -0.00006 0.00000 -0.00498 -0.00502 -2.87131 D81 -0.29695 -0.00025 0.00000 -0.00278 -0.00277 -0.29972 D82 2.99827 -0.00013 0.00000 -0.00533 -0.00539 2.99289 D83 -0.01922 -0.00006 0.00000 -0.00562 -0.00563 -0.02485 D84 -0.00287 0.00018 0.00000 0.00717 0.00716 0.00430 D85 -3.02037 0.00025 0.00000 0.00688 0.00692 -3.01344 D86 -1.26210 0.00015 0.00000 0.00616 0.00620 -1.25591 D87 0.47506 0.00007 0.00000 -0.00252 -0.00254 0.47253 D88 3.13279 -0.00017 0.00000 0.00137 0.00139 3.13417 D89 1.31603 -0.00027 0.00000 0.00928 0.00917 1.32519 D90 -0.47606 0.00002 0.00000 0.00745 0.00744 -0.46862 D91 -3.12061 -0.00030 0.00000 0.00127 0.00123 -3.11938 D92 -1.31152 -0.00011 0.00000 -0.00346 -0.00335 -1.31488 D93 1.71031 -0.00019 0.00000 -0.00329 -0.00323 1.70708 D94 0.30187 -0.00030 0.00000 -0.01005 -0.01003 0.29184 D95 -2.95948 -0.00039 0.00000 -0.00989 -0.00991 -2.96939 D96 2.87256 -0.00011 0.00000 -0.00385 -0.00381 2.86875 D97 -0.38879 -0.00019 0.00000 -0.00368 -0.00369 -0.39248 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.202337 0.001800 NO RMS Displacement 0.043994 0.001200 NO Predicted change in Energy=-1.182913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014431 0.077817 0.008648 2 8 0 0.034798 0.204779 1.216340 3 7 0 1.155367 -0.003002 -0.822780 4 6 0 0.777263 -0.225626 -2.172173 5 8 0 1.542916 -0.480425 -3.078162 6 6 0 -0.704918 -0.102232 -2.213004 7 1 0 -1.252438 -0.565816 -3.024146 8 6 0 -1.177067 0.006912 -0.893732 9 1 0 -2.074120 -0.458567 -0.503815 10 6 0 2.503043 0.060269 -0.363013 11 6 0 2.891440 -0.662146 0.769742 12 6 0 4.210685 -0.589850 1.214518 13 6 0 5.147389 0.182718 0.526681 14 6 0 4.757229 0.892493 -0.609828 15 6 0 3.436626 0.840925 -1.052076 16 1 0 3.130710 1.386643 -1.937588 17 1 0 5.480915 1.493077 -1.153748 18 1 0 6.176024 0.230039 0.872944 19 1 0 4.506864 -1.146570 2.099096 20 1 0 2.161538 -1.260294 1.301721 21 6 0 -0.904645 2.736943 -0.840589 22 1 0 -0.528398 3.132937 0.092448 23 6 0 -2.083786 1.960040 -0.987677 24 1 0 -2.955836 1.918241 -0.349618 25 8 0 -2.342272 1.808094 -2.325272 26 6 0 -1.103788 1.907143 -2.906666 27 6 0 -0.277678 2.698838 -2.067353 28 1 0 0.700848 3.077983 -2.328226 29 1 0 -1.076409 1.835221 -3.985589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214518 0.000000 3 N 1.414051 2.335992 0.000000 4 C 2.330230 3.495501 1.418939 0.000000 5 O 3.489455 4.602898 2.337707 1.213244 0.000000 6 C 2.342140 3.521624 2.324485 1.487869 2.438091 7 H 3.349188 4.498057 3.310634 2.227391 2.797179 8 C 1.496324 2.441347 2.333534 2.346889 3.522433 9 H 2.216387 2.801160 3.277020 3.311806 4.439671 10 C 2.516273 2.933849 1.425349 2.516568 2.930226 11 C 3.066592 3.018511 2.446333 3.648994 4.081409 12 C 4.416838 4.250820 3.718863 4.836397 5.055301 13 C 5.160099 5.158944 4.218030 5.152530 5.140708 14 C 4.851840 5.109716 3.717616 4.419417 4.278947 15 C 3.663180 4.137974 2.443140 3.076421 3.071991 16 H 3.900264 4.574794 2.660055 2.862369 2.703321 17 H 5.765118 6.077600 4.588917 5.110331 4.806862 18 H 6.223778 6.150871 5.304412 6.215062 6.130390 19 H 5.104023 4.754448 4.591039 5.744720 6.002727 20 H 2.841240 2.583941 2.665833 3.880038 4.491577 21 C 2.938853 3.394903 3.428012 3.657697 4.620470 22 H 3.104101 3.186602 3.675162 4.255961 5.234452 23 C 2.989639 3.525200 3.791153 3.790220 4.845510 24 H 3.512549 3.785772 4.562570 4.674815 5.782501 25 O 3.741002 4.556764 4.215570 3.727057 4.571526 26 C 3.618827 4.603651 3.618704 2.937097 3.568604 27 C 3.356316 4.135289 3.301897 3.110688 3.800528 28 H 3.864343 4.611168 3.459107 3.308175 3.732794 29 H 4.498037 5.563560 4.285237 3.312350 3.611994 6 7 8 9 10 6 C 0.000000 7 H 1.082885 0.000000 8 C 1.405459 2.207342 0.000000 9 H 2.218786 2.653060 1.083240 0.000000 10 C 3.706736 4.645132 3.718564 4.608626 0.000000 11 C 4.705748 5.619127 4.446069 5.130319 1.398524 12 C 6.012391 6.914663 5.816247 6.516800 2.413981 13 C 6.468120 7.357069 6.484383 7.322797 2.792690 14 C 5.778815 6.638652 6.006724 6.964477 2.415548 15 C 4.403373 5.277812 4.691142 5.688373 1.398502 16 H 4.123670 4.919827 4.642224 5.705327 2.152329 17 H 6.475459 7.285292 6.826788 7.830063 3.397930 18 H 7.548566 8.426313 7.565638 8.392528 3.879072 19 H 6.844525 7.730100 6.526455 7.110404 3.396136 20 H 4.680915 5.554337 4.191910 4.673706 2.152174 21 C 3.159799 3.974556 2.744104 3.419411 4.359472 22 H 3.976504 4.890620 3.341460 3.955210 4.340318 23 C 2.766888 3.349372 2.155383 2.466551 5.003832 24 H 3.552626 4.028052 2.667069 2.539767 5.766420 25 O 2.518507 2.703999 2.579005 2.920165 5.512026 26 C 2.162835 2.480207 2.769143 3.508820 4.784386 27 C 2.837207 3.538867 3.071279 3.954878 4.195144 28 H 3.478969 4.192482 3.875024 4.851402 4.026980 29 H 2.652129 2.592362 3.593387 4.287148 5.393143 11 12 13 14 15 11 C 0.000000 12 C 1.394081 0.000000 13 C 2.421194 1.395491 0.000000 14 C 2.793079 2.413357 1.395585 0.000000 15 C 2.423938 2.789935 2.419178 1.393641 0.000000 16 H 3.403590 3.874100 3.404270 2.157011 1.084216 17 H 3.879457 3.400111 2.156879 1.086403 2.148199 18 H 3.405164 2.156722 1.086383 2.156487 3.403408 19 H 2.147427 1.086341 2.156332 3.399814 3.876265 20 H 1.083300 2.157801 3.405624 3.876355 3.403136 21 C 5.343897 6.438759 6.709740 5.959200 4.741966 22 H 5.153316 6.130016 6.411466 5.783652 4.720664 23 C 5.892135 7.139466 7.598819 6.934113 5.633073 24 H 6.488605 7.752166 8.333198 7.785323 6.520554 25 O 6.562998 7.824417 8.177439 7.360978 5.996008 26 C 6.006586 7.173756 7.337488 6.376246 5.019132 27 C 5.421128 6.459997 6.518530 5.544146 4.275358 28 H 5.327726 6.190557 6.025345 4.917671 3.757322 29 H 6.677862 7.802273 7.863015 6.805574 5.473720 16 17 18 19 20 16 H 0.000000 17 H 2.479758 0.000000 18 H 4.302413 2.487151 0.000000 19 H 4.960422 4.300873 2.486886 0.000000 20 H 4.294030 4.962726 4.303608 2.479777 0.000000 21 C 4.394406 6.513114 7.704326 7.280649 5.474383 22 H 4.534276 6.352479 7.347466 6.906133 5.291368 23 C 5.331237 7.580920 8.641717 7.913019 5.799541 24 H 6.312709 8.485645 9.366726 8.430964 6.246401 25 O 5.502859 7.916689 9.234729 8.672701 6.546326 26 C 4.375044 6.826602 8.372204 8.115556 6.197220 27 C 3.654560 5.953985 7.509367 7.418781 5.742400 28 H 2.986211 5.171109 6.952397 7.206510 5.842155 29 H 4.700573 7.150866 8.875795 8.779944 6.929803 21 22 23 24 25 21 C 0.000000 22 H 1.081171 0.000000 23 C 1.419714 2.227463 0.000000 24 H 2.262457 2.750157 1.081359 0.000000 25 O 2.265793 3.300109 1.370790 2.071667 0.000000 26 C 2.235375 3.290643 2.155392 3.157325 1.371740 27 C 1.378219 2.217215 2.230145 3.276045 2.263293 28 H 2.215170 2.715461 3.286496 4.316391 3.297454 29 H 3.276222 4.314484 3.165102 4.093828 2.088013 26 27 28 29 26 C 0.000000 27 C 1.419044 0.000000 28 H 2.227593 1.081351 0.000000 29 H 1.081665 2.250208 2.729460 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403655 1.329356 -0.413803 2 8 0 0.011884 2.381074 0.050370 3 7 0 -0.374027 0.155839 -0.546505 4 6 0 0.366276 -0.864939 -1.197159 5 8 0 -0.089039 -1.924391 -1.574268 6 6 0 1.757082 -0.351709 -1.323681 7 1 0 2.410497 -0.773833 -2.077006 8 6 0 1.770784 0.995029 -0.921907 9 1 0 2.338409 1.788454 -1.392744 10 6 0 -1.736482 0.033292 -0.146111 11 6 0 -2.649797 1.048029 -0.449484 12 6 0 -3.979146 0.921198 -0.049223 13 6 0 -4.406082 -0.217999 0.634407 14 6 0 -3.493068 -1.232850 0.924480 15 6 0 -2.158151 -1.107445 0.544341 16 1 0 -1.446855 -1.895932 0.763138 17 1 0 -3.817793 -2.124976 1.452625 18 1 0 -5.444678 -0.315528 0.937779 19 1 0 -4.684035 1.714866 -0.280221 20 1 0 -2.314813 1.931337 -0.979665 21 6 0 2.188194 0.380503 1.719728 22 1 0 1.632563 0.992424 2.416692 23 6 0 3.114258 0.864197 0.758461 24 1 0 3.681900 1.784580 0.762583 25 8 0 3.759629 -0.206798 0.196741 26 6 0 2.854470 -1.230096 0.320105 27 6 0 2.020612 -0.957639 1.435512 28 1 0 1.314119 -1.649087 1.873790 29 1 0 3.173451 -2.195822 -0.048167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9582248 0.2987538 0.2793894 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1289.0509051960 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.56D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 0.004388 0.001610 0.002154 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.467540143 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294257 0.001528264 -0.000607003 2 8 -0.000531537 -0.001634840 0.001047859 3 7 -0.000239510 0.000209532 0.000935214 4 6 -0.000907457 -0.000351440 0.000746252 5 8 0.000210877 0.001793390 -0.001094210 6 6 0.000193441 -0.002534203 0.002873612 7 1 0.001188237 -0.000396023 -0.000348891 8 6 0.001654154 -0.003463816 -0.001364294 9 1 -0.001137892 0.001128052 -0.001186575 10 6 -0.000658107 -0.000224165 -0.000271619 11 6 -0.000300145 0.000228380 0.000896319 12 6 -0.000022531 0.000044354 -0.000040642 13 6 0.000447425 -0.000017052 0.000169531 14 6 -0.000091387 0.000065799 0.000002423 15 6 0.000161540 -0.000200298 -0.000948975 16 1 0.000101473 -0.000036589 -0.000050605 17 1 0.000016376 0.000096262 -0.000094526 18 1 0.000104147 -0.000009906 0.000039139 19 1 -0.000017792 -0.000092185 0.000109193 20 1 0.000062016 0.000034202 0.000050281 21 6 -0.001132059 -0.001111959 0.000338173 22 1 0.000142266 -0.000004254 0.000077380 23 6 -0.000056701 0.003636647 -0.001225391 24 1 0.000549521 0.000266377 0.000851892 25 8 -0.000023041 -0.001631491 0.001904148 26 6 0.000910510 0.004208688 -0.000528033 27 6 0.000190656 -0.000705407 -0.002574626 28 1 0.000262655 -0.000192280 0.000256217 29 1 -0.001371392 -0.000634038 0.000037758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004208688 RMS 0.001107777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008751 RMS 0.000489838 Search for a saddle point. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00362 0.00975 0.01210 0.01365 0.01460 Eigenvalues --- 0.01915 0.02010 0.02166 0.02176 0.02191 Eigenvalues --- 0.02198 0.02211 0.02216 0.02219 0.02221 Eigenvalues --- 0.02223 0.02764 0.03401 0.03548 0.03802 Eigenvalues --- 0.04045 0.04299 0.04495 0.05081 0.05443 Eigenvalues --- 0.06675 0.07101 0.07471 0.07683 0.08520 Eigenvalues --- 0.09081 0.09382 0.12978 0.14755 0.14864 Eigenvalues --- 0.15645 0.15822 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16538 0.21678 0.21999 Eigenvalues --- 0.22002 0.23498 0.24978 0.24999 0.25006 Eigenvalues --- 0.25059 0.30647 0.31810 0.34211 0.34790 Eigenvalues --- 0.35588 0.35595 0.35623 0.35935 0.35975 Eigenvalues --- 0.35995 0.36051 0.36142 0.36145 0.36187 Eigenvalues --- 0.36268 0.38496 0.41099 0.41655 0.42203 Eigenvalues --- 0.42612 0.42705 0.43467 0.44788 0.46686 Eigenvalues --- 0.47086 0.47241 0.47792 0.49231 1.00440 Eigenvalues --- 1.00718 Eigenvectors required to have negative eigenvalues: R12 R10 D28 D30 D49 1 -0.25051 -0.24290 -0.21385 -0.20729 0.18973 D43 D19 D50 D44 D51 1 0.18545 0.18490 0.18180 0.17753 0.17662 RFO step: Lambda0=1.073697098D-04 Lambda=-8.21850069D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06577762 RMS(Int)= 0.00140766 Iteration 2 RMS(Cart)= 0.00232169 RMS(Int)= 0.00006341 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00006339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29511 0.00086 0.00000 0.00151 0.00151 2.29661 R2 2.67217 -0.00039 0.00000 -0.00104 -0.00107 2.67110 R3 2.82764 -0.00016 0.00000 -0.00149 -0.00146 2.82618 R4 2.68141 0.00059 0.00000 0.00260 0.00255 2.68396 R5 2.69352 -0.00024 0.00000 -0.00051 -0.00051 2.69300 R6 2.29270 0.00057 0.00000 0.00103 0.00103 2.29373 R7 2.81166 -0.00081 0.00000 -0.00501 -0.00502 2.80665 R8 2.04636 -0.00017 0.00000 -0.00113 -0.00113 2.04523 R9 2.65593 -0.00171 0.00000 -0.00630 -0.00624 2.64969 R10 4.08717 0.00201 0.00000 0.05583 0.05582 4.14299 R11 2.04703 0.00003 0.00000 -0.00013 -0.00013 2.04690 R12 4.07308 0.00195 0.00000 0.05310 0.05309 4.12618 R13 2.64283 0.00058 0.00000 0.00192 0.00192 2.64475 R14 2.64279 0.00054 0.00000 0.00181 0.00181 2.64460 R15 2.63443 0.00026 0.00000 0.00021 0.00021 2.63464 R16 2.04714 -0.00004 0.00000 -0.00085 -0.00085 2.04629 R17 2.63710 0.00033 0.00000 0.00026 0.00026 2.63736 R18 2.05289 0.00013 0.00000 0.00027 0.00027 2.05316 R19 2.63727 0.00039 0.00000 0.00041 0.00041 2.63769 R20 2.05297 0.00011 0.00000 0.00018 0.00018 2.05315 R21 2.63360 0.00022 0.00000 0.00001 0.00001 2.63361 R22 2.05300 0.00011 0.00000 0.00019 0.00019 2.05319 R23 2.04887 -0.00001 0.00000 -0.00069 -0.00069 2.04818 R24 2.04312 0.00011 0.00000 0.00018 0.00018 2.04330 R25 2.68287 -0.00098 0.00000 -0.00437 -0.00432 2.67855 R26 2.60446 0.00113 0.00000 0.00332 0.00335 2.60781 R27 2.04347 0.00005 0.00000 0.00003 0.00003 2.04351 R28 2.59042 -0.00090 0.00000 -0.00356 -0.00362 2.58679 R29 2.59221 0.00024 0.00000 0.00008 0.00010 2.59232 R30 2.68160 -0.00139 0.00000 -0.00478 -0.00481 2.67679 R31 2.04405 -0.00003 0.00000 -0.00026 -0.00026 2.04379 R32 2.04346 0.00011 0.00000 0.00007 0.00007 2.04352 A1 2.18599 0.00072 0.00000 0.00475 0.00441 2.19040 A2 2.23697 -0.00048 0.00000 -0.00405 -0.00438 2.23259 A3 1.86000 -0.00024 0.00000 0.00014 0.00002 1.86002 A4 1.93170 -0.00025 0.00000 -0.00251 -0.00243 1.92927 A5 2.17814 0.00034 0.00000 0.00294 0.00290 2.18104 A6 2.17204 -0.00008 0.00000 -0.00072 -0.00077 2.17127 A7 2.18332 0.00058 0.00000 0.00345 0.00334 2.18666 A8 1.85307 -0.00016 0.00000 -0.00033 -0.00028 1.85278 A9 2.24669 -0.00041 0.00000 -0.00284 -0.00295 2.24373 A10 2.08143 -0.00004 0.00000 0.00669 0.00633 2.08776 A11 1.89161 0.00032 0.00000 0.00173 0.00160 1.89321 A12 1.84374 -0.00066 0.00000 -0.01908 -0.01902 1.82472 A13 2.17306 0.00002 0.00000 0.00992 0.00977 2.18284 A14 1.63509 -0.00008 0.00000 -0.01094 -0.01089 1.62420 A15 1.73853 0.00014 0.00000 -0.00347 -0.00353 1.73501 A16 1.87786 0.00037 0.00000 0.00030 0.00041 1.87827 A17 2.05184 0.00016 0.00000 0.00470 0.00459 2.05643 A18 1.89476 -0.00066 0.00000 -0.00746 -0.00754 1.88722 A19 2.19285 -0.00034 0.00000 0.00274 0.00266 2.19552 A20 1.74242 0.00013 0.00000 -0.00173 -0.00181 1.74060 A21 1.62753 0.00010 0.00000 -0.00405 -0.00394 1.62359 A22 2.09546 0.00032 0.00000 0.00265 0.00265 2.09811 A23 2.09097 -0.00028 0.00000 -0.00196 -0.00196 2.08901 A24 2.09674 -0.00004 0.00000 -0.00069 -0.00069 2.09606 A25 2.08799 -0.00008 0.00000 -0.00044 -0.00044 2.08754 A26 2.08961 0.00011 0.00000 0.00089 0.00089 2.09050 A27 2.10548 -0.00003 0.00000 -0.00044 -0.00044 2.10504 A28 2.10210 0.00015 0.00000 0.00144 0.00144 2.10353 A29 2.08428 -0.00014 0.00000 -0.00128 -0.00128 2.08300 A30 2.09678 -0.00002 0.00000 -0.00014 -0.00014 2.09664 A31 2.08898 -0.00013 0.00000 -0.00132 -0.00132 2.08766 A32 2.09736 0.00005 0.00000 0.00054 0.00054 2.09791 A33 2.09684 0.00008 0.00000 0.00077 0.00077 2.09761 A34 2.09962 0.00015 0.00000 0.00124 0.00124 2.10086 A35 2.09745 0.00000 0.00000 0.00013 0.00013 2.09758 A36 2.08610 -0.00015 0.00000 -0.00136 -0.00136 2.08474 A37 2.09079 -0.00006 0.00000 -0.00017 -0.00017 2.09062 A38 2.08866 0.00012 0.00000 0.00089 0.00089 2.08955 A39 2.10356 -0.00006 0.00000 -0.00070 -0.00070 2.10287 A40 2.18814 0.00008 0.00000 -0.00012 -0.00014 2.18799 A41 2.23950 -0.00006 0.00000 -0.00110 -0.00113 2.23837 A42 1.84469 0.00000 0.00000 -0.00048 -0.00049 1.84419 A43 1.71324 -0.00012 0.00000 -0.00896 -0.00892 1.70432 A44 1.85303 -0.00001 0.00000 0.00018 0.00018 1.85322 A45 1.59221 -0.00033 0.00000 -0.00542 -0.00545 1.58676 A46 2.25210 0.00002 0.00000 0.00259 0.00256 2.25466 A47 1.89480 0.00018 0.00000 0.00520 0.00512 1.89992 A48 2.00359 0.00004 0.00000 -0.00010 -0.00010 2.00349 A49 1.80834 0.00022 0.00000 0.00237 0.00230 1.81065 A50 1.53428 -0.00026 0.00000 -0.01191 -0.01190 1.52238 A51 1.79391 -0.00028 0.00000 -0.00159 -0.00163 1.79228 A52 1.82706 -0.00010 0.00000 -0.00518 -0.00516 1.82190 A53 1.89147 0.00018 0.00000 0.00425 0.00419 1.89566 A54 2.02730 -0.00022 0.00000 -0.00277 -0.00289 2.02442 A55 2.22980 0.00035 0.00000 0.00757 0.00758 2.23738 A56 1.85153 -0.00025 0.00000 0.00058 0.00051 1.85204 A57 2.23534 -0.00006 0.00000 -0.00260 -0.00257 2.23276 A58 2.18919 0.00029 0.00000 0.00128 0.00131 2.19050 D1 3.08257 -0.00039 0.00000 -0.04255 -0.04267 3.03990 D2 -0.00620 -0.00052 0.00000 -0.03668 -0.03680 -0.04300 D3 -0.08029 -0.00009 0.00000 -0.00268 -0.00266 -0.08295 D4 3.11413 -0.00023 0.00000 0.00318 0.00321 3.11733 D5 3.11219 0.00070 0.00000 0.04170 0.04158 -3.12942 D6 -0.57454 0.00089 0.00000 0.05414 0.05408 -0.52046 D7 1.24145 0.00067 0.00000 0.04678 0.04673 1.28817 D8 -0.00731 0.00038 0.00000 0.00014 0.00015 -0.00717 D9 2.58915 0.00056 0.00000 0.01259 0.01265 2.60180 D10 -1.87805 0.00035 0.00000 0.00523 0.00529 -1.87276 D11 -2.99467 -0.00071 0.00000 -0.01470 -0.01477 -3.00944 D12 0.13201 -0.00020 0.00000 0.00415 0.00412 0.13613 D13 0.09432 -0.00056 0.00000 -0.02041 -0.02046 0.07386 D14 -3.06218 -0.00005 0.00000 -0.00156 -0.00158 -3.06376 D15 0.77347 -0.00088 0.00000 -0.10376 -0.10376 0.66971 D16 -2.37407 -0.00084 0.00000 -0.10320 -0.10320 -2.47727 D17 -2.30818 -0.00103 0.00000 -0.09708 -0.09707 -2.40526 D18 0.82746 -0.00099 0.00000 -0.09652 -0.09651 0.73095 D19 -2.76151 -0.00013 0.00000 -0.03845 -0.03848 -2.79999 D20 -0.13470 0.00041 0.00000 -0.00428 -0.00425 -0.13894 D21 1.71542 0.00041 0.00000 -0.01563 -0.01561 1.69981 D22 0.36444 0.00042 0.00000 -0.01861 -0.01869 0.34575 D23 2.99126 0.00095 0.00000 0.01556 0.01555 3.00680 D24 -1.44181 0.00096 0.00000 0.00421 0.00418 -1.43763 D25 0.08698 -0.00045 0.00000 0.00264 0.00262 0.08960 D26 -2.45341 -0.00088 0.00000 -0.01177 -0.01184 -2.46525 D27 2.06263 -0.00099 0.00000 -0.00618 -0.00628 2.05635 D28 2.68026 0.00011 0.00000 0.03766 0.03772 2.71798 D29 0.13987 -0.00032 0.00000 0.02324 0.02326 0.16314 D30 -1.62728 -0.00044 0.00000 0.02884 0.02882 -1.59845 D31 -1.83538 0.00012 0.00000 0.02448 0.02442 -1.81096 D32 1.90742 -0.00031 0.00000 0.01007 0.00997 1.91738 D33 0.14027 -0.00043 0.00000 0.01566 0.01553 0.15579 D34 -2.75585 0.00039 0.00000 -0.01372 -0.01374 -2.76959 D35 -0.86445 0.00051 0.00000 -0.01211 -0.01216 -0.87660 D36 1.49377 0.00070 0.00000 -0.00711 -0.00714 1.48663 D37 1.40195 0.00063 0.00000 -0.01206 -0.01213 1.38983 D38 -2.98983 0.00074 0.00000 -0.01046 -0.01055 -3.00037 D39 -0.63161 0.00093 0.00000 -0.00546 -0.00553 -0.63714 D40 -0.79578 0.00060 0.00000 -0.01882 -0.01881 -0.81459 D41 1.09563 0.00072 0.00000 -0.01722 -0.01723 1.07840 D42 -2.82934 0.00091 0.00000 -0.01221 -0.01221 -2.84155 D43 0.56019 0.00065 0.00000 -0.02300 -0.02295 0.53724 D44 -1.79169 0.00069 0.00000 -0.02114 -0.02111 -1.81280 D45 2.46175 0.00076 0.00000 -0.01924 -0.01921 2.44254 D46 -1.40235 0.00040 0.00000 -0.02014 -0.02019 -1.42255 D47 2.52895 0.00044 0.00000 -0.01828 -0.01835 2.51060 D48 0.49921 0.00051 0.00000 -0.01639 -0.01646 0.48275 D49 2.66379 0.00069 0.00000 -0.02158 -0.02157 2.64222 D50 0.31191 0.00074 0.00000 -0.01971 -0.01973 0.29218 D51 -1.71783 0.00081 0.00000 -0.01782 -0.01783 -1.73566 D52 -3.13744 0.00004 0.00000 -0.00033 -0.00033 -3.13777 D53 -0.01197 0.00001 0.00000 0.00028 0.00028 -0.01169 D54 0.01012 -0.00000 0.00000 -0.00088 -0.00088 0.00924 D55 3.13559 -0.00003 0.00000 -0.00028 -0.00027 3.13531 D56 -3.13089 -0.00006 0.00000 -0.00281 -0.00281 -3.13370 D57 -0.00931 -0.00007 0.00000 -0.00133 -0.00133 -0.01064 D58 0.00475 -0.00002 0.00000 -0.00224 -0.00224 0.00252 D59 3.12633 -0.00002 0.00000 -0.00076 -0.00076 3.12557 D60 -0.01544 0.00001 0.00000 0.00251 0.00251 -0.01293 D61 3.13369 0.00000 0.00000 0.00026 0.00026 3.13394 D62 -3.14076 0.00003 0.00000 0.00188 0.00189 -3.13888 D63 0.00837 0.00002 0.00000 -0.00037 -0.00037 0.00800 D64 0.00584 0.00000 0.00000 -0.00102 -0.00102 0.00481 D65 -3.13366 -0.00000 0.00000 -0.00039 -0.00039 -3.13405 D66 3.13984 0.00001 0.00000 0.00124 0.00124 3.14108 D67 0.00034 0.00001 0.00000 0.00188 0.00188 0.00222 D68 0.00920 -0.00002 0.00000 -0.00211 -0.00211 0.00709 D69 -3.13710 -0.00000 0.00000 0.00160 0.00161 -3.13549 D70 -3.13448 -0.00001 0.00000 -0.00275 -0.00275 -3.13723 D71 0.00240 0.00000 0.00000 0.00097 0.00097 0.00337 D72 -0.01446 0.00003 0.00000 0.00373 0.00373 -0.01073 D73 -3.13586 0.00003 0.00000 0.00222 0.00222 -3.13364 D74 3.13181 0.00001 0.00000 0.00004 0.00004 3.13185 D75 0.01041 0.00002 0.00000 -0.00147 -0.00147 0.00894 D76 -1.65229 -0.00002 0.00000 0.01326 0.01322 -1.63907 D77 0.41746 -0.00015 0.00000 0.00610 0.00609 0.42355 D78 2.98906 0.00034 0.00000 0.02129 0.02133 3.01038 D79 1.34212 0.00005 0.00000 0.00173 0.00168 1.34380 D80 -2.87131 -0.00008 0.00000 -0.00542 -0.00544 -2.87676 D81 -0.29972 0.00042 0.00000 0.00976 0.00979 -0.28993 D82 2.99289 -0.00005 0.00000 -0.00877 -0.00878 2.98411 D83 -0.02485 0.00007 0.00000 -0.00254 -0.00254 -0.02740 D84 0.00430 -0.00014 0.00000 0.00310 0.00309 0.00739 D85 -3.01344 -0.00002 0.00000 0.00933 0.00933 -3.00412 D86 -1.25591 -0.00036 0.00000 -0.00832 -0.00832 -1.26423 D87 0.47253 -0.00059 0.00000 -0.01927 -0.01929 0.45324 D88 3.13417 -0.00019 0.00000 -0.00581 -0.00582 3.12835 D89 1.32519 0.00008 0.00000 0.01600 0.01592 1.34112 D90 -0.46862 0.00045 0.00000 0.02147 0.02147 -0.44715 D91 -3.11938 -0.00018 0.00000 0.00399 0.00402 -3.11536 D92 -1.31488 0.00002 0.00000 -0.00316 -0.00314 -1.31802 D93 1.70708 -0.00013 0.00000 -0.00953 -0.00953 1.69755 D94 0.29184 -0.00031 0.00000 -0.01556 -0.01556 0.27627 D95 -2.96939 -0.00046 0.00000 -0.02193 -0.02195 -2.99135 D96 2.86875 0.00020 0.00000 0.00059 0.00063 2.86937 D97 -0.39248 0.00005 0.00000 -0.00578 -0.00576 -0.39825 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.284628 0.001800 NO RMS Displacement 0.066137 0.001200 NO Predicted change in Energy=-3.738261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010712 0.042497 -0.011582 2 8 0 0.019368 0.107915 1.201941 3 7 0 1.155549 -0.008395 -0.839046 4 6 0 0.782402 -0.214661 -2.193830 5 8 0 1.551406 -0.429968 -3.107922 6 6 0 -0.698213 -0.105719 -2.235880 7 1 0 -1.242236 -0.528956 -3.070301 8 6 0 -1.175456 -0.026919 -0.919798 9 1 0 -2.074184 -0.499327 -0.542467 10 6 0 2.501576 0.059509 -0.375967 11 6 0 2.870765 -0.581345 0.812193 12 6 0 4.190127 -0.502860 1.255915 13 6 0 5.146081 0.195753 0.517084 14 6 0 4.774244 0.824734 -0.672198 15 6 0 3.455298 0.765020 -1.118371 16 1 0 3.166067 1.246521 -2.045322 17 1 0 5.512144 1.366319 -1.257585 18 1 0 6.174317 0.247659 0.864175 19 1 0 4.470492 -0.995951 2.182580 20 1 0 2.127366 -1.120900 1.385606 21 6 0 -0.924581 2.715216 -0.783799 22 1 0 -0.562568 3.072047 0.170535 23 6 0 -2.101144 1.949687 -0.980697 24 1 0 -2.986688 1.886892 -0.363245 25 8 0 -2.328647 1.825861 -2.324841 26 6 0 -1.080758 1.954751 -2.879803 27 6 0 -0.270098 2.711703 -1.998715 28 1 0 0.718863 3.087835 -2.222051 29 1 0 -1.035471 1.911666 -3.959524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215316 0.000000 3 N 1.413484 2.338816 0.000000 4 C 2.328914 3.495359 1.420291 0.000000 5 O 3.490599 4.605581 2.341415 1.213791 0.000000 6 C 2.339240 3.518405 2.323156 1.485213 2.434416 7 H 3.354430 4.499922 3.316452 2.228484 2.795649 8 C 1.495550 2.438763 2.332477 2.343419 3.519391 9 H 2.218604 2.791893 3.280266 3.311815 4.441990 10 C 2.517433 2.941682 1.425077 2.517014 2.933597 11 C 3.041000 2.959298 2.448842 3.678572 4.138951 12 C 4.401303 4.215589 3.720487 4.857612 5.100121 13 C 5.164783 5.173000 4.219610 5.153561 5.143333 14 C 4.872324 5.160917 3.717109 4.396648 4.230096 15 C 3.689470 4.197767 2.442343 3.043150 3.001852 16 H 3.942339 4.662923 2.659342 2.799816 2.558684 17 H 5.794030 6.148450 4.587476 5.074103 4.726292 18 H 6.228889 6.165793 5.306087 6.215938 6.132539 19 H 5.077634 4.689635 4.592858 5.776279 6.068840 20 H 2.790313 2.446911 2.670425 3.929702 4.582675 21 C 2.935050 3.410604 3.427543 3.672351 4.628633 22 H 3.088688 3.191948 3.668829 4.266336 5.242259 23 C 3.006077 3.557050 3.802657 3.804068 4.850667 24 H 3.536929 3.827655 4.580024 4.687601 5.787520 25 O 3.742213 4.571948 4.208528 3.722838 4.555963 26 C 3.615898 4.613211 3.608282 2.940795 3.559103 27 C 3.339493 4.136146 3.282718 3.115997 3.797146 28 H 3.829064 4.592705 3.419070 3.303228 3.721939 29 H 4.491608 5.568386 4.269027 3.308112 3.591715 6 7 8 9 10 6 C 0.000000 7 H 1.082289 0.000000 8 C 1.402156 2.209335 0.000000 9 H 2.217176 2.661383 1.083171 0.000000 10 C 3.704758 4.649931 3.718036 4.612765 0.000000 11 C 4.717475 5.656260 4.436111 5.127802 1.399541 12 C 6.020484 6.944595 5.809452 6.517345 2.414643 13 C 6.467261 7.362413 6.486605 7.330621 2.794549 14 C 5.767030 6.616752 6.015443 6.976456 2.416266 15 C 4.388470 5.248927 4.702179 5.701352 1.399463 16 H 4.098479 4.861691 4.662326 5.724229 2.153437 17 H 6.456973 7.245665 6.839533 7.845024 3.398312 18 H 7.547641 8.431399 7.568165 8.400857 3.881028 19 H 6.857902 7.774710 6.514638 7.106709 3.396585 20 H 4.704216 5.617804 4.173765 4.664423 2.153262 21 C 3.180794 3.981664 2.756944 3.422443 4.354040 22 H 3.988412 4.892054 3.341864 3.943104 4.331632 23 C 2.787184 3.353780 2.183479 2.488061 5.012336 24 H 3.565722 4.025864 2.693137 2.561021 5.784508 25 O 2.529274 2.698363 2.595533 2.940766 5.499925 26 C 2.192376 2.496230 2.788836 3.531648 4.763849 27 C 2.859615 3.548975 3.079576 3.960568 4.165288 28 H 3.493863 4.200787 3.871176 4.846633 3.969490 29 H 2.674796 2.605783 3.607997 4.309071 5.364986 11 12 13 14 15 11 C 0.000000 12 C 1.394190 0.000000 13 C 2.422402 1.395628 0.000000 14 C 2.793511 2.412740 1.395804 0.000000 15 C 2.425171 2.790112 2.420232 1.393648 0.000000 16 H 3.404950 3.873912 3.404480 2.156294 1.083852 17 H 3.879982 3.399888 2.157238 1.086503 2.147454 18 H 3.406377 2.157255 1.086479 2.157234 3.404587 19 H 2.146856 1.086487 2.156492 3.399547 3.876586 20 H 1.082850 2.157262 3.405958 3.876340 3.404409 21 C 5.274386 6.377827 6.700218 6.005246 4.806094 22 H 5.054381 6.045339 6.401705 5.851681 4.809044 23 C 5.860073 7.113193 7.605386 6.973640 5.682996 24 H 6.464023 7.735584 8.353254 7.839368 6.582400 25 O 6.532190 7.793534 8.161210 7.361015 6.002914 26 C 5.973035 7.136263 7.307971 6.358577 5.009382 27 C 5.348867 6.389024 6.480296 5.546682 4.294549 28 H 5.224959 6.085968 5.955439 4.895895 3.755217 29 H 6.651546 7.767729 7.822785 6.763189 5.436355 16 17 18 19 20 16 H 0.000000 17 H 2.477692 0.000000 18 H 4.302611 2.488320 0.000000 19 H 4.960379 4.301174 2.487525 0.000000 20 H 4.295911 4.962806 4.303796 2.478109 0.000000 21 C 4.525694 6.593590 7.694089 7.188810 5.360642 22 H 4.705878 6.469247 7.337842 6.777067 5.127665 23 C 5.419537 7.640625 8.647757 7.865718 5.736566 24 H 6.410605 8.561599 9.387100 8.390563 6.185373 25 O 5.532238 7.926426 9.217426 8.631788 6.504373 26 C 4.385599 6.814998 8.340722 8.071602 6.159984 27 C 3.735795 5.982779 7.469814 7.328241 5.647150 28 H 3.067650 5.183566 6.881378 7.081865 5.719486 29 H 4.664710 7.104164 8.832782 8.746160 6.911614 21 22 23 24 25 21 C 0.000000 22 H 1.081265 0.000000 23 C 1.417428 2.225364 0.000000 24 H 2.261696 2.750613 1.081378 0.000000 25 O 2.266531 3.301350 1.368873 2.069927 0.000000 26 C 2.235158 3.289595 2.155880 3.157568 1.371796 27 C 1.379993 2.218340 2.229296 3.276421 2.264664 28 H 2.215474 2.714182 3.284628 4.316078 3.300070 29 H 3.277685 4.315960 3.163940 4.091586 2.086110 26 27 28 29 26 C 0.000000 27 C 1.416497 0.000000 28 H 2.226017 1.081387 0.000000 29 H 1.081529 2.251806 2.734936 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412095 1.312416 -0.472720 2 8 0 0.018535 2.395245 -0.085959 3 7 0 -0.368905 0.137289 -0.556686 4 6 0 0.368466 -0.908058 -1.173743 5 8 0 -0.082322 -1.987477 -1.497677 6 6 0 1.757520 -0.403200 -1.320386 7 1 0 2.424467 -0.871454 -2.032615 8 6 0 1.775742 0.954868 -0.972018 9 1 0 2.352215 1.727798 -1.465493 10 6 0 -1.731075 0.031339 -0.151578 11 6 0 -2.619295 1.087518 -0.384532 12 6 0 -3.948156 0.972195 0.021172 13 6 0 -4.401045 -0.192514 0.642560 14 6 0 -3.512980 -1.246456 0.863506 15 6 0 -2.179041 -1.137059 0.475054 16 1 0 -1.489562 -1.957094 0.639053 17 1 0 -3.856994 -2.159588 1.341349 18 1 0 -5.439399 -0.279482 0.950283 19 1 0 -4.632337 1.797537 -0.155349 20 1 0 -2.265806 1.991520 -0.864522 21 6 0 2.180854 0.464068 1.710470 22 1 0 1.623493 1.122696 2.362154 23 6 0 3.127932 0.878361 0.740672 24 1 0 3.714248 1.786192 0.702521 25 8 0 3.749565 -0.228371 0.228297 26 6 0 2.828979 -1.230039 0.404382 27 6 0 1.986375 -0.884114 1.489194 28 1 0 1.252919 -1.533788 1.946757 29 1 0 3.134639 -2.216502 0.083185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9496673 0.3006546 0.2791534 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1289.0114806254 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999908 0.013399 0.001204 0.001853 Ang= 1.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.468101586 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665699 -0.003832406 -0.000102978 2 8 -0.000675605 0.000859172 0.000116450 3 7 0.001023169 0.000229923 0.000995998 4 6 -0.000685355 0.002822725 0.000076607 5 8 -0.000134595 0.000439251 -0.000306401 6 6 -0.000437485 -0.003791210 0.005735270 7 1 0.000962140 -0.000632956 -0.000285245 8 6 0.002839296 -0.004868460 -0.003763057 9 1 -0.001306291 0.002093803 -0.000842583 10 6 -0.000382950 -0.000141268 -0.000176174 11 6 -0.000118308 -0.000341481 0.000741879 12 6 0.000124177 0.000382532 -0.000238750 13 6 0.000351618 -0.000035313 0.000153281 14 6 -0.000079776 -0.000317885 0.000103820 15 6 0.000268437 0.000501088 -0.000627998 16 1 0.000327060 -0.000199223 0.000176668 17 1 -0.000017789 0.000129563 -0.000029797 18 1 0.000048753 0.000030578 0.000027119 19 1 -0.000036911 -0.000111306 0.000027143 20 1 0.000373200 0.000208142 -0.000076740 21 6 -0.002177484 -0.003263931 0.000816592 22 1 -0.000111103 0.000345689 -0.000034791 23 6 -0.001226282 0.006701634 -0.000636974 24 1 0.000695291 -0.000279757 0.000936829 25 8 0.001895941 -0.001394420 0.002283465 26 6 -0.000025807 0.007180159 -0.000806614 27 6 0.000010693 -0.001764806 -0.004349398 28 1 0.000043059 0.000019048 -0.000000178 29 1 -0.000881391 -0.000968885 0.000086557 ------------------------------------------------------------------- Cartesian Forces: Max 0.007180159 RMS 0.001801773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003677404 RMS 0.000742176 Search for a saddle point. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00856 0.00703 0.01210 0.01460 0.01626 Eigenvalues --- 0.01915 0.02012 0.02166 0.02176 0.02191 Eigenvalues --- 0.02198 0.02211 0.02216 0.02219 0.02220 Eigenvalues --- 0.02223 0.02764 0.03472 0.03584 0.03829 Eigenvalues --- 0.04039 0.04297 0.04496 0.05074 0.05447 Eigenvalues --- 0.06672 0.07092 0.07540 0.07702 0.08516 Eigenvalues --- 0.09123 0.09379 0.12975 0.14751 0.14855 Eigenvalues --- 0.15642 0.15820 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16535 0.21667 0.22000 Eigenvalues --- 0.22002 0.23501 0.24967 0.24996 0.25005 Eigenvalues --- 0.25051 0.30647 0.31808 0.34217 0.34788 Eigenvalues --- 0.35588 0.35595 0.35623 0.35935 0.35975 Eigenvalues --- 0.35995 0.36051 0.36142 0.36145 0.36187 Eigenvalues --- 0.36268 0.38492 0.41094 0.41659 0.42204 Eigenvalues --- 0.42612 0.42705 0.43479 0.44769 0.46687 Eigenvalues --- 0.47085 0.47241 0.47792 0.49221 1.00440 Eigenvalues --- 1.00718 Eigenvectors required to have negative eigenvalues: R10 R12 D22 D15 D16 1 0.37757 0.36938 -0.24523 -0.18298 -0.18239 D28 D17 D18 D30 D19 1 0.18152 -0.18075 -0.18017 0.17020 -0.16734 RFO step: Lambda0=8.643128670D-04 Lambda=-1.07445823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04658195 RMS(Int)= 0.00100157 Iteration 2 RMS(Cart)= 0.00136564 RMS(Int)= 0.00026633 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00026633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29661 0.00016 0.00000 -0.00123 -0.00123 2.29538 R2 2.67110 0.00045 0.00000 0.00317 0.00317 2.67427 R3 2.82618 -0.00007 0.00000 -0.00155 -0.00170 2.82448 R4 2.68396 0.00063 0.00000 -0.00249 -0.00234 2.68163 R5 2.69300 0.00084 0.00000 0.00121 0.00121 2.69421 R6 2.29373 0.00007 0.00000 -0.00026 -0.00026 2.29347 R7 2.80665 -0.00004 0.00000 0.00684 0.00693 2.81357 R8 2.04523 -0.00002 0.00000 0.00150 0.00150 2.04673 R9 2.64969 -0.00368 0.00000 0.01351 0.01330 2.66299 R10 4.14299 0.00363 0.00000 -0.09403 -0.09401 4.04898 R11 2.04690 -0.00012 0.00000 0.00048 0.00048 2.04738 R12 4.12618 0.00358 0.00000 -0.09750 -0.09765 4.02853 R13 2.64475 0.00070 0.00000 -0.00036 -0.00036 2.64439 R14 2.64460 0.00084 0.00000 -0.00024 -0.00024 2.64436 R15 2.63464 0.00025 0.00000 0.00019 0.00019 2.63483 R16 2.04629 -0.00040 0.00000 0.00015 0.00015 2.04644 R17 2.63736 -0.00007 0.00000 -0.00020 -0.00020 2.63716 R18 2.05316 0.00006 0.00000 0.00001 0.00001 2.05317 R19 2.63769 -0.00003 0.00000 -0.00013 -0.00013 2.63756 R20 2.05315 0.00006 0.00000 0.00002 0.00002 2.05317 R21 2.63361 0.00014 0.00000 0.00019 0.00019 2.63380 R22 2.05319 0.00007 0.00000 0.00006 0.00006 2.05326 R23 2.04818 -0.00033 0.00000 -0.00014 -0.00014 2.04805 R24 2.04330 0.00005 0.00000 0.00025 0.00025 2.04355 R25 2.67855 -0.00250 0.00000 0.00845 0.00873 2.68728 R26 2.60781 0.00223 0.00000 -0.00651 -0.00639 2.60142 R27 2.04351 -0.00002 0.00000 0.00057 0.00057 2.04408 R28 2.58679 -0.00127 0.00000 0.00755 0.00730 2.59409 R29 2.59232 -0.00051 0.00000 -0.00035 0.00005 2.59236 R30 2.67679 -0.00325 0.00000 0.01109 0.01088 2.68767 R31 2.04379 -0.00008 0.00000 0.00056 0.00056 2.04435 R32 2.04352 0.00005 0.00000 0.00014 0.00014 2.04366 A1 2.19040 0.00055 0.00000 -0.00265 -0.00254 2.18786 A2 2.23259 -0.00100 0.00000 0.00179 0.00190 2.23448 A3 1.86002 0.00047 0.00000 0.00122 0.00082 1.86084 A4 1.92927 -0.00161 0.00000 0.00119 0.00119 1.93045 A5 2.18104 0.00121 0.00000 -0.00209 -0.00208 2.17896 A6 2.17127 0.00041 0.00000 0.00095 0.00095 2.17223 A7 2.18666 0.00014 0.00000 -0.00166 -0.00167 2.18499 A8 1.85278 0.00036 0.00000 0.00243 0.00245 1.85523 A9 2.24373 -0.00050 0.00000 -0.00077 -0.00078 2.24296 A10 2.08776 0.00014 0.00000 -0.01193 -0.01255 2.07522 A11 1.89321 0.00051 0.00000 -0.00367 -0.00410 1.88911 A12 1.82472 -0.00092 0.00000 0.02388 0.02488 1.84960 A13 2.18284 -0.00032 0.00000 -0.00785 -0.00791 2.17493 A14 1.62420 -0.00033 0.00000 0.01606 0.01614 1.64034 A15 1.73501 0.00056 0.00000 0.00592 0.00498 1.73998 A16 1.87827 0.00035 0.00000 0.00056 0.00085 1.87912 A17 2.05643 -0.00007 0.00000 -0.00108 -0.00129 2.05515 A18 1.88722 -0.00035 0.00000 -0.00235 -0.00242 1.88480 A19 2.19552 -0.00004 0.00000 -0.00937 -0.00957 2.18595 A20 1.74060 0.00011 0.00000 0.00751 0.00673 1.74733 A21 1.62359 -0.00022 0.00000 0.01040 0.01115 1.63474 A22 2.09811 0.00059 0.00000 -0.00133 -0.00133 2.09678 A23 2.08901 -0.00004 0.00000 0.00155 0.00155 2.09056 A24 2.09606 -0.00055 0.00000 -0.00022 -0.00022 2.09584 A25 2.08754 0.00005 0.00000 0.00041 0.00041 2.08795 A26 2.09050 0.00014 0.00000 -0.00013 -0.00013 2.09037 A27 2.10504 -0.00019 0.00000 -0.00028 -0.00028 2.10475 A28 2.10353 0.00034 0.00000 -0.00031 -0.00031 2.10322 A29 2.08300 -0.00024 0.00000 0.00011 0.00011 2.08311 A30 2.09664 -0.00009 0.00000 0.00019 0.00019 2.09684 A31 2.08766 -0.00023 0.00000 0.00005 0.00005 2.08771 A32 2.09791 0.00012 0.00000 0.00005 0.00005 2.09796 A33 2.09761 0.00011 0.00000 -0.00010 -0.00010 2.09751 A34 2.10086 0.00028 0.00000 0.00003 0.00003 2.10089 A35 2.09758 -0.00007 0.00000 -0.00008 -0.00008 2.09750 A36 2.08474 -0.00020 0.00000 0.00005 0.00005 2.08479 A37 2.09062 0.00012 0.00000 0.00003 0.00003 2.09065 A38 2.08955 0.00017 0.00000 0.00026 0.00026 2.08981 A39 2.10287 -0.00029 0.00000 -0.00029 -0.00029 2.10258 A40 2.18799 0.00002 0.00000 0.00028 0.00025 2.18825 A41 2.23837 -0.00006 0.00000 0.00040 0.00028 2.23865 A42 1.84419 0.00010 0.00000 -0.00057 -0.00044 1.84375 A43 1.70432 -0.00029 0.00000 0.02954 0.02966 1.73398 A44 1.85322 -0.00015 0.00000 -0.00070 -0.00029 1.85292 A45 1.58676 -0.00048 0.00000 0.00402 0.00337 1.59013 A46 2.25466 0.00036 0.00000 -0.01065 -0.01102 2.24364 A47 1.89992 -0.00027 0.00000 -0.00706 -0.00737 1.89255 A48 2.00349 0.00035 0.00000 -0.00000 0.00011 2.00360 A49 1.81065 0.00087 0.00000 -0.00542 -0.00569 1.80495 A50 1.52238 -0.00046 0.00000 0.02628 0.02609 1.54847 A51 1.79228 -0.00058 0.00000 -0.00776 -0.00816 1.78412 A52 1.82190 0.00006 0.00000 0.01298 0.01342 1.83532 A53 1.89566 0.00009 0.00000 -0.00563 -0.00563 1.89003 A54 2.02442 0.00003 0.00000 -0.00305 -0.00354 2.02087 A55 2.23738 0.00035 0.00000 -0.00629 -0.00621 2.23117 A56 1.85204 -0.00036 0.00000 -0.00017 -0.00048 1.85156 A57 2.23276 0.00015 0.00000 0.00221 0.00234 2.23510 A58 2.19050 0.00019 0.00000 -0.00226 -0.00211 2.18838 D1 3.03990 0.00069 0.00000 0.00032 0.00054 3.04044 D2 -0.04300 0.00046 0.00000 -0.00060 -0.00056 -0.04356 D3 -0.08295 -0.00038 0.00000 -0.01912 -0.01896 -0.10191 D4 3.11733 -0.00061 0.00000 -0.02003 -0.02006 3.09728 D5 -3.12942 -0.00023 0.00000 0.01092 0.01074 -3.11869 D6 -0.52046 0.00015 0.00000 -0.00759 -0.00777 -0.52823 D7 1.28817 -0.00036 0.00000 0.00315 0.00376 1.29193 D8 -0.00717 0.00090 0.00000 0.03091 0.03085 0.02369 D9 2.60180 0.00127 0.00000 0.01240 0.01234 2.61414 D10 -1.87276 0.00076 0.00000 0.02314 0.02388 -1.84888 D11 -3.00944 -0.00001 0.00000 0.00017 -0.00016 -3.00960 D12 0.13613 -0.00027 0.00000 0.00088 0.00062 0.13675 D13 0.07386 0.00026 0.00000 0.00096 0.00081 0.07466 D14 -3.06376 -0.00000 0.00000 0.00167 0.00159 -3.06217 D15 0.66971 -0.00021 0.00000 -0.01711 -0.01701 0.65270 D16 -2.47727 -0.00017 0.00000 -0.01637 -0.01626 -2.49353 D17 -2.40526 -0.00042 0.00000 -0.01814 -0.01824 -2.42350 D18 0.73095 -0.00038 0.00000 -0.01739 -0.01750 0.71345 D19 -2.79999 0.00015 0.00000 0.06494 0.06467 -2.73532 D20 -0.13894 0.00066 0.00000 0.01959 0.01976 -0.11918 D21 1.69981 0.00109 0.00000 0.03484 0.03428 1.73409 D22 0.34575 -0.00012 0.00000 0.06568 0.06549 0.41124 D23 3.00680 0.00039 0.00000 0.02034 0.02057 3.02738 D24 -1.43763 0.00082 0.00000 0.03559 0.03509 -1.40253 D25 0.08960 -0.00098 0.00000 -0.03105 -0.03109 0.05851 D26 -2.46525 -0.00140 0.00000 -0.01428 -0.01444 -2.47968 D27 2.05635 -0.00120 0.00000 -0.03033 -0.03065 2.02569 D28 2.71798 -0.00025 0.00000 -0.08079 -0.08071 2.63727 D29 0.16314 -0.00067 0.00000 -0.06402 -0.06406 0.09908 D30 -1.59845 -0.00047 0.00000 -0.08007 -0.08027 -1.67873 D31 -1.81096 -0.00035 0.00000 -0.05852 -0.05916 -1.87012 D32 1.91738 -0.00077 0.00000 -0.04175 -0.04251 1.87487 D33 0.15579 -0.00057 0.00000 -0.05780 -0.05873 0.09706 D34 -2.76959 0.00048 0.00000 0.05966 0.05976 -2.70982 D35 -0.87660 0.00046 0.00000 0.05952 0.05946 -0.81714 D36 1.48663 0.00057 0.00000 0.05501 0.05501 1.54164 D37 1.38983 0.00065 0.00000 0.06152 0.06135 1.45118 D38 -3.00037 0.00063 0.00000 0.06138 0.06105 -2.93932 D39 -0.63714 0.00074 0.00000 0.05686 0.05660 -0.58054 D40 -0.81459 0.00095 0.00000 0.06456 0.06444 -0.75015 D41 1.07840 0.00093 0.00000 0.06442 0.06414 1.14254 D42 -2.84155 0.00104 0.00000 0.05990 0.05968 -2.78187 D43 0.53724 0.00093 0.00000 0.07100 0.07091 0.60815 D44 -1.81280 0.00075 0.00000 0.06755 0.06726 -1.74554 D45 2.44254 0.00056 0.00000 0.06634 0.06607 2.50861 D46 -1.42255 0.00060 0.00000 0.06796 0.06790 -1.35465 D47 2.51060 0.00042 0.00000 0.06451 0.06425 2.57485 D48 0.48275 0.00024 0.00000 0.06329 0.06306 0.54582 D49 2.64222 0.00067 0.00000 0.07351 0.07350 2.71572 D50 0.29218 0.00049 0.00000 0.07006 0.06985 0.36203 D51 -1.73566 0.00031 0.00000 0.06885 0.06867 -1.66700 D52 -3.13777 0.00006 0.00000 0.00105 0.00104 -3.13672 D53 -0.01169 0.00001 0.00000 0.00058 0.00058 -0.01111 D54 0.00924 0.00001 0.00000 0.00029 0.00029 0.00953 D55 3.13531 -0.00003 0.00000 -0.00018 -0.00018 3.13514 D56 -3.13370 -0.00003 0.00000 -0.00004 -0.00004 -3.13374 D57 -0.01064 -0.00010 0.00000 -0.00005 -0.00005 -0.01069 D58 0.00252 0.00001 0.00000 0.00070 0.00070 0.00322 D59 3.12557 -0.00005 0.00000 0.00069 0.00069 3.12626 D60 -0.01293 -0.00003 0.00000 -0.00083 -0.00083 -0.01376 D61 3.13394 0.00001 0.00000 0.00012 0.00012 3.13406 D62 -3.13888 0.00002 0.00000 -0.00036 -0.00036 -3.13924 D63 0.00800 0.00005 0.00000 0.00059 0.00059 0.00859 D64 0.00481 0.00001 0.00000 0.00037 0.00037 0.00519 D65 -3.13405 -0.00000 0.00000 0.00020 0.00020 -3.13384 D66 3.14108 -0.00003 0.00000 -0.00059 -0.00059 3.14050 D67 0.00222 -0.00004 0.00000 -0.00076 -0.00076 0.00146 D68 0.00709 0.00002 0.00000 0.00063 0.00063 0.00772 D69 -3.13549 -0.00004 0.00000 -0.00100 -0.00100 -3.13649 D70 -3.13723 0.00003 0.00000 0.00080 0.00080 -3.13643 D71 0.00337 -0.00002 0.00000 -0.00083 -0.00083 0.00254 D72 -0.01073 -0.00003 0.00000 -0.00116 -0.00116 -0.01189 D73 -3.13364 0.00003 0.00000 -0.00116 -0.00116 -3.13480 D74 3.13185 0.00002 0.00000 0.00045 0.00045 3.13231 D75 0.00894 0.00009 0.00000 0.00046 0.00046 0.00940 D76 -1.63907 -0.00021 0.00000 -0.01081 -0.01136 -1.65043 D77 0.42355 -0.00051 0.00000 0.01137 0.01118 0.43474 D78 3.01038 0.00045 0.00000 -0.02437 -0.02404 2.98635 D79 1.34380 0.00011 0.00000 -0.01003 -0.01078 1.33302 D80 -2.87676 -0.00019 0.00000 0.01215 0.01176 -2.86499 D81 -0.28993 0.00077 0.00000 -0.02359 -0.02346 -0.31338 D82 2.98411 0.00010 0.00000 0.00413 0.00381 2.98792 D83 -0.02740 0.00022 0.00000 0.00613 0.00607 -0.02133 D84 0.00739 -0.00025 0.00000 0.00335 0.00322 0.01061 D85 -3.00412 -0.00012 0.00000 0.00534 0.00548 -2.99864 D86 -1.26423 -0.00033 0.00000 0.00252 0.00258 -1.26165 D87 0.45324 -0.00083 0.00000 0.03473 0.03459 0.48783 D88 3.12835 0.00002 0.00000 0.00132 0.00123 3.12958 D89 1.34112 -0.00024 0.00000 -0.03204 -0.03269 1.30843 D90 -0.44715 0.00052 0.00000 -0.03250 -0.03258 -0.47972 D91 -3.11536 -0.00039 0.00000 -0.00490 -0.00518 -3.12053 D92 -1.31802 0.00029 0.00000 -0.00561 -0.00513 -1.32315 D93 1.69755 0.00017 0.00000 -0.00712 -0.00689 1.69066 D94 0.27627 -0.00039 0.00000 0.01882 0.01893 0.29521 D95 -2.99135 -0.00051 0.00000 0.01731 0.01718 -2.97417 D96 2.86937 0.00054 0.00000 -0.01199 -0.01180 2.85757 D97 -0.39825 0.00042 0.00000 -0.01350 -0.01356 -0.41181 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.238179 0.001800 NO RMS Displacement 0.046509 0.001200 NO Predicted change in Energy=-9.516036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004640 0.013439 -0.014897 2 8 0 0.013143 0.044441 1.199340 3 7 0 1.153056 -0.004097 -0.841648 4 6 0 0.786596 -0.174113 -2.201985 5 8 0 1.561985 -0.356162 -3.117730 6 6 0 -0.698259 -0.075894 -2.250093 7 1 0 -1.226882 -0.536860 -3.075402 8 6 0 -1.179149 -0.012415 -0.927014 9 1 0 -2.083217 -0.488599 -0.566844 10 6 0 2.497020 0.063053 -0.370569 11 6 0 2.860566 -0.591153 0.811814 12 6 0 4.176557 -0.513644 1.265915 13 6 0 5.135059 0.196788 0.542008 14 6 0 4.769207 0.838797 -0.642076 15 6 0 3.453248 0.780905 -1.097522 16 1 0 3.168803 1.273564 -2.019995 17 1 0 5.509144 1.390489 -1.215392 18 1 0 6.160765 0.247975 0.896646 19 1 0 4.452261 -1.017451 2.188212 20 1 0 2.115125 -1.140239 1.373557 21 6 0 -0.862543 2.715103 -0.816374 22 1 0 -0.451207 3.089760 0.110913 23 6 0 -2.045632 1.935328 -0.936647 24 1 0 -2.894450 1.890622 -0.267664 25 8 0 -2.355826 1.819791 -2.268876 26 6 0 -1.136681 1.921544 -2.889537 27 6 0 -0.278273 2.697638 -2.062721 28 1 0 0.695104 3.072677 -2.348090 29 1 0 -1.153433 1.875298 -3.970242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214663 0.000000 3 N 1.415163 2.338245 0.000000 4 C 2.330233 3.494998 1.419055 0.000000 5 O 3.491346 4.603964 2.339171 1.213654 0.000000 6 C 2.344813 3.524084 2.327283 1.488878 2.437221 7 H 3.344572 4.488763 3.307205 2.224531 2.795035 8 C 1.494651 2.438479 2.333782 2.348585 3.525792 9 H 2.217168 2.792537 3.283858 3.317894 4.451073 10 C 2.518119 2.938470 1.425715 2.517118 2.932051 11 C 3.034024 2.943123 2.448297 3.682155 4.145220 12 C 4.395815 4.201179 3.720620 4.861424 5.106577 13 C 5.163813 5.166171 4.220332 5.155210 5.144540 14 C 4.876030 5.161585 3.718446 4.395508 4.224105 15 C 3.695130 4.201461 2.443887 3.040219 2.991829 16 H 3.952248 4.672585 2.661608 2.793528 2.538286 17 H 5.799744 6.152138 4.589124 5.071864 4.716964 18 H 6.227664 6.158433 5.306821 6.217826 6.134246 19 H 5.069295 4.670251 4.592568 5.781189 6.078158 20 H 2.777216 2.419121 2.668994 3.934831 4.592646 21 C 2.948451 3.458666 3.384867 3.603768 4.539520 22 H 3.112455 3.267149 3.612891 4.187424 5.133367 23 C 2.957515 3.518018 3.741925 3.751311 4.798223 24 H 3.463009 3.743606 4.505744 4.642718 5.747237 25 O 3.730299 4.559869 4.204260 3.722223 4.561202 26 C 3.634148 4.643763 3.625581 2.926345 3.538759 27 C 3.388001 4.214905 3.292278 3.065989 3.718237 28 H 3.908896 4.713761 3.456245 3.251363 3.619499 29 H 4.522434 5.606918 4.317421 3.330245 3.616585 6 7 8 9 10 6 C 0.000000 7 H 1.083081 0.000000 8 C 1.409192 2.211987 0.000000 9 H 2.218504 2.651132 1.083426 0.000000 10 C 3.709680 4.641494 3.718810 4.617512 0.000000 11 C 4.722924 5.640978 4.435962 5.133440 1.399350 12 C 6.026423 6.931430 5.808937 6.522607 2.414850 13 C 6.472850 7.355147 6.486218 7.335041 2.794626 14 C 5.771964 6.615632 6.015704 6.980212 2.416263 15 C 4.392897 5.249013 4.702929 5.704884 1.399337 16 H 4.102213 4.869658 4.664016 5.727179 2.153424 17 H 6.461637 7.249025 6.839925 7.848282 3.398338 18 H 7.553348 8.424397 7.567554 8.405211 3.881115 19 H 6.863886 7.758174 6.513640 7.112136 3.396736 20 H 4.709438 5.596992 4.173351 4.670746 2.153075 21 C 3.142007 3.976332 2.748061 3.437444 4.303345 22 H 3.956861 4.889442 3.351221 3.990922 4.252626 23 C 2.754191 3.369916 2.131804 2.452262 4.945862 24 H 3.552530 4.069010 2.645478 2.531462 5.693729 25 O 2.518234 2.734739 2.557761 2.880954 5.499074 26 C 2.142629 2.467069 2.755630 3.478451 4.796141 27 C 2.811401 3.519568 3.073402 3.955702 4.184097 28 H 3.444498 4.153525 3.879443 4.855368 4.026826 29 H 2.640691 2.573838 3.581251 4.246838 5.437618 11 12 13 14 15 11 C 0.000000 12 C 1.394290 0.000000 13 C 2.422182 1.395522 0.000000 14 C 2.793110 2.412626 1.395736 0.000000 15 C 2.424743 2.790137 2.420277 1.393747 0.000000 16 H 3.404603 3.873872 3.404331 2.156148 1.083779 17 H 3.879618 3.399764 2.157154 1.086537 2.147602 18 H 3.406265 2.157199 1.086490 2.157121 3.404610 19 H 2.147019 1.086492 2.156520 3.399506 3.876617 20 H 1.082928 2.157245 3.405747 3.876017 3.404056 21 C 5.238690 6.336660 6.645174 5.938646 4.737744 22 H 5.000822 5.977855 6.305672 5.734680 4.694241 23 C 5.788869 7.040197 7.534672 6.908776 5.621055 24 H 6.359614 7.624401 8.246070 7.744557 6.497185 25 O 6.520280 7.785351 8.163858 7.373935 6.016369 26 C 5.999303 7.171361 7.354251 6.411157 5.057650 27 C 5.378792 6.421655 6.507152 5.563324 4.304616 28 H 5.300743 6.167921 6.027985 4.949648 3.797828 29 H 6.712945 7.844309 7.919781 6.872313 5.538206 16 17 18 19 20 16 H 0.000000 17 H 2.477550 0.000000 18 H 4.302379 2.488102 0.000000 19 H 4.960344 4.301127 2.487656 0.000000 20 H 4.295681 4.962520 4.303694 2.478092 0.000000 21 C 4.447302 6.520139 7.638587 7.155881 5.340971 22 H 4.576441 6.338170 7.239564 6.725202 5.106194 23 C 5.366741 7.579525 8.576309 7.791422 5.666397 24 H 6.341488 8.471642 9.276358 8.274199 6.080754 25 O 5.557143 7.946816 9.220816 8.617750 6.482168 26 C 4.439952 6.873993 8.389799 8.102931 6.174361 27 C 3.729899 5.993396 7.497993 7.365477 5.680287 28 H 3.076304 5.223768 6.955624 7.171012 5.797912 29 H 4.779883 7.225938 8.934891 8.815801 6.952203 21 22 23 24 25 21 C 0.000000 22 H 1.081400 0.000000 23 C 1.422047 2.229863 0.000000 24 H 2.260420 2.747851 1.081679 0.000000 25 O 2.267431 3.302089 1.372735 2.073641 0.000000 26 C 2.236715 3.292006 2.154104 3.156728 1.371819 27 C 1.376611 2.215479 2.229959 3.273819 2.264805 28 H 2.213657 2.713119 3.285935 4.313969 3.299117 29 H 3.276702 4.315538 3.162645 4.091511 2.084101 26 27 28 29 26 C 0.000000 27 C 1.422256 0.000000 28 H 2.230182 1.081458 0.000000 29 H 1.081824 2.254060 2.735358 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405417 1.334494 -0.453735 2 8 0 -0.003582 2.408818 -0.061366 3 7 0 -0.364413 0.151009 -0.550745 4 6 0 0.385033 -0.882979 -1.169548 5 8 0 -0.056142 -1.963561 -1.502210 6 6 0 1.775103 -0.367316 -1.305763 7 1 0 2.420343 -0.795363 -2.063065 8 6 0 1.782292 0.988319 -0.921025 9 1 0 2.365881 1.769276 -1.393618 10 6 0 -1.728233 0.031460 -0.152794 11 6 0 -2.617509 1.090835 -0.365147 12 6 0 -3.947640 0.964755 0.033478 13 6 0 -4.400701 -0.214430 0.626554 14 6 0 -3.511751 -1.271712 0.826560 15 6 0 -2.176379 -1.151205 0.446049 16 1 0 -1.486200 -1.973449 0.594866 17 1 0 -3.855826 -2.195667 1.283158 18 1 0 -5.439931 -0.310020 0.928756 19 1 0 -4.632552 1.792736 -0.127175 20 1 0 -2.263894 2.006026 -0.823530 21 6 0 2.127029 0.357146 1.731260 22 1 0 1.532870 0.941313 2.420570 23 6 0 3.051484 0.885531 0.788704 24 1 0 3.586817 1.824814 0.823256 25 8 0 3.753696 -0.157455 0.237814 26 6 0 2.879468 -1.211026 0.325001 27 6 0 2.011327 -0.980594 1.427745 28 1 0 1.314710 -1.699352 1.837211 29 1 0 3.247257 -2.159469 -0.043146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9546346 0.3020734 0.2793429 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.8151681393 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.014062 0.001502 -0.002759 Ang= -1.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.468455291 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083400 -0.001260454 -0.001090313 2 8 -0.001206866 0.000290601 0.000885006 3 7 0.000415220 -0.000003493 0.001091259 4 6 -0.001241150 0.001129754 0.000382622 5 8 -0.000192210 0.000534654 -0.000911575 6 6 0.000556117 -0.001010650 0.001874846 7 1 0.000796493 -0.000438436 0.000012116 8 6 0.000549224 -0.001074097 -0.001078292 9 1 -0.000391734 0.000397368 -0.000762217 10 6 -0.000712198 -0.000374082 -0.000215984 11 6 -0.000021639 -0.000721486 0.001178696 12 6 0.000047284 0.000345953 -0.000427116 13 6 0.000498255 -0.000031419 0.000208935 14 6 -0.000257245 -0.000205884 0.000188927 15 6 0.000344761 0.000723440 -0.000912205 16 1 0.000376798 -0.000247332 0.000216766 17 1 -0.000059602 0.000094601 -0.000052057 18 1 0.000056258 0.000019678 0.000024227 19 1 -0.000063386 -0.000093299 0.000024248 20 1 0.000575610 0.000286075 -0.000153219 21 6 0.000094480 -0.001428189 -0.000293708 22 1 0.000028838 0.000155004 -0.000016711 23 6 -0.000666005 0.001511173 -0.000805154 24 1 0.000441380 0.000258222 0.000616842 25 8 -0.000428108 -0.000598332 0.001556081 26 6 0.001114855 0.001908434 0.000250041 27 6 0.000013840 0.000117784 -0.001953617 28 1 0.000102477 0.000068410 0.000094371 29 1 -0.000688349 -0.000353997 0.000067182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953617 RMS 0.000710006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537880 RMS 0.000436339 Search for a saddle point. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00664 0.00542 0.01224 0.01461 0.01608 Eigenvalues --- 0.01914 0.02007 0.02166 0.02174 0.02191 Eigenvalues --- 0.02196 0.02206 0.02211 0.02216 0.02220 Eigenvalues --- 0.02223 0.02771 0.02915 0.03461 0.03754 Eigenvalues --- 0.03891 0.04156 0.04498 0.04720 0.05381 Eigenvalues --- 0.06371 0.06683 0.07123 0.07637 0.08527 Eigenvalues --- 0.09060 0.09382 0.12960 0.14762 0.14882 Eigenvalues --- 0.15644 0.15822 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16546 0.21667 0.21998 Eigenvalues --- 0.22002 0.23500 0.24974 0.24996 0.25009 Eigenvalues --- 0.25054 0.30459 0.31810 0.34226 0.34791 Eigenvalues --- 0.35588 0.35595 0.35624 0.35935 0.35975 Eigenvalues --- 0.35995 0.36047 0.36142 0.36143 0.36187 Eigenvalues --- 0.36268 0.38465 0.41107 0.41658 0.42179 Eigenvalues --- 0.42574 0.42651 0.42705 0.44784 0.46686 Eigenvalues --- 0.47091 0.47241 0.47805 0.49257 1.00440 Eigenvalues --- 1.00720 Eigenvectors required to have negative eigenvalues: R12 R10 D22 D28 D30 1 -0.37906 -0.37882 0.21891 -0.19777 -0.19651 D49 D19 D50 D51 D43 1 0.16902 0.16333 0.15819 0.15791 0.15497 RFO step: Lambda0=4.310658958D-05 Lambda=-4.00286443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01708398 RMS(Int)= 0.00012727 Iteration 2 RMS(Cart)= 0.00018541 RMS(Int)= 0.00004356 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29538 0.00088 0.00000 0.00121 0.00121 2.29659 R2 2.67427 0.00054 0.00000 0.00168 0.00165 2.67592 R3 2.82448 -0.00046 0.00000 -0.00242 -0.00242 2.82206 R4 2.68163 0.00102 0.00000 0.00400 0.00398 2.68561 R5 2.69421 0.00076 0.00000 0.00230 0.00230 2.69651 R6 2.29347 0.00048 0.00000 0.00066 0.00066 2.29413 R7 2.81357 -0.00105 0.00000 -0.00536 -0.00533 2.80824 R8 2.04673 -0.00021 0.00000 -0.00117 -0.00117 2.04556 R9 2.66299 -0.00154 0.00000 -0.00831 -0.00830 2.65469 R10 4.04898 0.00083 0.00000 0.05994 0.05995 4.10894 R11 2.04738 -0.00010 0.00000 -0.00065 -0.00065 2.04673 R12 4.02853 0.00088 0.00000 0.05378 0.05377 4.08229 R13 2.64439 0.00110 0.00000 0.00333 0.00333 2.64772 R14 2.64436 0.00103 0.00000 0.00326 0.00326 2.64762 R15 2.63483 0.00018 0.00000 0.00047 0.00047 2.63529 R16 2.04644 -0.00062 0.00000 -0.00251 -0.00251 2.04393 R17 2.63716 -0.00003 0.00000 -0.00031 -0.00031 2.63684 R18 2.05317 0.00005 0.00000 0.00008 0.00008 2.05325 R19 2.63756 0.00000 0.00000 -0.00019 -0.00019 2.63737 R20 2.05317 0.00006 0.00000 0.00009 0.00009 2.05326 R21 2.63380 0.00002 0.00000 -0.00005 -0.00005 2.63375 R22 2.05326 0.00003 0.00000 0.00002 0.00002 2.05328 R23 2.04805 -0.00040 0.00000 -0.00176 -0.00176 2.04629 R24 2.04355 0.00005 0.00000 0.00006 0.00006 2.04361 R25 2.68728 -0.00015 0.00000 -0.00338 -0.00340 2.68388 R26 2.60142 0.00048 0.00000 0.00292 0.00295 2.60436 R27 2.04408 0.00002 0.00000 -0.00014 -0.00014 2.04394 R28 2.59409 -0.00101 0.00000 -0.00404 -0.00407 2.59002 R29 2.59236 0.00053 0.00000 0.00027 0.00028 2.59264 R30 2.68767 -0.00111 0.00000 -0.00698 -0.00695 2.68072 R31 2.04435 -0.00004 0.00000 -0.00046 -0.00046 2.04389 R32 2.04366 0.00009 0.00000 0.00015 0.00015 2.04381 A1 2.18786 0.00128 0.00000 0.00696 0.00689 2.19475 A2 2.23448 -0.00150 0.00000 -0.00924 -0.00929 2.22519 A3 1.86084 0.00022 0.00000 0.00227 0.00223 1.86308 A4 1.93045 -0.00112 0.00000 -0.00557 -0.00558 1.92487 A5 2.17896 0.00143 0.00000 0.00777 0.00774 2.18670 A6 2.17223 -0.00030 0.00000 -0.00159 -0.00161 2.17061 A7 2.18499 0.00065 0.00000 0.00371 0.00364 2.18862 A8 1.85523 0.00033 0.00000 0.00212 0.00211 1.85735 A9 2.24296 -0.00099 0.00000 -0.00575 -0.00582 2.23713 A10 2.07522 0.00000 0.00000 0.00792 0.00757 2.08279 A11 1.88911 0.00033 0.00000 0.00285 0.00274 1.89185 A12 1.84960 -0.00065 0.00000 -0.01868 -0.01866 1.83094 A13 2.17493 -0.00017 0.00000 0.00771 0.00757 2.18250 A14 1.64034 0.00002 0.00000 -0.01381 -0.01375 1.62659 A15 1.73998 0.00027 0.00000 -0.00043 -0.00043 1.73955 A16 1.87912 0.00027 0.00000 0.00025 0.00026 1.87939 A17 2.05515 -0.00012 0.00000 0.00058 0.00054 2.05569 A18 1.88480 -0.00031 0.00000 -0.00479 -0.00481 1.88000 A19 2.18595 -0.00011 0.00000 0.00528 0.00525 2.19120 A20 1.74733 -0.00001 0.00000 -0.00189 -0.00190 1.74543 A21 1.63474 0.00019 0.00000 -0.00340 -0.00338 1.63137 A22 2.09678 0.00116 0.00000 0.00600 0.00600 2.10278 A23 2.09056 -0.00056 0.00000 -0.00306 -0.00306 2.08749 A24 2.09584 -0.00060 0.00000 -0.00294 -0.00294 2.09290 A25 2.08795 -0.00006 0.00000 -0.00004 -0.00004 2.08791 A26 2.09037 0.00026 0.00000 0.00210 0.00210 2.09247 A27 2.10475 -0.00020 0.00000 -0.00206 -0.00206 2.10270 A28 2.10322 0.00046 0.00000 0.00273 0.00273 2.10595 A29 2.08311 -0.00032 0.00000 -0.00225 -0.00225 2.08086 A30 2.09684 -0.00013 0.00000 -0.00047 -0.00047 2.09637 A31 2.08771 -0.00028 0.00000 -0.00259 -0.00259 2.08512 A32 2.09796 0.00014 0.00000 0.00131 0.00131 2.09927 A33 2.09751 0.00013 0.00000 0.00128 0.00128 2.09879 A34 2.10089 0.00037 0.00000 0.00205 0.00205 2.10293 A35 2.09750 -0.00008 0.00000 -0.00007 -0.00007 2.09743 A36 2.08479 -0.00029 0.00000 -0.00198 -0.00198 2.08282 A37 2.09065 0.00011 0.00000 0.00085 0.00085 2.09150 A38 2.08981 0.00020 0.00000 0.00197 0.00197 2.09178 A39 2.10258 -0.00031 0.00000 -0.00285 -0.00285 2.09972 A40 2.18825 -0.00001 0.00000 0.00013 0.00015 2.18840 A41 2.23865 -0.00019 0.00000 -0.00146 -0.00144 2.23721 A42 1.84375 0.00025 0.00000 0.00290 0.00282 1.84656 A43 1.73398 -0.00022 0.00000 -0.01020 -0.01018 1.72380 A44 1.85292 0.00004 0.00000 -0.00286 -0.00286 1.85006 A45 1.59013 -0.00007 0.00000 -0.00678 -0.00676 1.58337 A46 2.24364 0.00014 0.00000 0.00340 0.00334 2.24698 A47 1.89255 -0.00006 0.00000 0.00420 0.00406 1.89661 A48 2.00360 0.00005 0.00000 0.00365 0.00361 2.00721 A49 1.80495 0.00006 0.00000 0.00323 0.00314 1.80809 A50 1.54847 -0.00023 0.00000 -0.00987 -0.00984 1.53862 A51 1.78412 -0.00003 0.00000 -0.00239 -0.00239 1.78173 A52 1.83532 0.00006 0.00000 -0.00568 -0.00569 1.82963 A53 1.89003 0.00029 0.00000 0.00487 0.00481 1.89483 A54 2.02087 -0.00014 0.00000 0.00005 -0.00004 2.02084 A55 2.23117 -0.00004 0.00000 0.00462 0.00460 2.23577 A56 1.85156 -0.00040 0.00000 -0.00198 -0.00203 1.84953 A57 2.23510 0.00006 0.00000 -0.00118 -0.00117 2.23393 A58 2.18838 0.00031 0.00000 0.00193 0.00193 2.19032 D1 3.04044 0.00036 0.00000 0.02050 0.02062 3.06105 D2 -0.04356 0.00014 0.00000 0.00936 0.00945 -0.03411 D3 -0.10191 -0.00003 0.00000 0.00294 0.00294 -0.09897 D4 3.09728 -0.00025 0.00000 -0.00820 -0.00823 3.08905 D5 -3.11869 -0.00003 0.00000 -0.01019 -0.01012 -3.12880 D6 -0.52823 0.00002 0.00000 0.00082 0.00088 -0.52735 D7 1.29193 0.00000 0.00000 -0.00606 -0.00599 1.28594 D8 0.02369 0.00038 0.00000 0.00798 0.00796 0.03165 D9 2.61414 0.00043 0.00000 0.01898 0.01895 2.63310 D10 -1.84888 0.00041 0.00000 0.01211 0.01208 -1.83680 D11 -3.00960 -0.00023 0.00000 0.00581 0.00590 -3.00369 D12 0.13675 -0.00024 0.00000 -0.01185 -0.01182 0.12493 D13 0.07466 0.00006 0.00000 0.01727 0.01732 0.09198 D14 -3.06217 0.00005 0.00000 -0.00038 -0.00040 -3.06257 D15 0.65270 -0.00001 0.00000 -0.01840 -0.01838 0.63433 D16 -2.49353 -0.00000 0.00000 -0.01908 -0.01906 -2.51260 D17 -2.42350 -0.00025 0.00000 -0.03098 -0.03100 -2.45450 D18 0.71345 -0.00024 0.00000 -0.03167 -0.03169 0.68177 D19 -2.73532 0.00015 0.00000 -0.01657 -0.01665 -2.75197 D20 -0.11918 0.00037 0.00000 0.01615 0.01617 -0.10301 D21 1.73409 0.00053 0.00000 0.00883 0.00884 1.74293 D22 0.41124 0.00013 0.00000 -0.03504 -0.03506 0.37618 D23 3.02738 0.00035 0.00000 -0.00232 -0.00224 3.02514 D24 -1.40253 0.00051 0.00000 -0.00965 -0.00958 -1.41211 D25 0.05851 -0.00045 0.00000 -0.01472 -0.01472 0.04379 D26 -2.47968 -0.00051 0.00000 -0.02470 -0.02472 -2.50440 D27 2.02569 -0.00071 0.00000 -0.02070 -0.02071 2.00498 D28 2.63727 -0.00013 0.00000 0.02028 0.02032 2.65759 D29 0.09908 -0.00020 0.00000 0.01030 0.01032 0.10940 D30 -1.67873 -0.00039 0.00000 0.01430 0.01433 -1.66440 D31 -1.87012 0.00005 0.00000 0.00506 0.00508 -1.86505 D32 1.87487 -0.00002 0.00000 -0.00491 -0.00492 1.86995 D33 0.09706 -0.00021 0.00000 -0.00092 -0.00092 0.09615 D34 -2.70982 0.00016 0.00000 0.00220 0.00225 -2.70757 D35 -0.81714 0.00041 0.00000 0.00490 0.00492 -0.81222 D36 1.54164 0.00037 0.00000 0.00565 0.00568 1.54732 D37 1.45118 0.00032 0.00000 0.00376 0.00371 1.45489 D38 -2.93932 0.00056 0.00000 0.00646 0.00638 -2.93294 D39 -0.58054 0.00052 0.00000 0.00721 0.00713 -0.57341 D40 -0.75015 0.00043 0.00000 -0.00052 -0.00049 -0.75064 D41 1.14254 0.00067 0.00000 0.00218 0.00218 1.14471 D42 -2.78187 0.00064 0.00000 0.00293 0.00293 -2.77894 D43 0.60815 0.00070 0.00000 -0.00277 -0.00272 0.60542 D44 -1.74554 0.00064 0.00000 0.00061 0.00061 -1.74493 D45 2.50861 0.00061 0.00000 -0.00051 -0.00051 2.50811 D46 -1.35465 0.00051 0.00000 -0.00067 -0.00065 -1.35530 D47 2.57485 0.00045 0.00000 0.00270 0.00268 2.57754 D48 0.54582 0.00042 0.00000 0.00159 0.00156 0.54738 D49 2.71572 0.00057 0.00000 -0.00483 -0.00479 2.71093 D50 0.36203 0.00051 0.00000 -0.00146 -0.00146 0.36058 D51 -1.66700 0.00048 0.00000 -0.00257 -0.00258 -1.66958 D52 -3.13672 0.00002 0.00000 -0.00075 -0.00074 -3.13747 D53 -0.01111 0.00000 0.00000 -0.00024 -0.00024 -0.01135 D54 0.00953 0.00001 0.00000 -0.00006 -0.00006 0.00947 D55 3.13514 -0.00001 0.00000 0.00045 0.00045 3.13559 D56 -3.13374 -0.00005 0.00000 -0.00367 -0.00367 -3.13740 D57 -0.01069 -0.00010 0.00000 -0.00578 -0.00578 -0.01647 D58 0.00322 -0.00004 0.00000 -0.00433 -0.00432 -0.00111 D59 3.12626 -0.00008 0.00000 -0.00644 -0.00644 3.11982 D60 -0.01376 0.00001 0.00000 0.00357 0.00357 -0.01020 D61 3.13406 0.00001 0.00000 0.00156 0.00156 3.13562 D62 -3.13924 0.00002 0.00000 0.00302 0.00302 -3.13622 D63 0.00859 0.00003 0.00000 0.00101 0.00101 0.00960 D64 0.00519 -0.00002 0.00000 -0.00271 -0.00271 0.00247 D65 -3.13384 -0.00001 0.00000 -0.00188 -0.00188 -3.13572 D66 3.14050 -0.00002 0.00000 -0.00069 -0.00069 3.13980 D67 0.00146 -0.00002 0.00000 0.00014 0.00014 0.00161 D68 0.00772 -0.00000 0.00000 -0.00170 -0.00170 0.00603 D69 -3.13649 -0.00000 0.00000 0.00170 0.00171 -3.13479 D70 -3.13643 -0.00000 0.00000 -0.00253 -0.00253 -3.13896 D71 0.00254 -0.00001 0.00000 0.00087 0.00087 0.00341 D72 -0.01189 0.00003 0.00000 0.00520 0.00520 -0.00669 D73 -3.13480 0.00007 0.00000 0.00727 0.00727 -3.12752 D74 3.13231 0.00003 0.00000 0.00182 0.00182 3.13413 D75 0.00940 0.00007 0.00000 0.00390 0.00390 0.01329 D76 -1.65043 -0.00007 0.00000 0.00586 0.00585 -1.64458 D77 0.43474 -0.00014 0.00000 -0.00634 -0.00635 0.42838 D78 2.98635 0.00009 0.00000 0.01586 0.01588 3.00223 D79 1.33302 0.00018 0.00000 0.01558 0.01559 1.34861 D80 -2.86499 0.00011 0.00000 0.00338 0.00338 -2.86161 D81 -0.31338 0.00034 0.00000 0.02558 0.02562 -0.28776 D82 2.98792 -0.00005 0.00000 -0.00413 -0.00413 2.98380 D83 -0.02133 0.00015 0.00000 0.00563 0.00562 -0.01571 D84 0.01061 -0.00034 0.00000 -0.01444 -0.01444 -0.00383 D85 -2.99864 -0.00014 0.00000 -0.00468 -0.00470 -3.00334 D86 -1.26165 -0.00013 0.00000 -0.01393 -0.01393 -1.27557 D87 0.48783 -0.00039 0.00000 -0.02670 -0.02671 0.46112 D88 3.12958 -0.00015 0.00000 -0.00803 -0.00801 3.12157 D89 1.30843 -0.00011 0.00000 0.01086 0.01086 1.31929 D90 -0.47972 -0.00002 0.00000 0.01643 0.01646 -0.46326 D91 -3.12053 -0.00018 0.00000 -0.00038 -0.00036 -3.12089 D92 -1.32315 0.00027 0.00000 0.00898 0.00896 -1.31419 D93 1.69066 0.00006 0.00000 -0.00074 -0.00076 1.68990 D94 0.29521 0.00008 0.00000 -0.00135 -0.00137 0.29383 D95 -2.97417 -0.00013 0.00000 -0.01107 -0.01110 -2.98527 D96 2.85757 0.00025 0.00000 0.01641 0.01643 2.87400 D97 -0.41181 0.00004 0.00000 0.00669 0.00671 -0.40510 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.065218 0.001800 NO RMS Displacement 0.017142 0.001200 NO Predicted change in Energy=-1.813046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007714 -0.014495 -0.017443 2 8 0 -0.016585 0.020159 1.197335 3 7 0 1.147376 -0.019957 -0.836528 4 6 0 0.782695 -0.172041 -2.201658 5 8 0 1.556092 -0.347714 -3.120785 6 6 0 -0.700280 -0.090628 -2.251831 7 1 0 -1.227346 -0.528014 -3.090057 8 6 0 -1.185884 -0.032755 -0.934902 9 1 0 -2.096173 -0.498956 -0.578395 10 6 0 2.492283 0.054228 -0.365521 11 6 0 2.864209 -0.582449 0.825878 12 6 0 4.182421 -0.494243 1.272275 13 6 0 5.136597 0.211241 0.538202 14 6 0 4.762771 0.835744 -0.652616 15 6 0 3.446662 0.764409 -1.105639 16 1 0 3.162745 1.239052 -2.036589 17 1 0 5.497856 1.382781 -1.236558 18 1 0 6.163178 0.271385 0.889025 19 1 0 4.462369 -0.985807 2.199934 20 1 0 2.125896 -1.125913 1.399814 21 6 0 -0.851337 2.704152 -0.806620 22 1 0 -0.435871 3.060660 0.126002 23 6 0 -2.046637 1.948607 -0.938984 24 1 0 -2.897432 1.905439 -0.272534 25 8 0 -2.347811 1.833813 -2.271130 26 6 0 -1.127493 1.944109 -2.888347 27 6 0 -0.266586 2.703083 -2.054585 28 1 0 0.711720 3.071618 -2.331750 29 1 0 -1.140994 1.899077 -3.968906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215305 0.000000 3 N 1.416037 2.343718 0.000000 4 C 2.328166 3.496990 1.421161 0.000000 5 O 3.491024 4.610293 2.343566 1.214001 0.000000 6 C 2.340498 3.518020 2.328499 1.486055 2.431540 7 H 3.345469 4.488671 3.312977 2.226261 2.789441 8 C 1.493368 2.432385 2.335368 2.345074 3.520754 9 H 2.216085 2.783412 3.288872 3.321105 4.452601 10 C 2.525048 2.956028 1.426929 2.518985 2.937599 11 C 3.046589 2.966495 2.455098 3.696905 4.164423 12 C 4.410302 4.231061 3.726056 4.871361 5.120356 13 C 5.179154 5.198678 4.225781 5.158507 5.149819 14 C 4.887114 5.189388 3.719830 4.388185 4.216067 15 C 3.704534 4.225124 2.444252 3.029012 2.978571 16 H 3.962340 4.695967 2.662135 2.771834 2.504923 17 H 5.809468 6.179776 4.588505 5.057829 4.699195 18 H 6.243662 6.192547 5.312314 6.220815 6.138982 19 H 5.083488 4.698744 4.598059 5.794499 6.096200 20 H 2.792160 2.438177 2.679900 3.960386 4.622346 21 C 2.953903 3.452023 3.378835 3.590081 4.523822 22 H 3.108130 3.250877 3.594905 4.165724 5.111414 23 C 2.976611 3.521914 3.753326 3.754545 4.797187 24 H 3.478749 3.743538 4.515054 4.645512 5.746574 25 O 3.737833 4.555678 4.208429 3.718648 4.552080 26 C 3.651318 4.650645 3.639031 2.932312 3.536681 27 C 3.406198 4.223217 3.301196 3.064140 3.710297 28 H 3.923989 4.721892 3.461693 3.247042 3.609346 29 H 4.534329 5.611121 4.327947 3.333658 3.611323 6 7 8 9 10 6 C 0.000000 7 H 1.082464 0.000000 8 C 1.404800 2.211717 0.000000 9 H 2.217124 2.657847 1.083082 0.000000 10 C 3.711012 4.647338 3.722993 4.626582 0.000000 11 C 4.734951 5.663774 4.450367 5.156001 1.401113 12 C 6.035147 6.949580 5.822654 6.545666 2.416560 13 C 6.476461 7.362781 6.496409 7.352832 2.798886 14 C 5.767199 6.609271 6.018345 6.987993 2.418327 15 C 4.386567 5.239716 4.703732 5.709386 1.401060 16 H 4.091129 4.848218 4.662808 5.727410 2.155410 17 H 6.451248 7.232907 6.838649 7.851330 3.399592 18 H 7.556658 8.431606 7.578121 8.423991 3.885423 19 H 6.875500 7.782444 6.529798 7.139370 3.397715 20 H 4.732187 5.635660 4.196877 4.704493 2.154851 21 C 3.149961 3.975220 2.760261 3.444068 4.289110 22 H 3.956592 4.883447 3.355183 3.990444 4.225437 23 C 2.773937 3.381125 2.160256 2.474478 4.951699 24 H 3.567826 4.080358 2.669218 2.552779 5.699532 25 O 2.533418 2.739400 2.572869 2.893179 5.497707 26 C 2.174355 2.482348 2.779811 3.498969 4.799905 27 C 2.834046 3.526365 3.095740 3.972351 4.180996 28 H 3.464092 4.158409 3.897334 4.869036 4.017599 29 H 2.664865 2.582752 3.597106 4.261279 5.439536 11 12 13 14 15 11 C 0.000000 12 C 1.394537 0.000000 13 C 2.424138 1.395357 0.000000 14 C 2.793162 2.410576 1.395635 0.000000 15 C 2.425702 2.789269 2.421588 1.393723 0.000000 16 H 3.405981 3.872032 3.403239 2.153630 1.082849 17 H 3.879673 3.398210 2.157032 1.086548 2.146374 18 H 3.408256 2.157884 1.086537 2.157846 3.406056 19 H 2.145889 1.086534 2.156122 3.397842 3.875787 20 H 1.081602 2.155126 3.405096 3.874749 3.405148 21 C 5.222268 6.315874 6.624086 5.918858 4.724914 22 H 4.965138 5.939689 6.272280 5.708098 4.675871 23 C 5.799775 7.046868 7.536535 6.905686 5.621959 24 H 6.371233 7.633429 8.250650 7.743864 6.499503 25 O 6.526479 7.785852 8.157294 7.360442 6.006489 26 C 6.009380 7.172972 7.347306 6.397045 5.049023 27 C 5.375282 6.409723 6.490470 5.544989 4.295016 28 H 5.287346 6.144113 5.999826 4.922361 3.782389 29 H 6.722319 7.844534 7.910181 6.854407 5.525609 16 17 18 19 20 16 H 0.000000 17 H 2.472539 0.000000 18 H 4.300953 2.489168 0.000000 19 H 4.958543 4.300223 2.488325 0.000000 20 H 4.298486 4.961262 4.302672 2.473646 0.000000 21 C 4.446594 6.499471 7.615575 7.133767 5.329322 22 H 4.576581 6.315138 7.204839 6.683400 5.070764 23 C 5.370835 7.571531 8.576464 7.799406 5.686183 24 H 6.346788 8.466604 9.279763 8.284870 6.100793 25 O 5.547520 7.926428 9.212203 8.620859 6.499989 26 C 4.430434 6.851186 8.379763 8.106884 6.196604 27 C 3.728810 5.970021 7.477958 7.353356 5.684897 28 H 3.074564 5.192178 6.923372 7.146063 5.791695 29 H 4.763576 7.197681 8.921872 8.819003 6.974690 21 22 23 24 25 21 C 0.000000 22 H 1.081431 0.000000 23 C 1.420250 2.228323 0.000000 24 H 2.260463 2.748208 1.081606 0.000000 25 O 2.267534 3.302561 1.370582 2.074029 0.000000 26 C 2.233275 3.288058 2.155194 3.158584 1.371968 27 C 1.378169 2.216185 2.232124 3.276170 2.265837 28 H 2.214543 2.712495 3.287778 4.315822 3.300994 29 H 3.275989 4.314481 3.162763 4.092467 2.084014 26 27 28 29 26 C 0.000000 27 C 1.418578 0.000000 28 H 2.227955 1.081536 0.000000 29 H 1.081581 2.252918 2.736363 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409897 1.347067 -0.466387 2 8 0 0.017224 2.423652 -0.061738 3 7 0 -0.365675 0.166166 -0.561901 4 6 0 0.388513 -0.870392 -1.175454 5 8 0 -0.048013 -1.951036 -1.515235 6 6 0 1.773608 -0.352135 -1.321335 7 1 0 2.428078 -0.789758 -2.064224 8 6 0 1.785635 0.997009 -0.930018 9 1 0 2.378989 1.779745 -1.386440 10 6 0 -1.728914 0.040473 -0.159524 11 6 0 -2.624287 1.102809 -0.340816 12 6 0 -3.951533 0.962429 0.063468 13 6 0 -4.399009 -0.229149 0.635246 14 6 0 -3.505085 -1.287394 0.804993 15 6 0 -2.173388 -1.157655 0.414846 16 1 0 -1.485440 -1.985078 0.535932 17 1 0 -3.842742 -2.222588 1.243156 18 1 0 -5.435790 -0.333653 0.943023 19 1 0 -4.638907 1.792411 -0.075111 20 1 0 -2.279449 2.029534 -0.779142 21 6 0 2.108379 0.344102 1.732422 22 1 0 1.503770 0.928312 2.412599 23 6 0 3.054695 0.870781 0.813616 24 1 0 3.593126 1.807749 0.858948 25 8 0 3.749164 -0.170000 0.254168 26 6 0 2.874629 -1.223723 0.338757 27 6 0 1.996888 -0.995759 1.429612 28 1 0 1.291054 -1.711877 1.827978 29 1 0 3.239886 -2.169663 -0.037543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9475682 0.3021868 0.2793369 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1289.7132089592 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.60D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.004309 0.000572 0.000267 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.468813261 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555490 0.001772010 0.000290001 2 8 0.000686242 -0.001017986 0.000186982 3 7 0.000522126 -0.000272447 0.000840454 4 6 -0.000903843 -0.001640225 0.000122497 5 8 0.000312002 0.001379779 -0.000205985 6 6 -0.000548180 -0.001702527 0.004304688 7 1 0.000874635 -0.000333056 -0.000306902 8 6 0.002851079 -0.004380250 -0.003601113 9 1 -0.000923611 0.001224615 -0.000801937 10 6 -0.000233639 -0.000039592 -0.000215577 11 6 -0.000144063 0.000405651 -0.000513067 12 6 -0.000068268 0.000285555 0.000020271 13 6 0.000040364 -0.000056767 0.000035711 14 6 -0.000053891 -0.000346923 -0.000102615 15 6 0.000073875 0.000126073 0.000264282 16 1 -0.000000789 0.000081221 -0.000033973 17 1 -0.000000842 0.000110875 -0.000040190 18 1 -0.000034171 0.000010184 0.000020132 19 1 -0.000044157 -0.000083881 0.000050445 20 1 -0.000392912 -0.000128543 0.000201027 21 6 -0.002576757 -0.001432274 0.000953772 22 1 -0.000215463 0.000249271 -0.000002986 23 6 0.000248315 0.004804860 -0.000287588 24 1 0.000573472 -0.000316848 0.000527862 25 8 0.001583120 -0.000878068 0.001752136 26 6 -0.000407037 0.005251343 -0.000869602 27 6 0.000056092 -0.002376215 -0.002644454 28 1 -0.000019218 -0.000030513 0.000006454 29 1 -0.000698994 -0.000665322 0.000049275 ------------------------------------------------------------------- Cartesian Forces: Max 0.005251343 RMS 0.001359764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814407 RMS 0.000548533 Search for a saddle point. