Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128176/Gau-154197.inp" -scrdir="/scratch/webmo-1704971/128176/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 154198. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------------------------ C15H13ON 3,5-diphenyl-isoxazoline TS ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 2 B4 3 A3 4 D2 0 C 5 B5 2 A4 3 D3 0 C 6 B6 5 A5 2 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 5 A13 2 D12 0 C 1 B15 4 A14 3 D13 0 C 16 B16 1 A15 4 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 16 D24 0 H 16 B27 1 A26 17 D25 0 H 1 B28 16 A27 17 D26 0 H 1 B29 16 A28 17 D27 0 Variables: B1 2.21534 B2 1.21657 B3 1.22566 B4 1.44445 B5 1.41073 B6 1.3905 B7 1.39814 B8 1.39523 B9 1.39378 B10 1.08451 B11 1.08648 B12 1.08627 B13 1.08661 B14 1.08534 B15 1.37448 B16 1.466 B17 1.40782 B18 1.39181 B19 1.39782 B20 1.39607 B21 1.39272 B22 1.08747 B23 1.08686 B24 1.08662 B25 1.087 B26 1.08624 B27 1.0861 B28 1.0859 B29 1.08628 A1 100.54481 A2 143.62328 A3 139.1611 A4 120.11522 A5 120.20361 A6 120.46498 A7 119.59991 A8 120.42904 A9 119.95272 A10 120.13177 A11 120.1756 A12 119.4062 A13 119.17275 A14 55.88488 A15 125.98173 A16 122.97667 A17 120.87792 A18 120.40787 A19 119.45198 A20 120.10631 A21 119.78329 A22 120.14683 A23 120.2371 A24 119.59879 A25 119.85656 A26 118.25453 A27 119.05326 A28 120.56239 D1 -1.23311 D2 177.60791 D3 -7.99517 D4 179.92474 D5 0.21684 D6 -0.12963 D7 -0.02604 D8 -179.64606 D9 -179.89315 D10 179.87556 D11 -179.91207 D12 -0.01845 D13 -169.33247 D14 103.18406 D15 -11.84606 D16 178.77081 D17 -0.03623 D18 0.29314 D19 -0.10909 D20 179.62057 D21 179.69781 D22 -179.99513 D23 179.74765 D24 -2.09786 D25 172.28206 D26 -164.05127 D27 -9.1437 Add virtual bond connecting atoms C2 and C1 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2153 estimate D2E/DX2 ! ! R2 R(1,16) 1.3745 estimate D2E/DX2 ! ! R3 R(1,29) 1.0859 estimate D2E/DX2 ! ! R4 R(1,30) 1.0863 estimate D2E/DX2 ! ! R5 R(2,3) 1.2166 estimate D2E/DX2 ! ! R6 R(2,5) 1.4445 estimate D2E/DX2 ! ! R7 R(3,4) 1.2257 estimate D2E/DX2 ! ! R8 R(5,6) 1.4107 estimate D2E/DX2 ! ! R9 R(5,10) 1.405 estimate D2E/DX2 ! ! R10 R(6,7) 1.3905 estimate D2E/DX2 ! ! R11 R(6,15) 1.0853 estimate D2E/DX2 ! ! R12 R(7,8) 1.3981 estimate D2E/DX2 ! ! R13 R(7,14) 1.0866 estimate D2E/DX2 ! ! R14 R(8,9) 1.3952 estimate D2E/DX2 ! ! R15 R(8,13) 1.0863 estimate D2E/DX2 ! ! R16 R(9,10) 1.3938 estimate D2E/DX2 ! ! R17 R(9,12) 1.0865 estimate D2E/DX2 ! ! R18 R(10,11) 1.0845 estimate D2E/DX2 ! ! R19 R(16,17) 1.466 estimate D2E/DX2 ! ! R20 R(16,28) 1.0861 estimate D2E/DX2 ! ! R21 R(17,18) 1.4078 estimate D2E/DX2 ! ! R22 R(17,22) 1.4069 estimate D2E/DX2 ! ! R23 R(18,19) 1.3918 estimate D2E/DX2 ! ! R24 R(18,27) 1.0862 estimate D2E/DX2 ! ! R25 R(19,20) 1.3978 estimate D2E/DX2 ! ! R26 R(19,26) 1.087 estimate D2E/DX2 ! ! R27 R(20,21) 1.3961 estimate D2E/DX2 ! ! R28 R(20,25) 1.0866 estimate D2E/DX2 ! ! R29 R(21,22) 1.3927 estimate D2E/DX2 ! ! R30 R(21,24) 1.0869 estimate D2E/DX2 ! ! R31 R(22,23) 1.0875 estimate D2E/DX2 ! ! A1 A(2,1,16) 105.5464 estimate D2E/DX2 ! ! A2 A(2,1,29) 92.2516 estimate D2E/DX2 ! ! A3 A(2,1,30) 93.2777 estimate D2E/DX2 ! ! A4 A(16,1,29) 119.0533 estimate D2E/DX2 ! ! A5 A(16,1,30) 120.5624 estimate D2E/DX2 ! ! A6 A(29,1,30) 115.77 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.5448 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.2854 estimate D2E/DX2 ! ! A9 A(3,2,5) 139.1611 estimate D2E/DX2 ! ! A10 A(2,3,4) 143.6233 estimate D2E/DX2 ! ! A11 A(2,5,6) 120.1152 estimate D2E/DX2 ! ! A12 A(2,5,10) 120.8742 estimate D2E/DX2 ! ! A13 A(6,5,10) 119.0106 estimate D2E/DX2 ! ! A14 A(5,6,7) 120.2036 estimate D2E/DX2 ! ! A15 A(5,6,15) 119.1728 estimate D2E/DX2 ! ! A16 A(7,6,15) 120.6236 estimate D2E/DX2 ! ! A17 A(6,7,8) 120.465 estimate D2E/DX2 ! ! A18 A(6,7,14) 119.4062 estimate D2E/DX2 ! ! A19 A(8,7,14) 120.1287 estimate D2E/DX2 ! ! A20 A(7,8,9) 119.5999 estimate D2E/DX2 ! ! A21 A(7,8,13) 120.1756 estimate D2E/DX2 ! ! A22 A(9,8,13) 120.2245 estimate D2E/DX2 ! ! A23 A(8,9,10) 120.429 estimate D2E/DX2 ! ! A24 A(8,9,12) 120.1318 estimate D2E/DX2 ! ! A25 A(10,9,12) 119.4391 estimate D2E/DX2 ! ! A26 A(5,10,9) 120.2916 estimate D2E/DX2 ! ! A27 A(5,10,11) 119.7552 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.9527 estimate D2E/DX2 ! ! A29 A(1,16,17) 125.9817 estimate D2E/DX2 ! ! A30 A(1,16,28) 118.2545 estimate D2E/DX2 ! ! A31 A(17,16,28) 115.3537 estimate D2E/DX2 ! ! A32 A(16,17,18) 122.9767 estimate D2E/DX2 ! ! A33 A(16,17,22) 119.0657 estimate D2E/DX2 ! ! A34 A(18,17,22) 117.9525 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.8779 estimate D2E/DX2 ! ! A36 A(17,18,27) 119.8566 estimate D2E/DX2 ! ! A37 A(19,18,27) 119.2599 estimate D2E/DX2 ! ! A38 A(18,19,20) 120.4079 estimate D2E/DX2 ! ! A39 A(18,19,26) 119.5988 estimate D2E/DX2 ! ! A40 A(20,19,26) 119.993 estimate D2E/DX2 ! ! A41 A(19,20,21) 119.452 estimate D2E/DX2 ! ! A42 A(19,20,25) 120.2371 estimate D2E/DX2 ! ! A43 A(21,20,25) 120.3103 estimate D2E/DX2 ! ! A44 A(20,21,22) 120.1063 estimate D2E/DX2 ! ! A45 A(20,21,24) 120.1468 estimate D2E/DX2 ! ! A46 A(22,21,24) 119.7466 estimate D2E/DX2 ! ! A47 A(17,22,21) 121.2009 estimate D2E/DX2 ! ! A48 A(17,22,23) 119.0158 estimate D2E/DX2 ! ! A49 A(21,22,23) 119.7833 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 9.9007 estimate D2E/DX2 ! ! D2 D(16,1,2,5) -169.2217 estimate D2E/DX2 ! ! D3 D(29,1,2,3) -111.123 estimate D2E/DX2 ! ! D4 D(29,1,2,5) 69.7547 estimate D2E/DX2 ! ! D5 D(30,1,2,3) 132.8969 estimate D2E/DX2 ! ! D6 D(30,1,2,5) -46.2255 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 94.3419 estimate D2E/DX2 ! ! D8 D(2,1,16,28) -93.376 estimate D2E/DX2 ! ! D9 D(29,1,16,17) -164.0513 estimate D2E/DX2 ! ! D10 D(29,1,16,28) 8.2308 estimate D2E/DX2 ! ! D11 D(30,1,16,17) -9.1437 estimate D2E/DX2 ! ! D12 D(30,1,16,28) 163.1384 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -1.2331 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 177.6079 estimate D2E/DX2 ! ! D15 D(1,2,5,6) 170.6853 estimate D2E/DX2 ! ! D16 D(1,2,5,10) -9.2412 estimate D2E/DX2 ! ! D17 D(3,2,5,6) -7.9952 estimate D2E/DX2 ! ! D18 D(3,2,5,10) 172.0783 estimate D2E/DX2 ! ! D19 D(2,5,6,7) 179.9247 estimate D2E/DX2 ! ! D20 D(2,5,6,15) -0.0185 estimate D2E/DX2 ! ! D21 D(10,5,6,7) -0.1473 estimate D2E/DX2 ! ! D22 D(10,5,6,15) 179.9095 estimate D2E/DX2 ! ! D23 D(2,5,10,9) 179.9202 estimate D2E/DX2 ! ! D24 D(2,5,10,11) -0.3396 estimate D2E/DX2 ! ! D25 D(6,5,10,9) -0.0072 estimate D2E/DX2 ! ! D26 D(6,5,10,11) 179.7331 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.2168 estimate D2E/DX2 ! ! D28 D(5,6,7,14) -179.9121 estimate D2E/DX2 ! ! D29 D(15,6,7,8) -179.8408 estimate D2E/DX2 ! ! D30 D(15,6,7,14) 0.0303 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.1296 estimate D2E/DX2 ! ! D32 D(6,7,8,13) 179.8756 estimate D2E/DX2 ! ! D33 D(14,7,8,9) -179.9998 estimate D2E/DX2 ! ! D34 D(14,7,8,13) 0.0054 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -0.026 estimate D2E/DX2 ! ! D36 D(7,8,9,12) -179.8931 estimate D2E/DX2 ! ! D37 D(13,8,9,10) 179.9688 estimate D2E/DX2 ! ! D38 D(13,8,9,12) 0.1017 estimate D2E/DX2 ! ! D39 D(8,9,10,5) 0.0937 estimate D2E/DX2 ! ! D40 D(8,9,10,11) -179.6461 estimate D2E/DX2 ! ! D41 D(12,9,10,5) 179.9617 estimate D2E/DX2 ! ! D42 D(12,9,10,11) 0.222 estimate D2E/DX2 ! ! D43 D(1,16,17,18) -11.8461 estimate D2E/DX2 ! ! D44 D(1,16,17,22) 167.3098 estimate D2E/DX2 ! ! D45 D(28,16,17,18) 175.6758 estimate D2E/DX2 ! ! D46 D(28,16,17,22) -5.1684 estimate D2E/DX2 ! ! D47 D(16,17,18,19) 178.7708 estimate D2E/DX2 ! ! D48 D(16,17,18,27) -2.0979 estimate D2E/DX2 ! ! D49 D(22,17,18,19) -0.3939 estimate D2E/DX2 ! ! D50 D(22,17,18,27) 178.7374 estimate D2E/DX2 ! ! D51 D(16,17,22,21) -178.6178 estimate D2E/DX2 ! ! D52 D(16,17,22,23) 1.4256 estimate D2E/DX2 ! ! D53 D(18,17,22,21) 0.5805 estimate D2E/DX2 ! ! D54 D(18,17,22,23) -179.3761 estimate D2E/DX2 ! ! D55 D(17,18,19,20) -0.0362 estimate D2E/DX2 ! ! D56 D(17,18,19,26) 179.7476 estimate D2E/DX2 ! ! D57 D(27,18,19,20) -179.1727 estimate D2E/DX2 ! ! D58 D(27,18,19,26) 0.6112 estimate D2E/DX2 ! ! D59 D(18,19,20,21) 0.2931 estimate D2E/DX2 ! ! D60 D(18,19,20,25) -179.9951 estimate D2E/DX2 ! ! D61 D(26,19,20,21) -179.4899 estimate D2E/DX2 ! ! D62 D(26,19,20,25) 0.2218 estimate D2E/DX2 ! ! D63 D(19,20,21,22) -0.1091 estimate D2E/DX2 ! ! D64 D(19,20,21,24) 179.6978 estimate D2E/DX2 ! ! D65 D(25,20,21,22) -179.8206 estimate D2E/DX2 ! ! D66 D(25,20,21,24) -0.0137 estimate D2E/DX2 ! ! D67 D(20,21,22,17) -0.3357 estimate D2E/DX2 ! ! D68 D(20,21,22,23) 179.6206 estimate D2E/DX2 ! ! D69 D(24,21,22,17) 179.8566 estimate D2E/DX2 ! ! D70 D(24,21,22,23) -0.1871 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= 160 maximum allowed number of steps= 180. 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 6 0 0.000000 0.000000 2.215344 3 7 0 1.196022 0.000000 2.437982 4 8 0 2.299175 -0.015644 1.904089 5 6 0 -1.247173 -0.019106 2.943791 6 6 0 -1.248072 -0.216658 4.340623 7 6 0 -2.447480 -0.233821 5.043908 8 6 0 -3.663446 -0.060469 4.375938 9 6 0 -3.669206 0.133541 2.994277 10 6 0 -2.472829 0.155799 2.279577 11 1 0 -2.485921 0.312900 1.206585 12 1 0 -4.609025 0.270878 2.466723 13 1 0 -4.597807 -0.076722 4.929739 14 1 0 -2.432987 -0.385551 6.119776 15 1 0 -0.302861 -0.353528 4.856181 16 6 0 1.304473 -0.227683 -0.368387 17 6 0 1.894818 -1.531495 -0.685762 18 6 0 1.246370 -2.751976 -0.417599 19 6 0 1.836644 -3.964869 -0.760514 20 6 0 3.089069 -3.991896 -1.380680 21 6 0 3.748299 -2.790860 -1.648903 22 6 0 3.158693 -1.577720 -1.302010 23 1 0 3.679613 -0.645575 -1.507777 24 1 0 4.724704 -2.798912 -2.126233 25 1 0 3.547317 -4.940415 -1.647277 26 1 0 1.319270 -4.895075 -0.540058 27 1 0 0.278711 -2.753189 0.075901 28 1 0 1.941765 0.630552 -0.560466 29 1 0 -0.391025 1.012156 -0.042662 30 1 0 -0.738203 -0.794489 -0.062109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215344 0.000000 3 N 2.715552 1.216567 0.000000 4 O 2.985298 2.320200 1.225656 0.000000 5 C 3.197141 1.444451 2.495077 3.695615 0.000000 6 C 4.521685 2.474153 3.104929 4.308139 1.410733 7 C 5.611225 3.747747 4.485603 5.695331 2.428442 8 C 5.707305 4.253546 5.231994 6.454835 2.809116 9 C 4.737785 3.753351 4.898749 6.068965 2.427364 10 C 3.366843 2.478565 3.675573 4.789823 1.404993 11 H 2.780928 2.700982 3.894990 4.846813 2.159308 12 H 5.234616 4.623816 5.811434 6.936993 3.407893 13 H 6.741517 5.339818 6.307392 7.531709 3.895389 14 H 6.596949 4.616564 5.184011 6.348402 3.409885 15 H 4.878443 2.681553 2.866936 3.949633 2.158888 16 C 1.374481 2.903301 2.817678 2.489687 4.186279 17 C 2.531024 3.788434 3.548460 3.027977 5.033199 18 C 3.049787 4.007393 3.966137 3.739806 4.998528 19 C 4.435294 5.286699 5.134293 4.786484 6.229033 20 C 5.232958 6.197497 5.839609 5.217683 7.299801 21 C 4.955555 6.063914 5.568271 4.735561 7.330089 22 C 3.763213 4.983807 4.508749 3.668505 6.314093 23 H 4.028611 5.274273 4.706804 3.734067 6.669493 24 H 5.888770 7.000431 6.412298 5.465645 8.312388 25 H 6.301164 7.204929 6.828296 6.198663 8.263432 26 H 5.098420 5.770136 5.731114 5.544629 6.519118 27 H 2.768301 3.497849 3.741783 3.862474 4.245978 28 H 2.117114 3.445747 3.153477 2.572808 4.782384 29 H 1.085901 2.505186 3.113964 3.476117 3.273438 30 H 1.086284 2.522489 3.259278 3.701108 3.145744 6 7 8 9 10 6 C 0.000000 7 C 1.390498 0.000000 8 C 2.420676 1.398144 0.000000 9 C 2.792342 2.414241 1.395228 0.000000 10 C 2.426245 2.791769 2.420552 1.393775 0.000000 11 H 3.410996 3.876265 3.401583 2.151320 1.084511 12 H 3.878813 3.401306 2.156157 1.086478 2.147463 13 H 3.404021 2.159079 1.086274 2.156971 3.404843 14 H 2.144279 1.086611 2.158860 3.400946 3.878373 15 H 1.085338 2.156145 3.407352 3.877654 3.406915 16 C 5.356341 6.585601 6.871449 6.014606 4.628908 17 C 6.072159 7.305384 7.660224 6.875566 5.542251 18 C 5.940602 7.057882 7.370787 6.643041 5.437128 19 C 7.041744 8.121931 8.478117 7.823669 6.692803 20 C 8.111505 9.276412 9.705216 9.046201 7.844460 21 C 8.213688 9.472057 9.934169 9.226626 7.925793 22 C 7.287756 8.573560 9.004595 8.246618 6.895426 23 H 7.659624 8.979721 9.427670 8.653361 7.269030 24 H 9.174003 10.460920 10.960765 10.260440 8.941251 25 H 9.009139 10.142069 10.587166 9.968312 8.811000 26 H 7.231865 8.191237 8.506931 7.916021 6.916768 27 H 5.191620 6.201647 6.425081 5.695277 4.570489 28 H 5.908765 7.170887 7.500932 6.660797 5.270662 29 H 4.632246 5.626248 5.602079 4.554277 3.234200 30 H 4.469665 5.413630 5.365826 4.335149 3.065203 11 12 13 14 15 11 H 0.000000 12 H 2.469268 0.000000 13 H 4.298109 2.487448 0.000000 14 H 4.962870 4.302422 2.489580 0.000000 15 H 4.304582 4.964115 4.304486 2.476921 0.000000 16 C 4.140031 6.576920 7.932833 7.489312 5.467676 17 C 5.116019 7.448939 8.706573 8.146069 6.077050 18 C 5.095237 7.193234 8.360946 7.866061 5.997118 19 C 6.391663 8.360817 9.428618 8.853229 7.011885 20 C 7.503714 9.603874 10.688219 9.987775 7.977552 21 C 7.526795 9.805992 10.968253 10.214998 8.041680 22 C 6.459812 8.829389 10.062355 9.368622 7.169681 23 H 6.804428 9.237860 10.501471 9.778091 7.513012 24 H 8.531364 10.846076 12.004428 11.182733 8.944855 25 H 8.493633 10.517056 11.543643 10.809159 8.840722 26 H 6.682308 8.418579 9.388663 8.875169 7.237151 27 H 4.280484 6.225028 7.382659 7.034731 5.380305 28 H 4.777843 7.225378 8.567882 8.049631 5.945320 29 H 2.537355 4.963671 6.603593 6.640696 5.086407 30 H 2.427017 4.744814 6.350613 6.423023 4.957172 16 17 18 19 20 16 C 0.000000 17 C 1.466002 0.000000 18 C 2.525441 1.407824 0.000000 19 C 3.795198 2.435217 1.391806 0.000000 20 C 4.287052 2.821828 2.420839 1.397821 0.000000 21 C 3.765884 2.439063 2.788776 2.412874 1.396072 22 C 2.476365 1.406868 2.412061 2.781999 2.416461 23 H 2.667233 2.155471 3.397952 3.869451 3.400405 24 H 4.625929 3.418999 3.875621 3.400814 2.157397 25 H 5.373616 3.908451 3.405250 2.159731 1.086625 26 H 4.670571 3.415575 2.147832 1.086995 2.157444 27 H 2.761840 2.164364 1.086236 2.143575 3.399137 28 H 1.086096 2.166184 3.456224 4.600975 4.832813 29 H 2.125562 3.479773 4.121933 5.499873 6.240343 30 H 2.141869 2.804448 2.810100 4.143540 5.158493 21 22 23 24 25 21 C 0.000000 22 C 1.392723 0.000000 23 H 2.151018 1.087470 0.000000 24 H 1.086865 2.150126 2.472158 0.000000 25 H 2.158931 3.402639 4.299141 2.490316 0.000000 26 H 3.399624 3.868965 4.956404 4.301957 2.488410 27 H 3.874843 3.402156 4.303046 4.961687 4.293842 28 H 4.019244 2.628168 2.354998 4.685894 5.898697 29 H 5.846105 4.570986 4.633004 6.710901 7.315629 30 H 5.160632 4.163726 4.650724 6.174276 6.169858 26 27 28 29 30 26 H 0.000000 27 H 2.459642 0.000000 28 H 5.560618 3.823666 0.000000 29 H 6.169918 3.826282 2.419846 0.000000 30 H 4.612639 2.211260 3.075928 1.839804 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.265302 0.264493 1.610915 2 6 0 1.147366 0.804779 -0.007792 3 7 0 0.463909 1.579342 -0.650422 4 8 0 -0.643227 2.101581 -0.711645 5 6 0 2.466069 0.216842 -0.050125 6 6 0 3.289819 0.406791 -1.179515 7 6 0 4.560177 -0.157041 -1.221558 8 6 0 5.032735 -0.920447 -0.149780 9 6 0 4.222043 -1.113401 0.969241 10 6 0 2.948241 -0.550305 1.023655 11 1 0 2.326811 -0.700450 1.899694 12 1 0 4.581237 -1.703638 1.807711 13 1 0 6.025162 -1.360428 -0.188457 14 1 0 5.184312 -0.001267 -2.097294 15 1 0 2.919414 0.997707 -2.011127 16 6 0 -1.478391 0.787150 1.230856 17 6 0 -2.534308 0.074148 0.505716 18 6 0 -2.333384 -1.178728 -0.104121 19 6 0 -3.374429 -1.828888 -0.760353 20 6 0 -4.643493 -1.246448 -0.824727 21 6 0 -4.858550 -0.001875 -0.229913 22 6 0 -3.815345 0.649845 0.423281 23 1 0 -3.987124 1.621955 0.879445 24 1 0 -5.839546 0.463599 -0.277409 25 1 0 -5.454297 -1.756535 -1.337720 26 1 0 -3.195066 -2.793806 -1.227601 27 1 0 -1.351283 -1.642036 -0.077067 28 1 0 -1.747044 1.776496 1.589496 29 1 0 0.323676 0.788015 2.358050 30 1 0 -0.067283 -0.799158 1.513710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1640466 0.2029301 0.1959982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1038.4039657459 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.24D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.76D-07 NBFU= 536 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473347786 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0046 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16326 -14.42731 -10.23856 -10.22234 -10.19718 Alpha occ. eigenvalues -- -10.19675 -10.19408 -10.19378 -10.19296 -10.19282 Alpha occ. eigenvalues -- -10.18748 -10.18388 -10.17741 -10.17679 -10.17660 Alpha occ. eigenvalues -- -10.17627 -10.17584 -1.13865 -0.89854 -0.86740 Alpha occ. eigenvalues -- -0.86313 -0.79669 -0.77714 -0.76828 -0.75022 Alpha occ. eigenvalues -- -0.73175 -0.64944 -0.63499 -0.62558 -0.60842 Alpha occ. eigenvalues -- -0.57030 -0.56399 -0.53154 -0.51876 -0.50065 Alpha occ. eigenvalues -- -0.48754 -0.48254 -0.46743 -0.46507 -0.45772 Alpha occ. eigenvalues -- -0.45199 -0.44443 -0.44207 -0.42430 -0.41731 Alpha occ. eigenvalues -- -0.39498 -0.38287 -0.38031 -0.37637 -0.36860 Alpha occ. eigenvalues -- -0.35259 -0.34441 -0.30886 -0.30607 -0.28107 Alpha occ. eigenvalues -- -0.27651 -0.25837 -0.23528 -0.22043 Alpha virt. eigenvalues -- -0.07489 -0.05695 -0.03325 -0.01858 -0.01471 Alpha virt. eigenvalues -- -0.00329 0.00573 0.01286 0.01791 0.02046 Alpha virt. eigenvalues -- 0.03152 0.03435 0.03724 0.04306 0.04525 Alpha virt. eigenvalues -- 0.04674 0.05380 0.05456 0.06401 0.06709 Alpha virt. eigenvalues -- 0.06895 0.07138 0.07527 0.08277 0.08919 Alpha virt. eigenvalues -- 0.09151 0.10097 0.10142 0.10940 0.11274 Alpha virt. eigenvalues -- 0.11998 0.12510 0.12866 0.13054 0.13461 Alpha virt. eigenvalues -- 0.13625 0.13991 0.14323 0.14523 0.14839 Alpha virt. eigenvalues -- 0.15220 0.15853 0.15973 0.16205 0.16458 Alpha virt. eigenvalues -- 0.17056 0.17838 0.18263 0.18307 0.18796 Alpha virt. eigenvalues -- 0.18895 0.19280 0.19611 0.19951 0.20047 Alpha virt. eigenvalues -- 0.20411 0.20685 0.20961 0.21077 0.21386 Alpha virt. eigenvalues -- 0.21639 0.22027 0.22304 0.22500 0.22987 Alpha virt. eigenvalues -- 0.23044 0.23339 0.23771 0.24154 0.24645 Alpha virt. eigenvalues -- 0.24968 0.25814 0.26127 0.26551 0.26796 Alpha virt. eigenvalues -- 0.27591 0.27741 0.28156 0.28564 0.28761 Alpha virt. eigenvalues -- 0.29480 0.30157 0.30586 0.30876 0.31133 Alpha virt. eigenvalues -- 0.31553 0.32053 0.32119 0.32577 0.33184 Alpha virt. eigenvalues -- 0.33666 0.34003 0.34538 0.36057 0.36878 Alpha virt. eigenvalues -- 0.37678 0.38793 0.39763 0.40595 0.41875 Alpha virt. eigenvalues -- 0.44098 0.46963 0.47527 0.48256 0.48739 Alpha virt. eigenvalues -- 0.49586 0.49674 0.50110 0.50264 0.50735 Alpha virt. eigenvalues -- 0.51358 0.51588 0.52009 0.52262 0.52449 Alpha virt. eigenvalues -- 0.53042 0.53648 0.53841 0.54300 0.54653 Alpha virt. eigenvalues -- 0.54883 0.55140 0.56808 0.57913 0.58264 Alpha virt. eigenvalues -- 0.58901 0.60154 0.60838 0.61254 0.62047 Alpha virt. eigenvalues -- 0.62091 0.62414 0.62861 0.63230 0.63764 Alpha virt. eigenvalues -- 0.64133 0.64339 0.64753 0.65399 0.65889 Alpha virt. eigenvalues -- 0.66569 0.67309 0.67378 0.68340 0.68802 Alpha virt. eigenvalues -- 0.68933 0.69738 0.70207 0.70542 0.71285 Alpha virt. eigenvalues -- 0.71353 0.72091 0.72572 0.73556 0.74567 Alpha virt. eigenvalues -- 0.74840 0.75465 0.76693 0.77368 0.77569 Alpha virt. eigenvalues -- 0.78100 0.78311 0.78916 0.79139 0.79755 Alpha virt. eigenvalues -- 0.80288 0.81150 0.81390 0.81517 0.81921 Alpha virt. eigenvalues -- 0.82077 0.82356 0.83001 0.83609 0.84426 Alpha virt. eigenvalues -- 0.84605 0.84993 0.86554 0.86961 0.87344 Alpha virt. eigenvalues -- 0.88414 0.89033 0.89264 0.90548 0.91513 Alpha virt. eigenvalues -- 0.92236 0.93591 0.94797 0.96886 0.98042 Alpha virt. eigenvalues -- 0.99366 0.99916 1.01204 1.02068 1.03034 Alpha virt. eigenvalues -- 1.06523 1.07532 1.09314 1.10519 1.11172 Alpha virt. eigenvalues -- 1.12116 1.12899 1.14496 1.15648 1.16363 Alpha virt. eigenvalues -- 1.17302 1.18096 1.18546 1.19065 1.20416 Alpha virt. eigenvalues -- 1.21582 1.22176 1.22590 1.23475 1.24538 Alpha virt. eigenvalues -- 1.25407 1.25986 1.27895 1.28260 1.29466 Alpha virt. eigenvalues -- 1.30276 1.31004 1.31900 1.32414 1.32678 Alpha virt. eigenvalues -- 1.33523 1.33793 1.34432 1.35086 1.36549 Alpha virt. eigenvalues -- 1.36859 1.37383 1.38365 1.38888 1.40669 Alpha virt. eigenvalues -- 1.41837 1.43652 1.44526 1.47211 1.47889 Alpha virt. eigenvalues -- 1.48537 1.50109 1.51174 1.51332 1.52557 Alpha virt. eigenvalues -- 1.53811 1.54571 1.55481 1.57756 1.58943 Alpha virt. eigenvalues -- 1.59520 1.60816 1.61297 1.62891 1.63301 Alpha virt. eigenvalues -- 1.65404 1.65900 1.67823 1.70704 1.72009 Alpha virt. eigenvalues -- 1.73008 1.75479 1.76058 1.76455 1.77283 Alpha virt. eigenvalues -- 1.78532 1.79431 1.82335 1.85776 1.87764 Alpha virt. eigenvalues -- 1.90563 1.92869 1.94018 1.94898 1.96949 Alpha virt. eigenvalues -- 1.98270 2.00587 2.01617 2.02105 2.09220 Alpha virt. eigenvalues -- 2.10435 2.15932 2.16793 2.18600 2.20397 Alpha virt. eigenvalues -- 2.22016 2.24351 2.24972 2.28466 2.30554 Alpha virt. eigenvalues -- 2.32280 2.32827 2.33576 2.34205 2.36584 Alpha virt. eigenvalues -- 2.44833 2.48290 2.55468 2.57020 2.60112 Alpha virt. eigenvalues -- 2.62300 2.62398 2.63703 2.64336 2.64812 Alpha virt. eigenvalues -- 2.65628 2.65974 2.66309 2.70582 2.72916 Alpha virt. eigenvalues -- 2.73428 2.73929 2.75267 2.75574 2.76224 Alpha virt. eigenvalues -- 2.76888 2.77563 2.79223 2.80140 2.82369 Alpha virt. eigenvalues -- 2.82662 2.84032 2.84145 2.84318 2.84811 Alpha virt. eigenvalues -- 2.87053 2.88123 2.88820 2.92525 2.95792 Alpha virt. eigenvalues -- 2.97040 2.98019 2.99218 3.02685 3.04806 Alpha virt. eigenvalues -- 3.06667 3.08441 3.08684 3.08931 3.09838 Alpha virt. eigenvalues -- 3.10379 3.11621 3.12785 3.14299 3.15287 Alpha virt. eigenvalues -- 3.16032 3.17290 3.19524 3.20128 3.22442 Alpha virt. eigenvalues -- 3.24714 3.26031 3.27314 3.27904 3.28262 Alpha virt. eigenvalues -- 3.29021 3.29628 3.30430 3.30544 3.31534 Alpha virt. eigenvalues -- 3.32362 3.33161 3.33948 3.34832 3.35542 Alpha virt. eigenvalues -- 3.37665 3.38644 3.40011 3.40495 3.42168 Alpha virt. eigenvalues -- 3.43628 3.44275 3.45596 3.45942 3.48605 Alpha virt. eigenvalues -- 3.49638 3.50401 3.51505 3.53702 3.54317 Alpha virt. eigenvalues -- 3.54997 3.56090 3.56445 3.57161 3.57868 Alpha virt. eigenvalues -- 3.58700 3.59527 3.59823 3.61203 3.62003 Alpha virt. eigenvalues -- 3.62709 3.63660 3.64319 3.66295 3.67102 Alpha virt. eigenvalues -- 3.67872 3.69736 3.71139 3.72051 3.73403 Alpha virt. eigenvalues -- 3.74442 3.74549 3.74851 3.75570 3.76090 Alpha virt. eigenvalues -- 3.76594 3.78199 3.79404 3.84180 3.84617 Alpha virt. eigenvalues -- 3.85694 3.86845 3.90181 3.90495 3.91444 Alpha virt. eigenvalues -- 3.92278 3.92877 3.93990 3.94394 3.95004 Alpha virt. eigenvalues -- 3.96157 3.97275 3.98482 4.03384 4.04709 Alpha virt. eigenvalues -- 4.10920 4.11368 4.13153 4.13572 4.16488 Alpha virt. eigenvalues -- 4.18988 4.26109 4.27052 4.51907 4.52861 Alpha virt. eigenvalues -- 4.53596 4.56226 4.61541 4.64161 4.73767 Alpha virt. eigenvalues -- 4.76912 4.79360 4.81426 4.83382 4.92039 Alpha virt. eigenvalues -- 5.00832 5.04727 5.08477 5.11164 5.18786 Alpha virt. eigenvalues -- 5.26530 5.28137 5.31888 5.58585 6.27301 Alpha virt. eigenvalues -- 6.79974 6.89464 6.96139 7.04862 7.28449 Alpha virt. eigenvalues -- 23.67127 23.67936 23.89156 23.96077 23.98352 Alpha virt. eigenvalues -- 23.99472 24.02171 24.04677 24.06138 24.09505 Alpha virt. eigenvalues -- 24.10813 24.11612 24.14145 24.15819 24.21796 Alpha virt. eigenvalues -- 35.67147 50.00891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.907283 -0.377771 0.039041 -0.098996 0.298856 0.184709 2 C -0.377771 9.578998 0.222422 -0.049970 -3.549737 -0.537065 3 N 0.039041 0.222422 6.817033 0.206098 -0.095035 0.064584 4 O -0.098996 -0.049970 0.206098 7.861087 -0.019002 0.022540 5 C 0.298856 -3.549737 -0.095035 -0.019002 9.892350 0.061257 6 C 0.184709 -0.537065 0.064584 0.022540 0.061257 9.388026 7 C -0.061959 -0.053048 0.065708 -0.007439 -0.097449 -1.125126 8 C -0.000604 -0.087246 -0.002052 0.000548 -0.406698 0.244825 9 C -0.172625 0.265002 -0.016147 0.009085 -0.425812 -0.966365 10 C -0.238018 1.309259 -0.186395 0.027858 -1.074539 -1.978468 11 H 0.013924 -0.001272 0.001047 -0.000495 -0.066306 0.033060 12 H 0.000968 -0.007793 0.000052 0.000003 0.035885 -0.000258 13 H -0.000002 -0.001253 0.000019 0.000000 0.001822 0.017126 14 H 0.000126 0.006374 -0.000231 -0.000012 0.005372 -0.032016 15 H 0.002905 -0.025828 0.007561 -0.000320 -0.064710 0.483063 16 C 0.276627 0.050502 -0.207758 0.174481 -0.182514 -0.212389 17 C -0.279071 0.070667 0.205015 -0.050066 -0.030862 0.053928 18 C 0.012985 0.025109 -0.032469 0.106686 -0.033264 0.058209 19 C -0.078644 -0.018561 0.032216 -0.016180 -0.021011 -0.018948 20 C 0.023360 -0.001906 -0.005002 0.005854 0.003378 0.002830 21 C -0.116725 0.014704 0.000967 -0.011922 -0.002852 -0.002787 22 C 0.130219 -0.018222 -0.013175 -0.089125 0.082462 -0.023586 23 H 0.004261 0.000883 -0.000159 -0.000416 0.000451 0.000059 24 H 0.000324 0.000010 0.000004 0.000003 -0.000001 0.000001 25 H -0.000114 -0.000078 0.000010 -0.000003 -0.000037 -0.000005 26 H -0.000260 0.000275 0.000018 -0.000005 -0.000229 -0.000029 27 H -0.015424 -0.004420 0.001415 -0.000578 0.006541 0.001371 28 H -0.027143 0.012478 -0.007174 -0.007971 0.006331 0.001789 29 H 0.365769 -0.019546 0.000076 0.002692 -0.034699 -0.007250 30 H 0.409567 -0.071363 -0.001423 0.004608 0.054763 0.012897 7 8 9 10 11 12 1 C -0.061959 -0.000604 -0.172625 -0.238018 0.013924 0.000968 2 C -0.053048 -0.087246 0.265002 1.309259 -0.001272 -0.007793 3 N 0.065708 -0.002052 -0.016147 -0.186395 0.001047 0.000052 4 O -0.007439 0.000548 0.009085 0.027858 -0.000495 0.000003 5 C -0.097449 -0.406698 -0.425812 -1.074539 -0.066306 0.035885 6 C -1.125126 0.244825 -0.966365 -1.978468 0.033060 -0.000258 7 C 6.461480 0.339292 0.380749 0.061894 -0.009505 0.016331 8 C 0.339292 5.194137 0.294122 0.117730 0.026265 -0.066748 9 C 0.380749 0.294122 6.927406 -0.210562 -0.092045 0.384804 10 C 0.061894 0.117730 -0.210562 8.410872 0.437564 -0.025819 11 H -0.009505 0.026265 -0.092045 0.437564 0.568335 -0.005288 12 H 0.016331 -0.066748 0.384804 -0.025819 -0.005288 0.582850 13 H -0.064250 0.427371 -0.059909 0.016757 -0.000404 -0.005631 14 H 0.406443 -0.060286 0.016241 -0.004559 0.000091 -0.000395 15 H -0.075931 0.028674 -0.011040 0.003960 -0.000392 0.000091 16 C 0.040532 -0.008537 0.137920 0.245077 -0.012813 -0.000164 17 C -0.015623 0.001429 -0.058022 -0.114948 0.007360 -0.000168 18 C 0.000190 0.003979 0.010075 -0.001485 -0.003009 0.000106 19 C 0.006766 -0.000153 0.002829 0.032099 -0.000599 0.000017 20 C -0.000143 0.000073 -0.000978 -0.004255 -0.000001 0.000000 21 C -0.000267 0.000046 0.001406 0.006430 -0.000057 -0.000000 22 C -0.002854 -0.001028 0.000155 -0.012513 -0.000305 -0.000010 23 H -0.000001 0.000000 -0.000014 -0.000177 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 0.000003 0.000000 -0.000000 26 H -0.000003 0.000002 -0.000004 0.000068 -0.000000 0.000000 27 H 0.000639 -0.000137 -0.000179 -0.002746 -0.000058 0.000000 28 H -0.000040 -0.000011 -0.000516 -0.004495 0.000009 -0.000000 29 H 0.001956 -0.000206 0.011806 0.026681 0.000133 0.000008 30 H 0.001679 -0.000104 -0.007236 -0.006134 -0.000404 0.000024 13 14 15 16 17 18 1 C -0.000002 0.000126 0.002905 0.276627 -0.279071 0.012985 2 C -0.001253 0.006374 -0.025828 0.050502 0.070667 0.025109 3 N 0.000019 -0.000231 0.007561 -0.207758 0.205015 -0.032469 4 O 0.000000 -0.000012 -0.000320 0.174481 -0.050066 0.106686 5 C 0.001822 0.005372 -0.064710 -0.182514 -0.030862 -0.033264 6 C 0.017126 -0.032016 0.483063 -0.212389 0.053928 0.058209 7 C -0.064250 0.406443 -0.075931 0.040532 -0.015623 0.000190 8 C 0.427371 -0.060286 0.028674 -0.008537 0.001429 0.003979 9 C -0.059909 0.016241 -0.011040 0.137920 -0.058022 0.010075 10 C 0.016757 -0.004559 0.003960 0.245077 -0.114948 -0.001485 11 H -0.000404 0.000091 -0.000392 -0.012813 0.007360 -0.003009 12 H -0.005631 -0.000395 0.000091 -0.000164 -0.000168 0.000106 13 H 0.582485 -0.005470 -0.000365 -0.000013 0.000003 -0.000007 14 H -0.005470 0.581510 -0.005909 -0.000006 0.000029 -0.000019 15 H -0.000365 -0.005909 0.555802 -0.002294 0.000223 -0.000082 16 C -0.000013 -0.000006 -0.002294 6.773403 -1.251357 0.036311 17 C 0.000003 0.000029 0.000223 -1.251357 7.834756 -0.247196 18 C -0.000007 -0.000019 -0.000082 0.036311 -0.247196 7.493054 19 C -0.000001 -0.000006 -0.000026 0.069444 0.101733 -0.221376 20 C 0.000000 -0.000000 0.000005 -0.028836 -0.511883 0.276667 21 C -0.000000 -0.000000 -0.000017 -0.277857 0.605232 -0.206120 22 C 0.000000 0.000001 -0.000073 0.335970 -1.178691 -1.139540 23 H 0.000000 -0.000000 0.000000 0.000976 -0.097622 -0.011699 24 H -0.000000 -0.000000 -0.000000 0.003365 0.013255 -0.008433 25 H 0.000000 -0.000000 0.000000 0.001082 -0.005449 0.034235 26 H -0.000000 -0.000000 -0.000000 -0.004636 0.041700 -0.040474 27 H 0.000000 -0.000000 -0.000001 0.003822 -0.076641 0.428922 28 H -0.000000 0.000000 -0.000001 0.411071 -0.088874 0.012893 29 H 0.000000 -0.000000 0.000013 0.011174 0.002638 0.008005 30 H -0.000000 -0.000000 -0.000004 -0.029136 -0.082219 0.069674 19 20 21 22 23 24 1 C -0.078644 0.023360 -0.116725 0.130219 0.004261 0.000324 2 C -0.018561 -0.001906 0.014704 -0.018222 0.000883 0.000010 3 N 0.032216 -0.005002 0.000967 -0.013175 -0.000159 0.000004 4 O -0.016180 0.005854 -0.011922 -0.089125 -0.000416 0.000003 5 C -0.021011 0.003378 -0.002852 0.082462 0.000451 -0.000001 6 C -0.018948 0.002830 -0.002787 -0.023586 0.000059 0.000001 7 C 0.006766 -0.000143 -0.000267 -0.002854 -0.000001 0.000000 8 C -0.000153 0.000073 0.000046 -0.001028 0.000000 -0.000000 9 C 0.002829 -0.000978 0.001406 0.000155 -0.000014 -0.000000 10 C 0.032099 -0.004255 0.006430 -0.012513 -0.000177 0.000001 11 H -0.000599 -0.000001 -0.000057 -0.000305 0.000000 -0.000000 12 H 0.000017 0.000000 -0.000000 -0.000010 -0.000000 0.000000 13 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 14 H -0.000006 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 15 H -0.000026 0.000005 -0.000017 -0.000073 0.000000 -0.000000 16 C 0.069444 -0.028836 -0.277857 0.335970 0.000976 0.003365 17 C 0.101733 -0.511883 0.605232 -1.178691 -0.097622 0.013255 18 C -0.221376 0.276667 -0.206120 -1.139540 -0.011699 -0.008433 19 C 6.432560 0.135595 0.404477 -0.818826 -0.005310 0.021103 20 C 0.135595 5.250041 0.223380 0.367440 0.025570 -0.063112 21 C 0.404477 0.223380 5.884613 -0.641974 -0.047591 0.406161 22 C -0.818826 0.367440 -0.641974 8.671485 0.457970 -0.037755 23 H -0.005310 0.025570 -0.047591 0.457970 0.588170 -0.006340 24 H 0.021103 -0.063112 0.406161 -0.037755 -0.006340 0.592114 25 H -0.077886 0.430856 -0.073860 0.026699 -0.000412 -0.005548 26 H 0.402862 -0.079324 0.024069 -0.009481 0.000101 -0.000420 27 H -0.062936 0.026283 -0.008181 0.020912 -0.000475 0.000110 28 H -0.007552 0.002280 0.007955 0.005458 0.007739 -0.000049 29 H 0.004472 -0.000039 0.000325 -0.003611 -0.000062 -0.000001 30 H 0.012751 -0.000541 0.002737 -0.027460 0.000078 0.000001 25 26 27 28 29 30 1 C -0.000114 -0.000260 -0.015424 -0.027143 0.365769 0.409567 2 C -0.000078 0.000275 -0.004420 0.012478 -0.019546 -0.071363 3 N 0.000010 0.000018 0.001415 -0.007174 0.000076 -0.001423 4 O -0.000003 -0.000005 -0.000578 -0.007971 0.002692 0.004608 5 C -0.000037 -0.000229 0.006541 0.006331 -0.034699 0.054763 6 C -0.000005 -0.000029 0.001371 0.001789 -0.007250 0.012897 7 C -0.000000 -0.000003 0.000639 -0.000040 0.001956 0.001679 8 C -0.000000 0.000002 -0.000137 -0.000011 -0.000206 -0.000104 9 C 0.000000 -0.000004 -0.000179 -0.000516 0.011806 -0.007236 10 C 0.000003 0.000068 -0.002746 -0.004495 0.026681 -0.006134 11 H 0.000000 -0.000000 -0.000058 0.000009 0.000133 -0.000404 12 H -0.000000 0.000000 0.000000 -0.000000 0.000008 0.000024 13 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000001 -0.000001 0.000013 -0.000004 16 C 0.001082 -0.004636 0.003822 0.411071 0.011174 -0.029136 17 C -0.005449 0.041700 -0.076641 -0.088874 0.002638 -0.082219 18 C 0.034235 -0.040474 0.428922 0.012893 0.008005 0.069674 19 C -0.077886 0.402862 -0.062936 -0.007552 0.004472 0.012751 20 C 0.430856 -0.079324 0.026283 0.002280 -0.000039 -0.000541 21 C -0.073860 0.024069 -0.008181 0.007955 0.000325 0.002737 22 C 0.026699 -0.009481 0.020912 0.005458 -0.003611 -0.027460 23 H -0.000412 0.000101 -0.000475 0.007739 -0.000062 0.000078 24 H -0.005548 -0.000420 0.000110 -0.000049 -0.000001 0.000001 25 H 0.591495 -0.005456 -0.000458 -0.000004 -0.000000 -0.000001 26 H -0.005456 0.593333 -0.006154 0.000029 -0.000002 0.000066 27 H -0.000458 -0.006154 0.601991 -0.000180 0.000137 0.003366 28 H -0.000004 0.000029 -0.000180 0.582295 -0.010860 0.007905 29 H -0.000000 -0.000002 0.000137 -0.010860 0.563096 -0.043223 30 H -0.000001 0.000066 0.003366 0.007905 -0.043223 0.579738 Mulliken charges: 1 1 C -0.203570 2 C -0.731603 3 N -0.096266 4 O -0.069043 5 C 1.655287 6 C 0.274018 7 C -0.270021 8 C -0.044683 9 C -0.420148 10 C -0.831143 11 H 0.105164 12 H 0.091135 13 H 0.091720 14 H 0.092721 15 H 0.104695 16 C -0.353448 17 C 1.150724 18 C -0.631924 19 C -0.310910 20 C -0.077591 21 C -0.192291 22 C -0.080538 23 H 0.084017 24 H 0.085207 25 H 0.084930 26 H 0.083953 27 H 0.083059 28 H 0.096637 29 H 0.120518 30 H 0.109395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026344 2 C -0.731603 3 N -0.096266 4 O -0.069043 5 C 1.655287 6 C 0.378713 7 C -0.177300 8 C 0.047037 9 C -0.329013 10 C -0.725979 16 C -0.256811 17 C 1.150724 18 C -0.548865 19 C -0.226957 20 C 0.007338 21 C -0.107085 22 C 0.003479 Electronic spatial extent (au): = 5567.6128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1878 Y= -1.8674 Z= 0.8911 Tot= 3.0113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5934 YY= -101.8451 ZZ= -97.9613 XY= -2.7724 XZ= -0.3071 YZ= 2.9731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2065 YY= -7.0452 ZZ= -3.1613 XY= -2.7724 XZ= -0.3071 YZ= 2.9731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2525 YYY= -1.1211 ZZZ= -4.9251 XYY= -6.6598 XXY= -11.0225 XXZ= -27.0532 XZZ= 21.9111 YZZ= 4.0500 YYZ= 3.8741 XYZ= -25.1508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5841.7525 YYYY= -811.9681 ZZZZ= -611.5935 XXXY= -179.2787 XXXZ= 10.2377 YYYX= 7.6709 YYYZ= 21.5507 ZZZX= -6.5484 ZZZY= -13.8385 XXYY= -1187.7682 XXZZ= -1155.2010 YYZZ= -224.7818 XXYZ= 13.6408 YYXZ= 22.1846 ZZXY= -1.7979 N-N= 1.038403965746D+03 E-N=-3.726219614006D+03 KE= 7.062452439644D+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 0.002746687 -0.000327557 -0.002988223 2 6 0.013019373 -0.000086114 0.004421008 3 7 -0.010600076 0.000042584 -0.003932180 4 8 -0.004210972 0.000236894 0.002068014 5 6 -0.002275041 0.000003788 0.000973939 6 6 -0.002138436 0.000206067 -0.001113855 7 6 0.000335159 0.000302369 -0.002451070 8 6 0.001954480 0.000096506 -0.001533180 9 6 0.001803957 -0.000265321 0.001319490 10 6 0.000372405 -0.000320473 0.002462807 11 1 -0.000202641 -0.000329140 0.002199810 12 1 0.001858495 -0.000289694 0.001162062 13 1 0.001907965 0.000033988 -0.001143832 14 1 -0.000099399 0.000315863 -0.002173022 15 1 -0.001943809 0.000250988 -0.000839567 16 6 -0.003076194 0.000169269 -0.000217407 17 6 0.000626900 -0.002000506 -0.000944207 18 6 0.002158645 0.000147441 -0.000852841 19 6 0.000785666 0.002073723 -0.000271428 20 6 -0.000840843 0.002096573 0.000532003 21 6 -0.002103174 -0.000004301 0.001013425 22 6 -0.001110783 -0.001696926 0.000426994 23 1 -0.000950391 -0.001911024 0.000469093 24 1 -0.002017802 -0.000071825 0.000986892 25 1 -0.000949331 0.001970197 0.000572566 26 1 0.001164757 0.001850910 -0.000471967 27 1 0.001880087 -0.000247242 -0.001090819 28 1 -0.001336643 -0.001575733 0.000449859 29 1 0.001335104 -0.001877819 0.000398057 30 1 0.001905855 0.001206514 0.000567578 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019373 RMS 0.002347367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014902033 RMS 0.002022405 Search for a saddle point. Step number 1 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01216 0.01501 0.01583 0.01755 Eigenvalues --- 0.01843 0.01982 0.02005 0.02014 0.02077 Eigenvalues --- 0.02079 0.02096 0.02097 0.02129 0.02131 Eigenvalues --- 0.02136 0.02137 0.02147 0.02151 0.02162 Eigenvalues --- 0.02163 0.02166 0.02173 0.02426 0.04118 Eigenvalues --- 0.05766 0.05813 0.07141 0.10018 0.11969 Eigenvalues --- 0.15922 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22022 0.22070 0.23465 0.23474 0.24993 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.35107 Eigenvalues --- 0.35162 0.35177 0.35206 0.35207 0.35223 Eigenvalues --- 0.35246 0.35247 0.35251 0.35268 0.35291 Eigenvalues --- 0.35357 0.35455 0.36223 0.38981 0.41131 Eigenvalues --- 0.41280 0.41751 0.41817 0.44955 0.45015 Eigenvalues --- 0.45412 0.45437 0.46341 0.46368 0.46931 Eigenvalues --- 0.47004 0.50125 0.92921 0.96920 Eigenvectors required to have negative eigenvalues: D1 D5 D3 D2 D6 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D4 D16 D23 D19 D44 1 -0.40825 -0.00000 0.00000 -0.00000 -0.00000 RFO step: Lambda0=2.351409921D-03 Lambda=-1.16204864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02550525 RMS(Int)= 0.00008199 Iteration 2 RMS(Cart)= 0.00024731 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18639 0.00142 0.00000 0.02392 0.02392 4.21031 R2 2.59739 -0.00577 0.00000 -0.01148 -0.01148 2.58591 R3 2.05206 -0.00225 0.00000 -0.00635 -0.00635 2.04571 R4 2.05278 -0.00221 0.00000 -0.00625 -0.00625 2.04653 R5 2.29898 -0.01490 0.00000 -0.01536 -0.01536 2.28362 R6 2.72962 -0.00193 0.00000 -0.00494 -0.00494 2.72467 R7 2.31615 -0.00469 0.00000 -0.00505 -0.00505 2.31111 R8 2.66590 -0.00438 0.00000 -0.00990 -0.00990 2.65600 R9 2.65505 -0.00445 0.00000 -0.00986 -0.00986 2.64519 R10 2.62766 -0.00476 0.00000 -0.01005 -0.01005 2.61761 R11 2.05099 -0.00212 0.00000 -0.00599 -0.00599 2.04501 R12 2.64211 -0.00450 0.00000 -0.00984 -0.00984 2.63227 R13 2.05340 -0.00220 0.00000 -0.00622 -0.00622 2.04718 R14 2.63660 -0.00496 0.00000 -0.01070 -0.01070 2.62590 R15 2.05276 -0.00222 0.00000 -0.00629 -0.00629 2.04647 R16 2.63385 -0.00438 0.00000 -0.00936 -0.00936 2.62450 R17 2.05315 -0.00221 0.00000 -0.00625 -0.00625 2.04690 R18 2.04943 -0.00222 0.00000 -0.00625 -0.00625 2.04318 R19 2.77034 -0.00259 0.00000 -0.00712 -0.00712 2.76322 R20 2.05242 -0.00211 0.00000 -0.00596 -0.00596 2.04646 R21 2.66040 -0.00444 0.00000 -0.00994 -0.00994 2.65046 R22 2.65860 -0.00446 0.00000 -0.00996 -0.00996 2.64863 R23 2.63013 -0.00467 0.00000 -0.00991 -0.00991 2.62022 R24 2.05269 -0.00217 0.00000 -0.00614 -0.00614 2.04655 R25 2.64150 -0.00447 0.00000 -0.00972 -0.00972 2.63177 R26 2.05412 -0.00223 0.00000 -0.00633 -0.00633 2.04779 R27 2.63819 -0.00464 0.00000 -0.01003 -0.01003 2.62816 R28 2.05342 -0.00226 0.00000 -0.00640 -0.00640 2.04702 R29 2.63187 -0.00449 0.00000 -0.00956 -0.00956 2.62231 R30 2.05388 -0.00225 0.00000 -0.00636 -0.00636 2.04751 R31 2.05502 -0.00218 0.00000 -0.00620 -0.00620 2.04882 A1 1.84213 0.00222 0.00000 0.00958 0.00959 1.85172 A2 1.61009 -0.00099 0.00000 -0.00459 -0.00459 1.60550 A3 1.62800 -0.00101 0.00000 -0.00527 -0.00526 1.62274 A4 2.07787 -0.00018 0.00000 -0.00086 -0.00086 2.07702 A5 2.10421 -0.00047 0.00000 -0.00385 -0.00384 2.10037 A6 2.02057 0.00054 0.00000 0.00488 0.00487 2.02543 A7 1.75484 0.00146 0.00000 0.00582 0.00582 1.76065 A8 2.09938 -0.00084 0.00000 -0.00335 -0.00335 2.09603 A9 2.42882 -0.00061 0.00000 -0.00242 -0.00242 2.42640 A10 2.50670 0.00007 0.00000 0.00028 0.00028 2.50698 A11 2.09641 -0.00004 0.00000 -0.00027 -0.00027 2.09614 A12 2.10965 0.00024 0.00000 0.00088 0.00088 2.11053 A13 2.07713 -0.00020 0.00000 -0.00061 -0.00061 2.07651 A14 2.09795 -0.00002 0.00000 -0.00004 -0.00004 2.09791 A15 2.07996 0.00021 0.00000 0.00126 0.00126 2.08121 A16 2.10528 -0.00019 0.00000 -0.00122 -0.00122 2.10406 A17 2.10251 0.00013 0.00000 0.00045 0.00045 2.10297 A18 2.08403 0.00001 0.00000 0.00022 0.00022 2.08425 A19 2.09664 -0.00014 0.00000 -0.00068 -0.00068 2.09596 A20 2.08741 0.00003 0.00000 -0.00009 -0.00009 2.08732 A21 2.09746 -0.00000 0.00000 0.00012 0.00012 2.09758 A22 2.09831 -0.00003 0.00000 -0.00003 -0.00003 2.09829 A23 2.10188 -0.00005 0.00000 -0.00032 -0.00032 2.10157 A24 2.09669 -0.00008 0.00000 -0.00050 -0.00050 2.09619 A25 2.08460 0.00013 0.00000 0.00082 0.00082 2.08543 A26 2.09948 0.00011 0.00000 0.00061 0.00061 2.10009 A27 2.09012 0.00018 0.00000 0.00115 0.00115 2.09127 A28 2.09357 -0.00029 0.00000 -0.00176 -0.00176 2.09181 A29 2.19880 -0.00026 0.00000 -0.00121 -0.00121 2.19759 A30 2.06393 -0.00001 0.00000 -0.00034 -0.00034 2.06359 A31 2.01330 0.00027 0.00000 0.00144 0.00144 2.01475 A32 2.14635 0.00005 0.00000 0.00015 0.00015 2.14649 A33 2.07809 -0.00011 0.00000 -0.00049 -0.00049 2.07760 A34 2.05866 0.00006 0.00000 0.00040 0.00040 2.05906 A35 2.10972 -0.00005 0.00000 -0.00015 -0.00015 2.10957 A36 2.09189 0.00028 0.00000 0.00170 0.00170 2.09359 A37 2.08148 -0.00024 0.00000 -0.00154 -0.00154 2.07994 A38 2.10151 -0.00000 0.00000 -0.00009 -0.00009 2.10142 A39 2.08739 0.00012 0.00000 0.00078 0.00078 2.08818 A40 2.09427 -0.00012 0.00000 -0.00069 -0.00069 2.09358 A41 2.08483 0.00007 0.00000 0.00016 0.00016 2.08499 A42 2.09853 -0.00004 0.00000 -0.00012 -0.00012 2.09842 A43 2.09981 -0.00003 0.00000 -0.00005 -0.00005 2.09976 A44 2.09625 0.00002 0.00000 0.00006 0.00006 2.09631 A45 2.09696 -0.00010 0.00000 -0.00060 -0.00060 2.09636 A46 2.08997 0.00008 0.00000 0.00053 0.00053 2.09051 A47 2.11535 -0.00010 0.00000 -0.00038 -0.00038 2.11497 A48 2.07722 0.00013 0.00000 0.00064 0.00064 2.07786 A49 2.09061 -0.00002 0.00000 -0.00026 -0.00026 2.09035 D1 0.17280 0.00025 0.00000 -0.02144 -0.02144 0.15136 D2 -2.95348 0.00021 0.00000 -0.02399 -0.02399 -2.97746 D3 -1.93946 0.00031 0.00000 -0.02097 -0.02096 -1.96042 D4 1.21745 0.00027 0.00000 -0.02352 -0.02351 1.19394 D5 2.31949 -0.00008 0.00000 -0.02512 -0.02513 2.29436 D6 -0.80679 -0.00011 0.00000 -0.02766 -0.02767 -0.83446 D7 1.64658 0.00005 0.00000 0.00260 0.00260 1.64918 D8 -1.62972 0.00004 0.00000 0.00175 0.00174 -1.62798 D9 -2.86323 0.00016 0.00000 0.00268 0.00268 -2.86056 D10 0.14365 0.00015 0.00000 0.00182 0.00182 0.14548 D11 -0.15959 0.00001 0.00000 0.00432 0.00432 -0.15526 D12 2.84730 0.00000 0.00000 0.00346 0.00347 2.85077 D13 -0.02152 0.00010 0.00000 0.00118 0.00117 -0.02035 D14 3.09984 0.00015 0.00000 0.00455 0.00455 3.10439 D15 2.97902 -0.00004 0.00000 -0.00259 -0.00259 2.97643 D16 -0.16129 -0.00004 0.00000 -0.00275 -0.00275 -0.16404 D17 -0.13954 -0.00011 0.00000 -0.00650 -0.00650 -0.14604 D18 3.00333 -0.00011 0.00000 -0.00666 -0.00665 2.99668 D19 3.14028 -0.00002 0.00000 -0.00088 -0.00088 3.13940 D20 -0.00032 -0.00001 0.00000 -0.00037 -0.00037 -0.00069 D21 -0.00257 -0.00002 0.00000 -0.00072 -0.00072 -0.00329 D22 3.14001 -0.00000 0.00000 -0.00022 -0.00022 3.13980 D23 3.14020 0.00002 0.00000 0.00115 0.00115 3.14135 D24 -0.00593 0.00002 0.00000 0.00082 0.00082 -0.00510 D25 -0.00013 0.00002 0.00000 0.00100 0.00100 0.00087 D26 3.13693 0.00001 0.00000 0.00067 0.00067 3.13760 D27 0.00378 0.00000 0.00000 0.00004 0.00004 0.00383 D28 -3.14006 0.00001 0.00000 0.00039 0.00039 -3.13967 D29 -3.13881 -0.00001 0.00000 -0.00047 -0.00047 -3.13928 D30 0.00053 -0.00000 0.00000 -0.00013 -0.00012 0.00040 D31 -0.00226 0.00001 0.00000 0.00038 0.00038 -0.00188 D32 3.13942 0.00000 0.00000 0.00016 0.00016 3.13958 D33 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D34 0.00009 -0.00000 0.00000 -0.00019 -0.00019 -0.00010 D35 -0.00045 -0.00000 0.00000 -0.00011 -0.00011 -0.00056 D36 -3.13973 -0.00001 0.00000 -0.00034 -0.00034 -3.14007 D37 3.14105 0.00000 0.00000 0.00012 0.00012 3.14116 D38 0.00177 -0.00000 0.00000 -0.00012 -0.00012 0.00165 D39 0.00163 -0.00001 0.00000 -0.00059 -0.00059 0.00105 D40 -3.13542 -0.00001 0.00000 -0.00027 -0.00027 -3.13569 D41 3.14092 -0.00001 0.00000 -0.00035 -0.00035 3.14057 D42 0.00387 -0.00000 0.00000 -0.00004 -0.00004 0.00384 D43 -0.20675 -0.00001 0.00000 0.00100 0.00100 -0.20575 D44 2.92011 0.00009 0.00000 0.00619 0.00619 2.92630 D45 3.06612 0.00002 0.00000 0.00195 0.00195 3.06807 D46 -0.09021 0.00012 0.00000 0.00714 0.00714 -0.08307 D47 3.12014 0.00010 0.00000 0.00482 0.00482 3.12496 D48 -0.03661 0.00011 0.00000 0.00571 0.00572 -0.03090 D49 -0.00687 0.00000 0.00000 -0.00031 -0.00031 -0.00719 D50 3.11956 0.00002 0.00000 0.00059 0.00059 3.12015 D51 -3.11747 -0.00008 0.00000 -0.00408 -0.00408 -3.12155 D52 0.02488 -0.00002 0.00000 -0.00148 -0.00147 0.02341 D53 0.01013 0.00001 0.00000 0.00084 0.00084 0.01098 D54 -3.13070 0.00007 0.00000 0.00345 0.00345 -3.12725 D55 -0.00063 -0.00001 0.00000 -0.00017 -0.00017 -0.00080 D56 3.13719 -0.00001 0.00000 -0.00056 -0.00056 3.13662 D57 -3.12715 -0.00003 0.00000 -0.00109 -0.00109 -3.12824 D58 0.01067 -0.00004 0.00000 -0.00149 -0.00149 0.00918 D59 0.00512 0.00000 0.00000 0.00013 0.00013 0.00525 D60 -3.14151 -0.00001 0.00000 -0.00059 -0.00059 3.14109 D61 -3.13269 0.00001 0.00000 0.00053 0.00053 -3.13216 D62 0.00387 -0.00000 0.00000 -0.00020 -0.00020 0.00367 D63 -0.00190 0.00001 0.00000 0.00039 0.00039 -0.00151 D64 3.13632 -0.00002 0.00000 -0.00118 -0.00118 3.13514 D65 -3.13846 0.00002 0.00000 0.00112 0.00112 -3.13734 D66 -0.00024 -0.00001 0.00000 -0.00046 -0.00046 -0.00069 D67 -0.00586 -0.00002 0.00000 -0.00089 -0.00089 -0.00675 D68 3.13497 -0.00008 0.00000 -0.00352 -0.00352 3.13145 D69 3.13909 0.00002 0.00000 0.00068 0.00068 3.13977 D70 -0.00327 -0.00004 0.00000 -0.00195 -0.00195 -0.00521 Item Value Threshold Converged? Maximum Force 0.014902 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.086473 0.001800 NO RMS Displacement 0.025416 0.001200 NO Predicted change in Energy=-5.588389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003718 -0.030907 0.003685 2 6 0 -0.004102 -0.023168 2.231674 3 7 0 1.182528 -0.034005 2.459973 4 8 0 2.286400 -0.061403 1.934225 5 6 0 -1.251708 -0.024362 2.954424 6 6 0 -1.259806 -0.219478 4.346287 7 6 0 -2.456961 -0.218431 5.043091 8 6 0 -3.663973 -0.029100 4.374096 9 6 0 -3.663091 0.162068 2.997742 10 6 0 -2.468574 0.165810 2.289260 11 1 0 -2.477960 0.320834 1.219267 12 1 0 -4.596795 0.311475 2.469410 13 1 0 -4.597158 -0.031061 4.923577 14 1 0 -2.448315 -0.368227 6.115969 15 1 0 -0.321670 -0.368599 4.864705 16 6 0 1.294073 -0.243193 -0.374738 17 6 0 1.892677 -1.537775 -0.697018 18 6 0 1.260632 -2.760073 -0.425564 19 6 0 1.860259 -3.962503 -0.767862 20 6 0 3.105758 -3.976782 -1.390816 21 6 0 3.748603 -2.773761 -1.662320 22 6 0 3.149991 -1.570846 -1.315515 23 1 0 3.660292 -0.636634 -1.521211 24 1 0 4.720540 -2.772774 -2.141179 25 1 0 3.571873 -4.917795 -1.656592 26 1 0 1.356213 -4.895454 -0.544648 27 1 0 0.297477 -2.772582 0.069453 28 1 0 1.917899 0.619749 -0.572058 29 1 0 -0.404831 0.973740 -0.037439 30 1 0 -0.727647 -0.834584 -0.049879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228002 0.000000 3 N 2.727735 1.208441 0.000000 4 O 2.995422 2.310051 1.222986 0.000000 5 C 3.203808 1.441836 2.483964 3.682443 0.000000 6 C 4.524545 2.467168 3.091533 4.291690 1.405495 7 C 5.607957 3.736136 4.466810 5.673551 2.419262 8 C 5.700698 4.240833 5.210802 6.431248 2.799020 9 C 4.732086 3.742910 4.879310 6.047930 2.418968 10 C 3.367205 2.472378 3.660549 4.773621 1.399776 11 H 2.779071 2.695047 3.881293 4.832845 2.152586 12 H 5.224307 4.611001 5.789647 6.914031 3.396709 13 H 6.730901 5.323774 6.282844 7.504700 3.881964 14 H 6.591651 4.602281 5.163432 6.324449 3.397864 15 H 4.883097 2.674513 2.856098 3.934985 2.152357 16 C 1.368404 2.920112 2.844607 2.519736 4.196691 17 C 2.521497 3.803819 3.568225 3.042717 5.050802 18 C 3.038286 4.018845 3.970375 3.728756 5.021981 19 C 4.418952 5.290691 5.129457 4.764603 6.248896 20 C 5.213770 6.198768 5.837198 5.201676 7.313702 21 C 4.937482 6.067269 5.575330 4.736038 7.340070 22 C 3.749343 4.992610 4.526268 3.685786 6.324472 23 H 4.014621 5.280935 4.727823 3.762779 6.673375 24 H 5.868295 7.000315 6.417864 5.466762 8.317853 25 H 6.278777 7.201638 6.819566 6.175026 8.274907 26 H 5.080738 5.770407 5.717657 5.511634 6.540053 27 H 2.758954 3.510759 3.741351 3.844955 4.275014 28 H 2.108896 3.459529 3.187691 2.623207 4.785119 29 H 1.082543 2.510634 3.126072 3.493093 3.265678 30 H 1.082977 2.527331 3.254083 3.690387 3.155462 6 7 8 9 10 6 C 0.000000 7 C 1.385178 0.000000 8 C 2.411853 1.392939 0.000000 9 C 2.782073 2.404783 1.389566 0.000000 10 C 2.416801 2.780533 2.411121 1.388824 0.000000 11 H 3.399131 3.861720 3.388514 2.143063 1.081206 12 H 3.865239 3.388735 2.148017 1.083171 2.140793 13 H 3.392151 2.151705 1.082944 2.149097 3.392529 14 H 2.136927 1.083319 2.151036 3.388250 3.863846 15 H 1.082170 2.147985 3.395136 3.864228 3.395248 16 C 5.367582 6.589670 6.868732 6.009272 4.628357 17 C 6.091878 7.321808 7.672591 6.885294 5.553429 18 C 5.964712 7.084253 7.399100 6.670906 5.462421 19 C 7.063962 8.150070 8.510495 7.854887 6.717720 20 C 8.129565 9.298613 9.728702 9.066799 7.859848 21 C 8.228723 9.486901 9.945741 9.234094 7.931542 22 C 7.302637 8.584801 9.009925 8.247743 6.897728 23 H 7.668697 8.982525 9.421709 8.642385 7.261310 24 H 9.185372 10.471625 10.967069 10.261924 8.941333 25 H 9.025179 10.164479 10.612540 9.990623 8.826086 26 H 7.254623 8.224213 8.548550 7.957417 6.948125 27 H 5.218695 6.232792 6.461403 5.733512 4.605729 28 H 5.915422 7.167415 7.486169 6.640813 5.256838 29 H 4.622965 5.607521 5.575781 4.526300 3.213303 30 H 4.470774 5.413734 5.370509 4.347199 3.082724 11 12 13 14 15 11 H 0.000000 12 H 2.460164 0.000000 13 H 4.282142 2.477956 0.000000 14 H 4.945036 4.286648 2.480526 0.000000 15 H 4.291168 4.947386 4.289196 2.467445 0.000000 16 C 4.133668 6.564995 7.926144 7.493357 5.484352 17 C 5.121430 7.453806 8.716607 8.162650 6.099431 18 C 5.116105 7.219746 8.388952 7.891063 6.017456 19 C 6.412160 8.392875 9.462925 8.880865 7.028710 20 C 7.513983 9.623919 10.713318 10.011055 7.993609 21 C 7.526630 9.809971 10.979443 10.231822 8.059403 22 C 6.455804 8.825048 10.065561 9.381593 7.189780 23 H 6.790074 9.219732 10.492259 9.783335 7.530457 24 H 8.525339 10.843562 12.010298 11.196197 8.960264 25 H 8.503780 10.540222 11.572029 10.833003 8.853370 26 H 6.709840 8.463744 9.434322 8.906967 7.250435 27 H 4.312117 6.262995 7.418619 7.062624 5.399714 28 H 4.756234 7.196304 8.548188 8.047958 5.962456 29 H 2.510669 4.929041 6.572436 6.621264 5.083286 30 H 2.451391 4.757160 6.352482 6.418401 4.953291 16 17 18 19 20 16 C 0.000000 17 C 1.462236 0.000000 18 C 2.517616 1.402562 0.000000 19 C 3.782641 2.425979 1.386563 0.000000 20 C 4.272505 2.810992 2.411759 1.392675 0.000000 21 C 3.753180 2.429801 2.778444 2.403956 1.390763 22 C 2.468229 1.401596 2.403321 2.771886 2.407520 23 H 2.658606 2.148444 3.386415 3.856041 3.388376 24 H 4.610831 3.406998 3.861924 3.388607 2.149464 25 H 5.355691 3.894228 3.393085 2.152219 1.083239 26 H 4.655778 3.403677 2.140834 1.083645 2.149620 27 H 2.754691 2.157982 1.082989 2.135250 3.386580 28 H 1.082941 2.161287 3.446253 4.586796 4.817621 29 H 2.116831 3.467174 4.106795 5.480022 6.218000 30 H 2.131345 2.789151 2.793189 4.122697 5.134834 21 22 23 24 25 21 C 0.000000 22 C 1.387665 0.000000 23 H 2.143600 1.084191 0.000000 24 H 1.083498 2.143123 2.464057 0.000000 25 H 2.151313 3.390632 4.284213 2.481002 0.000000 26 H 3.387374 3.855502 4.939636 4.286417 2.479126 27 H 3.861258 3.391038 4.289640 4.944732 4.278181 28 H 4.007002 2.620971 2.348473 4.671847 5.880156 29 H 5.825377 4.554685 4.617371 6.688162 7.290131 30 H 5.137820 4.144876 4.632280 6.149216 6.143290 26 27 28 29 30 26 H 0.000000 27 H 2.450434 0.000000 28 H 5.543800 3.813819 0.000000 29 H 6.148657 3.813082 2.409606 0.000000 30 H 4.591072 2.195668 3.063767 1.836954 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.271877 0.185369 1.602858 2 6 0 1.153027 0.789754 0.000246 3 7 0 0.477320 1.575575 -0.621232 4 8 0 -0.628303 2.095373 -0.676922 5 6 0 2.473616 0.213047 -0.048170 6 6 0 3.300562 0.437920 -1.162175 7 6 0 4.570596 -0.112962 -1.209729 8 6 0 5.040344 -0.897847 -0.159219 9 6 0 4.226914 -1.125924 0.944052 10 6 0 2.952889 -0.576268 1.003805 11 1 0 2.329658 -0.755057 1.869036 12 1 0 4.584402 -1.733814 1.766203 13 1 0 6.033419 -1.327615 -0.202456 14 1 0 5.197972 0.070012 -2.073732 15 1 0 2.933790 1.046092 -1.978692 16 6 0 -1.480559 0.727762 1.260181 17 6 0 -2.543085 0.053402 0.515594 18 6 0 -2.353831 -1.167547 -0.148218 19 6 0 -3.398208 -1.778518 -0.825379 20 6 0 -4.658963 -1.187726 -0.857118 21 6 0 -4.862309 0.025622 -0.208535 22 6 0 -3.815587 0.638789 0.465271 23 1 0 -3.977861 1.589253 0.961008 24 1 0 -5.837347 0.497574 -0.231521 25 1 0 -5.472773 -1.667246 -1.387381 26 1 0 -3.228632 -2.719480 -1.335399 27 1 0 -1.378485 -1.638255 -0.146896 28 1 0 -1.740178 1.697854 1.665498 29 1 0 0.323108 0.669567 2.366693 30 1 0 -0.083058 -0.870132 1.450857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1839672 0.2020420 0.1957320 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1040.0631669840 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.22D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.29D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999878 -0.015599 0.000092 0.000758 Ang= -1.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473894895 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001378120 0.000093004 -0.003430436 2 6 0.001861569 0.000159463 0.005580660 3 7 -0.001803918 -0.000305479 -0.006526253 4 8 0.001034689 0.000595708 0.002434392 5 6 -0.000721796 -0.000027983 -0.000902858 6 6 0.000243494 -0.000098144 -0.000027916 7 6 0.000082503 -0.000048563 0.000352056 8 6 -0.000323170 0.000000182 0.000108143 9 6 -0.000386711 0.000063372 -0.000130798 10 6 0.000185117 0.000052558 -0.000065241 11 1 -0.000047450 -0.000025728 -0.000115803 12 1 -0.000099773 0.000015616 -0.000048108 13 1 -0.000092462 -0.000000128 0.000080420 14 1 -0.000014476 -0.000015690 0.000121495 15 1 0.000053234 -0.000030353 0.000134328 16 6 -0.002375895 -0.000179294 0.000392541 17 6 0.000262012 -0.000092588 0.000053091 18 6 -0.000129535 0.000094252 0.000039662 19 6 -0.000298149 -0.000209765 0.000108189 20 6 0.000272065 -0.000221118 -0.000131282 21 6 0.000313170 -0.000128220 -0.000163783 22 6 -0.000015405 0.000252972 0.000008937 23 1 0.000058775 0.000077831 -0.000020624 24 1 0.000101349 -0.000028508 -0.000067802 25 1 0.000054692 -0.000101273 -0.000025424 26 1 -0.000020962 -0.000113274 0.000023168 27 1 -0.000084579 -0.000094966 0.000014008 28 1 0.000390942 0.000215834 0.000591302 29 1 0.000224519 0.000120648 0.000734737 30 1 -0.000101969 -0.000020366 0.000879198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006526253 RMS 0.001115479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006128440 RMS 0.000607892 Search for a saddle point. Step number 2 out of a maximum of 160 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 --- -0.01480 0.01193 0.01463 0.01573 0.01732 Eigenvalues --- 0.01843 0.02001 0.02009 0.02026 0.02069 Eigenvalues --- 0.02078 0.02095 0.02098 0.02129 0.02131 Eigenvalues --- 0.02135 0.02137 0.02147 0.02151 0.02161 Eigenvalues --- 0.02162 0.02165 0.02173 0.02427 0.04100 Eigenvalues --- 0.05140 0.05904 0.07145 0.10086 0.11965 Eigenvalues --- 0.15922 0.15971 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.21849 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22060 0.23466 0.23471 0.24758 Eigenvalues --- 0.24995 0.24997 0.25000 0.26406 0.35113 Eigenvalues --- 0.35166 0.35184 0.35206 0.35215 0.35231 Eigenvalues --- 0.35245 0.35250 0.35256 0.35284 0.35343 Eigenvalues --- 0.35430 0.35671 0.36576 0.39119 0.41148 Eigenvalues --- 0.41304 0.41751 0.41817 0.44973 0.45016 Eigenvalues --- 0.45425 0.46127 0.46336 0.46366 0.46967 Eigenvalues --- 0.48337 0.49868 0.92901 0.96310 Eigenvectors required to have negative eigenvalues: D6 D4 D2 D5 D3 1 0.39284 0.37214 0.36796 0.35253 0.33183 D1 R1 A10 D12 D11 1 0.32764 -0.22448 -0.21101 -0.17793 -0.11517 RFO step: Lambda0=1.491293880D-04 Lambda=-2.59111299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04492546 RMS(Int)= 0.00026264 Iteration 2 RMS(Cart)= 0.00064123 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21031 0.00099 0.00000 0.00234 0.00234 4.21266 R2 2.58591 -0.00154 0.00000 -0.00019 -0.00019 2.58572 R3 2.04571 0.00000 0.00000 -0.00009 -0.00009 2.04562 R4 2.04653 0.00004 0.00000 -0.00009 -0.00009 2.04644 R5 2.28362 -0.00153 0.00000 -0.00012 -0.00012 2.28350 R6 2.72467 0.00072 0.00000 -0.00002 -0.00002 2.72466 R7 2.31111 -0.00013 0.00000 -0.00003 -0.00003 2.31108 R8 2.65600 0.00041 0.00000 -0.00009 -0.00009 2.65591 R9 2.64519 0.00033 0.00000 -0.00009 -0.00009 2.64510 R10 2.61761 0.00043 0.00000 -0.00008 -0.00008 2.61752 R11 2.04501 0.00011 0.00000 -0.00008 -0.00008 2.04493 R12 2.63227 0.00044 0.00000 -0.00008 -0.00008 2.63219 R13 2.04718 0.00012 0.00000 -0.00008 -0.00008 2.04710 R14 2.62590 0.00037 0.00000 -0.00010 -0.00010 2.62580 R15 2.04647 0.00012 0.00000 -0.00008 -0.00008 2.04639 R16 2.62450 0.00054 0.00000 -0.00007 -0.00007 2.62442 R17 2.04690 0.00011 0.00000 -0.00008 -0.00008 2.04681 R18 2.04318 0.00011 0.00000 -0.00008 -0.00008 2.04310 R19 2.76322 0.00075 0.00000 -0.00005 -0.00005 2.76318 R20 2.04646 0.00029 0.00000 -0.00006 -0.00006 2.04640 R21 2.65046 0.00038 0.00000 -0.00009 -0.00009 2.65037 R22 2.64863 0.00040 0.00000 -0.00009 -0.00009 2.64854 R23 2.62022 0.00041 0.00000 -0.00009 -0.00009 2.62014 R24 2.04655 0.00008 0.00000 -0.00008 -0.00008 2.04647 R25 2.63177 0.00049 0.00000 -0.00008 -0.00008 2.63169 R26 2.04779 0.00011 0.00000 -0.00008 -0.00008 2.04771 R27 2.62816 0.00029 0.00000 -0.00009 -0.00009 2.62807 R28 2.04702 0.00012 0.00000 -0.00008 -0.00008 2.04694 R29 2.62231 0.00054 0.00000 -0.00007 -0.00007 2.62223 R30 2.04751 0.00012 0.00000 -0.00008 -0.00008 2.04743 R31 2.04882 0.00010 0.00000 -0.00008 -0.00008 2.04874 A1 1.85172 -0.00047 0.00000 0.00008 0.00008 1.85180 A2 1.60550 -0.00048 0.00000 -0.00028 -0.00028 1.60522 A3 1.62274 -0.00014 0.00000 -0.00029 -0.00029 1.62245 A4 2.07702 0.00040 0.00000 0.00008 0.00008 2.07709 A5 2.10037 0.00006 0.00000 -0.00016 -0.00016 2.10021 A6 2.02543 -0.00000 0.00000 0.00030 0.00030 2.02573 A7 1.76065 -0.00104 0.00000 0.00002 0.00002 1.76067 A8 2.09603 -0.00067 0.00000 -0.00013 -0.00013 2.09590 A9 2.42640 0.00171 0.00000 0.00012 0.00012 2.42652 A10 2.50698 0.00613 0.00000 0.00059 0.00059 2.50756 A11 2.09614 -0.00011 0.00000 -0.00002 -0.00002 2.09612 A12 2.11053 0.00024 0.00000 0.00004 0.00004 2.11057 A13 2.07651 -0.00013 0.00000 -0.00002 -0.00002 2.07649 A14 2.09791 0.00009 0.00000 0.00001 0.00001 2.09791 A15 2.08121 0.00005 0.00000 0.00005 0.00005 2.08126 A16 2.10406 -0.00014 0.00000 -0.00006 -0.00006 2.10401 A17 2.10297 0.00001 0.00000 0.00001 0.00001 2.10298 A18 2.08425 0.00001 0.00000 0.00001 0.00001 2.08427 A19 2.09596 -0.00002 0.00000 -0.00002 -0.00002 2.09594 A20 2.08732 -0.00005 0.00000 -0.00001 -0.00001 2.08731 A21 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A22 2.09829 0.00005 0.00000 0.00001 0.00001 2.09829 A23 2.10157 -0.00003 0.00000 -0.00001 -0.00001 2.10155 A24 2.09619 0.00001 0.00000 -0.00002 -0.00002 2.09618 A25 2.08543 0.00002 0.00000 0.00003 0.00003 2.08545 A26 2.10009 0.00011 0.00000 0.00003 0.00003 2.10012 A27 2.09127 -0.00001 0.00000 0.00004 0.00004 2.09131 A28 2.09181 -0.00010 0.00000 -0.00006 -0.00006 2.09175 A29 2.19759 0.00056 0.00000 0.00003 0.00003 2.19762 A30 2.06359 -0.00023 0.00000 -0.00004 -0.00004 2.06355 A31 2.01475 -0.00029 0.00000 0.00001 0.00001 2.01475 A32 2.14649 0.00020 0.00000 0.00003 0.00003 2.14652 A33 2.07760 -0.00007 0.00000 -0.00001 -0.00001 2.07758 A34 2.05906 -0.00013 0.00000 -0.00000 -0.00000 2.05905 A35 2.10957 0.00007 0.00000 0.00000 0.00000 2.10957 A36 2.09359 0.00006 0.00000 0.00006 0.00006 2.09365 A37 2.07994 -0.00013 0.00000 -0.00006 -0.00006 2.07987 A38 2.10142 0.00003 0.00000 0.00000 0.00000 2.10142 A39 2.08818 0.00002 0.00000 0.00003 0.00003 2.08820 A40 2.09358 -0.00005 0.00000 -0.00003 -0.00003 2.09355 A41 2.08499 -0.00005 0.00000 -0.00000 -0.00000 2.08499 A42 2.09842 0.00003 0.00000 -0.00000 -0.00000 2.09842 A43 2.09976 0.00002 0.00000 0.00000 0.00000 2.09977 A44 2.09631 -0.00003 0.00000 -0.00000 -0.00000 2.09631 A45 2.09636 -0.00002 0.00000 -0.00002 -0.00002 2.09634 A46 2.09051 0.00004 0.00000 0.00002 0.00002 2.09053 A47 2.11497 0.00011 0.00000 0.00000 0.00000 2.11497 A48 2.07786 -0.00004 0.00000 0.00001 0.00001 2.07788 A49 2.09035 -0.00007 0.00000 -0.00002 -0.00002 2.09033 D1 0.15136 0.00047 0.00000 0.04813 0.04813 0.19949 D2 -2.97746 0.00040 0.00000 0.04735 0.04735 -2.93012 D3 -1.96042 0.00032 0.00000 0.04813 0.04813 -1.91229 D4 1.19394 0.00025 0.00000 0.04735 0.04735 1.24129 D5 2.29436 0.00037 0.00000 0.04788 0.04788 2.34224 D6 -0.83446 0.00030 0.00000 0.04709 0.04709 -0.78737 D7 1.64918 0.00016 0.00000 0.00064 0.00064 1.64982 D8 -1.62798 0.00043 0.00000 0.00063 0.00063 -1.62735 D9 -2.86056 -0.00055 0.00000 0.00038 0.00038 -2.86018 D10 0.14548 -0.00028 0.00000 0.00036 0.00036 0.14584 D11 -0.15526 0.00062 0.00000 0.00102 0.00102 -0.15425 D12 2.85077 0.00089 0.00000 0.00100 0.00100 2.85177 D13 -0.02035 0.00036 0.00000 -0.00001 -0.00001 -0.02036 D14 3.10439 0.00040 0.00000 0.00102 0.00102 3.10541 D15 2.97643 -0.00002 0.00000 -0.00084 -0.00084 2.97559 D16 -0.16404 -0.00001 0.00000 -0.00087 -0.00087 -0.16491 D17 -0.14604 -0.00008 0.00000 -0.00201 -0.00201 -0.14805 D18 2.99668 -0.00007 0.00000 -0.00204 -0.00204 2.99463 D19 3.13940 -0.00001 0.00000 -0.00021 -0.00021 3.13919 D20 -0.00069 -0.00000 0.00000 -0.00009 -0.00009 -0.00079 D21 -0.00329 -0.00002 0.00000 -0.00018 -0.00018 -0.00347 D22 3.13980 -0.00001 0.00000 -0.00006 -0.00006 3.13973 D23 3.14135 0.00001 0.00000 0.00027 0.00027 -3.14157 D24 -0.00510 0.00002 0.00000 0.00020 0.00020 -0.00490 D25 0.00087 0.00002 0.00000 0.00024 0.00024 0.00111 D26 3.13760 0.00003 0.00000 0.00017 0.00017 3.13778 D27 0.00383 0.00001 0.00000 0.00002 0.00002 0.00384 D28 -3.13967 0.00001 0.00000 0.00009 0.00009 -3.13958 D29 -3.13928 0.00000 0.00000 -0.00010 -0.00010 -3.13938 D30 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00038 D31 -0.00188 0.00000 0.00000 0.00009 0.00009 -0.00180 D32 3.13958 0.00000 0.00000 0.00003 0.00003 3.13961 D33 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D34 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D35 -0.00056 -0.00000 0.00000 -0.00003 -0.00003 -0.00059 D36 -3.14007 -0.00001 0.00000 -0.00008 -0.00008 -3.14015 D37 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D38 0.00165 -0.00001 0.00000 -0.00003 -0.00003 0.00162 D39 0.00105 -0.00001 0.00000 -0.00014 -0.00014 0.00091 D40 -3.13569 -0.00002 0.00000 -0.00007 -0.00007 -3.13576 D41 3.14057 -0.00000 0.00000 -0.00008 -0.00008 3.14049 D42 0.00384 -0.00001 0.00000 -0.00002 -0.00002 0.00382 D43 -0.20575 0.00017 0.00000 0.00085 0.00085 -0.20490 D44 2.92630 0.00014 0.00000 0.00219 0.00219 2.92848 D45 3.06807 -0.00010 0.00000 0.00086 0.00086 3.06893 D46 -0.08307 -0.00012 0.00000 0.00221 0.00221 -0.08086 D47 3.12496 -0.00001 0.00000 0.00119 0.00119 3.12615 D48 -0.03090 -0.00000 0.00000 0.00141 0.00141 -0.02949 D49 -0.00719 0.00001 0.00000 -0.00014 -0.00014 -0.00733 D50 3.12015 0.00002 0.00000 0.00008 0.00008 3.12023 D51 -3.12155 0.00001 0.00000 -0.00102 -0.00102 -3.12257 D52 0.02341 0.00001 0.00000 -0.00045 -0.00045 0.02296 D53 0.01098 -0.00001 0.00000 0.00026 0.00026 0.01123 D54 -3.12725 -0.00001 0.00000 0.00083 0.00083 -3.12643 D55 -0.00080 -0.00000 0.00000 -0.00001 -0.00001 -0.00081 D56 3.13662 -0.00001 0.00000 -0.00010 -0.00010 3.13652 D57 -3.12824 -0.00001 0.00000 -0.00023 -0.00023 -3.12847 D58 0.00918 -0.00002 0.00000 -0.00032 -0.00032 0.00886 D59 0.00525 -0.00001 0.00000 0.00004 0.00004 0.00529 D60 3.14109 -0.00000 0.00000 -0.00014 -0.00014 3.14095 D61 -3.13216 -0.00000 0.00000 0.00014 0.00014 -3.13202 D62 0.00367 0.00000 0.00000 -0.00004 -0.00004 0.00363 D63 -0.00151 0.00001 0.00000 0.00007 0.00007 -0.00144 D64 3.13514 0.00001 0.00000 -0.00028 -0.00028 3.13486 D65 -3.13734 0.00000 0.00000 0.00025 0.00025 -3.13709 D66 -0.00069 0.00001 0.00000 -0.00010 -0.00010 -0.00080 D67 -0.00675 -0.00000 0.00000 -0.00022 -0.00022 -0.00698 D68 3.13145 -0.00000 0.00000 -0.00080 -0.00080 3.13065 D69 3.13977 -0.00000 0.00000 0.00013 0.00013 3.13990 D70 -0.00521 -0.00000 0.00000 -0.00045 -0.00045 -0.00566 Item Value Threshold Converged? Maximum Force 0.006128 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.215999 0.001800 NO RMS Displacement 0.045030 0.001200 NO Predicted change in Energy=-5.472645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018370 0.009838 0.000357 2 6 0 0.010556 0.022042 2.229552 3 7 0 1.196157 0.047755 2.461641 4 8 0 2.302346 0.052898 1.940129 5 6 0 -1.238879 -0.014670 2.948181 6 6 0 -1.245895 -0.208156 4.340229 7 6 0 -2.444820 -0.240942 5.033120 8 6 0 -3.654581 -0.087580 4.359983 9 6 0 -3.654733 0.101648 2.983412 10 6 0 -2.458538 0.139057 2.278826 11 1 0 -2.468969 0.292214 1.208617 12 1 0 -4.590614 0.223137 2.451874 13 1 0 -4.589074 -0.115874 4.906424 14 1 0 -2.435365 -0.388965 6.106194 15 1 0 -0.305596 -0.329236 4.861940 16 6 0 1.313348 -0.226136 -0.373277 17 6 0 1.889820 -1.531620 -0.691788 18 6 0 1.234735 -2.742007 -0.421843 19 6 0 1.814619 -3.955416 -0.759192 20 6 0 3.062857 -3.992839 -1.375575 21 6 0 3.728417 -2.801921 -1.645446 22 6 0 3.149586 -1.588041 -1.303460 23 1 0 3.677834 -0.663467 -1.507159 24 1 0 4.702774 -2.819018 -2.118953 25 1 0 3.513563 -4.942382 -1.637379 26 1 0 1.292974 -4.878879 -0.537170 27 1 0 0.268884 -2.736656 0.067929 28 1 0 1.953132 0.625235 -0.569575 29 1 0 -0.364721 1.021317 -0.043780 30 1 0 -0.719280 -0.781160 -0.053813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.229242 0.000000 3 N 2.728834 1.208378 0.000000 4 O 2.996851 2.310199 1.222970 0.000000 5 C 3.204831 1.441826 2.483951 3.682527 0.000000 6 C 4.525525 2.467107 3.091634 4.291694 1.405447 7 C 5.608823 3.736044 4.466829 5.673493 2.419187 8 C 5.701438 4.240752 5.210727 6.431205 2.798949 9 C 4.732730 3.742858 4.879168 6.047942 2.418910 10 C 3.367965 2.472355 3.660403 4.773693 1.399727 11 H 2.779655 2.695059 3.881105 4.832994 2.152530 12 H 5.224764 4.610925 5.789436 6.914026 3.396616 13 H 6.731555 5.323650 6.282725 7.504602 3.881851 14 H 6.592504 4.602153 5.163472 6.324337 3.397753 15 H 4.884149 2.674474 2.856364 3.935018 2.152310 16 C 1.368304 2.921229 2.850528 2.531368 4.194123 17 C 2.521405 3.805224 3.594399 3.099655 5.033812 18 C 3.038165 4.021005 4.012324 3.811850 4.991412 19 C 4.418899 5.292203 5.175098 4.857036 6.212725 20 C 5.213781 6.199415 5.876665 5.285855 7.281869 21 C 4.937521 6.067361 5.603674 4.800003 7.317391 22 C 3.749356 4.992800 4.546174 3.732475 6.309562 23 H 4.014676 5.280328 4.734547 3.780072 6.666713 24 H 5.868351 6.999860 6.441785 5.521423 8.297196 25 H 6.278777 7.202064 6.861035 6.262463 8.239867 26 H 5.080660 5.772207 5.768359 5.610550 6.497575 27 H 2.758724 3.514223 3.787167 3.927049 4.240096 28 H 2.108753 3.460138 3.177226 2.597717 4.793018 29 H 1.082495 2.511458 3.108263 3.462221 3.284700 30 H 1.082932 2.528152 3.268564 3.715061 3.141570 6 7 8 9 10 6 C 0.000000 7 C 1.385133 0.000000 8 C 2.411783 1.392894 0.000000 9 C 2.781983 2.404695 1.389516 0.000000 10 C 2.416700 2.780418 2.411037 1.388785 0.000000 11 H 3.399011 3.861562 3.388366 2.142954 1.081163 12 H 3.865105 3.388603 2.147925 1.083128 2.140739 13 H 3.392040 2.151631 1.082901 2.149019 3.392410 14 H 2.136858 1.083277 2.150948 3.388116 3.863689 15 H 1.082130 2.147877 3.395004 3.864097 3.395133 16 C 5.363505 6.584313 6.863182 6.004718 4.625380 17 C 6.074986 7.295857 7.638457 6.849579 5.524846 18 C 5.937276 7.039252 7.336024 6.602199 5.406885 19 C 7.029424 8.092652 8.430792 7.770500 6.652378 20 C 8.096887 9.245680 9.657724 8.993976 7.804679 21 C 8.203640 9.448318 9.896539 9.185203 7.894788 22 C 7.285297 8.559457 8.979012 8.217729 6.875077 23 H 7.657830 8.968873 9.408470 8.632333 7.254846 24 H 9.161020 10.434880 10.921664 10.218236 8.909268 25 H 8.988722 10.104525 10.531844 9.908502 8.764911 26 H 7.214605 8.155348 8.450855 7.853658 6.869014 27 H 5.190416 6.184327 6.390063 5.652503 4.538350 28 H 5.918994 7.175127 7.500340 6.659280 5.273764 29 H 4.637630 5.629834 5.607670 4.564413 3.249146 30 H 4.462428 5.398724 5.345900 4.315203 3.051725 11 12 13 14 15 11 H 0.000000 12 H 2.460048 0.000000 13 H 4.281957 2.477852 0.000000 14 H 4.944836 4.286470 2.480421 0.000000 15 H 4.291055 4.947212 4.289019 2.467317 0.000000 16 C 4.132433 6.560495 7.919974 7.487517 5.480795 17 C 5.092834 7.413353 8.678731 8.137902 6.091754 18 C 5.057897 7.140379 8.318879 7.849950 6.009363 19 C 6.345373 8.294471 9.372757 8.826974 7.017237 20 C 7.459278 9.539362 10.632328 9.959680 7.979665 21 C 7.491792 9.754244 10.923484 10.193257 8.045714 22 C 6.435375 8.791677 10.030792 9.355877 7.178790 23 H 6.787633 9.210170 10.477389 9.767789 7.519631 24 H 8.496257 10.794175 11.958317 11.158460 8.945147 25 H 8.443422 10.444245 11.479079 10.774334 8.837887 26 H 6.628740 8.341556 9.322951 8.842744 7.239135 27 H 4.239229 6.169140 7.340251 7.020347 5.395205 28 H 4.777850 7.218826 8.563660 8.053161 5.959381 29 H 2.554986 4.972279 6.606276 6.640682 5.088573 30 H 2.409829 4.719567 6.326284 6.406595 4.953786 16 17 18 19 20 16 C 0.000000 17 C 1.462210 0.000000 18 C 2.517568 1.402513 0.000000 19 C 3.782557 2.425899 1.386518 0.000000 20 C 4.272404 2.810903 2.411683 1.392632 0.000000 21 C 3.753084 2.429726 2.778353 2.403876 1.390714 22 C 2.468156 1.401548 2.403236 2.771792 2.407442 23 H 2.658522 2.148375 3.386292 3.855898 3.388248 24 H 4.610708 3.406891 3.861788 3.388478 2.149370 25 H 5.355547 3.894096 3.392969 2.152144 1.083195 26 H 4.655673 3.403568 2.140774 1.083601 2.149529 27 H 2.754683 2.157942 1.082946 2.135135 3.386441 28 H 1.082907 2.161242 3.446191 4.586665 4.817440 29 H 2.116748 3.467039 4.106555 5.479891 6.218016 30 H 2.131123 2.788835 2.792586 4.122390 5.134831 21 22 23 24 25 21 C 0.000000 22 C 1.387626 0.000000 23 H 2.143518 1.084148 0.000000 24 H 1.083454 2.143065 2.463980 0.000000 25 H 2.151232 3.390515 4.284047 2.480889 0.000000 26 H 3.387242 3.855363 4.939447 4.286233 2.479013 27 H 3.861124 3.390939 4.289517 4.944554 4.277995 28 H 4.006811 2.620816 2.348279 4.671614 5.879924 29 H 5.825484 4.554766 4.617599 6.688350 7.290154 30 H 5.137974 4.144972 4.632567 6.149499 6.143322 26 27 28 29 30 26 H 0.000000 27 H 2.450311 0.000000 28 H 5.543656 3.813845 0.000000 29 H 6.148471 3.812650 2.409519 0.000000 30 H 4.590653 2.194369 3.063616 1.837046 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.281002 0.272846 1.608094 2 6 0 1.154741 0.825637 -0.005158 3 7 0 0.495908 1.619208 -0.634730 4 8 0 -0.597432 2.163823 -0.695207 5 6 0 2.462004 0.218961 -0.048394 6 6 0 3.291295 0.410532 -1.166812 7 6 0 4.548666 -0.168955 -1.209355 8 6 0 5.003171 -0.949968 -0.149356 9 6 0 4.187260 -1.145294 0.958295 10 6 0 2.925867 -0.566832 1.013018 11 1 0 2.300706 -0.720348 1.881649 12 1 0 4.532937 -1.749991 1.787762 13 1 0 5.986359 -1.402152 -0.188679 14 1 0 5.178087 -0.011436 -2.076825 15 1 0 2.936430 1.015794 -1.990665 16 6 0 -1.492111 0.785365 1.230210 17 6 0 -2.538972 0.066788 0.505098 18 6 0 -2.329100 -1.179828 -0.102311 19 6 0 -3.358887 -1.831230 -0.763858 20 6 0 -4.625254 -1.256285 -0.835828 21 6 0 -4.848944 -0.018063 -0.243497 22 6 0 -3.816754 0.635474 0.414514 23 1 0 -3.994638 1.605180 0.865516 24 1 0 -5.828427 0.441785 -0.298495 25 1 0 -5.427588 -1.767358 -1.353876 26 1 0 -3.173447 -2.791595 -1.230228 27 1 0 -1.349082 -1.639429 -0.069097 28 1 0 -1.767059 1.768896 1.590431 29 1 0 0.300226 0.796478 2.356277 30 1 0 -0.078295 -0.785744 1.503028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1463882 0.2043598 0.1965067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1039.7700953215 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.25D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.47D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999921 0.012555 0.000948 0.000133 Ang= 1.