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02049 0.00289 0.01216 0.01458 0.01689 Eigenvalues --- 0.01909 0.01991 0.02119 0.02169 0.02191 Eigenvalues --- 0.02192 0.02201 0.02211 0.02216 0.02220 Eigenvalues --- 0.02223 0.02475 0.02919 0.03480 0.03749 Eigenvalues --- 0.03860 0.04326 0.04513 0.04864 0.05394 Eigenvalues --- 0.06414 0.06682 0.07121 0.07634 0.08557 Eigenvalues --- 0.09110 0.09383 0.12951 0.14759 0.14880 Eigenvalues --- 0.15647 0.15826 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16571 0.21690 0.21998 Eigenvalues --- 0.22004 0.23506 0.24981 0.25005 0.25032 Eigenvalues --- 0.25227 0.30400 0.31812 0.34230 0.34792 Eigenvalues --- 0.35588 0.35595 0.35624 0.35935 0.35976 Eigenvalues --- 0.35996 0.36052 0.36142 0.36143 0.36187 Eigenvalues --- 0.36269 0.38446 0.41111 0.41677 0.42150 Eigenvalues --- 0.42468 0.42627 0.42706 0.44784 0.46687 Eigenvalues --- 0.47093 0.47241 0.47805 0.49258 1.00438 Eigenvalues --- 1.00720 Eigenvectors required to have negative eigenvalues: R10 R12 D22 D17 D28 1 0.51399 0.48644 -0.18957 -0.17303 0.16983 D87 D18 D90 D19 D26 1 -0.16174 -0.15905 0.15816 -0.15283 -0.14778 RFO step: Lambda0=7.037393231D-04 Lambda=-1.27166007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06964617 RMS(Int)= 0.00205265 Iteration 2 RMS(Cart)= 0.00298670 RMS(Int)= 0.00047236 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00047235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29659 0.00015 0.00000 -0.00015 -0.00015 2.29644 R2 2.67592 -0.00093 0.00000 0.00274 0.00280 2.67872 R3 2.82206 0.00011 0.00000 -0.00545 -0.00567 2.81639 R4 2.68561 0.00016 0.00000 0.00106 0.00133 2.68694 R5 2.69651 -0.00090 0.00000 -0.00104 -0.00104 2.69546 R6 2.29413 0.00015 0.00000 0.00070 0.00070 2.29482 R7 2.80824 -0.00016 0.00000 0.00297 0.00306 2.81130 R8 2.04556 -0.00005 0.00000 0.00060 0.00060 2.04616 R9 2.65469 -0.00281 0.00000 0.00865 0.00820 2.66288 R10 4.10894 0.00260 0.00000 -0.08594 -0.08584 4.02309 R11 2.04673 -0.00001 0.00000 0.00026 0.00026 2.04699 R12 4.08229 0.00244 0.00000 -0.09529 -0.09548 3.98681 R13 2.64772 -0.00061 0.00000 -0.00055 -0.00055 2.64717 R14 2.64762 -0.00008 0.00000 0.00119 0.00120 2.64882 R15 2.63529 -0.00011 0.00000 -0.00049 -0.00049 2.63480 R16 2.04393 0.00044 0.00000 0.00018 0.00018 2.04411 R17 2.63684 -0.00002 0.00000 -0.00087 -0.00087 2.63598 R18 2.05325 0.00007 0.00000 0.00016 0.00016 2.05341 R19 2.63737 0.00009 0.00000 -0.00031 -0.00031 2.63706 R20 2.05326 -0.00003 0.00000 -0.00023 -0.00023 2.05303 R21 2.63375 -0.00005 0.00000 -0.00058 -0.00058 2.63317 R22 2.05328 0.00008 0.00000 0.00019 0.00019 2.05347 R23 2.04629 0.00006 0.00000 -0.00127 -0.00127 2.04502 R24 2.04361 -0.00000 0.00000 0.00020 0.00020 2.04381 R25 2.68388 -0.00251 0.00000 0.00750 0.00789 2.69177 R26 2.60436 0.00173 0.00000 -0.00633 -0.00605 2.59832 R27 2.04394 -0.00011 0.00000 0.00024 0.00024 2.04418 R28 2.59002 -0.00093 0.00000 0.00534 0.00488 2.59490 R29 2.59264 -0.00072 0.00000 0.00133 0.00175 2.59440 R30 2.68072 -0.00224 0.00000 0.00900 0.00876 2.68948 R31 2.04389 -0.00001 0.00000 0.00061 0.00061 2.04450 R32 2.04381 -0.00003 0.00000 0.00003 0.00003 2.04384 A1 2.19475 -0.00068 0.00000 -0.00134 -0.00118 2.19357 A2 2.22519 0.00089 0.00000 0.00277 0.00292 2.22811 A3 1.86308 -0.00020 0.00000 -0.00103 -0.00158 1.86150 A4 1.92487 -0.00022 0.00000 -0.00008 0.00003 1.92490 A5 2.18670 -0.00083 0.00000 -0.00418 -0.00425 2.18245 A6 2.17061 0.00106 0.00000 0.00468 0.00461 2.17522 A7 2.18862 -0.00004 0.00000 0.00107 0.00090 2.18953 A8 1.85735 -0.00027 0.00000 0.00325 0.00311 1.86046 A9 2.23713 0.00032 0.00000 -0.00393 -0.00407 2.23306 A10 2.08279 -0.00014 0.00000 -0.01749 -0.01815 2.06463 A11 1.89185 0.00028 0.00000 -0.00566 -0.00610 1.88575 A12 1.83094 -0.00017 0.00000 0.03145 0.03312 1.86406 A13 2.18250 -0.00004 0.00000 -0.00004 0.00013 2.18263 A14 1.62659 -0.00015 0.00000 0.01148 0.01177 1.63836 A15 1.73955 0.00014 0.00000 0.00255 0.00070 1.74025 A16 1.87939 0.00042 0.00000 0.00470 0.00516 1.88455 A17 2.05569 0.00017 0.00000 0.00467 0.00441 2.06009 A18 1.88000 -0.00065 0.00000 -0.01961 -0.01931 1.86069 A19 2.19120 -0.00032 0.00000 -0.01603 -0.01620 2.17500 A20 1.74543 0.00033 0.00000 0.01022 0.00860 1.75403 A21 1.63137 -0.00021 0.00000 0.01692 0.01823 1.64960 A22 2.10278 -0.00115 0.00000 -0.00438 -0.00439 2.09839 A23 2.08749 0.00092 0.00000 0.00508 0.00507 2.09256 A24 2.09290 0.00023 0.00000 -0.00066 -0.00067 2.09222 A25 2.08791 0.00004 0.00000 0.00021 0.00021 2.08812 A26 2.09247 -0.00013 0.00000 0.00027 0.00027 2.09274 A27 2.10270 0.00009 0.00000 -0.00052 -0.00052 2.10218 A28 2.10595 -0.00004 0.00000 0.00127 0.00127 2.10722 A29 2.08086 -0.00006 0.00000 -0.00210 -0.00210 2.07876 A30 2.09637 0.00010 0.00000 0.00083 0.00083 2.09719 A31 2.08512 -0.00006 0.00000 -0.00182 -0.00183 2.08330 A32 2.09927 0.00001 0.00000 0.00082 0.00082 2.10008 A33 2.09879 0.00005 0.00000 0.00101 0.00101 2.09980 A34 2.10293 -0.00001 0.00000 0.00173 0.00173 2.10466 A35 2.09743 0.00006 0.00000 0.00036 0.00035 2.09779 A36 2.08282 -0.00005 0.00000 -0.00208 -0.00209 2.08073 A37 2.09150 -0.00016 0.00000 -0.00072 -0.00072 2.09077 A38 2.09178 0.00011 0.00000 0.00242 0.00242 2.09420 A39 2.09972 0.00005 0.00000 -0.00176 -0.00176 2.09796 A40 2.18840 0.00002 0.00000 -0.00088 -0.00086 2.18753 A41 2.23721 0.00017 0.00000 -0.00033 -0.00049 2.23672 A42 1.84656 -0.00020 0.00000 0.00076 0.00084 1.84741 A43 1.72380 -0.00003 0.00000 0.03873 0.03862 1.76242 A44 1.85006 -0.00005 0.00000 -0.00082 0.00010 1.85016 A45 1.58337 -0.00047 0.00000 -0.00297 -0.00411 1.57926 A46 2.24698 0.00009 0.00000 -0.01533 -0.01580 2.23118 A47 1.89661 0.00005 0.00000 -0.00769 -0.00789 1.88872 A48 2.00721 0.00012 0.00000 0.00324 0.00335 2.01056 A49 1.80809 0.00067 0.00000 -0.00561 -0.00600 1.80210 A50 1.53862 -0.00025 0.00000 0.02996 0.02934 1.56796 A51 1.78173 -0.00050 0.00000 -0.01694 -0.01762 1.76412 A52 1.82963 -0.00005 0.00000 0.01498 0.01586 1.84549 A53 1.89483 -0.00018 0.00000 -0.00434 -0.00410 1.89073 A54 2.02084 0.00012 0.00000 -0.00718 -0.00779 2.01305 A55 2.23577 0.00045 0.00000 -0.00186 -0.00168 2.23409 A56 1.84953 -0.00005 0.00000 -0.00150 -0.00198 1.84754 A57 2.23393 0.00005 0.00000 0.00243 0.00262 2.23655 A58 2.19032 0.00003 0.00000 -0.00112 -0.00090 2.18942 D1 3.06105 -0.00036 0.00000 -0.03526 -0.03465 3.02641 D2 -0.03411 -0.00042 0.00000 -0.04514 -0.04493 -0.07904 D3 -0.09897 -0.00004 0.00000 -0.01315 -0.01274 -0.11172 D4 3.08905 -0.00011 0.00000 -0.02303 -0.02303 3.06602 D5 -3.12880 0.00036 0.00000 0.05185 0.05158 -3.07723 D6 -0.52735 0.00066 0.00000 0.03608 0.03584 -0.49151 D7 1.28594 0.00008 0.00000 0.04668 0.04800 1.33394 D8 0.03165 0.00005 0.00000 0.02930 0.02916 0.06081 D9 2.63310 0.00036 0.00000 0.01353 0.01343 2.64652 D10 -1.83680 -0.00022 0.00000 0.02413 0.02558 -1.81121 D11 -3.00369 -0.00050 0.00000 -0.03649 -0.03727 -3.04097 D12 0.12493 0.00001 0.00000 -0.00673 -0.00722 0.11772 D13 0.09198 -0.00050 0.00000 -0.02700 -0.02732 0.06466 D14 -3.06257 0.00002 0.00000 0.00276 0.00273 -3.05984 D15 0.63433 -0.00025 0.00000 -0.06844 -0.06820 0.56613 D16 -2.51260 -0.00012 0.00000 -0.05980 -0.05954 -2.57214 D17 -2.45450 -0.00029 0.00000 -0.07950 -0.07975 -2.53425 D18 0.68177 -0.00015 0.00000 -0.07086 -0.07110 0.61066 D19 -2.75197 -0.00017 0.00000 0.06680 0.06620 -2.68577 D20 -0.10301 -0.00001 0.00000 0.02587 0.02613 -0.07689 D21 1.74293 0.00017 0.00000 0.03986 0.03859 1.78152 D22 0.37618 0.00036 0.00000 0.09772 0.09730 0.47347 D23 3.02514 0.00052 0.00000 0.05679 0.05722 3.08236 D24 -1.41211 0.00070 0.00000 0.07078 0.06969 -1.34242 D25 0.04379 -0.00001 0.00000 -0.03374 -0.03382 0.00996 D26 -2.50440 -0.00057 0.00000 -0.02539 -0.02561 -2.53002 D27 2.00498 -0.00045 0.00000 -0.04949 -0.04977 1.95521 D28 2.65759 0.00014 0.00000 -0.08391 -0.08396 2.57363 D29 0.10940 -0.00042 0.00000 -0.07555 -0.07575 0.03366 D30 -1.66440 -0.00031 0.00000 -0.09966 -0.09990 -1.76430 D31 -1.86505 0.00004 0.00000 -0.06756 -0.06855 -1.93360 D32 1.86995 -0.00052 0.00000 -0.05920 -0.06033 1.80961 D33 0.09615 -0.00041 0.00000 -0.08331 -0.08449 0.01166 D34 -2.70757 0.00040 0.00000 0.08600 0.08612 -2.62146 D35 -0.81222 0.00015 0.00000 0.08736 0.08720 -0.72501 D36 1.54732 0.00035 0.00000 0.08369 0.08373 1.63105 D37 1.45489 0.00064 0.00000 0.09337 0.09304 1.54792 D38 -2.93294 0.00039 0.00000 0.09473 0.09412 -2.83882 D39 -0.57341 0.00060 0.00000 0.09106 0.09065 -0.48276 D40 -0.75064 0.00070 0.00000 0.09002 0.08973 -0.66092 D41 1.14471 0.00044 0.00000 0.09138 0.09081 1.23553 D42 -2.77894 0.00065 0.00000 0.08770 0.08734 -2.69160 D43 0.60542 0.00053 0.00000 0.09812 0.09810 0.70353 D44 -1.74493 0.00046 0.00000 0.09471 0.09423 -1.65070 D45 2.50811 0.00050 0.00000 0.09240 0.09203 2.60013 D46 -1.35530 0.00014 0.00000 0.09501 0.09518 -1.26012 D47 2.57754 0.00007 0.00000 0.09159 0.09130 2.66884 D48 0.54738 0.00011 0.00000 0.08929 0.08910 0.63648 D49 2.71093 0.00046 0.00000 0.10497 0.10505 2.81598 D50 0.36058 0.00039 0.00000 0.10156 0.10118 0.46175 D51 -1.66958 0.00043 0.00000 0.09925 0.09897 -1.57060 D52 -3.13747 0.00010 0.00000 0.00566 0.00563 -3.13183 D53 -0.01135 0.00003 0.00000 0.00279 0.00276 -0.00859 D54 0.00947 -0.00003 0.00000 -0.00304 -0.00304 0.00644 D55 3.13559 -0.00011 0.00000 -0.00591 -0.00590 3.12968 D56 -3.13740 0.00000 0.00000 -0.00385 -0.00387 -3.14127 D57 -0.01647 -0.00005 0.00000 -0.00710 -0.00712 -0.02360 D58 -0.00111 0.00014 0.00000 0.00474 0.00474 0.00363 D59 3.11982 0.00008 0.00000 0.00148 0.00149 3.12131 D60 -0.01020 -0.00007 0.00000 -0.00029 -0.00029 -0.01049 D61 3.13562 -0.00001 0.00000 0.00108 0.00108 3.13670 D62 -3.13622 0.00001 0.00000 0.00259 0.00258 -3.13364 D63 0.00960 0.00006 0.00000 0.00396 0.00395 0.01355 D64 0.00247 0.00007 0.00000 0.00189 0.00189 0.00437 D65 -3.13572 0.00003 0.00000 -0.00009 -0.00009 -3.13581 D66 3.13980 0.00002 0.00000 0.00050 0.00050 3.14030 D67 0.00161 -0.00003 0.00000 -0.00148 -0.00148 0.00013 D68 0.00603 0.00003 0.00000 -0.00016 -0.00016 0.00587 D69 -3.13479 -0.00008 0.00000 -0.00371 -0.00372 -3.13850 D70 -3.13896 0.00008 0.00000 0.00182 0.00182 -3.13714 D71 0.00341 -0.00004 0.00000 -0.00173 -0.00173 0.00168 D72 -0.00669 -0.00013 0.00000 -0.00314 -0.00315 -0.00984 D73 -3.12752 -0.00008 0.00000 0.00007 0.00006 -3.12747 D74 3.13413 -0.00002 0.00000 0.00038 0.00037 3.13450 D75 0.01329 0.00003 0.00000 0.00359 0.00358 0.01688 D76 -1.64458 -0.00028 0.00000 -0.01554 -0.01654 -1.66112 D77 0.42838 -0.00032 0.00000 0.01257 0.01223 0.44062 D78 3.00223 0.00023 0.00000 -0.02450 -0.02395 2.97828 D79 1.34861 -0.00032 0.00000 -0.01852 -0.01995 1.32866 D80 -2.86161 -0.00036 0.00000 0.00959 0.00883 -2.85278 D81 -0.28776 0.00019 0.00000 -0.02748 -0.02736 -0.31512 D82 2.98380 0.00016 0.00000 0.00584 0.00522 2.98902 D83 -0.01571 -0.00003 0.00000 0.00745 0.00732 -0.00839 D84 -0.00383 0.00021 0.00000 0.00899 0.00879 0.00496 D85 -3.00334 0.00002 0.00000 0.01060 0.01089 -2.99245 D86 -1.27557 -0.00014 0.00000 -0.00490 -0.00451 -1.28009 D87 0.46112 -0.00033 0.00000 0.03451 0.03432 0.49543 D88 3.12157 0.00013 0.00000 -0.00305 -0.00313 3.11844 D89 1.31929 -0.00008 0.00000 -0.03726 -0.03838 1.28091 D90 -0.46326 0.00053 0.00000 -0.02929 -0.02946 -0.49272 D91 -3.12089 -0.00024 0.00000 -0.00653 -0.00716 -3.12806 D92 -1.31419 -0.00013 0.00000 -0.01261 -0.01155 -1.32574 D93 1.68990 0.00006 0.00000 -0.01379 -0.01320 1.67670 D94 0.29383 -0.00060 0.00000 0.01290 0.01308 0.30692 D95 -2.98527 -0.00042 0.00000 0.01172 0.01143 -2.97384 D96 2.87400 0.00014 0.00000 -0.01559 -0.01528 2.85872 D97 -0.40510 0.00032 0.00000 -0.01677 -0.01693 -0.42203 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.332746 0.001800 NO RMS Displacement 0.069541 0.001200 NO Predicted change in Energy=-4.328753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010406 -0.065263 -0.038527 2 8 0 -0.021394 -0.122104 1.175319 3 7 0 1.148412 -0.021718 -0.853762 4 6 0 0.789205 -0.112618 -2.226500 5 8 0 1.568064 -0.201163 -3.153986 6 6 0 -0.696235 -0.052784 -2.281889 7 1 0 -1.197669 -0.517558 -3.121511 8 6 0 -1.181906 -0.032609 -0.959246 9 1 0 -2.099121 -0.507740 -0.633166 10 6 0 2.487998 0.054188 -0.369717 11 6 0 2.835743 -0.556751 0.841946 12 6 0 4.146125 -0.464937 1.309361 13 6 0 5.117773 0.217973 0.577735 14 6 0 4.767126 0.818317 -0.632215 15 6 0 3.459059 0.745831 -1.106882 16 1 0 3.196887 1.202436 -2.052338 17 1 0 5.513925 1.351242 -1.214530 18 1 0 6.138084 0.280819 0.945588 19 1 0 4.405211 -0.938213 2.252561 20 1 0 2.084269 -1.081201 1.416671 21 6 0 -0.769438 2.694856 -0.834986 22 1 0 -0.284848 3.060061 0.060291 23 6 0 -1.966572 1.923628 -0.867663 24 1 0 -2.756990 1.893723 -0.129767 25 8 0 -2.381821 1.830725 -2.173232 26 6 0 -1.210544 1.923581 -2.883396 27 6 0 -0.284909 2.690799 -2.121747 28 1 0 0.667776 3.058551 -2.477990 29 1 0 -1.317075 1.884518 -3.959335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215226 0.000000 3 N 1.417520 2.344290 0.000000 4 C 2.329988 3.497074 1.421865 0.000000 5 O 3.495156 4.612538 2.345066 1.214369 0.000000 6 C 2.345888 3.523138 2.333074 1.487676 2.430970 7 H 3.334510 4.472444 3.300399 2.216459 2.783961 8 C 1.490370 2.431288 2.332729 2.344699 3.522446 9 H 2.216329 2.781418 3.291102 3.322237 4.460579 10 C 2.523088 2.952162 1.426377 2.522175 2.943405 11 C 3.019496 2.909172 2.451280 3.714960 4.207246 12 C 4.387857 4.183744 3.723148 4.888287 5.161147 13 C 5.172835 5.184959 4.226401 5.168126 5.167383 14 C 4.894690 5.203988 3.721537 4.385458 4.199127 15 C 3.719736 4.251506 2.447915 3.019701 2.943347 16 H 3.993647 4.746526 2.670465 2.748932 2.415943 17 H 5.823032 6.206600 4.590520 5.048757 4.662753 18 H 6.236359 6.176916 5.312816 6.231167 6.158237 19 H 5.050624 4.628317 4.593033 5.815418 6.150072 20 H 2.745432 2.326356 2.674547 3.985980 4.683144 21 C 2.971318 3.540644 3.325399 3.499656 4.385043 22 H 3.138906 3.382140 3.519530 4.055724 4.939680 23 C 2.910281 3.484611 3.672559 3.686061 4.715470 24 H 3.374860 3.640096 4.409677 4.582270 5.678076 25 O 3.711515 4.538497 4.199415 3.719519 4.548850 26 C 3.672752 4.698092 3.669914 2.928585 3.508335 27 C 3.465694 4.341948 3.319630 3.003971 3.586428 28 H 4.021085 4.892667 3.515278 3.183442 3.448655 29 H 4.569657 5.663037 4.399653 3.380486 3.650025 6 7 8 9 10 6 C 0.000000 7 H 1.082782 0.000000 8 C 1.409138 2.216036 0.000000 9 H 2.212095 2.646615 1.083219 0.000000 10 C 3.715802 4.635019 3.717966 4.628912 0.000000 11 C 4.742066 5.654992 4.434018 5.150848 1.400821 12 C 6.042797 6.942012 5.807013 6.540516 2.416232 13 C 6.484863 7.355966 6.489303 7.353673 2.800037 14 C 5.773089 6.599995 6.018472 6.993124 2.418104 15 C 4.391456 5.228766 4.708112 5.717448 1.401693 16 H 4.096909 4.838763 4.679103 5.743383 2.156899 17 H 6.455744 7.223191 6.842102 7.858261 3.398867 18 H 7.565435 8.425673 7.570262 8.424122 3.886453 19 H 6.882585 7.774951 6.507818 7.128749 3.396602 20 H 4.740062 5.628845 4.172820 4.693766 2.154828 21 C 3.106190 3.966256 2.761274 3.473530 4.219063 22 H 3.917251 4.874061 3.377688 4.062226 4.112038 23 C 2.742261 3.410342 2.109728 2.446244 4.856537 24 H 3.559106 4.146842 2.622915 2.540321 5.563395 25 O 2.529944 2.795691 2.526969 2.814275 5.488523 26 C 2.128930 2.452758 2.744057 3.429931 4.846898 27 C 2.778864 3.482272 3.094021 3.967102 4.208366 28 H 3.402850 4.084429 3.909370 4.876221 4.096855 29 H 2.636742 2.546798 3.562889 4.171078 5.542026 11 12 13 14 15 11 C 0.000000 12 C 1.394277 0.000000 13 C 2.424390 1.394899 0.000000 14 C 2.791810 2.408755 1.395473 0.000000 15 C 2.425525 2.788593 2.422375 1.393414 0.000000 16 H 3.406177 3.870686 3.402390 2.151732 1.082178 17 H 3.878426 3.396970 2.157185 1.086650 2.144898 18 H 3.408478 2.157865 1.086416 2.158214 3.406764 19 H 2.144430 1.086620 2.156282 3.396809 3.875186 20 H 1.081698 2.154657 3.404969 3.873477 3.405351 21 C 5.136378 6.224571 6.541406 5.849450 4.663991 22 H 4.840496 5.798216 6.126462 5.570227 4.553548 23 C 5.668974 6.914459 7.428754 6.827872 5.557149 24 H 6.182856 7.435548 8.082116 7.617170 6.396224 25 O 6.481845 7.746780 8.149399 7.382896 6.035725 26 C 6.033461 7.209586 7.411890 6.482435 5.133058 27 C 5.391523 6.431581 6.526181 5.589987 4.339372 28 H 5.365861 6.233611 6.099902 5.022968 3.875547 29 H 6.801322 7.945165 8.047959 7.015983 5.678429 16 17 18 19 20 16 H 0.000000 17 H 2.468346 0.000000 18 H 4.299718 2.490278 0.000000 19 H 4.957276 4.300182 2.489391 0.000000 20 H 4.299644 4.960095 4.302375 2.471018 0.000000 21 C 4.409195 6.436615 7.530729 7.036273 5.241394 22 H 4.476210 6.178269 7.054218 6.541322 4.960094 23 C 5.346483 7.510378 8.465940 7.650199 5.536830 24 H 6.294665 8.359368 9.103856 8.061791 5.888925 25 O 5.615277 7.968175 9.204239 8.562620 6.427494 26 C 4.542703 6.952062 8.447609 8.130475 6.194762 27 C 3.787208 6.020293 7.514744 7.368957 5.688708 28 H 3.165871 5.291162 7.025734 7.233302 5.857677 29 H 4.947497 7.381118 9.066946 8.905056 7.018979 21 22 23 24 25 21 C 0.000000 22 H 1.081538 0.000000 23 C 1.424426 2.231765 0.000000 24 H 2.255995 2.740065 1.081733 0.000000 25 O 2.266584 3.301089 1.373162 2.078575 0.000000 26 C 2.232806 3.288434 2.152849 3.158301 1.372897 27 C 1.374969 2.213063 2.233668 3.273302 2.267028 28 H 2.212990 2.711156 3.289528 4.312772 3.301587 29 H 3.273852 4.313327 3.159401 4.091336 2.080082 26 27 28 29 26 C 0.000000 27 C 1.423212 0.000000 28 H 2.231725 1.081554 0.000000 29 H 1.081905 2.256587 2.740870 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400999 1.360541 -0.468617 2 8 0 -0.019772 2.443372 -0.111962 3 7 0 -0.360136 0.168586 -0.564946 4 6 0 0.415546 -0.865168 -1.157711 5 8 0 0.005936 -1.967427 -1.460924 6 6 0 1.797179 -0.331940 -1.298907 7 1 0 2.428546 -0.741996 -2.077139 8 6 0 1.788434 1.016690 -0.890508 9 1 0 2.394175 1.797792 -1.333589 10 6 0 -1.723899 0.033411 -0.169431 11 6 0 -2.603243 1.117430 -0.287568 12 6 0 -3.930948 0.975204 0.113657 13 6 0 -4.396611 -0.238329 0.619857 14 6 0 -3.517778 -1.316860 0.728338 15 6 0 -2.185018 -1.187062 0.342972 16 1 0 -1.512046 -2.031257 0.417489 17 1 0 -3.866870 -2.269225 1.118137 18 1 0 -5.433837 -0.343349 0.925522 19 1 0 -4.604367 1.823101 0.022448 20 1 0 -2.245255 2.062772 -0.672590 21 6 0 2.029727 0.233846 1.746454 22 1 0 1.370493 0.725927 2.448587 23 6 0 2.941301 0.892102 0.871970 24 1 0 3.397945 1.864456 0.999055 25 8 0 3.744286 -0.059734 0.293353 26 6 0 2.947647 -1.177784 0.280116 27 6 0 2.031071 -1.087182 1.365110 28 1 0 1.377583 -1.880404 1.702023 29 1 0 3.404550 -2.067011 -0.133448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9503224 0.3049958 0.2794558 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.2830969154 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999940 -0.009886 0.002841 -0.003632 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469057403 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0092 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 0.000394390 -0.002445956 -0.000460597 2 8 -0.000815136 0.001107456 0.000082827 3 7 0.000081203 -0.000003432 -0.000504545 4 6 0.000205609 0.001474524 0.000457060 5 8 0.000023061 -0.000566101 -0.000061291 6 6 0.000142285 0.000468837 -0.000492213 7 1 -0.000060261 -0.000706919 0.000297624 8 6 -0.000970470 0.000445128 0.000600717 9 1 -0.000126280 0.000103247 0.000089599 10 6 -0.000094405 0.000301728 -0.000113330 11 6 0.000345036 -0.000592137 0.000452415 12 6 0.000138408 -0.000048818 0.000119506 13 6 0.000093046 0.000059523 0.000059201 14 6 0.000129350 0.000013940 0.000044770 15 6 0.000109414 0.000154993 -0.000111558 16 1 -0.000098556 0.000024987 0.000043665 17 1 0.000040903 0.000012579 -0.000019945 18 1 0.000073299 -0.000004453 0.000006666 19 1 0.000048711 -0.000012992 0.000044456 20 1 0.000314097 0.000044966 -0.000210115 21 6 0.000361130 -0.000203622 0.000543738 22 1 0.000020581 0.000160029 0.000031615 23 6 0.000296358 -0.000015160 0.000113916 24 1 -0.000063776 -0.000027788 0.000144231 25 8 -0.000119292 0.000186307 -0.000916155 26 6 -0.000226008 -0.000094856 -0.000098090 27 6 -0.000122164 0.000099965 -0.000175421 28 1 -0.000044276 0.000101870 -0.000009422 29 1 -0.000076258 -0.000037843 0.000040676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445956 RMS 0.000436822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159847 RMS 0.000273157 Search for a saddle point. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01433 0.00527 0.00648 0.01259 0.01462 Eigenvalues --- 0.01890 0.02004 0.02036 0.02170 0.02187 Eigenvalues --- 0.02193 0.02200 0.02211 0.02216 0.02220 Eigenvalues --- 0.02223 0.02294 0.02871 0.03483 0.03726 Eigenvalues --- 0.03852 0.04312 0.04509 0.04760 0.05376 Eigenvalues --- 0.06173 0.06689 0.07124 0.07635 0.08566 Eigenvalues --- 0.09075 0.09389 0.12939 0.14766 0.14898 Eigenvalues --- 0.15647 0.15825 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16577 0.21684 0.21995 Eigenvalues --- 0.22003 0.23504 0.24980 0.25004 0.25028 Eigenvalues --- 0.25169 0.30394 0.31813 0.34241 0.34793 Eigenvalues --- 0.35588 0.35595 0.35626 0.35935 0.35972 Eigenvalues --- 0.35993 0.36055 0.36142 0.36143 0.36188 Eigenvalues --- 0.36279 0.38463 0.41044 0.41596 0.41898 Eigenvalues --- 0.42285 0.42625 0.42706 0.44806 0.46686 Eigenvalues --- 0.47095 0.47241 0.47828 0.49293 1.00442 Eigenvalues --- 1.00721 Eigenvectors required to have negative eigenvalues: R10 R12 D22 D28 D87 1 0.52064 0.49248 -0.22843 0.18116 -0.17897 D90 D19 D26 D30 D81 1 0.16819 -0.15324 -0.15014 0.14815 0.12773 RFO step: Lambda0=2.624435368D-06 Lambda=-1.90724104D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03603499 RMS(Int)= 0.00042825 Iteration 2 RMS(Cart)= 0.00071456 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29644 0.00004 0.00000 -0.00029 -0.00029 2.29615 R2 2.67872 0.00092 0.00000 0.00003 0.00006 2.67878 R3 2.81639 0.00021 0.00000 0.00156 0.00156 2.81795 R4 2.68694 -0.00008 0.00000 -0.00160 -0.00159 2.68534 R5 2.69546 0.00114 0.00000 0.00098 0.00098 2.69644 R6 2.29482 0.00010 0.00000 -0.00017 -0.00017 2.29465 R7 2.81130 0.00036 0.00000 0.00202 0.00200 2.81330 R8 2.04616 0.00010 0.00000 0.00030 0.00030 2.04646 R9 2.66288 0.00020 0.00000 -0.00026 -0.00028 2.66260 R10 4.02309 0.00015 0.00000 0.01701 0.01701 4.04010 R11 2.04699 0.00009 0.00000 0.00026 0.00026 2.04725 R12 3.98681 0.00003 0.00000 0.01604 0.01604 4.00285 R13 2.64717 0.00085 0.00000 0.00045 0.00045 2.64762 R14 2.64882 0.00030 0.00000 -0.00055 -0.00055 2.64827 R15 2.63480 0.00031 0.00000 0.00057 0.00057 2.63537 R16 2.04411 -0.00035 0.00000 0.00018 0.00018 2.04429 R17 2.63598 0.00006 0.00000 0.00057 0.00056 2.63654 R18 2.05341 0.00006 0.00000 0.00011 0.00011 2.05352 R19 2.63706 0.00005 0.00000 0.00044 0.00043 2.63750 R20 2.05303 0.00007 0.00000 0.00018 0.00018 2.05321 R21 2.63317 0.00027 0.00000 0.00065 0.00065 2.63382 R22 2.05347 0.00004 0.00000 0.00010 0.00010 2.05357 R23 2.04502 -0.00000 0.00000 0.00074 0.00074 2.04576 R24 2.04381 0.00009 0.00000 0.00021 0.00021 2.04402 R25 2.69177 0.00019 0.00000 -0.00159 -0.00159 2.69018 R26 2.59832 0.00021 0.00000 0.00160 0.00160 2.59991 R27 2.04418 0.00015 0.00000 0.00025 0.00025 2.04443 R28 2.59490 0.00065 0.00000 0.00072 0.00073 2.59563 R29 2.59440 -0.00022 0.00000 -0.00105 -0.00105 2.59335 R30 2.68948 0.00015 0.00000 -0.00093 -0.00093 2.68855 R31 2.04450 -0.00003 0.00000 -0.00015 -0.00015 2.04435 R32 2.04384 -0.00000 0.00000 -0.00004 -0.00004 2.04380 A1 2.19357 0.00076 0.00000 0.00045 0.00039 2.19396 A2 2.22811 -0.00110 0.00000 -0.00085 -0.00092 2.22720 A3 1.86150 0.00034 0.00000 0.00046 0.00041 1.86191 A4 1.92490 -0.00055 0.00000 0.00050 0.00051 1.92542 A5 2.18245 0.00116 0.00000 0.00131 0.00130 2.18375 A6 2.17522 -0.00061 0.00000 -0.00173 -0.00174 2.17349 A7 2.18953 -0.00016 0.00000 -0.00140 -0.00142 2.18811 A8 1.86046 0.00040 0.00000 0.00026 0.00020 1.86066 A9 2.23306 -0.00024 0.00000 0.00138 0.00136 2.23441 A10 2.06463 0.00012 0.00000 0.00188 0.00189 2.06652 A11 1.88575 0.00002 0.00000 0.00060 0.00058 1.88633 A12 1.86406 -0.00005 0.00000 -0.00335 -0.00334 1.86072 A13 2.18263 -0.00020 0.00000 -0.00157 -0.00157 2.18106 A14 1.63836 0.00007 0.00000 0.00087 0.00088 1.63924 A15 1.74025 0.00007 0.00000 0.00048 0.00047 1.74072 A16 1.88455 -0.00022 0.00000 -0.00103 -0.00104 1.88351 A17 2.06009 -0.00003 0.00000 0.00007 0.00007 2.06017 A18 1.86069 0.00022 0.00000 0.00429 0.00431 1.86500 A19 2.17500 0.00015 0.00000 0.00181 0.00180 2.17681 A20 1.75403 -0.00007 0.00000 -0.00142 -0.00143 1.75260 A21 1.64960 0.00003 0.00000 -0.00363 -0.00363 1.64596 A22 2.09839 0.00105 0.00000 0.00127 0.00126 2.09966 A23 2.09256 -0.00056 0.00000 -0.00127 -0.00127 2.09129 A24 2.09222 -0.00049 0.00000 0.00002 0.00001 2.09224 A25 2.08812 0.00015 0.00000 0.00038 0.00038 2.08850 A26 2.09274 -0.00001 0.00000 -0.00055 -0.00055 2.09219 A27 2.10218 -0.00013 0.00000 0.00019 0.00019 2.10237 A28 2.10722 0.00004 0.00000 -0.00091 -0.00091 2.10631 A29 2.07876 0.00002 0.00000 0.00106 0.00106 2.07982 A30 2.09719 -0.00006 0.00000 -0.00016 -0.00016 2.09704 A31 2.08330 -0.00004 0.00000 0.00081 0.00080 2.08410 A32 2.10008 0.00003 0.00000 -0.00038 -0.00038 2.09970 A33 2.09980 0.00001 0.00000 -0.00043 -0.00043 2.09938 A34 2.10466 0.00011 0.00000 -0.00066 -0.00066 2.10400 A35 2.09779 -0.00007 0.00000 -0.00015 -0.00015 2.09764 A36 2.08073 -0.00004 0.00000 0.00081 0.00081 2.08154 A37 2.09077 0.00022 0.00000 0.00036 0.00036 2.09113 A38 2.09420 -0.00020 0.00000 -0.00147 -0.00148 2.09272 A39 2.09796 -0.00002 0.00000 0.00116 0.00116 2.09912 A40 2.18753 0.00016 0.00000 0.00108 0.00108 2.18861 A41 2.23672 0.00005 0.00000 0.00076 0.00075 2.23747 A42 1.84741 -0.00019 0.00000 -0.00085 -0.00086 1.84655 A43 1.76242 0.00010 0.00000 -0.00031 -0.00032 1.76210 A44 1.85016 -0.00009 0.00000 -0.00285 -0.00284 1.84732 A45 1.57926 0.00003 0.00000 -0.00216 -0.00217 1.57709 A46 2.23118 -0.00007 0.00000 0.00038 0.00038 2.23156 A47 1.88872 0.00002 0.00000 0.00167 0.00167 1.89039 A48 2.01056 0.00004 0.00000 0.00117 0.00116 2.01172 A49 1.80210 -0.00007 0.00000 0.00114 0.00113 1.80322 A50 1.56796 0.00005 0.00000 -0.00081 -0.00082 1.56714 A51 1.76412 -0.00007 0.00000 -0.00334 -0.00334 1.76078 A52 1.84549 0.00008 0.00000 -0.00127 -0.00126 1.84423 A53 1.89073 0.00005 0.00000 0.00005 0.00005 1.89078 A54 2.01305 -0.00010 0.00000 0.00019 0.00019 2.01324 A55 2.23409 0.00002 0.00000 0.00275 0.00274 2.23683 A56 1.84754 0.00016 0.00000 0.00111 0.00112 1.84866 A57 2.23655 -0.00011 0.00000 -0.00063 -0.00063 2.23592 A58 2.18942 -0.00005 0.00000 -0.00026 -0.00026 2.18916 D1 3.02641 0.00051 0.00000 0.01978 0.01979 3.04620 D2 -0.07904 0.00046 0.00000 0.01733 0.01734 -0.06170 D3 -0.11172 -0.00012 0.00000 0.00073 0.00072 -0.11099 D4 3.06602 -0.00017 0.00000 -0.00172 -0.00173 3.06430 D5 -3.07723 -0.00035 0.00000 -0.01134 -0.01134 -3.08856 D6 -0.49151 -0.00045 0.00000 -0.00947 -0.00946 -0.50097 D7 1.33394 -0.00028 0.00000 -0.01117 -0.01115 1.32278 D8 0.06081 0.00030 0.00000 0.00821 0.00821 0.06902 D9 2.64652 0.00021 0.00000 0.01009 0.01008 2.65661 D10 -1.81121 0.00037 0.00000 0.00838 0.00839 -1.80282 D11 -3.04097 0.00031 0.00000 0.00527 0.00526 -3.03571 D12 0.11772 -0.00009 0.00000 -0.00896 -0.00896 0.10876 D13 0.06466 0.00041 0.00000 0.00778 0.00777 0.07243 D14 -3.05984 0.00001 0.00000 -0.00645 -0.00645 -3.06629 D15 0.56613 0.00053 0.00000 0.05455 0.05455 0.62068 D16 -2.57214 0.00041 0.00000 0.04983 0.04984 -2.52230 D17 -2.53425 0.00046 0.00000 0.05170 0.05170 -2.48255 D18 0.61066 0.00034 0.00000 0.04699 0.04699 0.65765 D19 -2.68577 0.00040 0.00000 0.01321 0.01322 -2.67256 D20 -0.07689 0.00023 0.00000 0.01407 0.01407 -0.06281 D21 1.78152 0.00030 0.00000 0.01342 0.01342 1.79493 D22 0.47347 -0.00002 0.00000 -0.00146 -0.00147 0.47201 D23 3.08236 -0.00018 0.00000 -0.00060 -0.00061 3.08175 D24 -1.34242 -0.00012 0.00000 -0.00125 -0.00126 -1.34369 D25 0.00996 -0.00034 0.00000 -0.01364 -0.01364 -0.00367 D26 -2.53002 -0.00016 0.00000 -0.01488 -0.01488 -2.54490 D27 1.95521 -0.00020 0.00000 -0.00986 -0.00984 1.94537 D28 2.57363 -0.00039 0.00000 -0.01131 -0.01131 2.56232 D29 0.03366 -0.00021 0.00000 -0.01255 -0.01255 0.02110 D30 -1.76430 -0.00025 0.00000 -0.00752 -0.00751 -1.77181 D31 -1.93360 -0.00032 0.00000 -0.01036 -0.01035 -1.94395 D32 1.80961 -0.00013 0.00000 -0.01160 -0.01160 1.79801 D33 0.01166 -0.00017 0.00000 -0.00657 -0.00656 0.00510 D34 -2.62146 -0.00001 0.00000 0.00673 0.00675 -2.61471 D35 -0.72501 0.00005 0.00000 0.00640 0.00642 -0.71859 D36 1.63105 0.00007 0.00000 0.00695 0.00697 1.63802 D37 1.54792 -0.00015 0.00000 0.00524 0.00524 1.55317 D38 -2.83882 -0.00010 0.00000 0.00491 0.00492 -2.83390 D39 -0.48276 -0.00007 0.00000 0.00546 0.00547 -0.47729 D40 -0.66092 0.00003 0.00000 0.00654 0.00654 -0.65438 D41 1.23553 0.00008 0.00000 0.00621 0.00621 1.24174 D42 -2.69160 0.00010 0.00000 0.00676 0.00676 -2.68484 D43 0.70353 -0.00014 0.00000 0.00503 0.00502 0.70855 D44 -1.65070 -0.00007 0.00000 0.00636 0.00635 -1.64435 D45 2.60013 -0.00011 0.00000 0.00627 0.00626 2.60639 D46 -1.26012 0.00005 0.00000 0.00533 0.00533 -1.25479 D47 2.66884 0.00012 0.00000 0.00666 0.00666 2.67550 D48 0.63648 0.00008 0.00000 0.00657 0.00657 0.64305 D49 2.81598 -0.00010 0.00000 0.00483 0.00483 2.82080 D50 0.46175 -0.00003 0.00000 0.00616 0.00615 0.46791 D51 -1.57060 -0.00007 0.00000 0.00607 0.00606 -1.56454 D52 -3.13183 -0.00005 0.00000 -0.00234 -0.00234 -3.13418 D53 -0.00859 -0.00000 0.00000 -0.00078 -0.00079 -0.00937 D54 0.00644 0.00007 0.00000 0.00237 0.00237 0.00880 D55 3.12968 0.00012 0.00000 0.00393 0.00393 3.13361 D56 -3.14127 0.00005 0.00000 0.00262 0.00262 -3.13866 D57 -0.02360 0.00010 0.00000 0.00471 0.00471 -0.01889 D58 0.00363 -0.00008 0.00000 -0.00208 -0.00208 0.00155 D59 3.12131 -0.00002 0.00000 0.00001 0.00001 3.12132 D60 -0.01049 -0.00001 0.00000 -0.00102 -0.00102 -0.01151 D61 3.13670 0.00000 0.00000 -0.00048 -0.00048 3.13622 D62 -3.13364 -0.00007 0.00000 -0.00258 -0.00258 -3.13622 D63 0.01355 -0.00005 0.00000 -0.00204 -0.00204 0.01152 D64 0.00437 -0.00003 0.00000 -0.00061 -0.00061 0.00375 D65 -3.13581 0.00001 0.00000 0.00052 0.00052 -3.13529 D66 3.14030 -0.00005 0.00000 -0.00116 -0.00116 3.13915 D67 0.00013 -0.00001 0.00000 -0.00003 -0.00003 0.00010 D68 0.00587 0.00002 0.00000 0.00090 0.00090 0.00677 D69 -3.13850 0.00003 0.00000 0.00096 0.00096 -3.13754 D70 -3.13714 -0.00002 0.00000 -0.00023 -0.00023 -3.13737 D71 0.00168 -0.00001 0.00000 -0.00017 -0.00017 0.00151 D72 -0.00984 0.00003 0.00000 0.00044 0.00044 -0.00940 D73 -3.12747 -0.00002 0.00000 -0.00161 -0.00162 -3.12908 D74 3.13450 0.00002 0.00000 0.00038 0.00038 3.13488 D75 0.01688 -0.00002 0.00000 -0.00167 -0.00168 0.01520 D76 -1.66112 0.00002 0.00000 -0.00266 -0.00266 -1.66379 D77 0.44062 -0.00005 0.00000 -0.00681 -0.00681 0.43381 D78 2.97828 -0.00004 0.00000 -0.00059 -0.00059 2.97769 D79 1.32866 0.00012 0.00000 0.00389 0.00388 1.33254 D80 -2.85278 0.00005 0.00000 -0.00026 -0.00027 -2.85305 D81 -0.31512 0.00006 0.00000 0.00596 0.00595 -0.30917 D82 2.98902 0.00005 0.00000 0.00362 0.00362 2.99264 D83 -0.00839 0.00008 0.00000 0.00189 0.00190 -0.00649 D84 0.00496 -0.00006 0.00000 -0.00320 -0.00320 0.00176 D85 -2.99245 -0.00004 0.00000 -0.00493 -0.00492 -2.99737 D86 -1.28009 -0.00006 0.00000 -0.00483 -0.00482 -1.28491 D87 0.49543 0.00006 0.00000 -0.00576 -0.00576 0.48967 D88 3.11844 0.00002 0.00000 -0.00076 -0.00075 3.11769 D89 1.28091 -0.00012 0.00000 0.00042 0.00042 1.28133 D90 -0.49272 -0.00007 0.00000 0.00422 0.00422 -0.48851 D91 -3.12806 -0.00002 0.00000 -0.00137 -0.00137 -3.12942 D92 -1.32574 0.00012 0.00000 0.00157 0.00158 -1.32415 D93 1.67670 0.00008 0.00000 0.00320 0.00320 1.67990 D94 0.30692 0.00016 0.00000 -0.00044 -0.00044 0.30648 D95 -2.97384 0.00013 0.00000 0.00119 0.00118 -2.97266 D96 2.85872 0.00006 0.00000 0.00493 0.00494 2.86366 D97 -0.42203 0.00003 0.00000 0.00655 0.00656 -0.41547 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.159384 0.001800 NO RMS Displacement 0.036137 0.001200 NO Predicted change in Energy=-9.548559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012634 -0.055957 -0.022698 2 8 0 -0.023876 -0.086686 1.191932 3 7 0 1.145996 -0.021868 -0.838704 4 6 0 0.786653 -0.118500 -2.210142 5 8 0 1.566239 -0.220527 -3.135512 6 6 0 -0.700107 -0.065222 -2.265233 7 1 0 -1.202321 -0.545031 -3.096090 8 6 0 -1.185451 -0.024184 -0.943112 9 1 0 -2.107220 -0.485424 -0.609554 10 6 0 2.487118 0.053666 -0.357330 11 6 0 2.851906 -0.603716 0.824933 12 6 0 4.164279 -0.513635 1.287973 13 6 0 5.121142 0.213089 0.578845 14 6 0 4.754454 0.858278 -0.603211 15 6 0 3.443701 0.787524 -1.071704 16 1 0 3.166908 1.280048 -1.995157 17 1 0 5.490444 1.424624 -1.167560 18 1 0 6.143271 0.274346 0.942177 19 1 0 4.437151 -1.022556 2.208522 20 1 0 2.111728 -1.164065 1.380286 21 6 0 -0.760598 2.709653 -0.866951 22 1 0 -0.270084 3.089589 0.019058 23 6 0 -1.961739 1.945682 -0.881075 24 1 0 -2.747556 1.930200 -0.137645 25 8 0 -2.384035 1.829564 -2.182928 26 6 0 -1.217767 1.908986 -2.901841 27 6 0 -0.285352 2.684346 -2.157828 28 1 0 0.665344 3.045078 -2.526286 29 1 0 -1.330862 1.849289 -3.976080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215070 0.000000 3 N 1.417552 2.344416 0.000000 4 C 2.329738 3.497438 1.421023 0.000000 5 O 3.494214 4.612282 2.343372 1.214279 0.000000 6 C 2.345563 3.522745 2.333443 1.488734 2.432658 7 H 3.331709 4.470564 3.299103 2.218750 2.787791 8 C 1.491197 2.431372 2.333784 2.345944 3.523771 9 H 2.217235 2.782924 3.294056 3.327312 4.465974 10 C 2.524432 2.953812 1.426897 2.520741 2.939641 11 C 3.037122 2.944848 2.452828 3.703023 4.181494 12 C 4.401583 4.210956 3.724866 4.878658 5.138380 13 C 5.175896 5.190082 4.226871 5.164901 5.159633 14 C 4.888553 5.191140 3.721705 4.390874 4.212017 15 C 3.709195 4.232302 2.447213 3.029327 2.966535 16 H 3.973033 4.712388 2.667668 2.769074 2.472706 17 H 5.812632 6.185384 4.590720 5.059037 4.688149 18 H 6.239812 6.182752 5.313383 6.227745 6.149933 19 H 5.070823 4.670125 4.595505 5.802417 6.119157 20 H 2.776542 2.399381 2.676037 3.967392 4.645455 21 C 2.986773 3.549827 3.331232 3.492363 4.375670 22 H 3.156341 3.394845 3.524515 4.046957 4.927500 23 C 2.922735 3.490442 3.678459 3.685230 4.713976 24 H 3.381986 3.640609 4.411553 4.580725 5.676412 25 O 3.720931 4.542251 4.206644 3.721419 4.551368 26 C 3.688199 4.708191 3.684034 2.933743 3.512850 27 C 3.484597 4.355213 3.333532 3.001312 3.580857 28 H 4.042775 4.910002 3.533429 3.181649 3.441939 29 H 4.582239 5.671381 4.413522 3.387418 3.658399 6 7 8 9 10 6 C 0.000000 7 H 1.082941 0.000000 8 C 1.408988 2.215149 0.000000 9 H 2.213099 2.646744 1.083356 0.000000 10 C 3.716535 4.633703 3.719807 4.632729 0.000000 11 C 4.738765 5.640445 4.445457 5.163784 1.401059 12 C 6.040579 6.929747 5.816950 6.552336 2.416966 13 C 6.484842 7.352964 6.491977 7.358630 2.799986 14 C 5.776453 6.608093 6.014710 6.992006 2.418403 15 C 4.395774 5.240168 4.701537 5.713729 1.401402 16 H 4.103230 4.861392 4.663780 5.731772 2.156062 17 H 6.461226 7.238223 6.834982 7.853925 3.399406 18 H 7.565356 8.422393 7.573215 8.429455 3.886499 19 H 6.879127 7.756970 6.522514 7.145547 3.397716 20 H 4.733253 5.603933 4.191526 4.713761 2.154785 21 C 3.107858 3.969528 2.767701 3.476804 4.226304 22 H 3.918640 4.876851 3.385151 4.068284 4.118333 23 C 2.747970 3.418575 2.118217 2.450544 4.862752 24 H 3.563760 4.155348 2.628415 2.543220 5.565200 25 O 2.536257 2.805176 2.531824 2.812703 5.496795 26 C 2.137928 2.461741 2.752237 3.432041 4.862399 27 C 2.782747 3.485691 3.101910 3.970364 4.224791 28 H 3.406842 4.086776 3.918195 4.881129 4.119682 29 H 2.643899 2.554148 3.567905 4.169786 5.558470 11 12 13 14 15 11 C 0.000000 12 C 1.394577 0.000000 13 C 2.424286 1.395198 0.000000 14 C 2.792259 2.409778 1.395703 0.000000 15 C 2.425490 2.789323 2.422416 1.393760 0.000000 16 H 3.405980 3.871820 3.403369 2.153069 1.082571 17 H 3.878927 3.397823 2.157344 1.086700 2.145749 18 H 3.408493 2.157984 1.086512 2.158243 3.406868 19 H 2.145401 1.086678 2.156504 3.397655 3.875979 20 H 1.081791 2.155121 3.405207 3.874034 3.405159 21 C 5.185660 6.267990 6.551185 5.823482 4.627379 22 H 4.902730 5.852944 6.136199 5.532807 4.503495 23 C 5.707983 6.948461 7.436427 6.809324 5.531406 24 H 6.221033 7.468479 8.085681 7.592491 6.364734 25 O 6.510235 7.772912 8.158926 7.375428 6.023552 26 C 6.063394 7.238098 7.427854 6.484991 5.131897 27 C 5.436046 6.473009 6.544209 5.581308 4.322434 28 H 5.415295 6.281366 6.125042 5.020073 3.864146 29 H 6.823672 7.968077 8.065535 7.027761 5.688514 16 17 18 19 20 16 H 0.000000 17 H 2.470756 0.000000 18 H 4.300943 2.490043 0.000000 19 H 4.958469 4.300702 2.489262 0.000000 20 H 4.298920 4.960701 4.302825 2.472567 0.000000 21 C 4.329194 6.388833 7.541026 7.099613 5.320341 22 H 4.375433 6.112598 7.064621 6.622805 5.061576 23 C 5.290299 7.475868 8.474007 7.700768 5.601555 24 H 6.233292 8.317510 9.107945 8.114387 5.957452 25 O 5.581236 7.949992 9.214116 8.599302 6.470719 26 C 4.521395 6.945677 8.463652 8.166262 6.234244 27 C 3.730498 5.993942 7.532949 7.423487 5.751045 28 H 3.107290 5.268168 7.050878 7.293187 5.922012 29 H 4.947527 7.389068 9.084732 8.931224 7.044316 21 22 23 24 25 21 C 0.000000 22 H 1.081650 0.000000 23 C 1.423584 2.231694 0.000000 24 H 2.255535 2.739818 1.081867 0.000000 25 O 2.267577 3.302302 1.373550 2.079773 0.000000 26 C 2.234021 3.289921 2.153680 3.159349 1.372343 27 C 1.375814 2.214337 2.232934 3.272969 2.266220 28 H 2.213417 2.712155 3.288914 4.312360 3.300619 29 H 3.275991 4.315637 3.160119 4.092329 2.079654 26 27 28 29 26 C 0.000000 27 C 1.422721 0.000000 28 H 2.231111 1.081532 0.000000 29 H 1.081824 2.257532 2.741652 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394631 1.381880 -0.426690 2 8 0 -0.023204 2.448491 -0.021534 3 7 0 -0.364246 0.191690 -0.557094 4 6 0 0.412605 -0.823288 -1.178083 5 8 0 0.001849 -1.914753 -1.516399 6 6 0 1.791637 -0.279483 -1.315462 7 1 0 2.417440 -0.658000 -2.114120 8 6 0 1.783595 1.053343 -0.858562 9 1 0 2.390881 1.850463 -1.270223 10 6 0 -1.727551 0.040194 -0.164048 11 6 0 -2.627480 1.104175 -0.309089 12 6 0 -3.954848 0.944362 0.087647 13 6 0 -4.399237 -0.268545 0.614858 14 6 0 -3.500627 -1.328091 0.748459 15 6 0 -2.168132 -1.179184 0.367866 16 1 0 -1.477683 -2.007589 0.462653 17 1 0 -3.834095 -2.279523 1.154036 18 1 0 -5.436146 -0.388134 0.916566 19 1 0 -4.644732 1.776530 -0.023818 20 1 0 -2.285643 2.047805 -0.712799 21 6 0 2.038153 0.165501 1.750481 22 1 0 1.379531 0.625131 2.474997 23 6 0 2.945191 0.861580 0.902337 24 1 0 3.395965 1.831369 1.065887 25 8 0 3.750238 -0.061803 0.281128 26 6 0 2.961866 -1.183859 0.228366 27 6 0 2.048358 -1.140602 1.318214 28 1 0 1.402468 -1.951097 1.627467 29 1 0 3.421717 -2.052171 -0.224309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9516789 0.3037287 0.2790958 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.2324878902 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999913 -0.013137 -0.000845 -0.001213 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469150097 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169724 0.000855580 0.000082694 2 8 0.000201159 -0.000255821 0.000055985 3 7 -0.000046737 -0.000014609 -0.000149775 4 6 0.000003424 -0.000813821 0.000187957 5 8 0.000100643 0.000299723 -0.000055612 6 6 -0.000082476 0.000270574 0.000499394 7 1 0.000098616 -0.000146402 0.000050565 8 6 0.000387291 -0.000869800 -0.000519595 9 1 -0.000046172 0.000162028 -0.000094109 10 6 -0.000012465 0.000010282 -0.000029170 11 6 -0.000011084 0.000007583 -0.000093696 12 6 -0.000075098 -0.000000883 0.000021815 13 6 -0.000070240 0.000006037 -0.000056476 14 6 -0.000020440 -0.000028090 -0.000017744 15 6 -0.000024289 -0.000000654 0.000101983 16 1 -0.000038784 0.000037595 -0.000013352 17 1 -0.000006748 -0.000011759 -0.000000318 18 1 -0.000011793 0.000004763 -0.000006920 19 1 -0.000012004 0.000016521 -0.000007931 20 1 -0.000077831 -0.000015996 0.000021660 21 6 -0.000335513 -0.000317203 0.000070329 22 1 -0.000002145 -0.000006807 -0.000058801 23 6 0.000140347 0.000686026 0.000183596 24 1 -0.000028157 -0.000134850 -0.000046510 25 8 0.000288793 -0.000233202 0.000011989 26 6 -0.000185948 0.000691459 0.000266752 27 6 0.000036813 -0.000216094 -0.000414477 28 1 0.000006251 0.000017718 -0.000040783 29 1 -0.000005688 0.000000101 0.000050548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869800 RMS 0.000240683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393837 RMS 0.000100207 Search for a saddle point. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01674 0.00350 0.00539 0.01246 0.01458 Eigenvalues --- 0.01896 0.02008 0.02072 0.02170 0.02188 Eigenvalues --- 0.02193 0.02201 0.02211 0.02216 0.02219 Eigenvalues --- 0.02223 0.02293 0.02876 0.03498 0.03722 Eigenvalues --- 0.03830 0.04355 0.04503 0.04864 0.05376 Eigenvalues --- 0.06154 0.06688 0.07126 0.07633 0.08597 Eigenvalues --- 0.09068 0.09381 0.12953 0.14767 0.14898 Eigenvalues --- 0.15650 0.15826 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16579 0.21719 0.21995 Eigenvalues --- 0.22003 0.23516 0.24978 0.25009 0.25024 Eigenvalues --- 0.25250 0.30373 0.31814 0.34243 0.34793 Eigenvalues --- 0.35588 0.35595 0.35630 0.35935 0.35975 Eigenvalues --- 0.35994 0.36056 0.36142 0.36143 0.36188 Eigenvalues --- 0.36289 0.38461 0.41099 0.41640 0.41905 Eigenvalues --- 0.42281 0.42629 0.42706 0.44798 0.46686 Eigenvalues --- 0.47112 0.47242 0.47909 0.49307 1.00435 Eigenvalues --- 1.00718 Eigenvectors required to have negative eigenvalues: R10 R12 D22 D87 D90 1 0.53898 0.50356 -0.20391 -0.18706 0.17218 D26 D28 D81 D19 D9 1 -0.17149 0.16075 0.13599 -0.13289 0.13195 RFO step: Lambda0=8.909536051D-06 Lambda=-2.46793879D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01364802 RMS(Int)= 0.00005667 Iteration 2 RMS(Cart)= 0.00008695 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29615 0.00006 0.00000 -0.00016 -0.00016 2.29599 R2 2.67878 -0.00022 0.00000 -0.00064 -0.00064 2.67815 R3 2.81795 -0.00011 0.00000 -0.00048 -0.00048 2.81747 R4 2.68534 -0.00023 0.00000 -0.00142 -0.00142 2.68393 R5 2.69644 -0.00037 0.00000 -0.00120 -0.00120 2.69525 R6 2.29465 0.00008 0.00000 -0.00001 -0.00001 2.29464 R7 2.81330 -0.00003 0.00000 0.00106 0.00106 2.81436 R8 2.04646 -0.00002 0.00000 0.00011 0.00011 2.04657 R9 2.66260 -0.00039 0.00000 0.00119 0.00118 2.66378 R10 4.04010 0.00034 0.00000 -0.00822 -0.00822 4.03188 R11 2.04725 -0.00006 0.00000 -0.00014 -0.00014 2.04711 R12 4.00285 0.00016 0.00000 -0.01023 -0.01024 3.99261 R13 2.64762 -0.00015 0.00000 -0.00075 -0.00075 2.64687 R14 2.64827 -0.00014 0.00000 -0.00083 -0.00083 2.64744 R15 2.63537 -0.00012 0.00000 -0.00036 -0.00036 2.63501 R16 2.04429 0.00007 0.00000 0.00043 0.00043 2.04472 R17 2.63654 0.00002 0.00000 0.00013 0.00013 2.63667 R18 2.05352 -0.00002 0.00000 -0.00012 -0.00012 2.05340 R19 2.63750 -0.00002 0.00000 -0.00005 -0.00005 2.63745 R20 2.05321 -0.00001 0.00000 -0.00006 -0.00006 2.05315 R21 2.63382 -0.00009 0.00000 -0.00024 -0.00024 2.63359 R22 2.05357 -0.00001 0.00000 -0.00009 -0.00009 2.05347 R23 2.04576 0.00004 0.00000 0.00032 0.00032 2.04609 R24 2.04402 -0.00005 0.00000 -0.00018 -0.00018 2.04384 R25 2.69018 -0.00032 0.00000 0.00078 0.00078 2.69097 R26 2.59991 0.00018 0.00000 -0.00054 -0.00053 2.59938 R27 2.04443 -0.00001 0.00000 0.00003 0.00003 2.04447 R28 2.59563 -0.00011 0.00000 0.00053 0.00053 2.59616 R29 2.59335 -0.00022 0.00000 -0.00025 -0.00024 2.59311 R30 2.68855 -0.00036 0.00000 0.00041 0.00041 2.68896 R31 2.04435 -0.00005 0.00000 -0.00012 -0.00012 2.04423 R32 2.04380 0.00003 0.00000 0.00008 0.00008 2.04388 A1 2.19396 -0.00016 0.00000 -0.00131 -0.00131 2.19265 A2 2.22720 0.00030 0.00000 0.00250 0.00250 2.22970 A3 1.86191 -0.00013 0.00000 -0.00111 -0.00112 1.86079 A4 1.92542 0.00017 0.00000 0.00197 0.00197 1.92739 A5 2.18375 -0.00029 0.00000 -0.00217 -0.00217 2.18158 A6 2.17349 0.00012 0.00000 0.00019 0.00019 2.17368 A7 2.18811 0.00002 0.00000 -0.00047 -0.00048 2.18763 A8 1.86066 -0.00016 0.00000 -0.00064 -0.00064 1.86002 A9 2.23441 0.00013 0.00000 0.00109 0.00108 2.23549 A10 2.06652 -0.00005 0.00000 -0.00267 -0.00270 2.06382 A11 1.88633 0.00005 0.00000 -0.00077 -0.00078 1.88555 A12 1.86072 0.00003 0.00000 0.00568 0.00570 1.86642 A13 2.18106 -0.00005 0.00000 -0.00164 -0.00165 2.17941 A14 1.63924 0.00007 0.00000 0.00334 0.00335 1.64259 A15 1.74072 -0.00002 0.00000 0.00001 -0.00001 1.74071 A16 1.88351 0.00007 0.00000 0.00076 0.00077 1.88427 A17 2.06017 0.00005 0.00000 0.00125 0.00124 2.06141 A18 1.86500 -0.00018 0.00000 -0.00266 -0.00266 1.86234 A19 2.17681 -0.00004 0.00000 -0.00143 -0.00143 2.17538 A20 1.75260 0.00006 0.00000 0.00033 0.00031 1.75291 A21 1.64596 -0.00003 0.00000 0.00100 0.00102 1.64698 A22 2.09966 -0.00024 0.00000 -0.00154 -0.00154 2.09812 A23 2.09129 0.00008 0.00000 0.00032 0.00032 2.09161 A24 2.09224 0.00016 0.00000 0.00121 0.00121 2.09345 A25 2.08850 -0.00006 0.00000 -0.00041 -0.00041 2.08809 A26 2.09219 -0.00001 0.00000 -0.00025 -0.00025 2.09194 A27 2.10237 0.00006 0.00000 0.00066 0.00066 2.10303 A28 2.10631 -0.00005 0.00000 -0.00059 -0.00059 2.10572 A29 2.07982 0.00002 0.00000 0.00046 0.00046 2.08028 A30 2.09704 0.00003 0.00000 0.00013 0.00013 2.09717 A31 2.08410 0.00005 0.00000 0.00078 0.00078 2.08489 A32 2.09970 -0.00002 0.00000 -0.00034 -0.00034 2.09936 A33 2.09938 -0.00003 0.00000 -0.00044 -0.00044 2.09893 A34 2.10400 -0.00004 0.00000 -0.00053 -0.00053 2.10347 A35 2.09764 0.00002 0.00000 0.00008 0.00008 2.09772 A36 2.08154 0.00002 0.00000 0.00045 0.00045 2.08199 A37 2.09113 -0.00007 0.00000 -0.00047 -0.00047 2.09066 A38 2.09272 0.00001 0.00000 -0.00027 -0.00027 2.09245 A39 2.09912 0.00006 0.00000 0.00075 0.00075 2.09988 A40 2.18861 0.00001 0.00000 0.00002 0.00002 2.18864 A41 2.23747 -0.00004 0.00000 -0.00046 -0.00047 2.23700 A42 1.84655 0.00003 0.00000 0.00071 0.00071 1.84726 A43 1.76210 -0.00003 0.00000 0.00298 0.00298 1.76509 A44 1.84732 -0.00006 0.00000 -0.00083 -0.00082 1.84650 A45 1.57709 -0.00005 0.00000 -0.00065 -0.00067 1.57643 A46 2.23156 0.00012 0.00000 -0.00011 -0.00011 2.23145 A47 1.89039 -0.00003 0.00000 -0.00077 -0.00077 1.88962 A48 2.01172 -0.00002 0.00000 -0.00014 -0.00014 2.01158 A49 1.80322 0.00006 0.00000 -0.00069 -0.00069 1.80253 A50 1.56714 -0.00006 0.00000 0.00222 0.00222 1.56935 A51 1.76078 -0.00003 0.00000 -0.00149 -0.00150 1.75928 A52 1.84423 0.00003 0.00000 0.00188 0.00189 1.84612 A53 1.89078 0.00009 0.00000 0.00038 0.00038 1.89116 A54 2.01324 -0.00001 0.00000 -0.00075 -0.00076 2.01248 A55 2.23683 -0.00005 0.00000 -0.00090 -0.00090 2.23593 A56 1.84866 -0.00009 0.00000 -0.00097 -0.00097 1.84769 A57 2.23592 0.00008 0.00000 0.00095 0.00095 2.23687 A58 2.18916 0.00002 0.00000 -0.00001 -0.00000 2.18916 D1 3.04620 -0.00013 0.00000 -0.00407 -0.00405 3.04214 D2 -0.06170 -0.00012 0.00000 -0.00360 -0.00359 -0.06529 D3 -0.11099 0.00004 0.00000 0.00140 0.00141 -0.10959 D4 3.06430 0.00005 0.00000 0.00187 0.00187 3.06616 D5 -3.08856 0.00004 0.00000 0.00477 0.00477 -3.08379 D6 -0.50097 0.00015 0.00000 0.00512 0.00512 -0.49585 D7 1.32278 0.00002 0.00000 0.00523 0.00525 1.32804 D8 0.06902 -0.00013 0.00000 -0.00080 -0.00080 0.06822 D9 2.65661 -0.00002 0.00000 -0.00045 -0.00044 2.65616 D10 -1.80282 -0.00015 0.00000 -0.00033 -0.00032 -1.80314 D11 -3.03571 -0.00013 0.00000 -0.00830 -0.00831 -3.04401 D12 0.10876 0.00006 0.00000 -0.00151 -0.00152 0.10724 D13 0.07243 -0.00015 0.00000 -0.00882 -0.00882 0.06361 D14 -3.06629 0.00004 0.00000 -0.00203 -0.00203 -3.06832 D15 0.62068 0.00000 0.00000 0.01672 0.01672 0.63740 D16 -2.52230 0.00002 0.00000 0.01673 0.01674 -2.50557 D17 -2.48255 0.00002 0.00000 0.01723 0.01722 -2.46533 D18 0.65765 0.00003 0.00000 0.01724 0.01724 0.67488 D19 -2.67256 -0.00004 0.00000 0.00975 0.00973 -2.66282 D20 -0.06281 -0.00013 0.00000 0.00113 0.00114 -0.06167 D21 1.79493 -0.00012 0.00000 0.00326 0.00325 1.79818 D22 0.47201 0.00015 0.00000 0.01678 0.01677 0.48878 D23 3.08175 0.00006 0.00000 0.00816 0.00817 3.08993 D24 -1.34369 0.00007 0.00000 0.01029 0.01028 -1.33340 D25 -0.00367 0.00016 0.00000 -0.00023 -0.00023 -0.00390 D26 -2.54490 -0.00000 0.00000 -0.00175 -0.00175 -2.54664 D27 1.94537 0.00001 0.00000 -0.00277 -0.00278 1.94260 D28 2.56232 0.00007 0.00000 -0.00992 -0.00992 2.55241 D29 0.02110 -0.00010 0.00000 -0.01144 -0.01144 0.00967 D30 -1.77181 -0.00009 0.00000 -0.01246 -0.01246 -1.78428 D31 -1.94395 0.00012 0.00000 -0.00622 -0.00623 -1.95018 D32 1.79801 -0.00004 0.00000 -0.00774 -0.00775 1.79026 D33 0.00510 -0.00003 0.00000 -0.00877 -0.00878 -0.00368 D34 -2.61471 -0.00002 0.00000 0.00802 0.00802 -2.60669 D35 -0.71859 0.00006 0.00000 0.00877 0.00876 -0.70983 D36 1.63802 0.00001 0.00000 0.00787 0.00787 1.64588 D37 1.55317 0.00000 0.00000 0.00811 0.00810 1.56127 D38 -2.83390 0.00008 0.00000 0.00886 0.00885 -2.82506 D39 -0.47729 0.00003 0.00000 0.00796 0.00795 -0.46934 D40 -0.65438 0.00004 0.00000 0.00893 0.00893 -0.64545 D41 1.24174 0.00011 0.00000 0.00968 0.00967 1.25141 D42 -2.68484 0.00006 0.00000 0.00878 0.00877 -2.67606 D43 0.70855 0.00009 0.00000 0.01000 0.01000 0.71855 D44 -1.64435 -0.00001 0.00000 0.00882 0.00882 -1.63553 D45 2.60639 0.00004 0.00000 0.00930 0.00930 2.61569 D46 -1.25479 0.00004 0.00000 0.00990 0.00990 -1.24489 D47 2.67550 -0.00005 0.00000 0.00872 0.00872 2.68422 D48 0.64305 -0.00000 0.00000 0.00920 0.00920 0.65225 D49 2.82080 0.00008 0.00000 0.01103 0.01103 2.83184 D50 0.46791 -0.00001 0.00000 0.00985 0.00985 0.47775 D51 -1.56454 0.00004 0.00000 0.01033 0.01033 -1.55421 D52 -3.13418 0.00001 0.00000 0.00007 0.00007 -3.13411 D53 -0.00937 -0.00000 0.00000 -0.00048 -0.00048 -0.00985 D54 0.00880 -0.00000 0.00000 0.00005 0.00005 0.00886 D55 3.13361 -0.00002 0.00000 -0.00050 -0.00050 3.13312 D56 -3.13866 0.00001 0.00000 0.00077 0.00077 -3.13788 D57 -0.01889 0.00000 0.00000 0.00109 0.00109 -0.01780 D58 0.00155 0.00003 0.00000 0.00079 0.00079 0.00234 D59 3.12132 0.00002 0.00000 0.00110 0.00110 3.12242 D60 -0.01151 -0.00002 0.00000 -0.00077 -0.00077 -0.01228 D61 3.13622 -0.00001 0.00000 -0.00073 -0.00073 3.13549 D62 -3.13622 0.00000 0.00000 -0.00021 -0.00021 -3.13643 D63 0.01152 0.00001 0.00000 -0.00017 -0.00017 0.01134 D64 0.00375 0.00002 0.00000 0.00066 0.00066 0.00441 D65 -3.13529 0.00001 0.00000 0.00036 0.00036 -3.13493 D66 3.13915 0.00001 0.00000 0.00062 0.00062 3.13977 D67 0.00010 0.00000 0.00000 0.00032 0.00032 0.00042 D68 0.00677 0.00000 0.00000 0.00019 0.00019 0.00696 D69 -3.13754 -0.00001 0.00000 -0.00001 -0.00001 -3.13755 D70 -3.13737 0.00001 0.00000 0.00049 0.00049 -3.13688 D71 0.00151 0.00000 0.00000 0.00029 0.00029 0.00180 D72 -0.00940 -0.00003 0.00000 -0.00091 -0.00091 -0.01030 D73 -3.12908 -0.00002 0.00000 -0.00121 -0.00121 -3.13029 D74 3.13488 -0.00001 0.00000 -0.00071 -0.00071 3.13417 D75 0.01520 -0.00001 0.00000 -0.00101 -0.00101 0.01419 D76 -1.66379 -0.00001 0.00000 -0.00180 -0.00181 -1.66559 D77 0.43381 -0.00004 0.00000 -0.00004 -0.00004 0.43377 D78 2.97769 0.00007 0.00000 -0.00196 -0.00195 2.97574 D79 1.33254 0.00001 0.00000 0.00003 0.00002 1.33256 D80 -2.85305 -0.00003 0.00000 0.00179 0.00179 -2.85126 D81 -0.30917 0.00008 0.00000 -0.00013 -0.00013 -0.30929 D82 2.99264 0.00002 0.00000 0.00058 0.00057 2.99321 D83 -0.00649 0.00001 0.00000 0.00085 0.00085 -0.00564 D84 0.00176 -0.00000 0.00000 -0.00138 -0.00138 0.00038 D85 -2.99737 -0.00001 0.00000 -0.00111 -0.00111 -2.99847 D86 -1.28491 -0.00005 0.00000 -0.00136 -0.00136 -1.28626 D87 0.48967 -0.00010 0.00000 0.00151 0.00151 0.49118 D88 3.11769 0.00005 0.00000 -0.00009 -0.00009 3.11760 D89 1.28133 0.00001 0.00000 -0.00360 -0.00361 1.27772 D90 -0.48851 0.00006 0.00000 -0.00280 -0.00280 -0.49131 D91 -3.12942 0.00002 0.00000 -0.00051 -0.00051 -3.12994 D92 -1.32415 0.00001 0.00000 0.00075 0.00076 -1.32339 D93 1.67990 0.00002 0.00000 0.00059 0.00060 1.68050 D94 0.30648 -0.00005 0.00000 0.00270 0.00271 0.30919 D95 -2.97266 -0.00003 0.00000 0.00255 0.00254 -2.97011 D96 2.86366 0.00003 0.00000 0.00017 0.00017 2.86383 D97 -0.41547 0.00004 0.00000 0.00001 0.00001 -0.41546 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.059025 0.001800 NO RMS Displacement 0.013649 0.001200 NO Predicted change in Energy=-7.930626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010590 -0.048708 -0.018765 2 8 0 -0.018105 -0.080437 1.195785 3 7 0 1.146374 -0.018583 -0.836703 4 6 0 0.787331 -0.117767 -2.207259 5 8 0 1.567649 -0.214962 -3.132524 6 6 0 -0.700012 -0.064315 -2.261652 7 1 0 -1.200665 -0.554342 -3.087549 8 6 0 -1.183745 -0.019163 -0.938407 9 1 0 -2.106137 -0.478356 -0.603984 10 6 0 2.486854 0.055316 -0.355164 11 6 0 2.852584 -0.617428 0.817660 12 6 0 4.164282 -0.529667 1.282489 13 6 0 5.118825 0.209471 0.582999 14 6 0 4.750883 0.869974 -0.590147 15 6 0 3.440335 0.802171 -1.059280 16 1 0 3.160981 1.307241 -1.975358 17 1 0 5.485527 1.445893 -1.146407 18 1 0 6.140710 0.268778 0.947250 19 1 0 4.438662 -1.049811 2.196213 20 1 0 2.113193 -1.187400 1.364645 21 6 0 -0.751437 2.712746 -0.881578 22 1 0 -0.252716 3.098994 -0.003030 23 6 0 -1.952584 1.947885 -0.878957 24 1 0 -2.731189 1.937196 -0.127867 25 8 0 -2.387865 1.825271 -2.176224 26 6 0 -1.228261 1.899809 -2.906110 27 6 0 -0.289138 2.681332 -2.176714 28 1 0 0.656975 3.041409 -2.557520 29 1 0 -1.351992 1.834039 -3.978757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214988 0.000000 3 N 1.417214 2.343255 0.000000 4 C 2.330441 3.497261 1.420273 0.000000 5 O 3.494850 4.611613 2.342399 1.214273 0.000000 6 C 2.346505 3.524078 2.332748 1.489297 2.433804 7 H 3.330072 4.468779 3.295745 2.217574 2.789402 8 C 1.490942 2.432539 2.332337 2.346241 3.524579 9 H 2.217746 2.785209 3.293080 3.327563 4.467617 10 C 2.522144 2.949355 1.426264 2.519641 2.937978 11 C 3.036580 2.944859 2.450854 3.696629 4.173367 12 C 4.399334 4.207337 3.722895 4.873582 5.131655 13 C 5.171042 5.181468 4.224681 5.162796 5.157141 14 C 4.882835 5.180355 3.720593 4.393225 4.215892 15 C 3.703451 4.221981 2.446515 3.033574 2.973189 16 H 3.965567 4.699828 2.667019 2.778244 2.488944 17 H 5.806265 6.172967 4.590083 5.063940 4.696048 18 H 6.234779 6.173712 5.311163 6.225673 6.147475 19 H 5.069929 4.669402 4.593601 5.795817 6.110248 20 H 2.778650 2.407554 2.673351 3.957338 4.633334 21 C 2.986458 3.557398 3.326238 3.483826 4.360779 22 H 3.157040 3.406021 3.517350 4.035824 4.908133 23 C 2.915074 3.487241 3.670466 3.679462 4.706221 24 H 3.370071 3.630940 4.400343 4.574574 5.669194 25 O 3.717239 4.540697 4.205349 3.722664 4.552269 26 C 3.690014 4.712896 3.688030 2.936259 3.512924 27 C 3.491053 4.367445 3.338543 2.999112 3.570679 28 H 4.054596 4.928382 3.544612 3.181205 3.429855 29 H 4.585371 5.676297 4.421147 3.394768 3.665899 6 7 8 9 10 6 C 0.000000 7 H 1.082998 0.000000 8 C 1.409614 2.214839 0.000000 9 H 2.212799 2.644570 1.083284 0.000000 10 C 3.715524 4.629839 3.717394 4.630582 0.000000 11 C 4.733818 5.628807 4.442257 5.160362 1.400663 12 C 6.036459 6.919573 5.813294 6.548249 2.416170 13 C 6.482735 7.347944 6.487630 7.354054 2.798425 14 C 5.777463 6.609585 6.010961 6.988341 2.417584 15 C 4.397609 5.243366 4.698012 5.710552 1.400964 16 H 4.107359 4.870977 4.659534 5.728138 2.155642 17 H 6.464162 7.243903 6.831460 7.850499 3.398796 18 H 7.563298 8.417417 7.568768 8.424667 3.884908 19 H 6.873844 7.743748 6.519167 7.141573 3.397114 20 H 4.724983 5.586094 4.187914 4.709670 2.154462 21 C 3.101503 3.967616 2.766487 3.477845 4.222035 22 H 3.912540 4.874395 3.385949 4.073543 4.110136 23 C 2.744036 3.421170 2.112801 2.446596 4.854358 24 H 3.561568 4.160527 2.622766 2.540132 5.551677 25 O 2.535090 2.811141 2.526664 2.803213 5.496534 26 C 2.133579 2.461004 2.748870 3.424342 4.869452 27 C 2.777519 3.482828 3.102644 3.969710 4.233218 28 H 3.402128 4.081811 3.921336 4.882606 4.137098 29 H 2.641453 2.553725 3.564602 4.159927 5.570549 11 12 13 14 15 11 C 0.000000 12 C 1.394388 0.000000 13 C 2.423773 1.395265 0.000000 14 C 2.792458 2.410365 1.395678 0.000000 15 C 2.425617 2.789583 2.421921 1.393635 0.000000 16 H 3.405937 3.872261 3.403445 2.153555 1.082743 17 H 3.879077 3.398244 2.157326 1.086651 2.145875 18 H 3.407920 2.157815 1.086483 2.157926 3.406273 19 H 2.145462 1.086613 2.156589 3.398067 3.876175 20 H 1.082017 2.155534 3.405296 3.874456 3.405160 21 C 5.192922 6.273812 6.547622 5.810015 4.610079 22 H 4.912047 5.859147 6.127497 5.509014 4.475454 23 C 5.705171 6.944506 7.427262 6.795717 5.516227 24 H 6.212782 7.458019 8.069269 7.571927 6.343779 25 O 6.510947 7.774256 8.159321 7.374955 6.021812 26 C 6.070934 7.247498 7.437515 6.494182 5.139200 27 C 5.451468 6.489187 6.555316 5.585698 4.323063 28 H 5.440554 6.308680 6.147425 5.034458 3.873758 29 H 6.833283 7.981045 8.082098 7.046785 5.705654 16 17 18 19 20 16 H 0.000000 17 H 2.471821 0.000000 18 H 4.301026 2.489632 0.000000 19 H 4.958847 4.300881 2.489087 0.000000 20 H 4.298454 4.961074 4.302971 2.473508 0.000000 21 C 4.298700 6.369833 7.537857 7.111031 5.335051 22 H 4.330564 6.080090 7.056135 6.637641 5.083427 23 C 5.268878 7.459828 8.464977 7.700057 5.603062 24 H 6.207072 8.294169 9.091210 8.107424 5.954724 25 O 5.576594 7.949513 9.214952 8.601498 6.470971 26 C 4.525802 6.955397 8.474100 8.176061 6.239833 27 C 3.719139 5.994547 7.544700 7.442850 5.768839 28 H 3.101015 5.277483 7.074054 7.323743 5.948678 29 H 4.965687 7.411108 9.102536 8.943071 7.049010 21 22 23 24 25 21 C 0.000000 22 H 1.081553 0.000000 23 C 1.423999 2.232006 0.000000 24 H 2.255876 2.740108 1.081885 0.000000 25 O 2.267514 3.302121 1.373829 2.079943 0.000000 26 C 2.233150 3.289013 2.153208 3.158927 1.372214 27 C 1.375531 2.213746 2.233646 3.273397 2.266605 28 H 2.213691 2.712246 3.289859 4.313022 3.300823 29 H 3.274952 4.314501 3.159499 4.091720 2.078998 26 27 28 29 26 C 0.000000 27 C 1.422937 0.000000 28 H 2.231340 1.081572 0.000000 29 H 1.081761 2.257194 2.741095 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391167 1.385651 -0.409102 2 8 0 -0.032011 2.447263 0.003323 3 7 0 -0.364528 0.195364 -0.552756 4 6 0 0.412781 -0.812365 -1.183191 5 8 0 0.004303 -1.903622 -1.524899 6 6 0 1.791232 -0.264489 -1.316265 7 1 0 2.412001 -0.629479 -2.125161 8 6 0 1.780152 1.064047 -0.845220 9 1 0 2.386863 1.865574 -1.248904 10 6 0 -1.727440 0.039613 -0.162319 11 6 0 -2.630459 1.099077 -0.317081 12 6 0 -3.958121 0.936659 0.076938 13 6 0 -4.398700 -0.275159 0.609997 14 6 0 -3.496554 -1.330420 0.753080 15 6 0 -2.163565 -1.178018 0.376075 16 1 0 -1.468923 -2.002188 0.478781 17 1 0 -3.827686 -2.280605 1.163337 18 1 0 -5.435972 -0.397211 0.909352 19 1 0 -4.651121 1.765237 -0.041110 20 1 0 -2.290353 2.041461 -0.725738 21 6 0 2.035780 0.138337 1.749228 22 1 0 1.373127 0.579896 2.481126 23 6 0 2.935597 0.856844 0.911464 24 1 0 3.376746 1.828413 1.090118 25 8 0 3.750728 -0.049439 0.277729 26 6 0 2.972871 -1.177703 0.207523 27 6 0 2.059845 -1.161128 1.298787 28 1 0 1.423594 -1.983533 1.596500 29 1 0 3.441738 -2.034397 -0.257714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9537955 0.3037476 0.2791701 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5598454762 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.003870 -0.000098 -0.000771 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469153306 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051366 -0.000203312 -0.000093893 2 8 -0.000099048 0.000104534 0.000080754 3 7 0.000010744 0.000044214 -0.000094298 4 6 -0.000055924 0.000206216 0.000111850 5 8 0.000045881 -0.000085018 -0.000065708 6 6 -0.000023489 0.000033521 -0.000045028 7 1 -0.000052496 -0.000076440 0.000043147 8 6 0.000037204 -0.000088706 -0.000059516 9 1 -0.000001746 0.000005254 0.000017797 10 6 -0.000010290 -0.000014726 -0.000015921 11 6 0.000022985 -0.000036203 0.000101364 12 6 0.000022520 0.000015793 0.000015248 13 6 0.000030927 0.000005453 0.000015788 14 6 0.000039107 -0.000012553 -0.000003795 15 6 0.000002819 -0.000000072 -0.000056946 16 1 -0.000014179 -0.000002593 0.000006133 17 1 0.000015947 0.000009873 0.000000584 18 1 0.000016642 0.000000853 0.000007604 19 1 0.000019791 -0.000008366 0.000012011 20 1 0.000042032 0.000016537 -0.000026339 21 6 -0.000145391 0.000186724 0.000069409 22 1 0.000021501 0.000003197 0.000034689 23 6 0.000213960 -0.000038039 0.000115142 24 1 -0.000014203 -0.000014155 -0.000028474 25 8 0.000029143 0.000119230 -0.000157908 26 6 -0.000078733 -0.000066870 -0.000007279 27 6 -0.000020381 -0.000112203 0.000042175 28 1 -0.000007899 -0.000024433 0.000016342 29 1 0.000003944 0.000032289 -0.000034930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213960 RMS 0.000068412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193340 RMS 0.000045184 Search for a saddle point. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02094 0.00420 0.00576 0.01234 0.01453 Eigenvalues --- 0.01892 0.01994 0.02072 0.02170 0.02188 Eigenvalues --- 0.02193 0.02202 0.02211 0.02216 0.02219 Eigenvalues --- 0.02222 0.02276 0.02915 0.03491 0.03714 Eigenvalues --- 0.03785 0.04345 0.04501 0.04822 0.05369 Eigenvalues --- 0.06090 0.06685 0.07127 0.07630 0.08575 Eigenvalues --- 0.09057 0.09367 0.12972 0.14765 0.14898 Eigenvalues --- 0.15649 0.15827 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16589 0.21710 0.21992 Eigenvalues --- 0.22004 0.23512 0.24975 0.25008 0.25015 Eigenvalues --- 0.25288 0.30352 0.31813 0.34245 0.34791 Eigenvalues --- 0.35588 0.35595 0.35634 0.35935 0.35978 Eigenvalues --- 0.35996 0.36056 0.36142 0.36144 0.36189 Eigenvalues --- 0.36303 0.38448 0.41122 0.41663 0.41914 Eigenvalues --- 0.42261 0.42631 0.42706 0.44780 0.46686 Eigenvalues --- 0.47129 0.47242 0.48016 0.49337 1.00410 Eigenvalues --- 1.00705 Eigenvectors required to have negative eigenvalues: R10 R12 D87 D22 D26 1 0.55194 0.50603 -0.18972 -0.17902 -0.17557 D90 D28 D81 D9 D19 1 0.17322 0.15556 0.13847 0.13645 -0.12799 RFO step: Lambda0=6.687144944D-09 Lambda=-4.01813947D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522977 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29599 0.00008 0.00000 0.00012 0.00012 2.29612 R2 2.67815 0.00016 0.00000 0.00047 0.00047 2.67861 R3 2.81747 -0.00002 0.00000 -0.00006 -0.00006 2.81741 R4 2.68393 -0.00000 0.00000 0.00028 0.00028 2.68420 R5 2.69525 0.00019 0.00000 0.00055 0.00055 2.69580 R6 2.29464 0.00009 0.00000 0.00010 0.00010 2.29475 R7 2.81436 0.00002 0.00000 -0.00021 -0.00021 2.81415 R8 2.04657 0.00003 0.00000 0.00003 0.00003 2.04660 R9 2.66378 -0.00007 0.00000 -0.00033 -0.00033 2.66345 R10 4.03188 0.00003 0.00000 0.00033 0.00033 4.03221 R11 2.04711 0.00000 0.00000 0.00002 0.00002 2.04713 R12 3.99261 0.00005 0.00000 0.00085 0.00085 3.99347 R13 2.64687 0.00013 0.00000 0.00042 0.00042 2.64729 R14 2.64744 0.00006 0.00000 0.00030 0.00030 2.64774 R15 2.63501 0.00008 0.00000 0.00017 0.00017 2.63518 R16 2.04472 -0.00005 0.00000 -0.00023 -0.00023 2.04449 R17 2.63667 0.00001 0.00000 -0.00002 -0.00002 2.63665 R18 2.05340 0.00002 0.00000 0.00007 0.00007 2.05347 R19 2.63745 0.00002 0.00000 0.00001 0.00001 2.63746 R20 2.05315 0.00002 0.00000 0.00005 0.00005 2.05320 R21 2.63359 0.00008 0.00000 0.00013 0.00013 2.63372 R22 2.05347 0.00002 0.00000 0.00005 0.00005 2.05353 R23 2.04609 -0.00000 0.00000 -0.00009 -0.00009 2.04599 R24 2.04384 0.00004 0.00000 0.00010 0.00010 2.04394 R25 2.69097 -0.00006 0.00000 -0.00013 -0.00013 2.69084 R26 2.59938 0.00004 0.00000 0.00010 0.00010 2.59948 R27 2.04447 -0.00001 0.00000 -0.00001 -0.00001 2.04446 R28 2.59616 0.00012 0.00000 0.00015 0.00015 2.59631 R29 2.59311 -0.00010 0.00000 -0.00011 -0.00011 2.59300 R30 2.68896 0.00002 0.00000 0.00006 0.00006 2.68902 R31 2.04423 0.00003 0.00000 0.00008 0.00008 2.04431 R32 2.04388 -0.00002 0.00000 -0.00004 -0.00004 2.04384 A1 2.19265 0.00010 0.00000 0.00063 0.00063 2.19328 A2 2.22970 -0.00012 0.00000 -0.00089 -0.00089 2.22880 A3 1.86079 0.00002 0.00000 0.00025 0.00025 1.86104 A4 1.92739 -0.00009 0.00000 -0.00065 -0.00065 1.92674 A5 2.18158 0.00018 0.00000 0.00098 0.00098 2.18256 A6 2.17368 -0.00009 0.00000 -0.00031 -0.00031 2.17336 A7 2.18763 -0.00002 0.00000 0.00010 0.00010 2.18773 A8 1.86002 0.00006 0.00000 0.00033 0.00033 1.86034 A9 2.23549 -0.00004 0.00000 -0.00042 -0.00042 2.23508 A10 2.06382 0.00003 0.00000 0.00046 0.00046 2.06428 A11 1.88555 -0.00001 0.00000 0.00001 0.00001 1.88556 A12 1.86642 -0.00002 0.00000 -0.00081 -0.00081 1.86561 A13 2.17941 -0.00003 0.00000 -0.00034 -0.00034 2.17907 A14 1.64259 0.00003 0.00000 0.00047 0.00047 1.64306 A15 1.74071 0.00000 0.00000 -0.00000 -0.00000 1.74071 A16 1.88427 0.00002 0.00000 0.00001 0.00001 1.88428 A17 2.06141 -0.00000 0.00000 -0.00016 -0.00016 2.06125 A18 1.86234 -0.00005 0.00000 -0.00009 -0.00009 1.86224 A19 2.17538 -0.00001 0.00000 0.00019 0.00019 2.17557 A20 1.75291 0.00001 0.00000 0.00004 0.00004 1.75296 A21 1.64698 0.00002 0.00000 -0.00000 -0.00000 1.64698 A22 2.09812 0.00018 0.00000 0.00089 0.00089 2.09902 A23 2.09161 -0.00010 0.00000 -0.00041 -0.00041 2.09120 A24 2.09345 -0.00008 0.00000 -0.00048 -0.00048 2.09297 A25 2.08809 0.00002 0.00000 0.00014 0.00014 2.08823 A26 2.09194 -0.00000 0.00000 0.00006 0.00006 2.09200 A27 2.10303 -0.00002 0.00000 -0.00020 -0.00020 2.10282 A28 2.10572 0.00002 0.00000 0.00021 0.00021 2.10593 A29 2.08028 0.00000 0.00000 -0.00010 -0.00010 2.08018 A30 2.09717 -0.00002 0.00000 -0.00011 -0.00011 2.09706 A31 2.08489 -0.00001 0.00000 -0.00025 -0.00025 2.08463 A32 2.09936 0.00000 0.00000 0.00012 0.00012 2.09948 A33 2.09893 0.00001 0.00000 0.00014 0.00014 2.09907 A34 2.10347 0.00002 0.00000 0.00017 0.00017 2.10365 A35 2.09772 -0.00002 0.00000 -0.00006 -0.00006 2.09765 A36 2.08199 0.00000 0.00000 -0.00011 -0.00011 2.08188 A37 2.09066 0.00004 0.00000 0.00021 0.00021 2.09087 A38 2.09245 -0.00003 0.00000 -0.00006 -0.00006 2.09239 A39 2.09988 -0.00000 0.00000 -0.00016 -0.00016 2.09972 A40 2.18864 0.00003 0.00000 0.00007 0.00007 2.18870 A41 2.23700 0.00003 0.00000 0.00008 0.00008 2.23708 A42 1.84726 -0.00007 0.00000 -0.00039 -0.00039 1.84687 A43 1.76509 0.00005 0.00000 0.00017 0.00017 1.76526 A44 1.84650 0.00000 0.00000 0.00020 0.00020 1.84670 A45 1.57643 -0.00001 0.00000 0.00047 0.00047 1.57690 A46 2.23145 -0.00003 0.00000 -0.00002 -0.00002 2.23142 A47 1.88962 0.00001 0.00000 -0.00009 -0.00009 1.88954 A48 2.01158 -0.00001 0.00000 -0.00037 -0.00037 2.01121 A49 1.80253 0.00000 0.00000 -0.00001 -0.00001 1.80252 A50 1.56935 0.00003 0.00000 0.00006 0.00006 1.56941 A51 1.75928 -0.00003 0.00000 0.00021 0.00021 1.75949 A52 1.84612 0.00002 0.00000 0.00005 0.00006 1.84618 A53 1.89116 -0.00004 0.00000 -0.00027 -0.00027 1.89089 A54 2.01248 0.00001 0.00000 0.00010 0.00010 2.01258 A55 2.23593 0.00002 0.00000 -0.00003 -0.00003 2.23590 A56 1.84769 0.00006 0.00000 0.00037 0.00037 1.84805 A57 2.23687 -0.00003 0.00000 -0.00022 -0.00022 2.23665 A58 2.18916 -0.00003 0.00000 -0.00008 -0.00008 2.18908 D1 3.04214 0.00004 0.00000 0.00136 0.00136 3.04350 D2 -0.06529 0.00004 0.00000 0.00078 0.00078 -0.06451 D3 -0.10959 -0.00000 0.00000 -0.00024 -0.00024 -0.10982 D4 3.06616 -0.00001 0.00000 -0.00081 -0.00081 3.06535 D5 -3.08379 -0.00004 0.00000 -0.00202 -0.00202 -3.08581 D6 -0.49585 -0.00003 0.00000 -0.00189 -0.00189 -0.49774 D7 1.32804 -0.00004 0.00000 -0.00203 -0.00203 1.32600 D8 0.06822 0.00001 0.00000 -0.00040 -0.00040 0.06782 D9 2.65616 0.00002 0.00000 -0.00027 -0.00027 2.65589 D10 -1.80314 0.00001 0.00000 -0.00041 -0.00041 -1.80355 D11 -3.04401 0.00003 0.00000 0.00181 0.00181 -3.04220 D12 0.10724 0.00000 0.00000 0.00078 0.00078 0.10801 D13 0.06361 0.00004 0.00000 0.00241 0.00241 0.06602 D14 -3.06832 0.00002 0.00000 0.00138 0.00138 -3.06695 D15 0.63740 -0.00002 0.00000 -0.00679 -0.00679 0.63061 D16 -2.50557 -0.00003 0.00000 -0.00693 -0.00693 -2.51249 D17 -2.46533 -0.00003 0.00000 -0.00744 -0.00744 -2.47278 D18 0.67488 -0.00004 0.00000 -0.00758 -0.00758 0.66731 D19 -2.66282 0.00002 0.00000 -0.00114 -0.00114 -2.66396 D20 -0.06167 -0.00001 0.00000 -0.00106 -0.00106 -0.06274 D21 1.79818 -0.00001 0.00000 -0.00141 -0.00141 1.79677 D22 0.48878 -0.00001 0.00000 -0.00221 -0.00221 0.48656 D23 3.08993 -0.00003 0.00000 -0.00214 -0.00214 3.08779 D24 -1.33340 -0.00004 0.00000 -0.00249 -0.00249 -1.33589 D25 -0.00390 -0.00000 0.00000 0.00089 0.00089 -0.00302 D26 -2.54664 -0.00002 0.00000 0.00090 0.00090 -2.54575 D27 1.94260 -0.00005 0.00000 0.00080 0.00080 1.94340 D28 2.55241 -0.00001 0.00000 0.00129 0.00129 2.55370 D29 0.00967 -0.00003 0.00000 0.00130 0.00130 0.01097 D30 -1.78428 -0.00005 0.00000 0.00121 0.00121 -1.78307 D31 -1.95018 0.00002 0.00000 0.00177 0.00177 -1.94841 D32 1.79026 0.00001 0.00000 0.00178 0.00178 1.79204 D33 -0.00368 -0.00002 0.00000 0.00169 0.00169 -0.00199 D34 -2.60669 0.00001 0.00000 -0.00147 -0.00147 -2.60816 D35 -0.70983 -0.00002 0.00000 -0.00172 -0.00172 -0.71155 D36 1.64588 -0.00001 0.00000 -0.00161 -0.00161 1.64428 D37 1.56127 -0.00002 0.00000 -0.00194 -0.00194 1.55933 D38 -2.82506 -0.00005 0.00000 -0.00219 -0.00219 -2.82725 D39 -0.46934 -0.00004 0.00000 -0.00208 -0.00208 -0.47142 D40 -0.64545 -0.00000 0.00000 -0.00171 -0.00172 -0.64716 D41 1.25141 -0.00003 0.00000 -0.00196 -0.00196 1.24945 D42 -2.67606 -0.00002 0.00000 -0.00185 -0.00185 -2.67791 D43 0.71855 -0.00002 0.00000 -0.00191 -0.00191 0.71665 D44 -1.63553 -0.00001 0.00000 -0.00209 -0.00209 -1.63762 D45 2.61569 -0.00000 0.00000 -0.00189 -0.00189 2.61380 D46 -1.24489 -0.00003 0.00000 -0.00190 -0.00190 -1.24679 D47 2.68422 -0.00003 0.00000 -0.00209 -0.00209 2.68213 D48 0.65225 -0.00001 0.00000 -0.00188 -0.00188 0.65037 D49 2.83184 -0.00003 0.00000 -0.00211 -0.00211 2.82972 D50 0.47775 -0.00002 0.00000 -0.00230 -0.00230 0.47545 D51 -1.55421 -0.00001 0.00000 -0.00209 -0.00209 -1.55631 D52 -3.13411 -0.00000 0.00000 0.00011 0.00011 -3.13401 D53 -0.00985 0.00000 0.00000 0.00014 0.00014 -0.00971 D54 0.00886 0.00001 0.00000 0.00024 0.00024 0.00910 D55 3.13312 0.00001 0.00000 0.00028 0.00028 3.13339 D56 -3.13788 0.00001 0.00000 0.00007 0.00007 -3.13781 D57 -0.01780 0.00001 0.00000 -0.00000 -0.00000 -0.01781 D58 0.00234 -0.00000 0.00000 -0.00006 -0.00006 0.00228 D59 3.12242 -0.00000 0.00000 -0.00014 -0.00014 3.12228 D60 -0.01228 -0.00001 0.00000 -0.00021 -0.00021 -0.01249 D61 3.13549 0.00000 0.00000 0.00007 0.00007 3.13556 D62 -3.13643 -0.00001 0.00000 -0.00025 -0.00025 -3.13668 D63 0.01134 -0.00000 0.00000 0.00003 0.00003 0.01137 D64 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00441 D65 -3.13493 0.00000 0.00000 0.00010 0.00010 -3.13483 D66 3.13977 -0.00001 0.00000 -0.00029 -0.00029 3.13948 D67 0.00042 -0.00000 0.00000 -0.00018 -0.00018 0.00024 D68 0.00696 0.00001 0.00000 0.00019 0.00019 0.00715 D69 -3.13755 -0.00000 0.00000 -0.00008 -0.00008 -3.13763 D70 -3.13688 0.00000 0.00000 0.00008 0.00008 -3.13680 D71 0.00180 -0.00000 0.00000 -0.00019 -0.00019 0.00161 D72 -0.01030 -0.00000 0.00000 -0.00016 -0.00016 -0.01046 D73 -3.13029 -0.00000 0.00000 -0.00008 -0.00008 -3.13037 D74 3.13417 0.00000 0.00000 0.00011 0.00011 3.13429 D75 0.01419 0.00000 0.00000 0.00019 0.00019 0.01438 D76 -1.66559 -0.00000 0.00000 0.00051 0.00051 -1.66508 D77 0.43377 0.00003 0.00000 0.00095 0.00095 0.43472 D78 2.97574 -0.00001 0.00000 -0.00004 -0.00004 2.97570 D79 1.33256 -0.00005 0.00000 -0.00120 -0.00120 1.33136 D80 -2.85126 -0.00002 0.00000 -0.00075 -0.00075 -2.85201 D81 -0.30929 -0.00006 0.00000 -0.00174 -0.00174 -0.31104 D82 2.99321 0.00001 0.00000 -0.00018 -0.00018 2.99303 D83 -0.00564 -0.00002 0.00000 -0.00066 -0.00066 -0.00631 D84 0.00038 0.00006 0.00000 0.00159 0.00159 0.00197 D85 -2.99847 0.00003 0.00000 0.00111 0.00111 -2.99737 D86 -1.28626 0.00003 0.00000 0.00089 0.00089 -1.28537 D87 0.49118 0.00007 0.00000 0.00123 0.00123 0.49241 D88 3.11760 0.00003 0.00000 0.00050 0.00050 3.11810 D89 1.27772 -0.00003 0.00000 0.00015 0.00014 1.27787 D90 -0.49131 -0.00001 0.00000 -0.00008 -0.00008 -0.49138 D91 -3.12994 0.00000 0.00000 0.00025 0.00025 -3.12969 D92 -1.32339 -0.00003 0.00000 -0.00104 -0.00104 -1.32443 D93 1.68050 -0.00001 0.00000 -0.00059 -0.00059 1.67990 D94 0.30919 -0.00002 0.00000 -0.00096 -0.00096 0.30822 D95 -2.97011 0.00001 0.00000 -0.00051 -0.00051 -2.97063 D96 2.86383 -0.00004 0.00000 -0.00131 -0.00131 2.86252 D97 -0.41546 -0.00001 0.00000 -0.00086 -0.00086 -0.41633 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.021955 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-2.005730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012061 -0.051613 -0.020678 2 8 0 -0.021620 -0.083641 1.193914 3 7 0 1.145953 -0.019899 -0.837498 4 6 0 0.787468 -0.117452 -2.208470 5 8 0 1.568085 -0.214941 -3.133523 6 6 0 -0.699702 -0.063445 -2.263966 7 1 0 -1.200269 -0.551352 -3.091192 8 6 0 -1.184461 -0.021000 -0.941195 9 1 0 -2.106844 -0.481248 -0.608161 10 6 0 2.486612 0.054592 -0.355679 11 6 0 2.852002 -0.611878 0.821090 12 6 0 4.163932 -0.522871 1.285293 13 6 0 5.119437 0.210954 0.581557 14 6 0 4.752065 0.864914 -0.595431 15 6 0 3.441317 0.796122 -1.064069 16 1 0 3.162724 1.296229 -1.983037 17 1 0 5.487322 1.436771 -1.155116 18 1 0 6.141451 0.271105 0.945384 19 1 0 4.437787 -1.038193 2.201943 20 1 0 2.112307 -1.177944 1.371473 21 6 0 -0.753804 2.711518 -0.876120 22 1 0 -0.257251 3.095435 0.004743 23 6 0 -1.954441 1.945988 -0.878577 24 1 0 -2.735127 1.933182 -0.129691 25 8 0 -2.386630 1.827160 -2.177313 26 6 0 -1.225233 1.903011 -2.904099 27 6 0 -0.287735 2.682143 -2.170009 28 1 0 0.659719 3.042444 -2.547198 29 1 0 -1.346271 1.840492 -3.977291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215053 0.000000 3 N 1.417461 2.343912 0.000000 4 C 2.330239 3.497425 1.420419 0.000000 5 O 3.494759 4.612062 2.342641 1.214327 0.000000 6 C 2.346344 3.523796 2.333055 1.489185 2.433503 7 H 3.330110 4.468792 3.296412 2.217784 2.789040 8 C 1.490909 2.432039 2.332719 2.346016 3.524262 9 H 2.217620 2.784551 3.293345 3.327217 4.466931 10 C 2.523266 2.951538 1.426557 2.519826 2.938155 11 C 3.037323 2.945460 2.451930 3.699323 4.176718 12 C 4.400745 4.209527 3.723898 4.875576 5.134119 13 C 5.173383 5.185772 4.225587 5.163144 5.157064 14 C 4.885413 5.185516 3.720959 4.391465 4.212568 15 C 3.705825 4.226630 2.446614 3.031037 2.968819 16 H 3.968222 4.705009 2.666799 2.773293 2.479945 17 H 5.809083 6.178838 4.590235 5.061007 4.690700 18 H 6.237237 6.178273 5.312095 6.225986 6.147309 19 H 5.070950 4.670503 4.594703 5.798649 6.113930 20 H 2.778425 2.404719 2.674783 3.961796 4.638808 21 C 2.986111 3.554441 3.327342 3.486223 4.364768 22 H 3.156687 3.402377 3.519042 4.038860 4.913161 23 C 2.915346 3.485744 3.671354 3.680281 4.707716 24 H 3.371407 3.630788 4.402078 4.575489 5.670544 25 O 3.717451 4.539780 4.205457 3.722551 4.552393 26 C 3.688693 4.710540 3.686590 2.935496 3.512973 27 C 3.488414 4.363067 3.336476 2.999211 3.572887 28 H 4.050651 4.922656 3.540825 3.180565 3.432122 29 H 4.584208 5.674359 4.419336 3.393393 3.664726 6 7 8 9 10 6 C 0.000000 7 H 1.083016 0.000000 8 C 1.409438 2.214501 0.000000 9 H 2.212757 2.644284 1.083296 0.000000 10 C 3.715924 4.630690 3.718241 4.631491 0.000000 11 C 4.736344 5.632985 4.443851 5.162362 1.400885 12 C 6.038480 6.923083 5.815017 6.550536 2.416537 13 C 6.483415 7.349073 6.489352 7.356202 2.799040 14 C 5.776472 6.607943 6.012215 6.989774 2.417929 15 C 4.396208 5.241110 4.699000 5.711533 1.401123 16 H 4.104384 4.865929 4.660316 5.728704 2.155710 17 H 6.462156 7.240504 6.832536 7.851707 3.399085 18 H 7.563942 8.418506 7.570567 8.426975 3.885549 19 H 6.876646 7.748675 6.521017 7.144163 3.397454 20 H 4.729262 5.592956 4.189944 4.712279 2.154600 21 C 3.103139 3.968904 2.767012 3.477970 4.222607 22 H 3.914246 4.875771 3.386249 4.072996 4.111620 23 C 2.744357 3.420695 2.113252 2.447003 4.855282 24 H 3.561546 4.159229 2.623344 2.540304 5.553983 25 O 2.535276 2.810684 2.527627 2.805221 5.496257 26 C 2.133754 2.461610 2.748905 3.425385 4.867124 27 C 2.777913 3.483788 3.101787 3.969328 4.229990 28 H 3.402175 4.082995 3.919813 4.881612 4.131289 29 H 2.641687 2.554878 3.564999 4.161728 5.567450 11 12 13 14 15 11 C 0.000000 12 C 1.394477 0.000000 13 C 2.423982 1.395253 0.000000 14 C 2.792434 2.410180 1.395682 0.000000 15 C 2.425609 2.789518 2.422105 1.393705 0.000000 16 H 3.405958 3.872146 3.403482 2.153483 1.082693 17 H 3.879081 3.398111 2.157314 1.086679 2.145893 18 H 3.408164 2.157897 1.086509 2.158035 3.406504 19 H 2.145510 1.086647 2.156540 3.397924 3.876145 20 H 1.081897 2.155391 3.405265 3.874313 3.405153 21 C 5.189154 6.270335 6.547717 5.814062 4.615529 22 H 4.906938 5.854810 6.128761 5.516219 4.484262 23 C 5.703810 6.943492 7.428465 6.798979 5.520037 24 H 6.212674 7.458645 8.072553 7.577344 6.349364 25 O 6.510192 7.773168 8.158708 7.374906 6.022235 26 C 6.068406 7.244239 7.434224 6.491200 5.136886 27 C 5.445658 6.482943 6.550984 5.584013 4.322731 28 H 5.431900 6.299123 6.139668 5.029744 3.870778 29 H 6.831111 7.977631 8.077368 7.041195 5.700752 16 17 18 19 20 16 H 0.000000 17 H 2.471631 0.000000 18 H 4.301086 2.489732 0.000000 19 H 4.958767 4.300793 2.489111 0.000000 20 H 4.298563 4.960959 4.302940 2.473271 0.000000 21 C 4.309002 6.376086 7.537773 7.105450 5.328619 22 H 4.345646 6.090694 7.057268 6.630079 5.073906 23 C 5.275168 7.464289 8.466141 7.697761 5.600011 24 H 6.214921 8.300999 9.094609 8.106557 5.952329 25 O 5.578079 7.949617 9.214158 8.600046 6.470314 26 C 4.524456 6.952317 8.470518 8.172646 6.237947 27 C 3.723088 5.994351 7.540106 7.435416 5.762167 28 H 3.103640 5.274640 7.065963 7.312984 5.939500 29 H 4.960273 7.404435 9.097345 8.940083 7.048545 21 22 23 24 25 21 C 0.000000 22 H 1.081607 0.000000 23 C 1.423929 2.232025 0.000000 24 H 2.255793 2.740213 1.081880 0.000000 25 O 2.267447 3.302142 1.373908 2.079771 0.000000 26 C 2.233524 3.289411 2.153215 3.158803 1.372157 27 C 1.375584 2.213884 2.233300 3.273158 2.266364 28 H 2.213608 2.712202 3.289429 4.312746 3.300601 29 H 3.275205 4.314793 3.159593 4.091643 2.079049 26 27 28 29 26 C 0.000000 27 C 1.422968 0.000000 28 H 2.231306 1.081553 0.000000 29 H 1.081804 2.257243 2.741140 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393198 1.384205 -0.416072 2 8 0 -0.027573 2.448141 -0.006995 3 7 0 -0.364188 0.194091 -0.554601 4 6 0 0.412559 -0.816865 -1.180878 5 8 0 0.002999 -1.908627 -1.519857 6 6 0 1.791724 -0.271399 -1.315200 7 1 0 2.413209 -0.640736 -2.121592 8 6 0 1.781885 1.059191 -0.850494 9 1 0 2.389339 1.858355 -1.257759 10 6 0 -1.727335 0.040237 -0.163160 11 6 0 -2.629211 1.101587 -0.313604 12 6 0 -3.956687 0.940058 0.081722 13 6 0 -4.398749 -0.272584 0.611639 14 6 0 -3.498053 -1.329689 0.750207 15 6 0 -2.165179 -1.178334 0.372116 16 1 0 -1.471957 -2.004039 0.471506 17 1 0 -3.830162 -2.280605 1.158047 18 1 0 -5.435880 -0.393849 0.911901 19 1 0 -4.648524 1.770103 -0.033114 20 1 0 -2.288442 2.044596 -0.719943 21 6 0 2.035565 0.147882 1.749798 22 1 0 1.373740 0.595375 2.478916 23 6 0 2.937020 0.859177 0.907770 24 1 0 3.380902 1.830501 1.080868 25 8 0 3.750249 -0.052940 0.279817 26 6 0 2.969307 -1.179332 0.215113 27 6 0 2.055490 -1.153851 1.305583 28 1 0 1.416290 -1.972543 1.607119 29 1 0 3.436206 -2.040075 -0.244698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9531233 0.3038159 0.2791641 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5191856119 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001519 0.000071 0.000303 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469155359 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032908 0.000030521 0.000016558 2 8 0.000048858 0.000003795 -0.000006036 3 7 0.000010979 -0.000009300 0.000010025 4 6 0.000004449 0.000021562 0.000034559 5 8 -0.000007966 -0.000026073 -0.000030610 6 6 -0.000026305 0.000064829 -0.000046082 7 1 -0.000000321 -0.000051824 0.000018318 8 6 0.000014522 -0.000105032 -0.000020848 9 1 -0.000000902 0.000017212 0.000005192 10 6 0.000005314 -0.000010144 0.000000101 11 6 -0.000017139 0.000027470 -0.000013679 12 6 -0.000012496 -0.000007742 -0.000011600 13 6 0.000001249 -0.000000427 -0.000006224 14 6 -0.000007867 0.000008636 0.000005566 15 6 0.000018881 0.000017804 -0.000003307 16 1 0.000009519 -0.000001608 0.000013583 17 1 -0.000001813 -0.000000262 -0.000000219 18 1 -0.000003223 -0.000000347 0.000000172 19 1 -0.000003810 0.000002584 -0.000000644 20 1 -0.000023629 -0.000005321 0.000010682 21 6 -0.000011538 -0.000032975 0.000026924 22 1 0.000009102 -0.000007714 -0.000007393 23 6 0.000030303 0.000081502 0.000101765 24 1 -0.000012557 -0.000018664 -0.000010144 25 8 0.000032284 -0.000042375 -0.000085608 26 6 -0.000047060 0.000020773 0.000027585 27 6 0.000005550 0.000003676 -0.000023788 28 1 -0.000000566 0.000006057 0.000000454 29 1 0.000019090 0.000013386 -0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105032 RMS 0.000028268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106771 RMS 0.000019662 Search for a saddle point. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02297 0.00292 0.00555 0.01238 0.01450 Eigenvalues --- 0.01891 0.01988 0.02059 0.02172 0.02187 Eigenvalues --- 0.02192 0.02204 0.02211 0.02216 0.02219 Eigenvalues --- 0.02222 0.02270 0.02973 0.03374 0.03698 Eigenvalues --- 0.03763 0.04348 0.04503 0.04832 0.05369 Eigenvalues --- 0.06052 0.06677 0.07127 0.07627 0.08556 Eigenvalues --- 0.09020 0.09355 0.12980 0.14764 0.14900 Eigenvalues --- 0.15650 0.15827 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16596 0.21713 0.21990 Eigenvalues --- 0.22004 0.23516 0.24980 0.25008 0.25025 Eigenvalues --- 0.25581 0.30353 0.31814 0.34244 0.34789 Eigenvalues --- 0.35588 0.35595 0.35636 0.35936 0.35979 Eigenvalues --- 0.35996 0.36058 0.36142 0.36144 0.36190 Eigenvalues --- 0.36312 0.38443 0.41129 0.41685 0.41922 Eigenvalues --- 0.42242 0.42635 0.42709 0.44736 0.46689 Eigenvalues --- 0.47137 0.47242 0.48073 0.49350 1.00387 Eigenvalues --- 1.00693 Eigenvectors required to have negative eigenvalues: R10 R12 D87 D26 D90 1 0.55853 0.50957 -0.18516 -0.17472 0.17274 D22 D28 D9 D81 D19 1 -0.17257 0.15328 0.13603 0.13173 -0.12380 RFO step: Lambda0=4.474696566D-08 Lambda=-6.32299783D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209851 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29612 -0.00001 0.00000 -0.00000 -0.00000 2.29612 R2 2.67861 -0.00003 0.00000 -0.00006 -0.00006 2.67856 R3 2.81741 -0.00001 0.00000 -0.00001 -0.00001 2.81740 R4 2.68420 0.00001 0.00000 0.00012 0.00012 2.68432 R5 2.69580 -0.00003 0.00000 -0.00004 -0.00004 2.69577 R6 2.29475 0.00002 0.00000 0.00002 0.00002 2.29477 R7 2.81415 0.00001 0.00000 -0.00003 -0.00003 2.81412 R8 2.04660 0.00001 0.00000 0.00003 0.00003 2.04663 R9 2.66345 0.00000 0.00000 0.00018 0.00018 2.66363 R10 4.03221 0.00002 0.00000 -0.00122 -0.00122 4.03099 R11 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R12 3.99347 -0.00000 0.00000 -0.00113 -0.00113 3.99234 R13 2.64729 -0.00004 0.00000 -0.00007 -0.00007 2.64722 R14 2.64774 0.00001 0.00000 0.00010 0.00010 2.64783 R15 2.63518 -0.00002 0.00000 -0.00006 -0.00006 2.63512 R16 2.04449 0.00002 0.00000 0.00005 0.00005 2.04454 R17 2.63665 0.00000 0.00000 -0.00001 -0.00001 2.63664 R18 2.05347 -0.00000 0.00000 -0.00001 -0.00001 2.05346 R19 2.63746 -0.00000 0.00000 -0.00001 -0.00001 2.63745 R20 2.05320 -0.00000 0.00000 -0.00001 -0.00001 2.05319 R21 2.63372 -0.00001 0.00000 -0.00003 -0.00003 2.63369 R22 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R23 2.04599 -0.00001 0.00000 -0.00008 -0.00008 2.04591 R24 2.04394 -0.00000 0.00000 -0.00001 -0.00001 2.04393 R25 2.69084 -0.00002 0.00000 0.00013 0.00013 2.69096 R26 2.59948 0.00002 0.00000 -0.00004 -0.00004 2.59944 R27 2.04446 0.00000 0.00000 0.00002 0.00002 2.04448 R28 2.59631 0.00007 0.00000 0.00020 0.00020 2.59651 R29 2.59300 -0.00003 0.00000 -0.00001 -0.00001 2.59299 R30 2.68902 0.00000 0.00000 0.00014 0.00014 2.68916 R31 2.04431 0.00000 0.00000 0.00002 0.00002 2.04433 R32 2.04384 0.00000 0.00000 0.00002 0.00002 2.04385 A1 2.19328 -0.00006 0.00000 -0.00019 -0.00019 2.19308 A2 2.22880 0.00006 0.00000 0.00012 0.00012 2.22892 A3 1.86104 -0.00000 0.00000 0.00007 0.00007 1.86110 A4 1.92674 0.00001 0.00000 -0.00006 -0.00006 1.92668 A5 2.18256 -0.00010 0.00000 -0.00041 -0.00041 2.18215 A6 2.17336 0.00009 0.00000 0.00046 0.00046 2.17382 A7 2.18773 0.00004 0.00000 0.00024 0.00024 2.18797 A8 1.86034 -0.00001 0.00000 -0.00001 -0.00001 1.86033 A9 2.23508 -0.00002 0.00000 -0.00023 -0.00023 2.23484 A10 2.06428 0.00000 0.00000 -0.00007 -0.00007 2.06422 A11 1.88556 -0.00000 0.00000 -0.00004 -0.00004 1.88552 A12 1.86561 -0.00001 0.00000 -0.00001 -0.00001 1.86560 A13 2.17907 -0.00001 0.00000 -0.00041 -0.00041 2.17865 A14 1.64306 0.00002 0.00000 0.00074 0.00074 1.64380 A15 1.74071 -0.00000 0.00000 0.00009 0.00009 1.74080 A16 1.88428 0.00001 0.00000 -0.00004 -0.00004 1.88425 A17 2.06125 0.00001 0.00000 -0.00007 -0.00007 2.06118 A18 1.86224 -0.00004 0.00000 -0.00021 -0.00021 1.86203 A19 2.17557 -0.00000 0.00000 0.00012 0.00012 2.17569 A20 1.75296 0.00001 0.00000 -0.00001 -0.00001 1.75294 A21 1.64698 0.00001 0.00000 0.00018 0.00018 1.64715 A22 2.09902 -0.00011 0.00000 -0.00046 -0.00046 2.09856 A23 2.09120 0.00009 0.00000 0.00044 0.00044 2.09164 A24 2.09297 0.00002 0.00000 0.00002 0.00002 2.09299 A25 2.08823 -0.00000 0.00000 -0.00001 -0.00001 2.08822 A26 2.09200 -0.00001 0.00000 -0.00002 -0.00002 2.09198 A27 2.10282 0.00001 0.00000 0.00003 0.00003 2.10286 A28 2.10593 0.00000 0.00000 0.00004 0.00004 2.10597 A29 2.08018 -0.00000 0.00000 -0.00007 -0.00007 2.08011 A30 2.09706 0.00000 0.00000 0.00003 0.00003 2.09708 A31 2.08463 0.00000 0.00000 -0.00003 -0.00003 2.08460 A32 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A33 2.09907 0.00000 0.00000 0.00003 0.00003 2.09910 A34 2.10365 -0.00000 0.00000 0.00003 0.00003 2.10368 A35 2.09765 0.00000 0.00000 0.00002 0.00002 2.09767 A36 2.08188 0.00000 0.00000 -0.00005 -0.00005 2.08184 A37 2.09087 -0.00001 0.00000 -0.00005 -0.00005 2.09082 A38 2.09239 0.00001 0.00000 0.00013 0.00013 2.09252 A39 2.09972 0.00000 0.00000 -0.00008 -0.00008 2.09964 A40 2.18870 0.00001 0.00000 0.00006 0.00006 2.18876 A41 2.23708 -0.00001 0.00000 -0.00008 -0.00008 2.23700 A42 1.84687 0.00000 0.00000 0.00001 0.00001 1.84688 A43 1.76526 -0.00001 0.00000 -0.00032 -0.00032 1.76493 A44 1.84670 -0.00001 0.00000 0.00011 0.00011 1.84681 A45 1.57690 -0.00001 0.00000 0.00020 0.00020 1.57709 A46 2.23142 0.00002 0.00000 0.00017 0.00017 2.23160 A47 1.88954 -0.00001 0.00000 -0.00002 -0.00002 1.88951 A48 2.01121 0.00000 0.00000 -0.00014 -0.00014 2.01108 A49 1.80252 0.00000 0.00000 -0.00005 -0.00005 1.80247 A50 1.56941 -0.00000 0.00000 -0.00014 -0.00014 1.56927 A51 1.75949 -0.00001 0.00000 0.00038 0.00038 1.75987 A52 1.84618 0.00001 0.00000 0.00017 0.00017 1.84635 A53 1.89089 0.00001 0.00000 -0.00002 -0.00002 1.89087 A54 2.01258 0.00000 0.00000 0.00011 0.00011 2.01269 A55 2.23590 -0.00001 0.00000 -0.00033 -0.00033 2.23557 A56 1.84805 0.00000 0.00000 0.00000 0.00000 1.84806 A57 2.23665 -0.00000 0.00000 -0.00005 -0.00005 2.23659 A58 2.18908 -0.00000 0.00000 0.00002 0.00002 2.18910 D1 3.04350 -0.00000 0.00000 0.00011 0.00011 3.04361 D2 -0.06451 0.00000 0.00000 0.00058 0.00058 -0.06393 D3 -0.10982 0.00000 0.00000 -0.00031 -0.00031 -0.11013 D4 3.06535 0.00001 0.00000 0.00017 0.00017 3.06552 D5 -3.08581 -0.00001 0.00000 -0.00097 -0.00097 -3.08678 D6 -0.49774 0.00001 0.00000 -0.00090 -0.00090 -0.49864 D7 1.32600 -0.00001 0.00000 -0.00085 -0.00085 1.32516 D8 0.06782 -0.00001 0.00000 -0.00054 -0.00054 0.06729 D9 2.65589 0.00000 0.00000 -0.00047 -0.00047 2.65543 D10 -1.80355 -0.00001 0.00000 -0.00042 -0.00042 -1.80396 D11 -3.04220 0.00001 0.00000 0.00131 0.00131 -3.04089 D12 0.10801 0.00001 0.00000 0.00099 0.00099 0.10900 D13 0.06602 0.00000 0.00000 0.00082 0.00082 0.06684 D14 -3.06695 -0.00000 0.00000 0.00050 0.00050 -3.06645 D15 0.63061 -0.00001 0.00000 -0.00314 -0.00314 0.62746 D16 -2.51249 -0.00000 0.00000 -0.00235 -0.00235 -2.51485 D17 -2.47278 -0.00001 0.00000 -0.00259 -0.00259 -2.47537 D18 0.66731 0.00001 0.00000 -0.00180 -0.00180 0.66551 D19 -2.66396 0.00001 0.00000 -0.00036 -0.00036 -2.66432 D20 -0.06274 -0.00001 0.00000 -0.00132 -0.00132 -0.06405 D21 1.79677 -0.00002 0.00000 -0.00123 -0.00123 1.79554 D22 0.48656 0.00000 0.00000 -0.00070 -0.00070 0.48587 D23 3.08779 -0.00002 0.00000 -0.00165 -0.00165 3.08614 D24 -1.33589 -0.00002 0.00000 -0.00157 -0.00157 -1.33746 D25 -0.00302 0.00002 0.00000 0.00114 0.00114 -0.00188 D26 -2.54575 -0.00000 0.00000 0.00114 0.00114 -2.54460 D27 1.94340 -0.00002 0.00000 0.00089 0.00089 1.94429 D28 2.55370 -0.00000 0.00000 0.00025 0.00025 2.55395 D29 0.01097 -0.00002 0.00000 0.00026 0.00026 0.01122 D30 -1.78307 -0.00004 0.00000 0.00000 0.00000 -1.78306 D31 -1.94841 0.00003 0.00000 0.00112 0.00112 -1.94729 D32 1.79204 0.00001 0.00000 0.00113 0.00113 1.79317 D33 -0.00199 -0.00001 0.00000 0.00087 0.00087 -0.00112 D34 -2.60816 0.00000 0.00000 -0.00094 -0.00094 -2.60910 D35 -0.71155 0.00001 0.00000 -0.00096 -0.00096 -0.71251 D36 1.64428 -0.00000 0.00000 -0.00103 -0.00103 1.64325 D37 1.55933 -0.00001 0.00000 -0.00116 -0.00116 1.55817 D38 -2.82725 -0.00000 0.00000 -0.00119 -0.00119 -2.82844 D39 -0.47142 -0.00001 0.00000 -0.00126 -0.00126 -0.47268 D40 -0.64716 -0.00000 0.00000 -0.00095 -0.00095 -0.64811 D41 1.24945 0.00000 0.00000 -0.00097 -0.00097 1.24847 D42 -2.67791 -0.00001 0.00000 -0.00104 -0.00104 -2.67895 D43 0.71665 0.00000 0.00000 -0.00104 -0.00104 0.71560 D44 -1.63762 -0.00001 0.00000 -0.00111 -0.00111 -1.63874 D45 2.61380 -0.00001 0.00000 -0.00105 -0.00105 2.61275 D46 -1.24679 0.00000 0.00000 -0.00093 -0.00093 -1.24772 D47 2.68213 -0.00001 0.00000 -0.00100 -0.00100 2.68113 D48 0.65037 -0.00001 0.00000 -0.00094 -0.00094 0.64943 D49 2.82972 0.00000 0.00000 -0.00111 -0.00111 2.82862 D50 0.47545 -0.00001 0.00000 -0.00118 -0.00118 0.47428 D51 -1.55631 -0.00001 0.00000 -0.00111 -0.00111 -1.55742 D52 -3.13401 0.00000 0.00000 0.00021 0.00021 -3.13379 D53 -0.00971 0.00000 0.00000 0.00027 0.00027 -0.00944 D54 0.00910 -0.00001 0.00000 -0.00058 -0.00058 0.00852 D55 3.13339 -0.00001 0.00000 -0.00052 -0.00052 3.13287 D56 -3.13781 -0.00001 0.00000 -0.00041 -0.00041 -3.13822 D57 -0.01781 -0.00000 0.00000 -0.00036 -0.00036 -0.01817 D58 0.00228 0.00001 0.00000 0.00038 0.00038 0.00266 D59 3.12228 0.00001 0.00000 0.00043 0.00043 3.12271 D60 -0.01249 0.00001 0.00000 0.00035 0.00035 -0.01215 D61 3.13556 0.00000 0.00000 0.00014 0.00014 3.13570 D62 -3.13668 0.00001 0.00000 0.00029 0.00029 -3.13639 D63 0.01137 0.00000 0.00000 0.00009 0.00009 0.01146 D64 0.00441 0.00000 0.00000 0.00009 0.00009 0.00450 D65 -3.13483 -0.00000 0.00000 -0.00012 -0.00012 -3.13495 D66 3.13948 0.00001 0.00000 0.00030 0.00030 3.13977 D67 0.00024 0.00000 0.00000 0.00008 0.00008 0.00032 D68 0.00715 -0.00000 0.00000 -0.00030 -0.00030 0.00685 D69 -3.13763 -0.00000 0.00000 -0.00020 -0.00020 -3.13783 D70 -3.13680 -0.00000 0.00000 -0.00008 -0.00008 -3.13688 D71 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D72 -0.01046 0.00000 0.00000 0.00006 0.00006 -0.01040 D73 -3.13037 0.00000 0.00000 0.00001 0.00001 -3.13036 D74 3.13429 -0.00000 0.00000 -0.00003 -0.00003 3.13425 D75 0.01438 -0.00000 0.00000 -0.00009 -0.00009 0.01429 D76 -1.66508 0.00000 0.00000 0.00036 0.00036 -1.66472 D77 0.43472 -0.00000 0.00000 0.00031 0.00031 0.43503 D78 2.97570 0.00002 0.00000 0.00027 0.00027 2.97597 D79 1.33136 0.00000 0.00000 0.00028 0.00028 1.33164 D80 -2.85201 -0.00000 0.00000 0.00022 0.00022 -2.85179 D81 -0.31104 0.00002 0.00000 0.00018 0.00018 -0.31085 D82 2.99303 -0.00000 0.00000 -0.00037 -0.00037 2.99266 D83 -0.00631 0.00000 0.00000 -0.00014 -0.00014 -0.00645 D84 0.00197 -0.00001 0.00000 -0.00029 -0.00029 0.00167 D85 -2.99737 -0.00000 0.00000 -0.00007 -0.00007 -2.99743 D86 -1.28537 -0.00001 0.00000 0.00030 0.00030 -1.28507 D87 0.49241 -0.00002 0.00000 0.00003 0.00003 0.49243 D88 3.11810 0.00001 0.00000 0.00011 0.00011 3.11820 D89 1.27787 -0.00000 0.00000 0.00013 0.00013 1.27800 D90 -0.49138 0.00001 0.00000 -0.00022 -0.00022 -0.49160 D91 -3.12969 0.00001 0.00000 0.00027 0.00027 -3.12942 D92 -1.32443 0.00001 0.00000 0.00038 0.00038 -1.32405 D93 1.67990 0.00000 0.00000 0.00015 0.00015 1.68005 D94 0.30822 0.00000 0.00000 0.00035 0.00035 0.30857 D95 -2.97063 -0.00000 0.00000 0.00012 0.00012 -2.97050 D96 2.86252 0.00001 0.00000 -0.00003 -0.00003 2.86249 D97 -0.41633 0.00000 0.00000 -0.00026 -0.00026 -0.41658 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008971 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-2.937753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011475 -0.051964 -0.021873 2 8 0 -0.020378 -0.083806 1.192729 3 7 0 1.146226 -0.019787 -0.839065 4 6 0 0.787226 -0.117598 -2.209950 5 8 0 1.567262 -0.216104 -3.135401 6 6 0 -0.699919 -0.062852 -2.264962 7 1 0 -1.200939 -0.550500 -3.092086 8 6 0 -1.184255 -0.021500 -0.941899 9 1 0 -2.106213 -0.482468 -0.608687 10 6 0 2.486823 0.054785 -0.357140 11 6 0 2.850749 -0.609127 0.821486 12 6 0 4.162411 -0.520212 1.286373 13 6 0 5.119029 0.211314 0.581767 14 6 0 4.752977 0.863165 -0.596796 15 6 0 3.442575 0.794285 -1.066341 16 1 0 3.165132 1.292756 -1.986493 17 1 0 5.489031 1.433383 -1.157103 18 1 0 6.140805 0.271469 0.946247 19 1 0 4.435109 -1.033675 2.204407 20 1 0 2.110109 -1.173197 1.372702 21 6 0 -0.754038 2.710191 -0.873848 22 1 0 -0.257729 3.092974 0.007635 23 6 0 -1.954719 1.944607 -0.877691 24 1 0 -2.735863 1.930869 -0.129284 25 8 0 -2.386321 1.827201 -2.176865 26 6 0 -1.224546 1.903844 -2.902953 27 6 0 -0.287499 2.682447 -2.167582 28 1 0 0.660086 3.043309 -2.543927 29 1 0 -1.344927 1.842778 -3.976312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215052 0.000000 3 N 1.417431 2.343768 0.000000 4 C 2.330217 3.497369 1.420483 0.000000 5 O 3.494768 4.612028 2.342855 1.214338 0.000000 6 C 2.346385 3.523896 2.333086 1.489169 2.433363 7 H 3.330100 4.468911 3.296505 2.217740 2.788661 8 C 1.490902 2.432104 2.332750 2.346045 3.524225 9 H 2.217569 2.784733 3.293252 3.327035 4.466503 10 C 2.522953 2.950823 1.426539 2.520168 2.938997 11 C 3.035459 2.942304 2.451560 3.699909 4.178368 12 C 4.399101 4.206535 3.723611 4.876294 5.136084 13 C 5.172598 5.184002 4.225557 5.163950 5.158980 14 C 4.885489 5.184985 3.721149 4.392190 4.214038 15 C 3.706415 4.226876 2.446955 3.031543 2.969629 16 H 3.969740 4.706362 2.667460 2.773710 2.479887 17 H 5.809523 6.178766 4.590512 5.061718 4.691987 18 H 6.236379 6.176338 5.312060 6.226858 6.149380 19 H 5.068746 4.666595 4.594283 5.799378 6.116086 20 H 2.775450 2.399612 2.674198 3.962285 4.640441 21 C 2.984420 3.551819 3.326409 3.486697 4.366493 22 H 3.154702 3.398929 3.518135 4.039479 4.915207 23 C 2.914604 3.484648 3.670994 3.680471 4.708532 24 H 3.371269 3.630496 4.402212 4.575757 5.671253 25 O 3.716873 4.539141 4.204755 3.722196 4.552440 26 C 3.687458 4.709075 3.685180 2.934912 3.513176 27 C 3.486726 4.360642 3.335055 2.999513 3.574690 28 H 4.048761 4.919805 3.539131 3.181044 3.434615 29 H 4.583200 5.673195 4.417840 3.392519 3.664283 6 7 8 9 10 6 C 0.000000 7 H 1.083031 0.000000 8 C 1.409535 2.214367 0.000000 9 H 2.212914 2.644129 1.083295 0.000000 10 C 3.716039 4.630970 3.718142 4.631187 0.000000 11 C 4.736224 5.633441 4.442532 5.160708 1.400850 12 C 6.038494 6.923680 5.813841 6.548917 2.416475 13 C 6.483763 7.349799 6.489002 7.355449 2.799028 14 C 5.777054 6.608633 6.012691 6.989947 2.417926 15 C 4.396775 5.241595 4.699846 5.712145 1.401174 16 H 4.105342 4.866468 4.662147 5.730345 2.155798 17 H 6.462907 7.241246 6.833428 7.852322 3.399076 18 H 7.564333 8.419321 7.570168 8.426123 3.885531 19 H 6.876501 7.749279 6.519279 7.141864 3.397365 20 H 4.728818 5.593310 4.187675 4.709605 2.154578 21 C 3.102885 3.968930 2.766199 3.477321 4.221534 22 H 3.914009 4.875738 3.385265 4.071920 4.110501 23 C 2.743891 3.420130 2.112656 2.446632 4.854863 24 H 3.561055 4.158290 2.622895 2.539780 5.554103 25 O 2.534564 2.810022 2.527410 2.805747 5.495488 26 C 2.133110 2.461733 2.748510 3.425708 4.865639 27 C 2.777811 3.484397 3.101258 3.969201 4.228376 28 H 3.402304 4.084037 3.919330 4.881462 4.129199 29 H 2.641245 2.555458 3.564970 4.162598 5.565755 11 12 13 14 15 11 C 0.000000 12 C 1.394447 0.000000 13 C 2.423981 1.395249 0.000000 14 C 2.792425 2.410151 1.395677 0.000000 15 C 2.425637 2.789503 2.422109 1.393689 0.000000 16 H 3.405986 3.872088 3.403408 2.153382 1.082648 17 H 3.879070 3.398092 2.157318 1.086677 2.145848 18 H 3.408150 2.157890 1.086504 2.158044 3.406507 19 H 2.145439 1.086643 2.156549 3.397908 3.876126 20 H 1.081925 2.155408 3.405297 3.874331 3.405199 21 C 5.185221 6.266860 6.546459 5.815108 4.617284 22 H 4.902095 5.850463 6.127244 5.517658 4.486607 23 C 5.700989 6.941022 7.427801 6.800118 5.521740 24 H 6.210135 7.456412 8.072286 7.579003 6.351614 25 O 6.507896 7.771117 8.157906 7.375335 6.022974 26 C 6.065847 7.241948 7.432959 6.490929 5.136759 27 C 5.442204 6.479856 6.549501 5.584223 4.323348 28 H 5.428195 6.295726 6.137779 5.029523 3.870868 29 H 6.828938 7.975609 8.075920 7.040255 5.699776 16 17 18 19 20 16 H 0.000000 17 H 2.471471 0.000000 18 H 4.301002 2.489765 0.000000 19 H 4.958706 4.300799 2.489130 0.000000 20 H 4.298626 4.960976 4.302957 2.473222 0.000000 21 C 4.313583 6.378588 7.536510 7.100664 5.322690 22 H 4.351242 6.093940 7.055715 6.624029 5.066584 23 C 5.278942 7.466514 8.465438 7.694114 5.595337 24 H 6.219177 8.303781 9.094263 8.102931 5.947658 25 O 5.580368 7.950860 9.213361 8.597213 6.466815 26 C 4.525772 6.952801 8.469321 8.169813 6.234527 27 C 3.726217 5.995792 7.538689 7.431479 5.757441 28 H 3.106514 5.275780 7.064184 7.308849 5.934769 29 H 4.960095 7.403953 9.095976 8.937789 7.045944 21 22 23 24 25 21 C 0.000000 22 H 1.081600 0.000000 23 C 1.423997 2.232112 0.000000 24 H 2.255958 2.740508 1.081891 0.000000 25 O 2.267570 3.302292 1.374016 2.079787 0.000000 26 C 2.233572 3.289421 2.153254 3.158805 1.372151 27 C 1.375564 2.213818 2.233349 3.273227 2.266404 28 H 2.213568 2.712070 3.289482 4.312829 3.300644 29 H 3.275185 4.314722 3.159694 4.091709 2.079124 26 27 28 29 26 C 0.000000 27 C 1.423043 0.000000 28 H 2.231394 1.081561 0.000000 29 H 1.081813 2.257144 2.740999 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393337 1.382309 -0.419441 2 8 0 -0.027807 2.446873 -0.012386 3 7 0 -0.363772 0.191753 -0.555352 4 6 0 0.413213 -0.820314 -1.179680 5 8 0 0.003874 -1.912499 -1.517603 6 6 0 1.792510 -0.275242 -1.314068 7 1 0 2.414469 -0.646192 -2.119375 8 6 0 1.782153 1.056705 -0.852987 9 1 0 2.389224 1.855074 -1.262375 10 6 0 -1.726971 0.039114 -0.163686 11 6 0 -2.627281 1.101823 -0.313590 12 6 0 -3.954869 0.942142 0.082005 13 6 0 -4.398549 -0.269846 0.612054 14 6 0 -3.499273 -1.328161 0.750574 15 6 0 -2.166330 -1.178793 0.371996 16 1 0 -1.474338 -2.005470 0.471388 17 1 0 -3.832562 -2.278546 1.158683 18 1 0 -5.435761 -0.389593 0.912626 19 1 0 -4.645481 1.773240 -0.032562 20 1 0 -2.285187 2.044444 -0.719791 21 6 0 2.034409 0.153733 1.749486 22 1 0 1.372307 0.603850 2.476723 23 6 0 2.936655 0.861909 0.905562 24 1 0 3.381086 1.833530 1.075623 25 8 0 3.749738 -0.052720 0.280848 26 6 0 2.968161 -1.178846 0.219393 27 6 0 2.054024 -1.149451 1.309595 28 1 0 1.414320 -1.966857 1.613574 29 1 0 3.434749 -2.041479 -0.237203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530084 0.3038924 0.2792279 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5909513710 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001077 0.000087 0.000066 Ang= 0.12 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) = -820.469155494 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014978 0.000055898 -0.000013756 2 8 -0.000042163 -0.000003273 0.000022150 3 7 0.000022390 -0.000013294 -0.000052144 4 6 -0.000004180 -0.000014289 0.000016216 5 8 0.000020691 0.000017115 0.000024134 6 6 -0.000013898 0.000058752 -0.000055385 7 1 0.000014812 -0.000041659 0.000009384 8 6 -0.000007714 -0.000033544 0.000030631 9 1 -0.000002379 0.000002011 -0.000009983 10 6 -0.000012301 0.000027425 0.000006548 11 6 0.000022957 -0.000045914 0.000016062 12 6 0.000007264 0.000001760 -0.000000441 13 6 0.000001562 0.000007593 0.000006928 14 6 0.000002366 -0.000004791 0.000002446 15 6 -0.000025031 -0.000015998 0.000004361 16 1 -0.000011086 0.000000436 -0.000018413 17 1 0.000000364 0.000000236 -0.000000564 18 1 0.000001173 0.000000412 -0.000001092 19 1 0.000004057 -0.000000542 0.000000259 20 1 0.000028777 0.000007376 -0.000012965 21 6 -0.000018097 0.000020367 -0.000029965 22 1 -0.000001187 0.000001561 0.000000299 23 6 0.000044775 -0.000026886 0.000030799 24 1 0.000002532 -0.000001440 -0.000007484 25 8 -0.000015598 0.000042302 -0.000021431 26 6 -0.000013380 -0.000045670 0.000029876 27 6 0.000008868 -0.000002929 0.000022404 28 1 -0.000002393 0.000001863 0.000003522 29 1 0.000001797 0.000005124 -0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058752 RMS 0.000021481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120308 RMS 0.000020479 Search for a saddle point. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02421 0.00080 0.00560 0.01235 0.01457 Eigenvalues --- 0.01950 0.02000 0.02029 0.02180 0.02184 Eigenvalues --- 0.02193 0.02210 0.02212 0.02217 0.02221 Eigenvalues --- 0.02224 0.02254 0.02987 0.03156 0.03698 Eigenvalues --- 0.03718 0.04315 0.04498 0.04740 0.05339 Eigenvalues --- 0.06008 0.06675 0.07116 0.07628 0.08477 Eigenvalues --- 0.08965 0.09349 0.12977 0.14763 0.14901 Eigenvalues --- 0.15649 0.15824 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16596 0.21707 0.21988 Eigenvalues --- 0.22004 0.23515 0.24986 0.25007 0.25057 Eigenvalues --- 0.26443 0.30332 0.31822 0.34243 0.34788 Eigenvalues --- 0.35588 0.35595 0.35636 0.35942 0.35979 Eigenvalues --- 0.35997 0.36065 0.36142 0.36146 0.36190 Eigenvalues --- 0.36324 0.38428 0.41136 0.41690 0.41912 Eigenvalues --- 0.42240 0.42635 0.42722 0.44629 0.46705 Eigenvalues --- 0.47146 0.47241 0.48099 0.49377 1.00368 Eigenvalues --- 1.00694 Eigenvectors required to have negative eigenvalues: R10 R12 D26 D87 D90 1 0.55785 0.50713 -0.18488 -0.18320 0.17317 D22 D28 D9 D81 D6 1 -0.15442 0.14214 0.13925 0.12769 0.11727 RFO step: Lambda0=6.920299547D-08 Lambda=-3.87977401D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073518 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29612 0.00002 0.00000 0.00002 0.00002 2.29613 R2 2.67856 0.00006 0.00000 0.00007 0.00007 2.67862 R3 2.81740 -0.00000 0.00000 -0.00000 -0.00000 2.81739 R4 2.68432 -0.00004 0.00000 -0.00010 -0.00010 2.68422 R5 2.69577 0.00002 0.00000 -0.00000 -0.00000 2.69576 R6 2.29477 -0.00001 0.00000 -0.00000 -0.00000 2.29476 R7 2.81412 -0.00001 0.00000 -0.00000 -0.00000 2.81412 R8 2.04663 0.00000 0.00000 0.00001 0.00001 2.04664 R9 2.66363 0.00002 0.00000 -0.00009 -0.00009 2.66354 R10 4.03099 -0.00001 0.00000 0.00102 0.00102 4.03202 R11 2.04713 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R12 3.99234 -0.00000 0.00000 0.00105 0.00105 3.99339 R13 2.64722 0.00004 0.00000 0.00005 0.00005 2.64728 R14 2.64783 -0.00002 0.00000 -0.00006 -0.00006 2.64777 R15 2.63512 0.00001 0.00000 0.00002 0.00002 2.63515 R16 2.04454 -0.00003 0.00000 -0.00005 -0.00005 2.04450 R17 2.63664 -0.00000 0.00000 0.00000 0.00000 2.63664 R18 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R19 2.63745 -0.00000 0.00000 -0.00000 -0.00000 2.63745 R20 2.05319 0.00000 0.00000 0.00000 0.00000 2.05320 R21 2.63369 0.00001 0.00000 0.00001 0.00001 2.63370 R22 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R23 2.04591 0.00002 0.00000 0.00005 0.00005 2.04596 R24 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R25 2.69096 -0.00001 0.00000 -0.00014 -0.00014 2.69083 R26 2.59944 -0.00002 0.00000 0.00004 0.00004 2.59948 R27 2.04448 -0.00001 0.00000 -0.00002 -0.00002 2.04445 R28 2.59651 0.00001 0.00000 -0.00002 -0.00002 2.59649 R29 2.59299 -0.00001 0.00000 -0.00007 -0.00007 2.59292 R30 2.68916 0.00001 0.00000 -0.00010 -0.00010 2.68906 R31 2.04433 0.00000 0.00000 -0.00000 -0.00000 2.04433 R32 2.04385 -0.00000 0.00000 -0.00001 -0.00001 2.04385 A1 2.19308 0.00005 0.00000 0.00012 0.00012 2.19321 A2 2.22892 -0.00004 0.00000 -0.00007 -0.00007 2.22885 A3 1.86110 -0.00001 0.00000 -0.00005 -0.00005 1.86106 A4 1.92668 -0.00001 0.00000 0.00002 0.00002 1.92670 A5 2.18215 0.00012 0.00000 0.00032 0.00032 2.18246 A6 2.17382 -0.00011 0.00000 -0.00032 -0.00032 2.17350 A7 2.18797 -0.00005 0.00000 -0.00018 -0.00018 2.18780 A8 1.86033 0.00002 0.00000 0.00006 0.00006 1.86039 A9 2.23484 0.00003 0.00000 0.00012 0.00012 2.23496 A10 2.06422 -0.00000 0.00000 -0.00001 -0.00001 2.06421 A11 1.88552 -0.00001 0.00000 -0.00004 -0.00004 1.88548 A12 1.86560 0.00000 0.00000 -0.00011 -0.00011 1.86549 A13 2.17865 0.00000 0.00000 0.00006 0.00006 2.17872 A14 1.64380 0.00002 0.00000 0.00011 0.00011 1.64391 A15 1.74080 -0.00001 0.00000 -0.00004 -0.00004 1.74075 A16 1.88425 0.00000 0.00000 0.00007 0.00007 1.88432 A17 2.06118 0.00000 0.00000 0.00013 0.00013 2.06131 A18 1.86203 -0.00001 0.00000 -0.00025 -0.00025 1.86178 A19 2.17569 -0.00000 0.00000 0.00008 0.00008 2.17578 A20 1.75294 -0.00000 0.00000 -0.00002 -0.00002 1.75292 A21 1.64715 0.00001 0.00000 -0.00022 -0.00022 1.64694 A22 2.09856 0.00012 0.00000 0.00033 0.00033 2.09889 A23 2.09164 -0.00011 0.00000 -0.00032 -0.00032 2.09132 A24 2.09299 -0.00001 0.00000 -0.00001 -0.00001 2.09298 A25 2.08822 -0.00000 0.00000 -0.00001 -0.00001 2.08821 A26 2.09198 0.00001 0.00000 0.00004 0.00004 2.09201 A27 2.10286 -0.00001 0.00000 -0.00002 -0.00002 2.10283 A28 2.10597 0.00000 0.00000 -0.00001 -0.00001 2.10597 A29 2.08011 0.00000 0.00000 0.00002 0.00002 2.08014 A30 2.09708 -0.00000 0.00000 -0.00002 -0.00002 2.09706 A31 2.08460 -0.00000 0.00000 0.00000 0.00000 2.08461 A32 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A33 2.09910 0.00000 0.00000 -0.00001 -0.00001 2.09909 A34 2.10368 0.00000 0.00000 -0.00001 -0.00001 2.10367 A35 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A36 2.08184 -0.00000 0.00000 0.00001 0.00001 2.08185 A37 2.09082 0.00001 0.00000 0.00002 0.00002 2.09085 A38 2.09252 -0.00001 0.00000 -0.00007 -0.00007 2.09245 A39 2.09964 0.00000 0.00000 0.00005 0.00005 2.09969 A40 2.18876 -0.00000 0.00000 -0.00000 -0.00000 2.18875 A41 2.23700 -0.00000 0.00000 -0.00001 -0.00001 2.23699 A42 1.84688 0.00000 0.00000 0.00001 0.00001 1.84689 A43 1.76493 0.00001 0.00000 0.00001 0.00001 1.76494 A44 1.84681 -0.00000 0.00000 -0.00010 -0.00010 1.84670 A45 1.57709 0.00000 0.00000 -0.00007 -0.00007 1.57703 A46 2.23160 -0.00000 0.00000 0.00010 0.00010 2.23170 A47 1.88951 -0.00000 0.00000 0.00001 0.00001 1.88952 A48 2.01108 -0.00000 0.00000 -0.00003 -0.00003 2.01105 A49 1.80247 -0.00001 0.00000 0.00005 0.00005 1.80252 A50 1.56927 0.00001 0.00000 -0.00002 -0.00002 1.56925 A51 1.75987 0.00000 0.00000 -0.00012 -0.00012 1.75975 A52 1.84635 -0.00000 0.00000 -0.00009 -0.00009 1.84626 A53 1.89087 -0.00000 0.00000 0.00003 0.00003 1.89090 A54 2.01269 0.00000 0.00000 0.00004 0.00004 2.01274 A55 2.23557 -0.00000 0.00000 0.00006 0.00006 2.23563 A56 1.84806 0.00000 0.00000 0.00001 0.00001 1.84806 A57 2.23659 -0.00000 0.00000 -0.00000 -0.00000 2.23659 A58 2.18910 0.00000 0.00000 0.00002 0.00002 2.18912 D1 3.04361 0.00000 0.00000 0.00030 0.00030 3.04391 D2 -0.06393 -0.00000 0.00000 -0.00020 -0.00020 -0.06413 D3 -0.11013 0.00001 0.00000 0.00055 0.00055 -0.10958 D4 3.06552 0.00001 0.00000 0.00005 0.00005 3.06557 D5 -3.08678 -0.00000 0.00000 -0.00011 -0.00011 -3.08689 D6 -0.49864 0.00000 0.00000 0.00035 0.00035 -0.49829 D7 1.32516 0.00000 0.00000 -0.00001 -0.00001 1.32515 D8 0.06729 -0.00001 0.00000 -0.00037 -0.00037 0.06692 D9 2.65543 -0.00001 0.00000 0.00010 0.00010 2.65553 D10 -1.80396 -0.00001 0.00000 -0.00026 -0.00026 -1.80422 D11 -3.04089 -0.00001 0.00000 -0.00056 -0.00056 -3.04145 D12 0.10900 -0.00001 0.00000 -0.00051 -0.00051 0.10849 D13 0.06684 0.00000 0.00000 -0.00005 -0.00005 0.06680 D14 -3.06645 0.00000 0.00000 0.00000 0.00000 -3.06645 D15 0.62746 0.00003 0.00000 0.00147 0.00147 0.62894 D16 -2.51485 0.00001 0.00000 0.00081 0.00081 -2.51404 D17 -2.47537 0.00002 0.00000 0.00090 0.00090 -2.47447 D18 0.66551 -0.00000 0.00000 0.00023 0.00023 0.66574 D19 -2.66432 0.00001 0.00000 0.00022 0.00022 -2.66410 D20 -0.06405 0.00000 0.00000 0.00027 0.00027 -0.06379 D21 1.79554 -0.00001 0.00000 0.00015 0.00015 1.79569 D22 0.48587 0.00001 0.00000 0.00027 0.00027 0.48614 D23 3.08614 0.00001 0.00000 0.00032 0.00032 3.08645 D24 -1.33746 -0.00000 0.00000 0.00021 0.00021 -1.33725 D25 -0.00188 0.00000 0.00000 0.00006 0.00006 -0.00182 D26 -2.54460 -0.00000 0.00000 -0.00047 -0.00047 -2.54507 D27 1.94429 -0.00001 0.00000 -0.00021 -0.00021 1.94409 D28 2.55395 -0.00001 0.00000 0.00008 0.00008 2.55403 D29 0.01122 -0.00001 0.00000 -0.00045 -0.00045 0.01078 D30 -1.78306 -0.00002 0.00000 -0.00018 -0.00018 -1.78325 D31 -1.94729 0.00001 0.00000 0.00021 0.00021 -1.94708 D32 1.79317 0.00000 0.00000 -0.00032 -0.00032 1.79285 D33 -0.00112 -0.00000 0.00000 -0.00006 -0.00006 -0.00117 D34 -2.60910 0.00001 0.00000 0.00015 0.00015 -2.60895 D35 -0.71251 0.00001 0.00000 0.00017 0.00017 -0.71234 D36 1.64325 0.00000 0.00000 0.00012 0.00012 1.64337 D37 1.55817 0.00000 0.00000 0.00014 0.00014 1.55831 D38 -2.82844 0.00000 0.00000 0.00017 0.00017 -2.82827 D39 -0.47268 -0.00000 0.00000 0.00012 0.00012 -0.47256 D40 -0.64811 -0.00000 0.00000 0.00006 0.00006 -0.64805 D41 1.24847 -0.00000 0.00000 0.00008 0.00008 1.24855 D42 -2.67895 -0.00001 0.00000 0.00003 0.00003 -2.67892 D43 0.71560 0.00000 0.00000 0.00004 0.00004 0.71564 D44 -1.63874 -0.00000 0.00000 -0.00003 -0.00003 -1.63877 D45 2.61275 0.00000 0.00000 0.00004 0.00004 2.61279 D46 -1.24772 0.00000 0.00000 0.00005 0.00005 -1.24767 D47 2.68113 -0.00000 0.00000 -0.00002 -0.00002 2.68111 D48 0.64943 0.00000 0.00000 0.00005 0.00005 0.64948 D49 2.82862 0.00000 0.00000 0.00003 0.00003 2.82864 D50 0.47428 0.00000 0.00000 -0.00004 -0.00004 0.47424 D51 -1.55742 0.00000 0.00000 0.00003 0.00003 -1.55739 D52 -3.13379 -0.00001 0.00000 -0.00027 -0.00027 -3.13407 D53 -0.00944 -0.00001 0.00000 -0.00027 -0.00027 -0.00971 D54 0.00852 0.00001 0.00000 0.00039 0.00039 0.00891 D55 3.13287 0.00001 0.00000 0.00039 0.00039 3.13326 D56 -3.13822 0.00001 0.00000 0.00031 0.00031 -3.13792 D57 -0.01817 0.00001 0.00000 0.00026 0.00026 -0.01791 D58 0.00266 -0.00001 0.00000 -0.00035 -0.00035 0.00230 D59 3.12271 -0.00001 0.00000 -0.00040 -0.00040 3.12231 D60 -0.01215 -0.00000 0.00000 -0.00014 -0.00014 -0.01229 D61 3.13570 -0.00000 0.00000 -0.00009 -0.00009 3.13562 D62 -3.13639 -0.00000 0.00000 -0.00015 -0.00015 -3.13653 D63 0.01146 -0.00000 0.00000 -0.00009 -0.00009 0.01137 D64 0.00450 -0.00000 0.00000 -0.00014 -0.00014 0.00436 D65 -3.13495 0.00000 0.00000 0.00006 0.00006 -3.13489 D66 3.13977 -0.00001 0.00000 -0.00020 -0.00020 3.13958 D67 0.00032 -0.00000 0.00000 0.00001 0.00001 0.00033 D68 0.00685 0.00001 0.00000 0.00018 0.00018 0.00703 D69 -3.13783 0.00001 0.00000 0.00022 0.00022 -3.13761 D70 -3.13688 -0.00000 0.00000 -0.00003 -0.00003 -3.13691 D71 0.00162 0.00000 0.00000 0.00002 0.00002 0.00164 D72 -0.01040 0.00000 0.00000 0.00007 0.00007 -0.01033 D73 -3.13036 0.00000 0.00000 0.00012 0.00012 -3.13024 D74 3.13425 0.00000 0.00000 0.00003 0.00003 3.13428 D75 0.01429 0.00000 0.00000 0.00008 0.00008 0.01436 D76 -1.66472 -0.00000 0.00000 -0.00001 -0.00001 -1.66473 D77 0.43503 0.00001 0.00000 -0.00008 -0.00008 0.43495 D78 2.97597 -0.00001 0.00000 0.00006 0.00006 2.97603 D79 1.33164 -0.00001 0.00000 -0.00009 -0.00009 1.33155 D80 -2.85179 0.00000 0.00000 -0.00016 -0.00016 -2.85196 D81 -0.31085 -0.00001 0.00000 -0.00002 -0.00002 -0.31088 D82 2.99266 0.00000 0.00000 0.00008 0.00008 2.99274 D83 -0.00645 -0.00000 0.00000 -0.00008 -0.00008 -0.00653 D84 0.00167 0.00001 0.00000 0.00017 0.00017 0.00184 D85 -2.99743 0.00000 0.00000 0.00000 0.00000 -2.99743 D86 -1.28507 0.00001 0.00000 -0.00011 -0.00011 -1.28517 D87 0.49243 0.00002 0.00000 -0.00012 -0.00012 0.49231 D88 3.11820 0.00001 0.00000 0.00004 0.00004 3.11825 D89 1.27800 -0.00000 0.00000 0.00010 0.00010 1.27809 D90 -0.49160 -0.00001 0.00000 0.00023 0.00023 -0.49137 D91 -3.12942 0.00000 0.00000 -0.00001 -0.00001 -3.12943 D92 -1.32405 -0.00001 0.00000 -0.00020 -0.00020 -1.32425 D93 1.68005 -0.00001 0.00000 -0.00004 -0.00004 1.68001 D94 0.30857 0.00001 0.00000 -0.00025 -0.00025 0.30832 D95 -2.97050 0.00001 0.00000 -0.00010 -0.00010 -2.97060 D96 2.86249 -0.00001 0.00000 0.00001 0.00001 2.86251 D97 -0.41658 -0.00000 0.00000 0.00017 0.00017 -0.41641 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.593871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012004 -0.051641 -0.021397 2 8 0 -0.021441 -0.083078 1.193220 3 7 0 1.145986 -0.019973 -0.838261 4 6 0 0.787407 -0.117762 -2.209201 5 8 0 1.567884 -0.216088 -3.134296 6 6 0 -0.699724 -0.063187 -2.264729 7 1 0 -1.200406 -0.551039 -3.091942 8 6 0 -1.184446 -0.021592 -0.941866 9 1 0 -2.106640 -0.482198 -0.608830 10 6 0 2.486589 0.054710 -0.356377 11 6 0 2.851309 -0.609948 0.821617 12 6 0 4.163177 -0.520915 1.285936 13 6 0 5.119237 0.211318 0.581302 14 6 0 4.752467 0.863616 -0.596791 15 6 0 3.441846 0.794648 -1.065725 16 1 0 3.163808 1.293369 -1.985595 17 1 0 5.488134 1.434213 -1.157221 18 1 0 6.141186 0.271520 0.945292 19 1 0 4.436504 -1.034873 2.203508 20 1 0 2.111168 -1.174671 1.372786 21 6 0 -0.754262 2.710562 -0.874205 22 1 0 -0.258163 3.093477 0.007339 23 6 0 -1.954945 1.945119 -0.878224 24 1 0 -2.736309 1.931472 -0.130063 25 8 0 -2.386171 1.827420 -2.177483 26 6 0 -1.224257 1.903933 -2.903298 27 6 0 -0.287301 2.682434 -2.167802 28 1 0 0.660434 3.043115 -2.543934 29 1 0 -1.344336 1.842626 -3.976675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215061 0.000000 3 N 1.417467 2.343883 0.000000 4 C 2.330218 3.497415 1.420429 0.000000 5 O 3.494742 4.612054 2.342698 1.214336 0.000000 6 C 2.346407 3.523900 2.333093 1.489168 2.433428 7 H 3.330156 4.468955 3.296462 2.217738 2.788801 8 C 1.490900 2.432067 2.332735 2.345973 3.524187 9 H 2.217647 2.784733 3.293307 3.327087 4.466645 10 C 2.523190 2.951348 1.426536 2.519905 2.938398 11 C 3.036601 2.944211 2.451814 3.699702 4.177505 12 C 4.400167 4.208483 3.723788 4.875893 5.134872 13 C 5.173203 5.185334 4.225562 5.163327 5.157562 14 C 4.885587 5.185612 3.720986 4.391431 4.212631 15 C 3.706198 4.227008 2.446695 3.030854 2.968553 16 H 3.968993 4.705878 2.666992 2.772827 2.478900 17 H 5.809421 6.179172 4.590277 5.060842 4.690488 18 H 6.237040 6.177797 5.312066 6.226180 6.147836 19 H 5.070125 4.669033 4.594550 5.799052 6.114862 20 H 2.777194 2.402466 2.674627 3.962326 4.639808 21 C 2.984626 3.551858 3.326869 3.486886 4.366423 22 H 3.154867 3.398949 3.518558 4.039594 4.915031 23 C 2.914827 3.484666 3.671370 3.680689 4.708609 24 H 3.371407 3.630426 4.402488 4.575888 5.671288 25 O 3.717021 4.539118 4.205058 3.722410 4.552577 26 C 3.687706 4.709187 3.685627 2.935271 3.513389 27 C 3.486833 4.360643 3.335416 2.999635 3.574528 28 H 4.048811 4.919792 3.539433 3.181086 3.434297 29 H 4.583402 5.673288 4.418215 3.392847 3.664550 6 7 8 9 10 6 C 0.000000 7 H 1.083034 0.000000 8 C 1.409486 2.214361 0.000000 9 H 2.212913 2.644209 1.083288 0.000000 10 C 3.715952 4.630785 3.718214 4.631388 0.000000 11 C 4.736488 5.633454 4.443349 5.161759 1.400878 12 C 6.038588 6.923492 5.814593 6.549980 2.416502 13 C 6.483483 7.349271 6.489276 7.355996 2.799036 14 C 5.776449 6.607853 6.012454 6.989901 2.417919 15 C 4.396146 5.240890 4.699379 5.711811 1.401142 16 H 4.104271 4.865409 4.661095 5.729376 2.155749 17 H 6.462072 7.240230 6.832940 7.852003 3.399067 18 H 7.564014 8.418719 7.570479 8.426744 3.885541 19 H 6.876783 7.749234 6.520367 7.143348 3.397406 20 H 4.729485 5.593677 4.189066 4.711287 2.154605 21 C 3.103258 3.969313 2.766641 3.477509 4.221944 22 H 3.914306 4.876050 3.385652 4.072098 4.110968 23 C 2.744315 3.420626 2.113213 2.446927 4.855223 24 H 3.561339 4.158676 2.623311 2.539981 5.554468 25 O 2.534977 2.810577 2.527793 2.805913 5.495700 26 C 2.133651 2.462325 2.748899 3.425902 4.865882 27 C 2.778115 3.484702 3.101539 3.969293 4.228554 28 H 3.402513 4.084236 3.919519 4.881512 4.129263 29 H 2.641667 2.555993 3.565240 4.162726 5.565895 11 12 13 14 15 11 C 0.000000 12 C 1.394459 0.000000 13 C 2.423990 1.395251 0.000000 14 C 2.792431 2.410156 1.395677 0.000000 15 C 2.425630 2.789504 2.422108 1.393694 0.000000 16 H 3.405981 3.872116 3.403453 2.153439 1.082677 17 H 3.879077 3.398095 2.157317 1.086678 2.145859 18 H 3.408162 2.157895 1.086505 2.158040 3.406506 19 H 2.145466 1.086646 2.156541 3.397907 3.876128 20 H 1.081900 2.155384 3.405274 3.874314 3.405180 21 C 5.186689 6.268162 6.546962 5.814829 4.616788 22 H 4.903797 5.852084 6.128026 5.517578 4.486217 23 C 5.702447 6.942357 7.428346 6.799869 5.521240 24 H 6.211762 7.458027 8.073077 7.578913 6.351176 25 O 6.508960 7.771995 8.158052 7.374798 6.022325 26 C 6.066698 7.242514 7.432852 6.490259 5.136118 27 C 5.443095 6.480471 6.549400 5.583497 4.322598 28 H 5.428787 6.295984 6.137352 5.028550 3.870008 29 H 6.829507 7.975845 8.075524 7.039395 5.699073 16 17 18 19 20 16 H 0.000000 17 H 2.471544 0.000000 18 H 4.301053 2.489757 0.000000 19 H 4.958735 4.300792 2.489118 0.000000 20 H 4.298604 4.960958 4.302936 2.473222 0.000000 21 C 4.312180 6.377827 7.537022 7.102440 5.324913 22 H 4.349950 6.093380 7.056547 6.626185 5.069050 23 C 5.277564 7.465808 8.466019 7.695975 5.597625 24 H 6.217842 8.303240 9.095149 8.105183 5.950186 25 O 5.578915 7.949857 9.213488 8.598528 6.468618 26 C 4.524388 6.951663 8.469130 8.170695 6.236005 27 C 3.724629 5.994580 7.538522 7.432433 5.758965 28 H 3.104873 5.274299 7.063644 7.309370 5.935911 29 H 4.958775 7.402620 9.095448 8.938276 7.047079 21 22 23 24 25 21 C 0.000000 22 H 1.081600 0.000000 23 C 1.423924 2.232043 0.000000 24 H 2.255935 2.740501 1.081879 0.000000 25 O 2.267509 3.302236 1.374003 2.079749 0.000000 26 C 2.233554 3.289401 2.153259 3.158780 1.372116 27 C 1.375586 2.213830 2.233312 3.273219 2.266362 28 H 2.213583 2.712074 3.289436 4.312817 3.300606 29 H 3.275182 4.314715 3.159707 4.091688 2.079120 26 27 28 29 26 C 0.000000 27 C 1.422991 0.000000 28 H 2.231354 1.081558 0.000000 29 H 1.081812 2.257127 2.740990 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393670 1.382964 -0.418417 2 8 0 -0.026879 2.447424 -0.010450 3 7 0 -0.363932 0.192779 -0.555207 4 6 0 0.412660 -0.819177 -1.180081 5 8 0 0.002830 -1.911116 -1.518194 6 6 0 1.792062 -0.274415 -1.314644 7 1 0 2.413632 -0.645092 -2.120381 8 6 0 1.782200 1.057206 -0.852757 9 1 0 2.389588 1.855638 -1.261535 10 6 0 -1.727060 0.039844 -0.163417 11 6 0 -2.628081 1.101959 -0.313522 12 6 0 -3.955593 0.941441 0.082031 13 6 0 -4.398521 -0.270830 0.612068 14 6 0 -3.498621 -1.328631 0.750463 15 6 0 -2.165748 -1.178399 0.371965 16 1 0 -1.473232 -2.004703 0.471134 17 1 0 -3.831376 -2.279291 1.158369 18 1 0 -5.435681 -0.391258 0.912551 19 1 0 -4.646758 1.772073 -0.032600 20 1 0 -2.286631 2.044741 -0.719826 21 6 0 2.034969 0.152422 1.749507 22 1 0 1.373123 0.602250 2.477155 23 6 0 2.937229 0.860861 0.905943 24 1 0 3.381965 1.832252 1.076444 25 8 0 3.749892 -0.053573 0.280423 26 6 0 2.968075 -1.179461 0.218441 27 6 0 2.054044 -1.150475 1.308676 28 1 0 1.414125 -1.967873 1.612208 29 1 0 3.434313 -2.041918 -0.238842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530118 0.3038716 0.2792135 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5634799978 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000303 -0.000046 0.000020 Ang= -0.04 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) = -820.469155629 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011020 0.000018011 0.000007140 2 8 0.000014157 -0.000004240 -0.000004266 3 7 -0.000004678 -0.000000668 0.000005865 4 6 0.000001155 -0.000006350 0.000010630 5 8 -0.000004608 -0.000001672 -0.000014855 6 6 -0.000017642 0.000019133 0.000003021 7 1 0.000005850 -0.000016280 0.000003792 8 6 0.000017959 -0.000044442 -0.000022023 9 1 -0.000002965 0.000007672 -0.000004782 10 6 0.000001253 -0.000005962 -0.000003438 11 6 -0.000002539 0.000002742 -0.000009181 12 6 -0.000002532 0.000001856 0.000001394 13 6 0.000000810 -0.000001494 -0.000003196 14 6 0.000001226 0.000000338 0.000000990 15 6 0.000006280 0.000016589 0.000003859 16 1 0.000004626 -0.000000943 0.000008144 17 1 0.000000018 0.000001661 0.000001190 18 1 -0.000000550 0.000001141 0.000000766 19 1 0.000000192 0.000000446 -0.000000497 20 1 -0.000007170 -0.000001394 0.000002717 21 6 -0.000010671 -0.000010523 0.000003319 22 1 -0.000000140 0.000000309 0.000000465 23 6 0.000007728 0.000036654 0.000020753 24 1 0.000001253 -0.000005627 0.000000278 25 8 0.000010714 -0.000007327 -0.000012062 26 6 -0.000013654 0.000008355 0.000009943 27 6 0.000005085 -0.000009360 -0.000011247 28 1 -0.000001679 0.000002334 0.000001657 29 1 0.000001541 -0.000000956 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044442 RMS 0.000010029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040889 RMS 0.000007442 Search for a saddle point. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03667 0.00156 0.00506 0.01239 0.01434 Eigenvalues --- 0.01885 0.01982 0.02083 0.02172 0.02183 Eigenvalues --- 0.02193 0.02209 0.02212 0.02216 0.02221 Eigenvalues --- 0.02242 0.02260 0.02764 0.03035 0.03669 Eigenvalues --- 0.03706 0.04276 0.04502 0.04683 0.05305 Eigenvalues --- 0.05974 0.06674 0.07098 0.07625 0.08418 Eigenvalues --- 0.08902 0.09329 0.12987 0.14762 0.14902 Eigenvalues --- 0.15649 0.15821 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16599 0.21705 0.21986 Eigenvalues --- 0.22005 0.23519 0.24989 0.25006 0.25082 Eigenvalues --- 0.28319 0.30308 0.31858 0.34243 0.34787 Eigenvalues --- 0.35588 0.35595 0.35637 0.35954 0.35982 Eigenvalues --- 0.36017 0.36073 0.36141 0.36145 0.36190 Eigenvalues --- 0.36327 0.38417 0.41148 0.41703 0.41961 Eigenvalues --- 0.42280 0.42635 0.42754 0.44583 0.46735 Eigenvalues --- 0.47151 0.47241 0.48162 0.49392 1.00367 Eigenvalues --- 1.00688 Eigenvectors required to have negative eigenvalues: R10 R12 D26 D90 D87 1 0.54311 0.51960 -0.19163 0.17261 -0.16905 D9 D15 D28 D6 D94 1 0.13410 0.12616 0.12436 0.11969 -0.11702 RFO step: Lambda0=1.979211003D-08 Lambda=-2.70472343D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319978 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29613 -0.00000 0.00000 -0.00005 -0.00005 2.29608 R2 2.67862 -0.00001 0.00000 -0.00013 -0.00013 2.67849 R3 2.81739 -0.00001 0.00000 -0.00002 -0.00002 2.81737 R4 2.68422 0.00001 0.00000 -0.00010 -0.00010 2.68413 R5 2.69576 0.00000 0.00000 -0.00003 -0.00003 2.69573 R6 2.29476 0.00001 0.00000 0.00000 0.00000 2.29477 R7 2.81412 0.00000 0.00000 0.00026 0.00026 2.81438 R8 2.04664 0.00000 0.00000 0.00004 0.00004 2.04668 R9 2.66354 -0.00002 0.00000 0.00024 0.00024 2.66378 R10 4.03202 0.00000 0.00000 -0.00175 -0.00175 4.03026 R11 2.04712 -0.00000 0.00000 0.00001 0.00001 2.04712 R12 3.99339 0.00001 0.00000 -0.00139 -0.00139 3.99201 R13 2.64728 -0.00001 0.00000 -0.00013 -0.00013 2.64715 R14 2.64777 0.00001 0.00000 -0.00004 -0.00004 2.64773 R15 2.63515 -0.00000 0.00000 -0.00001 -0.00001 2.63514 R16 2.04450 0.00001 0.00000 0.00012 0.00012 2.04462 R17 2.63664 -0.00000 0.00000 0.00004 0.00004 2.63668 R18 2.05346 -0.00000 0.00000 -0.00001 -0.00001 2.05346 R19 2.63745 -0.00000 0.00000 0.00002 0.00002 2.63747 R20 2.05320 -0.00000 0.00000 0.00001 0.00001 2.05320 R21 2.63370 0.00000 0.00000 0.00003 0.00003 2.63373 R22 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R23 2.04596 -0.00001 0.00000 0.00001 0.00001 2.04597 R24 2.04393 0.00000 0.00000 0.00002 0.00002 2.04394 R25 2.69083 -0.00001 0.00000 0.00016 0.00016 2.69099 R26 2.59948 0.00001 0.00000 -0.00008 -0.00008 2.59940 R27 2.04445 -0.00000 0.00000 0.00001 0.00001 2.04447 R28 2.59649 0.00001 0.00000 0.00013 0.00013 2.59662 R29 2.59292 -0.00001 0.00000 0.00000 0.00000 2.59293 R30 2.68906 -0.00000 0.00000 0.00020 0.00020 2.68926 R31 2.04433 0.00000 0.00000 0.00002 0.00002 2.04434 R32 2.04385 -0.00000 0.00000 -0.00000 -0.00000 2.04384 A1 2.19321 -0.00002 0.00000 -0.00029 -0.00029 2.19292 A2 2.22885 0.00002 0.00000 0.00041 0.00041 2.22926 A3 1.86106 0.00000 0.00000 -0.00011 -0.00011 1.86094 A4 1.92670 -0.00000 0.00000 0.00028 0.00028 1.92698 A5 2.18246 -0.00004 0.00000 -0.00060 -0.00060 2.18187 A6 2.17350 0.00004 0.00000 0.00032 0.00032 2.17382 A7 2.18780 0.00002 0.00000 0.00006 0.00006 2.18786 A8 1.86039 -0.00001 0.00000 -0.00008 -0.00008 1.86031 A9 2.23496 -0.00001 0.00000 0.00002 0.00002 2.23498 A10 2.06421 -0.00000 0.00000 -0.00027 -0.00027 2.06394 A11 1.88548 0.00000 0.00000 -0.00013 -0.00013 1.88535 A12 1.86549 -0.00000 0.00000 0.00062 0.00062 1.86612 A13 2.17872 -0.00000 0.00000 -0.00031 -0.00031 2.17841 A14 1.64391 0.00001 0.00000 0.00054 0.00054 1.64445 A15 1.74075 0.00000 0.00000 0.00004 0.00004 1.74080 A16 1.88432 0.00000 0.00000 0.00010 0.00010 1.88442 A17 2.06131 0.00000 0.00000 0.00008 0.00008 2.06139 A18 1.86178 -0.00001 0.00000 -0.00005 -0.00005 1.86173 A19 2.17578 -0.00000 0.00000 -0.00022 -0.00022 2.17556 A20 1.75292 0.00000 0.00000 0.00002 0.00002 1.75294 A21 1.64694 0.00000 0.00000 0.00007 0.00007 1.64701 A22 2.09889 -0.00004 0.00000 -0.00049 -0.00049 2.09840 A23 2.09132 0.00004 0.00000 0.00037 0.00037 2.09169 A24 2.09298 -0.00000 0.00000 0.00012 0.00012 2.09310 A25 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A26 2.09201 -0.00000 0.00000 -0.00011 -0.00011 2.09191 A27 2.10283 0.00000 0.00000 0.00010 0.00010 2.10294 A28 2.10597 0.00000 0.00000 -0.00011 -0.00011 2.10586 A29 2.08014 -0.00000 0.00000 0.00011 0.00011 2.08025 A30 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A31 2.08461 0.00000 0.00000 0.00012 0.00012 2.08473 A32 2.09948 -0.00000 0.00000 -0.00007 -0.00007 2.09942 A33 2.09909 0.00000 0.00000 -0.00006 -0.00006 2.09904 A34 2.10367 -0.00000 0.00000 -0.00009 -0.00009 2.10358 A35 2.09766 -0.00000 0.00000 -0.00002 -0.00002 2.09765 A36 2.08185 0.00000 0.00000 0.00011 0.00011 2.08196 A37 2.09085 -0.00000 0.00000 -0.00004 -0.00004 2.09080 A38 2.09245 0.00000 0.00000 -0.00003 -0.00003 2.09241 A39 2.09969 -0.00000 0.00000 0.00008 0.00008 2.09977 A40 2.18875 0.00000 0.00000 0.00001 0.00001 2.18876 A41 2.23699 -0.00000 0.00000 0.00001 0.00001 2.23700 A42 1.84689 -0.00000 0.00000 -0.00003 -0.00003 1.84685 A43 1.76494 -0.00000 0.00000 0.00058 0.00058 1.76552 A44 1.84670 0.00000 0.00000 -0.00006 -0.00006 1.84664 A45 1.57703 -0.00001 0.00000 -0.00010 -0.00010 1.57693 A46 2.23170 0.00000 0.00000 -0.00015 -0.00015 2.23154 A47 1.88952 -0.00000 0.00000 -0.00011 -0.00011 1.88941 A48 2.01105 0.00000 0.00000 0.00001 0.00001 2.01106 A49 1.80252 0.00000 0.00000 -0.00011 -0.00011 1.80241 A50 1.56925 0.00000 0.00000 0.00051 0.00051 1.56976 A51 1.75975 -0.00000 0.00000 -0.00032 -0.00032 1.75943 A52 1.84626 0.00000 0.00000 0.00024 0.00024 1.84650 A53 1.89090 0.00000 0.00000 -0.00006 -0.00006 1.89085 A54 2.01274 0.00000 0.00000 -0.00007 -0.00007 2.01267 A55 2.23563 -0.00000 0.00000 -0.00008 -0.00008 2.23555 A56 1.84806 0.00000 0.00000 0.00000 0.00000 1.84806 A57 2.23659 -0.00000 0.00000 0.00006 0.00006 2.23665 A58 2.18912 0.00000 0.00000 -0.00002 -0.00002 2.18909 D1 3.04391 -0.00000 0.00000 0.00025 0.00025 3.04416 D2 -0.06413 -0.00000 0.00000 0.00015 0.00015 -0.06398 D3 -0.10958 -0.00000 0.00000 0.00030 0.00030 -0.10928 D4 3.06557 0.00000 0.00000 0.00020 0.00020 3.06576 D5 -3.08689 -0.00000 0.00000 0.00020 0.00020 -3.08670 D6 -0.49829 0.00000 0.00000 0.00006 0.00006 -0.49822 D7 1.32515 0.00000 0.00000 0.00016 0.00016 1.32531 D8 0.06692 -0.00000 0.00000 0.00015 0.00015 0.06707 D9 2.65553 0.00000 0.00000 0.00002 0.00002 2.65554 D10 -1.80422 -0.00000 0.00000 0.00011 0.00011 -1.80411 D11 -3.04145 0.00000 0.00000 -0.00086 -0.00086 -3.04231 D12 0.10849 0.00000 0.00000 -0.00062 -0.00062 0.10787 D13 0.06680 -0.00000 0.00000 -0.00078 -0.00078 0.06601 D14 -3.06645 -0.00000 0.00000 -0.00054 -0.00054 -3.06699 D15 0.62894 0.00000 0.00000 0.00437 0.00437 0.63331 D16 -2.51404 0.00001 0.00000 0.00433 0.00433 -2.50971 D17 -2.47447 0.00001 0.00000 0.00426 0.00426 -2.47022 D18 0.66574 0.00001 0.00000 0.00421 0.00421 0.66995 D19 -2.66410 0.00000 0.00000 0.00192 0.00192 -2.66218 D20 -0.06379 -0.00000 0.00000 0.00073 0.00073 -0.06306 D21 1.79569 -0.00000 0.00000 0.00099 0.00099 1.79669 D22 0.48614 0.00000 0.00000 0.00217 0.00217 0.48831 D23 3.08645 -0.00000 0.00000 0.00098 0.00098 3.08743 D24 -1.33725 -0.00000 0.00000 0.00125 0.00125 -1.33601 D25 -0.00182 0.00000 0.00000 -0.00054 -0.00054 -0.00236 D26 -2.54507 -0.00000 0.00000 -0.00052 -0.00052 -2.54559 D27 1.94409 -0.00001 0.00000 -0.00055 -0.00055 1.94354 D28 2.55403 -0.00000 0.00000 -0.00181 -0.00181 2.55222 D29 0.01078 -0.00001 0.00000 -0.00179 -0.00179 0.00899 D30 -1.78325 -0.00001 0.00000 -0.00182 -0.00182 -1.78507 D31 -1.94708 0.00001 0.00000 -0.00120 -0.00120 -1.94828 D32 1.79285 0.00000 0.00000 -0.00118 -0.00118 1.79167 D33 -0.00117 -0.00000 0.00000 -0.00121 -0.00121 -0.00239 D34 -2.60895 0.00000 0.00000 0.00118 0.00118 -2.60776 D35 -0.71234 0.00000 0.00000 0.00121 0.00121 -0.71113 D36 1.64337 0.00000 0.00000 0.00106 0.00106 1.64443 D37 1.55831 0.00000 0.00000 0.00109 0.00109 1.55940 D38 -2.82827 0.00000 0.00000 0.00112 0.00112 -2.82715 D39 -0.47256 -0.00000 0.00000 0.00097 0.00097 -0.47159 D40 -0.64805 0.00000 0.00000 0.00126 0.00126 -0.64680 D41 1.24855 0.00000 0.00000 0.00128 0.00128 1.24983 D42 -2.67892 0.00000 0.00000 0.00113 0.00113 -2.67779 D43 0.71564 0.00000 0.00000 0.00143 0.00143 0.71707 D44 -1.63877 0.00000 0.00000 0.00130 0.00130 -1.63746 D45 2.61279 0.00000 0.00000 0.00134 0.00134 2.61413 D46 -1.24767 0.00000 0.00000 0.00133 0.00133 -1.24634 D47 2.68111 -0.00000 0.00000 0.00121 0.00121 2.68231 D48 0.64948 -0.00000 0.00000 0.00124 0.00124 0.65072 D49 2.82864 0.00000 0.00000 0.00153 0.00153 2.83018 D50 0.47424 0.00000 0.00000 0.00141 0.00141 0.47564 D51 -1.55739 0.00000 0.00000 0.00144 0.00144 -1.55595 D52 -3.13407 0.00000 0.00000 0.00003 0.00003 -3.13404 D53 -0.00971 0.00000 0.00000 -0.00007 -0.00007 -0.00978 D54 0.00891 -0.00000 0.00000 0.00007 0.00007 0.00898 D55 3.13326 -0.00000 0.00000 -0.00002 -0.00002 3.13324 D56 -3.13792 -0.00000 0.00000 0.00018 0.00018 -3.13773 D57 -0.01791 -0.00000 0.00000 0.00023 0.00023 -0.01768 D58 0.00230 0.00000 0.00000 0.00014 0.00014 0.00244 D59 3.12231 0.00000 0.00000 0.00018 0.00018 3.12249 D60 -0.01229 0.00000 0.00000 -0.00021 -0.00021 -0.01250 D61 3.13562 0.00000 0.00000 -0.00011 -0.00011 3.13551 D62 -3.13653 0.00000 0.00000 -0.00012 -0.00012 -3.13665 D63 0.01137 0.00000 0.00000 -0.00001 -0.00001 0.01136 D64 0.00436 0.00000 0.00000 0.00015 0.00015 0.00450 D65 -3.13489 -0.00000 0.00000 0.00007 0.00007 -3.13481 D66 3.13958 0.00000 0.00000 0.00004 0.00004 3.13962 D67 0.00033 -0.00000 0.00000 -0.00003 -0.00003 0.00030 D68 0.00703 -0.00000 0.00000 0.00007 0.00007 0.00709 D69 -3.13761 -0.00000 0.00000 -0.00006 -0.00006 -3.13767 D70 -3.13691 0.00000 0.00000 0.00014 0.00014 -3.13678 D71 0.00164 -0.00000 0.00000 0.00001 0.00001 0.00165 D72 -0.01033 -0.00000 0.00000 -0.00021 -0.00021 -0.01053 D73 -3.13024 -0.00000 0.00000 -0.00025 -0.00025 -3.13049 D74 3.13428 -0.00000 0.00000 -0.00008 -0.00008 3.13420 D75 0.01436 -0.00000 0.00000 -0.00012 -0.00012 0.01424 D76 -1.66473 -0.00000 0.00000 -0.00040 -0.00040 -1.66513 D77 0.43495 -0.00000 0.00000 -0.00001 -0.00001 0.43494 D78 2.97603 0.00000 0.00000 -0.00046 -0.00046 2.97556 D79 1.33155 -0.00000 0.00000 -0.00052 -0.00052 1.33103 D80 -2.85196 -0.00000 0.00000 -0.00012 -0.00012 -2.85208 D81 -0.31088 0.00000 0.00000 -0.00058 -0.00058 -0.31146 D82 2.99274 -0.00000 0.00000 0.00020 0.00020 2.99294 D83 -0.00653 -0.00000 0.00000 -0.00011 -0.00011 -0.00664 D84 0.00184 -0.00000 0.00000 0.00032 0.00032 0.00216 D85 -2.99743 -0.00000 0.00000 0.00001 0.00001 -2.99741 D86 -1.28517 0.00000 0.00000 0.00004 0.00004 -1.28513 D87 0.49231 -0.00000 0.00000 0.00061 0.00060 0.49292 D88 3.11825 0.00000 0.00000 0.00016 0.00016 3.11840 D89 1.27809 -0.00000 0.00000 -0.00057 -0.00057 1.27753 D90 -0.49137 0.00000 0.00000 -0.00040 -0.00040 -0.49177 D91 -3.12943 0.00000 0.00000 -0.00006 -0.00006 -3.12948 D92 -1.32425 -0.00000 0.00000 -0.00037 -0.00037 -1.32462 D93 1.68001 -0.00000 0.00000 -0.00007 -0.00007 1.67995 D94 0.30832 -0.00000 0.00000 0.00006 0.00006 0.30838 D95 -2.97060 -0.00000 0.00000 0.00036 0.00036 -2.97024 D96 2.86251 0.00000 0.00000 -0.00034 -0.00034 2.86217 D97 -0.41641 0.00000 0.00000 -0.00003 -0.00003 -0.41645 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013139 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-1.253391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011307 -0.049990 -0.020503 2 8 0 -0.019708 -0.080467 1.194120 3 7 0 1.146172 -0.019336 -0.838006 4 6 0 0.787159 -0.117730 -2.208737 5 8 0 1.567290 -0.216076 -3.134122 6 6 0 -0.700139 -0.063384 -2.263667 7 1 0 -1.200939 -0.553284 -3.089623 8 6 0 -1.184151 -0.020352 -0.940456 9 1 0 -2.106374 -0.480378 -0.606686 10 6 0 2.486774 0.055132 -0.356141 11 6 0 2.851798 -0.613410 0.819478 12 6 0 4.163489 -0.524932 1.284389 13 6 0 5.119048 0.210476 0.582343 14 6 0 4.752005 0.866637 -0.593532 15 6 0 3.441438 0.798383 -1.062774 16 1 0 3.162966 1.300255 -1.980802 17 1 0 5.487363 1.439743 -1.151801 18 1 0 6.140900 0.270207 0.946695 19 1 0 4.437148 -1.041826 2.200207 20 1 0 2.111880 -1.180672 1.368462 21 6 0 -0.752974 2.711792 -0.877415 22 1 0 -0.255561 3.096350 0.002683 23 6 0 -1.953566 1.946038 -0.878216 24 1 0 -2.733667 1.933629 -0.128708 25 8 0 -2.387034 1.826578 -2.176641 26 6 0 -1.226233 1.901611 -2.904390 27 6 0 -0.288012 2.681364 -2.171635 28 1 0 0.659053 3.041513 -2.549952 29 1 0 -1.348085 1.838715 -3.977484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215034 0.000000 3 N 1.417395 2.343620 0.000000 4 C 2.330344 3.497407 1.420378 0.000000 5 O 3.494879 4.612010 2.342690 1.214337 0.000000 6 C 2.346584 3.524141 2.333091 1.489304 2.433566 7 H 3.329869 4.468704 3.296029 2.217702 2.789047 8 C 1.490891 2.432274 2.332574 2.346078 3.524331 9 H 2.217690 2.785140 3.293193 3.327253 4.466945 10 C 2.522719 2.950279 1.426518 2.520057 2.938739 11 C 3.036508 2.944475 2.451395 3.698448 4.175978 12 C 4.399685 4.207711 3.723492 4.875176 5.134090 13 C 5.172215 5.183217 4.225394 5.163634 5.158396 14 C 4.884435 5.182852 3.721122 4.392934 4.215362 15 C 3.705066 4.224391 2.446923 3.032770 2.971875 16 H 3.967612 4.702759 2.667350 2.776165 2.485073 17 H 5.808142 6.175939 4.590568 5.063077 4.694497 18 H 6.235997 6.175540 5.311902 6.226540 6.148776 19 H 5.069916 4.669046 4.594208 5.797858 6.113347 20 H 2.777694 2.405101 2.673910 3.959934 4.636840 21 C 2.985265 3.553259 3.326765 3.485774 4.364489 22 H 3.155892 3.401076 3.518396 4.038311 4.912688 23 C 2.914133 3.484409 3.670516 3.679809 4.707470 24 H 3.370118 3.629329 4.401173 4.575020 5.670271 25 O 3.716789 4.539062 4.205102 3.722481 4.552569 26 C 3.688034 4.709790 3.686228 2.935203 3.512997 27 C 3.487726 4.362111 3.336050 2.998715 3.572630 28 H 4.050294 4.921946 3.540739 3.180197 3.431914 29 H 4.583871 5.673917 4.419274 3.393436 3.665083 6 7 8 9 10 6 C 0.000000 7 H 1.083054 0.000000 8 C 1.409612 2.214321 0.000000 9 H 2.212909 2.643879 1.083292 0.000000 10 C 3.716062 4.630478 3.717904 4.631042 0.000000 11 C 4.735459 5.631107 4.442743 5.160921 1.400811 12 C 6.037930 6.921696 5.813930 6.548994 2.416440 13 C 6.483650 7.349075 6.488645 7.355120 2.798884 14 C 5.777557 6.609402 6.012076 6.989419 2.417885 15 C 4.397436 5.242785 4.699081 5.711520 1.401120 16 H 4.106471 4.869164 4.660874 5.729292 2.155711 17 H 6.463808 7.242976 6.832689 7.851678 3.399082 18 H 7.564227 8.418587 7.569818 8.425788 3.885393 19 H 6.875699 7.746548 6.519676 7.142237 3.397380 20 H 4.727382 5.589535 4.188228 4.710126 2.154532 21 C 3.102593 3.969289 2.766677 3.477777 4.222030 22 H 3.913810 4.876056 3.386093 4.073060 4.110738 23 C 2.743780 3.421020 2.112479 2.446339 4.854349 24 H 3.561088 4.159448 2.622590 2.539565 5.552790 25 O 2.534787 2.811423 2.527100 2.804563 5.496021 26 C 2.132722 2.462003 2.748227 3.424611 4.867184 27 C 2.777041 3.484119 3.101313 3.968894 4.229959 28 H 3.401433 4.083305 3.919553 4.881351 4.131808 29 H 2.641019 2.555701 3.564624 4.161185 5.567893 11 12 13 14 15 11 C 0.000000 12 C 1.394455 0.000000 13 C 2.423932 1.395273 0.000000 14 C 2.792477 2.410270 1.395690 0.000000 15 C 2.425636 2.789569 2.422069 1.393712 0.000000 16 H 3.405952 3.872186 3.403467 2.153506 1.082681 17 H 3.879122 3.398178 2.157315 1.086677 2.145944 18 H 3.408102 2.157879 1.086509 2.158022 3.406469 19 H 2.145527 1.086643 2.156556 3.397992 3.876191 20 H 1.081964 2.155496 3.405339 3.874423 3.405186 21 C 5.189489 6.270676 6.547375 5.812915 4.613955 22 H 4.907663 5.855293 6.127863 5.513875 4.481479 23 C 5.703022 6.942687 7.427468 6.797855 5.518808 24 H 6.211593 7.457353 8.070934 7.575607 6.347691 25 O 6.509657 7.772881 8.158741 7.375202 6.022373 26 C 6.068184 7.244520 7.435041 6.492347 5.137685 27 C 5.446164 6.483849 6.551792 5.584390 4.322497 28 H 5.433199 6.301013 6.141465 5.030896 3.871045 29 H 6.831016 7.978194 8.078799 7.043235 5.702399 16 17 18 19 20 16 H 0.000000 17 H 2.471744 0.000000 18 H 4.301085 2.489701 0.000000 19 H 4.958803 4.300826 2.489076 0.000000 20 H 4.298528 4.961067 4.303016 2.473449 0.000000 21 C 4.306331 6.374574 7.537521 7.106249 5.329411 22 H 4.341255 6.087558 7.056413 6.631375 5.075731 23 C 5.273673 7.463149 8.465169 7.697093 5.599261 24 H 6.213026 8.299155 9.092932 8.105416 5.951446 25 O 5.578339 7.950224 9.214292 8.599651 6.469276 26 C 4.525451 6.953938 8.471540 8.172797 6.237044 27 C 3.721979 5.994717 7.541125 7.436551 5.762559 28 H 3.102497 5.275705 7.068049 7.315167 5.940666 29 H 4.962485 7.407227 9.099047 8.940375 7.047495 21 22 23 24 25 21 C 0.000000 22 H 1.081608 0.000000 23 C 1.424008 2.232133 0.000000 24 H 2.255935 2.740473 1.081885 0.000000 25 O 2.267542 3.302265 1.374072 2.079818 0.000000 26 C 2.233606 3.289480 2.153222 3.158764 1.372118 27 C 1.375544 2.213804 2.233318 3.273208 2.266402 28 H 2.213576 2.712098 3.289460 4.312816 3.300618 29 H 3.275187 4.314740 3.159681 4.091689 2.079085 26 27 28 29 26 C 0.000000 27 C 1.423097 0.000000 28 H 2.231436 1.081556 0.000000 29 H 1.081820 2.257189 2.741017 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392683 1.383611 -0.414901 2 8 0 -0.028939 2.446708 -0.004577 3 7 0 -0.364069 0.193288 -0.554430 4 6 0 0.413046 -0.817070 -1.181122 5 8 0 0.004001 -1.908824 -1.520786 6 6 0 1.792147 -0.271010 -1.315005 7 1 0 2.413018 -0.638719 -2.122665 8 6 0 1.781411 1.059614 -0.849891 9 1 0 2.388437 1.859253 -1.256853 10 6 0 -1.727190 0.039431 -0.163044 11 6 0 -2.628975 1.100370 -0.316221 12 6 0 -3.956612 0.939636 0.078807 13 6 0 -4.398794 -0.271935 0.611121 14 6 0 -3.498111 -1.328687 0.752521 15 6 0 -2.165056 -1.178010 0.374773 16 1 0 -1.471733 -2.003339 0.476428 17 1 0 -3.830395 -2.278710 1.162289 18 1 0 -5.436065 -0.392614 0.911134 19 1 0 -4.648472 1.769370 -0.038085 20 1 0 -2.287911 2.042537 -0.724441 21 6 0 2.035193 0.147210 1.749650 22 1 0 1.372904 0.593619 2.479012 23 6 0 2.935934 0.859867 0.907876 24 1 0 3.379024 1.831484 1.081385 25 8 0 3.750224 -0.051340 0.279618 26 6 0 2.970114 -1.178208 0.214011 27 6 0 2.056183 -1.154175 1.304588 28 1 0 1.417782 -1.973641 1.605722 29 1 0 3.437770 -2.038490 -0.245931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9534266 0.3038109 0.2792061 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5713811674 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000749 -0.000018 -0.000166 Ang= -0.09 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) = -820.469155477 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018072 -0.000009494 -0.000021795 2 8 -0.000032794 0.000000710 0.000018965 3 7 0.000030136 0.000035938 -0.000039797 4 6 0.000009104 0.000014590 -0.000005306 5 8 0.000017249 0.000000113 0.000035488 6 6 -0.000007424 0.000048533 -0.000050090 7 1 0.000002299 -0.000005163 0.000002869 8 6 -0.000041530 0.000041268 0.000061192 9 1 0.000010453 -0.000019433 0.000001350 10 6 0.000010025 -0.000018428 -0.000025670 11 6 0.000009799 -0.000001398 0.000034508 12 6 0.000002802 -0.000001508 -0.000009408 13 6 0.000000045 0.000001455 0.000002512 14 6 -0.000010287 0.000001297 0.000008169 15 6 -0.000023894 -0.000031267 0.000004136 16 1 -0.000010197 0.000003873 -0.000021672 17 1 -0.000003825 0.000000428 -0.000001268 18 1 -0.000002440 0.000000844 -0.000001439 19 1 0.000000011 -0.000000177 -0.000000912 20 1 0.000024359 0.000009125 -0.000007613 21 6 0.000037917 -0.000011946 -0.000025305 22 1 0.000001907 -0.000007642 -0.000003440 23 6 0.000005387 -0.000059506 0.000015926 24 1 -0.000005482 0.000010213 -0.000005682 25 8 -0.000025964 0.000028906 -0.000025380 26 6 0.000034792 -0.000112651 0.000031021 27 6 -0.000019965 0.000067522 0.000027504 28 1 -0.000000698 0.000001388 0.000000274 29 1 0.000006287 0.000012408 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112651 RMS 0.000025237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109743 RMS 0.000019970 Search for a saddle point. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03571 0.00428 0.00596 0.01141 0.01422 Eigenvalues --- 0.01901 0.01949 0.02080 0.02163 0.02182 Eigenvalues --- 0.02196 0.02209 0.02212 0.02215 0.02221 Eigenvalues --- 0.02236 0.02258 0.02681 0.03061 0.03634 Eigenvalues --- 0.03718 0.04254 0.04495 0.04662 0.05301 Eigenvalues --- 0.05997 0.06678 0.07085 0.07625 0.08413 Eigenvalues --- 0.08858 0.09319 0.12989 0.14763 0.14903 Eigenvalues --- 0.15650 0.15820 0.15971 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16614 0.21702 0.21985 Eigenvalues --- 0.22006 0.23535 0.24990 0.25007 0.25100 Eigenvalues --- 0.28539 0.30317 0.31858 0.34244 0.34785 Eigenvalues --- 0.35588 0.35595 0.35639 0.35956 0.35983 Eigenvalues --- 0.36024 0.36075 0.36141 0.36146 0.36191 Eigenvalues --- 0.36333 0.38408 0.41158 0.41714 0.42000 Eigenvalues --- 0.42300 0.42645 0.42766 0.44572 0.46745 Eigenvalues --- 0.47156 0.47242 0.48223 0.49408 1.00360 Eigenvalues --- 1.00682 Eigenvectors required to have negative eigenvalues: R10 R12 D90 D26 D87 1 0.56921 0.52315 0.17844 -0.17182 -0.16130 D28 D94 D22 D9 D6 1 0.14654 -0.13454 -0.12818 0.12512 0.11381 RFO step: Lambda0=2.524861931D-07 Lambda=-5.64404505D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227694 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29608 0.00002 0.00000 0.00004 0.00004 2.29612 R2 2.67849 0.00006 0.00000 0.00011 0.00011 2.67860 R3 2.81737 -0.00001 0.00000 -0.00002 -0.00002 2.81735 R4 2.68413 -0.00005 0.00000 0.00004 0.00004 2.68417 R5 2.69573 -0.00001 0.00000 0.00001 0.00001 2.69574 R6 2.29477 -0.00002 0.00000 0.00000 0.00000 2.29477 R7 2.81438 -0.00000 0.00000 -0.00017 -0.00017 2.81420 R8 2.04668 -0.00000 0.00000 -0.00002 -0.00002 2.04665 R9 2.66378 0.00004 0.00000 -0.00021 -0.00021 2.66358 R10 4.03026 -0.00005 0.00000 0.00139 0.00139 4.03165 R11 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R12 3.99201 -0.00003 0.00000 0.00127 0.00127 3.99327 R13 2.64715 0.00003 0.00000 0.00009 0.00009 2.64724 R14 2.64773 -0.00004 0.00000 0.00002 0.00002 2.64775 R15 2.63514 -0.00000 0.00000 -0.00000 -0.00000 2.63514 R16 2.04462 -0.00002 0.00000 -0.00009 -0.00009 2.04453 R17 2.63668 -0.00001 0.00000 -0.00003 -0.00003 2.63665 R18 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 R19 2.63747 -0.00000 0.00000 -0.00002 -0.00002 2.63745 R20 2.05320 -0.00000 0.00000 -0.00001 -0.00001 2.05320 R21 2.63373 -0.00001 0.00000 -0.00003 -0.00003 2.63370 R22 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R23 2.04597 0.00002 0.00000 -0.00001 -0.00001 2.04597 R24 2.04394 -0.00000 0.00000 -0.00001 -0.00001 2.04393 R25 2.69099 0.00002 0.00000 -0.00015 -0.00015 2.69083 R26 2.59940 -0.00003 0.00000 0.00007 0.00007 2.59947 R27 2.04447 -0.00000 0.00000 -0.00001 -0.00001 2.04445 R28 2.59662 0.00001 0.00000 -0.00007 -0.00007 2.59655 R29 2.59293 0.00001 0.00000 -0.00004 -0.00004 2.59289 R30 2.68926 0.00002 0.00000 -0.00016 -0.00016 2.68910 R31 2.04434 -0.00000 0.00000 -0.00001 -0.00001 2.04433 R32 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 A1 2.19292 0.00004 0.00000 0.00020 0.00020 2.19312 A2 2.22926 -0.00003 0.00000 -0.00027 -0.00027 2.22898 A3 1.86094 -0.00001 0.00000 0.00007 0.00007 1.86101 A4 1.92698 0.00000 0.00000 -0.00020 -0.00020 1.92678 A5 2.18187 0.00011 0.00000 0.00042 0.00042 2.18229 A6 2.17382 -0.00011 0.00000 -0.00022 -0.00022 2.17360 A7 2.18786 -0.00005 0.00000 -0.00005 -0.00005 2.18781 A8 1.86031 0.00001 0.00000 0.00006 0.00006 1.86037 A9 2.23498 0.00003 0.00000 -0.00001 -0.00001 2.23497 A10 2.06394 -0.00000 0.00000 0.00016 0.00016 2.06410 A11 1.88535 -0.00000 0.00000 0.00007 0.00007 1.88543 A12 1.86612 -0.00001 0.00000 -0.00049 -0.00049 1.86562 A13 2.17841 0.00000 0.00000 0.00018 0.00018 2.17860 A14 1.64445 0.00001 0.00000 -0.00022 -0.00022 1.64423 A15 1.74080 -0.00000 0.00000 -0.00002 -0.00002 1.74078 A16 1.88442 -0.00001 0.00000 -0.00004 -0.00004 1.88437 A17 2.06139 0.00000 0.00000 0.00002 0.00002 2.06141 A18 1.86173 -0.00000 0.00000 -0.00018 -0.00018 1.86155 A19 2.17556 0.00000 0.00000 0.00020 0.00020 2.17576 A20 1.75294 -0.00000 0.00000 -0.00003 -0.00003 1.75290 A21 1.64701 0.00001 0.00000 -0.00009 -0.00009 1.64693 A22 2.09840 0.00010 0.00000 0.00034 0.00034 2.09874 A23 2.09169 -0.00011 0.00000 -0.00026 -0.00026 2.09143 A24 2.09310 0.00000 0.00000 -0.00008 -0.00008 2.09302 A25 2.08821 -0.00001 0.00000 -0.00000 -0.00000 2.08821 A26 2.09191 0.00001 0.00000 0.00008 0.00008 2.09198 A27 2.10294 -0.00001 0.00000 -0.00008 -0.00008 2.10286 A28 2.10586 -0.00000 0.00000 0.00008 0.00008 2.10594 A29 2.08025 -0.00000 0.00000 -0.00008 -0.00008 2.08017 A30 2.09706 0.00000 0.00000 0.00000 0.00000 2.09706 A31 2.08473 -0.00000 0.00000 -0.00009 -0.00009 2.08464 A32 2.09942 0.00000 0.00000 0.00005 0.00005 2.09947 A33 2.09904 0.00000 0.00000 0.00004 0.00004 2.09908 A34 2.10358 0.00000 0.00000 0.00007 0.00007 2.10365 A35 2.09765 0.00000 0.00000 0.00002 0.00002 2.09766 A36 2.08196 -0.00001 0.00000 -0.00009 -0.00009 2.08187 A37 2.09080 0.00000 0.00000 0.00003 0.00003 2.09083 A38 2.09241 -0.00001 0.00000 0.00003 0.00003 2.09244 A39 2.09977 0.00000 0.00000 -0.00005 -0.00005 2.09971 A40 2.18876 -0.00000 0.00000 -0.00000 -0.00000 2.18876 A41 2.23700 -0.00001 0.00000 -0.00002 -0.00002 2.23697 A42 1.84685 0.00001 0.00000 0.00004 0.00004 1.84689 A43 1.76552 -0.00000 0.00000 -0.00044 -0.00044 1.76508 A44 1.84664 0.00000 0.00000 0.00001 0.00001 1.84665 A45 1.57693 0.00001 0.00000 0.00001 0.00001 1.57694 A46 2.23154 -0.00000 0.00000 0.00017 0.00017 2.23171 A47 1.88941 -0.00000 0.00000 0.00009 0.00009 1.88950 A48 2.01106 0.00000 0.00000 -0.00001 -0.00001 2.01105 A49 1.80241 -0.00001 0.00000 0.00009 0.00009 1.80251 A50 1.56976 0.00001 0.00000 -0.00035 -0.00035 1.56941 A51 1.75943 0.00001 0.00000 0.00021 0.00021 1.75964 A52 1.84650 0.00000 0.00000 -0.00016 -0.00016 1.84633 A53 1.89085 -0.00000 0.00000 0.00005 0.00005 1.89089 A54 2.01267 -0.00000 0.00000 0.00006 0.00006 2.01274 A55 2.23555 -0.00001 0.00000 0.00003 0.00003 2.23558 A56 1.84806 -0.00000 0.00000 -0.00000 -0.00000 1.84806 A57 2.23665 -0.00000 0.00000 -0.00005 -0.00005 2.23660 A58 2.18909 0.00000 0.00000 0.00002 0.00002 2.18912 D1 3.04416 0.00000 0.00000 -0.00010 -0.00010 3.04406 D2 -0.06398 0.00000 0.00000 -0.00010 -0.00010 -0.06408 D3 -0.10928 0.00000 0.00000 -0.00016 -0.00016 -0.10945 D4 3.06576 0.00000 0.00000 -0.00017 -0.00017 3.06560 D5 -3.08670 -0.00000 0.00000 -0.00025 -0.00025 -3.08695 D6 -0.49822 -0.00001 0.00000 0.00009 0.00009 -0.49814 D7 1.32531 0.00001 0.00000 -0.00012 -0.00012 1.32519 D8 0.06707 -0.00000 0.00000 -0.00019 -0.00019 0.06688 D9 2.65554 -0.00001 0.00000 0.00015 0.00015 2.65569 D10 -1.80411 0.00000 0.00000 -0.00006 -0.00006 -1.80417 D11 -3.04231 -0.00000 0.00000 0.00062 0.00062 -3.04169 D12 0.10787 0.00000 0.00000 0.00044 0.00044 0.10832 D13 0.06601 0.00000 0.00000 0.00064 0.00064 0.06665 D14 -3.06699 0.00001 0.00000 0.00046 0.00046 -3.06653 D15 0.63331 -0.00001 0.00000 -0.00310 -0.00310 0.63020 D16 -2.50971 -0.00002 0.00000 -0.00298 -0.00298 -2.51268 D17 -2.47022 -0.00002 0.00000 -0.00311 -0.00311 -2.47332 D18 0.66995 -0.00002 0.00000 -0.00298 -0.00298 0.66697 D19 -2.66218 -0.00000 0.00000 -0.00129 -0.00129 -2.66347 D20 -0.06306 -0.00000 0.00000 -0.00057 -0.00057 -0.06363 D21 1.79669 -0.00001 0.00000 -0.00077 -0.00077 1.79591 D22 0.48831 0.00000 0.00000 -0.00147 -0.00147 0.48684 D23 3.08743 0.00000 0.00000 -0.00076 -0.00076 3.08667 D24 -1.33601 -0.00000 0.00000 -0.00096 -0.00096 -1.33697 D25 -0.00236 0.00000 0.00000 0.00047 0.00047 -0.00189 D26 -2.54559 0.00001 0.00000 0.00018 0.00018 -2.54541 D27 1.94354 -0.00000 0.00000 0.00024 0.00024 1.94378 D28 2.55222 -0.00000 0.00000 0.00122 0.00122 2.55344 D29 0.00899 0.00000 0.00000 0.00094 0.00094 0.00992 D30 -1.78507 -0.00001 0.00000 0.00100 0.00100 -1.78407 D31 -1.94828 0.00001 0.00000 0.00099 0.00099 -1.94729 D32 1.79167 0.00001 0.00000 0.00070 0.00070 1.79237 D33 -0.00239 0.00000 0.00000 0.00077 0.00077 -0.00162 D34 -2.60776 -0.00000 0.00000 -0.00072 -0.00072 -2.60848 D35 -0.71113 -0.00000 0.00000 -0.00073 -0.00073 -0.71186 D36 1.64443 -0.00000 0.00000 -0.00065 -0.00065 1.64377 D37 1.55940 -0.00000 0.00000 -0.00067 -0.00067 1.55873 D38 -2.82715 -0.00000 0.00000 -0.00068 -0.00068 -2.82783 D39 -0.47159 -0.00000 0.00000 -0.00060 -0.00060 -0.47220 D40 -0.64680 -0.00001 0.00000 -0.00080 -0.00080 -0.64760 D41 1.24983 -0.00001 0.00000 -0.00081 -0.00081 1.24903 D42 -2.67779 -0.00001 0.00000 -0.00073 -0.00073 -2.67853 D43 0.71707 -0.00000 0.00000 -0.00097 -0.00097 0.71611 D44 -1.63746 -0.00000 0.00000 -0.00091 -0.00091 -1.63837 D45 2.61413 -0.00001 0.00000 -0.00091 -0.00091 2.61322 D46 -1.24634 0.00000 0.00000 -0.00085 -0.00085 -1.24718 D47 2.68231 0.00000 0.00000 -0.00079 -0.00079 2.68153 D48 0.65072 0.00000 0.00000 -0.00079 -0.00079 0.64993 D49 2.83018 -0.00000 0.00000 -0.00102 -0.00102 2.82916 D50 0.47564 -0.00000 0.00000 -0.00096 -0.00096 0.47468 D51 -1.55595 -0.00000 0.00000 -0.00096 -0.00096 -1.55692 D52 -3.13404 -0.00000 0.00000 0.00003 0.00003 -3.13401 D53 -0.00978 -0.00000 0.00000 0.00009 0.00009 -0.00969 D54 0.00898 0.00000 0.00000 -0.00010 -0.00010 0.00888 D55 3.13324 0.00000 0.00000 -0.00004 -0.00004 3.13320 D56 -3.13773 -0.00000 0.00000 -0.00019 -0.00019 -3.13792 D57 -0.01768 -0.00000 0.00000 -0.00023 -0.00023 -0.01791 D58 0.00244 -0.00000 0.00000 -0.00006 -0.00006 0.00238 D59 3.12249 -0.00000 0.00000 -0.00010 -0.00010 3.12239 D60 -0.01250 0.00000 0.00000 0.00017 0.00017 -0.01233 D61 3.13551 0.00000 0.00000 0.00009 0.00009 3.13560 D62 -3.13665 0.00000 0.00000 0.00011 0.00011 -3.13654 D63 0.01136 -0.00000 0.00000 0.00003 0.00003 0.01139 D64 0.00450 -0.00000 0.00000 -0.00008 -0.00008 0.00442 D65 -3.13481 -0.00000 0.00000 -0.00007 -0.00007 -3.13488 D66 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D67 0.00030 0.00000 0.00000 0.00002 0.00002 0.00032 D68 0.00709 -0.00000 0.00000 -0.00008 -0.00008 0.00701 D69 -3.13767 0.00000 0.00000 0.00002 0.00002 -3.13765 D70 -3.13678 -0.00000 0.00000 -0.00010 -0.00010 -3.13687 D71 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D72 -0.01053 0.00000 0.00000 0.00015 0.00015 -0.01038 D73 -3.13049 0.00000 0.00000 0.00019 0.00019 -3.13030 D74 3.13420 0.00000 0.00000 0.00005 0.00005 3.13425 D75 0.01424 0.00000 0.00000 0.00010 0.00010 0.01434 D76 -1.66513 0.00000 0.00000 0.00031 0.00031 -1.66482 D77 0.43494 0.00001 0.00000 -0.00000 -0.00000 0.43494 D78 2.97556 -0.00000 0.00000 0.00043 0.00043 2.97600 D79 1.33103 0.00001 0.00000 0.00042 0.00042 1.33145 D80 -2.85208 0.00001 0.00000 0.00011 0.00011 -2.85197 D81 -0.31146 0.00000 0.00000 0.00054 0.00054 -0.31092 D82 2.99294 -0.00001 0.00000 -0.00021 -0.00021 2.99273 D83 -0.00664 0.00000 0.00000 0.00006 0.00006 -0.00658 D84 0.00216 -0.00002 0.00000 -0.00033 -0.00033 0.00183 D85 -2.99741 -0.00000 0.00000 -0.00006 -0.00006 -2.99748 D86 -1.28513 0.00001 0.00000 -0.00007 -0.00007 -1.28521 D87 0.49292 0.00001 0.00000 -0.00053 -0.00053 0.49239 D88 3.11840 -0.00000 0.00000 -0.00009 -0.00009 3.11831 D89 1.27753 -0.00000 0.00000 0.00042 0.00042 1.27795 D90 -0.49177 -0.00002 0.00000 0.00031 0.00031 -0.49146 D91 -3.12948 0.00000 0.00000 0.00007 0.00007 -3.12941 D92 -1.32462 0.00001 0.00000 0.00030 0.00030 -1.32432 D93 1.67995 -0.00000 0.00000 0.00003 0.00003 1.67998 D94 0.30838 0.00002 0.00000 0.00001 0.00001 0.30838 D95 -2.97024 0.00001 0.00000 -0.00026 -0.00026 -2.97050 D96 2.86217 0.00000 0.00000 0.00030 0.00030 2.86247 D97 -0.41645 -0.00001 0.00000 0.00004 0.00004 -0.41641 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009623 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-1.559582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011874 -0.051282 -0.021206 2 8 0 -0.021007 -0.082379 1.193418 3 7 0 1.145976 -0.019912 -0.838257 4 6 0 0.787271 -0.117857 -2.209124 5 8 0 1.567651 -0.216198 -3.134303 6 6 0 -0.699913 -0.063324 -2.264484 7 1 0 -1.200607 -0.551829 -3.091313 8 6 0 -1.184407 -0.021397 -0.941530 9 1 0 -2.106685 -0.481685 -0.608295 10 6 0 2.486567 0.054774 -0.356377 11 6 0 2.851383 -0.610944 0.820965 12 6 0 4.163175 -0.521966 1.285493 13 6 0 5.119055 0.211247 0.581626 14 6 0 4.752184 0.864636 -0.595832 15 6 0 3.441605 0.795760 -1.064903 16 1 0 3.163433 1.295364 -1.984255 17 1 0 5.487726 1.436028 -1.155613 18 1 0 6.140956 0.271405 0.945757 19 1 0 4.436605 -1.036734 2.202578 20 1 0 2.111328 -1.176428 1.371502 21 6 0 -0.753549 2.710773 -0.875069 22 1 0 -0.256898 3.093995 0.006031 23 6 0 -1.954333 1.945476 -0.878093 24 1 0 -2.735280 1.932221 -0.129491 25 8 0 -2.386310 1.827344 -2.177098 26 6 0 -1.224786 1.903332 -2.903557 27 6 0 -0.287314 2.682045 -2.168908 28 1 0 0.660236 3.042483 -2.545733 29 1 0 -1.345458 1.841638 -3.976847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215056 0.000000 3 N 1.417453 2.343812 0.000000 4 C 2.330248 3.497409 1.420402 0.000000 5 O 3.494778 4.612040 2.342684 1.214339 0.000000 6 C 2.346452 3.523970 2.333091 1.489212 2.433475 7 H 3.330044 4.468866 3.296308 2.217712 2.788861 8 C 1.490880 2.432123 2.332671 2.345979 3.524206 9 H 2.217690 2.784900 3.293314 3.327162 4.466760 10 C 2.523053 2.951034 1.426524 2.519937 2.938487 11 C 3.036563 2.944270 2.451683 3.699343 4.177073 12 C 4.400004 4.208217 3.723689 4.875693 5.134670 13 C 5.172887 5.184664 4.225501 5.163424 5.157839 14 C 4.885218 5.184747 3.721013 4.391872 4.213465 15 C 3.705847 4.226207 2.446754 3.031407 2.969542 16 H 3.968575 4.704937 2.667095 2.773789 2.480715 17 H 5.809008 6.178159 4.590346 5.061495 4.691701 18 H 6.236703 6.177077 5.312005 6.226295 6.148151 19 H 5.070040 4.668994 4.594437 5.798715 6.114449 20 H 2.777333 2.403229 2.674410 3.961640 4.638956 21 C 2.984646 3.552036 3.326588 3.486398 4.365692 22 H 3.154924 3.399248 3.518138 4.038960 4.914067 23 C 2.914523 3.484409 3.671001 3.680404 4.708257 24 H 3.370897 3.629873 4.401967 4.575594 5.670962 25 O 3.716860 4.538951 4.204984 3.722424 4.552594 26 C 3.687767 4.709283 3.685763 2.935271 3.513311 27 C 3.487057 4.360986 3.335495 2.999300 3.573891 28 H 4.049241 4.920377 3.539729 3.180753 3.433485 29 H 4.583524 5.673417 4.418525 3.393081 3.664802 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 C 1.409504 2.214315 0.000000 9 H 2.212915 2.644102 1.083285 0.000000 10 C 3.715975 4.630668 3.718098 4.631329 0.000000 11 C 4.736199 5.632764 4.443147 5.161582 1.400859 12 C 6.038402 6.922967 5.814364 6.549748 2.416481 13 C 6.483526 7.349210 6.489049 7.355772 2.798987 14 C 5.776752 6.608292 6.012294 6.989765 2.417899 15 C 4.396497 5.241418 4.699251 5.711731 1.401131 16 H 4.104875 4.866471 4.660992 5.729337 2.155736 17 H 6.462548 7.241016 6.832810 7.851895 3.399059 18 H 7.564071 8.418681 7.570239 8.426494 3.885491 19 H 6.876481 7.748456 6.520131 7.143090 3.397395 20 H 4.728897 5.592473 4.188805 4.711040 2.154583 21 C 3.103057 3.969405 2.766732 3.477633 4.221578 22 H 3.914098 4.876081 3.385825 4.072419 4.110329 23 C 2.744253 3.420962 2.113149 2.446858 4.854743 24 H 3.561336 4.159101 2.623211 2.539946 5.553735 25 O 2.534994 2.811076 2.527655 2.805520 5.495631 26 C 2.133458 2.462449 2.748775 3.425533 4.866152 27 C 2.777845 3.484664 3.101585 3.969233 4.228739 28 H 3.402226 4.084051 3.919635 4.881524 4.129791 29 H 2.641553 2.556138 3.565107 4.162263 5.566426 11 12 13 14 15 11 C 0.000000 12 C 1.394454 0.000000 13 C 2.423968 1.395255 0.000000 14 C 2.792435 2.410182 1.395678 0.000000 15 C 2.425629 2.789520 2.422096 1.393696 0.000000 16 H 3.405972 3.872134 3.403456 2.153457 1.082678 17 H 3.879080 3.398113 2.157314 1.086677 2.145876 18 H 3.408137 2.157887 1.086504 2.158033 3.406493 19 H 2.145479 1.086644 2.156544 3.397925 3.876144 20 H 1.081917 2.155410 3.405285 3.874334 3.405177 21 C 5.187087 6.268397 6.546531 5.813716 4.615477 22 H 4.904294 5.852285 6.127186 5.515721 4.484162 23 C 5.702367 6.942137 7.427728 6.798916 5.520225 24 H 6.211430 7.457472 8.072051 7.577554 6.349838 25 O 6.508998 7.772036 8.157992 7.374639 6.022104 26 C 6.067026 7.242951 7.433302 6.490660 5.136397 27 C 5.443761 6.481159 6.549740 5.583376 4.322237 28 H 5.429854 6.297155 6.138187 5.028834 3.869966 29 H 6.829908 7.976458 8.076372 7.040386 5.699935 16 17 18 19 20 16 H 0.000000 17 H 2.471594 0.000000 18 H 4.301058 2.489741 0.000000 19 H 4.958752 4.300797 2.489103 0.000000 20 H 4.298579 4.960978 4.302949 2.473280 0.000000 21 C 4.310037 6.376300 7.536585 7.103057 5.325874 22 H 4.346835 6.090893 7.055681 6.626969 5.070456 23 C 5.276150 7.464636 8.465379 7.695986 5.597907 24 H 6.216152 8.301624 9.094065 8.104886 5.950319 25 O 5.578515 7.949655 9.213437 8.598644 6.468690 26 C 4.524512 6.952087 8.469626 8.171167 6.236242 27 C 3.723524 5.994198 7.538897 7.433345 5.759844 28 H 3.103816 5.274258 7.064536 7.310775 5.937138 29 H 4.959732 7.403803 9.096376 8.938824 7.047194 21 22 23 24 25 21 C 0.000000 22 H 1.081601 0.000000 23 C 1.423928 2.232052 0.000000 24 H 2.255945 2.740522 1.081878 0.000000 25 O 2.267517 3.302250 1.374035 2.079777 0.000000 26 C 2.233560 3.289406 2.153258 3.158777 1.372099 27 C 1.375579 2.213818 2.233313 3.273224 2.266356 28 H 2.213580 2.712064 3.289440 4.312822 3.300591 29 H 3.275176 4.314705 3.159713 4.091694 2.079104 26 27 28 29 26 C 0.000000 27 C 1.423010 0.000000 28 H 2.231370 1.081556 0.000000 29 H 1.081813 2.257121 2.740971 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393438 1.383173 -0.417473 2 8 0 -0.027426 2.447207 -0.008733 3 7 0 -0.363916 0.192945 -0.555116 4 6 0 0.412846 -0.818518 -1.180515 5 8 0 0.003250 -1.910392 -1.519132 6 6 0 1.792171 -0.273378 -1.314815 7 1 0 2.413516 -0.643139 -2.121156 8 6 0 1.782004 1.057946 -0.852025 9 1 0 2.389400 1.856720 -1.260112 10 6 0 -1.727023 0.039709 -0.163415 11 6 0 -2.628272 1.101493 -0.314315 12 6 0 -3.955792 0.940903 0.081162 13 6 0 -4.398468 -0.271173 0.611866 14 6 0 -3.498323 -1.328659 0.751080 15 6 0 -2.165425 -1.178298 0.372710 16 1 0 -1.472667 -2.004319 0.472549 17 1 0 -3.830903 -2.279136 1.159553 18 1 0 -5.435637 -0.391677 0.912284 19 1 0 -4.647164 1.771278 -0.034062 20 1 0 -2.286957 2.044111 -0.721155 21 6 0 2.034626 0.150819 1.749534 22 1 0 1.372447 0.599586 2.477537 23 6 0 2.936611 0.860553 0.906758 24 1 0 3.380806 1.832020 1.078228 25 8 0 3.749868 -0.052889 0.280492 26 6 0 2.968619 -1.179083 0.217279 27 6 0 2.054442 -1.151637 1.307455 28 1 0 1.414952 -1.969679 1.610149 29 1 0 3.435370 -2.040876 -0.240734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530860 0.3038704 0.2792298 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5763811558 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128782/Gau-185330.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000516 0.000025 0.000116 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) = -820.469155665 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007776 0.000006918 0.000004730 2 8 -0.000000183 -0.000004804 -0.000001151 3 7 0.000001661 0.000008100 -0.000004691 4 6 0.000006855 -0.000000899 0.000000810 5 8 -0.000000931 -0.000000376 0.000001127 6 6 -0.000011268 0.000009328 -0.000003726 7 1 0.000001320 -0.000002171 -0.000001292 8 6 0.000007078 -0.000016058 -0.000001925 9 1 0.000000346 -0.000000475 -0.000001318 10 6 0.000001097 -0.000004883 -0.000002412 11 6 0.000000126 0.000000582 0.000000813 12 6 0.000000605 -0.000000516 0.000000232 13 6 0.000000550 0.000001091 0.000000127 14 6 0.000000943 0.000001288 -0.000000250 15 6 -0.000001239 0.000001116 0.000001576 16 1 0.000000091 0.000000802 -0.000000718 17 1 -0.000000101 0.000001394 0.000000392 18 1 0.000000202 0.000000971 0.000000140 19 1 0.000000387 0.000000043 -0.000000342 20 1 0.000001018 0.000000181 -0.000000300 21 6 -0.000002382 -0.000005222 -0.000000917 22 1 -0.000001219 0.000000247 0.000000535 23 6 -0.000001157 0.000013559 0.000002954 24 1 0.000000517 -0.000001638 0.000000040 25 8 -0.000001649 -0.000000312 0.000000067 26 6 0.000001912 -0.000011983 0.000006093 27 6 0.000002477 0.000002538 -0.000000970 28 1 -0.000000152 0.000001024 0.000001147 29 1 0.000000871 0.000000156 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016058 RMS 0.000003911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007581 RMS 0.000001481 Search for a saddle point. Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03248 0.00401 0.00596 0.01346 0.01412 Eigenvalues --- 0.01794 0.01937 0.02064 0.02151 0.02178 Eigenvalues --- 0.02197 0.02206 0.02212 0.02215 0.02221 Eigenvalues --- 0.02228 0.02260 0.02493 0.03034 0.03616 Eigenvalues --- 0.03708 0.04206 0.04488 0.04622 0.05284 Eigenvalues --- 0.05992 0.06683 0.07044 0.07623 0.08395 Eigenvalues --- 0.08793 0.09313 0.12996 0.14760 0.14904 Eigenvalues --- 0.15651 0.15818 0.15968 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16616 0.21694 0.21984 Eigenvalues --- 0.22006 0.23539 0.24990 0.25006 0.25106 Eigenvalues --- 0.28917 0.30325 0.31872 0.34250 0.34787 Eigenvalues --- 0.35588 0.35595 0.35641 0.35959 0.35982 Eigenvalues --- 0.36022 0.36084 0.36141 0.36148 0.36191 Eigenvalues --- 0.36345 0.38425 0.41164 0.41720 0.41966 Eigenvalues --- 0.42316 0.42649 0.42779 0.44562 0.46759 Eigenvalues --- 0.47162 0.47241 0.48281 0.49436 1.00346 Eigenvalues --- 1.00688 Eigenvectors required to have negative eigenvalues: R10 R12 D90 D26 D87 1 0.56074 0.52628 0.17705 -0.17026 -0.16333 D28 D22 D94 D9 D6 1 0.15404 -0.13301 -0.13062 0.12248 0.11509 RFO step: Lambda0=3.842793792D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006178 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 2.29612 -0.00000 0.00000 -0.00000 -0.00000 2.29612 R2 2.67860 0.00001 0.00000 0.00002 0.00002 2.67861 R3 2.81735 -0.00000 0.00000 -0.00000 -0.00000 2.81735 R4 2.68417 -0.00000 0.00000 -0.00001 -0.00001 2.68416 R5 2.69574 0.00000 0.00000 0.00001 0.00001 2.69575 R6 2.29477 -0.00000 0.00000 -0.00000 -0.00000 2.29477 R7 2.81420 0.00000 0.00000 0.00001 0.00001 2.81421 R8 2.04665 0.00000 0.00000 0.00000 0.00000 2.04666 R9 2.66358 -0.00000 0.00000 -0.00001 -0.00001 2.66357 R10 4.03165 -0.00001 0.00000 -0.00007 -0.00007 4.03158 R11 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R12 3.99327 0.00001 0.00000 0.00015 0.00015 3.99342 R13 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R14 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R15 2.63514 0.00000 0.00000 0.00000 0.00000 2.63514 R16 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 R18 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 R19 2.63745 0.00000 0.00000 0.00000 0.00000 2.63745 R20 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 R21 2.63370 0.00000 0.00000 0.00000 0.00000 2.63371 R22 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R23 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R24 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R25 2.69083 -0.00000 0.00000 -0.00001 -0.00001 2.69082 R26 2.59947 0.00000 0.00000 0.00000 0.00000 2.59947 R27 2.04445 -0.00000 0.00000 -0.00000 -0.00000 2.04445 R28 2.59655 0.00000 0.00000 -0.00000 -0.00000 2.59655 R29 2.59289 0.00000 0.00000 0.00000 0.00000 2.59289 R30 2.68910 0.00000 0.00000 0.00000 0.00000 2.68910 R31 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R32 2.04384 0.00000 0.00000 0.00000 0.00000 2.04385 A1 2.19312 0.00000 0.00000 0.00001 0.00001 2.19313 A2 2.22898 0.00000 0.00000 0.00000 0.00000 2.22899 A3 1.86101 -0.00000 0.00000 -0.00001 -0.00001 1.86100 A4 1.92678 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A5 2.18229 0.00000 0.00000 0.00002 0.00002 2.18231 A6 2.17360 -0.00000 0.00000 -0.00002 -0.00002 2.17358 A7 2.18781 0.00000 0.00000 -0.00000 -0.00000 2.18781 A8 1.86037 0.00000 0.00000 0.00000 0.00000 1.86038 A9 2.23497 -0.00000 0.00000 -0.00000 -0.00000 2.23497 A10 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 A11 1.88543 -0.00000 0.00000 -0.00001 -0.00001 1.88541 A12 1.86562 -0.00000 0.00000 -0.00003 -0.00003 1.86560 A13 2.17860 0.00000 0.00000 -0.00001 -0.00001 2.17859 A14 1.64423 0.00000 0.00000 0.00005 0.00005 1.64428 A15 1.74078 0.00000 0.00000 0.00002 0.00002 1.74081 A16 1.88437 0.00000 0.00000 0.00001 0.00001 1.88439 A17 2.06141 -0.00000 0.00000 0.00002 0.00002 2.06143 A18 1.86155 -0.00000 0.00000 -0.00005 -0.00005 1.86150 A19 2.17576 -0.00000 0.00000 0.00001 0.00001 2.17577 A20 1.75290 -0.00000 0.00000 -0.00003 -0.00003 1.75288 A21 1.64693 0.00000 0.00000 -0.00000 -0.00000 1.64693 A22 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0.00000 -0.00008 -0.00008 3.04398 D2 -0.06408 -0.00000 0.00000 0.00000 0.00000 -0.06408 D3 -0.10945 -0.00000 0.00000 -0.00004 -0.00004 -0.10948 D4 3.06560 0.00000 0.00000 0.00004 0.00004 3.06564 D5 -3.08695 0.00000 0.00000 0.00002 0.00002 -3.08693 D6 -0.49814 0.00000 0.00000 0.00009 0.00009 -0.49805 D7 1.32519 0.00000 0.00000 0.00007 0.00007 1.32525 D8 0.06688 -0.00000 0.00000 -0.00002 -0.00002 0.06686 D9 2.65569 0.00000 0.00000 0.00005 0.00005 2.65574 D10 -1.80417 0.00000 0.00000 0.00002 0.00002 -1.80415 D11 -3.04169 0.00000 0.00000 0.00010 0.00010 -3.04159 D12 0.10832 0.00000 0.00000 0.00008 0.00008 0.10839 D13 0.06665 -0.00000 0.00000 0.00002 0.00002 0.06667 D14 -3.06653 -0.00000 0.00000 -0.00000 -0.00000 -3.06653 D15 0.63020 -0.00000 0.00000 -0.00003 -0.00003 0.63018 D16 -2.51268 -0.00000 0.00000 -0.00001 -0.00001 -2.51269 D17 -2.47332 0.00000 0.00000 0.00006 0.00006 -2.47326 D18 0.66697 0.00000 0.00000 0.00009 0.00009 0.66706 D19 -2.66347 -0.00000 0.00000 -0.00004 -0.00004 -2.66350 D20 -0.06363 -0.00000 0.00000 -0.00009 -0.00009 -0.06372 D21 1.79591 -0.00000 0.00000 -0.00008 -0.00008 1.79583 D22 0.48684 -0.00000 0.00000 -0.00006 -0.00006 0.48678 D23 3.08667 -0.00000 0.00000 -0.00011 -0.00011 3.08657 D24 -1.33697 -0.00000 0.00000 -0.00010 -0.00010 -1.33706 D25 -0.00189 0.00000 0.00000 0.00006 0.00006 -0.00183 D26 -2.54541 -0.00000 0.00000 -0.00001 -0.00001 -2.54542 D27 1.94378 -0.00000 0.00000 0.00001 0.00001 1.94378 D28 2.55344 0.00000 0.00000 0.00001 0.00001 2.55345 D29 0.00992 -0.00000 0.00000 -0.00007 -0.00007 0.00985 D30 -1.78407 -0.00000 0.00000 -0.00005 -0.00005 -1.78413 D31 -1.94729 0.00000 0.00000 0.00009 0.00009 -1.94720 D32 1.79237 0.00000 0.00000 0.00001 0.00001 1.79239 D33 -0.00162 0.00000 0.00000 0.00003 0.00003 -0.00159 D34 -2.60848 0.00000 0.00000 -0.00002 -0.00002 -2.60850 D35 -0.71186 0.00000 0.00000 -0.00001 -0.00001 -0.71187 D36 1.64377 -0.00000 0.00000 -0.00003 -0.00003 1.64374 D37 1.55873 0.00000 0.00000 -0.00002 -0.00002 1.55871 D38 -2.82783 0.00000 0.00000 -0.00001 -0.00001 -2.82784 D39 -0.47220 -0.00000 0.00000 -0.00003 -0.00003 -0.47223 D40 -0.64760 -0.00000 0.00000 -0.00003 -0.00003 -0.64763 D41 1.24903 -0.00000 0.00000 -0.00002 -0.00002 1.24900 D42 -2.67853 -0.00000 0.00000 -0.00004 -0.00004 -2.67857 D43 0.71611 0.00000 0.00000 -0.00004 -0.00004 0.71607 D44 -1.63837 0.00000 0.00000 -0.00005 -0.00005 -1.63841 D45 2.61322 0.00000 0.00000 -0.00004 -0.00004 2.61318 D46 -1.24718 -0.00000 0.00000 -0.00003 -0.00003 -1.24721 D47 2.68153 -0.00000 0.00000 -0.00004 -0.00004 2.68149 D48 0.64993 -0.00000 0.00000 -0.00003 -0.00003 0.64990 D49 2.82916 0.00000 0.00000 -0.00003 -0.00003 2.82913 D50 0.47468 0.00000 0.00000 -0.00004 -0.00004 0.47464 D51 -1.55692 0.00000 0.00000 -0.00003 -0.00003 -1.55695 D52 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D53 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D54 0.00888 -0.00000 0.00000 -0.00002 -0.00002 0.00886 D55 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D56 -3.13792 -0.00000 0.00000 -0.00002 -0.00002 -3.13794 D57 -0.01791 -0.00000 0.00000 -0.00002 -0.00002 -0.01794 D58 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D59 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D60 -0.01233 0.00000 0.00000 0.00002 0.00002 -0.01231 D61 3.13560 0.00000 0.00000 0.00001 0.00001 3.13561 D62 -3.13654 0.00000 0.00000 0.00001 0.00001 -3.13653 D63 0.01139 0.00000 0.00000 0.00000 0.00000 0.01139 D64 0.00442 -0.00000 0.00000 -0.00001 -0.00001 0.00441 D65 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D66 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D67 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D68 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D69 -3.13765 -0.00000 0.00000 0.00000 0.00000 -3.13765 D70 -3.13687 -0.00000 0.00000 -0.00001 -0.00001 -3.13688 D71 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D72 -0.01038 0.00000 0.00000 0.00001 0.00001 -0.01038 D73 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D74 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D75 0.01434 0.00000 0.00000 0.00001 0.00001 0.01434 D76 -1.66482 -0.00000 0.00000 -0.00002 -0.00002 -1.66484 D77 0.43494 -0.00000 0.00000 -0.00003 -0.00003 0.43491 D78 2.97600 0.00000 0.00000 0.00001 0.00001 2.97601 D79 1.33145 -0.00000 0.00000 -0.00002 -0.00002 1.33143 D80 -2.85197 -0.00000 0.00000 -0.00003 -0.00003 -2.85200 D81 -0.31092 0.00000 0.00000 0.00001 0.00001 -0.31090 D82 2.99273 -0.00000 0.00000 -0.00001 -0.00001 2.99272 D83 -0.00658 -0.00000 0.00000 -0.00002 -0.00002 -0.00660 D84 0.00183 -0.00000 0.00000 -0.00001 -0.00001 0.00182 D85 -2.99748 -0.00000 0.00000 -0.00002 -0.00002 -2.99750 D86 -1.28521 0.00000 0.00000 0.00003 0.00003 -1.28518 D87 0.49239 -0.00000 0.00000 -0.00001 -0.00001 0.49238 D88 3.11831 0.00000 0.00000 0.00003 0.00003 3.11835 D89 1.27795 0.00000 0.00000 0.00003 0.00003 1.27798 D90 -0.49146 -0.00000 0.00000 0.00000 0.00000 -0.49146 D91 -3.12941 0.00000 0.00000 0.00003 0.00003 -3.12938 D92 -1.32432 -0.00000 0.00000 -0.00003 -0.00003 -1.32435 D93 1.67998 -0.00000 0.00000 -0.00002 -0.00002 1.67997 D94 0.30838 0.00000 0.00000 0.00001 0.00001 0.30839 D95 -2.97050 0.00000 0.00000 0.00002 0.00002 -2.97048 D96 2.86247 0.00000 0.00000 -0.00001 -0.00001 2.86246 D97 -0.41641 -0.00000 0.00000 -0.00000 -0.00000 -0.41641 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.623562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2151 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4175 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4909 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4265 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2143 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4892 -DE/DX = 0.0 ! ! R8 R(6,7) 1.083 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4095 -DE/DX = 0.0 ! ! R10 R(6,26) 2.1335 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R12 R(8,23) 2.1131 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4009 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4011 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3945 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0819 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3953 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0866 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0865 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0827 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0816 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4239 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3756 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0819 -DE/DX = 0.0 ! ! R28 R(23,25) 1.374 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3721 -DE/DX = 0.0 ! ! R30 R(26,27) 1.423 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0818 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.6564 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.7114 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.6282 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.3961 -DE/DX = 0.0 ! ! A5 A(1,3,10) 125.0359 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.5381 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.3524 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.5915 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.0542 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2641 -DE/DX = 0.0 ! ! A11 A(4,6,8) 108.027 -DE/DX = 0.0 ! ! A12 A(4,6,26) 106.8924 -DE/DX = 0.0 ! ! A13 A(7,6,8) 124.8243 -DE/DX = 0.0 ! ! A14 A(7,6,26) 94.2072 -DE/DX = 0.0 ! ! A15 A(8,6,26) 99.7395 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9667 -DE/DX = 0.0 ! ! A17 A(1,8,9) 118.1102 -DE/DX = 0.0 ! ! A18 A(1,8,23) 106.6591 -DE/DX = 0.0 ! ! A19 A(6,8,9) 124.6619 -DE/DX = 0.0 ! ! A20 A(6,8,23) 100.434 -DE/DX = 0.0 ! ! A21 A(9,8,23) 94.3619 -DE/DX = 0.0 ! ! A22 A(3,10,11) 120.2489 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.83 -DE/DX = 0.0 ! ! A24 A(11,10,15) 119.9211 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.6457 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.8618 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.485 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.6613 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.1849 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1529 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.4409 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.2905 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2684 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5302 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1871 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.2825 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.7958 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8881 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.3046 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4069 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.1691 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8191 -DE/DX = 0.0 ! ! A43 A(8,23,21) 101.1316 -DE/DX = 0.0 ! ! A44 A(8,23,24) 105.8055 -DE/DX = 0.0 ! ! A45 A(8,23,25) 90.3519 -DE/DX = 0.0 ! ! A46 A(21,23,24) 127.8676 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.2603 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.2249 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.2759 -DE/DX = 0.0 ! ! A50 A(6,26,25) 89.9207 -DE/DX = 0.0 ! ! A51 A(6,26,27) 100.8199 -DE/DX = 0.0 ! ! A52 A(6,26,29) 105.787 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.3403 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.3213 -DE/DX = 0.0 ! ! A55 A(27,26,29) 128.0894 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.886 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.1476 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.4271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 174.4118 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -3.6716 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -6.2709 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 175.6458 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -176.8691 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -28.5412 -DE/DX = 0.0 ! ! D7 D(2,1,8,23) 75.9275 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.832 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 152.1599 -DE/DX = 0.0 ! ! D10 D(3,1,8,23) -103.3713 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -174.2759 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 6.2061 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 3.8189 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -175.6991 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 36.1081 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -143.9662 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -141.7109 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 38.2148 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -152.6054 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -3.6459 -DE/DX = 0.0 ! ! D21 D(3,4,6,26) 102.8982 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 27.8939 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 176.8534 -DE/DX = 0.0 ! ! D24 D(5,4,6,26) -76.6026 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.1084 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -145.8413 -DE/DX = 0.0 ! ! D27 D(4,6,8,23) 111.3703 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 146.3014 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 0.5685 -DE/DX = 0.0 ! ! D30 D(7,6,8,23) -102.2199 -DE/DX = 0.0 ! ! D31 D(26,6,8,1) -111.5717 -DE/DX = 0.0 ! ! D32 D(26,6,8,9) 102.6954 -DE/DX = 0.0 ! ! D33 D(26,6,8,23) -0.093 -DE/DX = 0.0 ! ! D34 D(4,6,26,25) -149.4551 -DE/DX = 0.0 ! ! D35 D(4,6,26,27) -40.7867 -DE/DX = 0.0 ! ! D36 D(4,6,26,29) 94.1811 -DE/DX = 0.0 ! ! D37 D(7,6,26,25) 89.3088 -DE/DX = 0.0 ! ! D38 D(7,6,26,27) -162.0228 -DE/DX = 0.0 ! ! D39 D(7,6,26,29) -27.055 -DE/DX = 0.0 ! ! D40 D(8,6,26,25) -37.1045 -DE/DX = 0.0 ! ! D41 D(8,6,26,27) 71.5639 -DE/DX = 0.0 ! ! D42 D(8,6,26,29) -153.4683 -DE/DX = 0.0 ! ! D43 D(1,8,23,21) 41.03 -DE/DX = 0.0 ! ! D44 D(1,8,23,24) -93.8715 -DE/DX = 0.0 ! ! D45 D(1,8,23,25) 149.7266 -DE/DX = 0.0 ! ! D46 D(6,8,23,21) -71.4584 -DE/DX = 0.0 ! ! D47 D(6,8,23,24) 153.6401 -DE/DX = 0.0 ! ! D48 D(6,8,23,25) 37.2382 -DE/DX = 0.0 ! ! D49 D(9,8,23,21) 162.0987 -DE/DX = 0.0 ! ! D50 D(9,8,23,24) 27.1972 -DE/DX = 0.0 ! ! D51 D(9,8,23,25) -89.2047 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.5657 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) -0.5553 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.5087 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.5191 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) -179.7897 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -1.0264 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.1363 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 178.8995 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7064 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6564 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) -179.7105 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.6523 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.2532 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.6153 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.8869 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0183 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.4018 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.7742 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.7296 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) 0.0944 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.595 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.353 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.5794 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.8214 -DE/DX = 0.0 ! ! D76 D(22,21,23,8) -95.387 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 24.9202 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 170.512 -DE/DX = 0.0 ! ! D79 D(27,21,23,8) 76.2867 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -163.4061 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.8143 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 171.4706 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.3771 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.105 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.7427 -DE/DX = 0.0 ! ! D86 D(8,23,25,26) -73.6369 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.212 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) 178.6662 -DE/DX = 0.0 ! ! D89 D(23,25,26,6) 73.221 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -28.1586 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) -179.3019 -DE/DX = 0.0 ! ! D92 D(6,26,27,21) -75.8781 -DE/DX = 0.0 ! ! D93 D(6,26,27,28) 96.2559 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.6691 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.1969 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 164.0074 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.8586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011874 -0.051282 -0.021206 2 8 0 -0.021007 -0.082379 1.193418 3 7 0 1.145976 -0.019912 -0.838257 4 6 0 0.787271 -0.117857 -2.209124 5 8 0 1.567651 -0.216198 -3.134303 6 6 0 -0.699913 -0.063324 -2.264484 7 1 0 -1.200607 -0.551829 -3.091313 8 6 0 -1.184407 -0.021397 -0.941530 9 1 0 -2.106685 -0.481685 -0.608295 10 6 0 2.486567 0.054774 -0.356377 11 6 0 2.851383 -0.610944 0.820965 12 6 0 4.163175 -0.521966 1.285493 13 6 0 5.119055 0.211247 0.581626 14 6 0 4.752184 0.864636 -0.595832 15 6 0 3.441605 0.795760 -1.064903 16 1 0 3.163433 1.295364 -1.984255 17 1 0 5.487726 1.436028 -1.155613 18 1 0 6.140956 0.271405 0.945757 19 1 0 4.436605 -1.036734 2.202578 20 1 0 2.111328 -1.176428 1.371502 21 6 0 -0.753549 2.710773 -0.875069 22 1 0 -0.256898 3.093995 0.006031 23 6 0 -1.954333 1.945476 -0.878093 24 1 0 -2.735280 1.932221 -0.129491 25 8 0 -2.386310 1.827344 -2.177098 26 6 0 -1.224786 1.903332 -2.903557 27 6 0 -0.287314 2.682045 -2.168908 28 1 0 0.660236 3.042483 -2.545733 29 1 0 -1.345458 1.841638 -3.976847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215056 0.000000 3 N 1.417453 2.343812 0.000000 4 C 2.330248 3.497409 1.420402 0.000000 5 O 3.494778 4.612040 2.342684 1.214339 0.000000 6 C 2.346452 3.523970 2.333091 1.489212 2.433475 7 H 3.330044 4.468866 3.296308 2.217712 2.788861 8 C 1.490880 2.432123 2.332671 2.345979 3.524206 9 H 2.217690 2.784900 3.293314 3.327162 4.466760 10 C 2.523053 2.951034 1.426524 2.519937 2.938487 11 C 3.036563 2.944270 2.451683 3.699343 4.177073 12 C 4.400004 4.208217 3.723689 4.875693 5.134670 13 C 5.172887 5.184664 4.225501 5.163424 5.157839 14 C 4.885218 5.184747 3.721013 4.391872 4.213465 15 C 3.705847 4.226207 2.446754 3.031407 2.969542 16 H 3.968575 4.704937 2.667095 2.773789 2.480715 17 H 5.809008 6.178159 4.590346 5.061495 4.691701 18 H 6.236703 6.177077 5.312005 6.226295 6.148151 19 H 5.070040 4.668994 4.594437 5.798715 6.114449 20 H 2.777333 2.403229 2.674410 3.961640 4.638956 21 C 2.984646 3.552036 3.326588 3.486398 4.365692 22 H 3.154924 3.399248 3.518138 4.038960 4.914067 23 C 2.914523 3.484409 3.671001 3.680404 4.708257 24 H 3.370897 3.629873 4.401967 4.575594 5.670962 25 O 3.716860 4.538951 4.204984 3.722424 4.552594 26 C 3.687767 4.709283 3.685763 2.935271 3.513311 27 C 3.487057 4.360986 3.335495 2.999300 3.573891 28 H 4.049241 4.920377 3.539729 3.180753 3.433485 29 H 4.583524 5.673417 4.418525 3.393081 3.664802 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 C 1.409504 2.214315 0.000000 9 H 2.212915 2.644102 1.083285 0.000000 10 C 3.715975 4.630668 3.718098 4.631329 0.000000 11 C 4.736199 5.632764 4.443147 5.161582 1.400859 12 C 6.038402 6.922967 5.814364 6.549748 2.416481 13 C 6.483526 7.349210 6.489049 7.355772 2.798987 14 C 5.776752 6.608292 6.012294 6.989765 2.417899 15 C 4.396497 5.241418 4.699251 5.711731 1.401131 16 H 4.104875 4.866471 4.660992 5.729337 2.155736 17 H 6.462548 7.241016 6.832810 7.851895 3.399059 18 H 7.564071 8.418681 7.570239 8.426494 3.885491 19 H 6.876481 7.748456 6.520131 7.143090 3.397395 20 H 4.728897 5.592473 4.188805 4.711040 2.154583 21 C 3.103057 3.969405 2.766732 3.477633 4.221578 22 H 3.914098 4.876081 3.385825 4.072419 4.110329 23 C 2.744253 3.420962 2.113149 2.446858 4.854743 24 H 3.561336 4.159101 2.623211 2.539946 5.553735 25 O 2.534994 2.811076 2.527655 2.805520 5.495631 26 C 2.133458 2.462449 2.748775 3.425533 4.866152 27 C 2.777845 3.484664 3.101585 3.969233 4.228739 28 H 3.402226 4.084051 3.919635 4.881524 4.129791 29 H 2.641553 2.556138 3.565107 4.162263 5.566426 11 12 13 14 15 11 C 0.000000 12 C 1.394454 0.000000 13 C 2.423968 1.395255 0.000000 14 C 2.792435 2.410182 1.395678 0.000000 15 C 2.425629 2.789520 2.422096 1.393696 0.000000 16 H 3.405972 3.872134 3.403456 2.153457 1.082678 17 H 3.879080 3.398113 2.157314 1.086677 2.145876 18 H 3.408137 2.157887 1.086504 2.158033 3.406493 19 H 2.145479 1.086644 2.156544 3.397925 3.876144 20 H 1.081917 2.155410 3.405285 3.874334 3.405177 21 C 5.187087 6.268397 6.546531 5.813716 4.615477 22 H 4.904294 5.852285 6.127186 5.515721 4.484162 23 C 5.702367 6.942137 7.427728 6.798916 5.520225 24 H 6.211430 7.457472 8.072051 7.577554 6.349838 25 O 6.508998 7.772036 8.157992 7.374639 6.022104 26 C 6.067026 7.242951 7.433302 6.490660 5.136397 27 C 5.443761 6.481159 6.549740 5.583376 4.322237 28 H 5.429854 6.297155 6.138187 5.028834 3.869966 29 H 6.829908 7.976458 8.076372 7.040386 5.699935 16 17 18 19 20 16 H 0.000000 17 H 2.471594 0.000000 18 H 4.301058 2.489741 0.000000 19 H 4.958752 4.300797 2.489103 0.000000 20 H 4.298579 4.960978 4.302949 2.473280 0.000000 21 C 4.310037 6.376300 7.536585 7.103057 5.325874 22 H 4.346835 6.090893 7.055681 6.626969 5.070456 23 C 5.276150 7.464636 8.465379 7.695986 5.597907 24 H 6.216152 8.301624 9.094065 8.104886 5.950319 25 O 5.578515 7.949655 9.213437 8.598644 6.468690 26 C 4.524512 6.952087 8.469626 8.171167 6.236242 27 C 3.723524 5.994198 7.538897 7.433345 5.759844 28 H 3.103816 5.274258 7.064536 7.310775 5.937138 29 H 4.959732 7.403803 9.096376 8.938824 7.047194 21 22 23 24 25 21 C 0.000000 22 H 1.081601 0.000000 23 C 1.423928 2.232052 0.000000 24 H 2.255945 2.740522 1.081878 0.000000 25 O 2.267517 3.302250 1.374035 2.079777 0.000000 26 C 2.233560 3.289406 2.153258 3.158777 1.372099 27 C 1.375579 2.213818 2.233313 3.273224 2.266356 28 H 2.213580 2.712064 3.289440 4.312822 3.300591 29 H 3.275176 4.314705 3.159713 4.091694 2.079104 26 27 28 29 26 C 0.000000 27 C 1.423010 0.000000 28 H 2.231370 1.081556 0.000000 29 H 1.081813 2.257121 2.740971 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393438 1.383173 -0.417473 2 8 0 -0.027426 2.447207 -0.008733 3 7 0 -0.363916 0.192945 -0.555116 4 6 0 0.412846 -0.818518 -1.180515 5 8 0 0.003250 -1.910392 -1.519132 6 6 0 1.792171 -0.273378 -1.314815 7 1 0 2.413516 -0.643139 -2.121156 8 6 0 1.782004 1.057946 -0.852025 9 1 0 2.389400 1.856720 -1.260112 10 6 0 -1.727023 0.039709 -0.163415 11 6 0 -2.628272 1.101493 -0.314315 12 6 0 -3.955792 0.940903 0.081162 13 6 0 -4.398468 -0.271173 0.611866 14 6 0 -3.498323 -1.328659 0.751080 15 6 0 -2.165425 -1.178298 0.372710 16 1 0 -1.472667 -2.004319 0.472549 17 1 0 -3.830903 -2.279136 1.159553 18 1 0 -5.435637 -0.391677 0.912284 19 1 0 -4.647164 1.771278 -0.034062 20 1 0 -2.286957 2.044111 -0.721155 21 6 0 2.034626 0.150819 1.749534 22 1 0 1.372447 0.599586 2.477537 23 6 0 2.936611 0.860553 0.906758 24 1 0 3.380806 1.832020 1.078228 25 8 0 3.749868 -0.052889 0.280492 26 6 0 2.968619 -1.179083 0.217279 27 6 0 2.054442 -1.151637 1.307455 28 1 0 1.414952 -1.969679 1.610149 29 1 0 3.435370 -2.040876 -0.240734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530860 0.3038704 0.2792298 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22100 -19.13624 -19.13551 -14.38488 -10.30365 Alpha occ. eigenvalues -- -10.30300 -10.27991 -10.27948 -10.23195 -10.21674 Alpha occ. eigenvalues -- -10.21597 -10.21288 -10.21196 -10.18885 -10.18828 Alpha occ. eigenvalues -- -10.18790 -10.18675 -10.18636 -1.12627 -1.06094 Alpha occ. eigenvalues -- -1.04221 -0.95447 -0.85615 -0.83019 -0.80706 Alpha occ. eigenvalues -- -0.76584 -0.74393 -0.73369 -0.67055 -0.63115 Alpha occ. eigenvalues -- -0.61737 -0.61038 -0.60021 -0.58025 -0.56398 Alpha occ. eigenvalues -- -0.55885 -0.50476 -0.49772 -0.48372 -0.46629 Alpha occ. eigenvalues -- -0.46523 -0.45618 -0.44620 -0.43271 -0.43036 Alpha occ. eigenvalues -- -0.42400 -0.42299 -0.42287 -0.41264 -0.41116 Alpha occ. eigenvalues -- -0.39034 -0.38860 -0.36500 -0.36042 -0.34679 Alpha occ. eigenvalues -- -0.30607 -0.29690 -0.27993 -0.27753 -0.26233 Alpha occ. eigenvalues -- -0.25411 -0.24623 -0.22805 Alpha virt. eigenvalues -- -0.05666 -0.02394 0.00065 0.00425 0.00661 Alpha virt. eigenvalues -- 0.07489 0.08726 0.09389 0.11717 0.11903 Alpha virt. eigenvalues -- 0.13018 0.13241 0.13942 0.15382 0.16168 Alpha virt. eigenvalues -- 0.17015 0.17413 0.18159 0.19052 0.19208 Alpha virt. eigenvalues -- 0.20058 0.20720 0.22985 0.23508 0.25737 Alpha virt. eigenvalues -- 0.26300 0.30446 0.30857 0.31426 0.33351 Alpha virt. eigenvalues -- 0.33971 0.35880 0.36514 0.38859 0.40814 Alpha virt. eigenvalues -- 0.43833 0.44304 0.47362 0.49511 0.50308 Alpha virt. eigenvalues -- 0.51804 0.52848 0.52948 0.54084 0.54839 Alpha virt. eigenvalues -- 0.55505 0.56172 0.56496 0.57216 0.58144 Alpha virt. eigenvalues -- 0.59627 0.59664 0.60630 0.60727 0.61419 Alpha virt. eigenvalues -- 0.61850 0.61958 0.62350 0.64273 0.65934 Alpha virt. eigenvalues -- 0.66652 0.67365 0.68312 0.69798 0.70882 Alpha virt. eigenvalues -- 0.72117 0.73796 0.76636 0.76727 0.77427 Alpha virt. eigenvalues -- 0.79774 0.80194 0.81190 0.82669 0.83135 Alpha virt. eigenvalues -- 0.84360 0.84722 0.85091 0.86681 0.87388 Alpha virt. eigenvalues -- 0.88399 0.89084 0.90007 0.91450 0.91707 Alpha virt. eigenvalues -- 0.92858 0.93807 0.95787 0.96389 0.96952 Alpha virt. eigenvalues -- 0.99319 1.01231 1.02956 1.04023 1.05814 Alpha virt. eigenvalues -- 1.06665 1.08417 1.08585 1.10256 1.11299 Alpha virt. eigenvalues -- 1.12523 1.15751 1.16236 1.17445 1.19083 Alpha virt. eigenvalues -- 1.20116 1.22717 1.26130 1.27712 1.28442 Alpha virt. eigenvalues -- 1.30212 1.35966 1.37002 1.39884 1.40417 Alpha virt. eigenvalues -- 1.41401 1.42286 1.43517 1.45661 1.46266 Alpha virt. eigenvalues -- 1.47856 1.48436 1.49480 1.51261 1.51483 Alpha virt. eigenvalues -- 1.52400 1.54721 1.57392 1.59068 1.62246 Alpha virt. eigenvalues -- 1.66147 1.66878 1.67802 1.74434 1.74990 Alpha virt. eigenvalues -- 1.75623 1.79234 1.80016 1.80814 1.81803 Alpha virt. eigenvalues -- 1.82253 1.86674 1.87542 1.88822 1.89760 Alpha virt. eigenvalues -- 1.90675 1.92450 1.94001 1.94837 1.97549 Alpha virt. eigenvalues -- 1.98176 1.98813 2.00707 2.02076 2.03406 Alpha virt. eigenvalues -- 2.06415 2.07354 2.07718 2.08789 2.12073 Alpha virt. eigenvalues -- 2.15203 2.16039 2.16928 2.17117 2.17895 Alpha virt. eigenvalues -- 2.18555 2.22602 2.24683 2.25365 2.25814 Alpha virt. eigenvalues -- 2.28204 2.30809 2.31330 2.32517 2.35326 Alpha virt. eigenvalues -- 2.37536 2.40521 2.42111 2.42318 2.44507 Alpha virt. eigenvalues -- 2.45054 2.47531 2.55778 2.56604 2.58478 Alpha virt. eigenvalues -- 2.60985 2.61947 2.62943 2.64278 2.67246 Alpha virt. eigenvalues -- 2.68586 2.69478 2.71621 2.73779 2.74191 Alpha virt. eigenvalues -- 2.75174 2.77715 2.78787 2.79911 2.81964 Alpha virt. eigenvalues -- 2.85732 2.90283 2.93590 2.94601 2.99121 Alpha virt. eigenvalues -- 2.99985 3.05506 3.08139 3.16990 3.32388 Alpha virt. eigenvalues -- 3.43315 3.99993 4.06132 4.07007 4.09267 Alpha virt. eigenvalues -- 4.12079 4.16008 4.18282 4.20134 4.33254 Alpha virt. eigenvalues -- 4.36021 4.38403 4.43703 4.50066 4.56401 Alpha virt. eigenvalues -- 4.62319 4.64920 4.77147 4.98772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.346071 0.578244 0.222259 -0.033274 0.000086 -0.029142 2 O 0.578244 8.058644 -0.083703 0.000045 -0.000020 0.004078 3 N 0.222259 -0.083703 7.494646 0.216262 -0.084759 -0.112209 4 C -0.033274 0.000045 0.216262 4.352682 0.582794 0.343591 5 O 0.000086 -0.000020 -0.084759 0.582794 8.053980 -0.071829 6 C -0.029142 0.004078 -0.112209 0.343591 -0.071829 5.408997 7 H 0.002930 -0.000043 0.003727 -0.027770 0.000763 0.358700 8 C 0.353312 -0.069734 -0.112564 -0.024702 0.004256 0.353166 9 H -0.028114 0.000843 0.003870 0.002511 -0.000045 -0.027803 10 C -0.020556 0.000287 0.189006 -0.017361 0.001904 0.005912 11 C -0.001662 -0.003521 -0.055432 0.002774 -0.000004 -0.000550 12 C 0.000106 0.000177 0.004924 -0.000051 -0.000007 0.000002 13 C 0.000011 0.000003 0.000313 0.000011 0.000004 0.000000 14 C -0.000059 -0.000007 0.004907 0.000058 0.000037 -0.000005 15 C 0.003380 0.000070 -0.055595 -0.001429 -0.002105 0.000550 16 H -0.000070 0.000002 -0.011544 0.003996 0.008811 -0.000135 17 H 0.000001 -0.000000 -0.000116 -0.000006 -0.000004 -0.000000 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 19 H -0.000005 -0.000005 -0.000117 0.000001 -0.000000 -0.000000 20 H 0.003830 0.011728 -0.011375 -0.000101 0.000003 -0.000025 21 C -0.003583 -0.001399 0.003634 -0.000454 0.000099 -0.034313 22 H 0.001318 0.000378 -0.000286 -0.000147 0.000002 0.000045 23 C -0.012623 -0.000585 -0.002626 0.000487 0.000022 -0.024801 24 H -0.000054 0.000382 -0.000016 -0.000048 0.000000 0.001431 25 O 0.001071 0.000014 0.000087 0.001239 0.000014 -0.045357 26 C -0.000140 0.000017 -0.002170 -0.012075 -0.000666 0.138431 27 C -0.001086 0.000072 0.003487 -0.003419 -0.001220 -0.009136 28 H -0.000192 0.000001 -0.000181 0.001145 0.000187 0.000434 29 H -0.000050 0.000000 -0.000016 0.000122 0.000366 -0.015500 7 8 9 10 11 12 1 C 0.002930 0.353312 -0.028114 -0.020556 -0.001662 0.000106 2 O -0.000043 -0.069734 0.000843 0.000287 -0.003521 0.000177 3 N 0.003727 -0.112564 0.003870 0.189006 -0.055432 0.004924 4 C -0.027770 -0.024702 0.002511 -0.017361 0.002774 -0.000051 5 O 0.000763 0.004256 -0.000045 0.001904 -0.000004 -0.000007 6 C 0.358700 0.353166 -0.027803 0.005912 -0.000550 0.000002 7 H 0.527758 -0.028109 -0.003269 -0.000067 0.000004 -0.000000 8 C -0.028109 5.392555 0.358800 0.005619 0.000702 -0.000004 9 H -0.003269 0.358800 0.528728 -0.000043 -0.000005 -0.000000 10 C -0.000067 0.005619 -0.000043 4.579074 0.537996 -0.008633 11 C 0.000004 0.000702 -0.000005 0.537996 4.964342 0.519256 12 C -0.000000 -0.000004 -0.000000 -0.008633 0.519256 4.874148 13 C -0.000000 0.000000 0.000000 -0.038501 -0.036165 0.545563 14 C 0.000000 0.000002 -0.000000 -0.008676 -0.043123 -0.023820 15 C -0.000001 -0.000516 0.000002 0.533519 -0.066363 -0.043518 16 H 0.000002 0.000008 0.000000 -0.035585 0.005981 0.000199 17 H -0.000000 -0.000000 0.000000 0.003715 0.000743 0.004674 18 H -0.000000 0.000000 -0.000000 0.000535 0.004793 -0.043185 19 H 0.000000 -0.000000 0.000000 0.003640 -0.039165 0.358287 20 H 0.000001 0.000170 -0.000001 -0.033521 0.349999 -0.040926 21 C 0.000800 -0.011123 0.000568 0.000162 -0.000014 -0.000001 22 H 0.000005 0.000542 -0.000054 0.000198 0.000006 -0.000000 23 C 0.000823 0.140213 -0.011280 -0.000009 -0.000002 0.000000 24 H -0.000052 -0.015706 -0.001829 0.000001 -0.000000 -0.000000 25 O -0.000625 -0.045658 -0.000633 0.000001 -0.000000 -0.000000 26 C -0.010090 -0.024952 0.000809 0.000065 0.000000 -0.000000 27 C 0.000443 -0.031571 0.000830 0.000207 -0.000005 -0.000000 28 H -0.000053 0.000156 0.000005 0.000025 0.000001 -0.000000 29 H -0.001714 0.001369 -0.000051 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000011 -0.000059 0.003380 -0.000070 0.000001 0.000000 2 O 0.000003 -0.000007 0.000070 0.000002 -0.000000 0.000000 3 N 0.000313 0.004907 -0.055595 -0.011544 -0.000116 0.000004 4 C 0.000011 0.000058 -0.001429 0.003996 -0.000006 0.000000 5 O 0.000004 0.000037 -0.002105 0.008811 -0.000004 0.000000 6 C 0.000000 -0.000005 0.000550 -0.000135 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000001 0.000002 -0.000000 -0.000000 8 C 0.000000 0.000002 -0.000516 0.000008 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000 10 C -0.038501 -0.008676 0.533519 -0.035585 0.003715 0.000535 11 C -0.036165 -0.043123 -0.066363 0.005981 0.000743 0.004793 12 C 0.545563 -0.023820 -0.043518 0.000199 0.004674 -0.043185 13 C 4.856760 0.546047 -0.036777 0.004714 -0.042698 0.359913 14 C 0.546047 4.866241 0.526057 -0.041026 0.357818 -0.043403 15 C -0.036777 0.526057 4.964429 0.348293 -0.039598 0.004878 16 H 0.004714 -0.041026 0.348293 0.573003 -0.005685 -0.000158 17 H -0.042698 0.357818 -0.039598 -0.005685 0.595384 -0.005556 18 H 0.359913 -0.043403 0.004878 -0.000158 -0.005556 0.598719 19 H -0.043065 0.004687 0.000763 0.000014 -0.000192 -0.005556 20 H 0.004583 0.000204 0.005801 -0.000147 0.000013 -0.000150 21 C 0.000000 0.000001 -0.000039 0.000084 -0.000000 0.000000 22 H -0.000000 -0.000001 0.000029 0.000003 0.000000 -0.000000 23 C -0.000000 -0.000000 0.000016 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 -0.000003 -0.000025 0.000000 0.000000 27 C 0.000000 0.000002 -0.000214 0.000243 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000203 0.000849 -0.000001 -0.000000 29 H 0.000000 0.000000 -0.000001 0.000002 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000005 0.003830 -0.003583 0.001318 -0.012623 -0.000054 2 O -0.000005 0.011728 -0.001399 0.000378 -0.000585 0.000382 3 N -0.000117 -0.011375 0.003634 -0.000286 -0.002626 -0.000016 4 C 0.000001 -0.000101 -0.000454 -0.000147 0.000487 -0.000048 5 O -0.000000 0.000003 0.000099 0.000002 0.000022 0.000000 6 C -0.000000 -0.000025 -0.034313 0.000045 -0.024801 0.001431 7 H 0.000000 0.000001 0.000800 0.000005 0.000823 -0.000052 8 C -0.000000 0.000170 -0.011123 0.000542 0.140213 -0.015706 9 H 0.000000 -0.000001 0.000568 -0.000054 -0.011280 -0.001829 10 C 0.003640 -0.033521 0.000162 0.000198 -0.000009 0.000001 11 C -0.039165 0.349999 -0.000014 0.000006 -0.000002 -0.000000 12 C 0.358287 -0.040926 -0.000001 -0.000000 0.000000 -0.000000 13 C -0.043065 0.004583 0.000000 -0.000000 -0.000000 0.000000 14 C 0.004687 0.000204 0.000001 -0.000001 -0.000000 0.000000 15 C 0.000763 0.005801 -0.000039 0.000029 0.000016 0.000000 16 H 0.000014 -0.000147 0.000084 0.000003 0.000003 0.000000 17 H -0.000192 0.000013 -0.000000 0.000000 0.000000 -0.000000 18 H -0.005556 -0.000150 0.000000 -0.000000 0.000000 0.000000 19 H 0.592972 -0.005500 -0.000000 -0.000000 -0.000000 -0.000000 20 H -0.005500 0.552929 0.000003 0.000001 0.000001 -0.000000 21 C -0.000000 0.000003 4.947001 0.368321 0.463750 -0.044635 22 H -0.000000 0.000001 0.368321 0.526921 -0.040004 -0.000830 23 C -0.000000 0.000001 0.463750 -0.040004 4.898794 0.379069 24 H -0.000000 -0.000000 -0.044635 -0.000830 0.379069 0.532294 25 O 0.000000 -0.000000 -0.052186 0.002874 0.278962 -0.035318 26 C -0.000000 -0.000000 -0.052020 0.005842 -0.094347 0.006068 27 C 0.000000 -0.000001 0.571097 -0.037678 -0.051807 0.005357 28 H 0.000000 -0.000000 -0.038254 -0.002561 0.005898 -0.000104 29 H 0.000000 0.000000 0.005413 -0.000101 0.006029 -0.000215 25 26 27 28 29 1 C 0.001071 -0.000140 -0.001086 -0.000192 -0.000050 2 O 0.000014 0.000017 0.000072 0.000001 0.000000 3 N 0.000087 -0.002170 0.003487 -0.000181 -0.000016 4 C 0.001239 -0.012075 -0.003419 0.001145 0.000122 5 O 0.000014 -0.000666 -0.001220 0.000187 0.000366 6 C -0.045357 0.138431 -0.009136 0.000434 -0.015500 7 H -0.000625 -0.010090 0.000443 -0.000053 -0.001714 8 C -0.045658 -0.024952 -0.031571 0.000156 0.001369 9 H -0.000633 0.000809 0.000830 0.000005 -0.000051 10 C 0.000001 0.000065 0.000207 0.000025 0.000001 11 C -0.000000 0.000000 -0.000005 0.000001 0.000000 12 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 0.000002 -0.000000 0.000000 15 C -0.000000 -0.000003 -0.000214 0.000203 -0.000001 16 H 0.000000 -0.000025 0.000243 0.000849 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 -0.000001 -0.000000 0.000000 21 C -0.052186 -0.052020 0.571097 -0.038254 0.005413 22 H 0.002874 0.005842 -0.037678 -0.002561 -0.000101 23 C 0.278962 -0.094347 -0.051807 0.005898 0.006029 24 H -0.035318 0.006068 0.005357 -0.000104 -0.000215 25 O 8.074109 0.281133 -0.053122 0.002890 -0.035415 26 C 0.281133 4.892401 0.464882 -0.040423 0.379077 27 C -0.053122 0.464882 4.947045 0.367458 -0.045172 28 H 0.002890 -0.040423 0.367458 0.533581 -0.000865 29 H -0.035415 0.379077 -0.045172 -0.000865 0.533090 Mulliken charges: 1 1 C 0.617991 2 O -0.495970 3 N -0.614417 4 C 0.613119 5 O -0.492668 6 C -0.244533 7 H 0.175836 8 C -0.246229 9 H 0.176160 10 C 0.301085 11 C -0.140587 12 C -0.147192 13 C -0.120718 14 C -0.145940 15 C -0.141831 16 H 0.148168 17 H 0.131510 18 H 0.129169 19 H 0.133241 20 H 0.162480 21 C -0.122913 22 H 0.175180 23 C 0.064015 24 H 0.174203 25 O -0.374082 26 C 0.068188 27 C -0.126694 28 H 0.169799 29 H 0.173630 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.617991 2 O -0.495970 3 N -0.614417 4 C 0.613119 5 O -0.492668 6 C -0.068697 8 C -0.070069 10 C 0.301085 11 C 0.021893 12 C -0.013951 13 C 0.008451 14 C -0.014431 15 C 0.006337 21 C 0.052267 23 C 0.238218 25 O -0.374082 26 C 0.241818 27 C 0.043105 Electronic spatial extent (au): = 4083.8837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1519 Y= -0.4450 Z= 1.5649 Tot= 2.6977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8253 YY= -104.7382 ZZ= -100.9818 XY= -0.1443 XZ= -2.9024 YZ= -5.9861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0232 YY= -5.8898 ZZ= -2.1334 XY= -0.1443 XZ= -2.9024 YZ= -5.9861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3689 YYY= -13.1209 ZZZ= -2.5076 XYY= 16.5642 XXY= 6.3519 XXZ= 0.4381 XZZ= 17.1461 YZZ= 9.8036 YYZ= 10.2734 XYZ= 13.0815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3731.9334 YYYY= -973.4840 ZZZZ= -592.5937 XXXY= -13.6165 XXXZ= -78.5361 YYYX= -1.0400 YYYZ= -28.8021 ZZZX= -4.1755 ZZZY= 8.4902 XXYY= -700.1104 XXZZ= -763.0788 YYZZ= -258.4686 XXYZ= 1.7841 YYXZ= -3.0079 ZZXY= 9.6052 N-N= 1.291576381156D+03 E-N=-4.493290810227D+03 KE= 8.129392603170D+02 B after Tr= 0.000696 0.023036 0.016914 Rot= 0.999991 0.004113 -0.000480 0.000883 Ang= 0.49 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 O,4,B4,3,A3,1,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 C,11,B11,10,A10,3,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,3,A13,1,D12,0 H,15,B15,10,A14,3,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,10,D16,0 H,11,B19,10,A18,3,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 C,21,B22,22,A21,1,D20,0 H,23,B23,21,A22,22,D21,0 O,23,B24,21,A23,22,D22,0 C,25,B25,23,A24,21,D23,0 C,21,B26,22,A25,23,D24,0 H,27,B27,21,A26,22,D25,0 H,26,B28,27,A27,21,D26,0 Variables: B1=1.21505628 B2=1.4174531 B3=1.42040166 B4=1.21433925 B5=1.48921222 B6=1.08304139 B7=1.49087984 B8=1.08328474 B9=1.42652389 B10=1.40085913 B11=1.39445351 B12=1.39525527 B13=1.39567807 B14=1.40113078 B15=1.08267808 B16=1.08667665 B17=1.08650421 B18=1.08664437 B19=1.08191671 B20=2.98464603 B21=1.08160058 B22=1.42392764 B23=1.08187801 B24=1.37403486 B25=1.37209898 B26=1.37557937 B27=1.08155606 B28=1.08181267 A1=125.65637056 A2=110.39609863 A3=125.35235441 A4=128.05416463 A5=118.26410022 A6=127.71143002 A7=118.11024574 A8=125.03588227 A9=120.24885783 A10=119.64568521 A11=120.66125887 A12=119.44093392 A13=119.83000322 A14=119.88805487 A15=119.28247806 A16=120.29053934 A17=119.18487715 A18=119.86184897 A19=107.92671066 A20=88.895759 A21=125.40688968 A22=127.86761249 A23=108.26028178 A24=103.27594816 A25=128.16912555 A26=128.14759997 A27=128.08941823 D1=174.41175819 D2=-174.27594448 D3=179.41332818 D4=27.89385575 D5=-179.1731545 D6=-28.54121778 D7=-3.67156585 D8=36.1080507 D9=-179.56569392 D10=-0.70637186 D11=0.25319259 D12=-143.9662427 D13=-1.02642508 D14=179.57944379 D15=-179.61533765 D16=179.65644796 D17=-0.55529671 D18=-104.76491491 D19=33.21171939 D20=68.52183601 D21=24.92024373 D22=170.51202731 D23=28.21198469 D24=-169.79226765 D25=-0.37707774 D26=164.00743519 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity\\C14H11O3N endo transition state (B3LYP/6-31G(d))\\0,1\C,-0.011874 4929,-0.0512819275,-0.021205595\O,-0.0210068137,-0.0823788418,1.193418 355\N,1.1459756019,-0.0199122678,-0.8382566369\C,0.7872706974,-0.11785 65993,-2.2091244545\O,1.5676509594,-0.2161979279,-3.1343030565\C,-0.69 99127466,-0.0633240881,-2.2644835777\H,-1.2006065884,-0.5518294114,-3. 0913129912\C,-1.1844073793,-0.0213966103,-0.9415295583\H,-2.1066848464 ,-0.4816845291,-0.6082952113\C,2.4865667248,0.0547735038,-0.3563771089 \C,2.8513828426,-0.6109442528,0.8209653919\C,4.1631746177,-0.521965953 4,1.2854928866\C,5.1190548901,0.2112471934,0.5816259562\C,4.7521841127 ,0.8646357562,-0.5958316838\C,3.4416050781,0.7957597997,-1.0649027028\ H,3.163432597,1.2953636287,-1.9842545944\H,5.4877264076,1.4360276517,- 1.155612873\H,6.1409555327,0.2714045411,0.945757196\H,4.4366054013,-1. 0367339466,2.2025782191\H,2.1113282552,-1.1764280863,1.3715024123\C,-0 .7535487363,2.7107731201,-0.8750692429\H,-0.2568975553,3.0939954181,0. 0060312527\C,-1.9543325412,1.9454764252,-0.8780933844\H,-2.735279708,1 .9322213519,-0.1294907771\O,-2.386310035,1.8273435789,-2.1770975712\C, -1.2247861848,1.9033322651,-2.9035572614\C,-0.2873137119,2.6820451911, -2.1689077953\H,0.6602361667,3.0424829801,-2.5457331267\H,-1.345458178 7,1.8416384768,-3.9768469705\\Version=ES64L-G16RevC.01\State=1-A\HF=-8 20.4691557\RMSD=6.251e-09\RMSF=3.911e-06\Dipole=-0.626812,0.8269216,-0 .2230699\Quadrupole=4.8962884,0.0490064,-4.9452948,1.5665694,4.4512659 ,-2.5743812\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 1 hours 5 minutes 47.1 seconds. Elapsed time: 0 days 1 hours 6 minutes 49.9 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 09:00:46 2024.