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473928385 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001660155 -0.000369473 -0.003656476 2 6 0.001770315 -0.000021946 0.005933343 3 7 -0.001955502 0.000253658 -0.006947403 4 8 0.001329121 -0.000323432 0.002578304 5 6 -0.000669651 -0.000028894 -0.000922075 6 6 0.000249296 -0.000069807 -0.000008587 7 6 0.000069082 -0.000043590 0.000366532 8 6 -0.000336315 -0.000013819 0.000125674 9 6 -0.000394950 0.000043116 -0.000143561 10 6 0.000148696 0.000076123 -0.000051906 11 1 -0.000046711 0.000032494 -0.000129552 12 1 -0.000126155 0.000019767 -0.000065523 13 1 -0.000119231 -0.000003520 0.000095593 14 1 -0.000013073 -0.000024555 0.000151718 15 1 0.000080628 -0.000035087 0.000140653 16 6 -0.002664709 0.000658503 -0.000314330 17 6 0.000328872 0.000220250 0.000884748 18 6 -0.000154414 -0.000029882 0.000134932 19 6 -0.000361916 -0.000264762 0.000095412 20 6 0.000240455 -0.000201597 -0.000117471 21 6 0.000351438 -0.000095890 -0.000205789 22 6 0.000163733 0.000272932 0.000029410 23 1 0.000046442 0.000096814 -0.000024882 24 1 0.000120085 -0.000026404 -0.000083246 25 1 0.000063326 -0.000128595 -0.000033210 26 1 -0.000040510 -0.000134869 0.000021192 27 1 -0.000102606 -0.000079472 0.000034362 28 1 0.000238184 0.000121476 0.000371211 29 1 0.000168008 0.000147086 0.000938910 30 1 -0.000042092 -0.000046624 0.000802018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947403 RMS 0.001194121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006673573 RMS 0.000661714 Search for a saddle point. Step number 3 out of a maximum of 160 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 --- -0.00691 0.00419 0.01301 0.01586 0.01672 Eigenvalues --- 0.01844 0.01965 0.02007 0.02041 0.02078 Eigenvalues --- 0.02091 0.02098 0.02124 0.02129 0.02131 Eigenvalues --- 0.02137 0.02139 0.02147 0.02151 0.02160 Eigenvalues --- 0.02162 0.02166 0.02173 0.02661 0.03644 Eigenvalues --- 0.04463 0.05948 0.07164 0.10110 0.12018 Eigenvalues --- 0.15899 0.15937 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.21162 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22064 0.23456 0.23470 0.24242 Eigenvalues --- 0.24996 0.24997 0.25000 0.26134 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35245 0.35250 0.35261 0.35284 0.35345 Eigenvalues --- 0.35435 0.35911 0.37011 0.39231 0.41160 Eigenvalues --- 0.41339 0.41751 0.41817 0.44974 0.45016 Eigenvalues --- 0.45425 0.46329 0.46334 0.46364 0.46968 Eigenvalues --- 0.49028 0.52144 0.92922 0.95822 Eigenvectors required to have negative eigenvalues: R1 D44 D18 D17 D46 1 0.45275 0.35613 -0.30231 -0.29649 0.24629 D12 A10 D48 D43 D47 1 0.24550 0.22665 0.19545 0.17421 0.15897 RFO step: Lambda0=9.239126324D-04 Lambda=-2.88568863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09866241 RMS(Int)= 0.00271990 Iteration 2 RMS(Cart)= 0.00576518 RMS(Int)= 0.00013758 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00013752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21266 0.00112 0.00000 -0.12434 -0.12434 4.08831 R2 2.58572 -0.00196 0.00000 0.01138 0.01138 2.59710 R3 2.04562 0.00004 0.00000 0.00355 0.00355 2.04917 R4 2.04644 0.00002 0.00000 0.00335 0.00335 2.04979 R5 2.28350 -0.00146 0.00000 0.00639 0.00639 2.28989 R6 2.72466 0.00078 0.00000 -0.00139 -0.00139 2.72327 R7 2.31108 0.00010 0.00000 0.00124 0.00124 2.31232 R8 2.65591 0.00047 0.00000 0.00252 0.00252 2.65843 R9 2.64510 0.00039 0.00000 0.00283 0.00282 2.64793 R10 2.61752 0.00048 0.00000 0.00233 0.00234 2.61986 R11 2.04493 0.00014 0.00000 0.00269 0.00269 2.04761 R12 2.63219 0.00047 0.00000 0.00228 0.00228 2.63447 R13 2.04710 0.00015 0.00000 0.00278 0.00278 2.04988 R14 2.62580 0.00042 0.00000 0.00287 0.00287 2.62868 R15 2.04639 0.00015 0.00000 0.00283 0.00283 2.04922 R16 2.62442 0.00058 0.00000 0.00157 0.00157 2.62600 R17 2.04681 0.00014 0.00000 0.00286 0.00286 2.04967 R18 2.04310 0.00013 0.00000 0.00285 0.00285 2.04595 R19 2.76318 0.00043 0.00000 0.00009 0.00009 2.76326 R20 2.04640 0.00017 0.00000 0.00186 0.00186 2.04826 R21 2.65037 0.00054 0.00000 0.00256 0.00264 2.65301 R22 2.64854 0.00052 0.00000 0.00250 0.00259 2.65113 R23 2.62014 0.00043 0.00000 0.00241 0.00239 2.62253 R24 2.04647 0.00011 0.00000 0.00297 0.00297 2.04944 R25 2.63169 0.00056 0.00000 0.00196 0.00187 2.63356 R26 2.04771 0.00014 0.00000 0.00291 0.00291 2.05062 R27 2.62807 0.00038 0.00000 0.00293 0.00286 2.63092 R28 2.04694 0.00015 0.00000 0.00291 0.00291 2.04985 R29 2.62223 0.00055 0.00000 0.00168 0.00170 2.62393 R30 2.04743 0.00014 0.00000 0.00288 0.00288 2.05031 R31 2.04874 0.00011 0.00000 0.00294 0.00294 2.05169 A1 1.85180 -0.00092 0.00000 0.00430 0.00430 1.85610 A2 1.60522 -0.00007 0.00000 0.02052 0.02054 1.62576 A3 1.62245 -0.00029 0.00000 0.01985 0.01980 1.64226 A4 2.07709 0.00000 0.00000 -0.00615 -0.00643 2.07066 A5 2.10021 0.00056 0.00000 0.00290 0.00258 2.10279 A6 2.02573 -0.00002 0.00000 -0.01610 -0.01657 2.00917 A7 1.76067 -0.00117 0.00000 0.00404 0.00365 1.76432 A8 2.09590 -0.00049 0.00000 0.00775 0.00736 2.10326 A9 2.42652 0.00166 0.00000 -0.01244 -0.01278 2.41373 A10 2.50756 0.00667 0.00000 -0.05242 -0.05242 2.45515 A11 2.09612 -0.00015 0.00000 0.00117 0.00118 2.09730 A12 2.11057 0.00031 0.00000 -0.00288 -0.00288 2.10770 A13 2.07649 -0.00016 0.00000 0.00171 0.00170 2.07818 A14 2.09791 0.00011 0.00000 -0.00074 -0.00075 2.09716 A15 2.08126 0.00003 0.00000 -0.00241 -0.00241 2.07885 A16 2.10401 -0.00014 0.00000 0.00316 0.00316 2.10717 A17 2.10298 0.00001 0.00000 -0.00046 -0.00046 2.10251 A18 2.08427 0.00001 0.00000 -0.00055 -0.00055 2.08371 A19 2.09594 -0.00002 0.00000 0.00101 0.00100 2.09695 A20 2.08731 -0.00006 0.00000 0.00056 0.00056 2.08787 A21 2.09758 0.00001 0.00000 -0.00009 -0.00009 2.09750 A22 2.09829 0.00005 0.00000 -0.00048 -0.00048 2.09781 A23 2.10155 -0.00002 0.00000 0.00053 0.00052 2.10208 A24 2.09618 0.00001 0.00000 0.00065 0.00066 2.09683 A25 2.08545 0.00002 0.00000 -0.00119 -0.00119 2.08426 A26 2.10012 0.00012 0.00000 -0.00160 -0.00162 2.09850 A27 2.09131 -0.00001 0.00000 -0.00162 -0.00161 2.08969 A28 2.09175 -0.00011 0.00000 0.00324 0.00324 2.09499 A29 2.19762 0.00072 0.00000 -0.00519 -0.00529 2.19233 A30 2.06355 -0.00034 0.00000 0.00187 0.00176 2.06531 A31 2.01475 -0.00032 0.00000 0.00031 0.00020 2.01496 A32 2.14652 0.00022 0.00000 -0.00201 -0.00276 2.14376 A33 2.07758 -0.00011 0.00000 0.00088 0.00011 2.07770 A34 2.05905 -0.00011 0.00000 0.00068 0.00036 2.05941 A35 2.10957 0.00005 0.00000 -0.00037 -0.00020 2.10937 A36 2.09365 0.00006 0.00000 -0.00317 -0.00328 2.09037 A37 2.07987 -0.00011 0.00000 0.00339 0.00328 2.08315 A38 2.10142 -0.00000 0.00000 -0.00007 -0.00006 2.10136 A39 2.08820 0.00003 0.00000 -0.00132 -0.00133 2.08687 A40 2.09355 -0.00003 0.00000 0.00141 0.00140 2.09495 A41 2.08499 0.00002 0.00000 0.00015 0.00009 2.08508 A42 2.09842 -0.00001 0.00000 -0.00003 -0.00002 2.09840 A43 2.09977 -0.00001 0.00000 -0.00008 -0.00006 2.09970 A44 2.09631 -0.00004 0.00000 0.00025 0.00026 2.09657 A45 2.09634 -0.00001 0.00000 0.00102 0.00095 2.09729 A46 2.09053 0.00005 0.00000 -0.00119 -0.00126 2.08927 A47 2.11497 0.00008 0.00000 -0.00053 -0.00041 2.11456 A48 2.07788 -0.00005 0.00000 -0.00039 -0.00061 2.07726 A49 2.09033 -0.00004 0.00000 0.00102 0.00079 2.09112 D1 0.19949 -0.00034 0.00000 -0.01752 -0.01774 0.18175 D2 -2.93012 -0.00030 0.00000 0.02422 0.02444 -2.90568 D3 -1.91229 -0.00013 0.00000 -0.01923 -0.01939 -1.93167 D4 1.24129 -0.00008 0.00000 0.02251 0.02279 1.26408 D5 2.34224 -0.00008 0.00000 -0.00588 -0.00616 2.33608 D6 -0.78737 -0.00004 0.00000 0.03586 0.03601 -0.75135 D7 1.64982 -0.00049 0.00000 -0.02115 -0.02111 1.62870 D8 -1.62735 0.00007 0.00000 -0.04905 -0.04902 -1.67637 D9 -2.86018 -0.00114 0.00000 0.00394 0.00386 -2.85632 D10 0.14584 -0.00058 0.00000 -0.02397 -0.02405 0.12179 D11 -0.15425 0.00025 0.00000 -0.04986 -0.04981 -0.20405 D12 2.85177 0.00081 0.00000 -0.07777 -0.07772 2.77406 D13 -0.02036 -0.00024 0.00000 0.00112 0.00089 -0.01947 D14 3.10541 -0.00033 0.00000 -0.05367 -0.05345 3.05196 D15 2.97559 -0.00015 0.00000 0.05116 0.05130 3.02688 D16 -0.16491 -0.00016 0.00000 0.05261 0.05274 -0.11217 D17 -0.14805 -0.00005 0.00000 0.11341 0.11328 -0.03477 D18 2.99463 -0.00006 0.00000 0.11486 0.11473 3.10936 D19 3.13919 -0.00001 0.00000 0.01093 0.01093 -3.13306 D20 -0.00079 -0.00001 0.00000 0.00504 0.00505 0.00427 D21 -0.00347 0.00000 0.00000 0.00951 0.00951 0.00604 D22 3.13973 -0.00000 0.00000 0.00362 0.00363 -3.13982 D23 -3.14157 0.00001 0.00000 -0.01392 -0.01391 3.12770 D24 -0.00490 0.00000 0.00000 -0.01101 -0.01101 -0.01591 D25 0.00111 -0.00000 0.00000 -0.01249 -0.01248 -0.01138 D26 3.13778 -0.00001 0.00000 -0.00958 -0.00958 3.12819 D27 0.00384 -0.00000 0.00000 -0.00114 -0.00114 0.00271 D28 -3.13958 -0.00000 0.00000 -0.00465 -0.00465 3.13896 D29 -3.13938 0.00000 0.00000 0.00482 0.00484 -3.13455 D30 0.00038 0.00000 0.00000 0.00131 0.00132 0.00170 D31 -0.00180 -0.00000 0.00000 -0.00439 -0.00438 -0.00618 D32 3.13961 0.00000 0.00000 -0.00177 -0.00177 3.13784 D33 -3.14155 -0.00000 0.00000 -0.00085 -0.00084 3.14080 D34 -0.00014 0.00000 0.00000 0.00177 0.00177 0.00164 D35 -0.00059 0.00000 0.00000 0.00140 0.00139 0.00081 D36 -3.14015 0.00001 0.00000 0.00431 0.00431 -3.13585 D37 3.14119 -0.00000 0.00000 -0.00122 -0.00122 3.13997 D38 0.00162 0.00000 0.00000 0.00169 0.00169 0.00331 D39 0.00091 -0.00000 0.00000 0.00712 0.00712 0.00803 D40 -3.13576 0.00001 0.00000 0.00423 0.00422 -3.13154 D41 3.14049 -0.00000 0.00000 0.00423 0.00423 -3.13847 D42 0.00382 0.00000 0.00000 0.00133 0.00133 0.00515 D43 -0.20490 0.00030 0.00000 -0.06740 -0.06742 -0.27233 D44 2.92848 0.00028 0.00000 -0.13391 -0.13387 2.79462 D45 3.06893 -0.00024 0.00000 -0.04031 -0.04035 3.02859 D46 -0.08086 -0.00027 0.00000 -0.10681 -0.10679 -0.18765 D47 3.12615 -0.00004 0.00000 -0.05825 -0.05820 3.06794 D48 -0.02949 -0.00002 0.00000 -0.07039 -0.07034 -0.09982 D49 -0.00733 -0.00002 0.00000 0.00758 0.00758 0.00026 D50 3.12023 0.00001 0.00000 -0.00456 -0.00455 3.11568 D51 -3.12257 0.00004 0.00000 0.04976 0.04982 -3.07275 D52 0.02296 0.00001 0.00000 0.02242 0.02249 0.04544 D53 0.01123 0.00002 0.00000 -0.01341 -0.01342 -0.00219 D54 -3.12643 -0.00001 0.00000 -0.04075 -0.04075 3.11600 D55 -0.00081 0.00001 0.00000 -0.00016 -0.00015 -0.00096 D56 3.13652 0.00001 0.00000 0.00494 0.00493 3.14145 D57 -3.12847 -0.00001 0.00000 0.01194 0.01198 -3.11649 D58 0.00886 -0.00002 0.00000 0.01704 0.01707 0.02592 D59 0.00529 -0.00000 0.00000 -0.00175 -0.00175 0.00354 D60 3.14095 -0.00000 0.00000 0.00684 0.00684 -3.13540 D61 -3.13202 -0.00000 0.00000 -0.00686 -0.00685 -3.13888 D62 0.00363 0.00000 0.00000 0.00173 0.00174 0.00537 D63 -0.00144 0.00001 0.00000 -0.00399 -0.00400 -0.00544 D64 3.13486 0.00001 0.00000 0.01328 0.01330 -3.13503 D65 -3.13709 0.00000 0.00000 -0.01259 -0.01260 3.13349 D66 -0.00080 0.00001 0.00000 0.00469 0.00470 0.00390 D67 -0.00698 -0.00002 0.00000 0.01179 0.01180 0.00482 D68 3.13065 0.00001 0.00000 0.03932 0.03935 -3.11318 D69 3.13990 -0.00002 0.00000 -0.00543 -0.00542 3.13447 D70 -0.00566 0.00001 0.00000 0.02210 0.02212 0.01646 Item Value Threshold Converged? Maximum Force 0.006674 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.481615 0.001800 NO RMS Displacement 0.100765 0.001200 NO Predicted change in Energy= 3.715206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081271 0.070233 0.065153 2 6 0 0.028910 0.039060 2.227736 3 7 0 1.211850 0.012963 2.489141 4 8 0 2.303005 -0.014401 1.936063 5 6 0 -1.229239 -0.014968 2.928369 6 6 0 -1.253872 -0.174097 4.325904 7 6 0 -2.464506 -0.236217 4.998606 8 6 0 -3.667139 -0.145204 4.299385 9 6 0 -3.648818 0.016408 2.917889 10 6 0 -2.441621 0.086423 2.233191 11 1 0 -2.434936 0.221637 1.159018 12 1 0 -4.579480 0.093505 2.366197 13 1 0 -4.611451 -0.197840 4.829877 14 1 0 -2.468943 -0.361587 6.076075 15 1 0 -0.316680 -0.250897 4.864287 16 6 0 1.382601 -0.187303 -0.294003 17 6 0 1.935115 -1.504860 -0.605392 18 6 0 1.283150 -2.702161 -0.270165 19 6 0 1.801398 -3.928602 -0.661585 20 6 0 2.982602 -3.992295 -1.398389 21 6 0 3.643267 -2.814354 -1.736426 22 6 0 3.123363 -1.587258 -1.346643 23 1 0 3.628474 -0.670677 -1.635608 24 1 0 4.560428 -2.850394 -2.314957 25 1 0 3.382165 -4.952111 -1.707824 26 1 0 1.280269 -4.841125 -0.390923 27 1 0 0.375541 -2.673320 0.322789 28 1 0 2.033233 0.652887 -0.507487 29 1 0 -0.280400 1.091106 0.011515 30 1 0 -0.680648 -0.694374 -0.041794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163442 0.000000 3 N 2.675296 1.211759 0.000000 4 O 2.905782 2.293346 1.223627 0.000000 5 C 3.150033 1.441092 2.480447 3.668980 0.000000 6 C 4.471723 2.468456 3.080337 4.288148 1.406781 7 C 5.560023 3.737729 4.458150 5.670761 2.420891 8 C 5.659126 4.241044 5.206393 6.422228 2.800000 9 C 4.696229 3.741992 4.879542 6.032340 2.419805 10 C 3.326506 2.470992 3.663163 4.754990 1.401222 11 H 2.747865 2.691846 3.887393 4.807036 2.154133 12 H 5.197879 4.610791 5.793195 6.896757 3.398811 13 H 6.692989 5.325431 6.279675 7.497833 3.884396 14 H 6.543795 4.605378 5.153118 6.327063 3.400745 15 H 4.826301 2.674866 2.836784 3.936137 2.153185 16 C 1.374328 2.871043 2.795559 2.418725 4.151516 17 C 2.523347 3.747522 3.521794 2.969142 4.971960 18 C 3.040250 3.914962 3.871789 3.623755 4.874806 19 C 4.413350 5.218451 5.080411 4.724442 6.114660 20 C 5.202288 6.174537 5.855812 5.234889 7.230461 21 C 4.924870 6.076194 5.635684 4.808661 7.303301 22 C 3.740958 4.999674 4.574694 3.731357 6.300236 23 H 4.003021 5.327852 4.829181 3.865799 6.697553 24 H 5.853019 7.037021 6.518523 5.586590 8.309775 25 H 6.266042 7.186428 6.853958 6.230849 8.193578 26 H 5.076124 5.677983 5.644610 5.455100 6.372372 27 H 2.771291 3.332565 3.550860 3.658909 4.053543 28 H 2.116024 3.446090 3.172373 2.547349 4.784857 29 H 1.084373 2.472673 3.086719 3.405879 3.260634 30 H 1.084704 2.488406 3.238442 3.643688 3.095870 6 7 8 9 10 6 C 0.000000 7 C 1.386370 0.000000 8 C 2.413585 1.394101 0.000000 9 C 2.784702 2.407445 1.391037 0.000000 10 C 2.420345 2.784266 2.413441 1.389617 0.000000 11 H 3.403041 3.866903 3.393347 2.146918 1.082671 12 H 3.869332 3.392846 2.150945 1.084639 2.142004 13 H 3.395274 2.153906 1.084398 2.151340 3.395842 14 H 2.138843 1.084748 2.153863 3.392510 3.869008 15 H 1.083551 2.152072 3.399391 3.868211 3.398798 16 C 5.319277 6.543266 6.826481 5.972681 4.591983 17 C 6.021482 7.236775 7.569065 6.775549 5.453948 18 C 5.826787 6.919953 7.205843 6.471369 5.283646 19 C 6.950254 7.991834 8.296397 7.621062 6.519461 20 C 8.080463 9.203296 9.564715 8.869931 7.697175 21 C 8.228292 9.450521 9.848726 9.102218 7.822931 22 C 7.303082 8.562230 8.948076 8.162133 6.825355 23 H 7.721627 9.018090 9.419459 8.611933 7.237877 24 H 9.223323 10.472432 10.897725 10.148544 8.850946 25 H 8.984884 10.069728 10.434826 9.773338 8.650718 26 H 7.102921 8.017203 8.278134 7.670708 6.709633 27 H 4.992598 5.989041 6.208699 5.492235 4.382034 28 H 5.903442 7.164999 7.499146 6.665133 5.277927 29 H 4.600255 5.603854 5.602168 4.576923 3.258238 30 H 4.435770 5.366347 5.297786 4.251466 2.980977 11 12 13 14 15 11 H 0.000000 12 H 2.464299 0.000000 13 H 4.288169 2.481053 0.000000 14 H 4.951643 4.292397 2.483981 0.000000 15 H 4.294103 4.952831 4.295236 2.472432 0.000000 16 C 4.105129 6.534671 7.885614 7.445983 5.431349 17 C 5.019091 7.336556 8.608599 8.083613 6.046519 18 C 4.941186 7.009749 8.187086 7.735067 5.910224 19 C 6.203676 8.127756 9.230351 8.738162 6.967570 20 C 7.324429 9.383547 10.528952 9.938260 8.006524 21 C 7.385485 9.638503 10.867514 10.218139 8.113070 22 C 6.359648 8.714582 9.995361 9.374055 7.224639 23 H 6.735807 9.163456 10.484390 9.835857 7.615056 24 H 8.392913 10.682587 11.925102 11.225669 9.060084 25 H 8.296090 10.268578 11.368489 10.765569 8.886817 26 H 6.468124 8.141803 9.139432 8.714638 7.158049 27 H 4.120538 6.031839 7.163235 6.821694 5.193506 28 H 4.788292 7.231800 8.565221 8.040027 5.932526 29 H 2.591286 5.002182 6.605755 6.609004 5.035046 30 H 2.314854 4.649738 6.279405 6.382560 4.939511 16 17 18 19 20 16 C 0.000000 17 C 1.462255 0.000000 18 C 2.516937 1.403911 0.000000 19 C 3.782568 2.428078 1.387785 0.000000 20 C 4.272895 2.813078 2.413601 1.393621 0.000000 21 C 3.754011 2.431419 2.780767 2.406099 1.392225 22 C 2.469449 1.402917 2.405868 2.774669 2.409708 23 H 2.660357 2.150505 3.389971 3.860181 3.392133 24 H 4.612472 3.409596 3.865708 3.392406 2.152573 25 H 5.357289 3.897801 3.396322 2.154301 1.084734 26 H 4.655956 3.406683 2.142372 1.085142 2.152542 27 H 2.752250 2.158492 1.084518 2.139577 3.391004 28 H 1.083890 2.162195 3.446056 4.589939 4.824181 29 H 2.119727 3.468158 4.112531 5.475803 6.202900 30 H 2.139563 2.795845 2.817777 4.123703 5.112341 21 22 23 24 25 21 C 0.000000 22 C 1.388524 0.000000 23 H 2.146097 1.085706 0.000000 24 H 1.084979 2.144365 2.466013 0.000000 25 H 2.153833 3.394064 4.289121 2.484779 0.000000 26 H 3.391451 3.859799 4.945295 4.292360 2.482844 27 H 3.865008 3.393679 4.292722 4.949983 4.284398 28 H 4.015504 2.628843 2.359931 4.682590 5.888670 29 H 5.805436 4.539144 4.593059 6.661945 7.272619 30 H 5.105129 4.119512 4.594490 6.106110 6.116407 26 27 28 29 30 26 H 0.000000 27 H 2.455055 0.000000 28 H 5.546595 3.808012 0.000000 29 H 6.147277 3.833804 2.411285 0.000000 30 H 4.600286 2.272594 3.065474 1.830568 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.265813 0.422872 1.562529 2 6 0 1.142636 0.854970 -0.021783 3 7 0 0.483832 1.589299 -0.725415 4 8 0 -0.632795 2.085206 -0.792368 5 6 0 2.441490 0.230861 -0.036329 6 6 0 3.298399 0.407552 -1.137929 7 6 0 4.543839 -0.201189 -1.156231 8 6 0 4.958212 -0.995290 -0.087954 9 6 0 4.116758 -1.170152 1.005829 10 6 0 2.868687 -0.560003 1.038594 11 1 0 2.222867 -0.692991 1.897318 12 1 0 4.432898 -1.781879 1.843855 13 1 0 5.931955 -1.472064 -0.108699 14 1 0 5.193536 -0.058489 -2.013091 15 1 0 2.969339 1.020353 -1.968759 16 6 0 -1.481330 0.907279 1.142240 17 6 0 -2.506908 0.138653 0.438255 18 6 0 -2.246408 -1.099306 -0.170485 19 6 0 -3.268728 -1.835335 -0.752781 20 6 0 -4.577302 -1.356069 -0.741865 21 6 0 -4.852146 -0.128665 -0.145013 22 6 0 -3.829506 0.606531 0.439532 23 1 0 -4.053755 1.550484 0.926790 24 1 0 -5.867787 0.252438 -0.124677 25 1 0 -5.375203 -1.936328 -1.192755 26 1 0 -3.043748 -2.789681 -1.217690 27 1 0 -1.230573 -1.477135 -0.209268 28 1 0 -1.783626 1.894482 1.472185 29 1 0 0.294370 0.991064 2.296845 30 1 0 -0.066016 -0.643246 1.555136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1552929 0.2079047 0.1993138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1044.7134842054 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 9.06D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999802 0.019789 0.001214 -0.001575 Ang= 2.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473326709 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004035636 0.001561468 0.002780653 2 6 -0.002465831 -0.001331785 -0.004375349 3 7 -0.000302708 0.000233414 0.001558625 4 8 0.005122961 0.000459471 -0.001575494 5 6 -0.001429401 0.000959611 0.000215214 6 6 -0.000221923 -0.000370566 -0.000482771 7 6 0.000471494 -0.000239596 0.000123648 8 6 -0.000428036 0.000164828 -0.000114684 9 6 -0.000582734 0.000404821 -0.000031146 10 6 0.000590577 -0.000104090 0.000761667 11 1 -0.000494273 -0.000221175 0.001049258 12 1 0.000645252 -0.000108858 0.000592005 13 1 0.000773483 0.000010645 -0.000416570 14 1 -0.000145417 0.000181094 -0.000832777 15 1 -0.000914627 0.000091484 -0.000122074 16 6 0.002681647 -0.000444187 0.003076591 17 6 -0.002562477 -0.000710963 -0.005511084 18 6 0.000865902 0.000352477 0.001698946 19 6 -0.000450540 -0.000018356 0.000533888 20 6 0.000342392 0.000040258 -0.000302570 21 6 0.000093167 -0.000361733 -0.000542501 22 6 -0.000076058 0.000590236 0.000501125 23 1 0.000209887 -0.000868090 0.001003296 24 1 -0.000686927 -0.000150157 0.000609305 25 1 -0.000204431 0.000815592 0.000446773 26 1 0.000715597 0.000665996 -0.000098227 27 1 0.000374391 -0.000189032 -0.000983394 28 1 -0.000460421 -0.000371998 0.000536473 29 1 0.000687566 -0.000633375 -0.000494373 30 1 0.001887124 -0.000407431 0.000395547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511084 RMS 0.001358240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005270221 RMS 0.000890534 Search for a saddle point. Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01049 0.00444 0.01294 0.01587 0.01688 Eigenvalues --- 0.01844 0.01977 0.02008 0.02041 0.02078 Eigenvalues --- 0.02092 0.02098 0.02128 0.02130 0.02131 Eigenvalues --- 0.02137 0.02145 0.02149 0.02152 0.02160 Eigenvalues --- 0.02162 0.02167 0.02173 0.02661 0.03997 Eigenvalues --- 0.04739 0.06041 0.07166 0.10122 0.12022 Eigenvalues --- 0.15894 0.15934 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.21200 0.21999 0.22000 0.22000 Eigenvalues --- 0.22003 0.22064 0.23453 0.23479 0.24213 Eigenvalues --- 0.24947 0.24971 0.25017 0.26130 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35245 0.35250 0.35261 0.35284 0.35345 Eigenvalues --- 0.35435 0.35910 0.37002 0.39255 0.41161 Eigenvalues --- 0.41337 0.41751 0.41817 0.44974 0.45015 Eigenvalues --- 0.45425 0.46324 0.46335 0.46364 0.46968 Eigenvalues --- 0.49048 0.52058 0.93115 0.96050 Eigenvectors required to have negative eigenvalues: R1 D44 D17 D18 D43 1 0.59882 0.31562 -0.29114 -0.28867 0.23610 D12 A10 D46 D15 D16 1 0.21465 0.20543 0.18902 -0.16804 -0.16557 RFO step: Lambda0=3.404827981D-05 Lambda=-7.43024923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03374495 RMS(Int)= 0.00037619 Iteration 2 RMS(Cart)= 0.00092617 RMS(Int)= 0.00006673 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08831 -0.00367 0.00000 -0.01508 -0.01508 4.07324 R2 2.59710 0.00067 0.00000 -0.00281 -0.00281 2.59429 R3 2.04917 -0.00080 0.00000 -0.00258 -0.00258 2.04659 R4 2.04979 -0.00108 0.00000 -0.00308 -0.00308 2.04671 R5 2.28989 0.00469 0.00000 0.00136 0.00136 2.29125 R6 2.72327 0.00185 0.00000 0.00395 0.00395 2.72722 R7 2.31232 0.00527 0.00000 0.00364 0.00364 2.31596 R8 2.65843 -0.00062 0.00000 -0.00160 -0.00159 2.65684 R9 2.64793 -0.00058 0.00000 -0.00160 -0.00160 2.64633 R10 2.61986 -0.00076 0.00000 -0.00169 -0.00169 2.61817 R11 2.04761 -0.00086 0.00000 -0.00241 -0.00241 2.04520 R12 2.63447 -0.00076 0.00000 -0.00171 -0.00171 2.63276 R13 2.04988 -0.00085 0.00000 -0.00242 -0.00242 2.04746 R14 2.62868 -0.00118 0.00000 -0.00250 -0.00250 2.62618 R15 2.04922 -0.00088 0.00000 -0.00249 -0.00249 2.04672 R16 2.62600 -0.00024 0.00000 -0.00064 -0.00064 2.62535 R17 2.04967 -0.00086 0.00000 -0.00247 -0.00247 2.04720 R18 2.04595 -0.00107 0.00000 -0.00288 -0.00288 2.04307 R19 2.76326 -0.00011 0.00000 -0.00011 -0.00011 2.76315 R20 2.04826 -0.00067 0.00000 -0.00181 -0.00181 2.04644 R21 2.65301 -0.00085 0.00000 -0.00204 -0.00200 2.65101 R22 2.65113 -0.00071 0.00000 -0.00182 -0.00176 2.64937 R23 2.62253 -0.00080 0.00000 -0.00176 -0.00177 2.62077 R24 2.04944 -0.00086 0.00000 -0.00250 -0.00250 2.04694 R25 2.63356 -0.00047 0.00000 -0.00101 -0.00106 2.63250 R26 2.05062 -0.00093 0.00000 -0.00262 -0.00262 2.04800 R27 2.63092 -0.00103 0.00000 -0.00217 -0.00222 2.62871 R28 2.04985 -0.00092 0.00000 -0.00261 -0.00261 2.04724 R29 2.62393 -0.00033 0.00000 -0.00085 -0.00084 2.62309 R30 2.05031 -0.00090 0.00000 -0.00256 -0.00256 2.04775 R31 2.05169 -0.00090 0.00000 -0.00260 -0.00260 2.04909 A1 1.85610 -0.00247 0.00000 -0.01020 -0.01023 1.84587 A2 1.62576 0.00088 0.00000 -0.00349 -0.00348 1.62228 A3 1.64226 0.00130 0.00000 -0.00219 -0.00224 1.64002 A4 2.07066 0.00023 0.00000 0.00271 0.00266 2.07332 A5 2.10279 -0.00065 0.00000 -0.00498 -0.00504 2.09775 A6 2.00917 0.00068 0.00000 0.01046 0.01043 2.01960 A7 1.76432 -0.00076 0.00000 -0.00355 -0.00360 1.76072 A8 2.10326 0.00102 0.00000 0.00075 0.00070 2.10396 A9 2.41373 -0.00023 0.00000 0.00382 0.00377 2.41751 A10 2.45515 0.00210 0.00000 0.02355 0.02355 2.47870 A11 2.09730 -0.00047 0.00000 -0.00169 -0.00169 2.09561 A12 2.10770 0.00140 0.00000 0.00489 0.00489 2.11258 A13 2.07818 -0.00093 0.00000 -0.00319 -0.00320 2.07499 A14 2.09716 0.00047 0.00000 0.00165 0.00165 2.09881 A15 2.07885 0.00012 0.00000 0.00153 0.00152 2.08037 A16 2.10717 -0.00059 0.00000 -0.00317 -0.00317 2.10400 A17 2.10251 0.00019 0.00000 0.00061 0.00061 2.10313 A18 2.08371 0.00006 0.00000 0.00059 0.00059 2.08430 A19 2.09695 -0.00025 0.00000 -0.00119 -0.00119 2.09576 A20 2.08787 -0.00024 0.00000 -0.00102 -0.00102 2.08685 A21 2.09750 0.00010 0.00000 0.00036 0.00036 2.09786 A22 2.09781 0.00014 0.00000 0.00066 0.00066 2.09848 A23 2.10208 -0.00006 0.00000 -0.00037 -0.00037 2.10171 A24 2.09683 -0.00016 0.00000 -0.00088 -0.00088 2.09595 A25 2.08426 0.00022 0.00000 0.00126 0.00126 2.08552 A26 2.09850 0.00058 0.00000 0.00237 0.00236 2.10086 A27 2.08969 0.00021 0.00000 0.00167 0.00167 2.09136 A28 2.09499 -0.00079 0.00000 -0.00404 -0.00404 2.09095 A29 2.19233 -0.00033 0.00000 0.00061 0.00061 2.19293 A30 2.06531 0.00000 0.00000 -0.00118 -0.00118 2.06413 A31 2.01496 0.00030 0.00000 0.00060 0.00060 2.01555 A32 2.14376 -0.00025 0.00000 0.00121 0.00071 2.14446 A33 2.07770 0.00024 0.00000 0.00162 0.00112 2.07881 A34 2.05941 0.00009 0.00000 0.00058 0.00033 2.05975 A35 2.10937 -0.00004 0.00000 -0.00033 -0.00022 2.10915 A36 2.09037 0.00023 0.00000 0.00203 0.00198 2.09235 A37 2.08315 -0.00019 0.00000 -0.00164 -0.00169 2.08146 A38 2.10136 0.00001 0.00000 -0.00001 -0.00001 2.10136 A39 2.08687 0.00019 0.00000 0.00124 0.00123 2.08810 A40 2.09495 -0.00020 0.00000 -0.00122 -0.00123 2.09372 A41 2.08508 0.00007 0.00000 0.00030 0.00025 2.08533 A42 2.09840 -0.00001 0.00000 -0.00005 -0.00005 2.09835 A43 2.09970 -0.00006 0.00000 -0.00023 -0.00023 2.09948 A44 2.09657 -0.00009 0.00000 -0.00035 -0.00035 2.09621 A45 2.09729 -0.00013 0.00000 -0.00082 -0.00087 2.09642 A46 2.08927 0.00022 0.00000 0.00133 0.00128 2.09055 A47 2.11456 -0.00005 0.00000 -0.00017 -0.00008 2.11448 A48 2.07726 0.00017 0.00000 0.00108 0.00096 2.07823 A49 2.09112 -0.00011 0.00000 -0.00054 -0.00065 2.09047 D1 0.18175 0.00043 0.00000 0.00490 0.00488 0.18663 D2 -2.90568 0.00008 0.00000 -0.00989 -0.00987 -2.91555 D3 -1.93167 0.00045 0.00000 0.00577 0.00573 -1.92594 D4 1.26408 0.00010 0.00000 -0.00902 -0.00902 1.25507 D5 2.33608 -0.00044 0.00000 -0.00419 -0.00420 2.33188 D6 -0.75135 -0.00080 0.00000 -0.01898 -0.01895 -0.77030 D7 1.62870 0.00064 0.00000 0.01715 0.01717 1.64588 D8 -1.67637 0.00050 0.00000 0.01737 0.01739 -1.65898 D9 -2.85632 0.00025 0.00000 0.00766 0.00765 -2.84867 D10 0.12179 0.00012 0.00000 0.00788 0.00786 0.12966 D11 -0.20405 0.00102 0.00000 0.02919 0.02918 -0.17487 D12 2.77406 0.00088 0.00000 0.02941 0.02940 2.80346 D13 -0.01947 0.00017 0.00000 0.00116 0.00115 -0.01831 D14 3.05196 0.00069 0.00000 0.02007 0.02007 3.07203 D15 3.02688 0.00002 0.00000 0.00037 0.00039 3.02728 D16 -0.11217 -0.00008 0.00000 -0.00335 -0.00333 -0.11550 D17 -0.03477 -0.00052 0.00000 -0.02109 -0.02110 -0.05587 D18 3.10936 -0.00061 0.00000 -0.02480 -0.02483 3.08453 D19 -3.13306 -0.00017 0.00000 -0.00659 -0.00658 -3.13964 D20 0.00427 -0.00008 0.00000 -0.00325 -0.00324 0.00103 D21 0.00604 -0.00008 0.00000 -0.00292 -0.00293 0.00311 D22 -3.13982 0.00002 0.00000 0.00042 0.00042 -3.13940 D23 3.12770 0.00026 0.00000 0.00970 0.00971 3.13741 D24 -0.01591 0.00015 0.00000 0.00572 0.00572 -0.01019 D25 -0.01138 0.00017 0.00000 0.00602 0.00603 -0.00535 D26 3.12819 0.00005 0.00000 0.00204 0.00203 3.13023 D27 0.00271 -0.00005 0.00000 -0.00151 -0.00151 0.00120 D28 3.13896 0.00007 0.00000 0.00242 0.00243 3.14138 D29 -3.13455 -0.00015 0.00000 -0.00492 -0.00491 -3.13946 D30 0.00170 -0.00003 0.00000 -0.00098 -0.00098 0.00072 D31 -0.00618 0.00008 0.00000 0.00286 0.00286 -0.00332 D32 3.13784 0.00005 0.00000 0.00160 0.00160 3.13944 D33 3.14080 -0.00004 0.00000 -0.00111 -0.00110 3.13970 D34 0.00164 -0.00007 0.00000 -0.00237 -0.00237 -0.00073 D35 0.00081 0.00001 0.00000 0.00027 0.00026 0.00107 D36 -3.13585 -0.00005 0.00000 -0.00197 -0.00198 -3.13782 D37 3.13997 0.00005 0.00000 0.00153 0.00153 3.14150 D38 0.00331 -0.00002 0.00000 -0.00071 -0.00071 0.00260 D39 0.00803 -0.00013 0.00000 -0.00472 -0.00473 0.00330 D40 -3.13154 -0.00002 0.00000 -0.00074 -0.00074 -3.13228 D41 -3.13847 -0.00007 0.00000 -0.00251 -0.00251 -3.14098 D42 0.00515 0.00005 0.00000 0.00148 0.00147 0.00663 D43 -0.27233 -0.00041 0.00000 -0.01564 -0.01565 -0.28798 D44 2.79462 0.00099 0.00000 0.03929 0.03930 2.83392 D45 3.02859 -0.00026 0.00000 -0.01571 -0.01572 3.01287 D46 -0.18765 0.00115 0.00000 0.03923 0.03924 -0.14841 D47 3.06794 0.00111 0.00000 0.04225 0.04224 3.11019 D48 -0.09982 0.00116 0.00000 0.04520 0.04520 -0.05463 D49 0.00026 -0.00028 0.00000 -0.01218 -0.01218 -0.01192 D50 3.11568 -0.00024 0.00000 -0.00923 -0.00922 3.10645 D51 -3.07275 -0.00092 0.00000 -0.03606 -0.03606 -3.10881 D52 0.04544 -0.00039 0.00000 -0.01739 -0.01739 0.02806 D53 -0.00219 0.00040 0.00000 0.01624 0.01624 0.01405 D54 3.11600 0.00094 0.00000 0.03490 0.03491 -3.13227 D55 -0.00096 0.00004 0.00000 0.00223 0.00223 0.00127 D56 3.14145 -0.00010 0.00000 -0.00287 -0.00288 3.13858 D57 -3.11649 -0.00001 0.00000 -0.00076 -0.00076 -3.11725 D58 0.02592 -0.00015 0.00000 -0.00586 -0.00586 0.02006 D59 0.00354 0.00010 0.00000 0.00407 0.00407 0.00761 D60 -3.13540 -0.00018 0.00000 -0.00644 -0.00644 3.14135 D61 -3.13888 0.00025 0.00000 0.00920 0.00919 -3.12968 D62 0.00537 -0.00004 0.00000 -0.00131 -0.00131 0.00406 D63 -0.00544 0.00001 0.00000 -0.00007 -0.00007 -0.00551 D64 -3.13503 -0.00041 0.00000 -0.01476 -0.01475 3.13340 D65 3.13349 0.00030 0.00000 0.01045 0.01044 -3.13925 D66 0.00390 -0.00012 0.00000 -0.00424 -0.00424 -0.00033 D67 0.00482 -0.00027 0.00000 -0.01032 -0.01032 -0.00549 D68 -3.11318 -0.00081 0.00000 -0.02915 -0.02914 3.14086 D69 3.13447 0.00015 0.00000 0.00429 0.00430 3.13877 D70 0.01646 -0.00040 0.00000 -0.01454 -0.01453 0.00194 Item Value Threshold Converged? Maximum Force 0.005270 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.138992 0.001800 NO RMS Displacement 0.033608 0.001200 NO Predicted change in Energy=-3.601228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057946 0.060996 0.051274 2 6 0 0.021709 0.019768 2.206039 3 7 0 1.208261 -0.000984 2.454570 4 8 0 2.308194 -0.019120 1.914388 5 6 0 -1.232901 -0.026141 2.917817 6 6 0 -1.245119 -0.191420 4.313952 7 6 0 -2.447436 -0.238335 5.000810 8 6 0 -3.656622 -0.124049 4.318307 9 6 0 -3.652267 0.042093 2.938565 10 6 0 -2.452482 0.093186 2.239997 11 1 0 -2.460470 0.231417 1.167753 12 1 0 -4.587484 0.135359 2.399795 13 1 0 -4.593728 -0.163381 4.859918 14 1 0 -2.441137 -0.366351 6.076670 15 1 0 -0.305380 -0.282091 4.843089 16 6 0 1.358909 -0.194813 -0.304748 17 6 0 1.908700 -1.508098 -0.637963 18 6 0 1.260588 -2.709321 -0.313908 19 6 0 1.802192 -3.931532 -0.682986 20 6 0 3.005031 -3.986836 -1.383509 21 6 0 3.665883 -2.805327 -1.703412 22 6 0 3.124755 -1.582312 -1.331693 23 1 0 3.644747 -0.664642 -1.583215 24 1 0 4.606001 -2.836690 -2.241406 25 1 0 3.425710 -4.943115 -1.670233 26 1 0 1.286379 -4.847671 -0.420030 27 1 0 0.336082 -2.688606 0.250154 28 1 0 2.012684 0.646630 -0.497863 29 1 0 -0.303498 1.081033 0.008961 30 1 0 -0.696340 -0.709471 -0.051091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.155464 0.000000 3 N 2.665127 1.212479 0.000000 4 O 2.922538 2.305339 1.225553 0.000000 5 C 3.144988 1.443184 2.484854 3.680526 0.000000 6 C 4.464540 2.468350 3.084257 4.291111 1.405937 7 C 5.555579 3.738187 4.461367 5.673630 2.420534 8 C 5.660373 4.244110 5.211117 6.431863 2.800961 9 C 4.701329 3.746357 4.884756 6.048122 2.420417 10 C 3.330736 2.475513 3.668235 4.773120 1.400377 11 H 2.760070 2.698897 3.894803 4.833258 2.153134 12 H 5.205872 4.614712 5.797607 6.914468 3.398184 13 H 6.694138 5.327183 6.282925 7.505564 3.884038 14 H 6.537082 4.603964 5.154727 6.324659 3.399107 15 H 4.817801 2.674348 2.841681 3.934109 2.152320 16 C 1.372841 2.852753 2.770217 2.420036 4.138943 17 C 2.522378 3.739446 3.510807 2.981802 4.970857 18 C 3.042098 3.915723 3.873281 3.646912 4.884771 19 C 4.418349 5.208585 5.064210 4.723278 6.117977 20 C 5.208536 6.151256 5.817753 5.206196 7.221397 21 C 4.930713 6.045244 5.585075 4.763900 7.285445 22 C 3.744112 4.971026 4.528723 3.694236 6.282449 23 H 4.007898 5.287085 4.762417 3.799513 6.667715 24 H 5.859843 6.996775 6.452756 5.521706 8.283087 25 H 6.272682 7.158416 6.808505 6.192260 8.181045 26 H 5.081947 5.673411 5.635584 5.459718 6.382409 27 H 2.770780 3.355534 3.583777 3.712823 4.082506 28 H 2.113177 3.415849 3.127837 2.519822 4.759549 29 H 1.083009 2.461543 3.072000 3.414956 3.248241 30 H 1.083073 2.478310 3.226112 3.656080 3.093421 6 7 8 9 10 6 C 0.000000 7 C 1.385475 0.000000 8 C 2.412447 1.393198 0.000000 9 C 2.782189 2.404810 1.389715 0.000000 10 C 2.416612 2.780651 2.411745 1.389277 0.000000 11 H 3.399182 3.861757 3.388676 2.142896 1.081147 12 H 3.865512 3.388913 2.148135 1.083330 2.141389 13 H 3.392941 2.152217 1.083079 2.149457 3.393339 14 H 2.137343 1.083467 2.151268 3.388415 3.864112 15 H 1.082275 2.148301 3.395761 3.864448 3.395139 16 C 5.302204 6.529863 6.821524 5.973867 4.591881 17 C 6.016783 7.237678 7.579775 6.791097 5.465041 18 C 5.833994 6.935521 7.233256 6.502692 5.306918 19 C 6.945785 8.000286 8.325172 7.658750 6.545566 20 C 8.057917 9.194574 9.581724 8.901248 7.717566 21 C 8.195067 9.429142 9.852381 9.122010 7.834938 22 C 7.273492 8.541439 8.946289 8.173238 6.831533 23 H 7.675371 8.980302 9.403733 8.613500 7.236537 24 H 9.176371 10.438013 10.893079 10.164570 8.859420 25 H 8.955765 10.056422 10.452054 9.807705 8.672219 26 H 7.106317 8.035724 8.318515 7.718820 6.742915 27 H 5.024997 6.026652 6.250480 5.530932 4.412929 28 H 5.871045 7.135211 7.478667 6.653283 5.266867 29 H 4.586800 5.590686 5.591612 4.569051 3.251384 30 H 4.429801 5.367496 5.310144 4.270878 2.996228 11 12 13 14 15 11 H 0.000000 12 H 2.459948 0.000000 13 H 4.282376 2.478203 0.000000 14 H 4.945217 4.286948 2.480993 0.000000 15 H 4.291410 4.947764 4.290024 2.467850 0.000000 16 C 4.115529 6.540883 7.880905 7.429150 5.410888 17 C 5.037475 7.357263 8.620704 8.081520 6.037149 18 C 4.968856 7.046725 8.217257 7.748017 5.910865 19 C 6.239043 8.177475 9.264477 8.741242 6.949661 20 C 7.360319 9.431446 10.551793 9.920833 7.965832 21 C 7.416036 9.674813 10.875585 10.186951 8.061906 22 C 6.382129 8.738022 9.996219 9.345670 7.182223 23 H 6.756065 9.180087 10.470803 9.787789 7.552962 24 H 8.424408 10.718861 11.925200 11.178332 8.990979 25 H 8.335290 10.323144 11.392986 10.741563 8.835697 26 H 6.508230 8.202699 9.186734 8.728328 7.146932 27 H 4.145989 6.069369 7.206228 6.859599 5.224734 28 H 4.791219 7.226343 8.544391 8.005444 5.895906 29 H 2.591751 4.996291 6.594424 6.594051 5.022639 30 H 2.341582 4.675637 6.293319 6.380557 4.928337 16 17 18 19 20 16 C 0.000000 17 C 1.462196 0.000000 18 C 2.516446 1.402854 0.000000 19 C 3.781881 2.426191 1.386849 0.000000 20 C 4.272339 2.811036 2.412296 1.393059 0.000000 21 C 3.754088 2.430160 2.779457 2.404776 1.391052 22 C 2.469409 1.401984 2.404403 2.772873 2.408060 23 H 2.660879 2.149135 3.387635 3.857200 3.389114 24 H 4.612349 3.407583 3.863063 3.389498 2.149866 25 H 5.355613 3.894387 3.393701 2.152619 1.083352 26 H 4.654851 3.404046 2.141136 1.083753 2.150138 27 H 2.751925 2.157655 1.083193 2.136607 3.387852 28 H 1.082932 2.161780 3.444110 4.586735 4.820594 29 H 2.118913 3.466399 4.113076 5.480741 6.210365 30 H 2.133837 2.787195 2.810345 4.125969 5.120215 21 22 23 24 25 21 C 0.000000 22 C 1.388078 0.000000 23 H 2.144161 1.084331 0.000000 24 H 1.083625 2.143626 2.464755 0.000000 25 H 2.151493 3.391192 4.284960 2.481199 0.000000 26 H 3.388255 3.856595 4.940914 4.287347 2.479688 27 H 3.862333 3.391581 4.290098 4.945908 4.279778 28 H 4.012782 2.626815 2.358189 4.679610 5.883565 29 H 5.813089 4.543531 4.601200 6.672022 7.281280 30 H 5.113880 4.123416 4.603743 6.118607 6.126717 26 27 28 29 30 26 H 0.000000 27 H 2.452299 0.000000 28 H 5.542645 3.807141 0.000000 29 H 6.153151 3.831111 2.410451 0.000000 30 H 4.603475 2.252470 3.062258 1.834076 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.256870 0.399988 1.574559 2 6 0 1.129962 0.834088 -0.017384 3 7 0 0.461263 1.572553 -0.708482 4 8 0 -0.650222 2.083654 -0.781660 5 6 0 2.436283 0.221058 -0.039708 6 6 0 3.280204 0.401401 -1.149633 7 6 0 4.534122 -0.187269 -1.176074 8 6 0 4.973029 -0.964626 -0.106457 9 6 0 4.145303 -1.145218 0.995162 10 6 0 2.887073 -0.557444 1.033501 11 1 0 2.254764 -0.697407 1.899224 12 1 0 4.479453 -1.745131 1.833047 13 1 0 5.953417 -1.424176 -0.133144 14 1 0 5.173361 -0.039555 -2.038312 15 1 0 2.937655 1.003810 -1.980946 16 6 0 -1.470142 0.886591 1.155179 17 6 0 -2.507136 0.115472 0.471047 18 6 0 -2.258392 -1.125021 -0.135007 19 6 0 -3.281823 -1.838383 -0.740859 20 6 0 -4.579395 -1.331835 -0.758982 21 6 0 -4.840964 -0.098206 -0.171813 22 6 0 -3.815904 0.616657 0.432325 23 1 0 -4.025656 1.578069 0.887810 24 1 0 -5.845033 0.309063 -0.186670 25 1 0 -5.376707 -1.891332 -1.233228 26 1 0 -3.067144 -2.793559 -1.205693 27 1 0 -1.252075 -1.525470 -0.151535 28 1 0 -1.760877 1.880788 1.471070 29 1 0 0.310975 0.969403 2.299973 30 1 0 -0.061291 -0.665117 1.555932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1620784 0.2076489 0.1994725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1045.1375223556 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 9.03D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001567 -0.001013 -0.000426 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473662742 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002438476 0.000541787 0.002917683 2 6 0.002379411 -0.001233885 -0.003639915 3 7 -0.000990240 0.000488934 0.004722591 4 8 -0.001230469 0.000064918 -0.001523026 5 6 -0.000460341 0.000780168 0.000173934 6 6 0.000123274 -0.000250539 -0.000136183 7 6 0.000205302 -0.000020478 0.000162162 8 6 -0.000192089 0.000024983 -0.000001317 9 6 -0.000159261 0.000063936 -0.000046607 10 6 0.000546651 0.000203548 0.000176428 11 1 -0.000154359 -0.000087287 -0.000137585 12 1 0.000019221 0.000001260 -0.000039637 13 1 -0.000011708 0.000004328 0.000030017 14 1 0.000003426 -0.000010771 0.000024163 15 1 -0.000011400 -0.000027651 0.000103601 16 6 0.002418639 0.000055446 -0.000923912 17 6 -0.000429602 0.000067479 -0.001005346 18 6 0.000081862 0.000200876 0.000320498 19 6 -0.000127516 -0.000129511 0.000020029 20 6 0.000101651 -0.000121703 0.000082751 21 6 0.000075489 0.000036060 -0.000032511 22 6 0.000036319 0.000095907 0.000065478 23 1 0.000097817 -0.000013867 0.000143232 24 1 -0.000012845 -0.000020792 -0.000061904 25 1 0.000003234 -0.000035402 0.000001728 26 1 0.000093913 -0.000053316 0.000092233 27 1 -0.000268771 -0.000043613 -0.000342988 28 1 -0.000204017 -0.000095179 -0.000346201 29 1 0.000099899 -0.000058896 -0.000540229 30 1 0.000404984 -0.000426737 -0.000259163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722591 RMS 0.000902773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423496 RMS 0.000543309 Search for a saddle point. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01113 0.00274 0.01146 0.01346 0.01652 Eigenvalues --- 0.01843 0.01965 0.02008 0.02051 0.02074 Eigenvalues --- 0.02079 0.02097 0.02107 0.02130 0.02131 Eigenvalues --- 0.02132 0.02137 0.02146 0.02151 0.02161 Eigenvalues --- 0.02162 0.02168 0.02173 0.02732 0.03365 Eigenvalues --- 0.04419 0.06113 0.07158 0.10049 0.12025 Eigenvalues --- 0.15898 0.15928 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.21218 0.22000 0.22000 0.22000 Eigenvalues --- 0.22005 0.22062 0.23468 0.23481 0.24421 Eigenvalues --- 0.24989 0.24993 0.25003 0.28249 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35244 0.35250 0.35262 0.35284 0.35345 Eigenvalues --- 0.35437 0.35864 0.36950 0.39276 0.41167 Eigenvalues --- 0.41340 0.41751 0.41819 0.44975 0.45016 Eigenvalues --- 0.45425 0.46316 0.46336 0.46363 0.46968 Eigenvalues --- 0.49170 0.51864 0.93148 0.96140 Eigenvectors required to have negative eigenvalues: R1 D44 D43 D17 D18 1 -0.61639 -0.29154 -0.29129 0.28799 0.27915 A10 D12 D15 D16 D46 1 -0.20913 -0.19893 0.19386 0.18503 -0.15333 RFO step: Lambda0=4.987212840D-05 Lambda=-5.27371787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11561169 RMS(Int)= 0.00143741 Iteration 2 RMS(Cart)= 0.00451673 RMS(Int)= 0.00013094 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00013094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07324 -0.00013 0.00000 0.02895 0.02895 4.10218 R2 2.59429 0.00229 0.00000 0.00518 0.00518 2.59948 R3 2.04659 -0.00007 0.00000 0.00049 0.00049 2.04708 R4 2.04671 0.00005 0.00000 0.00190 0.00190 2.04861 R5 2.29125 -0.00153 0.00000 -0.00861 -0.00861 2.28265 R6 2.72722 0.00021 0.00000 0.00157 0.00157 2.72879 R7 2.31596 -0.00043 0.00000 -0.00449 -0.00449 2.31147 R8 2.65684 0.00007 0.00000 0.00225 0.00225 2.65908 R9 2.64633 -0.00023 0.00000 0.00033 0.00033 2.64666 R10 2.61817 0.00002 0.00000 0.00212 0.00213 2.62029 R11 2.04520 0.00004 0.00000 0.00180 0.00180 2.04700 R12 2.63276 0.00022 0.00000 0.00329 0.00329 2.63606 R13 2.04746 0.00003 0.00000 0.00170 0.00170 2.04916 R14 2.62618 0.00014 0.00000 0.00308 0.00309 2.62927 R15 2.04672 0.00002 0.00000 0.00173 0.00173 2.04845 R16 2.62535 0.00016 0.00000 0.00262 0.00262 2.62797 R17 2.04720 0.00000 0.00000 0.00154 0.00154 2.04873 R18 2.04307 0.00013 0.00000 0.00260 0.00260 2.04567 R19 2.76315 0.00005 0.00000 0.00442 0.00442 2.76757 R20 2.04644 -0.00014 0.00000 0.00161 0.00161 2.04806 R21 2.65101 0.00010 0.00000 0.00227 0.00235 2.65336 R22 2.64937 0.00007 0.00000 0.00208 0.00217 2.65154 R23 2.62077 0.00017 0.00000 0.00286 0.00285 2.62362 R24 2.04694 0.00005 0.00000 0.00171 0.00171 2.04864 R25 2.63250 0.00010 0.00000 0.00250 0.00240 2.63490 R26 2.04800 0.00002 0.00000 0.00176 0.00176 2.04976 R27 2.62871 0.00015 0.00000 0.00258 0.00250 2.63120 R28 2.04724 0.00003 0.00000 0.00183 0.00183 2.04907 R29 2.62309 0.00014 0.00000 0.00270 0.00271 2.62580 R30 2.04775 0.00002 0.00000 0.00175 0.00175 2.04951 R31 2.04909 0.00000 0.00000 0.00158 0.00158 2.05067 A1 1.84587 0.00212 0.00000 0.02464 0.02467 1.87053 A2 1.62228 -0.00045 0.00000 -0.01141 -0.01145 1.61083 A3 1.64002 -0.00056 0.00000 -0.00740 -0.00732 1.63270 A4 2.07332 -0.00037 0.00000 0.00260 0.00262 2.07594 A5 2.09775 -0.00053 0.00000 -0.01078 -0.01075 2.08700 A6 2.01960 0.00039 0.00000 0.00533 0.00527 2.02487 A7 1.76072 0.00217 0.00000 0.01509 0.01462 1.77534 A8 2.10396 -0.00064 0.00000 -0.01163 -0.01209 2.09187 A9 2.41751 -0.00152 0.00000 -0.00110 -0.00157 2.41594 A10 2.47870 -0.00442 0.00000 -0.00538 -0.00538 2.47331 A11 2.09561 -0.00021 0.00000 -0.00142 -0.00142 2.09420 A12 2.11258 0.00012 0.00000 -0.00008 -0.00008 2.11250 A13 2.07499 0.00009 0.00000 0.00149 0.00149 2.07647 A14 2.09881 0.00002 0.00000 -0.00033 -0.00034 2.09848 A15 2.08037 0.00009 0.00000 0.00171 0.00171 2.08208 A16 2.10400 -0.00011 0.00000 -0.00138 -0.00138 2.10262 A17 2.10313 -0.00005 0.00000 -0.00054 -0.00054 2.10258 A18 2.08430 0.00002 0.00000 0.00004 0.00004 2.08434 A19 2.09576 0.00003 0.00000 0.00050 0.00050 2.09626 A20 2.08685 -0.00005 0.00000 0.00003 0.00003 2.08688 A21 2.09786 0.00001 0.00000 -0.00045 -0.00045 2.09741 A22 2.09848 0.00004 0.00000 0.00042 0.00042 2.09890 A23 2.10171 -0.00000 0.00000 0.00001 0.00001 2.10172 A24 2.09595 0.00005 0.00000 0.00096 0.00096 2.09691 A25 2.08552 -0.00004 0.00000 -0.00097 -0.00097 2.08455 A26 2.10086 -0.00001 0.00000 -0.00062 -0.00063 2.10023 A27 2.09136 0.00016 0.00000 0.00167 0.00167 2.09303 A28 2.09095 -0.00015 0.00000 -0.00105 -0.00104 2.08990 A29 2.19293 -0.00040 0.00000 -0.00051 -0.00055 2.19238 A30 2.06413 0.00023 0.00000 0.00045 0.00041 2.06453 A31 2.01555 0.00015 0.00000 -0.00218 -0.00222 2.01334 A32 2.14446 -0.00023 0.00000 0.00027 -0.00057 2.14390 A33 2.07881 0.00021 0.00000 0.00172 0.00089 2.07970 A34 2.05975 0.00002 0.00000 -0.00084 -0.00121 2.05854 A35 2.10915 0.00002 0.00000 0.00060 0.00079 2.10994 A36 2.09235 0.00005 0.00000 0.00128 0.00117 2.09351 A37 2.08146 -0.00007 0.00000 -0.00170 -0.00181 2.07964 A38 2.10136 -0.00003 0.00000 0.00006 0.00007 2.10143 A39 2.08810 0.00007 0.00000 0.00061 0.00060 2.08870 A40 2.09372 -0.00004 0.00000 -0.00070 -0.00072 2.09300 A41 2.08533 -0.00001 0.00000 -0.00068 -0.00075 2.08458 A42 2.09835 -0.00001 0.00000 0.00008 0.00011 2.09846 A43 2.09948 0.00002 0.00000 0.00056 0.00058 2.10006 A44 2.09621 0.00003 0.00000 0.00028 0.00029 2.09650 A45 2.09642 -0.00004 0.00000 -0.00041 -0.00046 2.09595 A46 2.09055 0.00001 0.00000 0.00009 0.00004 2.09059 A47 2.11448 -0.00003 0.00000 0.00045 0.00060 2.11507 A48 2.07823 0.00003 0.00000 -0.00004 -0.00024 2.07799 A49 2.09047 -0.00000 0.00000 -0.00031 -0.00051 2.08996 D1 0.18663 -0.00000 0.00000 -0.05867 -0.05866 0.12797 D2 -2.91555 -0.00021 0.00000 -0.10554 -0.10559 -3.02114 D3 -1.92594 0.00007 0.00000 -0.06299 -0.06291 -1.98885 D4 1.25507 -0.00014 0.00000 -0.10986 -0.10984 1.14522 D5 2.33188 -0.00023 0.00000 -0.06651 -0.06651 2.26537 D6 -0.77030 -0.00044 0.00000 -0.11338 -0.11344 -0.88374 D7 1.64588 0.00015 0.00000 0.05026 0.05021 1.69609 D8 -1.65898 -0.00003 0.00000 0.03289 0.03283 -1.62615 D9 -2.84867 0.00078 0.00000 0.05290 0.05292 -2.79575 D10 0.12966 0.00060 0.00000 0.03553 0.03554 0.16520 D11 -0.17487 -0.00034 0.00000 0.04760 0.04764 -0.12723 D12 2.80346 -0.00052 0.00000 0.03023 0.03026 2.83372 D13 -0.01831 -0.00014 0.00000 -0.00058 -0.00078 -0.01909 D14 3.07203 0.00020 0.00000 0.06009 0.06029 3.13232 D15 3.02728 0.00000 0.00000 0.02704 0.02692 3.05419 D16 -0.11550 -0.00001 0.00000 0.02330 0.02318 -0.09232 D17 -0.05587 -0.00043 0.00000 -0.04274 -0.04262 -0.09849 D18 3.08453 -0.00045 0.00000 -0.04648 -0.04635 3.03818 D19 -3.13964 -0.00005 0.00000 -0.00978 -0.00978 3.13377 D20 0.00103 -0.00003 0.00000 -0.00540 -0.00540 -0.00437 D21 0.00311 -0.00004 0.00000 -0.00612 -0.00612 -0.00301 D22 -3.13940 -0.00002 0.00000 -0.00174 -0.00174 -3.14114 D23 3.13741 0.00006 0.00000 0.01279 0.01280 -3.13297 D24 -0.01019 0.00007 0.00000 0.01262 0.01262 0.00243 D25 -0.00535 0.00005 0.00000 0.00910 0.00910 0.00375 D26 3.13023 0.00006 0.00000 0.00892 0.00892 3.13915 D27 0.00120 0.00000 0.00000 -0.00054 -0.00054 0.00066 D28 3.14138 0.00001 0.00000 0.00294 0.00293 -3.13887 D29 -3.13946 -0.00002 0.00000 -0.00497 -0.00497 3.13875 D30 0.00072 -0.00001 0.00000 -0.00150 -0.00150 -0.00078 D31 -0.00332 0.00002 0.00000 0.00431 0.00431 0.00099 D32 3.13944 0.00001 0.00000 0.00164 0.00164 3.14108 D33 3.13970 0.00002 0.00000 0.00081 0.00081 3.14051 D34 -0.00073 -0.00000 0.00000 -0.00185 -0.00185 -0.00259 D35 0.00107 -0.00001 0.00000 -0.00132 -0.00132 -0.00025 D36 -3.13782 -0.00003 0.00000 -0.00451 -0.00450 3.14086 D37 3.14150 0.00000 0.00000 0.00135 0.00135 -3.14034 D38 0.00260 -0.00001 0.00000 -0.00184 -0.00184 0.00076 D39 0.00330 -0.00002 0.00000 -0.00545 -0.00544 -0.00215 D40 -3.13228 -0.00004 0.00000 -0.00528 -0.00528 -3.13756 D41 -3.14098 -0.00001 0.00000 -0.00228 -0.00228 3.13993 D42 0.00663 -0.00002 0.00000 -0.00211 -0.00211 0.00451 D43 -0.28798 0.00013 0.00000 -0.01993 -0.01993 -0.30791 D44 2.83392 0.00035 0.00000 0.05001 0.05003 2.88395 D45 3.01287 0.00029 0.00000 -0.00319 -0.00321 3.00966 D46 -0.14841 0.00051 0.00000 0.06674 0.06675 -0.08167 D47 3.11019 0.00027 0.00000 0.06110 0.06106 -3.11194 D48 -0.05463 0.00036 0.00000 0.07015 0.07012 0.01549 D49 -0.01192 0.00005 0.00000 -0.00813 -0.00812 -0.02004 D50 3.10645 0.00014 0.00000 0.00091 0.00094 3.10739 D51 -3.10881 -0.00022 0.00000 -0.05245 -0.05246 3.12192 D52 0.02806 -0.00009 0.00000 -0.02873 -0.02874 -0.00068 D53 0.01405 -0.00002 0.00000 0.01410 0.01409 0.02814 D54 -3.13227 0.00011 0.00000 0.03781 0.03780 -3.09446 D55 0.00127 -0.00003 0.00000 0.00066 0.00065 0.00192 D56 3.13858 -0.00006 0.00000 -0.00663 -0.00663 3.13195 D57 -3.11725 -0.00012 0.00000 -0.00837 -0.00837 -3.12562 D58 0.02006 -0.00015 0.00000 -0.01565 -0.01566 0.00440 D59 0.00761 -0.00003 0.00000 0.00118 0.00118 0.00879 D60 3.14135 -0.00001 0.00000 -0.00529 -0.00528 3.13607 D61 -3.12968 -0.00000 0.00000 0.00848 0.00848 -3.12120 D62 0.00406 0.00002 0.00000 0.00202 0.00202 0.00607 D63 -0.00551 0.00007 0.00000 0.00470 0.00470 -0.00082 D64 3.13340 0.00001 0.00000 -0.01068 -0.01068 3.12272 D65 -3.13925 0.00004 0.00000 0.01117 0.01117 -3.12808 D66 -0.00033 -0.00001 0.00000 -0.00421 -0.00421 -0.00455 D67 -0.00549 -0.00004 0.00000 -0.01256 -0.01257 -0.01807 D68 3.14086 -0.00017 0.00000 -0.03644 -0.03645 3.10441 D69 3.13877 0.00001 0.00000 0.00276 0.00276 3.14153 D70 0.00194 -0.00012 0.00000 -0.02111 -0.02112 -0.01918 Item Value Threshold Converged? Maximum Force 0.004423 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.444296 0.001800 NO RMS Displacement 0.113640 0.001200 NO Predicted change in Energy=-2.624568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016672 -0.058375 0.088563 2 6 0 -0.006037 -0.086815 2.259040 3 7 0 1.173553 -0.125336 2.516266 4 8 0 2.272268 -0.165288 1.980179 5 6 0 -1.264992 -0.049439 2.965307 6 6 0 -1.289218 -0.173912 4.366707 7 6 0 -2.494453 -0.129412 5.050876 8 6 0 -3.694444 0.038091 4.359626 9 6 0 -3.677252 0.159778 2.973717 10 6 0 -2.474011 0.115601 2.277867 11 1 0 -2.473042 0.215157 1.199934 12 1 0 -4.604428 0.289622 2.427044 13 1 0 -4.633953 0.071730 4.899289 14 1 0 -2.497627 -0.224135 6.131093 15 1 0 -0.357127 -0.301352 4.903682 16 6 0 1.318795 -0.259608 -0.306675 17 6 0 1.898691 -1.542088 -0.711432 18 6 0 1.302822 -2.776733 -0.407971 19 6 0 1.905871 -3.970200 -0.781474 20 6 0 3.120737 -3.963062 -1.465731 21 6 0 3.731454 -2.747646 -1.763203 22 6 0 3.131878 -1.553941 -1.380682 23 1 0 3.629854 -0.611650 -1.584880 24 1 0 4.685064 -2.730275 -2.279517 25 1 0 3.591832 -4.896923 -1.751610 26 1 0 1.432654 -4.912999 -0.529004 27 1 0 0.365816 -2.806198 0.136468 28 1 0 1.939761 0.609324 -0.490924 29 1 0 -0.392702 0.943970 0.054055 30 1 0 -0.699528 -0.867712 0.003389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170782 0.000000 3 N 2.690092 1.207924 0.000000 4 O 2.945735 2.296649 1.223176 0.000000 5 C 3.149348 1.444014 2.480705 3.673704 0.000000 6 C 4.474506 2.469088 3.080865 4.287163 1.407126 7 C 5.561955 3.740103 4.458535 5.670282 2.422307 8 C 5.658946 4.246458 5.207886 6.426880 2.802504 9 C 4.692204 3.748251 4.880662 6.040660 2.421330 10 C 3.320666 2.476332 3.663278 4.763894 1.400550 11 H 2.740189 2.701667 3.891827 4.824053 2.155443 12 H 5.190777 4.616831 5.793549 6.906199 3.399489 13 H 6.692408 5.330446 6.280506 7.501551 3.886498 14 H 6.546857 4.606481 5.153086 6.323404 3.401780 15 H 4.835715 2.676457 2.841429 3.934349 2.155221 16 C 1.375584 2.892738 2.829862 2.479458 4.174445 17 C 2.526538 3.817004 3.598756 3.046295 5.074968 18 C 3.047982 4.007708 3.949402 3.669159 5.040913 19 C 4.430396 5.289688 5.118043 4.715753 6.282126 20 C 5.224713 6.218998 5.863102 5.197815 7.361057 21 C 4.945788 6.101418 5.633225 4.776055 7.389425 22 C 3.754985 5.024595 4.589353 3.736667 6.362674 23 H 4.020150 5.317037 4.805134 3.840824 6.706698 24 H 5.877137 7.042217 6.489681 5.526822 8.372468 25 H 6.291228 7.222681 6.843310 6.168944 8.326833 26 H 5.094484 5.756308 5.680011 5.435229 6.568236 27 H 2.770329 3.469673 3.674629 3.742758 4.273357 28 H 2.116577 3.439919 3.189042 2.610927 4.759196 29 H 1.083270 2.464546 3.107901 3.470226 3.197364 30 H 1.084077 2.485697 3.220885 3.637673 3.124464 6 7 8 9 10 6 C 0.000000 7 C 1.386600 0.000000 8 C 2.414562 1.394942 0.000000 9 C 2.784686 2.407745 1.391348 0.000000 10 C 2.418844 2.783888 2.414371 1.390664 0.000000 11 H 3.403126 3.866387 3.392172 2.144644 1.082521 12 H 3.868821 3.392946 2.150863 1.084143 2.142712 13 H 3.395768 2.154274 1.083994 2.151942 3.396929 14 H 2.139120 1.084366 2.153887 3.392334 3.868246 15 H 1.083225 2.149277 3.398368 3.867898 3.398523 16 C 5.352529 6.577322 6.855331 5.991439 4.604999 17 C 6.149973 7.382382 7.713350 6.896942 5.550169 18 C 6.024192 7.157277 7.458276 6.697764 5.462947 19 C 7.150116 8.254139 8.594233 7.894899 6.725824 20 C 8.235453 9.417717 9.817877 9.105996 7.870910 21 C 8.331089 9.594203 10.019647 9.261773 7.939536 22 C 7.381263 8.663131 9.060044 8.262075 6.899156 23 H 7.733709 9.042840 9.455404 8.646948 7.259950 24 H 9.295124 10.585113 11.043470 10.289665 8.951040 25 H 9.141405 10.297856 10.714075 10.036858 8.840619 26 H 7.337269 8.333063 8.642866 8.007076 6.958979 27 H 5.250046 6.284721 6.512354 5.761370 4.602946 28 H 5.885265 7.135793 7.456435 6.614882 5.233675 29 H 4.544487 5.526095 5.500915 4.464040 3.156483 30 H 4.457312 5.407769 5.363470 4.329599 3.047777 11 12 13 14 15 11 H 0.000000 12 H 2.460519 0.000000 13 H 4.286646 2.482004 0.000000 14 H 4.950749 4.292148 2.483700 0.000000 15 H 4.296700 4.952025 4.293070 2.468651 0.000000 16 C 4.107712 6.546713 7.914989 7.484062 5.473416 17 C 5.084612 7.449547 8.761281 8.239221 6.177188 18 C 5.078770 7.234325 8.457307 7.982388 6.090698 19 C 6.373230 8.415739 9.559161 9.011514 7.134607 20 C 7.473529 9.639357 10.813336 10.161561 8.128535 21 C 7.486931 9.811733 11.059734 10.367712 8.194401 22 C 6.419066 8.817480 10.118744 9.480848 7.296258 23 H 6.759004 9.203870 10.526251 9.860650 7.621925 24 H 8.486497 10.842793 12.092583 11.340641 9.106136 25 H 8.463313 10.561254 11.686980 11.002430 9.000359 26 H 6.673954 8.500109 9.545555 9.043752 7.347428 27 H 4.280029 6.287620 7.480950 7.127543 5.433528 28 H 4.742067 7.172389 8.518047 8.014747 5.933532 29 H 2.484355 4.878308 6.498100 6.536480 5.007093 30 H 2.397848 4.739385 6.350755 6.418419 4.944783 16 17 18 19 20 16 C 0.000000 17 C 1.464535 0.000000 18 C 2.519213 1.404099 0.000000 19 C 3.786633 2.429132 1.388357 0.000000 20 C 4.278549 2.814867 2.414756 1.394331 0.000000 21 C 3.759352 2.432819 2.781322 2.406488 1.392373 22 C 2.473067 1.403135 2.405584 2.774969 2.410648 23 H 2.664345 2.150709 3.389361 3.859719 3.391955 24 H 4.618232 3.410946 3.865799 3.391970 2.151542 25 H 5.362763 3.899181 3.397078 2.154633 1.084322 26 H 4.660091 3.407860 2.143628 1.084687 2.151618 27 H 2.754935 2.160235 1.084096 2.137590 3.390423 28 H 1.083785 2.163073 3.446440 4.588857 4.821998 29 H 2.123193 3.466545 4.114839 5.489136 6.223581 30 H 2.130624 2.777858 2.796959 4.126687 5.131659 21 22 23 24 25 21 C 0.000000 22 C 1.389512 0.000000 23 H 2.145833 1.085167 0.000000 24 H 1.084553 2.145705 2.466690 0.000000 25 H 2.153839 3.394801 4.288684 2.483588 0.000000 26 H 3.390646 3.859532 4.944104 4.290309 2.481345 27 H 3.865191 3.394259 4.293370 4.949612 4.282891 28 H 4.012244 2.625362 2.354555 4.678533 5.885357 29 H 5.825728 4.551999 4.613785 6.688000 7.297463 30 H 5.127241 4.131130 4.618626 6.137966 6.142502 26 27 28 29 30 26 H 0.000000 27 H 2.453490 0.000000 28 H 5.545688 3.812704 0.000000 29 H 6.162465 3.826996 2.418548 0.000000 30 H 4.603693 2.215940 3.064609 1.838179 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.241593 0.065141 1.536527 2 6 0 1.152478 0.754173 0.021899 3 7 0 0.493254 1.582633 -0.559615 4 8 0 -0.618311 2.093061 -0.566561 5 6 0 2.482100 0.194232 -0.039298 6 6 0 3.352197 0.560603 -1.082710 7 6 0 4.633232 0.033172 -1.141234 8 6 0 5.073324 -0.865348 -0.169203 9 6 0 4.217008 -1.233041 0.863934 10 6 0 2.929983 -0.710582 0.931398 11 1 0 2.274171 -1.001306 1.742102 12 1 0 4.549147 -1.931187 1.623961 13 1 0 6.075612 -1.275096 -0.219891 14 1 0 5.293685 0.326512 -1.949691 15 1 0 3.011307 1.260360 -1.836043 16 6 0 -1.458418 0.645246 1.262581 17 6 0 -2.557807 0.014843 0.528551 18 6 0 -2.379877 -1.113494 -0.287962 19 6 0 -3.444501 -1.657757 -0.993575 20 6 0 -4.714410 -1.088903 -0.904728 21 6 0 -4.905339 0.038011 -0.109547 22 6 0 -3.837252 0.587705 0.588859 23 1 0 -3.985204 1.486157 1.179183 24 1 0 -5.884799 0.499478 -0.046609 25 1 0 -5.542840 -1.513158 -1.461024 26 1 0 -3.282859 -2.524331 -1.625610 27 1 0 -1.398005 -1.563003 -0.383521 28 1 0 -1.703402 1.580555 1.752243 29 1 0 0.363111 0.469528 2.339196 30 1 0 -0.082961 -0.981431 1.302547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250364 0.1998336 0.1936989 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1040.0181342534 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.05D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.38D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997471 -0.070986 -0.001017 0.003275 Ang= -8.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473361626 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0043 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 0.001009604 -0.001058122 0.000512274 2 6 -0.007246229 0.000416991 -0.001219181 3 7 0.003461042 -0.000557527 -0.001020794 4 8 0.004374874 0.000276809 -0.000957553 5 6 -0.000199751 0.000074402 0.000196888 6 6 -0.000625447 0.000079533 -0.000074155 7 6 -0.000097393 0.000268827 -0.000710456 8 6 0.000467496 -0.000153651 -0.000440313 9 6 0.000367881 -0.000359352 0.000571306 10 6 -0.000318717 0.000211516 0.000373094 11 1 -0.000045359 -0.000076539 0.000914592 12 1 0.000441156 -0.000029095 0.000378002 13 1 0.000524495 0.000035902 -0.000335121 14 1 -0.000052507 -0.000012136 -0.000616656 15 1 -0.000503058 -0.000001038 -0.000391499 16 6 -0.002458186 -0.000514495 -0.001127621 17 6 0.002626757 -0.000275875 0.005341893 18 6 -0.000524265 -0.000414382 -0.001869055 19 6 -0.000143214 0.000656031 -0.000195144 20 6 -0.000136757 0.000671800 0.000148410 21 6 -0.000298183 -0.000074078 0.000455199 22 6 -0.000199279 -0.000272065 0.000006054 23 1 -0.000577356 -0.000460534 -0.000551855 24 1 -0.000643963 0.000024794 0.000146391 25 1 -0.000328944 0.000587358 0.000060591 26 1 0.000169834 0.000593593 -0.000242472 27 1 0.000678903 -0.000006341 -0.000094279 28 1 -0.000223520 -0.000214198 0.000578608 29 1 0.000575989 -0.000249366 0.000517158 30 1 -0.000075901 0.000831237 -0.000354305 ------------------------------------------------------------------- Cartesian Forces: Max 0.007246229 RMS 0.001281388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007239721 RMS 0.001152217 Search for a saddle point. Step number 6 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01947 -0.00017 0.01349 0.01430 0.01843 Eigenvalues --- 0.01865 0.01987 0.02012 0.02055 0.02078 Eigenvalues --- 0.02095 0.02104 0.02129 0.02130 0.02132 Eigenvalues --- 0.02137 0.02146 0.02150 0.02153 0.02162 Eigenvalues --- 0.02163 0.02173 0.02254 0.02835 0.03707 Eigenvalues --- 0.04449 0.06172 0.07186 0.10054 0.12022 Eigenvalues --- 0.15892 0.15926 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.21512 0.21999 0.22000 0.22000 Eigenvalues --- 0.22009 0.22079 0.23455 0.23483 0.24429 Eigenvalues --- 0.24939 0.24998 0.25000 0.28704 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35244 0.35250 0.35262 0.35284 0.35345 Eigenvalues --- 0.35439 0.35870 0.36932 0.39281 0.41168 Eigenvalues --- 0.41337 0.41751 0.41820 0.44976 0.45015 Eigenvalues --- 0.45425 0.46308 0.46337 0.46364 0.46969 Eigenvalues --- 0.49141 0.51698 0.93256 0.96647 Eigenvectors required to have negative eigenvalues: R1 D43 D44 D17 D15 1 0.66831 0.25160 0.23720 -0.23022 -0.22838 D18 D16 A10 D9 D12 1 -0.22213 -0.22028 0.21884 -0.15498 0.14039 RFO step: Lambda0=9.656048905D-05 Lambda=-8.77116693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.24180991 RMS(Int)= 0.01332337 Iteration 2 RMS(Cart)= 0.05572756 RMS(Int)= 0.00064558 Iteration 3 RMS(Cart)= 0.00126646 RMS(Int)= 0.00051421 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00051421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10218 -0.00334 0.00000 0.11306 0.11306 4.21525 R2 2.59948 -0.00276 0.00000 -0.02742 -0.02742 2.57206 R3 2.04708 -0.00046 0.00000 -0.00545 -0.00545 2.04163 R4 2.04861 -0.00054 0.00000 -0.00426 -0.00426 2.04435 R5 2.28265 0.00724 0.00000 0.00212 0.00212 2.28477 R6 2.72879 -0.00003 0.00000 -0.00506 -0.00506 2.72373 R7 2.31147 0.00434 0.00000 0.00082 0.00082 2.31228 R8 2.65908 -0.00102 0.00000 -0.00748 -0.00749 2.65160 R9 2.64666 -0.00069 0.00000 -0.00604 -0.00604 2.64062 R10 2.62029 -0.00106 0.00000 -0.00681 -0.00681 2.61348 R11 2.04700 -0.00063 0.00000 -0.00511 -0.00511 2.04188 R12 2.63606 -0.00132 0.00000 -0.00817 -0.00818 2.62788 R13 2.04916 -0.00061 0.00000 -0.00523 -0.00523 2.04393 R14 2.62927 -0.00155 0.00000 -0.00897 -0.00897 2.62030 R15 2.04845 -0.00062 0.00000 -0.00523 -0.00523 2.04322 R16 2.62797 -0.00095 0.00000 -0.00679 -0.00678 2.62119 R17 2.04873 -0.00057 0.00000 -0.00500 -0.00500 2.04373 R18 2.04567 -0.00092 0.00000 -0.00641 -0.00641 2.03926 R19 2.76757 -0.00154 0.00000 -0.00529 -0.00529 2.76228 R20 2.04806 -0.00040 0.00000 -0.00122 -0.00122 2.04684 R21 2.65336 -0.00098 0.00000 -0.00798 -0.00790 2.64546 R22 2.65154 -0.00110 0.00000 -0.00843 -0.00834 2.64320 R23 2.62362 -0.00154 0.00000 -0.00889 -0.00890 2.61471 R24 2.04864 -0.00063 0.00000 -0.00552 -0.00552 2.04313 R25 2.63490 -0.00096 0.00000 -0.00680 -0.00689 2.62801 R26 2.04976 -0.00065 0.00000 -0.00528 -0.00528 2.04448 R27 2.63120 -0.00121 0.00000 -0.00814 -0.00822 2.62298 R28 2.04907 -0.00066 0.00000 -0.00545 -0.00545 2.04362 R29 2.62580 -0.00128 0.00000 -0.00776 -0.00775 2.61804 R30 2.04951 -0.00064 0.00000 -0.00523 -0.00523 2.04428 R31 2.05067 -0.00056 0.00000 -0.00467 -0.00467 2.04599 A1 1.87053 -0.00578 0.00000 -0.04351 -0.04329 1.82724 A2 1.61083 0.00177 0.00000 -0.03562 -0.03514 1.57569 A3 1.63270 0.00237 0.00000 -0.00356 -0.00360 1.62910 A4 2.07594 0.00035 0.00000 0.02656 0.02482 2.10076 A5 2.08700 0.00085 0.00000 0.00195 0.00077 2.08777 A6 2.02487 -0.00036 0.00000 0.00995 0.00891 2.03378 A7 1.77534 -0.00390 0.00000 -0.03625 -0.03779 1.73755 A8 2.09187 0.00200 0.00000 -0.00101 -0.00255 2.08932 A9 2.41594 0.00190 0.00000 0.03639 0.03429 2.45023 A10 2.47331 0.00244 0.00000 0.07894 0.07894 2.55226 A11 2.09420 -0.00004 0.00000 0.00125 0.00121 2.09541 A12 2.11250 0.00048 0.00000 -0.00049 -0.00052 2.11198 A13 2.07647 -0.00044 0.00000 -0.00070 -0.00073 2.07574 A14 2.09848 0.00011 0.00000 -0.00067 -0.00067 2.09780 A15 2.08208 -0.00014 0.00000 0.00033 0.00034 2.08241 A16 2.10262 0.00003 0.00000 0.00033 0.00033 2.10296 A17 2.10258 0.00016 0.00000 0.00106 0.00104 2.10362 A18 2.08434 -0.00003 0.00000 0.00009 0.00009 2.08443 A19 2.09626 -0.00013 0.00000 -0.00114 -0.00114 2.09512 A20 2.08688 -0.00004 0.00000 0.00003 0.00002 2.08690 A21 2.09741 0.00005 0.00000 0.00040 0.00040 2.09780 A22 2.09890 -0.00002 0.00000 -0.00043 -0.00043 2.09847 A23 2.10172 0.00005 0.00000 -0.00024 -0.00023 2.10149 A24 2.09691 -0.00013 0.00000 -0.00124 -0.00124 2.09568 A25 2.08455 0.00008 0.00000 0.00147 0.00147 2.08602 A26 2.10023 0.00015 0.00000 0.00048 0.00046 2.10069 A27 2.09303 -0.00003 0.00000 -0.00047 -0.00051 2.09252 A28 2.08990 -0.00012 0.00000 0.00007 0.00003 2.08994 A29 2.19238 0.00054 0.00000 0.01121 0.01106 2.20345 A30 2.06453 -0.00042 0.00000 -0.00510 -0.00525 2.05929 A31 2.01334 -0.00000 0.00000 -0.00144 -0.00158 2.01176 A32 2.14390 0.00025 0.00000 0.00712 0.00582 2.14971 A33 2.07970 -0.00041 0.00000 -0.00419 -0.00547 2.07423 A34 2.05854 0.00021 0.00000 0.00093 -0.00004 2.05850 A35 2.10994 -0.00014 0.00000 -0.00041 -0.00032 2.10962 A36 2.09351 0.00008 0.00000 0.00364 0.00355 2.09707 A37 2.07964 0.00005 0.00000 -0.00306 -0.00314 2.07650 A38 2.10143 -0.00003 0.00000 0.00055 0.00048 2.10191 A39 2.08870 -0.00005 0.00000 -0.00073 -0.00071 2.08799 A40 2.09300 0.00008 0.00000 0.00026 0.00028 2.09328 A41 2.08458 0.00017 0.00000 -0.00011 -0.00035 2.08423 A42 2.09846 -0.00006 0.00000 0.00043 0.00039 2.09884 A43 2.10006 -0.00011 0.00000 0.00002 -0.00002 2.10004 A44 2.09650 -0.00008 0.00000 -0.00026 -0.00036 2.09614 A45 2.09595 0.00007 0.00000 0.00046 0.00041 2.09637 A46 2.09059 0.00001 0.00000 0.00013 0.00008 2.09067 A47 2.11507 -0.00012 0.00000 0.00041 0.00053 2.11560 A48 2.07799 0.00009 0.00000 0.00065 0.00056 2.07855 A49 2.08996 0.00004 0.00000 -0.00086 -0.00095 2.08902 D1 0.12797 -0.00005 0.00000 -0.18884 -0.18994 -0.06197 D2 -3.02114 0.00003 0.00000 -0.27933 -0.27749 2.98456 D3 -1.98885 0.00024 0.00000 -0.19337 -0.19531 -2.18417 D4 1.14522 0.00032 0.00000 -0.28386 -0.28286 0.86236 D5 2.26537 0.00026 0.00000 -0.19993 -0.20130 2.06406 D6 -0.88374 0.00035 0.00000 -0.29042 -0.28885 -1.17259 D7 1.69609 -0.00031 0.00000 0.09382 0.09414 1.79023 D8 -1.62615 0.00048 0.00000 0.12590 0.12619 -1.49996 D9 -2.79575 -0.00166 0.00000 0.03423 0.03376 -2.76199 D10 0.16520 -0.00087 0.00000 0.06630 0.06581 0.23101 D11 -0.12723 0.00020 0.00000 0.12631 0.12650 -0.00073 D12 2.83372 0.00099 0.00000 0.15839 0.15855 2.99227 D13 -0.01909 0.00036 0.00000 0.05886 0.05828 0.03918 D14 3.13232 0.00026 0.00000 0.17754 0.17812 -2.97274 D15 3.05419 -0.00014 0.00000 0.01858 0.01967 3.07386 D16 -0.09232 -0.00004 0.00000 0.03486 0.03596 -0.05636 D17 -0.09849 -0.00005 0.00000 -0.11548 -0.11658 -0.21508 D18 3.03818 0.00005 0.00000 -0.09920 -0.10029 2.93789 D19 3.13377 0.00011 0.00000 0.00121 0.00122 3.13499 D20 -0.00437 0.00005 0.00000 0.00267 0.00267 -0.00170 D21 -0.00301 0.00001 0.00000 -0.01474 -0.01473 -0.01774 D22 -3.14114 -0.00005 0.00000 -0.01329 -0.01328 3.12876 D23 -3.13297 -0.00017 0.00000 -0.00668 -0.00667 -3.13964 D24 0.00243 -0.00009 0.00000 0.00877 0.00878 0.01121 D25 0.00375 -0.00008 0.00000 0.00945 0.00945 0.01320 D26 3.13915 0.00001 0.00000 0.02490 0.02490 -3.11914 D27 0.00066 0.00005 0.00000 0.00972 0.00973 0.01038 D28 -3.13887 -0.00004 0.00000 0.00224 0.00224 -3.13663 D29 3.13875 0.00011 0.00000 0.00825 0.00826 -3.13618 D30 -0.00078 0.00002 0.00000 0.00077 0.00077 -0.00000 D31 0.00099 -0.00005 0.00000 0.00078 0.00078 0.00177 D32 3.14108 -0.00002 0.00000 -0.00142 -0.00142 3.13966 D33 3.14051 0.00004 0.00000 0.00831 0.00831 -3.13436 D34 -0.00259 0.00007 0.00000 0.00611 0.00611 0.00352 D35 -0.00025 -0.00001 0.00000 -0.00612 -0.00612 -0.00637 D36 3.14086 0.00004 0.00000 -0.00541 -0.00541 3.13544 D37 -3.14034 -0.00004 0.00000 -0.00391 -0.00392 3.13893 D38 0.00076 0.00001 0.00000 -0.00321 -0.00321 -0.00244 D39 -0.00215 0.00008 0.00000 0.00091 0.00091 -0.00123 D40 -3.13756 -0.00001 0.00000 -0.01451 -0.01451 3.13111 D41 3.13993 0.00003 0.00000 0.00021 0.00021 3.14014 D42 0.00451 -0.00006 0.00000 -0.01521 -0.01521 -0.01070 D43 -0.30791 0.00122 0.00000 0.15466 0.15469 -0.15322 D44 2.88395 -0.00007 0.00000 0.06220 0.06222 2.94617 D45 3.00966 0.00049 0.00000 0.12380 0.12378 3.13344 D46 -0.08167 -0.00079 0.00000 0.03134 0.03131 -0.05036 D47 -3.11194 -0.00094 0.00000 -0.04274 -0.04301 3.12824 D48 0.01549 -0.00091 0.00000 -0.02940 -0.02959 -0.01410 D49 -0.02004 0.00032 0.00000 0.04852 0.04852 0.02849 D50 3.10739 0.00035 0.00000 0.06185 0.06194 -3.11385 D51 3.12192 0.00085 0.00000 0.03938 0.03909 -3.12217 D52 -0.00068 0.00043 0.00000 0.02706 0.02681 0.02612 D53 0.02814 -0.00038 0.00000 -0.04874 -0.04871 -0.02056 D54 -3.09446 -0.00080 0.00000 -0.06107 -0.06099 3.12773 D55 0.00192 -0.00008 0.00000 -0.01655 -0.01659 -0.01467 D56 3.13195 0.00003 0.00000 -0.00943 -0.00943 3.12252 D57 -3.12562 -0.00011 0.00000 -0.02983 -0.02991 3.12766 D58 0.00440 0.00000 0.00000 -0.02271 -0.02274 -0.01834 D59 0.00879 -0.00011 0.00000 -0.01670 -0.01666 -0.00787 D60 3.13607 0.00013 0.00000 0.01061 0.01064 -3.13648 D61 -3.12120 -0.00022 0.00000 -0.02383 -0.02384 3.13814 D62 0.00607 0.00002 0.00000 0.00348 0.00346 0.00953 D63 -0.00082 0.00005 0.00000 0.01657 0.01659 0.01577 D64 3.12272 0.00037 0.00000 0.03746 0.03742 -3.12305 D65 -3.12808 -0.00019 0.00000 -0.01077 -0.01074 -3.13882 D66 -0.00455 0.00013 0.00000 0.01012 0.01010 0.00555 D67 -0.01807 0.00020 0.00000 0.01682 0.01675 -0.00132 D68 3.10441 0.00063 0.00000 0.02924 0.02912 3.13353 D69 3.14153 -0.00012 0.00000 -0.00401 -0.00402 3.13751 D70 -0.01918 0.00031 0.00000 0.00841 0.00835 -0.01083 Item Value Threshold Converged? Maximum Force 0.007240 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 1.014266 0.001800 NO RMS Displacement 0.284098 0.001200 NO Predicted change in Energy=-5.114297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144301 -0.410281 0.087403 2 6 0 -0.114229 -0.332905 2.316471 3 7 0 1.075947 -0.432198 2.504677 4 8 0 2.182934 -0.522512 1.991220 5 6 0 -1.335255 -0.078782 3.038938 6 6 0 -1.341159 -0.109129 4.441762 7 6 0 -2.509420 0.141988 5.138024 8 6 0 -3.691839 0.414656 4.458801 9 6 0 -3.696169 0.431970 3.072312 10 6 0 -2.529315 0.186961 2.363512 11 1 0 -2.546920 0.193478 1.284547 12 1 0 -4.612409 0.637480 2.535748 13 1 0 -4.602488 0.608457 5.008536 14 1 0 -2.498833 0.119935 6.219346 15 1 0 -0.423856 -0.325846 4.970071 16 6 0 1.167013 -0.458204 -0.274093 17 6 0 1.900420 -1.644916 -0.710553 18 6 0 1.372713 -2.939741 -0.641839 19 6 0 2.103467 -4.028599 -1.083276 20 6 0 3.373763 -3.853004 -1.621343 21 6 0 3.900869 -2.572851 -1.721216 22 6 0 3.172162 -1.484277 -1.270272 23 1 0 3.592799 -0.489403 -1.344524 24 1 0 4.880832 -2.421625 -2.153720 25 1 0 3.940513 -4.705557 -1.969849 26 1 0 1.683169 -5.022390 -1.004437 27 1 0 0.382335 -3.101932 -0.239611 28 1 0 1.700403 0.478832 -0.377306 29 1 0 -0.685398 0.524344 0.056971 30 1 0 -0.738841 -1.313774 0.063699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.230614 0.000000 3 N 2.707896 1.209048 0.000000 4 O 3.008844 2.327809 1.223608 0.000000 5 C 3.199972 1.441333 2.494841 3.697602 0.000000 6 C 4.525882 2.464203 3.114333 4.312224 1.403165 7 C 5.604245 3.731438 4.485427 5.688772 2.415277 8 C 5.689874 4.236475 5.221833 6.440512 2.795171 9 C 4.715383 3.739870 4.882836 6.053400 2.415760 10 C 3.350472 2.470853 3.660764 4.779879 1.397354 11 H 2.751410 2.694426 3.873674 4.835654 2.149452 12 H 5.201556 4.606882 5.788141 6.915113 3.392046 13 H 6.717947 5.317692 6.292606 7.511674 3.876394 14 H 6.589816 4.596067 5.184849 6.341036 3.392403 15 H 4.891393 2.671612 2.887712 3.963280 2.149642 16 C 1.361073 2.892802 2.780384 2.483521 4.169110 17 C 2.518321 3.865625 3.533857 2.939248 5.194328 18 C 3.038304 4.214046 4.034403 3.665031 5.391316 19 C 4.417598 5.489499 5.182982 4.663848 6.664721 20 C 5.210464 6.329579 5.831460 5.055775 7.624817 21 C 4.930641 6.118928 5.515502 4.575737 7.503096 22 C 3.741080 4.999075 4.444236 3.541312 6.392301 23 H 4.002823 5.212430 4.599366 3.621602 6.608257 24 H 5.858336 7.021110 6.335270 5.297717 8.431628 25 H 6.274344 7.343947 6.818265 6.023041 8.621411 26 H 5.079696 6.020825 5.809687 5.428870 7.063924 27 H 2.762113 3.801005 3.890977 3.856446 4.778958 28 H 2.099859 3.347871 3.086381 2.616379 4.604006 29 H 1.080386 2.483234 3.163633 3.614492 3.110981 30 H 1.081822 2.535197 3.166860 3.588621 3.276120 6 7 8 9 10 6 C 0.000000 7 C 1.382995 0.000000 8 C 2.408389 1.390614 0.000000 9 C 2.777455 2.399922 1.386603 0.000000 10 C 2.412158 2.774947 2.406977 1.387075 0.000000 11 H 3.393145 3.854003 3.381663 2.138634 1.079128 12 H 3.858937 3.382294 2.143649 1.081495 2.138204 13 H 3.387098 2.148324 1.081226 2.145116 3.387013 14 H 2.133655 1.081599 2.147008 3.381538 3.856537 15 H 1.080519 2.143981 3.389610 3.857953 3.389701 16 C 5.352762 6.570190 6.838904 5.970040 4.586506 17 C 6.277963 7.539600 7.889069 7.067201 5.694576 18 C 6.420316 7.614120 7.932098 7.131404 5.833885 19 C 7.599588 8.796425 9.167480 8.414355 7.149403 20 C 8.544491 9.811262 10.252015 9.506595 8.188206 21 C 8.457605 9.772990 10.235576 9.472162 8.102397 22 C 7.408672 8.717303 9.140171 8.348893 6.964500 23 H 7.613780 8.925198 9.357449 8.572423 7.189387 24 H 9.357414 10.693805 11.191989 10.441234 9.062030 25 H 9.493786 10.752776 11.215923 10.494594 9.196381 26 H 7.933963 9.054194 9.396762 8.677973 7.498362 27 H 5.817435 6.914060 7.144253 6.331785 5.105955 28 H 5.728893 6.946577 7.243502 6.405080 5.048543 29 H 4.478583 5.412056 5.331681 4.262108 2.972203 30 H 4.580545 5.568031 5.569972 4.565651 3.278283 11 12 13 14 15 11 H 0.000000 12 H 2.455380 0.000000 13 H 4.273834 2.472978 0.000000 14 H 4.935581 4.278312 2.475900 0.000000 15 H 4.284878 4.939423 4.281982 2.462710 0.000000 16 C 4.080116 6.519007 7.895004 7.479132 5.481755 17 C 5.209506 7.626582 8.948379 8.395929 6.277873 18 C 5.375086 7.662588 8.956532 8.451411 6.446211 19 C 6.712572 8.942741 10.177539 9.577045 7.532645 20 C 7.737746 10.061055 11.290727 10.571095 8.385076 21 C 7.632901 10.045093 11.301211 10.547977 8.278019 22 C 6.484587 8.921166 10.210199 9.530376 7.294874 23 H 6.713754 9.146137 10.427339 9.730951 7.485611 24 H 8.592552 11.021383 12.264285 11.446712 9.125810 25 H 8.756622 11.045404 12.244161 11.481005 9.294734 26 H 7.094955 9.176129 10.362035 9.803861 7.886179 27 H 4.665118 6.828858 8.133788 7.771724 5.957968 28 H 4.569785 6.954326 8.291594 7.828040 5.809856 29 H 2.254258 4.645273 6.314165 6.436378 4.992973 30 H 2.651684 4.992290 6.563090 6.560875 5.014748 16 17 18 19 20 16 C 0.000000 17 C 1.461734 0.000000 18 C 2.517056 1.399917 0.000000 19 C 3.778814 2.421176 1.383647 0.000000 20 C 4.267259 2.806410 2.407838 1.390684 0.000000 21 C 3.746981 2.425758 2.773308 2.399338 1.388023 22 C 2.462889 1.398720 2.398191 2.765980 2.403073 23 H 2.651648 2.145059 3.380341 3.848671 3.382074 24 H 4.602225 3.401304 3.855014 3.382598 2.145583 25 H 5.348635 3.887844 3.387524 2.149191 1.081438 26 H 4.650979 3.397189 2.136654 1.081891 2.146193 27 H 2.757935 2.156215 1.081176 2.129032 3.379636 28 H 1.083141 2.159019 3.444415 4.580151 4.807553 29 H 2.122835 3.461391 4.089503 5.459598 6.201186 30 H 2.116218 2.770346 2.756848 4.094452 5.118649 21 22 23 24 25 21 C 0.000000 22 C 1.385409 0.000000 23 H 2.139524 1.082693 0.000000 24 H 1.081784 2.139779 2.459128 0.000000 25 H 2.147516 3.384733 4.276435 2.476762 0.000000 26 H 3.381155 3.847858 4.930550 4.279004 2.475481 27 H 3.854240 3.385588 4.284066 4.935900 4.269188 28 H 3.995111 2.610988 2.335412 4.656547 5.867893 29 H 5.812780 4.547186 4.614633 6.674489 7.270413 30 H 5.128168 4.135758 4.628799 6.142069 6.126652 26 27 28 29 30 26 H 0.000000 27 H 2.442394 0.000000 28 H 5.536879 3.818132 0.000000 29 H 6.123965 3.791819 2.425430 0.000000 30 H 4.556411 2.132262 3.059057 1.838907 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.238239 -0.835067 1.129653 2 6 0 1.188281 0.544230 0.110724 3 7 0 0.461804 1.495956 -0.057349 4 8 0 -0.651443 1.970394 0.123776 5 6 0 2.571562 0.164633 -0.030278 6 6 0 3.457587 0.988687 -0.740747 7 6 0 4.787173 0.631093 -0.871139 8 6 0 5.258610 -0.551781 -0.312244 9 6 0 4.385230 -1.377821 0.378794 10 6 0 3.050833 -1.026757 0.520618 11 1 0 2.378341 -1.682278 1.052186 12 1 0 4.741927 -2.302421 0.811825 13 1 0 6.298766 -0.826970 -0.418994 14 1 0 5.460316 1.277813 -1.417480 15 1 0 3.090852 1.905473 -1.179529 16 6 0 -1.378507 -0.106340 1.275482 17 6 0 -2.585584 -0.217339 0.458590 18 6 0 -2.651637 -0.985370 -0.709970 19 6 0 -3.824626 -1.069349 -1.439025 20 6 0 -4.968395 -0.403224 -1.012325 21 6 0 -4.927083 0.340959 0.158612 22 6 0 -3.749538 0.432025 0.882802 23 1 0 -3.722776 1.020433 1.791254 24 1 0 -5.814811 0.849577 0.510041 25 1 0 -5.884961 -0.474658 -1.581808 26 1 0 -3.848307 -1.654413 -2.348765 27 1 0 -1.780063 -1.523286 -1.056303 28 1 0 -1.467900 0.528462 2.148540 29 1 0 0.449372 -0.944498 1.955759 30 1 0 -0.175853 -1.579547 0.347224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4156570 0.1893233 0.1839095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1037.0733979172 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.06D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 6.82D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.977344 -0.211529 -0.005990 0.004265 Ang= -24.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.471877961 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481884 -0.002538477 -0.002234978 2 6 0.013876758 0.001343083 0.005084331 3 7 -0.007196237 0.001679416 0.000675627 4 8 -0.006363037 0.000375436 0.002425790 5 6 0.000470475 -0.003283383 -0.000986170 6 6 0.001424924 0.000597108 0.000541866 7 6 -0.000031420 -0.000343440 0.001526338 8 6 -0.001066176 0.000226969 0.000986462 9 6 -0.000823447 0.000515525 -0.001027157 10 6 -0.000428437 -0.000828033 -0.001171000 11 1 -0.000039693 0.000329436 -0.001261537 12 1 -0.001001828 0.000228827 -0.000759515 13 1 -0.001096106 0.000202661 0.000722590 14 1 0.000102998 0.000019927 0.001324019 15 1 0.001112009 -0.000169284 0.000630059 16 6 0.000808936 0.001521967 -0.004412100 17 6 -0.001002299 0.000507484 -0.001493335 18 6 -0.000814319 0.000187079 0.000911788 19 6 0.000224589 -0.001582692 0.000297894 20 6 0.000352588 -0.001295130 -0.001138836 21 6 0.001078351 0.000049669 -0.000853366 22 6 0.001052585 0.001004570 0.000885699 23 1 0.000482340 0.001079365 0.000230223 24 1 0.001372665 0.000157151 -0.000252103 25 1 0.000789378 -0.001141091 -0.000246036 26 1 -0.000661374 -0.001248983 -0.000257936 27 1 -0.000891561 -0.000248431 0.001263006 28 1 0.000351347 0.000460110 -0.001449275 29 1 0.001229139 0.001632166 0.001356772 30 1 -0.002831262 0.000560994 -0.001319121 ------------------------------------------------------------------- Cartesian Forces: Max 0.013876758 RMS 0.002190737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013033441 RMS 0.002124120 Search for a saddle point. Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02351 0.00345 0.01366 0.01431 0.01843 Eigenvalues --- 0.01858 0.01988 0.02014 0.02058 0.02078 Eigenvalues --- 0.02095 0.02106 0.02129 0.02130 0.02132 Eigenvalues --- 0.02137 0.02147 0.02150 0.02152 0.02162 Eigenvalues --- 0.02163 0.02173 0.02248 0.02835 0.03852 Eigenvalues --- 0.04458 0.06276 0.07187 0.10053 0.12023 Eigenvalues --- 0.15895 0.15932 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.21591 0.21997 0.21999 0.22000 Eigenvalues --- 0.22014 0.22080 0.23465 0.23484 0.24387 Eigenvalues --- 0.24687 0.24985 0.25000 0.29134 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35244 0.35250 0.35262 0.35284 0.35346 Eigenvalues --- 0.35439 0.35872 0.36930 0.39282 0.41168 Eigenvalues --- 0.41338 0.41748 0.41819 0.44975 0.45013 Eigenvalues --- 0.45425 0.46310 0.46337 0.46364 0.46970 Eigenvalues --- 0.49218 0.51737 0.93293 0.96914 Eigenvectors required to have negative eigenvalues: R1 D43 D17 D44 D18 1 -0.69589 -0.28075 0.24607 -0.24293 0.23380 A10 D12 D15 D16 D45 1 -0.23188 -0.18420 0.18374 0.17147 -0.16056 RFO step: Lambda0=1.284435799D-03 Lambda=-3.55516760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17990096 RMS(Int)= 0.00441735 Iteration 2 RMS(Cart)= 0.01229057 RMS(Int)= 0.00023775 Iteration 3 RMS(Cart)= 0.00003067 RMS(Int)= 0.00023744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21525 0.00872 0.00000 -0.08502 -0.08502 4.13023 R2 2.57206 0.00478 0.00000 0.01910 0.01910 2.59116 R3 2.04163 0.00076 0.00000 0.00353 0.00353 2.04517 R4 2.04435 0.00112 0.00000 0.00274 0.00274 2.04709 R5 2.28477 -0.01303 0.00000 0.00054 0.00054 2.28531 R6 2.72373 0.00099 0.00000 0.00385 0.00385 2.72757 R7 2.31228 -0.00680 0.00000 0.00070 0.00070 2.31299 R8 2.65160 0.00258 0.00000 0.00518 0.00518 2.65678 R9 2.64062 0.00253 0.00000 0.00497 0.00497 2.64558 R10 2.61348 0.00250 0.00000 0.00457 0.00457 2.61805 R11 2.04188 0.00129 0.00000 0.00326 0.00326 2.04514 R12 2.62788 0.00262 0.00000 0.00506 0.00506 2.63294 R13 2.04393 0.00132 0.00000 0.00341 0.00341 2.04734 R14 2.62030 0.00313 0.00000 0.00569 0.00569 2.62599 R15 2.04322 0.00133 0.00000 0.00339 0.00339 2.04662 R16 2.62119 0.00236 0.00000 0.00451 0.00451 2.62570 R17 2.04373 0.00127 0.00000 0.00331 0.00331 2.04704 R18 2.03926 0.00126 0.00000 0.00347 0.00347 2.04273 R19 2.76228 0.00324 0.00000 0.00354 0.00354 2.76582 R20 2.04684 0.00071 0.00000 0.00063 0.00063 2.04747 R21 2.64546 0.00264 0.00000 0.00538 0.00538 2.65083 R22 2.64320 0.00281 0.00000 0.00573 0.00572 2.64892 R23 2.61471 0.00337 0.00000 0.00592 0.00592 2.62064 R24 2.04313 0.00132 0.00000 0.00360 0.00360 2.04673 R25 2.62801 0.00238 0.00000 0.00462 0.00463 2.63264 R26 2.04448 0.00139 0.00000 0.00344 0.00344 2.04792 R27 2.62298 0.00270 0.00000 0.00542 0.00543 2.62841 R28 2.04362 0.00139 0.00000 0.00351 0.00351 2.04713 R29 2.61804 0.00306 0.00000 0.00528 0.00528 2.62333 R30 2.04428 0.00137 0.00000 0.00341 0.00341 2.04769 R31 2.04599 0.00116 0.00000 0.00303 0.00303 2.04902 A1 1.82724 0.01025 0.00000 0.02666 0.02670 1.85394 A2 1.57569 -0.00467 0.00000 0.02013 0.02038 1.59607 A3 1.62910 -0.00308 0.00000 0.01195 0.01180 1.64090 A4 2.10076 -0.00095 0.00000 -0.01803 -0.01872 2.08204 A5 2.08777 -0.00023 0.00000 0.00435 0.00364 2.09141 A6 2.03378 0.00010 0.00000 -0.00849 -0.00909 2.02469 A7 1.73755 0.00654 0.00000 0.02481 0.02405 1.76160 A8 2.08932 -0.00263 0.00000 0.00677 0.00600 2.09532 A9 2.45023 -0.00388 0.00000 -0.02393 -0.02479 2.42544 A10 2.55226 -0.00109 0.00000 -0.05464 -0.05464 2.49761 A11 2.09541 -0.00099 0.00000 -0.00196 -0.00197 2.09344 A12 2.11198 0.00086 0.00000 0.00258 0.00257 2.11455 A13 2.07574 0.00013 0.00000 -0.00054 -0.00055 2.07519 A14 2.09780 0.00018 0.00000 0.00107 0.00106 2.09887 A15 2.08241 -0.00009 0.00000 -0.00117 -0.00117 2.08125 A16 2.10296 -0.00009 0.00000 0.00011 0.00011 2.10307 A17 2.10362 -0.00022 0.00000 -0.00056 -0.00057 2.10305 A18 2.08443 0.00003 0.00000 -0.00006 -0.00006 2.08437 A19 2.09512 0.00019 0.00000 0.00064 0.00064 2.09577 A20 2.08690 -0.00002 0.00000 -0.00022 -0.00023 2.08668 A21 2.09780 -0.00005 0.00000 -0.00005 -0.00005 2.09775 A22 2.09847 0.00006 0.00000 0.00028 0.00029 2.09876 A23 2.10149 0.00008 0.00000 0.00042 0.00042 2.10190 A24 2.09568 0.00011 0.00000 0.00047 0.00047 2.09615 A25 2.08602 -0.00019 0.00000 -0.00089 -0.00089 2.08514 A26 2.10069 -0.00015 0.00000 0.00001 -0.00001 2.10068 A27 2.09252 0.00017 0.00000 0.00039 0.00038 2.09290 A28 2.08994 -0.00001 0.00000 -0.00032 -0.00033 2.08961 A29 2.20345 0.00047 0.00000 -0.00614 -0.00618 2.19727 A30 2.05929 0.00021 0.00000 0.00336 0.00331 2.06260 A31 2.01176 -0.00070 0.00000 0.00078 0.00074 2.01249 A32 2.14971 0.00037 0.00000 -0.00273 -0.00282 2.14689 A33 2.07423 0.00019 0.00000 0.00333 0.00325 2.07748 A34 2.05850 -0.00053 0.00000 0.00041 0.00024 2.05874 A35 2.10962 0.00031 0.00000 0.00020 0.00014 2.10976 A36 2.09707 -0.00020 0.00000 -0.00275 -0.00274 2.09433 A37 2.07650 -0.00011 0.00000 0.00254 0.00255 2.07905 A38 2.10191 0.00009 0.00000 -0.00019 -0.00023 2.10168 A39 2.08799 -0.00001 0.00000 0.00014 0.00016 2.08815 A40 2.09328 -0.00008 0.00000 0.00005 0.00006 2.09334 A41 2.08423 -0.00027 0.00000 0.00038 0.00031 2.08454 A42 2.09884 0.00010 0.00000 -0.00016 -0.00019 2.09865 A43 2.10004 0.00017 0.00000 -0.00003 -0.00006 2.09998 A44 2.09614 0.00014 0.00000 0.00030 0.00026 2.09640 A45 2.09637 -0.00007 0.00000 -0.00008 -0.00007 2.09629 A46 2.09067 -0.00007 0.00000 -0.00020 -0.00019 2.09048 A47 2.11560 0.00028 0.00000 -0.00033 -0.00038 2.11522 A48 2.07855 -0.00025 0.00000 -0.00041 -0.00039 2.07816 A49 2.08902 -0.00003 0.00000 0.00076 0.00078 2.08980 D1 -0.06197 0.00085 0.00000 0.11970 0.11902 0.05706 D2 2.98456 0.00089 0.00000 0.17749 0.17829 -3.12033 D3 -2.18417 0.00158 0.00000 0.12787 0.12700 -2.05716 D4 0.86236 0.00163 0.00000 0.18566 0.18627 1.04863 D5 2.06406 0.00191 0.00000 0.13460 0.13393 2.19799 D6 -1.17259 0.00195 0.00000 0.19239 0.19320 -0.97940 D7 1.79023 0.00026 0.00000 -0.06177 -0.06158 1.72864 D8 -1.49996 0.00005 0.00000 -0.07866 -0.07848 -1.57844 D9 -2.76199 0.00077 0.00000 -0.02688 -0.02713 -2.78912 D10 0.23101 0.00056 0.00000 -0.04378 -0.04403 0.18698 D11 -0.00073 -0.00247 0.00000 -0.09513 -0.09506 -0.09579 D12 2.99227 -0.00269 0.00000 -0.11202 -0.11196 2.88031 D13 0.03918 0.00014 0.00000 -0.02722 -0.02764 0.01154 D14 -2.97274 -0.00033 0.00000 -0.11053 -0.11010 -3.08284 D15 3.07386 0.00013 0.00000 0.00751 0.00805 3.08191 D16 -0.05636 -0.00002 0.00000 -0.00185 -0.00131 -0.05767 D17 -0.21508 0.00105 0.00000 0.10238 0.10184 -0.11323 D18 2.93789 0.00091 0.00000 0.09302 0.09248 3.03037 D19 3.13499 0.00002 0.00000 0.00310 0.00311 3.13810 D20 -0.00170 -0.00004 0.00000 -0.00030 -0.00029 -0.00199 D21 -0.01774 0.00016 0.00000 0.01228 0.01228 -0.00546 D22 3.12876 0.00011 0.00000 0.00888 0.00888 3.13764 D23 -3.13964 0.00010 0.00000 0.00054 0.00055 -3.13909 D24 0.01121 -0.00010 0.00000 -0.00933 -0.00932 0.00189 D25 0.01320 -0.00003 0.00000 -0.00871 -0.00871 0.00449 D26 -3.11914 -0.00023 0.00000 -0.01857 -0.01858 -3.13771 D27 0.01038 -0.00016 0.00000 -0.00726 -0.00725 0.00313 D28 -3.13663 -0.00005 0.00000 -0.00310 -0.00310 -3.13973 D29 -3.13618 -0.00010 0.00000 -0.00382 -0.00381 -3.13999 D30 -0.00000 0.00001 0.00000 0.00033 0.00034 0.00033 D31 0.00177 0.00002 0.00000 -0.00152 -0.00153 0.00025 D32 3.13966 0.00007 0.00000 0.00135 0.00135 3.14101 D33 -3.13436 -0.00010 0.00000 -0.00570 -0.00570 -3.14007 D34 0.00352 -0.00004 0.00000 -0.00282 -0.00282 0.00070 D35 -0.00637 0.00012 0.00000 0.00515 0.00514 -0.00123 D36 3.13544 0.00007 0.00000 0.00519 0.00519 3.14063 D37 3.13893 0.00007 0.00000 0.00227 0.00227 3.14119 D38 -0.00244 0.00001 0.00000 0.00231 0.00231 -0.00013 D39 -0.00123 -0.00011 0.00000 0.00005 0.00005 -0.00118 D40 3.13111 0.00009 0.00000 0.00990 0.00990 3.14102 D41 3.14014 -0.00006 0.00000 0.00001 0.00001 3.14014 D42 -0.01070 0.00014 0.00000 0.00986 0.00986 -0.00084 D43 -0.15322 -0.00033 0.00000 -0.08252 -0.08251 -0.23573 D44 2.94617 0.00027 0.00000 -0.05361 -0.05360 2.89257 D45 3.13344 -0.00018 0.00000 -0.06624 -0.06624 3.06719 D46 -0.05036 0.00041 0.00000 -0.03733 -0.03734 -0.08770 D47 3.12824 -0.00004 0.00000 -0.00088 -0.00093 3.12731 D48 -0.01410 -0.00012 0.00000 -0.01167 -0.01169 -0.02579 D49 0.02849 -0.00065 0.00000 -0.02961 -0.02961 -0.00112 D50 -3.11385 -0.00072 0.00000 -0.04040 -0.04037 3.12896 D51 -3.12217 0.00002 0.00000 0.00012 0.00008 -3.12210 D52 0.02612 -0.00003 0.00000 -0.00396 -0.00399 0.02213 D53 -0.02056 0.00060 0.00000 0.02743 0.02744 0.00687 D54 3.12773 0.00055 0.00000 0.02335 0.02337 -3.13209 D55 -0.01467 0.00021 0.00000 0.01068 0.01067 -0.00401 D56 3.12252 0.00029 0.00000 0.01008 0.01008 3.13259 D57 3.12766 0.00028 0.00000 0.02134 0.02134 -3.13419 D58 -0.01834 0.00036 0.00000 0.02074 0.02075 0.00241 D59 -0.00787 0.00028 0.00000 0.01133 0.01133 0.00346 D60 -3.13648 -0.00013 0.00000 -0.00505 -0.00505 -3.14152 D61 3.13814 0.00019 0.00000 0.01193 0.01193 -3.13312 D62 0.00953 -0.00021 0.00000 -0.00445 -0.00445 0.00508 D63 0.01577 -0.00032 0.00000 -0.01355 -0.01354 0.00223 D64 -3.12305 -0.00046 0.00000 -0.01998 -0.01999 3.14015 D65 -3.13882 0.00008 0.00000 0.00284 0.00285 -3.13597 D66 0.00555 -0.00005 0.00000 -0.00360 -0.00360 0.00195 D67 -0.00132 -0.00012 0.00000 -0.00618 -0.00619 -0.00750 D68 3.13353 -0.00007 0.00000 -0.00208 -0.00209 3.13144 D69 3.13751 0.00001 0.00000 0.00024 0.00024 3.13775 D70 -0.01083 0.00006 0.00000 0.00434 0.00433 -0.00649 Item Value Threshold Converged? Maximum Force 0.013033 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.656249 0.001800 NO RMS Displacement 0.182570 0.001200 NO Predicted change in Energy=-1.462535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030779 -0.180022 0.093004 2 6 0 -0.046279 -0.172340 2.278558 3 7 0 1.137614 -0.237548 2.516535 4 8 0 2.240577 -0.292140 1.988692 5 6 0 -1.295481 -0.055742 2.992151 6 6 0 -1.310529 -0.123304 4.396352 7 6 0 -2.505390 -0.008011 5.088006 8 6 0 -3.704776 0.172177 4.402250 9 6 0 -3.697855 0.235857 3.014112 10 6 0 -2.505162 0.122579 2.310369 11 1 0 -2.513035 0.173190 1.230620 12 1 0 -4.625346 0.374837 2.472021 13 1 0 -4.636075 0.261185 4.947868 14 1 0 -2.501189 -0.060284 6.170139 15 1 0 -0.379072 -0.264748 4.928922 16 6 0 1.280135 -0.329410 -0.280259 17 6 0 1.918365 -1.581168 -0.690037 18 6 0 1.331298 -2.839404 -0.490203 19 6 0 1.968234 -3.996999 -0.911450 20 6 0 3.205797 -3.929550 -1.547616 21 6 0 3.801552 -2.689780 -1.754114 22 6 0 3.166507 -1.531912 -1.326126 23 1 0 3.640860 -0.569389 -1.481797 24 1 0 4.764572 -2.624736 -2.246586 25 1 0 3.700819 -4.835598 -1.875581 26 1 0 1.500303 -4.959206 -0.739317 27 1 0 0.372917 -2.916728 0.008386 28 1 0 1.874715 0.564028 -0.429136 29 1 0 -0.482295 0.802961 0.059000 30 1 0 -0.712093 -1.018616 0.015235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.185622 0.000000 3 N 2.691088 1.209334 0.000000 4 O 2.960618 2.308264 1.223979 0.000000 5 C 3.165434 1.443369 2.485803 3.683275 0.000000 6 C 4.489964 2.466938 3.088716 4.293680 1.405906 7 C 5.577036 3.737276 4.465045 5.675445 2.420489 8 C 5.673790 4.244215 5.212728 6.433356 2.800898 9 C 4.706726 3.747221 4.884000 6.049399 2.420106 10 C 3.336292 2.476710 3.666335 4.774673 1.399983 11 H 2.753275 2.702304 3.892239 4.836117 2.153565 12 H 5.203618 4.615700 5.795577 6.915155 3.397637 13 H 6.706200 5.327230 6.284552 7.506745 3.883920 14 H 6.561161 4.602558 5.159567 6.326342 3.399023 15 H 4.849184 2.672774 2.849682 3.938053 2.152805 16 C 1.371182 2.886449 2.801930 2.464138 4.173411 17 C 2.524980 3.828469 3.563284 2.990151 5.119984 18 C 3.044289 4.083746 3.980910 3.668823 5.174508 19 C 4.424285 5.372376 5.155045 4.712852 6.436105 20 C 5.217855 6.271541 5.867332 5.164095 7.475117 21 C 4.939382 6.116024 5.598969 4.711042 7.446136 22 C 3.750224 5.016391 4.534075 3.658196 6.382471 23 H 4.014043 5.281374 4.728956 3.752593 6.681879 24 H 5.869046 7.045244 6.445217 5.454277 8.412392 25 H 6.282877 7.283103 6.855857 6.140679 8.456054 26 H 5.087000 5.866308 5.746840 5.456331 6.766404 27 H 2.767614 3.586233 3.748810 3.781300 4.457762 28 H 2.111196 3.400598 3.140513 2.590901 4.705259 29 H 1.082256 2.463282 3.121897 3.512404 3.162596 30 H 1.083271 2.506416 3.207489 3.624991 3.182687 6 7 8 9 10 6 C 0.000000 7 C 1.385414 0.000000 8 C 2.412418 1.393290 0.000000 9 C 2.781889 2.404679 1.389615 0.000000 10 C 2.416388 2.780705 2.411950 1.389461 0.000000 11 H 3.399381 3.861648 3.388139 2.142095 1.080964 12 H 3.865127 3.388829 2.148093 1.083245 2.141249 13 H 3.392824 2.152190 1.083023 2.149491 3.393583 14 H 2.137279 1.083403 2.151300 3.388247 3.864102 15 H 1.082242 2.147661 3.395378 3.864120 3.395158 16 C 5.350207 6.576608 6.857611 5.996065 4.609135 17 C 6.198587 7.445147 7.786226 6.968803 5.610060 18 C 6.183435 7.338486 7.639880 6.857830 5.597765 19 C 7.343607 8.480496 8.820458 8.088984 6.882028 20 C 8.379467 9.593102 9.999055 9.263929 7.994926 21 C 8.399310 9.684215 10.121096 9.356091 8.012741 22 C 7.400999 8.696769 9.106742 8.311567 6.937526 23 H 7.698564 9.014092 9.440885 8.643978 7.254855 24 H 9.343053 10.653443 11.124730 10.366803 9.009029 25 H 9.308946 10.503056 10.923910 10.216121 8.978858 26 H 7.593538 8.632358 8.936423 8.252136 7.153242 27 H 5.467308 6.522869 6.743512 5.961909 4.777012 28 H 5.822675 7.067631 7.390978 6.558749 5.184890 29 H 4.511824 5.481011 5.444822 4.403875 3.102188 30 H 4.511529 5.474509 5.442430 4.413812 3.128108 11 12 13 14 15 11 H 0.000000 12 H 2.458373 0.000000 13 H 4.281703 2.478478 0.000000 14 H 4.945049 4.286893 2.480932 0.000000 15 H 4.292205 4.947350 4.289409 2.466942 0.000000 16 C 4.113818 6.553299 7.917301 7.481877 5.467423 17 C 5.138482 7.526269 8.839735 8.301058 6.211592 18 C 5.178402 7.388351 8.648457 8.171391 6.238681 19 C 6.485423 8.604425 9.802073 9.253236 7.317752 20 C 7.566776 9.798573 11.011291 10.349138 8.260000 21 C 7.548459 9.912856 11.172211 10.461003 8.247507 22 C 6.457672 8.875506 10.171454 9.512227 7.300854 23 H 6.766022 9.211646 10.513710 9.825278 7.572977 24 H 8.537149 10.928553 12.184452 11.410914 9.138629 25 H 8.564369 10.741290 11.918072 11.225068 9.156388 26 H 6.806542 8.734317 9.861627 9.367602 7.595981 27 H 4.401155 6.471981 7.719301 7.374751 5.640049 28 H 4.707429 7.120625 8.449513 7.942842 5.871560 29 H 2.427593 4.813609 6.438046 6.493623 4.986662 30 H 2.478095 4.826081 6.431671 6.480904 4.982323 16 17 18 19 20 16 C 0.000000 17 C 1.463609 0.000000 18 C 2.519279 1.402761 0.000000 19 C 3.784587 2.426469 1.386782 0.000000 20 C 4.274971 2.812085 2.412527 1.393133 0.000000 21 C 3.755148 2.430571 2.778851 2.404155 1.390897 22 C 2.469463 1.401747 2.403392 2.772087 2.408166 23 H 2.659757 2.148853 3.386783 3.856356 3.388848 24 H 4.612620 3.407753 3.862426 3.388983 2.149623 25 H 5.358218 3.895379 3.393920 2.152823 1.083297 26 H 4.657706 3.404166 2.141070 1.083712 2.149942 27 H 2.756914 2.158686 1.083081 2.134976 3.387058 28 H 1.083476 2.161444 3.447083 4.587412 4.818197 29 H 2.122150 3.465299 4.105797 5.475992 6.211272 30 H 2.128684 2.780860 2.783197 4.112623 5.125027 21 22 23 24 25 21 C 0.000000 22 C 1.388205 0.000000 23 H 2.143837 1.084295 0.000000 24 H 1.083590 2.143670 2.464160 0.000000 25 H 2.151613 3.391420 4.284764 2.481356 0.000000 26 H 3.387603 3.855765 4.940016 4.286848 2.479646 27 H 3.861794 3.391575 4.290699 4.945381 4.278589 28 H 4.006936 2.620360 2.347765 4.671469 5.880717 29 H 5.817041 4.547963 4.610620 6.677908 7.282472 30 H 5.127999 4.135972 4.625053 6.139163 6.133378 26 27 28 29 30 26 H 0.000000 27 H 2.449852 0.000000 28 H 5.544593 3.816082 0.000000 29 H 6.145777 3.817071 2.418856 0.000000 30 H 4.581735 2.186349 3.064931 1.836536 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.241219 -0.281921 1.451989 2 6 0 1.167214 0.672265 0.079843 3 7 0 0.485402 1.567731 -0.362607 4 8 0 -0.626104 2.075980 -0.296559 5 6 0 2.519235 0.178403 -0.027187 6 6 0 3.402152 0.747016 -0.961911 7 6 0 4.702493 0.280762 -1.067222 8 6 0 5.149487 -0.757515 -0.252708 9 6 0 4.281025 -1.326938 0.670635 10 6 0 2.975160 -0.866377 0.785536 11 1 0 2.309094 -1.317956 1.507280 12 1 0 4.619034 -2.135229 1.307685 13 1 0 6.166866 -1.118534 -0.339554 14 1 0 5.372012 0.729885 -1.790959 15 1 0 3.054484 1.552505 -1.595601 16 6 0 -1.429782 0.386188 1.306774 17 6 0 -2.568335 -0.053728 0.499108 18 6 0 -2.480864 -1.085912 -0.446769 19 6 0 -3.592763 -1.478668 -1.176556 20 6 0 -4.822712 -0.855109 -0.978523 21 6 0 -4.926877 0.169806 -0.044021 22 6 0 -3.811875 0.567000 0.681320 23 1 0 -3.897876 1.373026 1.401474 24 1 0 -5.877922 0.663244 0.117841 25 1 0 -5.689479 -1.164203 -1.550108 26 1 0 -3.500539 -2.272790 -1.908196 27 1 0 -1.533407 -1.580344 -0.622628 28 1 0 -1.618063 1.240285 1.946296 29 1 0 0.391729 -0.058132 2.300856 30 1 0 -0.118941 -1.265347 1.014499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954455 0.1953047 0.1894503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1038.7028735268 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.41D-06 NBF= 537 NBsUse= 535 1.00D-06 EigRej= 9.97D-07 NBFU= 535 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.990793 0.135309 0.003941 -0.002211 Ang= 15.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473420554 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070043 -0.000701706 -0.000011631 2 6 0.000942353 0.000578092 0.000295166 3 7 -0.000524594 0.000662551 0.000447059 4 8 -0.000435627 0.000008546 -0.000043570 5 6 -0.000180786 -0.001168156 -0.000103707 6 6 0.000081322 0.000199139 0.000078563 7 6 0.000068699 -0.000047274 0.000073971 8 6 -0.000081428 0.000020288 0.000040036 9 6 -0.000028063 0.000024232 -0.000039049 10 6 0.000206653 -0.000205597 0.000032289 11 1 0.000030280 0.000066218 -0.000212770 12 1 -0.000026691 0.000009495 -0.000053197 13 1 -0.000050236 -0.000001697 0.000031359 14 1 0.000018239 -0.000001962 0.000059682 15 1 0.000044401 0.000010785 0.000050026 16 6 -0.000210556 -0.000295748 -0.001044002 17 6 -0.000034147 -0.000003957 0.000438856 18 6 -0.000043726 0.000036613 -0.000175033 19 6 -0.000027220 -0.000050787 0.000093448 20 6 0.000018253 -0.000023278 -0.000093102 21 6 0.000014610 -0.000033154 -0.000060596 22 6 0.000089614 0.000097668 0.000170150 23 1 0.000031799 0.000036206 0.000040529 24 1 0.000081172 0.000000036 0.000038054 25 1 0.000021802 -0.000054431 -0.000014568 26 1 -0.000058255 -0.000051604 -0.000071190 27 1 0.000063830 -0.000067166 0.000223960 28 1 -0.000114381 -0.000048162 -0.000222952 29 1 0.000701528 0.000469440 0.000435719 30 1 -0.000668887 0.000535371 -0.000403499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168156 RMS 0.000298544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896914 RMS 0.000215925 Search for a saddle point. Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02358 0.00337 0.01287 0.01414 0.01796 Eigenvalues --- 0.01843 0.01981 0.02014 0.02057 0.02077 Eigenvalues --- 0.02086 0.02099 0.02124 0.02130 0.02132 Eigenvalues --- 0.02135 0.02143 0.02148 0.02151 0.02162 Eigenvalues --- 0.02163 0.02173 0.02215 0.02826 0.03890 Eigenvalues --- 0.04452 0.06306 0.07149 0.10056 0.12012 Eigenvalues --- 0.15894 0.15930 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.21633 0.22000 0.22000 0.22000 Eigenvalues --- 0.22014 0.22076 0.23471 0.23484 0.24421 Eigenvalues --- 0.24956 0.24980 0.25003 0.29327 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35244 0.35250 0.35262 0.35284 0.35345 Eigenvalues --- 0.35437 0.35873 0.36926 0.39276 0.41166 Eigenvalues --- 0.41339 0.41751 0.41817 0.44973 0.45016 Eigenvalues --- 0.45425 0.46310 0.46337 0.46364 0.46971 Eigenvalues --- 0.49258 0.51718 0.93302 0.96948 Eigenvectors required to have negative eigenvalues: R1 D43 A10 D17 D18 1 0.70287 0.27890 0.24080 -0.23937 -0.22511 D44 D15 D16 D12 D45 1 0.22145 -0.19913 -0.18486 0.17884 0.16268 RFO step: Lambda0=4.834270541D-06 Lambda=-6.62282280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15299103 RMS(Int)= 0.00250014 Iteration 2 RMS(Cart)= 0.00734109 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00004042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13023 0.00065 0.00000 -0.00845 -0.00845 4.12178 R2 2.59116 0.00008 0.00000 -0.00028 -0.00028 2.59088 R3 2.04517 0.00012 0.00000 0.00104 0.00104 2.04621 R4 2.04709 0.00004 0.00000 -0.00038 -0.00038 2.04670 R5 2.28531 -0.00090 0.00000 0.00075 0.00075 2.28606 R6 2.72757 -0.00018 0.00000 -0.00110 -0.00110 2.72647 R7 2.31299 -0.00037 0.00000 0.00061 0.00061 2.31359 R8 2.65678 0.00014 0.00000 0.00001 0.00001 2.65678 R9 2.64558 -0.00013 0.00000 -0.00092 -0.00092 2.64466 R10 2.61805 0.00006 0.00000 -0.00009 -0.00009 2.61796 R11 2.04514 0.00006 0.00000 0.00010 0.00010 2.04524 R12 2.63294 0.00018 0.00000 0.00035 0.00035 2.63328 R13 2.04734 0.00006 0.00000 0.00008 0.00008 2.04741 R14 2.62599 0.00018 0.00000 0.00043 0.00043 2.62642 R15 2.04662 0.00006 0.00000 0.00007 0.00007 2.04669 R16 2.62570 0.00009 0.00000 -0.00020 -0.00020 2.62550 R17 2.04704 0.00005 0.00000 0.00004 0.00004 2.04707 R18 2.04273 0.00022 0.00000 0.00121 0.00121 2.04393 R19 2.76582 0.00000 0.00000 -0.00276 -0.00276 2.76307 R20 2.04747 -0.00007 0.00000 -0.00131 -0.00131 2.04617 R21 2.65083 0.00011 0.00000 0.00026 0.00026 2.65109 R22 2.64892 0.00008 0.00000 0.00020 0.00020 2.64912 R23 2.62064 0.00010 0.00000 -0.00005 -0.00005 2.62059 R24 2.04673 0.00005 0.00000 0.00007 0.00007 2.04680 R25 2.63264 0.00011 0.00000 -0.00000 -0.00000 2.63264 R26 2.04792 0.00006 0.00000 0.00003 0.00003 2.04795 R27 2.62841 0.00008 0.00000 0.00020 0.00020 2.62861 R28 2.04713 0.00006 0.00000 0.00008 0.00008 2.04721 R29 2.62333 0.00013 0.00000 -0.00022 -0.00022 2.62310 R30 2.04769 0.00005 0.00000 -0.00000 -0.00000 2.04769 R31 2.04902 0.00004 0.00000 -0.00006 -0.00006 2.04896 A1 1.85394 0.00058 0.00000 -0.00317 -0.00316 1.85078 A2 1.59607 -0.00042 0.00000 0.01308 0.01309 1.60916 A3 1.64090 -0.00003 0.00000 -0.00714 -0.00713 1.63378 A4 2.08204 -0.00007 0.00000 -0.00733 -0.00733 2.07471 A5 2.09141 -0.00002 0.00000 0.00558 0.00556 2.09698 A6 2.02469 0.00002 0.00000 0.00069 0.00071 2.02540 A7 1.76160 0.00063 0.00000 0.00318 0.00292 1.76451 A8 2.09532 -0.00045 0.00000 0.00104 0.00077 2.09609 A9 2.42544 -0.00017 0.00000 -0.00260 -0.00286 2.42258 A10 2.49761 -0.00052 0.00000 -0.00810 -0.00810 2.48951 A11 2.09344 0.00012 0.00000 0.00243 0.00243 2.09588 A12 2.11455 -0.00026 0.00000 -0.00351 -0.00351 2.11104 A13 2.07519 0.00015 0.00000 0.00109 0.00108 2.07627 A14 2.09887 -0.00005 0.00000 -0.00065 -0.00065 2.09822 A15 2.08125 0.00005 0.00000 0.00049 0.00049 2.08174 A16 2.10307 0.00000 0.00000 0.00016 0.00016 2.10323 A17 2.10305 -0.00004 0.00000 -0.00012 -0.00013 2.10292 A18 2.08437 0.00000 0.00000 -0.00010 -0.00010 2.08427 A19 2.09577 0.00004 0.00000 0.00022 0.00022 2.09599 A20 2.08668 -0.00000 0.00000 0.00024 0.00024 2.08691 A21 2.09775 -0.00000 0.00000 -0.00008 -0.00008 2.09767 A22 2.09876 0.00000 0.00000 -0.00015 -0.00015 2.09861 A23 2.10190 0.00000 0.00000 -0.00023 -0.00023 2.10167 A24 2.09615 0.00003 0.00000 0.00031 0.00031 2.09646 A25 2.08514 -0.00003 0.00000 -0.00008 -0.00008 2.08505 A26 2.10068 -0.00005 0.00000 -0.00031 -0.00031 2.10037 A27 2.09290 -0.00000 0.00000 -0.00080 -0.00080 2.09210 A28 2.08961 0.00005 0.00000 0.00110 0.00110 2.09071 A29 2.19727 0.00020 0.00000 -0.00020 -0.00027 2.19700 A30 2.06260 -0.00010 0.00000 0.00086 0.00078 2.06338 A31 2.01249 -0.00008 0.00000 0.00251 0.00243 2.01492 A32 2.14689 0.00018 0.00000 -0.00060 -0.00061 2.14628 A33 2.07748 -0.00015 0.00000 0.00011 0.00010 2.07757 A34 2.05874 -0.00003 0.00000 0.00059 0.00058 2.05932 A35 2.10976 0.00002 0.00000 -0.00022 -0.00022 2.10953 A36 2.09433 0.00004 0.00000 -0.00031 -0.00031 2.09402 A37 2.07905 -0.00006 0.00000 0.00048 0.00048 2.07953 A38 2.10168 -0.00000 0.00000 -0.00042 -0.00042 2.10126 A39 2.08815 0.00001 0.00000 0.00039 0.00039 2.08854 A40 2.09334 -0.00001 0.00000 0.00002 0.00002 2.09336 A41 2.08454 -0.00001 0.00000 0.00063 0.00063 2.08518 A42 2.09865 -0.00000 0.00000 -0.00038 -0.00038 2.09828 A43 2.09998 0.00001 0.00000 -0.00026 -0.00026 2.09972 A44 2.09640 0.00001 0.00000 -0.00014 -0.00014 2.09626 A45 2.09629 -0.00000 0.00000 -0.00001 -0.00001 2.09628 A46 2.09048 -0.00001 0.00000 0.00014 0.00014 2.09063 A47 2.11522 0.00001 0.00000 -0.00046 -0.00046 2.11476 A48 2.07816 -0.00002 0.00000 -0.00002 -0.00002 2.07814 A49 2.08980 0.00000 0.00000 0.00048 0.00047 2.09027 D1 0.05706 0.00059 0.00000 0.11946 0.11941 0.17646 D2 -3.12033 0.00064 0.00000 0.15413 0.15417 -2.96616 D3 -2.05716 0.00070 0.00000 0.12325 0.12319 -1.93397 D4 1.04863 0.00075 0.00000 0.15792 0.15795 1.20659 D5 2.19799 0.00071 0.00000 0.12182 0.12179 2.31978 D6 -0.97940 0.00077 0.00000 0.15649 0.15655 -0.82284 D7 1.72864 -0.00014 0.00000 -0.07230 -0.07230 1.65634 D8 -1.57844 0.00004 0.00000 -0.04802 -0.04802 -1.62646 D9 -2.78912 -0.00032 0.00000 -0.06136 -0.06137 -2.85048 D10 0.18698 -0.00013 0.00000 -0.03708 -0.03709 0.14990 D11 -0.09579 -0.00048 0.00000 -0.06386 -0.06385 -0.15964 D12 2.88031 -0.00030 0.00000 -0.03957 -0.03957 2.84074 D13 0.01154 0.00002 0.00000 -0.03439 -0.03441 -0.02287 D14 -3.08284 -0.00004 0.00000 -0.08029 -0.08026 3.12008 D15 3.08191 0.00012 0.00000 -0.04047 -0.04043 3.04148 D16 -0.05767 0.00008 0.00000 -0.04424 -0.04421 -0.10188 D17 -0.11323 0.00021 0.00000 0.01162 0.01158 -0.10165 D18 3.03037 0.00018 0.00000 0.00784 0.00781 3.03818 D19 3.13810 -0.00000 0.00000 -0.00001 -0.00002 3.13808 D20 -0.00199 -0.00001 0.00000 -0.00030 -0.00030 -0.00229 D21 -0.00546 0.00003 0.00000 0.00368 0.00368 -0.00178 D22 3.13764 0.00002 0.00000 0.00339 0.00339 3.14103 D23 -3.13909 0.00002 0.00000 -0.00079 -0.00079 -3.13988 D24 0.00189 -0.00001 0.00000 -0.00409 -0.00409 -0.00220 D25 0.00449 -0.00002 0.00000 -0.00453 -0.00453 -0.00004 D26 -3.13771 -0.00005 0.00000 -0.00783 -0.00783 3.13765 D27 0.00313 -0.00002 0.00000 -0.00072 -0.00072 0.00241 D28 -3.13973 -0.00001 0.00000 -0.00075 -0.00075 -3.14049 D29 -3.13999 -0.00002 0.00000 -0.00043 -0.00043 -3.14042 D30 0.00033 -0.00000 0.00000 -0.00046 -0.00046 -0.00013 D31 0.00025 -0.00000 0.00000 -0.00144 -0.00144 -0.00119 D32 3.14101 0.00001 0.00000 -0.00097 -0.00097 3.14004 D33 -3.14007 -0.00001 0.00000 -0.00141 -0.00141 -3.14147 D34 0.00070 -0.00001 0.00000 -0.00094 -0.00094 -0.00025 D35 -0.00123 0.00001 0.00000 0.00059 0.00059 -0.00064 D36 3.14063 0.00002 0.00000 0.00215 0.00215 -3.14040 D37 3.14119 0.00001 0.00000 0.00012 0.00012 3.14132 D38 -0.00013 0.00001 0.00000 0.00169 0.00169 0.00156 D39 -0.00118 -0.00001 0.00000 0.00243 0.00243 0.00125 D40 3.14102 0.00002 0.00000 0.00573 0.00573 -3.13644 D41 3.14014 -0.00001 0.00000 0.00087 0.00087 3.14102 D42 -0.00084 0.00002 0.00000 0.00417 0.00417 0.00333 D43 -0.23573 0.00018 0.00000 0.00170 0.00171 -0.23402 D44 2.89257 0.00022 0.00000 0.01091 0.01092 2.90348 D45 3.06719 0.00000 0.00000 -0.02185 -0.02185 3.04534 D46 -0.08770 0.00004 0.00000 -0.01264 -0.01264 -0.10034 D47 3.12731 -0.00006 0.00000 0.00224 0.00224 3.12955 D48 -0.02579 -0.00010 0.00000 -0.00230 -0.00230 -0.02810 D49 -0.00112 -0.00010 0.00000 -0.00687 -0.00687 -0.00800 D50 3.12896 -0.00014 0.00000 -0.01142 -0.01142 3.11755 D51 -3.12210 0.00003 0.00000 -0.00362 -0.00362 -3.12572 D52 0.02213 0.00003 0.00000 -0.00113 -0.00113 0.02100 D53 0.00687 0.00007 0.00000 0.00512 0.00512 0.01199 D54 -3.13209 0.00007 0.00000 0.00760 0.00761 -3.12448 D55 -0.00401 0.00004 0.00000 0.00380 0.00380 -0.00020 D56 3.13259 0.00006 0.00000 0.00246 0.00246 3.13506 D57 -3.13419 0.00008 0.00000 0.00831 0.00831 -3.12588 D58 0.00241 0.00010 0.00000 0.00697 0.00697 0.00939 D59 0.00346 0.00003 0.00000 0.00122 0.00122 0.00469 D60 -3.14152 -0.00001 0.00000 -0.00053 -0.00053 3.14113 D61 -3.13312 0.00002 0.00000 0.00256 0.00256 -3.13056 D62 0.00508 -0.00002 0.00000 0.00081 0.00081 0.00589 D63 0.00223 -0.00006 0.00000 -0.00298 -0.00298 -0.00075 D64 3.14015 -0.00007 0.00000 -0.00522 -0.00522 3.13493 D65 -3.13597 -0.00001 0.00000 -0.00122 -0.00122 -3.13719 D66 0.00195 -0.00002 0.00000 -0.00346 -0.00346 -0.00151 D67 -0.00750 0.00001 0.00000 -0.00026 -0.00026 -0.00776 D68 3.13144 0.00000 0.00000 -0.00276 -0.00276 3.12868 D69 3.13775 0.00002 0.00000 0.00198 0.00198 3.13973 D70 -0.00649 0.00002 0.00000 -0.00053 -0.00053 -0.00702 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.586126 0.001800 NO RMS Displacement 0.155381 0.001200 NO Predicted change in Energy=-3.781171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020472 -0.002876 0.045556 2 6 0 0.008571 -0.031042 2.226493 3 7 0 1.194384 -0.036024 2.465807 4 8 0 2.295183 -0.047845 1.930071 5 6 0 -1.243618 -0.037018 2.943170 6 6 0 -1.254325 -0.176670 4.342085 7 6 0 -2.454841 -0.178596 5.033455 8 6 0 -3.663177 -0.045390 4.352320 9 6 0 -3.659428 0.091592 2.969251 10 6 0 -2.461115 0.097003 2.266174 11 1 0 -2.469777 0.209038 1.190424 12 1 0 -4.593548 0.196862 2.430918 13 1 0 -4.598968 -0.048980 4.897575 14 1 0 -2.447948 -0.286018 6.111539 15 1 0 -0.315719 -0.281196 4.870720 16 6 0 1.319336 -0.231433 -0.329214 17 6 0 1.895089 -1.529691 -0.676953 18 6 0 1.251647 -2.746977 -0.408032 19 6 0 1.831710 -3.953495 -0.769882 20 6 0 3.068958 -3.976868 -1.409792 21 6 0 3.722922 -2.779068 -1.679033 22 6 0 3.143933 -1.571950 -1.312398 23 1 0 3.664078 -0.642235 -1.514152 24 1 0 4.688510 -2.785536 -2.170728 25 1 0 3.519764 -4.921005 -1.690860 26 1 0 1.320279 -4.882648 -0.547214 27 1 0 0.296007 -2.752948 0.101733 28 1 0 1.958992 0.623891 -0.507211 29 1 0 -0.362063 1.009648 0.015010 30 1 0 -0.716400 -0.792348 -0.036834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.181152 0.000000 3 N 2.690126 1.209731 0.000000 4 O 2.954273 2.305807 1.224300 0.000000 5 C 3.161527 1.442788 2.484297 3.680978 0.000000 6 C 4.485028 2.468166 3.088103 4.293416 1.405909 7 C 5.571103 3.737540 4.464301 5.675457 2.419999 8 C 5.667389 4.242768 5.211038 6.431902 2.800007 9 C 4.700913 3.744455 4.881520 6.046217 2.419372 10 C 3.331575 2.473321 3.663362 4.770358 1.399495 11 H 2.748994 2.696902 3.887509 4.828862 2.153167 12 H 5.197983 4.612291 5.792720 6.911248 3.396930 13 H 6.699510 5.325825 6.283040 7.505691 3.883068 14 H 6.555105 4.603593 5.159500 6.327613 3.398672 15 H 4.844862 2.675757 2.850286 3.939375 2.153152 16 C 1.371036 2.879219 2.804628 2.467863 4.161133 17 C 2.523365 3.772917 3.549502 3.025313 5.018450 18 C 3.041649 3.982746 3.951139 3.720351 4.980038 19 C 4.421868 5.261915 5.120786 4.770604 6.211537 20 C 5.215738 6.177223 5.836484 5.214464 7.284848 21 C 4.938582 6.049892 5.576512 4.745909 7.317794 22 C 3.749939 4.972790 4.520469 3.681966 6.302101 23 H 4.014640 5.265806 4.723023 3.753644 6.657288 24 H 5.869045 6.987462 6.423876 5.480832 8.300388 25 H 6.280779 7.182331 6.822632 6.193418 8.247264 26 H 5.084590 5.740394 5.708232 5.519303 6.498960 27 H 2.764411 3.464967 3.711819 3.828460 4.221431 28 H 2.110982 3.421435 3.139896 2.550411 4.753802 29 H 1.082807 2.472057 3.085832 3.441905 3.232147 30 H 1.083068 2.495560 3.238261 3.673233 3.119120 6 7 8 9 10 6 C 0.000000 7 C 1.385364 0.000000 8 C 2.412448 1.393472 0.000000 9 C 2.782294 2.405197 1.389842 0.000000 10 C 2.416742 2.780978 2.411895 1.389353 0.000000 11 H 3.399862 3.862561 3.389178 2.143196 1.081603 12 H 3.865552 3.389430 2.148503 1.083265 2.141117 13 H 3.392861 2.152335 1.083060 2.149635 3.393523 14 H 2.137208 1.083444 2.151635 3.388842 3.864415 15 H 1.082295 2.147755 3.395558 3.864576 3.395499 16 C 5.333645 6.557852 6.839358 5.980996 4.597360 17 C 6.077846 7.304526 7.641404 6.839300 5.503148 18 C 5.953990 7.067136 7.356292 6.601680 5.387412 19 C 7.065425 8.142672 8.467823 7.777947 6.637207 20 C 8.137345 9.298100 9.694334 8.999976 7.790434 21 C 8.234035 9.486026 9.919913 9.184026 7.879007 22 C 7.298264 8.576570 8.986443 8.208874 6.856248 23 H 7.661785 8.973699 9.405338 8.618187 7.235698 24 H 9.194575 10.474915 10.945740 10.216913 8.894507 25 H 9.038643 10.168715 10.577632 9.918849 8.752682 26 H 7.258104 8.217269 8.499373 7.868042 6.856459 27 H 5.198204 6.206153 6.408861 5.653277 4.517604 28 H 5.872135 7.129157 7.461351 6.628407 5.244675 29 H 4.574611 5.565648 5.551822 4.521392 3.210402 30 H 4.454588 5.395063 5.339112 4.298757 3.023049 11 12 13 14 15 11 H 0.000000 12 H 2.459548 0.000000 13 H 4.282873 2.478884 0.000000 14 H 4.946001 4.287626 2.481286 0.000000 15 H 4.292420 4.947827 4.289623 2.466993 0.000000 16 C 4.106177 6.539416 7.898034 7.461816 5.451164 17 C 5.055920 7.398801 8.685657 8.154281 6.101072 18 C 5.014188 7.133872 8.346158 7.889748 6.033402 19 C 6.298593 8.291835 9.419073 8.894932 7.064958 20 C 7.413536 9.533366 10.677466 10.031403 8.034853 21 C 7.450643 9.742255 10.952580 10.246362 8.090071 22 C 6.399201 8.775518 10.041699 9.382834 7.201818 23 H 6.757482 9.189997 10.475692 9.779310 7.532311 24 H 8.456115 10.780836 11.987781 11.214836 8.994221 25 H 8.396055 10.440663 11.535073 10.861589 8.904667 26 H 6.580971 8.345301 9.383367 8.925667 7.294098 27 H 4.196209 6.167189 7.366975 7.052148 5.406200 28 H 4.761098 7.193798 8.524746 8.003555 5.908945 29 H 2.542643 4.939909 6.550687 6.572467 5.024574 30 H 2.362893 4.701129 6.322604 6.407583 4.950344 16 17 18 19 20 16 C 0.000000 17 C 1.462151 0.000000 18 C 2.517689 1.402897 0.000000 19 C 3.782917 2.426413 1.386757 0.000000 20 C 4.272834 2.811352 2.412214 1.393131 0.000000 21 C 3.753622 2.430243 2.779149 2.404686 1.391001 22 C 2.468357 1.401852 2.404020 2.772726 2.408057 23 H 2.659069 2.148907 3.387221 3.856936 3.388929 24 H 4.611501 3.407596 3.862720 3.389366 2.149707 25 H 5.356122 3.894687 3.393582 2.152627 1.083337 26 H 4.656321 3.404344 2.141302 1.083728 2.149967 27 H 2.755168 2.158650 1.083118 2.135278 3.387026 28 H 1.082784 2.161206 3.445711 4.586683 4.818056 29 H 2.117989 3.467245 4.110385 5.482836 6.218305 30 H 2.131745 2.788064 2.798495 4.125903 5.133724 21 22 23 24 25 21 C 0.000000 22 C 1.388086 0.000000 23 H 2.143993 1.084263 0.000000 24 H 1.083589 2.143651 2.464608 0.000000 25 H 2.151582 3.391261 4.284848 2.481222 0.000000 26 H 3.388031 3.856416 4.940594 4.287033 2.479341 27 H 3.862066 3.391932 4.290698 4.945626 4.278606 28 H 4.008085 2.621856 2.350388 4.673516 5.880723 29 H 5.823337 4.551776 4.612685 6.684995 7.290488 30 H 5.133367 4.139688 4.625320 6.143236 6.142206 26 27 28 29 30 26 H 0.000000 27 H 2.450692 0.000000 28 H 5.543603 3.813053 0.000000 29 H 6.153498 3.820694 2.410149 0.000000 30 H 4.597729 2.210909 3.063447 1.837236 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.253570 0.204697 1.583352 2 6 0 1.139034 0.790742 0.010257 3 7 0 0.473661 1.594106 -0.602388 4 8 0 -0.630916 2.121255 -0.632984 5 6 0 2.457433 0.207130 -0.043213 6 6 0 3.311188 0.492461 -1.123151 7 6 0 4.579212 -0.063092 -1.175215 8 6 0 5.021574 -0.911393 -0.162068 9 6 0 4.181826 -1.198549 0.907522 10 6 0 2.909028 -0.645124 0.970843 11 1 0 2.265725 -0.871692 1.810303 12 1 0 4.517059 -1.855981 1.700532 13 1 0 6.013323 -1.344179 -0.208424 14 1 0 5.226804 0.166394 -2.012957 15 1 0 2.966921 1.150503 -1.910439 16 6 0 -1.465845 0.742662 1.235899 17 6 0 -2.528996 0.057208 0.502585 18 6 0 -2.330640 -1.156036 -0.173296 19 6 0 -3.374378 -1.775880 -0.843743 20 6 0 -4.643465 -1.201375 -0.857080 21 6 0 -4.855941 0.004133 -0.196406 22 6 0 -3.809679 0.626430 0.470575 23 1 0 -3.978622 1.571989 0.973569 24 1 0 -5.837418 0.463249 -0.205357 25 1 0 -5.456743 -1.687773 -1.382071 26 1 0 -3.197875 -2.709704 -1.364593 27 1 0 -1.348721 -1.612931 -0.188326 28 1 0 -1.727369 1.715206 1.633624 29 1 0 0.336917 0.695815 2.346635 30 1 0 -0.068994 -0.853773 1.446941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1833619 0.2041163 0.1965736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1042.2764987059 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.27D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.993953 0.109723 0.002291 -0.003478 Ang= 12.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473753522 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374297 -0.000025397 0.000198901 2 6 0.000243421 -0.000097607 0.000356486 3 7 -0.000115365 0.000067174 -0.000096647 4 8 0.000402452 -0.000058196 0.000140779 5 6 0.000011424 0.000093966 -0.000201313 6 6 0.000047031 -0.000057296 -0.000018639 7 6 -0.000029394 -0.000005453 0.000038095 8 6 -0.000066262 -0.000035524 -0.000038328 9 6 -0.000147855 0.000014162 0.000063157 10 6 -0.000237208 0.000064952 -0.000186411 11 1 -0.000099501 0.000016640 0.000268006 12 1 -0.000054956 0.000007682 0.000006122 13 1 -0.000026490 0.000010389 0.000022411 14 1 -0.000021343 0.000000136 0.000033777 15 1 0.000029547 -0.000018513 -0.000011711 16 6 0.000227823 0.000188093 -0.000266801 17 6 0.000188714 0.000046338 0.000426259 18 6 -0.000175589 0.000057667 -0.000104889 19 6 0.000050008 -0.000112523 0.000037835 20 6 -0.000051169 -0.000102025 -0.000136021 21 6 0.000096145 0.000060079 -0.000007285 22 6 0.000188736 -0.000091710 0.000053536 23 1 -0.000033632 0.000033118 -0.000080248 24 1 0.000030195 -0.000008869 -0.000037586 25 1 0.000034657 -0.000037574 0.000017507 26 1 -0.000026249 -0.000030464 -0.000016541 27 1 -0.000050784 0.000009782 -0.000022134 28 1 -0.000028605 0.000055107 -0.000368797 29 1 0.000008561 -0.000093409 -0.000027409 30 1 -0.000020015 0.000049276 -0.000042109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426259 RMS 0.000131995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700102 RMS 0.000156063 Search for a saddle point. Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01774 0.00347 0.00774 0.01350 0.01629 Eigenvalues --- 0.01843 0.01975 0.02012 0.02062 0.02078 Eigenvalues --- 0.02088 0.02097 0.02117 0.02130 0.02131 Eigenvalues --- 0.02134 0.02140 0.02150 0.02151 0.02162 Eigenvalues --- 0.02163 0.02173 0.02182 0.02841 0.03848 Eigenvalues --- 0.04295 0.06290 0.07139 0.10046 0.12003 Eigenvalues --- 0.15883 0.15932 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.21554 0.22000 0.22000 0.22001 Eigenvalues --- 0.22013 0.22067 0.23471 0.23485 0.24367 Eigenvalues --- 0.24985 0.25001 0.25022 0.30182 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35244 0.35250 0.35263 0.35284 0.35346 Eigenvalues --- 0.35438 0.35848 0.36879 0.39285 0.41167 Eigenvalues --- 0.41340 0.41751 0.41819 0.44973 0.45016 Eigenvalues --- 0.45425 0.46308 0.46337 0.46362 0.46971 Eigenvalues --- 0.49572 0.51665 0.93314 0.96956 Eigenvectors required to have negative eigenvalues: R1 D43 A10 D17 D18 1 0.68003 0.25821 0.25459 -0.25294 -0.23972 D15 D44 D16 D12 D45 1 -0.22963 0.22160 -0.21641 0.18051 0.14252 RFO step: Lambda0=1.344805302D-05 Lambda=-2.01169567D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00841723 RMS(Int)= 0.00001927 Iteration 2 RMS(Cart)= 0.00004692 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12178 0.00037 0.00000 -0.01636 -0.01636 4.10542 R2 2.59088 0.00055 0.00000 0.00285 0.00285 2.59373 R3 2.04621 -0.00009 0.00000 -0.00006 -0.00006 2.04615 R4 2.04670 -0.00002 0.00000 0.00010 0.00010 2.04680 R5 2.28606 0.00029 0.00000 0.00129 0.00129 2.28735 R6 2.72647 0.00050 0.00000 0.00141 0.00141 2.72788 R7 2.31359 0.00030 0.00000 0.00078 0.00078 2.31437 R8 2.65678 0.00008 0.00000 0.00033 0.00033 2.65712 R9 2.64466 0.00046 0.00000 0.00121 0.00121 2.64587 R10 2.61796 0.00015 0.00000 0.00040 0.00040 2.61836 R11 2.04524 0.00002 0.00000 0.00016 0.00016 2.04540 R12 2.63328 0.00004 0.00000 0.00016 0.00016 2.63344 R13 2.04741 0.00003 0.00000 0.00020 0.00020 2.04761 R14 2.62642 -0.00005 0.00000 0.00002 0.00002 2.62644 R15 2.04669 0.00003 0.00000 0.00020 0.00020 2.04689 R16 2.62550 0.00021 0.00000 0.00056 0.00056 2.62606 R17 2.04707 0.00005 0.00000 0.00023 0.00023 2.04731 R18 2.04393 -0.00026 0.00000 -0.00065 -0.00065 2.04329 R19 2.76307 0.00023 0.00000 0.00073 0.00073 2.76379 R20 2.04617 0.00009 0.00000 0.00032 0.00032 2.04649 R21 2.65109 0.00012 0.00000 0.00034 0.00034 2.65143 R22 2.64912 0.00023 0.00000 0.00061 0.00061 2.64973 R23 2.62059 0.00020 0.00000 0.00055 0.00055 2.62114 R24 2.04680 0.00003 0.00000 0.00023 0.00023 2.04703 R25 2.63264 0.00010 0.00000 0.00030 0.00030 2.63294 R26 2.04795 0.00004 0.00000 0.00020 0.00020 2.04815 R27 2.62861 0.00013 0.00000 0.00040 0.00040 2.62901 R28 2.04721 0.00004 0.00000 0.00022 0.00022 2.04743 R29 2.62310 0.00010 0.00000 0.00033 0.00033 2.62343 R30 2.04769 0.00004 0.00000 0.00023 0.00023 2.04792 R31 2.04896 0.00003 0.00000 0.00020 0.00020 2.04916 A1 1.85078 0.00052 0.00000 0.00307 0.00307 1.85385 A2 1.60916 -0.00007 0.00000 0.00296 0.00297 1.61213 A3 1.63378 -0.00027 0.00000 0.00225 0.00225 1.63602 A4 2.07471 -0.00011 0.00000 -0.00114 -0.00116 2.07355 A5 2.09698 0.00003 0.00000 -0.00091 -0.00092 2.09606 A6 2.02540 -0.00000 0.00000 -0.00162 -0.00163 2.02377 A7 1.76451 0.00039 0.00000 0.00219 0.00219 1.76670 A8 2.09609 -0.00011 0.00000 0.00080 0.00080 2.09689 A9 2.42258 -0.00028 0.00000 -0.00299 -0.00299 2.41959 A10 2.48951 0.00070 0.00000 -0.00411 -0.00411 2.48541 A11 2.09588 -0.00039 0.00000 -0.00158 -0.00158 2.09429 A12 2.11104 0.00066 0.00000 0.00265 0.00265 2.11369 A13 2.07627 -0.00027 0.00000 -0.00107 -0.00107 2.07520 A14 2.09822 0.00013 0.00000 0.00059 0.00059 2.09881 A15 2.08174 -0.00009 0.00000 -0.00056 -0.00056 2.08117 A16 2.10323 -0.00004 0.00000 -0.00002 -0.00003 2.10320 A17 2.10292 0.00007 0.00000 0.00018 0.00017 2.10310 A18 2.08427 -0.00001 0.00000 0.00004 0.00004 2.08432 A19 2.09599 -0.00006 0.00000 -0.00022 -0.00022 2.09577 A20 2.08691 -0.00002 0.00000 -0.00022 -0.00022 2.08669 A21 2.09767 0.00001 0.00000 0.00010 0.00010 2.09777 A22 2.09861 0.00002 0.00000 0.00012 0.00012 2.09873 A23 2.10167 0.00001 0.00000 0.00006 0.00006 2.10173 A24 2.09646 -0.00004 0.00000 -0.00022 -0.00022 2.09624 A25 2.08505 0.00003 0.00000 0.00016 0.00016 2.08522 A26 2.10037 0.00009 0.00000 0.00048 0.00048 2.10084 A27 2.09210 0.00006 0.00000 0.00041 0.00041 2.09251 A28 2.09071 -0.00015 0.00000 -0.00089 -0.00089 2.08982 A29 2.19700 0.00001 0.00000 -0.00107 -0.00108 2.19592 A30 2.06338 0.00004 0.00000 0.00035 0.00034 2.06372 A31 2.01492 -0.00006 0.00000 -0.00031 -0.00032 2.01460 A32 2.14628 -0.00005 0.00000 -0.00059 -0.00060 2.14568 A33 2.07757 0.00013 0.00000 0.00076 0.00076 2.07833 A34 2.05932 -0.00008 0.00000 -0.00019 -0.00019 2.05913 A35 2.10953 0.00002 0.00000 0.00001 0.00001 2.10955 A36 2.09402 -0.00002 0.00000 -0.00033 -0.00033 2.09369 A37 2.07953 0.00000 0.00000 0.00032 0.00031 2.07984 A38 2.10126 0.00003 0.00000 0.00012 0.00012 2.10138 A39 2.08854 -0.00001 0.00000 -0.00009 -0.00009 2.08845 A40 2.09336 -0.00002 0.00000 -0.00002 -0.00002 2.09334 A41 2.08518 -0.00002 0.00000 -0.00009 -0.00009 2.08508 A42 2.09828 0.00001 0.00000 0.00007 0.00007 2.09835 A43 2.09972 0.00001 0.00000 0.00002 0.00002 2.09974 A44 2.09626 -0.00000 0.00000 -0.00001 -0.00001 2.09625 A45 2.09628 -0.00001 0.00000 -0.00002 -0.00002 2.09626 A46 2.09063 0.00001 0.00000 0.00004 0.00004 2.09067 A47 2.11476 0.00006 0.00000 0.00016 0.00016 2.11492 A48 2.07814 -0.00004 0.00000 -0.00011 -0.00011 2.07803 A49 2.09027 -0.00002 0.00000 -0.00004 -0.00004 2.09024 D1 0.17646 -0.00012 0.00000 -0.00561 -0.00561 0.17085 D2 -2.96616 -0.00007 0.00000 -0.00224 -0.00223 -2.96840 D3 -1.93397 -0.00008 0.00000 -0.00612 -0.00613 -1.94010 D4 1.20659 -0.00004 0.00000 -0.00275 -0.00275 1.20384 D5 2.31978 -0.00006 0.00000 -0.00492 -0.00493 2.31486 D6 -0.82284 -0.00001 0.00000 -0.00155 -0.00155 -0.82439 D7 1.65634 -0.00011 0.00000 0.00119 0.00119 1.65753 D8 -1.62646 -0.00017 0.00000 -0.00801 -0.00801 -1.63447 D9 -2.85048 0.00008 0.00000 0.00623 0.00622 -2.84426 D10 0.14990 0.00001 0.00000 -0.00296 -0.00297 0.14693 D11 -0.15964 -0.00014 0.00000 -0.00325 -0.00325 -0.16288 D12 2.84074 -0.00020 0.00000 -0.01244 -0.01244 2.82830 D13 -0.02287 -0.00001 0.00000 0.00185 0.00185 -0.02102 D14 3.12008 -0.00007 0.00000 -0.00258 -0.00258 3.11750 D15 3.04148 -0.00016 0.00000 0.00563 0.00564 3.04712 D16 -0.10188 -0.00015 0.00000 0.00574 0.00574 -0.09614 D17 -0.10165 -0.00009 0.00000 0.01066 0.01066 -0.09099 D18 3.03818 -0.00008 0.00000 0.01076 0.01076 3.04894 D19 3.13808 0.00002 0.00000 0.00129 0.00129 3.13937 D20 -0.00229 0.00000 0.00000 0.00029 0.00029 -0.00200 D21 -0.00178 0.00001 0.00000 0.00118 0.00118 -0.00060 D22 3.14103 -0.00001 0.00000 0.00018 0.00018 3.14122 D23 -3.13988 -0.00001 0.00000 -0.00079 -0.00079 -3.14067 D24 -0.00220 -0.00003 0.00000 -0.00177 -0.00177 -0.00398 D25 -0.00004 -0.00000 0.00000 -0.00068 -0.00068 -0.00072 D26 3.13765 -0.00002 0.00000 -0.00167 -0.00167 3.13597 D27 0.00241 -0.00000 0.00000 -0.00071 -0.00071 0.00170 D28 -3.14049 -0.00000 0.00000 -0.00047 -0.00047 -3.14095 D29 -3.14042 0.00001 0.00000 0.00030 0.00030 -3.14012 D30 -0.00013 0.00001 0.00000 0.00054 0.00054 0.00042 D31 -0.00119 -0.00001 0.00000 -0.00027 -0.00027 -0.00146 D32 3.14004 0.00001 0.00000 0.00046 0.00046 3.14050 D33 -3.14147 -0.00001 0.00000 -0.00052 -0.00052 3.14119 D34 -0.00025 0.00001 0.00000 0.00021 0.00021 -0.00003 D35 -0.00064 0.00001 0.00000 0.00078 0.00078 0.00013 D36 -3.14040 0.00001 0.00000 0.00073 0.00073 -3.13967 D37 3.14132 -0.00000 0.00000 0.00004 0.00004 3.14136 D38 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D39 0.00125 -0.00001 0.00000 -0.00029 -0.00029 0.00096 D40 -3.13644 0.00001 0.00000 0.00069 0.00069 -3.13575 D41 3.14102 -0.00001 0.00000 -0.00025 -0.00025 3.14077 D42 0.00333 0.00001 0.00000 0.00074 0.00074 0.00407 D43 -0.23402 0.00015 0.00000 -0.00330 -0.00330 -0.23732 D44 2.90348 0.00004 0.00000 -0.00911 -0.00911 2.89437 D45 3.04534 0.00020 0.00000 0.00562 0.00562 3.05096 D46 -0.10034 0.00009 0.00000 -0.00019 -0.00020 -0.10054 D47 3.12955 -0.00008 0.00000 -0.00535 -0.00534 3.12420 D48 -0.02810 -0.00005 0.00000 -0.00541 -0.00541 -0.03351 D49 -0.00800 0.00002 0.00000 0.00041 0.00041 -0.00759 D50 3.11755 0.00006 0.00000 0.00034 0.00034 3.11788 D51 -3.12572 0.00009 0.00000 0.00522 0.00522 -3.12050 D52 0.02100 0.00003 0.00000 0.00209 0.00210 0.02309 D53 0.01199 -0.00002 0.00000 -0.00031 -0.00031 0.01168 D54 -3.12448 -0.00008 0.00000 -0.00343 -0.00343 -3.12791 D55 -0.00020 -0.00002 0.00000 -0.00082 -0.00082 -0.00103 D56 3.13506 0.00001 0.00000 0.00064 0.00064 3.13570 D57 -3.12588 -0.00006 0.00000 -0.00075 -0.00075 -3.12663 D58 0.00939 -0.00002 0.00000 0.00072 0.00072 0.01010 D59 0.00469 0.00002 0.00000 0.00112 0.00112 0.00581 D60 3.14113 0.00000 0.00000 0.00008 0.00008 3.14121 D61 -3.13056 -0.00002 0.00000 -0.00035 -0.00035 -3.13091 D62 0.00589 -0.00003 0.00000 -0.00139 -0.00139 0.00450 D63 -0.00075 -0.00001 0.00000 -0.00102 -0.00102 -0.00177 D64 3.13493 0.00002 0.00000 0.00032 0.00032 3.13524 D65 -3.13719 0.00000 0.00000 0.00003 0.00003 -3.13716 D66 -0.00151 0.00003 0.00000 0.00136 0.00136 -0.00015 D67 -0.00776 0.00001 0.00000 0.00062 0.00062 -0.00714 D68 3.12868 0.00007 0.00000 0.00376 0.00376 3.13244 D69 3.13973 -0.00002 0.00000 -0.00071 -0.00071 3.13902 D70 -0.00702 0.00004 0.00000 0.00244 0.00244 -0.00459 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.036675 0.001800 NO RMS Displacement 0.008409 0.001200 NO Predicted change in Energy=-3.334963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026311 -0.003427 0.055067 2 6 0 0.008018 -0.031996 2.227295 3 7 0 1.193225 -0.042884 2.472777 4 8 0 2.294865 -0.058638 1.937926 5 6 0 -1.246362 -0.036266 2.941648 6 6 0 -1.257710 -0.169566 4.341355 7 6 0 -2.458500 -0.171692 5.032675 8 6 0 -3.667253 -0.044096 4.351034 9 6 0 -3.663557 0.087791 2.967460 10 6 0 -2.464942 0.092753 2.264307 11 1 0 -2.474638 0.201470 1.188570 12 1 0 -4.598018 0.189365 2.428760 13 1 0 -4.603138 -0.047397 4.896339 14 1 0 -2.451532 -0.274644 6.111299 15 1 0 -0.318885 -0.270027 4.870557 16 6 0 1.326760 -0.230958 -0.320352 17 6 0 1.901888 -1.529332 -0.670303 18 6 0 1.258746 -2.746571 -0.399519 19 6 0 1.834485 -3.953227 -0.768860 20 6 0 3.066480 -3.976814 -1.419163 21 6 0 3.720351 -2.779100 -1.690107 22 6 0 3.145853 -1.571949 -1.315925 23 1 0 3.664362 -0.642201 -1.522242 24 1 0 4.681786 -2.785670 -2.190135 25 1 0 3.513796 -4.920986 -1.706081 26 1 0 1.323060 -4.882247 -0.545106 27 1 0 0.306930 -2.752172 0.117611 28 1 0 1.964020 0.624926 -0.505165 29 1 0 -0.357294 1.008528 0.020402 30 1 0 -0.710200 -0.792795 -0.032124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172493 0.000000 3 N 2.684877 1.210411 0.000000 4 O 2.948651 2.305237 1.224714 0.000000 5 C 3.154857 1.443532 2.484244 3.680795 0.000000 6 C 4.477564 2.467842 3.084593 4.290638 1.406086 7 C 5.565894 3.738098 4.461475 5.673159 2.420746 8 C 5.665633 4.244764 5.210767 6.431964 2.801275 9 C 4.701646 3.747352 4.883658 6.048485 2.420514 10 C 3.331116 2.476380 3.666611 4.773385 1.400133 11 H 2.753462 2.701302 3.893855 4.835013 2.153709 12 H 5.201538 4.615750 5.796065 6.914785 3.398170 13 H 6.698629 5.327925 6.282634 7.505650 3.884441 14 H 6.549138 4.603667 5.155271 6.323923 3.399404 15 H 4.835202 2.674015 2.843839 3.934044 2.153033 16 C 1.372544 2.875617 2.802637 2.463076 4.159268 17 C 2.524349 3.771582 3.548335 3.019972 5.018656 18 C 3.041444 3.979119 3.945161 3.709740 4.978425 19 C 4.421455 5.262031 5.119590 4.765129 6.213056 20 C 5.215725 6.181621 5.842267 5.217043 7.290075 21 C 4.939223 6.055909 5.585950 4.753477 7.324242 22 C 3.751190 4.977136 4.528251 3.688067 6.306886 23 H 4.016386 5.272593 4.735597 3.766806 6.663984 24 H 5.869860 6.995750 6.437055 5.493176 8.308872 25 H 6.280652 7.187778 6.829625 6.197339 8.253544 26 H 5.083764 5.739380 5.704727 5.511539 6.499455 27 H 2.763740 3.455354 3.697643 3.810585 4.214741 28 H 2.112677 3.424008 3.147734 2.558400 4.756495 29 H 1.082777 2.467088 3.086052 3.442338 3.227339 30 H 1.083121 2.489905 3.234179 3.667492 3.114984 6 7 8 9 10 6 C 0.000000 7 C 1.385577 0.000000 8 C 2.412827 1.393557 0.000000 9 C 2.782430 2.405121 1.389850 0.000000 10 C 2.416681 2.780977 2.412199 1.389649 0.000000 11 H 3.399799 3.862208 3.388777 2.142638 1.081260 12 H 3.865812 3.389436 2.148479 1.083389 2.141586 13 H 3.393349 2.152559 1.083166 2.149805 3.393982 14 H 2.137511 1.083549 2.151666 3.388818 3.864519 15 H 1.082378 2.148000 3.395957 3.864796 3.395543 16 C 5.330551 6.556417 6.840828 5.984528 4.600245 17 C 6.078547 7.306170 7.644284 6.842702 5.505661 18 C 5.953939 7.068001 7.357757 6.602970 5.387354 19 C 7.070506 8.147854 8.471348 7.779356 6.637404 20 C 8.147228 9.307554 9.700753 9.003159 7.792686 21 C 8.244349 9.495923 9.927352 9.188802 7.883069 22 C 7.304989 8.583368 8.992618 8.214024 6.860781 23 H 7.670199 8.982080 9.413059 8.624889 7.241994 24 H 9.207713 10.487399 10.954888 10.222637 8.899612 25 H 9.050677 10.180125 10.584903 9.921907 8.754820 26 H 7.262730 8.221993 8.501948 7.868020 6.855100 27 H 5.192106 6.201962 6.407002 5.652591 4.514995 28 H 5.873629 7.131686 7.466022 6.634550 5.250608 29 H 4.568292 5.561553 5.551416 4.523747 3.211843 30 H 4.451461 5.393933 5.340111 4.300611 3.022733 11 12 13 14 15 11 H 0.000000 12 H 2.459056 0.000000 13 H 4.282522 2.478917 0.000000 14 H 4.945754 4.287634 2.481366 0.000000 15 H 4.292623 4.948171 4.290111 2.467316 0.000000 16 C 4.112720 6.545019 7.900079 7.459460 5.445660 17 C 5.060144 7.403167 8.689015 8.155773 6.100722 18 C 5.015090 7.135864 8.348253 7.890966 6.032900 19 C 6.297744 8.292342 9.423002 8.901601 7.071491 20 C 7.413657 9.534573 10.684049 10.043027 8.047456 21 C 7.453084 9.745363 10.960106 10.257991 8.102665 22 C 6.403704 8.780229 10.048051 9.390282 7.209159 23 H 6.763698 9.196132 10.483488 9.788269 7.541396 24 H 8.458904 10.784238 11.996919 11.229573 9.010469 25 H 8.395231 10.440983 11.542462 10.875894 8.920372 26 H 6.578170 8.344117 9.386422 8.932261 7.300546 27 H 4.196197 6.168675 7.366193 7.047805 5.398443 28 H 4.769668 7.201247 8.529702 8.005244 5.908552 29 H 2.549334 4.945195 6.551101 6.567450 5.015993 30 H 2.364719 4.704861 6.324581 6.406432 4.945978 16 17 18 19 20 16 C 0.000000 17 C 1.462536 0.000000 18 C 2.517777 1.403077 0.000000 19 C 3.783415 2.426834 1.387050 0.000000 20 C 4.273810 2.811981 2.412690 1.393292 0.000000 21 C 3.754801 2.430787 2.779599 2.404945 1.391214 22 C 2.469519 1.402175 2.404310 2.772985 2.408388 23 H 2.660459 2.149213 3.387605 3.857321 3.389355 24 H 4.612900 3.408242 3.863294 3.389740 2.149985 25 H 5.357213 3.895434 3.394177 2.152912 1.083455 26 H 4.656718 3.404814 2.141599 1.083837 2.150186 27 H 2.754702 2.158712 1.083240 2.135835 3.387704 28 H 1.082955 2.161471 3.446093 4.587569 4.819421 29 H 2.118602 3.467233 4.109584 5.481408 6.216768 30 H 2.132590 2.787967 2.798029 4.123897 5.130805 21 22 23 24 25 21 C 0.000000 22 C 1.388262 0.000000 23 H 2.144213 1.084366 0.000000 24 H 1.083711 2.143934 2.464891 0.000000 25 H 2.151882 3.391703 4.285378 2.481549 0.000000 26 H 3.388401 3.856788 4.941101 4.287517 2.479655 27 H 3.862643 3.392261 4.291089 4.946330 4.279439 28 H 4.009511 2.623037 2.351855 4.675205 5.882274 29 H 5.822297 4.551557 4.612849 6.683916 7.288704 30 H 5.130701 4.138160 4.623843 6.140202 6.138912 26 27 28 29 30 26 H 0.000000 27 H 2.451313 0.000000 28 H 5.544491 3.812950 0.000000 29 H 6.151798 3.820144 2.410781 0.000000 30 H 4.595750 2.212720 3.063519 1.836318 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.251834 0.202443 1.576294 2 6 0 1.139197 0.790119 0.014437 3 7 0 0.475993 1.593709 -0.601597 4 8 0 -0.630005 2.118814 -0.632563 5 6 0 2.458261 0.206146 -0.038790 6 6 0 3.314964 0.501676 -1.113871 7 6 0 4.583129 -0.053787 -1.169003 8 6 0 5.023761 -0.911828 -0.163215 9 6 0 4.182156 -1.208567 0.902303 10 6 0 2.908897 -0.655782 0.968374 11 1 0 2.265314 -0.889879 1.805108 12 1 0 4.516301 -1.873121 1.689989 13 1 0 6.015747 -1.344092 -0.211804 14 1 0 5.232410 0.183613 -2.003362 15 1 0 2.972123 1.167058 -1.895708 16 6 0 -1.465368 0.743644 1.232327 17 6 0 -2.529564 0.060828 0.497303 18 6 0 -2.330165 -1.148072 -0.186382 19 6 0 -3.375781 -1.769443 -0.853085 20 6 0 -4.648029 -1.201424 -0.854016 21 6 0 -4.861603 -0.000033 -0.185792 22 6 0 -3.813580 0.623854 0.477294 23 1 0 -3.984338 1.564437 0.989148 24 1 0 -5.845632 0.453967 -0.184789 25 1 0 -5.462671 -1.689025 -1.376012 26 1 0 -3.198510 -2.700091 -1.379556 27 1 0 -1.345999 -1.600013 -0.210382 28 1 0 -1.729460 1.711019 1.641269 29 1 0 0.336610 0.687351 2.345063 30 1 0 -0.070442 -0.856343 1.437660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1864262 0.2039444 0.1963549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1042.2351949316 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.24D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001883 0.000037 0.000051 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473758679 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225360 -0.000007031 0.000679271 2 6 -0.000141476 -0.000179128 -0.000767386 3 7 0.000066655 0.000077980 0.000647067 4 8 0.000088198 0.000027145 -0.000365556 5 6 -0.000166738 0.000145746 -0.000028034 6 6 -0.000047704 -0.000138899 -0.000002913 7 6 0.000040262 0.000014183 -0.000010576 8 6 0.000006842 0.000005202 -0.000015324 9 6 0.000042797 -0.000013657 0.000023933 10 6 0.000140312 0.000097285 0.000129335 11 1 -0.000031201 -0.000008521 -0.000014016 12 1 0.000047918 -0.000005032 0.000005457 13 1 0.000037443 -0.000001900 -0.000015176 14 1 0.000003533 0.000002157 -0.000036037 15 1 -0.000038025 -0.000000478 -0.000003686 16 6 0.000211737 -0.000131188 -0.000130461 17 6 -0.000047365 0.000090213 0.000050322 18 6 0.000006235 -0.000028704 -0.000040225 19 6 -0.000019801 0.000033755 -0.000003034 20 6 -0.000010774 0.000012560 0.000034118 21 6 -0.000026573 0.000053495 0.000022041 22 6 0.000051655 -0.000043398 0.000058412 23 1 -0.000009068 -0.000030118 0.000019017 24 1 -0.000045886 0.000002018 0.000010015 25 1 -0.000018209 0.000038258 0.000014601 26 1 0.000022705 0.000034745 -0.000006169 27 1 0.000024482 -0.000028767 -0.000068546 28 1 -0.000052575 0.000000976 -0.000037978 29 1 0.000026009 -0.000022800 -0.000123704 30 1 0.000063972 0.000003903 -0.000024771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767386 RMS 0.000149185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671382 RMS 0.000093216 Search for a saddle point. Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03241 0.00349 0.00653 0.01329 0.01820 Eigenvalues --- 0.01846 0.01950 0.02010 0.02053 0.02066 Eigenvalues --- 0.02079 0.02099 0.02125 0.02131 0.02132 Eigenvalues --- 0.02136 0.02146 0.02151 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02335 0.02788 0.03893 Eigenvalues --- 0.04319 0.06385 0.07131 0.10035 0.11985 Eigenvalues --- 0.15872 0.15932 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.21840 0.22000 0.22000 0.22001 Eigenvalues --- 0.22013 0.22173 0.23466 0.23482 0.24422 Eigenvalues --- 0.24948 0.24999 0.25053 0.30737 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35242 0.35250 0.35263 0.35285 0.35346 Eigenvalues --- 0.35446 0.35836 0.36839 0.39297 0.41175 Eigenvalues --- 0.41343 0.41751 0.41828 0.44981 0.45016 Eigenvalues --- 0.45425 0.46306 0.46338 0.46361 0.46972 Eigenvalues --- 0.49650 0.51581 0.93325 0.97241 Eigenvectors required to have negative eigenvalues: R1 A10 D17 D18 D12 1 0.77138 0.29971 -0.21762 -0.20917 0.19730 D15 D16 D43 D44 D9 1 -0.18780 -0.17935 0.13958 0.12678 -0.12250 RFO step: Lambda0=6.431161783D-06 Lambda=-1.12814459D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942294 RMS(Int)= 0.00002562 Iteration 2 RMS(Cart)= 0.00004701 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10542 -0.00046 0.00000 0.00523 0.00523 4.11065 R2 2.59373 0.00010 0.00000 -0.00092 -0.00092 2.59281 R3 2.04615 -0.00003 0.00000 -0.00008 -0.00008 2.04607 R4 2.04680 -0.00004 0.00000 -0.00011 -0.00011 2.04669 R5 2.28735 0.00021 0.00000 -0.00051 -0.00051 2.28684 R6 2.72788 -0.00001 0.00000 -0.00016 -0.00016 2.72772 R7 2.31437 0.00024 0.00000 -0.00021 -0.00021 2.31417 R8 2.65712 -0.00002 0.00000 -0.00003 -0.00003 2.65709 R9 2.64587 -0.00020 0.00000 -0.00030 -0.00030 2.64557 R10 2.61836 -0.00010 0.00000 -0.00013 -0.00013 2.61823 R11 2.04540 -0.00003 0.00000 -0.00005 -0.00005 2.04534 R12 2.63344 -0.00006 0.00000 -0.00008 -0.00008 2.63336 R13 2.04761 -0.00004 0.00000 -0.00006 -0.00006 2.04755 R14 2.62644 -0.00005 0.00000 -0.00006 -0.00006 2.62637 R15 2.04689 -0.00004 0.00000 -0.00006 -0.00006 2.04683 R16 2.62606 -0.00008 0.00000 -0.00011 -0.00011 2.62595 R17 2.04731 -0.00004 0.00000 -0.00007 -0.00007 2.04724 R18 2.04329 0.00001 0.00000 0.00004 0.00004 2.04332 R19 2.76379 -0.00017 0.00000 -0.00026 -0.00026 2.76354 R20 2.04649 -0.00002 0.00000 -0.00000 -0.00000 2.04649 R21 2.65143 -0.00002 0.00000 -0.00001 -0.00001 2.65142 R22 2.64973 -0.00006 0.00000 -0.00005 -0.00005 2.64967 R23 2.62114 -0.00010 0.00000 -0.00013 -0.00013 2.62101 R24 2.04703 -0.00005 0.00000 -0.00012 -0.00012 2.04691 R25 2.63294 -0.00007 0.00000 -0.00010 -0.00010 2.63284 R26 2.04815 -0.00004 0.00000 -0.00006 -0.00006 2.04809 R27 2.62901 -0.00005 0.00000 -0.00007 -0.00007 2.62894 R28 2.04743 -0.00004 0.00000 -0.00007 -0.00007 2.04737 R29 2.62343 -0.00011 0.00000 -0.00018 -0.00018 2.62325 R30 2.04792 -0.00005 0.00000 -0.00007 -0.00007 2.04785 R31 2.04916 -0.00003 0.00000 -0.00006 -0.00006 2.04910 A1 1.85385 -0.00033 0.00000 -0.00085 -0.00085 1.85300 A2 1.61213 0.00022 0.00000 -0.00061 -0.00061 1.61151 A3 1.63602 0.00012 0.00000 -0.00108 -0.00108 1.63494 A4 2.07355 -0.00004 0.00000 0.00004 0.00004 2.07359 A5 2.09606 0.00003 0.00000 0.00073 0.00073 2.09679 A6 2.02377 0.00001 0.00000 0.00036 0.00036 2.02413 A7 1.76670 -0.00014 0.00000 -0.00070 -0.00071 1.76600 A8 2.09689 0.00017 0.00000 -0.00042 -0.00042 2.09647 A9 2.41959 -0.00002 0.00000 0.00113 0.00113 2.42072 A10 2.48541 -0.00067 0.00000 0.00255 0.00255 2.48796 A11 2.09429 -0.00005 0.00000 -0.00013 -0.00013 2.09417 A12 2.11369 0.00003 0.00000 0.00003 0.00003 2.11372 A13 2.07520 0.00002 0.00000 0.00010 0.00010 2.07530 A14 2.09881 0.00001 0.00000 -0.00001 -0.00001 2.09880 A15 2.08117 0.00001 0.00000 0.00008 0.00008 2.08126 A16 2.10320 -0.00002 0.00000 -0.00008 -0.00008 2.10313 A17 2.10310 -0.00003 0.00000 -0.00007 -0.00007 2.10303 A18 2.08432 0.00001 0.00000 0.00001 0.00001 2.08433 A19 2.09577 0.00002 0.00000 0.00006 0.00006 2.09583 A20 2.08669 -0.00001 0.00000 -0.00000 -0.00000 2.08668 A21 2.09777 0.00000 0.00000 -0.00003 -0.00003 2.09774 A22 2.09873 0.00001 0.00000 0.00003 0.00003 2.09876 A23 2.10173 0.00002 0.00000 0.00007 0.00007 2.10180 A24 2.09624 0.00001 0.00000 0.00006 0.00006 2.09630 A25 2.08522 -0.00003 0.00000 -0.00013 -0.00013 2.08509 A26 2.10084 -0.00001 0.00000 -0.00009 -0.00009 2.10075 A27 2.09251 0.00004 0.00000 0.00014 0.00014 2.09265 A28 2.08982 -0.00002 0.00000 -0.00005 -0.00005 2.08977 A29 2.19592 0.00007 0.00000 0.00099 0.00099 2.19691 A30 2.06372 -0.00005 0.00000 -0.00034 -0.00035 2.06337 A31 2.01460 -0.00001 0.00000 -0.00022 -0.00022 2.01438 A32 2.14568 0.00005 0.00000 0.00047 0.00047 2.14616 A33 2.07833 -0.00005 0.00000 -0.00035 -0.00035 2.07799 A34 2.05913 0.00000 0.00000 -0.00012 -0.00012 2.05901 A35 2.10955 -0.00000 0.00000 0.00005 0.00005 2.10960 A36 2.09369 0.00003 0.00000 0.00027 0.00027 2.09395 A37 2.07984 -0.00003 0.00000 -0.00031 -0.00031 2.07953 A38 2.10138 -0.00001 0.00000 0.00000 0.00000 2.10139 A39 2.08845 0.00001 0.00000 0.00001 0.00001 2.08846 A40 2.09334 0.00000 0.00000 -0.00001 -0.00001 2.09333 A41 2.08508 0.00001 0.00000 -0.00002 -0.00002 2.08507 A42 2.09835 -0.00001 0.00000 -0.00001 -0.00001 2.09834 A43 2.09974 -0.00000 0.00000 0.00002 0.00002 2.09976 A44 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A45 2.09626 -0.00000 0.00000 0.00001 0.00001 2.09626 A46 2.09067 -0.00000 0.00000 -0.00000 -0.00000 2.09067 A47 2.11492 -0.00000 0.00000 0.00008 0.00008 2.11500 A48 2.07803 0.00000 0.00000 -0.00007 -0.00007 2.07796 A49 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09022 D1 0.17085 -0.00004 0.00000 -0.00040 -0.00040 0.17045 D2 -2.96840 -0.00004 0.00000 -0.00193 -0.00192 -2.97032 D3 -1.94010 -0.00001 0.00000 -0.00003 -0.00003 -1.94013 D4 1.20384 -0.00000 0.00000 -0.00156 -0.00156 1.20228 D5 2.31486 -0.00005 0.00000 -0.00026 -0.00026 2.31460 D6 -0.82439 -0.00004 0.00000 -0.00178 -0.00178 -0.82617 D7 1.65753 -0.00006 0.00000 -0.00221 -0.00221 1.65532 D8 -1.63447 -0.00000 0.00000 0.00136 0.00136 -1.63311 D9 -2.84426 -0.00002 0.00000 -0.00347 -0.00347 -2.84773 D10 0.14693 0.00004 0.00000 0.00010 0.00010 0.14703 D11 -0.16288 -0.00000 0.00000 -0.00063 -0.00063 -0.16351 D12 2.82830 0.00005 0.00000 0.00294 0.00294 2.83124 D13 -0.02102 0.00002 0.00000 0.00052 0.00052 -0.02050 D14 3.11750 0.00002 0.00000 0.00252 0.00252 3.12002 D15 3.04712 -0.00013 0.00000 -0.00362 -0.00362 3.04350 D16 -0.09614 -0.00012 0.00000 -0.00337 -0.00337 -0.09951 D17 -0.09099 -0.00013 0.00000 -0.00588 -0.00588 -0.09687 D18 3.04894 -0.00012 0.00000 -0.00563 -0.00563 3.04331 D19 3.13937 -0.00000 0.00000 -0.00019 -0.00019 3.13918 D20 -0.00200 0.00000 0.00000 -0.00010 -0.00010 -0.00210 D21 -0.00060 -0.00001 0.00000 -0.00043 -0.00043 -0.00103 D22 3.14122 -0.00001 0.00000 -0.00034 -0.00034 3.14088 D23 -3.14067 -0.00000 0.00000 0.00014 0.00014 -3.14053 D24 -0.00398 0.00000 0.00000 0.00009 0.00009 -0.00388 D25 -0.00072 0.00001 0.00000 0.00039 0.00039 -0.00033 D26 3.13597 0.00001 0.00000 0.00034 0.00034 3.13631 D27 0.00170 0.00001 0.00000 0.00022 0.00022 0.00191 D28 -3.14095 0.00000 0.00000 0.00014 0.00014 -3.14082 D29 -3.14012 0.00000 0.00000 0.00013 0.00013 -3.14000 D30 0.00042 -0.00000 0.00000 0.00005 0.00005 0.00046 D31 -0.00146 -0.00000 0.00000 0.00004 0.00004 -0.00142 D32 3.14050 -0.00000 0.00000 0.00002 0.00002 3.14052 D33 3.14119 0.00000 0.00000 0.00012 0.00012 3.14132 D34 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D35 0.00013 -0.00001 0.00000 -0.00008 -0.00008 0.00005 D36 -3.13967 -0.00000 0.00000 -0.00009 -0.00009 -3.13976 D37 3.14136 -0.00000 0.00000 -0.00006 -0.00006 3.14130 D38 0.00156 -0.00000 0.00000 -0.00006 -0.00006 0.00149 D39 0.00096 0.00000 0.00000 -0.00014 -0.00014 0.00082 D40 -3.13575 -0.00000 0.00000 -0.00009 -0.00009 -3.13583 D41 3.14077 0.00000 0.00000 -0.00013 -0.00013 3.14064 D42 0.00407 -0.00000 0.00000 -0.00008 -0.00008 0.00399 D43 -0.23732 0.00014 0.00000 0.01266 0.01266 -0.22467 D44 2.89437 0.00016 0.00000 0.01344 0.01344 2.90781 D45 3.05096 0.00009 0.00000 0.00919 0.00919 3.06014 D46 -0.10054 0.00010 0.00000 0.00997 0.00997 -0.09056 D47 3.12420 0.00002 0.00000 0.00088 0.00088 3.12508 D48 -0.03351 0.00004 0.00000 0.00186 0.00186 -0.03165 D49 -0.00759 0.00000 0.00000 0.00010 0.00010 -0.00749 D50 3.11788 0.00002 0.00000 0.00108 0.00108 3.11897 D51 -3.12050 -0.00002 0.00000 -0.00082 -0.00082 -3.12132 D52 0.02309 -0.00001 0.00000 -0.00044 -0.00044 0.02265 D53 0.01168 -0.00000 0.00000 -0.00007 -0.00007 0.01161 D54 -3.12791 0.00001 0.00000 0.00031 0.00031 -3.12760 D55 -0.00103 0.00000 0.00000 -0.00001 -0.00001 -0.00104 D56 3.13570 0.00000 0.00000 0.00022 0.00022 3.13592 D57 -3.12663 -0.00001 0.00000 -0.00100 -0.00099 -3.12762 D58 0.01010 -0.00001 0.00000 -0.00077 -0.00077 0.00934 D59 0.00581 -0.00001 0.00000 -0.00010 -0.00010 0.00571 D60 3.14121 -0.00000 0.00000 -0.00015 -0.00015 3.14106 D61 -3.13091 -0.00001 0.00000 -0.00033 -0.00033 -3.13124 D62 0.00450 -0.00000 0.00000 -0.00038 -0.00038 0.00412 D63 -0.00177 0.00001 0.00000 0.00013 0.00013 -0.00164 D64 3.13524 0.00001 0.00000 0.00015 0.00015 3.13539 D65 -3.13716 0.00000 0.00000 0.00018 0.00018 -3.13699 D66 -0.00015 0.00000 0.00000 0.00019 0.00019 0.00004 D67 -0.00714 -0.00000 0.00000 -0.00004 -0.00004 -0.00718 D68 3.13244 -0.00001 0.00000 -0.00043 -0.00043 3.13202 D69 3.13902 -0.00000 0.00000 -0.00006 -0.00006 3.13896 D70 -0.00459 -0.00001 0.00000 -0.00044 -0.00044 -0.00503 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.043157 0.001800 NO RMS Displacement 0.009427 0.001200 NO Predicted change in Energy=-2.424486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019827 -0.007206 0.049667 2 6 0 0.006692 -0.033046 2.224735 3 7 0 1.192396 -0.042177 2.466534 4 8 0 2.293682 -0.056873 1.931176 5 6 0 -1.246212 -0.036003 2.941511 6 6 0 -1.254904 -0.171909 4.340972 7 6 0 -2.454173 -0.172592 5.034790 8 6 0 -3.663997 -0.041207 4.355859 9 6 0 -3.662836 0.092957 2.972533 10 6 0 -2.465742 0.096546 2.266899 11 1 0 -2.477520 0.206989 1.191339 12 1 0 -4.598108 0.197403 2.435868 13 1 0 -4.598727 -0.043372 4.903083 14 1 0 -2.445171 -0.277459 6.113184 15 1 0 -0.315257 -0.275432 4.868064 16 6 0 1.319600 -0.233118 -0.327283 17 6 0 1.898154 -1.530697 -0.673956 18 6 0 1.253162 -2.748804 -0.411636 19 6 0 1.833458 -3.954458 -0.776837 20 6 0 3.072019 -3.976245 -1.414494 21 6 0 3.727717 -2.777701 -1.677033 22 6 0 3.148619 -1.571597 -1.306946 23 1 0 3.668692 -0.641233 -1.506275 24 1 0 4.694134 -2.782846 -2.167297 25 1 0 3.522943 -4.919667 -1.698082 26 1 0 1.320329 -4.884123 -0.559920 27 1 0 0.295710 -2.756113 0.094832 28 1 0 1.955284 0.623748 -0.512969 29 1 0 -0.365114 1.004204 0.015281 30 1 0 -0.715747 -0.797790 -0.033599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.175261 0.000000 3 N 2.686519 1.210142 0.000000 4 O 2.951772 2.305877 1.224604 0.000000 5 C 3.156968 1.443449 2.484442 3.681313 0.000000 6 C 4.479661 2.467664 3.085389 4.291015 1.406071 7 C 5.567718 3.737878 4.462109 5.673441 2.420670 8 C 5.667011 4.244492 5.210961 6.432206 2.801088 9 C 4.702679 3.747067 4.883398 6.048717 2.420261 10 C 3.332408 2.476187 3.666207 4.773717 1.399973 11 H 2.754277 2.701265 3.893134 4.835427 2.153664 12 H 5.202033 4.615394 5.795539 6.914922 3.397846 13 H 6.699851 5.327620 6.282824 7.505845 3.884221 14 H 6.550992 4.603412 5.156095 6.324126 3.399311 15 H 4.837476 2.673872 2.845132 3.934418 2.153046 16 C 1.372056 2.876900 2.803221 2.465875 4.160200 17 C 2.524433 3.771339 3.546331 3.019158 5.019238 18 C 3.041426 3.984907 3.951377 3.717250 4.984953 19 C 4.421896 5.265357 5.122144 4.768261 6.218100 20 C 5.216599 6.179728 5.837143 5.211602 7.290227 21 C 4.940200 6.050037 5.574951 4.741153 7.320370 22 C 3.751940 4.971078 4.517199 3.675697 6.302538 23 H 4.017108 5.263134 4.719546 3.748093 6.656229 24 H 5.870967 6.987379 6.422291 5.476366 8.302577 25 H 6.281617 7.185512 6.823883 6.191071 8.253535 26 H 5.084016 5.745685 5.711412 5.518634 6.507797 27 H 2.763085 3.469166 3.714089 3.827525 4.228487 28 H 2.112026 3.423947 3.146885 2.559610 4.755868 29 H 1.082734 2.468971 3.086971 3.444668 3.228187 30 H 1.083063 2.491350 3.234598 3.669600 3.116567 6 7 8 9 10 6 C 0.000000 7 C 1.385507 0.000000 8 C 2.412682 1.393515 0.000000 9 C 2.782250 2.405054 1.389818 0.000000 10 C 2.416604 2.780969 2.412166 1.389592 0.000000 11 H 3.399785 3.862219 3.388734 2.142575 1.081279 12 H 3.865595 3.389358 2.148456 1.083352 2.141426 13 H 3.393176 2.152477 1.083133 2.149768 3.393916 14 H 2.137432 1.083519 2.151638 3.388747 3.864481 15 H 1.082349 2.147867 3.395773 3.864587 3.395440 16 C 5.331456 6.557198 6.841410 5.984963 4.600791 17 C 6.077629 7.305955 7.645597 6.845271 5.508188 18 C 5.959703 7.074231 7.364682 6.610237 5.394517 19 C 7.073727 8.152380 8.478214 7.787720 6.645155 20 C 8.143747 9.305903 9.703371 9.009033 7.797889 21 C 8.236081 9.489516 9.925806 9.191268 7.885102 22 C 7.297199 8.577069 8.990061 8.214658 6.861205 23 H 7.658483 8.971880 9.407071 8.622648 7.239644 24 H 9.195956 10.477680 10.951097 10.223847 8.900384 25 H 9.046501 10.178025 10.587808 9.928567 8.760583 26 H 7.270180 8.230806 8.512475 7.879180 6.865297 27 H 5.206939 6.216077 6.419217 5.662901 4.525611 28 H 5.873595 7.131276 7.464849 6.632777 5.248912 29 H 4.570183 5.562777 5.551229 4.522243 3.210338 30 H 4.451885 5.394586 5.341529 4.302974 3.025659 11 12 13 14 15 11 H 0.000000 12 H 2.458828 0.000000 13 H 4.282434 2.478936 0.000000 14 H 4.945735 4.287574 2.481320 0.000000 15 H 4.292600 4.947925 4.289894 2.467156 0.000000 16 C 4.113153 6.545198 7.900590 7.460234 5.446667 17 C 5.064129 7.406669 8.690510 8.154775 6.098268 18 C 5.022373 7.143232 8.355250 7.896739 6.037611 19 C 6.306813 8.302076 9.430328 8.905020 7.072278 20 C 7.422075 9.543346 10.687357 10.039240 8.039912 21 C 7.459282 9.751233 10.959203 10.249060 8.089826 22 C 6.407671 8.783496 10.045960 9.382090 7.197863 23 H 6.765540 9.196944 10.477954 9.775879 7.525813 24 H 8.464761 10.789661 11.993843 11.216640 8.993189 25 H 8.404577 10.451096 11.546218 10.871263 8.911508 26 H 6.588625 8.356108 9.397472 8.940395 7.306038 27 H 4.203939 6.176824 7.377923 7.062345 5.413945 28 H 4.767400 7.198913 8.528407 8.005128 5.909263 29 H 2.545767 4.942511 6.550688 6.569150 5.018910 30 H 2.369366 4.707589 6.325939 6.406605 4.945660 16 17 18 19 20 16 C 0.000000 17 C 1.462401 0.000000 18 C 2.517977 1.403073 0.000000 19 C 3.783453 2.426807 1.386981 0.000000 20 C 4.273640 2.811950 2.412587 1.393238 0.000000 21 C 3.754431 2.430737 2.779476 2.404854 1.391177 22 C 2.469124 1.402146 2.404196 2.772849 2.408271 23 H 2.659852 2.149117 3.387459 3.857152 3.389211 24 H 4.612401 3.408145 3.863133 3.389620 2.149925 25 H 5.357009 3.895368 3.394038 2.152830 1.083420 26 H 4.656819 3.404755 2.141515 1.083804 2.150106 27 H 2.755365 2.158821 1.083179 2.135534 3.387429 28 H 1.082955 2.161206 3.446353 4.587422 4.818691 29 H 2.118154 3.467441 4.109276 5.481742 6.217959 30 H 2.132544 2.789210 2.797494 4.124974 5.133870 21 22 23 24 25 21 C 0.000000 22 C 1.388166 0.000000 23 H 2.144094 1.084336 0.000000 24 H 1.083674 2.143816 2.464749 0.000000 25 H 2.151834 3.391560 4.285210 2.481503 0.000000 26 H 3.388284 3.856621 4.940902 4.287376 2.479553 27 H 3.862466 3.392219 4.291068 4.946118 4.279081 28 H 4.008293 2.621829 2.350021 4.673648 5.881453 29 H 5.823915 4.552950 4.614562 6.685909 7.290051 30 H 5.134715 4.141681 4.627806 6.144912 6.142220 26 27 28 29 30 26 H 0.000000 27 H 2.450912 0.000000 28 H 5.544548 3.814062 0.000000 29 H 6.151745 3.818770 2.409987 0.000000 30 H 4.595731 2.207843 3.063490 1.836441 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.251322 0.191494 1.580143 2 6 0 1.138562 0.787718 0.016651 3 7 0 0.473227 1.593040 -0.594273 4 8 0 -0.632407 2.118788 -0.622872 5 6 0 2.458492 0.206185 -0.039470 6 6 0 3.312059 0.503173 -1.116622 7 6 0 4.581156 -0.049695 -1.174574 8 6 0 5.025696 -0.906737 -0.169712 9 6 0 4.187027 -1.205083 0.897629 10 6 0 2.912874 -0.654855 0.966548 11 1 0 2.271628 -0.890325 1.804714 12 1 0 4.524125 -1.868929 1.684601 13 1 0 6.018413 -1.336986 -0.220462 14 1 0 5.228035 0.188891 -2.010420 15 1 0 2.966147 1.167687 -1.897805 16 6 0 -1.464819 0.733822 1.239787 17 6 0 -2.529335 0.056152 0.500744 18 6 0 -2.334769 -1.155785 -0.178937 19 6 0 -3.380831 -1.771029 -0.850461 20 6 0 -4.648808 -1.193751 -0.860374 21 6 0 -4.857590 0.010647 -0.196136 22 6 0 -3.809077 0.628368 0.471732 23 1 0 -3.975929 1.571500 0.980107 24 1 0 -5.838245 0.471764 -0.201986 25 1 0 -5.463782 -1.676530 -1.386244 26 1 0 -3.207286 -2.704267 -1.373509 27 1 0 -1.354202 -1.615673 -0.195369 28 1 0 -1.727763 1.699992 1.652300 29 1 0 0.338337 0.673789 2.349563 30 1 0 -0.068704 -0.866247 1.435713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1866836 0.2038878 0.1963563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1042.1922533026 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.09D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001270 -0.000172 -0.000005 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473763218 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203448 0.000022733 0.000381023 2 6 0.000015754 -0.000118442 -0.000392230 3 7 0.000021021 0.000102157 0.000461016 4 8 -0.000017367 0.000021768 -0.000193691 5 6 -0.000081687 0.000067641 -0.000011978 6 6 -0.000012524 -0.000127939 -0.000005297 7 6 0.000023454 0.000010383 0.000006289 8 6 -0.000010275 0.000008729 -0.000013426 9 6 -0.000002594 -0.000010579 0.000018585 10 6 0.000076799 0.000104296 0.000055999 11 1 -0.000015186 -0.000009077 -0.000003211 12 1 0.000018409 -0.000003775 0.000003690 13 1 0.000015278 -0.000003377 -0.000008504 14 1 0.000000880 0.000000707 -0.000016726 15 1 -0.000015607 0.000001452 -0.000002895 16 6 0.000207937 -0.000074769 -0.000163735 17 6 -0.000007185 0.000024116 0.000041455 18 6 -0.000011013 0.000020654 -0.000050934 19 6 0.000000374 -0.000000607 -0.000008930 20 6 0.000003779 -0.000017427 0.000042380 21 6 -0.000004073 0.000039696 0.000006994 22 6 0.000027041 -0.000034652 -0.000006336 23 1 -0.000005248 -0.000013676 0.000012444 24 1 -0.000017732 -0.000001116 0.000005310 25 1 -0.000011722 0.000017047 -0.000002839 26 1 0.000008875 0.000015252 -0.000003491 27 1 -0.000001350 -0.000015686 -0.000040133 28 1 -0.000022846 -0.000002072 -0.000022643 29 1 -0.000002893 -0.000012321 -0.000116961 30 1 0.000023149 -0.000011114 0.000028775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461016 RMS 0.000092764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420107 RMS 0.000050551 Search for a saddle point. Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02915 0.00341 0.00421 0.01004 0.01655 Eigenvalues --- 0.01844 0.01886 0.02007 0.02036 0.02066 Eigenvalues --- 0.02079 0.02099 0.02125 0.02131 0.02134 Eigenvalues --- 0.02136 0.02147 0.02148 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02338 0.02756 0.03586 Eigenvalues --- 0.04290 0.06410 0.07133 0.10028 0.11956 Eigenvalues --- 0.15868 0.15932 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.21748 0.21999 0.22000 0.22001 Eigenvalues --- 0.22014 0.22120 0.23460 0.23482 0.24368 Eigenvalues --- 0.24911 0.24999 0.25083 0.31244 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35242 0.35250 0.35263 0.35285 0.35346 Eigenvalues --- 0.35452 0.35819 0.36826 0.39311 0.41181 Eigenvalues --- 0.41345 0.41751 0.41833 0.44984 0.45017 Eigenvalues --- 0.45425 0.46305 0.46337 0.46361 0.46972 Eigenvalues --- 0.49722 0.51704 0.93336 0.97391 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D17 D18 1 0.77726 0.29140 0.22379 -0.21636 -0.20822 D15 D16 D9 D8 A2 1 -0.17886 -0.17071 -0.12772 0.11566 -0.10394 RFO step: Lambda0=6.691974597D-07 Lambda=-1.27875798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01543535 RMS(Int)= 0.00007545 Iteration 2 RMS(Cart)= 0.00013558 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11065 -0.00011 0.00000 -0.00300 -0.00300 4.10765 R2 2.59281 0.00022 0.00000 0.00034 0.00034 2.59315 R3 2.04607 -0.00001 0.00000 0.00012 0.00012 2.04620 R4 2.04669 -0.00001 0.00000 0.00006 0.00006 2.04675 R5 2.28684 0.00006 0.00000 -0.00043 -0.00043 2.28640 R6 2.72772 0.00001 0.00000 0.00007 0.00007 2.72779 R7 2.31417 0.00007 0.00000 -0.00022 -0.00022 2.31394 R8 2.65709 -0.00000 0.00000 0.00021 0.00021 2.65730 R9 2.64557 -0.00008 0.00000 -0.00023 -0.00023 2.64534 R10 2.61823 -0.00003 0.00000 0.00005 0.00005 2.61828 R11 2.04534 -0.00002 0.00000 0.00007 0.00007 2.04541 R12 2.63336 -0.00001 0.00000 0.00018 0.00018 2.63354 R13 2.04755 -0.00002 0.00000 0.00007 0.00007 2.04762 R14 2.62637 -0.00003 0.00000 0.00007 0.00007 2.62645 R15 2.04683 -0.00002 0.00000 0.00007 0.00007 2.04689 R16 2.62595 -0.00001 0.00000 0.00015 0.00015 2.62610 R17 2.04724 -0.00002 0.00000 0.00007 0.00007 2.04731 R18 2.04332 0.00000 0.00000 0.00018 0.00018 2.04350 R19 2.76354 -0.00003 0.00000 -0.00004 -0.00004 2.76350 R20 2.04649 -0.00001 0.00000 0.00011 0.00011 2.04660 R21 2.65142 -0.00002 0.00000 0.00015 0.00015 2.65157 R22 2.64967 -0.00000 0.00000 0.00030 0.00030 2.64997 R23 2.62101 -0.00002 0.00000 0.00014 0.00014 2.62116 R24 2.04691 -0.00002 0.00000 0.00003 0.00003 2.04695 R25 2.63284 -0.00003 0.00000 0.00001 0.00001 2.63285 R26 2.04809 -0.00002 0.00000 0.00007 0.00007 2.04816 R27 2.62894 -0.00000 0.00000 0.00021 0.00021 2.62915 R28 2.04737 -0.00002 0.00000 0.00007 0.00007 2.04743 R29 2.62325 -0.00005 0.00000 -0.00011 -0.00011 2.62314 R30 2.04785 -0.00002 0.00000 0.00007 0.00007 2.04791 R31 2.04910 -0.00002 0.00000 0.00006 0.00006 2.04915 A1 1.85300 0.00002 0.00000 0.00104 0.00104 1.85404 A2 1.61151 0.00007 0.00000 0.00176 0.00176 1.61328 A3 1.63494 -0.00003 0.00000 -0.00164 -0.00164 1.63330 A4 2.07359 -0.00003 0.00000 -0.00035 -0.00035 2.07324 A5 2.09679 -0.00001 0.00000 0.00039 0.00039 2.09718 A6 2.02413 0.00001 0.00000 -0.00059 -0.00059 2.02354 A7 1.76600 0.00009 0.00000 0.00080 0.00080 1.76680 A8 2.09647 0.00000 0.00000 -0.00101 -0.00101 2.09546 A9 2.42072 -0.00009 0.00000 0.00021 0.00021 2.42093 A10 2.48796 -0.00042 0.00000 0.00005 0.00005 2.48801 A11 2.09417 -0.00003 0.00000 -0.00037 -0.00037 2.09380 A12 2.11372 0.00002 0.00000 0.00030 0.00030 2.11401 A13 2.07530 0.00000 0.00000 0.00007 0.00007 2.07538 A14 2.09880 0.00000 0.00000 0.00003 0.00003 2.09884 A15 2.08126 0.00000 0.00000 -0.00002 -0.00002 2.08124 A16 2.10313 -0.00001 0.00000 -0.00002 -0.00002 2.10311 A17 2.10303 -0.00001 0.00000 -0.00009 -0.00009 2.10294 A18 2.08433 0.00000 0.00000 0.00001 0.00001 2.08434 A19 2.09583 0.00001 0.00000 0.00008 0.00008 2.09591 A20 2.08668 -0.00001 0.00000 -0.00004 -0.00004 2.08665 A21 2.09774 0.00000 0.00000 0.00001 0.00001 2.09775 A22 2.09876 0.00000 0.00000 0.00003 0.00003 2.09879 A23 2.10180 0.00001 0.00000 0.00010 0.00010 2.10189 A24 2.09630 0.00000 0.00000 0.00009 0.00009 2.09639 A25 2.08509 -0.00001 0.00000 -0.00019 -0.00019 2.08490 A26 2.10075 -0.00000 0.00000 -0.00008 -0.00008 2.10068 A27 2.09265 0.00002 0.00000 0.00022 0.00022 2.09287 A28 2.08977 -0.00001 0.00000 -0.00015 -0.00015 2.08963 A29 2.19691 0.00002 0.00000 0.00120 0.00120 2.19811 A30 2.06337 -0.00001 0.00000 -0.00043 -0.00043 2.06294 A31 2.01438 -0.00001 0.00000 -0.00057 -0.00057 2.01381 A32 2.14616 0.00001 0.00000 0.00055 0.00055 2.14670 A33 2.07799 -0.00000 0.00000 -0.00022 -0.00022 2.07776 A34 2.05901 -0.00001 0.00000 -0.00034 -0.00034 2.05867 A35 2.10960 0.00000 0.00000 0.00015 0.00015 2.10975 A36 2.09395 0.00002 0.00000 0.00035 0.00035 2.09430 A37 2.07953 -0.00002 0.00000 -0.00048 -0.00048 2.07906 A38 2.10139 0.00000 0.00000 0.00007 0.00007 2.10145 A39 2.08846 -0.00000 0.00000 -0.00007 -0.00007 2.08839 A40 2.09333 -0.00000 0.00000 0.00001 0.00001 2.09334 A41 2.08507 -0.00000 0.00000 -0.00011 -0.00011 2.08496 A42 2.09834 0.00000 0.00000 0.00005 0.00005 2.09839 A43 2.09976 0.00000 0.00000 0.00007 0.00007 2.09983 A44 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A45 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A46 2.09067 0.00000 0.00000 0.00001 0.00001 2.09067 A47 2.11500 0.00001 0.00000 0.00025 0.00025 2.11526 A48 2.07796 -0.00001 0.00000 -0.00025 -0.00025 2.07771 A49 2.09022 -0.00000 0.00000 -0.00001 -0.00001 2.09022 D1 0.17045 0.00000 0.00000 0.00123 0.00123 0.17168 D2 -2.97032 0.00001 0.00000 0.00215 0.00215 -2.96817 D3 -1.94013 -0.00000 0.00000 0.00073 0.00073 -1.93940 D4 1.20228 0.00001 0.00000 0.00166 0.00165 1.20394 D5 2.31460 -0.00001 0.00000 0.00129 0.00129 2.31589 D6 -0.82617 -0.00001 0.00000 0.00222 0.00222 -0.82396 D7 1.65532 -0.00003 0.00000 -0.00321 -0.00321 1.65211 D8 -1.63311 -0.00001 0.00000 -0.00157 -0.00157 -1.63468 D9 -2.84773 0.00007 0.00000 -0.00056 -0.00056 -2.84829 D10 0.14703 0.00008 0.00000 0.00108 0.00108 0.14811 D11 -0.16351 0.00000 0.00000 -0.00205 -0.00205 -0.16556 D12 2.83124 0.00002 0.00000 -0.00041 -0.00041 2.83084 D13 -0.02050 0.00002 0.00000 0.00203 0.00203 -0.01847 D14 3.12002 0.00001 0.00000 0.00082 0.00082 3.12083 D15 3.04350 -0.00012 0.00000 -0.00715 -0.00715 3.03634 D16 -0.09951 -0.00012 0.00000 -0.00696 -0.00696 -0.10646 D17 -0.09687 -0.00011 0.00000 -0.00578 -0.00578 -0.10265 D18 3.04331 -0.00010 0.00000 -0.00558 -0.00558 3.03773 D19 3.13918 -0.00000 0.00000 0.00001 0.00001 3.13919 D20 -0.00210 0.00000 0.00000 0.00009 0.00009 -0.00201 D21 -0.00103 -0.00001 0.00000 -0.00018 -0.00018 -0.00121 D22 3.14088 -0.00000 0.00000 -0.00011 -0.00011 3.14077 D23 -3.14053 -0.00000 0.00000 -0.00017 -0.00017 -3.14069 D24 -0.00388 0.00000 0.00000 -0.00041 -0.00041 -0.00429 D25 -0.00033 0.00000 0.00000 0.00003 0.00003 -0.00030 D26 3.13631 0.00001 0.00000 -0.00021 -0.00021 3.13610 D27 0.00191 0.00001 0.00000 0.00024 0.00024 0.00215 D28 -3.14082 0.00000 0.00000 0.00012 0.00012 -3.14070 D29 -3.14000 0.00000 0.00000 0.00016 0.00016 -3.13984 D30 0.00046 -0.00000 0.00000 0.00004 0.00004 0.00050 D31 -0.00142 -0.00000 0.00000 -0.00013 -0.00013 -0.00155 D32 3.14052 -0.00001 0.00000 -0.00015 -0.00015 3.14037 D33 3.14132 0.00000 0.00000 -0.00001 -0.00001 3.14131 D34 0.00007 -0.00000 0.00000 -0.00002 -0.00002 0.00004 D35 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00002 D36 -3.13976 -0.00000 0.00000 0.00001 0.00001 -3.13975 D37 3.14130 -0.00000 0.00000 -0.00001 -0.00001 3.14129 D38 0.00149 0.00000 0.00000 0.00003 0.00003 0.00152 D39 0.00082 0.00000 0.00000 0.00008 0.00008 0.00090 D40 -3.13583 -0.00000 0.00000 0.00032 0.00032 -3.13552 D41 3.14064 0.00000 0.00000 0.00004 0.00004 3.14068 D42 0.00399 -0.00000 0.00000 0.00027 0.00027 0.00426 D43 -0.22467 0.00009 0.00000 0.02560 0.02560 -0.19907 D44 2.90781 0.00009 0.00000 0.02426 0.02426 2.93207 D45 3.06014 0.00008 0.00000 0.02399 0.02399 3.08413 D46 -0.09056 0.00007 0.00000 0.02265 0.02265 -0.06791 D47 3.12508 0.00001 0.00000 0.00022 0.00022 3.12530 D48 -0.03165 0.00002 0.00000 0.00137 0.00137 -0.03028 D49 -0.00749 0.00002 0.00000 0.00154 0.00154 -0.00595 D50 3.11897 0.00002 0.00000 0.00270 0.00270 3.12166 D51 -3.12132 -0.00002 0.00000 -0.00064 -0.00064 -3.12196 D52 0.02265 0.00000 0.00000 0.00058 0.00057 0.02323 D53 0.01161 -0.00002 0.00000 -0.00190 -0.00190 0.00971 D54 -3.12760 -0.00000 0.00000 -0.00069 -0.00069 -3.12829 D55 -0.00104 -0.00000 0.00000 -0.00026 -0.00026 -0.00130 D56 3.13592 -0.00000 0.00000 0.00054 0.00054 3.13646 D57 -3.12762 -0.00001 0.00000 -0.00141 -0.00141 -3.12903 D58 0.00934 -0.00001 0.00000 -0.00062 -0.00062 0.00872 D59 0.00571 -0.00001 0.00000 -0.00071 -0.00071 0.00500 D60 3.14106 0.00000 0.00000 -0.00007 -0.00007 3.14099 D61 -3.13124 -0.00001 0.00000 -0.00151 -0.00151 -3.13275 D62 0.00412 0.00000 0.00000 -0.00087 -0.00087 0.00325 D63 -0.00164 0.00001 0.00000 0.00036 0.00036 -0.00128 D64 3.13539 0.00001 0.00000 0.00046 0.00046 3.13585 D65 -3.13699 -0.00000 0.00000 -0.00028 -0.00028 -3.13727 D66 0.00004 -0.00001 0.00000 -0.00018 -0.00018 -0.00014 D67 -0.00718 0.00001 0.00000 0.00098 0.00098 -0.00621 D68 3.13202 -0.00001 0.00000 -0.00024 -0.00024 3.13177 D69 3.13896 0.00001 0.00000 0.00087 0.00087 3.13983 D70 -0.00503 -0.00001 0.00000 -0.00035 -0.00035 -0.00537 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.075660 0.001800 NO RMS Displacement 0.015447 0.001200 NO Predicted change in Energy=-6.075602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012074 -0.010145 0.046219 2 6 0 0.006888 -0.027657 2.219816 3 7 0 1.193067 -0.032048 2.458252 4 8 0 2.292815 -0.043748 1.919934 5 6 0 -1.244162 -0.033041 2.939880 6 6 0 -1.248589 -0.172296 4.339143 7 6 0 -2.445779 -0.175394 5.036585 8 6 0 -3.657766 -0.043425 4.361446 9 6 0 -3.660698 0.093901 2.978394 10 6 0 -2.465641 0.100114 2.269176 11 1 0 -2.480852 0.213320 1.193851 12 1 0 -4.597575 0.198841 2.444561 13 1 0 -4.590928 -0.047610 4.911396 14 1 0 -2.433458 -0.282718 6.114740 15 1 0 -0.307264 -0.276409 4.863190 16 6 0 1.310702 -0.234860 -0.336010 17 6 0 1.892766 -1.532268 -0.677311 18 6 0 1.241426 -2.750501 -0.431350 19 6 0 1.826338 -3.955744 -0.790786 20 6 0 3.075944 -3.977156 -1.406544 21 6 0 3.737576 -2.778479 -1.653723 22 6 0 3.153596 -1.572931 -1.289773 23 1 0 3.678269 -0.642555 -1.476772 24 1 0 4.712341 -2.783217 -2.127260 25 1 0 3.530444 -4.920253 -1.685601 26 1 0 1.307673 -4.885371 -0.587091 27 1 0 0.274537 -2.758674 0.056886 28 1 0 1.943040 0.622917 -0.529120 29 1 0 -0.375513 1.000166 0.007448 30 1 0 -0.722362 -0.802581 -0.029575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173674 0.000000 3 N 2.685726 1.209913 0.000000 4 O 2.951900 2.305569 1.224487 0.000000 5 C 3.154668 1.443485 2.484361 3.681115 0.000000 6 C 4.477138 2.467528 3.085305 4.290762 1.406182 7 C 5.565259 3.737859 4.462012 5.673193 2.420810 8 C 5.664806 4.244587 5.210841 6.431982 2.801151 9 C 4.700822 3.747186 4.883179 6.048437 2.420174 10 C 3.330581 2.476321 3.665974 4.773423 1.399853 11 H 2.753485 2.701764 3.893148 4.835409 2.153768 12 H 5.200441 4.615506 5.795259 6.914589 3.397718 13 H 6.697685 5.327750 6.282735 7.505650 3.884319 14 H 6.548425 4.603344 5.156009 6.323856 3.399485 15 H 4.834882 2.673574 2.845072 3.934119 2.153166 16 C 1.372235 2.876649 2.804081 2.467864 4.159269 17 C 2.525343 3.770111 3.545701 3.020168 5.017178 18 C 3.041205 3.995828 3.967634 3.736370 4.992788 19 C 4.422655 5.272948 5.133484 4.782187 6.223619 20 C 5.218715 6.178035 5.834873 5.210608 7.287712 21 C 4.942958 6.040641 5.561092 4.726215 7.311383 22 C 3.754508 4.960529 4.501742 3.658082 6.292972 23 H 4.020003 5.246131 4.693970 3.716943 6.641434 24 H 5.874219 6.973626 6.401651 5.453309 8.289710 25 H 6.283891 7.183677 6.821246 6.189661 8.250865 26 H 5.084042 5.759179 5.730792 5.540486 6.518933 27 H 2.761053 3.494045 3.747631 3.862021 4.248196 28 H 2.111969 3.424701 3.148941 2.562157 4.756312 29 H 1.082800 2.469256 3.087450 3.444900 3.228193 30 H 1.083096 2.488387 3.232935 3.669837 3.111612 6 7 8 9 10 6 C 0.000000 7 C 1.385532 0.000000 8 C 2.412724 1.393608 0.000000 9 C 2.782223 2.405140 1.389856 0.000000 10 C 2.416648 2.781161 2.412335 1.389672 0.000000 11 H 3.400005 3.862504 3.388909 2.142636 1.081374 12 H 3.865603 3.389522 2.148576 1.083388 2.141412 13 H 3.393265 2.152595 1.083168 2.149849 3.394112 14 H 2.137487 1.083553 2.151798 3.388897 3.864707 15 H 1.082386 2.147910 3.395865 3.864596 3.395478 16 C 5.330192 6.555873 6.840206 5.983993 4.599997 17 C 6.073093 7.301554 7.642914 6.844674 5.508373 18 C 5.966986 7.079900 7.368938 6.614212 5.400111 19 C 7.077133 8.154770 8.480986 7.791912 6.650897 20 C 8.135813 9.298211 9.699835 9.010190 7.800270 21 C 8.220004 9.474711 9.917351 9.189207 7.883865 22 C 7.281875 8.563230 8.981665 8.211588 6.858646 23 H 7.636749 8.952431 9.394741 8.616919 7.234038 24 H 9.174092 10.457538 10.939308 10.220239 8.897509 25 H 9.037688 10.169401 10.583979 9.930111 8.763412 26 H 7.281162 8.240025 8.519862 7.886097 6.873952 27 H 5.229435 6.234650 6.431549 5.670843 4.536019 28 H 5.875274 7.132749 7.465298 6.632073 5.247881 29 H 4.571708 5.564186 5.551538 4.521093 3.208449 30 H 4.445208 5.387904 5.336102 4.299462 3.022935 11 12 13 14 15 11 H 0.000000 12 H 2.458658 0.000000 13 H 4.282598 2.479124 0.000000 14 H 4.946054 4.287833 2.481530 0.000000 15 H 4.292828 4.947969 4.290041 2.467209 0.000000 16 C 4.113055 6.544265 7.899340 7.458767 5.445294 17 C 5.067235 7.407250 8.687701 8.149206 6.092165 18 C 5.028008 7.145867 8.358643 7.902279 6.045803 19 C 6.314409 8.306304 9.432374 8.906361 7.075111 20 C 7.429678 9.547400 10.683568 10.028563 8.028149 21 C 7.465145 9.753722 10.950909 10.230322 8.067914 22 C 6.411403 8.784365 10.037866 9.365182 7.177567 23 H 6.767534 9.196433 10.466244 9.752627 7.497576 24 H 8.470599 10.792069 11.982364 11.191313 8.963644 25 H 8.413115 10.456006 11.542084 10.859106 8.898312 26 H 6.597069 8.361344 9.403764 8.949581 7.318204 27 H 4.209229 6.179431 7.388429 7.082456 5.440651 28 H 4.765210 7.197379 8.528867 8.007171 5.911824 29 H 2.541483 4.940390 6.551051 6.571145 5.021209 30 H 2.370889 4.705472 6.320521 6.399274 4.938452 16 17 18 19 20 16 C 0.000000 17 C 1.462379 0.000000 18 C 2.518400 1.403150 0.000000 19 C 3.783871 2.427040 1.387057 0.000000 20 C 4.273979 2.812324 2.412704 1.393245 0.000000 21 C 3.754475 2.430996 2.779521 2.404879 1.391287 22 C 2.469080 1.402303 2.404153 2.772796 2.408311 23 H 2.659497 2.149127 3.387409 3.857129 3.389290 24 H 4.612358 3.408405 3.863215 3.389690 2.150050 25 H 5.357383 3.895777 3.394197 2.152894 1.083455 26 H 4.657285 3.404963 2.141568 1.083841 2.150149 27 H 2.756382 2.159116 1.083197 2.135324 3.387359 28 H 1.083016 2.160859 3.446994 4.587616 4.818092 29 H 2.118153 3.468027 4.107863 5.481456 6.219780 30 H 2.132970 2.791218 2.795045 4.125257 5.138199 21 22 23 24 25 21 C 0.000000 22 C 1.388106 0.000000 23 H 2.144062 1.084366 0.000000 24 H 1.083710 2.143797 2.464726 0.000000 25 H 2.152002 3.391645 4.285342 2.481705 0.000000 26 H 3.388381 3.856611 4.940925 4.287532 2.479648 27 H 3.862539 3.392411 4.291323 4.946230 4.278974 28 H 4.006817 2.620264 2.347441 4.671705 5.880819 29 H 5.827104 4.556119 4.618938 6.690084 7.292069 30 H 5.141310 4.147841 4.635249 6.152983 6.146869 26 27 28 29 30 26 H 0.000000 27 H 2.450493 0.000000 28 H 5.545113 3.816079 0.000000 29 H 6.150296 3.814956 2.409546 0.000000 30 H 4.593586 2.197176 3.063651 1.836185 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.248326 0.182473 1.582635 2 6 0 1.137654 0.789290 0.021965 3 7 0 0.471541 1.597814 -0.583404 4 8 0 -0.633718 2.124327 -0.606975 5 6 0 2.457346 0.207647 -0.039288 6 6 0 3.306423 0.504861 -1.120065 7 6 0 4.575355 -0.047852 -1.183436 8 6 0 5.024058 -0.905219 -0.180576 9 6 0 4.189742 -1.203799 0.890156 10 6 0 2.915825 -0.653540 0.964576 11 1 0 2.278257 -0.889127 1.805632 12 1 0 4.529968 -1.867853 1.675654 13 1 0 6.016571 -1.335510 -0.235543 14 1 0 5.218739 0.190998 -2.021945 15 1 0 2.957166 1.169499 -1.899703 16 6 0 -1.463923 0.723982 1.247789 17 6 0 -2.527875 0.050791 0.503896 18 6 0 -2.340107 -1.169755 -0.162317 19 6 0 -3.385986 -1.779568 -0.839217 20 6 0 -4.647248 -1.188363 -0.867933 21 6 0 -4.849590 0.024114 -0.216290 22 6 0 -3.801365 0.636024 0.457229 23 1 0 -3.962984 1.585480 0.955489 24 1 0 -5.825007 0.495904 -0.236388 25 1 0 -5.462042 -1.666907 -1.398011 26 1 0 -3.217582 -2.719932 -1.351142 27 1 0 -1.365155 -1.641754 -0.163304 28 1 0 -1.728499 1.686551 1.667768 29 1 0 0.340424 0.660600 2.355437 30 1 0 -0.062787 -0.873776 1.430945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1836352 0.2040925 0.1964475 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1042.1859047325 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.14D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 7.76D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001023 -0.000218 0.000052 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473770983 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210040 -0.000000295 0.000237518 2 6 -0.000392518 -0.000123429 -0.000550649 3 7 0.000263474 0.000223404 0.000614634 4 8 0.000142546 -0.000065557 -0.000290456 5 6 0.000029975 0.000013130 0.000124544 6 6 -0.000044870 -0.000115768 -0.000034427 7 6 0.000005348 0.000014536 -0.000037975 8 6 0.000027389 0.000006022 -0.000022399 9 6 0.000004610 -0.000005717 0.000014530 10 6 -0.000020201 0.000114433 0.000018082 11 1 -0.000003005 -0.000024976 0.000061004 12 1 0.000029873 -0.000003954 0.000030582 13 1 0.000035776 -0.000002475 -0.000023222 14 1 -0.000005829 0.000002492 -0.000041772 15 1 -0.000036803 0.000002990 -0.000019999 16 6 0.000174688 -0.000031734 -0.000087589 17 6 -0.000056643 -0.000024278 -0.000091690 18 6 0.000051781 0.000008644 0.000041910 19 6 0.000003951 0.000015483 -0.000005375 20 6 -0.000003150 0.000026320 0.000040193 21 6 -0.000025098 0.000008090 0.000011019 22 6 -0.000005873 -0.000001500 -0.000004087 23 1 -0.000015116 -0.000038080 0.000016663 24 1 -0.000042607 -0.000000088 0.000014788 25 1 -0.000023984 0.000040665 -0.000001157 26 1 0.000024831 0.000037039 -0.000001479 27 1 0.000026728 -0.000015208 -0.000056205 28 1 -0.000009090 -0.000031926 0.000114902 29 1 0.000029696 -0.000037852 -0.000117624 30 1 0.000044162 0.000009591 0.000045735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614634 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461467 RMS 0.000070627 Search for a saddle point. Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02769 0.00272 0.00393 0.00971 0.01526 Eigenvalues --- 0.01844 0.01882 0.02006 0.02037 0.02065 Eigenvalues --- 0.02079 0.02098 0.02124 0.02131 0.02133 Eigenvalues --- 0.02136 0.02145 0.02148 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02304 0.02776 0.03610 Eigenvalues --- 0.04266 0.06405 0.07127 0.10025 0.11956 Eigenvalues --- 0.15866 0.15932 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.21730 0.21999 0.22000 0.22001 Eigenvalues --- 0.22015 0.22126 0.23459 0.23482 0.24355 Eigenvalues --- 0.24908 0.25000 0.25092 0.31492 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35242 0.35250 0.35264 0.35285 0.35347 Eigenvalues --- 0.35454 0.35801 0.36807 0.39318 0.41183 Eigenvalues --- 0.41345 0.41751 0.41836 0.44986 0.45017 Eigenvalues --- 0.45425 0.46301 0.46337 0.46361 0.46973 Eigenvalues --- 0.49770 0.51600 0.93352 0.97605 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D17 D18 1 0.78729 0.28956 0.23101 -0.20458 -0.19492 D15 D16 D9 D8 A2 1 -0.16454 -0.15488 -0.13133 0.12445 -0.10922 RFO step: Lambda0=1.489795685D-06 Lambda=-8.95939660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01535494 RMS(Int)= 0.00004599 Iteration 2 RMS(Cart)= 0.00009977 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10765 -0.00016 0.00000 -0.00055 -0.00055 4.10709 R2 2.59315 0.00010 0.00000 -0.00034 -0.00034 2.59281 R3 2.04620 -0.00004 0.00000 -0.00004 -0.00004 2.04615 R4 2.04675 -0.00004 0.00000 -0.00003 -0.00003 2.04673 R5 2.28640 0.00046 0.00000 0.00019 0.00019 2.28660 R6 2.72779 0.00001 0.00000 -0.00004 -0.00004 2.72775 R7 2.31394 0.00026 0.00000 0.00000 0.00000 2.31395 R8 2.65730 -0.00008 0.00000 -0.00011 -0.00011 2.65719 R9 2.64534 -0.00002 0.00000 -0.00000 -0.00000 2.64534 R10 2.61828 -0.00007 0.00000 -0.00006 -0.00006 2.61821 R11 2.04541 -0.00004 0.00000 -0.00004 -0.00004 2.04538 R12 2.63354 -0.00007 0.00000 -0.00009 -0.00009 2.63345 R13 2.04762 -0.00004 0.00000 -0.00004 -0.00004 2.04758 R14 2.62645 -0.00009 0.00000 -0.00008 -0.00008 2.62637 R15 2.04689 -0.00004 0.00000 -0.00004 -0.00004 2.04686 R16 2.62610 -0.00006 0.00000 -0.00009 -0.00009 2.62601 R17 2.04731 -0.00004 0.00000 -0.00003 -0.00003 2.04727 R18 2.04350 -0.00006 0.00000 -0.00004 -0.00004 2.04346 R19 2.76350 -0.00007 0.00000 -0.00014 -0.00014 2.76335 R20 2.04660 -0.00005 0.00000 -0.00001 -0.00001 2.04659 R21 2.65157 -0.00006 0.00000 -0.00003 -0.00003 2.65154 R22 2.64997 -0.00007 0.00000 -0.00002 -0.00002 2.64995 R23 2.62116 -0.00007 0.00000 -0.00007 -0.00007 2.62109 R24 2.04695 -0.00005 0.00000 -0.00008 -0.00008 2.04686 R25 2.63285 -0.00007 0.00000 -0.00013 -0.00013 2.63272 R26 2.04816 -0.00004 0.00000 -0.00003 -0.00003 2.04813 R27 2.62915 -0.00007 0.00000 -0.00001 -0.00001 2.62914 R28 2.04743 -0.00004 0.00000 -0.00004 -0.00004 2.04739 R29 2.62314 -0.00008 0.00000 -0.00019 -0.00020 2.62295 R30 2.04791 -0.00004 0.00000 -0.00004 -0.00004 2.04787 R31 2.04915 -0.00004 0.00000 -0.00004 -0.00004 2.04912 A1 1.85404 -0.00015 0.00000 -0.00091 -0.00091 1.85313 A2 1.61328 0.00012 0.00000 0.00259 0.00259 1.61587 A3 1.63330 0.00004 0.00000 -0.00193 -0.00193 1.63137 A4 2.07324 -0.00004 0.00000 -0.00048 -0.00048 2.07276 A5 2.09718 0.00003 0.00000 0.00095 0.00095 2.09813 A6 2.02354 0.00001 0.00000 -0.00034 -0.00034 2.02320 A7 1.76680 0.00000 0.00000 -0.00070 -0.00071 1.76609 A8 2.09546 0.00008 0.00000 0.00022 0.00022 2.09567 A9 2.42093 -0.00008 0.00000 0.00047 0.00046 2.42139 A10 2.48801 -0.00046 0.00000 0.00024 0.00024 2.48825 A11 2.09380 0.00002 0.00000 0.00017 0.00017 2.09396 A12 2.11401 -0.00000 0.00000 -0.00018 -0.00018 2.11383 A13 2.07538 -0.00002 0.00000 0.00001 0.00001 2.07539 A14 2.09884 0.00000 0.00000 -0.00003 -0.00003 2.09880 A15 2.08124 -0.00000 0.00000 -0.00004 -0.00004 2.08120 A16 2.10311 -0.00000 0.00000 0.00007 0.00007 2.10318 A17 2.10294 0.00001 0.00000 0.00001 0.00001 2.10295 A18 2.08434 -0.00000 0.00000 0.00001 0.00001 2.08435 A19 2.09591 -0.00001 0.00000 -0.00002 -0.00002 2.09588 A20 2.08665 0.00000 0.00000 0.00005 0.00005 2.08669 A21 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09773 A22 2.09879 -0.00000 0.00000 -0.00003 -0.00003 2.09876 A23 2.10189 -0.00001 0.00000 -0.00006 -0.00006 2.10184 A24 2.09639 -0.00001 0.00000 -0.00002 -0.00002 2.09637 A25 2.08490 0.00002 0.00000 0.00008 0.00008 2.08498 A26 2.10068 0.00001 0.00000 0.00002 0.00002 2.10070 A27 2.09287 -0.00000 0.00000 -0.00010 -0.00010 2.09276 A28 2.08963 -0.00001 0.00000 0.00008 0.00008 2.08971 A29 2.19811 0.00003 0.00000 0.00060 0.00060 2.19871 A30 2.06294 -0.00003 0.00000 -0.00035 -0.00035 2.06259 A31 2.01381 0.00000 0.00000 -0.00021 -0.00021 2.01360 A32 2.14670 0.00003 0.00000 0.00033 0.00033 2.14703 A33 2.07776 -0.00004 0.00000 -0.00024 -0.00024 2.07753 A34 2.05867 0.00001 0.00000 -0.00007 -0.00007 2.05861 A35 2.10975 -0.00000 0.00000 0.00003 0.00003 2.10978 A36 2.09430 0.00002 0.00000 0.00017 0.00017 2.09447 A37 2.07906 -0.00002 0.00000 -0.00018 -0.00019 2.07887 A38 2.10145 -0.00001 0.00000 -0.00002 -0.00002 2.10143 A39 2.08839 0.00000 0.00000 -0.00004 -0.00004 2.08835 A40 2.09334 0.00000 0.00000 0.00006 0.00006 2.09340 A41 2.08496 0.00001 0.00000 0.00002 0.00002 2.08497 A42 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A43 2.09983 -0.00000 0.00000 -0.00002 -0.00002 2.09981 A44 2.09625 0.00000 0.00000 -0.00001 -0.00001 2.09624 A45 2.09626 -0.00000 0.00000 0.00001 0.00001 2.09627 A46 2.09067 0.00000 0.00000 -0.00000 -0.00000 2.09067 A47 2.11526 -0.00001 0.00000 0.00004 0.00004 2.11530 A48 2.07771 0.00001 0.00000 -0.00008 -0.00008 2.07763 A49 2.09022 0.00000 0.00000 0.00004 0.00004 2.09026 D1 0.17168 -0.00002 0.00000 0.00271 0.00271 0.17439 D2 -2.96817 -0.00001 0.00000 0.00857 0.00857 -2.95960 D3 -1.93940 0.00001 0.00000 0.00248 0.00248 -1.93692 D4 1.20394 0.00002 0.00000 0.00835 0.00835 1.21228 D5 2.31589 -0.00002 0.00000 0.00274 0.00275 2.31864 D6 -0.82396 -0.00001 0.00000 0.00861 0.00861 -0.81535 D7 1.65211 -0.00001 0.00000 -0.00403 -0.00403 1.64808 D8 -1.63468 0.00003 0.00000 -0.00364 -0.00364 -1.63832 D9 -2.84829 0.00003 0.00000 -0.00166 -0.00166 -2.84995 D10 0.14811 0.00007 0.00000 -0.00127 -0.00127 0.14684 D11 -0.16556 0.00004 0.00000 -0.00145 -0.00145 -0.16701 D12 2.83084 0.00007 0.00000 -0.00106 -0.00106 2.82977 D13 -0.01847 -0.00004 0.00000 -0.00154 -0.00154 -0.02001 D14 3.12083 -0.00005 0.00000 -0.00923 -0.00923 3.11160 D15 3.03634 -0.00012 0.00000 -0.01848 -0.01848 3.01787 D16 -0.10646 -0.00012 0.00000 -0.01853 -0.01854 -0.12500 D17 -0.10265 -0.00011 0.00000 -0.00976 -0.00975 -0.11241 D18 3.03773 -0.00011 0.00000 -0.00981 -0.00981 3.02791 D19 3.13919 -0.00001 0.00000 -0.00015 -0.00015 3.13904 D20 -0.00201 -0.00000 0.00000 -0.00011 -0.00011 -0.00212 D21 -0.00121 -0.00001 0.00000 -0.00010 -0.00010 -0.00131 D22 3.14077 -0.00000 0.00000 -0.00005 -0.00005 3.14072 D23 -3.14069 0.00000 0.00000 0.00016 0.00016 -3.14053 D24 -0.00429 0.00001 0.00000 -0.00037 -0.00037 -0.00466 D25 -0.00030 0.00001 0.00000 0.00010 0.00010 -0.00020 D26 3.13610 0.00001 0.00000 -0.00043 -0.00043 3.13567 D27 0.00215 0.00001 0.00000 0.00011 0.00011 0.00226 D28 -3.14070 0.00000 0.00000 0.00012 0.00012 -3.14058 D29 -3.13984 0.00000 0.00000 0.00006 0.00006 -3.13978 D30 0.00050 -0.00000 0.00000 0.00008 0.00008 0.00057 D31 -0.00155 0.00000 0.00000 -0.00012 -0.00012 -0.00167 D32 3.14037 -0.00000 0.00000 -0.00009 -0.00009 3.14028 D33 3.14131 0.00000 0.00000 -0.00014 -0.00014 3.14117 D34 0.00004 -0.00000 0.00000 -0.00010 -0.00010 -0.00006 D35 0.00002 -0.00000 0.00000 0.00013 0.00013 0.00015 D36 -3.13975 -0.00000 0.00000 0.00012 0.00012 -3.13962 D37 3.14129 0.00000 0.00000 0.00009 0.00009 3.14138 D38 0.00152 0.00000 0.00000 0.00009 0.00009 0.00161 D39 0.00090 0.00000 0.00000 -0.00012 -0.00012 0.00078 D40 -3.13552 -0.00001 0.00000 0.00041 0.00041 -3.13511 D41 3.14068 0.00000 0.00000 -0.00012 -0.00012 3.14056 D42 0.00426 -0.00001 0.00000 0.00042 0.00042 0.00468 D43 -0.19907 0.00001 0.00000 0.01007 0.01007 -0.18900 D44 2.93207 0.00003 0.00000 0.01312 0.01312 2.94518 D45 3.08413 -0.00002 0.00000 0.00970 0.00970 3.09383 D46 -0.06791 -0.00000 0.00000 0.01275 0.01275 -0.05516 D47 3.12530 0.00002 0.00000 0.00253 0.00253 3.12782 D48 -0.03028 0.00003 0.00000 0.00416 0.00416 -0.02611 D49 -0.00595 0.00000 0.00000 -0.00049 -0.00049 -0.00644 D50 3.12166 0.00001 0.00000 0.00114 0.00114 3.12281 D51 -3.12196 -0.00002 0.00000 -0.00208 -0.00208 -3.12404 D52 0.02323 -0.00001 0.00000 -0.00167 -0.00167 0.02156 D53 0.00971 0.00000 0.00000 0.00082 0.00082 0.01053 D54 -3.12829 0.00001 0.00000 0.00123 0.00123 -3.12706 D55 -0.00130 0.00000 0.00000 -0.00006 -0.00006 -0.00136 D56 3.13646 0.00000 0.00000 0.00053 0.00053 3.13698 D57 -3.12903 -0.00001 0.00000 -0.00169 -0.00169 -3.13072 D58 0.00872 -0.00001 0.00000 -0.00110 -0.00110 0.00763 D59 0.00500 -0.00000 0.00000 0.00031 0.00031 0.00531 D60 3.14099 0.00001 0.00000 0.00007 0.00007 3.14106 D61 -3.13275 -0.00000 0.00000 -0.00028 -0.00028 -3.13303 D62 0.00325 0.00001 0.00000 -0.00052 -0.00052 0.00273 D63 -0.00128 0.00001 0.00000 0.00001 0.00001 -0.00127 D64 3.13585 0.00000 0.00000 -0.00039 -0.00039 3.13546 D65 -3.13727 -0.00000 0.00000 0.00025 0.00025 -3.13702 D66 -0.00014 -0.00001 0.00000 -0.00015 -0.00015 -0.00029 D67 -0.00621 -0.00000 0.00000 -0.00059 -0.00059 -0.00679 D68 3.13177 -0.00001 0.00000 -0.00100 -0.00100 3.13077 D69 3.13983 -0.00000 0.00000 -0.00019 -0.00019 3.13965 D70 -0.00537 -0.00001 0.00000 -0.00060 -0.00060 -0.00597 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.065464 0.001800 NO RMS Displacement 0.015380 0.001200 NO Predicted change in Energy=-3.742668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006447 -0.005546 0.037525 2 6 0 0.007441 -0.015816 2.210881 3 7 0 1.194563 -0.016618 2.445147 4 8 0 2.292555 -0.028668 1.903263 5 6 0 -1.241340 -0.029063 2.934725 6 6 0 -1.241779 -0.185999 4.332065 7 6 0 -2.436889 -0.196508 5.032928 8 6 0 -3.650666 -0.054717 4.363115 9 6 0 -3.657574 0.100114 2.981970 10 6 0 -2.464643 0.113883 2.269383 11 1 0 -2.482765 0.241090 1.195693 12 1 0 -4.595913 0.212910 2.452359 13 1 0 -4.582188 -0.064843 4.915725 14 1 0 -2.421539 -0.317360 6.109592 15 1 0 -0.299021 -0.297790 4.851900 16 6 0 1.304079 -0.232035 -0.346395 17 6 0 1.887002 -1.531005 -0.679873 18 6 0 1.233260 -2.748040 -0.434451 19 6 0 1.820881 -3.954894 -0.783778 20 6 0 3.075641 -3.979164 -1.388695 21 6 0 3.739844 -2.781718 -1.634909 22 6 0 3.153296 -1.574627 -1.280726 23 1 0 3.680276 -0.645235 -1.466009 24 1 0 4.718763 -2.788687 -2.099718 25 1 0 3.532237 -4.923502 -1.659943 26 1 0 1.299976 -4.883469 -0.581100 27 1 0 0.261558 -2.754056 0.044067 28 1 0 1.935063 0.625015 -0.546977 29 1 0 -0.381074 1.004559 -0.006311 30 1 0 -0.728584 -0.798034 -0.031453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173380 0.000000 3 N 2.684843 1.210017 0.000000 4 O 2.950898 2.305763 1.224487 0.000000 5 C 3.154567 1.443461 2.484647 3.681349 0.000000 6 C 4.475902 2.467576 3.086246 4.291311 1.406125 7 C 5.564207 3.737826 4.462781 5.673677 2.420708 8 C 5.664593 4.244452 5.211171 6.432218 2.801036 9 C 4.701699 3.747046 4.883139 6.048490 2.420146 10 C 3.331927 2.476175 3.665749 4.773395 1.399851 11 H 2.756513 2.701432 3.892338 4.834988 2.153683 12 H 5.202006 4.615355 5.795028 6.914540 3.397703 13 H 6.697456 5.327596 6.283067 7.505886 3.884186 14 H 6.546933 4.603348 5.157015 6.324494 3.399377 15 H 4.832900 2.673651 2.846456 3.934864 2.153077 16 C 1.372056 2.875357 2.801981 2.465645 4.157656 17 C 2.525504 3.766299 3.540986 3.015640 5.010756 18 C 3.041234 3.995680 3.969161 3.739251 4.986766 19 C 4.423128 5.269998 5.131105 4.780996 6.214227 20 C 5.219549 6.170813 5.825681 5.201599 7.275410 21 C 4.943928 6.030850 5.547169 4.710901 7.298689 22 C 3.755324 4.951527 4.488447 3.642616 6.282645 23 H 4.020801 5.235018 4.676651 3.695662 6.630870 24 H 5.875338 6.961798 6.384367 5.433972 8.275505 25 H 6.284813 7.175851 6.811313 6.180020 8.237326 26 H 5.084294 5.758459 5.731973 5.543137 6.510343 27 H 2.760332 3.501088 3.758889 3.874184 4.247375 28 H 2.111589 3.425226 3.148466 2.561011 4.758110 29 H 1.082777 2.471447 3.087892 3.444172 3.233902 30 H 1.083083 2.486295 3.231510 3.669106 3.106839 6 7 8 9 10 6 C 0.000000 7 C 1.385498 0.000000 8 C 2.412661 1.393560 0.000000 9 C 2.782208 2.405095 1.389813 0.000000 10 C 2.416606 2.781060 2.412217 1.389624 0.000000 11 H 3.399894 3.862379 3.388813 2.142624 1.081351 12 H 3.865571 3.389446 2.148512 1.083370 2.141401 13 H 3.393180 2.152529 1.083150 2.149774 3.393975 14 H 2.137449 1.083534 2.151724 3.388817 3.864587 15 H 1.082367 2.147907 3.395809 3.864562 3.395407 16 C 5.326490 6.552344 6.838159 5.983839 4.600567 17 C 6.059524 7.287867 7.633932 6.841927 5.508228 18 C 5.950592 7.062049 7.356858 6.610914 5.401464 19 C 7.053816 8.129461 8.464025 7.787004 6.651500 20 C 8.108965 9.270044 9.681312 9.004411 7.799315 21 C 8.195066 9.449624 9.901134 9.183808 7.881857 22 C 7.262809 8.544683 8.969781 8.207515 6.856791 23 H 7.619396 8.936288 9.384568 8.613020 7.231144 24 H 9.147124 10.430598 10.922002 10.214292 8.894677 25 H 9.007737 10.137527 10.562972 9.923581 8.762272 26 H 7.257130 8.212738 8.501232 7.880918 6.875401 27 H 5.219374 6.221848 6.422312 5.668965 4.539744 28 H 5.878360 7.136119 7.468026 6.633746 5.248862 29 H 4.580365 5.573407 5.559153 4.525848 3.211440 30 H 4.436017 5.378484 5.329475 4.297252 3.023134 11 12 13 14 15 11 H 0.000000 12 H 2.458739 0.000000 13 H 4.282500 2.479013 0.000000 14 H 4.945909 4.287708 2.481428 0.000000 15 H 4.292666 4.947918 4.289971 2.467236 0.000000 16 C 4.116074 6.545296 7.897214 7.454345 5.440268 17 C 5.074735 7.408124 8.678177 8.132237 6.074539 18 C 5.039952 7.147039 8.345260 7.879737 6.024709 19 C 6.328188 8.307733 9.413614 8.874026 7.044804 20 C 7.442143 9.548818 10.663487 9.992602 7.992865 21 C 7.474660 9.754918 10.933821 10.198676 8.034987 22 C 6.418307 8.785298 10.025625 9.342179 7.152476 23 H 6.771507 9.197029 10.456180 9.732902 7.474724 24 H 8.479463 10.793247 11.964257 11.157246 8.927918 25 H 8.426620 10.457561 11.519108 10.818024 8.858885 26 H 6.612657 8.362802 9.382648 8.914279 7.287162 27 H 4.222376 6.180436 7.377451 7.065910 5.427960 28 H 4.764610 7.198577 8.531798 8.011115 5.915283 29 H 2.538662 4.943343 6.558919 6.581431 5.030413 30 H 2.379668 4.706120 6.313668 6.388237 4.927667 16 17 18 19 20 16 C 0.000000 17 C 1.462303 0.000000 18 C 2.518541 1.403133 0.000000 19 C 3.783922 2.427015 1.387020 0.000000 20 C 4.273851 2.812254 2.412595 1.393174 0.000000 21 C 3.754212 2.430926 2.779424 2.404825 1.391282 22 C 2.468833 1.402294 2.404083 2.772716 2.408212 23 H 2.659058 2.149054 3.387298 3.857023 3.389195 24 H 4.612015 3.408313 3.863094 3.389609 2.150032 25 H 5.357235 3.895686 3.394077 2.152813 1.083434 26 H 4.657353 3.404903 2.141498 1.083823 2.150108 27 H 2.756792 2.159168 1.083153 2.135141 3.387146 28 H 1.083010 2.160647 3.447128 4.587448 4.817455 29 H 2.117678 3.467988 4.107478 5.481718 6.220720 30 H 2.133369 2.792666 2.795311 4.126928 5.141383 21 22 23 24 25 21 C 0.000000 22 C 1.388003 0.000000 23 H 2.143976 1.084346 0.000000 24 H 1.083687 2.143683 2.464635 0.000000 25 H 2.151968 3.391513 4.285218 2.481669 0.000000 26 H 3.388337 3.856515 4.940801 4.287472 2.479616 27 H 3.862409 3.392385 4.291281 4.946078 4.278725 28 H 4.005829 2.619333 2.346045 4.670477 5.880111 29 H 5.828395 4.557204 4.620293 6.691742 7.293175 30 H 5.145185 4.151238 4.638895 6.157435 6.150289 26 27 28 29 30 26 H 0.000000 27 H 2.450213 0.000000 28 H 5.545079 3.816815 0.000000 29 H 6.150218 3.813489 2.408498 0.000000 30 H 4.594338 2.193651 3.063634 1.835957 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.247350 0.211006 1.588068 2 6 0 1.135483 0.796195 0.016792 3 7 0 0.466429 1.593976 -0.599692 4 8 0 -0.640383 2.116853 -0.630281 5 6 0 2.453689 0.210953 -0.041559 6 6 0 3.291967 0.475760 -1.138989 7 6 0 4.559449 -0.080517 -1.199422 8 6 0 5.017250 -0.909575 -0.177125 9 6 0 4.193651 -1.176066 0.910186 10 6 0 2.921305 -0.621930 0.981781 11 1 0 2.292182 -0.831947 1.835841 12 1 0 4.541127 -1.817858 1.710844 13 1 0 6.008556 -1.342863 -0.229912 14 1 0 5.194561 0.133278 -2.050875 15 1 0 2.935551 1.118364 -1.933688 16 6 0 -1.464486 0.742447 1.243556 17 6 0 -2.524500 0.055172 0.507109 18 6 0 -2.334529 -1.179206 -0.132425 19 6 0 -3.376313 -1.800019 -0.805555 20 6 0 -4.635604 -1.206318 -0.856951 21 6 0 -4.840008 0.019885 -0.232203 22 6 0 -3.795784 0.642859 0.437164 23 1 0 -3.958621 1.603246 0.913554 24 1 0 -5.813812 0.493826 -0.270458 25 1 0 -5.447232 -1.693504 -1.383960 26 1 0 -3.206281 -2.751306 -1.296282 27 1 0 -1.361403 -1.654515 -0.114327 28 1 0 -1.733582 1.709717 1.649617 29 1 0 0.338128 0.703545 2.354245 30 1 0 -0.056432 -0.846518 1.452931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781119 0.2046167 0.1970424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1042.5229698472 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.17D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 7.66D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999960 0.008902 -0.000244 -0.000397 Ang= 1.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473775648 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416271 0.000031146 0.000257934 2 6 -0.000103699 -0.000152327 -0.000619865 3 7 0.000077463 0.000155905 0.000836154 4 8 0.000036106 0.000021222 -0.000322827 5 6 0.000032399 0.000093667 0.000116939 6 6 -0.000008710 -0.000139374 -0.000047658 7 6 0.000002228 0.000025538 0.000002191 8 6 0.000007700 0.000007577 0.000003834 9 6 -0.000009045 -0.000027418 -0.000015604 10 6 0.000003083 0.000138323 0.000007469 11 1 0.000000642 -0.000032677 0.000023842 12 1 0.000022038 -0.000001572 0.000020982 13 1 0.000024398 -0.000001603 -0.000014057 14 1 -0.000005507 -0.000002849 -0.000028671 15 1 -0.000027255 0.000001724 -0.000007763 16 6 0.000273884 -0.000028544 -0.000278199 17 6 0.000065571 -0.000068426 0.000092242 18 6 -0.000006345 0.000058486 -0.000039447 19 6 -0.000018077 -0.000007618 -0.000040493 20 6 0.000032942 -0.000000207 0.000059104 21 6 0.000004669 -0.000010529 0.000009431 22 6 -0.000055638 0.000017299 -0.000106477 23 1 -0.000016432 -0.000029688 0.000001615 24 1 -0.000027782 -0.000004465 0.000007155 25 1 -0.000020843 0.000026107 -0.000013772 26 1 0.000023443 0.000023233 0.000001738 27 1 0.000021968 -0.000010721 -0.000011996 28 1 0.000019294 -0.000038561 0.000169300 29 1 0.000008685 -0.000021568 -0.000102275 30 1 0.000059091 -0.000022079 0.000039176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836154 RMS 0.000142018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631801 RMS 0.000075313 Search for a saddle point. Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03050 0.00127 0.00398 0.00927 0.01464 Eigenvalues --- 0.01844 0.01899 0.02007 0.02039 0.02067 Eigenvalues --- 0.02079 0.02098 0.02124 0.02131 0.02133 Eigenvalues --- 0.02136 0.02145 0.02148 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02301 0.02790 0.03693 Eigenvalues --- 0.04278 0.06409 0.07123 0.10021 0.11951 Eigenvalues --- 0.15866 0.15932 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.21806 0.21999 0.22000 0.22001 Eigenvalues --- 0.22017 0.22165 0.23459 0.23483 0.24372 Eigenvalues --- 0.24908 0.25001 0.25103 0.31774 0.35114 Eigenvalues --- 0.35167 0.35185 0.35206 0.35216 0.35231 Eigenvalues --- 0.35241 0.35250 0.35264 0.35285 0.35347 Eigenvalues --- 0.35456 0.35772 0.36782 0.39324 0.41184 Eigenvalues --- 0.41344 0.41751 0.41838 0.44987 0.45017 Eigenvalues --- 0.45426 0.46297 0.46337 0.46361 0.46973 Eigenvalues --- 0.49831 0.51436 0.93371 0.97826 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D17 D18 1 0.80514 0.30392 0.22968 -0.16369 -0.15439 D46 D9 D45 D8 A2 1 -0.14261 -0.13600 -0.13207 0.12970 -0.11961 RFO step: Lambda0=1.439779939D-06 Lambda=-1.26772536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02470002 RMS(Int)= 0.00012241 Iteration 2 RMS(Cart)= 0.00032095 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10709 -0.00005 0.00000 0.00134 0.00134 4.10843 R2 2.59281 0.00033 0.00000 0.00048 0.00048 2.59329 R3 2.04615 -0.00002 0.00000 0.00007 0.00007 2.04622 R4 2.04673 -0.00003 0.00000 -0.00001 -0.00001 2.04672 R5 2.28660 0.00021 0.00000 -0.00003 -0.00003 2.28657 R6 2.72775 -0.00001 0.00000 -0.00018 -0.00018 2.72757 R7 2.31395 0.00018 0.00000 -0.00007 -0.00007 2.31388 R8 2.65719 -0.00005 0.00000 -0.00007 -0.00007 2.65712 R9 2.64534 -0.00001 0.00000 0.00018 0.00018 2.64551 R10 2.61821 -0.00002 0.00000 0.00013 0.00013 2.61834 R11 2.04538 -0.00003 0.00000 0.00000 0.00000 2.04538 R12 2.63345 -0.00003 0.00000 0.00003 0.00003 2.63347 R13 2.04758 -0.00003 0.00000 0.00000 0.00000 2.04758 R14 2.62637 -0.00003 0.00000 0.00017 0.00017 2.62654 R15 2.04686 -0.00003 0.00000 0.00001 0.00001 2.04686 R16 2.62601 -0.00003 0.00000 -0.00002 -0.00002 2.62599 R17 2.04727 -0.00003 0.00000 -0.00000 -0.00000 2.04727 R18 2.04346 -0.00003 0.00000 0.00008 0.00008 2.04354 R19 2.76335 0.00002 0.00000 0.00038 0.00038 2.76373 R20 2.04659 -0.00005 0.00000 -0.00009 -0.00009 2.04650 R21 2.65154 -0.00006 0.00000 -0.00004 -0.00004 2.65149 R22 2.64995 -0.00002 0.00000 0.00023 0.00023 2.65018 R23 2.62109 -0.00001 0.00000 0.00021 0.00021 2.62130 R24 2.04686 -0.00002 0.00000 -0.00003 -0.00003 2.04683 R25 2.63272 -0.00003 0.00000 -0.00004 -0.00004 2.63268 R26 2.04813 -0.00003 0.00000 0.00000 0.00000 2.04813 R27 2.62914 -0.00004 0.00000 0.00011 0.00011 2.62925 R28 2.04739 -0.00003 0.00000 0.00001 0.00001 2.04741 R29 2.62295 -0.00002 0.00000 -0.00002 -0.00002 2.62293 R30 2.04787 -0.00003 0.00000 0.00001 0.00001 2.04788 R31 2.04912 -0.00003 0.00000 -0.00004 -0.00004 2.04907 A1 1.85313 0.00012 0.00000 0.00074 0.00074 1.85387 A2 1.61587 -0.00002 0.00000 0.00312 0.00312 1.61899 A3 1.63137 -0.00002 0.00000 -0.00358 -0.00358 1.62779 A4 2.07276 -0.00002 0.00000 -0.00062 -0.00062 2.07214 A5 2.09813 -0.00005 0.00000 0.00098 0.00098 2.09911 A6 2.02320 0.00003 0.00000 -0.00051 -0.00050 2.02269 A7 1.76609 0.00027 0.00000 0.00113 0.00111 1.76720 A8 2.09567 -0.00007 0.00000 -0.00092 -0.00094 2.09474 A9 2.42139 -0.00020 0.00000 -0.00031 -0.00032 2.42106 A10 2.48825 -0.00063 0.00000 -0.00081 -0.00081 2.48744 A11 2.09396 0.00003 0.00000 0.00051 0.00051 2.09448 A12 2.11383 -0.00003 0.00000 -0.00066 -0.00066 2.11317 A13 2.07539 0.00000 0.00000 0.00015 0.00015 2.07554 A14 2.09880 -0.00000 0.00000 -0.00010 -0.00010 2.09870 A15 2.08120 0.00001 0.00000 0.00002 0.00002 2.08122 A16 2.10318 -0.00001 0.00000 0.00008 0.00008 2.10326 A17 2.10295 0.00000 0.00000 -0.00003 -0.00003 2.10292 A18 2.08435 0.00000 0.00000 0.00008 0.00008 2.08443 A19 2.09588 -0.00001 0.00000 -0.00005 -0.00005 2.09583 A20 2.08669 0.00000 0.00000 0.00014 0.00014 2.08683 A21 2.09773 -0.00000 0.00000 -0.00007 -0.00007 2.09766 A22 2.09876 -0.00000 0.00000 -0.00007 -0.00007 2.09869 A23 2.10184 -0.00001 0.00000 -0.00013 -0.00013 2.10171 A24 2.09637 -0.00000 0.00000 -0.00004 -0.00004 2.09633 A25 2.08498 0.00001 0.00000 0.00016 0.00016 2.08514 A26 2.10070 0.00000 0.00000 -0.00003 -0.00003 2.10067 A27 2.09276 -0.00000 0.00000 -0.00029 -0.00029 2.09247 A28 2.08971 0.00000 0.00000 0.00032 0.00032 2.09003 A29 2.19871 -0.00002 0.00000 0.00098 0.00098 2.19969 A30 2.06259 0.00001 0.00000 -0.00040 -0.00040 2.06219 A31 2.01360 0.00002 0.00000 -0.00035 -0.00035 2.01326 A32 2.14703 -0.00001 0.00000 0.00038 0.00038 2.14741 A33 2.07753 0.00001 0.00000 -0.00014 -0.00014 2.07738 A34 2.05861 -0.00000 0.00000 -0.00026 -0.00026 2.05835 A35 2.10978 0.00000 0.00000 0.00013 0.00013 2.10990 A36 2.09447 0.00001 0.00000 0.00023 0.00023 2.09470 A37 2.07887 -0.00001 0.00000 -0.00035 -0.00035 2.07852 A38 2.10143 0.00000 0.00000 0.00005 0.00005 2.10148 A39 2.08835 0.00000 0.00000 -0.00005 -0.00005 2.08830 A40 2.09340 -0.00001 0.00000 -0.00000 -0.00000 2.09340 A41 2.08497 -0.00000 0.00000 -0.00008 -0.00008 2.08489 A42 2.09839 0.00000 0.00000 0.00006 0.00006 2.09845 A43 2.09981 0.00000 0.00000 0.00002 0.00002 2.09983 A44 2.09624 -0.00000 0.00000 -0.00002 -0.00002 2.09622 A45 2.09627 -0.00001 0.00000 -0.00006 -0.00006 2.09620 A46 2.09067 0.00001 0.00000 0.00008 0.00008 2.09075 A47 2.11530 0.00000 0.00000 0.00020 0.00020 2.11550 A48 2.07763 0.00000 0.00000 -0.00021 -0.00021 2.07742 A49 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 D1 0.17439 0.00003 0.00000 0.00798 0.00798 0.18237 D2 -2.95960 0.00001 0.00000 0.01745 0.01745 -2.94214 D3 -1.93692 0.00003 0.00000 0.00733 0.00733 -1.92960 D4 1.21228 0.00001 0.00000 0.01680 0.01680 1.22908 D5 2.31864 -0.00000 0.00000 0.00784 0.00784 2.32648 D6 -0.81535 -0.00001 0.00000 0.01731 0.01732 -0.79803 D7 1.64808 0.00005 0.00000 -0.00439 -0.00439 1.64369 D8 -1.63832 0.00007 0.00000 -0.00243 -0.00243 -1.64075 D9 -2.84995 0.00010 0.00000 -0.00039 -0.00039 -2.85034 D10 0.14684 0.00011 0.00000 0.00156 0.00156 0.14841 D11 -0.16701 0.00002 0.00000 -0.00088 -0.00088 -0.16789 D12 2.82977 0.00004 0.00000 0.00108 0.00108 2.83085 D13 -0.02001 0.00001 0.00000 -0.00063 -0.00062 -0.02063 D14 3.11160 0.00003 0.00000 -0.01305 -0.01306 3.09854 D15 3.01787 -0.00010 0.00000 -0.03621 -0.03621 2.98166 D16 -0.12500 -0.00009 0.00000 -0.03526 -0.03526 -0.16026 D17 -0.11241 -0.00013 0.00000 -0.02214 -0.02214 -0.13454 D18 3.02791 -0.00012 0.00000 -0.02118 -0.02119 3.00673 D19 3.13904 -0.00000 0.00000 -0.00005 -0.00005 3.13899 D20 -0.00212 0.00000 0.00000 0.00053 0.00053 -0.00159 D21 -0.00131 -0.00001 0.00000 -0.00098 -0.00098 -0.00229 D22 3.14072 -0.00001 0.00000 -0.00040 -0.00040 3.14032 D23 -3.14053 -0.00001 0.00000 -0.00075 -0.00075 -3.14129 D24 -0.00466 0.00001 0.00000 -0.00082 -0.00082 -0.00548 D25 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 D26 3.13567 0.00002 0.00000 0.00012 0.00012 3.13580 D27 0.00226 0.00001 0.00000 0.00106 0.00106 0.00332 D28 -3.14058 0.00000 0.00000 0.00049 0.00049 -3.14009 D29 -3.13978 0.00000 0.00000 0.00047 0.00047 -3.13931 D30 0.00057 -0.00000 0.00000 -0.00010 -0.00010 0.00047 D31 -0.00167 -0.00000 0.00000 -0.00033 -0.00033 -0.00200 D32 3.14028 -0.00001 0.00000 -0.00056 -0.00056 3.13972 D33 3.14117 0.00001 0.00000 0.00025 0.00025 3.14142 D34 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D35 0.00015 -0.00001 0.00000 -0.00047 -0.00047 -0.00032 D36 -3.13962 -0.00001 0.00000 0.00007 0.00007 -3.13955 D37 3.14138 -0.00000 0.00000 -0.00024 -0.00024 3.14115 D38 0.00161 0.00000 0.00000 0.00030 0.00030 0.00192 D39 0.00078 0.00001 0.00000 0.00054 0.00054 0.00131 D40 -3.13511 -0.00001 0.00000 0.00060 0.00060 -3.13450 D41 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D42 0.00468 -0.00001 0.00000 0.00006 0.00006 0.00474 D43 -0.18900 -0.00000 0.00000 0.02339 0.02339 -0.16562 D44 2.94518 -0.00005 0.00000 0.02014 0.02014 2.96532 D45 3.09383 -0.00002 0.00000 0.02149 0.02149 3.11532 D46 -0.05516 -0.00006 0.00000 0.01824 0.01824 -0.03692 D47 3.12782 -0.00002 0.00000 -0.00106 -0.00106 3.12676 D48 -0.02611 -0.00002 0.00000 -0.00002 -0.00002 -0.02614 D49 -0.00644 0.00003 0.00000 0.00215 0.00215 -0.00429 D50 3.12281 0.00002 0.00000 0.00319 0.00319 3.12600 D51 -3.12404 0.00001 0.00000 0.00036 0.00036 -3.12368 D52 0.02156 0.00002 0.00000 0.00171 0.00171 0.02326 D53 0.01053 -0.00004 0.00000 -0.00272 -0.00272 0.00781 D54 -3.12706 -0.00002 0.00000 -0.00137 -0.00137 -3.12843 D55 -0.00136 -0.00000 0.00000 -0.00026 -0.00026 -0.00162 D56 3.13698 -0.00001 0.00000 0.00017 0.00017 3.13715 D57 -3.13072 0.00000 0.00000 -0.00129 -0.00129 -3.13201 D58 0.00763 -0.00000 0.00000 -0.00087 -0.00087 0.00676 D59 0.00531 -0.00002 0.00000 -0.00114 -0.00114 0.00417 D60 3.14106 0.00001 0.00000 -0.00002 -0.00002 3.14105 D61 -3.13303 -0.00001 0.00000 -0.00156 -0.00156 -3.13459 D62 0.00273 0.00001 0.00000 -0.00044 -0.00044 0.00229 D63 -0.00127 0.00001 0.00000 0.00058 0.00058 -0.00070 D64 3.13546 0.00002 0.00000 0.00076 0.00076 3.13621 D65 -3.13702 -0.00001 0.00000 -0.00055 -0.00055 -3.13757 D66 -0.00029 -0.00001 0.00000 -0.00037 -0.00037 -0.00066 D67 -0.00679 0.00002 0.00000 0.00139 0.00139 -0.00540 D68 3.13077 0.00000 0.00000 0.00003 0.00003 3.13080 D69 3.13965 0.00001 0.00000 0.00121 0.00121 3.14086 D70 -0.00597 -0.00000 0.00000 -0.00015 -0.00015 -0.00612 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.106994 0.001800 NO RMS Displacement 0.024769 0.001200 NO Predicted change in Energy=-5.660357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000992 -0.000485 0.026358 2 6 0 0.009605 0.010803 2.200393 3 7 0 1.197429 0.022850 2.430671 4 8 0 2.293235 0.014687 1.884392 5 6 0 -1.236179 -0.018187 2.928745 6 6 0 -1.231710 -0.205000 4.322362 7 6 0 -2.424482 -0.230571 5.026946 8 6 0 -3.640596 -0.075792 4.364254 9 6 0 -3.652408 0.107717 2.986569 10 6 0 -2.461857 0.137730 2.270526 11 1 0 -2.483282 0.287745 1.199801 12 1 0 -4.592676 0.230847 2.462712 13 1 0 -4.570237 -0.098312 4.919667 14 1 0 -2.405523 -0.373979 6.100781 15 1 0 -0.287114 -0.327293 4.836465 16 6 0 1.295097 -0.229620 -0.362077 17 6 0 1.880222 -1.531436 -0.681178 18 6 0 1.220643 -2.746252 -0.440566 19 6 0 1.810622 -3.955720 -0.777089 20 6 0 3.073594 -3.984912 -1.364390 21 6 0 3.743039 -2.789617 -1.607166 22 6 0 3.153778 -1.580002 -1.266384 23 1 0 3.684686 -0.652318 -1.448851 24 1 0 4.728011 -2.800338 -2.058943 25 1 0 3.531992 -4.931203 -1.625636 26 1 0 1.284828 -4.882415 -0.578464 27 1 0 0.241856 -2.748799 0.023284 28 1 0 1.923211 0.626151 -0.576400 29 1 0 -0.390274 1.008408 -0.029149 30 1 0 -0.735609 -0.794511 -0.027635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174090 0.000000 3 N 2.686536 1.210000 0.000000 4 O 2.952287 2.305394 1.224450 0.000000 5 C 3.154338 1.443368 2.484393 3.680831 0.000000 6 C 4.473494 2.467830 3.087253 4.291527 1.406090 7 C 5.561666 3.737973 4.463531 5.673857 2.420665 8 C 5.663014 4.244262 5.211042 6.431816 2.800933 9 C 4.701851 3.746706 4.882330 6.047654 2.420199 10 C 3.333354 2.475712 3.664589 4.772330 1.399946 11 H 2.760763 2.700438 3.890096 4.833047 2.153627 12 H 5.203162 4.614999 5.793928 6.913534 3.397834 13 H 6.695674 5.327411 6.282973 7.505526 3.884088 14 H 6.543691 4.603686 5.158338 6.325135 3.399378 15 H 4.829678 2.674177 2.848563 3.935719 2.153059 16 C 1.372308 2.876898 2.805836 2.470341 4.157110 17 C 2.526535 3.765788 3.544800 3.023776 5.003340 18 C 3.041324 4.005325 3.989043 3.765457 4.983028 19 C 4.423953 5.276587 5.147305 4.804220 6.206478 20 C 5.221390 6.169396 5.829634 5.211558 7.262234 21 C 4.946254 6.023154 5.540237 4.707125 7.283400 22 C 3.757476 4.943180 4.479358 3.634688 6.269776 23 H 4.023102 5.221392 4.657573 3.673083 6.616674 24 H 5.878020 6.950382 6.371187 5.422397 8.257660 25 H 6.286735 7.174199 6.815164 6.190044 8.222868 26 H 5.084524 5.769907 5.755359 5.573523 6.505129 27 H 2.759025 3.522662 3.793504 3.912637 4.252356 28 H 2.111527 3.427991 3.151699 2.562480 4.762662 29 H 1.082814 2.475071 3.089148 3.442432 3.243237 30 H 1.083077 2.483542 3.232334 3.672131 3.097326 6 7 8 9 10 6 C 0.000000 7 C 1.385567 0.000000 8 C 2.412712 1.393575 0.000000 9 C 2.782430 2.405282 1.389903 0.000000 10 C 2.416765 2.781168 2.412201 1.389616 0.000000 11 H 3.399944 3.862531 3.388996 2.142849 1.081395 12 H 3.865792 3.389582 2.148568 1.083370 2.141494 13 H 3.393216 2.152502 1.083154 2.149820 3.393955 14 H 2.137561 1.083535 2.151708 3.388963 3.864696 15 H 1.082367 2.148018 3.395891 3.864784 3.395555 16 C 5.322530 6.548040 6.835417 5.983731 4.602200 17 C 6.039781 7.266732 7.619364 6.837337 5.509293 18 C 5.929374 7.036283 7.338208 6.605833 5.406309 19 C 7.023396 8.093186 8.438189 7.779546 6.655702 20 C 8.072331 9.228927 9.652923 8.995530 7.800641 21 C 8.160127 9.412676 9.876273 9.175488 7.880773 22 C 7.235829 8.517273 8.951550 8.201230 6.855340 23 H 7.594600 8.912674 9.369329 8.607181 7.227581 24 H 9.109067 10.390942 10.895604 10.205165 8.892173 25 H 8.967081 10.091202 10.530898 9.913564 8.763583 26 H 7.226982 8.174304 8.473128 7.873194 6.881588 27 H 5.208107 6.203826 6.407997 5.666219 4.548869 28 H 5.885763 7.143801 7.473870 6.637097 5.250939 29 H 4.595217 5.589022 5.571541 4.532915 3.215282 30 H 4.417705 5.359022 5.314527 4.290357 3.021680 11 12 13 14 15 11 H 0.000000 12 H 2.459211 0.000000 13 H 4.282735 2.479007 0.000000 14 H 4.946062 4.287773 2.481332 0.000000 15 H 4.292639 4.948139 4.290047 2.467455 0.000000 16 C 4.121078 6.546551 7.894061 7.448756 5.434865 17 C 5.087992 7.408649 8.662085 8.105694 6.049106 18 C 5.061127 7.147504 8.323339 7.846399 5.997645 19 C 6.352378 8.308181 9.383389 8.826656 7.005567 20 C 7.463883 9.549399 10.631236 9.939232 7.945006 21 C 7.491081 9.755575 10.906568 10.151481 7.989089 22 C 6.430163 8.785947 10.006150 9.307816 7.117147 23 H 6.778120 9.197555 10.440723 9.703869 7.442179 24 H 8.494611 10.793917 11.935633 11.106558 8.877729 25 H 8.450091 10.458087 11.482332 10.757318 8.805697 26 H 6.640139 8.362969 9.348736 8.863239 7.248558 27 H 4.246313 6.180760 7.359068 7.041616 5.413890 28 H 4.763045 7.200642 8.537943 8.020159 5.923993 29 H 2.531868 4.947136 6.571735 6.599111 5.046675 30 H 2.394210 4.704270 6.298005 6.365764 4.907026 16 17 18 19 20 16 C 0.000000 17 C 1.462504 0.000000 18 C 2.518956 1.403110 0.000000 19 C 3.784418 2.427180 1.387132 0.000000 20 C 4.274330 2.812555 2.412707 1.393152 0.000000 21 C 3.754498 2.431165 2.779445 2.404799 1.391340 22 C 2.469007 1.402416 2.403981 2.772637 2.408241 23 H 2.658926 2.149014 3.387139 3.856922 3.389211 24 H 4.612249 3.408556 3.863120 3.389575 2.150050 25 H 5.357720 3.895994 3.394221 2.152839 1.083441 26 H 4.657835 3.405012 2.141571 1.083824 2.150087 27 H 2.757550 2.159278 1.083138 2.135013 3.387086 28 H 1.082962 2.160557 3.447486 4.587646 4.817282 29 H 2.117553 3.468587 4.106311 5.481417 6.222097 30 H 2.134179 2.795129 2.794053 4.127738 5.145444 21 22 23 24 25 21 C 0.000000 22 C 1.387995 0.000000 23 H 2.143949 1.084323 0.000000 24 H 1.083691 2.143730 2.464696 0.000000 25 H 2.152039 3.391557 4.285257 2.481694 0.000000 26 H 3.388338 3.856441 4.940710 4.287467 2.479656 27 H 3.862423 3.392435 4.291328 4.946100 4.278647 28 H 4.005212 2.618680 2.344877 4.669653 5.879903 29 H 5.830901 4.559706 4.623728 6.695031 7.294650 30 H 5.151083 4.156780 4.645329 6.164470 6.154531 26 27 28 29 30 26 H 0.000000 27 H 2.449941 0.000000 28 H 5.545434 3.817966 0.000000 29 H 6.148944 3.810373 2.407866 0.000000 30 H 4.593097 2.185698 3.064106 1.835695 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.246785 0.256416 1.591450 2 6 0 1.135823 0.812757 0.008558 3 7 0 0.467352 1.598840 -0.623360 4 8 0 -0.639662 2.120521 -0.663934 5 6 0 2.449635 0.217481 -0.044903 6 6 0 3.270970 0.426078 -1.166947 7 6 0 4.534232 -0.140416 -1.222182 8 6 0 5.003755 -0.925266 -0.170702 9 6 0 4.196511 -1.136841 0.940794 10 6 0 2.928998 -0.571189 1.007741 11 1 0 2.312598 -0.737456 1.880564 12 1 0 4.553400 -1.743912 1.764070 13 1 0 5.991441 -1.367187 -0.219763 14 1 0 5.156583 0.030123 -2.092608 15 1 0 2.905162 1.033975 -1.984361 16 6 0 -1.467125 0.771776 1.233111 17 6 0 -2.520734 0.063146 0.507390 18 6 0 -2.329007 -1.194459 -0.084546 19 6 0 -3.365398 -1.834709 -0.747955 20 6 0 -4.621097 -1.237856 -0.836608 21 6 0 -4.827706 0.010437 -0.257899 22 6 0 -3.789045 0.652293 0.402203 23 1 0 -3.953425 1.629464 0.842510 24 1 0 -5.798889 0.486570 -0.324872 25 1 0 -5.428455 -1.740219 -1.355886 26 1 0 -3.193905 -2.804010 -1.201517 27 1 0 -1.358944 -1.673864 -0.036229 28 1 0 -1.743538 1.745568 1.617988 29 1 0 0.332421 0.769075 2.349202 30 1 0 -0.046787 -0.802063 1.478856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1643965 0.2053998 0.1976947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1042.5365925093 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.22D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 7.50D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999900 0.014120 -0.000306 -0.000271 Ang= 1.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473780763 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169288 -0.000077806 0.000017312 2 6 -0.000230589 -0.000233991 -0.000388019 3 7 0.000106512 0.000212013 0.000409579 4 8 0.000283095 -0.000056873 -0.000240848 5 6 -0.000099288 0.000131175 0.000054557 6 6 -0.000030983 -0.000097610 -0.000063678 7 6 -0.000005139 0.000016388 -0.000030271 8 6 0.000025865 -0.000004742 -0.000017906 9 6 0.000020858 0.000001424 0.000010910 10 6 0.000015401 0.000101822 0.000069041 11 1 -0.000012604 -0.000030617 0.000027428 12 1 0.000023589 -0.000004968 0.000017820 13 1 0.000025268 0.000000781 -0.000015660 14 1 -0.000002117 -0.000001017 -0.000029826 15 1 -0.000027248 -0.000003030 -0.000005944 16 6 -0.000006331 -0.000030680 -0.000118321 17 6 -0.000052083 0.000058392 -0.000069752 18 6 0.000064466 -0.000031916 0.000093680 19 6 -0.000027391 0.000034969 0.000006289 20 6 -0.000003404 0.000040166 0.000029364 21 6 -0.000024233 0.000004449 0.000019213 22 6 -0.000025942 0.000017683 -0.000025984 23 1 -0.000008606 -0.000024791 0.000003072 24 1 -0.000036302 0.000007677 0.000003458 25 1 -0.000022739 0.000029485 -0.000005539 26 1 0.000019830 0.000027069 -0.000000972 27 1 0.000023040 -0.000013219 -0.000013177 28 1 0.000055990 -0.000018857 0.000244706 29 1 0.000046269 -0.000027465 -0.000009672 30 1 0.000074106 -0.000025911 0.000029138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409579 RMS 0.000097349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416120 RMS 0.000069346 Search for a saddle point. Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03371 0.00099 0.00434 0.00890 0.01454 Eigenvalues --- 0.01844 0.01901 0.02007 0.02039 0.02064 Eigenvalues --- 0.02079 0.02098 0.02124 0.02131 0.02132 Eigenvalues --- 0.02136 0.02145 0.02150 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02294 0.02800 0.03701 Eigenvalues --- 0.04305 0.06424 0.07129 0.10018 0.11951 Eigenvalues --- 0.15863 0.15933 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21861 0.21999 0.22000 0.22001 Eigenvalues --- 0.22019 0.22203 0.23459 0.23485 0.24372 Eigenvalues --- 0.24907 0.25001 0.25108 0.31807 0.35114 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35241 0.35250 0.35263 0.35286 0.35347 Eigenvalues --- 0.35456 0.35765 0.36763 0.39326 0.41184 Eigenvalues --- 0.41343 0.41751 0.41838 0.44988 0.45017 Eigenvalues --- 0.45425 0.46296 0.46337 0.46361 0.46974 Eigenvalues --- 0.49806 0.51334 0.93382 0.97959 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 D46 1 0.82043 0.31825 0.22254 -0.14200 -0.13381 D17 D18 D45 D8 A2 1 -0.13213 -0.12468 -0.12448 0.12376 -0.12279 RFO step: Lambda0=6.136536925D-07 Lambda=-8.86752153D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02026073 RMS(Int)= 0.00010499 Iteration 2 RMS(Cart)= 0.00019530 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10843 -0.00020 0.00000 -0.00143 -0.00143 4.10701 R2 2.59329 -0.00011 0.00000 -0.00070 -0.00070 2.59259 R3 2.04622 -0.00004 0.00000 -0.00010 -0.00010 2.04612 R4 2.04672 -0.00003 0.00000 -0.00001 -0.00001 2.04671 R5 2.28657 0.00042 0.00000 0.00026 0.00026 2.28683 R6 2.72757 0.00006 0.00000 0.00000 0.00000 2.72758 R7 2.31388 0.00036 0.00000 0.00019 0.00019 2.31407 R8 2.65712 -0.00008 0.00000 -0.00025 -0.00025 2.65688 R9 2.64551 -0.00006 0.00000 -0.00005 -0.00005 2.64547 R10 2.61834 -0.00005 0.00000 -0.00003 -0.00003 2.61832 R11 2.04538 -0.00003 0.00000 -0.00001 -0.00001 2.04536 R12 2.63347 -0.00007 0.00000 -0.00016 -0.00016 2.63332 R13 2.04758 -0.00003 0.00000 -0.00003 -0.00003 2.04755 R14 2.62654 -0.00007 0.00000 -0.00001 -0.00001 2.62652 R15 2.04686 -0.00003 0.00000 -0.00003 -0.00003 2.04684 R16 2.62599 -0.00006 0.00000 -0.00021 -0.00021 2.62578 R17 2.04727 -0.00003 0.00000 -0.00004 -0.00004 2.04723 R18 2.04354 -0.00003 0.00000 0.00005 0.00005 2.04359 R19 2.76373 -0.00018 0.00000 -0.00041 -0.00041 2.76332 R20 2.04650 -0.00003 0.00000 0.00000 0.00000 2.04650 R21 2.65149 -0.00003 0.00000 -0.00006 -0.00006 2.65143 R22 2.65018 -0.00008 0.00000 -0.00016 -0.00016 2.65002 R23 2.62130 -0.00010 0.00000 -0.00018 -0.00018 2.62112 R24 2.04683 -0.00003 0.00000 -0.00002 -0.00002 2.04681 R25 2.63268 -0.00005 0.00000 -0.00011 -0.00011 2.63257 R26 2.04813 -0.00003 0.00000 -0.00004 -0.00004 2.04809 R27 2.62925 -0.00005 0.00000 -0.00003 -0.00003 2.62922 R28 2.04741 -0.00003 0.00000 -0.00004 -0.00004 2.04737 R29 2.62293 -0.00008 0.00000 -0.00017 -0.00017 2.62276 R30 2.04788 -0.00003 0.00000 -0.00005 -0.00005 2.04783 R31 2.04907 -0.00003 0.00000 -0.00002 -0.00002 2.04905 A1 1.85387 -0.00025 0.00000 -0.00149 -0.00149 1.85238 A2 1.61899 0.00008 0.00000 0.00201 0.00201 1.62100 A3 1.62779 0.00010 0.00000 -0.00158 -0.00158 1.62621 A4 2.07214 -0.00003 0.00000 -0.00053 -0.00053 2.07161 A5 2.09911 0.00004 0.00000 0.00086 0.00086 2.09997 A6 2.02269 0.00003 0.00000 0.00018 0.00018 2.02287 A7 1.76720 0.00000 0.00000 -0.00055 -0.00056 1.76664 A8 2.09474 -0.00001 0.00000 -0.00013 -0.00014 2.09459 A9 2.42106 0.00001 0.00000 0.00053 0.00052 2.42158 A10 2.48744 -0.00021 0.00000 0.00024 0.00024 2.48768 A11 2.09448 -0.00001 0.00000 0.00031 0.00031 2.09478 A12 2.11317 0.00002 0.00000 -0.00040 -0.00040 2.11277 A13 2.07554 -0.00002 0.00000 0.00009 0.00009 2.07563 A14 2.09870 0.00001 0.00000 -0.00006 -0.00006 2.09863 A15 2.08122 0.00000 0.00000 0.00006 0.00006 2.08128 A16 2.10326 -0.00001 0.00000 0.00001 0.00001 2.10327 A17 2.10292 0.00001 0.00000 -0.00002 -0.00002 2.10290 A18 2.08443 -0.00000 0.00000 0.00002 0.00002 2.08445 A19 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A20 2.08683 -0.00001 0.00000 0.00007 0.00007 2.08690 A21 2.09766 0.00000 0.00000 -0.00004 -0.00004 2.09762 A22 2.09869 0.00000 0.00000 -0.00003 -0.00003 2.09866 A23 2.10171 -0.00000 0.00000 -0.00008 -0.00008 2.10163 A24 2.09633 -0.00000 0.00000 -0.00002 -0.00002 2.09631 A25 2.08514 0.00001 0.00000 0.00010 0.00010 2.08524 A26 2.10067 0.00001 0.00000 -0.00000 -0.00000 2.10067 A27 2.09247 0.00001 0.00000 -0.00016 -0.00016 2.09231 A28 2.09003 -0.00002 0.00000 0.00016 0.00016 2.09020 A29 2.19969 -0.00002 0.00000 -0.00014 -0.00014 2.19954 A30 2.06219 -0.00000 0.00000 -0.00001 -0.00001 2.06219 A31 2.01326 0.00003 0.00000 0.00017 0.00017 2.01343 A32 2.14741 -0.00001 0.00000 -0.00013 -0.00014 2.14727 A33 2.07738 -0.00003 0.00000 -0.00003 -0.00004 2.07735 A34 2.05835 0.00004 0.00000 0.00021 0.00020 2.05855 A35 2.10990 -0.00001 0.00000 -0.00006 -0.00006 2.10984 A36 2.09470 0.00002 0.00000 0.00008 0.00008 2.09478 A37 2.07852 -0.00001 0.00000 -0.00000 -0.00000 2.07852 A38 2.10148 -0.00002 0.00000 -0.00010 -0.00010 2.10137 A39 2.08830 0.00001 0.00000 0.00003 0.00003 2.08833 A40 2.09340 0.00001 0.00000 0.00008 0.00008 2.09348 A41 2.08489 0.00002 0.00000 0.00012 0.00012 2.08501 A42 2.09845 -0.00001 0.00000 -0.00007 -0.00007 2.09838 A43 2.09983 -0.00001 0.00000 -0.00005 -0.00005 2.09978 A44 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A45 2.09620 0.00001 0.00000 0.00005 0.00005 2.09625 A46 2.09075 -0.00001 0.00000 -0.00005 -0.00005 2.09070 A47 2.11550 -0.00003 0.00000 -0.00017 -0.00017 2.11533 A48 2.07742 0.00002 0.00000 0.00010 0.00010 2.07751 A49 2.09026 0.00001 0.00000 0.00007 0.00007 2.09033 D1 0.18237 -0.00006 0.00000 0.00189 0.00189 0.18426 D2 -2.94214 -0.00008 0.00000 0.00881 0.00881 -2.93333 D3 -1.92960 0.00000 0.00000 0.00205 0.00206 -1.92754 D4 1.22908 -0.00002 0.00000 0.00898 0.00898 1.23806 D5 2.32648 -0.00004 0.00000 0.00183 0.00183 2.32831 D6 -0.79803 -0.00006 0.00000 0.00875 0.00875 -0.78928 D7 1.64369 0.00001 0.00000 -0.00335 -0.00335 1.64034 D8 -1.64075 0.00008 0.00000 -0.00310 -0.00310 -1.64385 D9 -2.85034 -0.00007 0.00000 -0.00207 -0.00207 -2.85240 D10 0.14841 0.00001 0.00000 -0.00181 -0.00181 0.14660 D11 -0.16789 0.00003 0.00000 -0.00078 -0.00078 -0.16867 D12 2.83085 0.00011 0.00000 -0.00052 -0.00052 2.83033 D13 -0.02063 -0.00005 0.00000 -0.00303 -0.00303 -0.02366 D14 3.09854 -0.00002 0.00000 -0.01213 -0.01213 3.08641 D15 2.98166 -0.00009 0.00000 -0.02843 -0.02843 2.95323 D16 -0.16026 -0.00008 0.00000 -0.02800 -0.02800 -0.18826 D17 -0.13454 -0.00012 0.00000 -0.01812 -0.01812 -0.15266 D18 3.00673 -0.00011 0.00000 -0.01769 -0.01769 2.98904 D19 3.13899 -0.00000 0.00000 0.00003 0.00003 3.13901 D20 -0.00159 -0.00000 0.00000 0.00005 0.00005 -0.00154 D21 -0.00229 -0.00001 0.00000 -0.00039 -0.00039 -0.00268 D22 3.14032 -0.00001 0.00000 -0.00036 -0.00036 3.13995 D23 -3.14129 0.00000 0.00000 -0.00009 -0.00009 -3.14138 D24 -0.00548 0.00001 0.00000 -0.00031 -0.00031 -0.00579 D25 -0.00001 0.00001 0.00000 0.00033 0.00033 0.00032 D26 3.13580 0.00002 0.00000 0.00011 0.00011 3.13591 D27 0.00332 0.00000 0.00000 0.00030 0.00030 0.00362 D28 -3.14009 0.00000 0.00000 0.00014 0.00014 -3.13995 D29 -3.13931 0.00000 0.00000 0.00028 0.00028 -3.13903 D30 0.00047 -0.00000 0.00000 0.00011 0.00011 0.00059 D31 -0.00200 0.00000 0.00000 -0.00016 -0.00016 -0.00215 D32 3.13972 -0.00000 0.00000 -0.00018 -0.00018 3.13955 D33 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D34 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D35 -0.00032 -0.00000 0.00000 0.00010 0.00010 -0.00022 D36 -3.13955 -0.00001 0.00000 -0.00007 -0.00007 -3.13962 D37 3.14115 0.00000 0.00000 0.00012 0.00012 3.14126 D38 0.00192 -0.00000 0.00000 -0.00005 -0.00005 0.00186 D39 0.00131 -0.00000 0.00000 -0.00019 -0.00019 0.00112 D40 -3.13450 -0.00001 0.00000 0.00003 0.00003 -3.13447 D41 3.14056 0.00000 0.00000 -0.00002 -0.00002 3.14054 D42 0.00474 -0.00001 0.00000 0.00020 0.00020 0.00494 D43 -0.16562 -0.00007 0.00000 -0.00021 -0.00021 -0.16582 D44 2.96532 -0.00004 0.00000 0.00428 0.00428 2.96961 D45 3.11532 -0.00014 0.00000 -0.00044 -0.00044 3.11488 D46 -0.03692 -0.00012 0.00000 0.00405 0.00405 -0.03288 D47 3.12676 0.00001 0.00000 0.00311 0.00311 3.12987 D48 -0.02614 0.00001 0.00000 0.00444 0.00444 -0.02170 D49 -0.00429 -0.00001 0.00000 -0.00133 -0.00133 -0.00562 D50 3.12600 -0.00001 0.00000 -0.00001 -0.00001 3.12599 D51 -3.12368 -0.00001 0.00000 -0.00237 -0.00237 -3.12605 D52 0.02326 -0.00001 0.00000 -0.00244 -0.00244 0.02082 D53 0.00781 0.00002 0.00000 0.00189 0.00189 0.00970 D54 -3.12843 0.00001 0.00000 0.00182 0.00182 -3.12662 D55 -0.00162 0.00000 0.00000 0.00006 0.00006 -0.00155 D56 3.13715 0.00000 0.00000 0.00034 0.00034 3.13749 D57 -3.13201 0.00000 0.00000 -0.00125 -0.00125 -3.13326 D58 0.00676 0.00000 0.00000 -0.00097 -0.00097 0.00578 D59 0.00417 0.00000 0.00000 0.00070 0.00070 0.00487 D60 3.14105 0.00001 0.00000 0.00018 0.00018 3.14122 D61 -3.13459 0.00000 0.00000 0.00042 0.00042 -3.13417 D62 0.00229 0.00001 0.00000 -0.00010 -0.00010 0.00219 D63 -0.00070 -0.00000 0.00000 -0.00015 -0.00015 -0.00084 D64 3.13621 0.00000 0.00000 -0.00049 -0.00049 3.13573 D65 -3.13757 -0.00001 0.00000 0.00037 0.00037 -3.13720 D66 -0.00066 -0.00000 0.00000 0.00003 0.00003 -0.00063 D67 -0.00540 -0.00001 0.00000 -0.00117 -0.00117 -0.00657 D68 3.13080 -0.00000 0.00000 -0.00110 -0.00110 3.12970 D69 3.14086 -0.00001 0.00000 -0.00083 -0.00083 3.14003 D70 -0.00612 -0.00001 0.00000 -0.00076 -0.00076 -0.00688 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.102459 0.001800 NO RMS Displacement 0.020291 0.001200 NO Predicted change in Energy=-4.139112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006550 0.003921 0.016751 2 6 0 0.009960 0.024044 2.189929 3 7 0 1.198639 0.039820 2.416254 4 8 0 2.292895 0.029766 1.866681 5 6 0 -1.233583 -0.013574 2.921711 6 6 0 -1.225976 -0.228917 4.311058 7 6 0 -2.416818 -0.262848 5.018520 8 6 0 -3.633956 -0.088694 4.362730 9 6 0 -3.648872 0.122898 2.989115 10 6 0 -2.460320 0.161574 2.270387 11 1 0 -2.483856 0.333493 1.202980 12 1 0 -4.590037 0.261170 2.470718 13 1 0 -4.562084 -0.118022 4.920321 14 1 0 -2.395520 -0.428198 6.089134 15 1 0 -0.280548 -0.366506 4.819720 16 6 0 1.288814 -0.226207 -0.372215 17 6 0 1.874965 -1.529436 -0.682538 18 6 0 1.217379 -2.743143 -0.431292 19 6 0 1.809746 -3.954464 -0.756379 20 6 0 3.073156 -3.986549 -1.342452 21 6 0 3.740985 -2.792356 -1.594824 22 6 0 3.149623 -1.580861 -1.264892 23 1 0 3.679636 -0.653970 -1.453824 24 1 0 4.726478 -2.805375 -2.045343 25 1 0 3.533404 -4.934298 -1.594928 26 1 0 1.285404 -4.880258 -0.549981 27 1 0 0.237762 -2.743215 0.030782 28 1 0 1.915374 0.628843 -0.593850 29 1 0 -0.396252 1.012292 -0.043968 30 1 0 -0.740938 -0.790754 -0.030307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173334 0.000000 3 N 2.685402 1.210137 0.000000 4 O 2.951331 2.305714 1.224552 0.000000 5 C 3.153523 1.443371 2.484762 3.681171 0.000000 6 C 4.470155 2.467938 3.088893 4.292360 1.405958 7 C 5.558620 3.737979 4.464855 5.674602 2.420494 8 C 5.661642 4.244042 5.211455 6.432096 2.800709 9 C 4.702724 3.746401 4.881951 6.047573 2.420080 10 C 3.335374 2.475413 3.663889 4.772149 1.399922 11 H 2.766370 2.699805 3.888323 4.832195 2.153526 12 H 5.205429 4.614655 5.793163 6.913261 3.397744 13 H 6.694234 5.327176 6.283407 7.505818 3.883847 14 H 6.539705 4.603766 5.160142 6.326142 3.399203 15 H 4.825018 2.674458 2.851270 3.937014 2.152969 16 C 1.371940 2.874486 2.802581 2.467054 4.154232 17 C 2.525923 3.760667 3.538713 3.017332 4.995150 18 C 3.040577 3.998249 3.981678 3.758516 4.969949 19 C 4.423287 5.267683 5.137446 4.794576 6.190380 20 C 5.220716 6.160012 5.818362 5.199821 7.246766 21 C 4.945741 6.014733 5.529330 4.695035 7.270972 22 C 3.757069 4.936496 4.470322 3.624203 6.260713 23 H 4.022856 5.215665 4.649106 3.662826 6.610229 24 H 5.877578 6.941807 6.359766 5.409647 8.245490 25 H 6.286078 7.164144 6.803128 6.177664 8.205956 26 H 5.083851 5.760734 5.745716 5.564498 6.487107 27 H 2.758014 3.517319 3.789333 3.909414 4.239489 28 H 2.111196 3.427216 3.149823 2.560396 4.763171 29 H 1.082759 2.476274 3.089024 3.442012 3.247887 30 H 1.083074 2.481369 3.230708 3.670962 3.092105 6 7 8 9 10 6 C 0.000000 7 C 1.385553 0.000000 8 C 2.412613 1.393491 0.000000 9 C 2.782397 2.405254 1.389896 0.000000 10 C 2.416697 2.781054 2.412043 1.389504 0.000000 11 H 3.399812 3.862443 3.388951 2.142870 1.081420 12 H 3.865740 3.389509 2.148535 1.083349 2.141436 13 H 3.393098 2.152390 1.083139 2.149781 3.393779 14 H 2.137545 1.083517 2.151618 3.388912 3.864565 15 H 1.082360 2.148003 3.395787 3.864744 3.395493 16 C 5.315752 6.541641 6.831711 5.983406 4.603229 17 C 6.020232 7.247462 7.607804 6.835498 5.511259 18 C 5.897560 7.004263 7.318757 6.602559 5.409429 19 C 6.983855 8.052411 8.413284 7.774968 6.658569 20 C 8.035205 9.190633 9.629524 8.990868 7.802492 21 C 8.131505 9.383670 9.858600 9.171760 7.881734 22 C 7.215597 8.497275 8.939442 8.198714 6.856072 23 H 7.581528 8.900054 9.361648 8.605246 7.227303 24 H 9.081502 10.362879 10.878446 10.201325 8.892602 25 H 8.925972 10.048147 10.504504 9.908268 8.765460 26 H 7.181345 8.126200 8.443573 7.867901 6.885129 27 H 5.175422 6.170619 6.387680 5.663238 4.553381 28 H 5.887441 7.145747 7.475132 6.637353 5.250608 29 H 4.603835 5.597986 5.577982 4.535433 3.215639 30 H 4.404359 5.345831 5.306714 4.290425 3.025953 11 12 13 14 15 11 H 0.000000 12 H 2.459348 0.000000 13 H 4.282701 2.478936 0.000000 14 H 4.945956 4.287665 2.481196 0.000000 15 H 4.292479 4.948079 4.289921 2.467454 0.000000 16 C 4.126444 6.548335 7.890224 7.440708 5.425750 17 C 5.101471 7.412527 8.649840 8.081170 6.022747 18 C 5.082881 7.153576 8.302604 7.805637 5.955277 19 C 6.376573 8.315224 9.356465 8.773817 6.952384 20 C 7.484810 9.555518 10.605882 9.889225 7.894581 21 C 7.506483 9.760050 10.887614 10.113810 7.950085 22 C 6.441368 8.789209 9.993357 9.282184 7.089656 23 H 6.783975 9.199294 10.432780 9.687864 7.424489 24 H 8.508408 10.797961 11.917203 11.069938 8.840106 25 H 8.472622 10.464830 11.453467 10.700555 8.749780 26 H 6.668088 8.371363 9.316449 8.800449 7.187479 27 H 4.271696 6.187671 7.337422 6.999793 5.371342 28 H 4.761203 7.200496 8.539400 8.022682 5.926173 29 H 2.524626 4.947289 6.578444 6.609616 5.056672 30 H 2.413025 4.709271 6.289868 6.349539 4.890267 16 17 18 19 20 16 C 0.000000 17 C 1.462286 0.000000 18 C 2.518643 1.403078 0.000000 19 C 3.784026 2.427028 1.387039 0.000000 20 C 4.273806 2.812215 2.412505 1.393096 0.000000 21 C 3.754069 2.430897 2.779355 2.404822 1.391325 22 C 2.468718 1.402331 2.404029 2.772696 2.408153 23 H 2.658738 2.148990 3.387170 3.856964 3.389145 24 H 4.611832 3.408281 3.863004 3.389565 2.150047 25 H 5.357176 3.895633 3.393991 2.152727 1.083420 26 H 4.657446 3.404873 2.141489 1.083804 2.150066 27 H 2.757253 2.159287 1.083126 2.134919 3.386903 28 H 1.082964 2.160478 3.447305 4.587403 4.816919 29 H 2.116854 3.467936 4.105742 5.481115 6.221838 30 H 2.134363 2.795355 2.794212 4.128224 5.146081 21 22 23 24 25 21 C 0.000000 22 C 1.387906 0.000000 23 H 2.143907 1.084313 0.000000 24 H 1.083666 2.143597 2.464612 0.000000 25 H 2.151977 3.391423 4.285148 2.481655 0.000000 26 H 3.388349 3.856480 4.940728 4.287451 2.479584 27 H 3.862328 3.392458 4.291328 4.945981 4.278438 28 H 4.004922 2.618484 2.344736 4.669367 5.879516 29 H 5.830714 4.559421 4.623525 6.694956 7.294491 30 H 5.151869 4.157515 4.646137 6.165363 6.155241 26 27 28 29 30 26 H 0.000000 27 H 2.449856 0.000000 28 H 5.545177 3.817764 0.000000 29 H 6.148672 3.809383 2.406869 0.000000 30 H 4.593492 2.184878 3.064120 1.835748 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245973 0.310409 1.591255 2 6 0 1.132899 0.821005 -0.009177 3 7 0 0.461089 1.585533 -0.663852 4 8 0 -0.648247 2.101035 -0.720063 5 6 0 2.445036 0.221078 -0.050451 6 6 0 3.250415 0.368764 -1.193373 7 6 0 4.511921 -0.202621 -1.236730 8 6 0 4.995085 -0.932528 -0.152477 9 6 0 4.203486 -1.083924 0.979893 10 6 0 2.938016 -0.512727 1.035036 11 1 0 2.333702 -0.631612 1.923934 12 1 0 4.571141 -1.648059 1.828556 13 1 0 5.981250 -1.378708 -0.192376 14 1 0 5.122073 -0.079245 -2.123579 15 1 0 2.873852 0.933771 -2.036267 16 6 0 -1.467426 0.809802 1.215918 17 6 0 -2.516489 0.075725 0.509605 18 6 0 -2.318071 -1.197787 -0.044856 19 6 0 -3.349335 -1.860204 -0.694143 20 6 0 -4.606328 -1.270079 -0.805667 21 6 0 -4.819226 -0.005907 -0.264992 22 6 0 -3.785511 0.658321 0.380392 23 1 0 -3.954393 1.647966 0.790045 24 1 0 -5.791375 0.465202 -0.350516 25 1 0 -5.409776 -1.789845 -1.313715 26 1 0 -3.172878 -2.841752 -1.118476 27 1 0 -1.347111 -1.673001 0.022746 28 1 0 -1.748447 1.793421 1.571348 29 1 0 0.330135 0.848913 2.333199 30 1 0 -0.040806 -0.750035 1.511166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1590108 0.2060138 0.1985087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.0412356523 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.25D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 7.56D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999859 0.016787 -0.000382 -0.000597 Ang= 1.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473786265 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472368 0.000025364 0.000166137 2 6 0.000147588 -0.000217544 -0.000428653 3 7 -0.000037228 0.000059048 0.000707373 4 8 0.000028797 0.000092352 -0.000269084 5 6 -0.000071898 0.000201499 0.000010142 6 6 0.000016472 -0.000118534 -0.000046619 7 6 -0.000001729 0.000026575 0.000020586 8 6 -0.000003485 0.000007684 -0.000000092 9 6 -0.000032509 -0.000034511 -0.000000566 10 6 0.000042576 0.000105669 0.000016083 11 1 -0.000004902 -0.000030369 0.000007773 12 1 0.000011737 0.000001787 0.000010535 13 1 0.000013773 0.000000122 -0.000010345 14 1 -0.000003719 -0.000004617 -0.000017768 15 1 -0.000017180 0.000001012 -0.000002885 16 6 0.000224819 -0.000031282 -0.000395985 17 6 0.000116470 -0.000003839 0.000212923 18 6 -0.000022780 0.000025063 -0.000057270 19 6 -0.000032428 -0.000000933 -0.000047515 20 6 0.000042687 -0.000014273 0.000049169 21 6 0.000010765 -0.000022229 0.000008085 22 6 -0.000069507 0.000002519 -0.000145364 23 1 -0.000019408 -0.000018892 -0.000013334 24 1 -0.000015053 -0.000006315 0.000003421 25 1 -0.000015041 0.000015150 -0.000017025 26 1 0.000017945 0.000011630 -0.000002037 27 1 0.000031480 -0.000014393 0.000032280 28 1 0.000061188 -0.000030536 0.000234325 29 1 -0.000008750 -0.000007699 -0.000030512 30 1 0.000061689 -0.000019507 0.000006222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707373 RMS 0.000131153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520083 RMS 0.000072264 Search for a saddle point. Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 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 --- -0.03560 0.00024 0.00429 0.00801 0.01458 Eigenvalues --- 0.01844 0.01909 0.02008 0.02041 0.02067 Eigenvalues --- 0.02079 0.02098 0.02125 0.02131 0.02133 Eigenvalues --- 0.02136 0.02146 0.02149 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02307 0.02781 0.03646 Eigenvalues --- 0.04365 0.06432 0.07128 0.10018 0.11953 Eigenvalues --- 0.15863 0.15933 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21866 0.21999 0.22000 0.22001 Eigenvalues --- 0.22019 0.22203 0.23459 0.23485 0.24371 Eigenvalues --- 0.24907 0.25000 0.25107 0.31934 0.35114 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35241 0.35250 0.35264 0.35286 0.35347 Eigenvalues --- 0.35457 0.35751 0.36762 0.39328 0.41184 Eigenvalues --- 0.41343 0.41751 0.41839 0.44988 0.45017 Eigenvalues --- 0.45425 0.46295 0.46337 0.46361 0.46974 Eigenvalues --- 0.49860 0.51327 0.93388 0.97980 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 D46 1 0.82600 0.32740 0.22083 -0.14857 -0.13051 A2 D45 D8 D17 D18 1 -0.12413 -0.12294 0.12258 -0.09980 -0.09443 RFO step: Lambda0=6.766488695D-07 Lambda=-2.15939271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08290960 RMS(Int)= 0.00166967 Iteration 2 RMS(Cart)= 0.00376664 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00002891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10701 -0.00000 0.00000 0.00065 0.00065 4.10765 R2 2.59259 0.00037 0.00000 0.00127 0.00127 2.59386 R3 2.04612 -0.00000 0.00000 0.00019 0.00019 2.04631 R4 2.04671 -0.00003 0.00000 -0.00016 -0.00016 2.04655 R5 2.28683 0.00008 0.00000 -0.00005 -0.00005 2.28678 R6 2.72758 0.00003 0.00000 -0.00003 -0.00003 2.72754 R7 2.31407 0.00015 0.00000 0.00024 0.00024 2.31431 R8 2.65688 -0.00003 0.00000 -0.00048 -0.00048 2.65640 R9 2.64547 -0.00002 0.00000 0.00044 0.00044 2.64591 R10 2.61832 0.00000 0.00000 0.00057 0.00057 2.61889 R11 2.04536 -0.00002 0.00000 0.00004 0.00004 2.04540 R12 2.63332 -0.00001 0.00000 -0.00006 -0.00006 2.63325 R13 2.04755 -0.00002 0.00000 0.00001 0.00001 2.04756 R14 2.62652 -0.00002 0.00000 0.00057 0.00057 2.62709 R15 2.04684 -0.00002 0.00000 0.00002 0.00002 2.04686 R16 2.62578 0.00001 0.00000 -0.00008 -0.00008 2.62570 R17 2.04723 -0.00002 0.00000 0.00003 0.00003 2.04726 R18 2.04359 -0.00001 0.00000 0.00037 0.00037 2.04396 R19 2.76332 0.00004 0.00000 0.00084 0.00084 2.76416 R20 2.04650 -0.00004 0.00000 -0.00025 -0.00025 2.04625 R21 2.65143 -0.00001 0.00000 0.00019 0.00019 2.65163 R22 2.65002 0.00000 0.00000 0.00040 0.00040 2.65042 R23 2.62112 0.00000 0.00000 0.00041 0.00041 2.62153 R24 2.04681 -0.00001 0.00000 0.00001 0.00001 2.04682 R25 2.63257 -0.00001 0.00000 -0.00006 -0.00006 2.63251 R26 2.04809 -0.00002 0.00000 -0.00001 -0.00001 2.04809 R27 2.62922 -0.00003 0.00000 0.00013 0.00013 2.62935 R28 2.04737 -0.00002 0.00000 0.00005 0.00005 2.04741 R29 2.62276 0.00002 0.00000 0.00027 0.00026 2.62303 R30 2.04783 -0.00002 0.00000 0.00004 0.00004 2.04787 R31 2.04905 -0.00002 0.00000 -0.00011 -0.00011 2.04895 A1 1.85238 0.00016 0.00000 0.00125 0.00125 1.85363 A2 1.62100 -0.00009 0.00000 0.00651 0.00651 1.62751 A3 1.62621 -0.00001 0.00000 -0.00781 -0.00780 1.61841 A4 2.07161 0.00001 0.00000 -0.00134 -0.00135 2.07026 A5 2.09997 -0.00006 0.00000 0.00214 0.00214 2.10211 A6 2.02287 0.00003 0.00000 -0.00080 -0.00079 2.02208 A7 1.76664 0.00033 0.00000 0.00424 0.00404 1.77068 A8 2.09459 -0.00021 0.00000 -0.00513 -0.00533 2.08927 A9 2.42158 -0.00012 0.00000 -0.00004 -0.00024 2.42134 A10 2.48768 -0.00052 0.00000 -0.00273 -0.00273 2.48495 A11 2.09478 -0.00001 0.00000 0.00129 0.00129 2.09607 A12 2.11277 0.00001 0.00000 -0.00180 -0.00181 2.11096 A13 2.07563 0.00000 0.00000 0.00051 0.00051 2.07614 A14 2.09863 0.00000 0.00000 -0.00031 -0.00031 2.09833 A15 2.08128 0.00001 0.00000 0.00014 0.00014 2.08142 A16 2.10327 -0.00001 0.00000 0.00017 0.00016 2.10343 A17 2.10290 -0.00000 0.00000 -0.00016 -0.00016 2.10274 A18 2.08445 0.00000 0.00000 0.00023 0.00023 2.08468 A19 2.09583 -0.00000 0.00000 -0.00007 -0.00007 2.09576 A20 2.08690 0.00000 0.00000 0.00046 0.00046 2.08737 A21 2.09762 0.00000 0.00000 -0.00018 -0.00018 2.09744 A22 2.09866 -0.00000 0.00000 -0.00028 -0.00028 2.09838 A23 2.10163 -0.00001 0.00000 -0.00046 -0.00046 2.10117 A24 2.09631 0.00000 0.00000 -0.00014 -0.00014 2.09617 A25 2.08524 0.00001 0.00000 0.00060 0.00060 2.08584 A26 2.10067 0.00000 0.00000 -0.00006 -0.00006 2.10061 A27 2.09231 0.00000 0.00000 -0.00098 -0.00098 2.09133 A28 2.09020 -0.00000 0.00000 0.00104 0.00104 2.09124 A29 2.19954 -0.00002 0.00000 0.00067 0.00067 2.20021 A30 2.06219 0.00001 0.00000 -0.00008 -0.00008 2.06210 A31 2.01343 0.00001 0.00000 0.00006 0.00005 2.01348 A32 2.14727 -0.00000 0.00000 0.00005 0.00004 2.14731 A33 2.07735 0.00003 0.00000 0.00055 0.00054 2.07788 A34 2.05855 -0.00003 0.00000 -0.00064 -0.00065 2.05790 A35 2.10984 0.00001 0.00000 0.00032 0.00033 2.11017 A36 2.09478 0.00001 0.00000 0.00028 0.00028 2.09506 A37 2.07852 -0.00002 0.00000 -0.00061 -0.00061 2.07791 A38 2.10137 0.00001 0.00000 0.00014 0.00014 2.10151 A39 2.08833 0.00000 0.00000 0.00006 0.00006 2.08839 A40 2.09348 -0.00001 0.00000 -0.00020 -0.00020 2.09328 A41 2.08501 -0.00001 0.00000 -0.00022 -0.00022 2.08479 A42 2.09838 0.00001 0.00000 0.00020 0.00020 2.09858 A43 2.09978 0.00000 0.00000 0.00003 0.00003 2.09981 A44 2.09622 0.00000 0.00000 0.00004 0.00004 2.09626 A45 2.09625 -0.00001 0.00000 -0.00022 -0.00022 2.09604 A46 2.09070 0.00000 0.00000 0.00018 0.00018 2.09088 A47 2.11533 0.00002 0.00000 0.00040 0.00040 2.11573 A48 2.07751 -0.00001 0.00000 -0.00040 -0.00040 2.07711 A49 2.09033 -0.00001 0.00000 -0.00000 -0.00000 2.09033 D1 0.18426 0.00004 0.00000 0.02557 0.02558 0.20984 D2 -2.93333 -0.00000 0.00000 0.05577 0.05577 -2.87757 D3 -1.92754 0.00003 0.00000 0.02432 0.02431 -1.90322 D4 1.23806 -0.00001 0.00000 0.05452 0.05450 1.29256 D5 2.32831 0.00001 0.00000 0.02521 0.02523 2.35354 D6 -0.78928 -0.00003 0.00000 0.05541 0.05541 -0.73387 D7 1.64034 0.00007 0.00000 -0.01395 -0.01395 1.62639 D8 -1.64385 0.00010 0.00000 -0.00823 -0.00823 -1.65208 D9 -2.85240 0.00006 0.00000 -0.00583 -0.00583 -2.85823 D10 0.14660 0.00009 0.00000 -0.00011 -0.00011 0.14649 D11 -0.16867 -0.00001 0.00000 -0.00605 -0.00605 -0.17472 D12 2.83033 0.00003 0.00000 -0.00033 -0.00033 2.82999 D13 -0.02366 0.00004 0.00000 -0.00374 -0.00369 -0.02734 D14 3.08641 0.00010 0.00000 -0.04350 -0.04355 3.04286 D15 2.95323 -0.00005 0.00000 -0.13121 -0.13119 2.82204 D16 -0.18826 -0.00003 0.00000 -0.12621 -0.12619 -0.31445 D17 -0.15266 -0.00012 0.00000 -0.08631 -0.08633 -0.23899 D18 2.98904 -0.00010 0.00000 -0.08130 -0.08133 2.90771 D19 3.13901 -0.00000 0.00000 0.00102 0.00102 3.14003 D20 -0.00154 0.00001 0.00000 0.00302 0.00302 0.00149 D21 -0.00268 -0.00002 0.00000 -0.00388 -0.00388 -0.00656 D22 3.13995 -0.00001 0.00000 -0.00188 -0.00188 3.13807 D23 -3.14138 -0.00001 0.00000 -0.00386 -0.00386 3.13795 D24 -0.00579 0.00001 0.00000 -0.00371 -0.00371 -0.00950 D25 0.00032 0.00000 0.00000 0.00109 0.00109 0.00141 D26 3.13591 0.00002 0.00000 0.00124 0.00124 3.13715 D27 0.00362 0.00001 0.00000 0.00397 0.00397 0.00759 D28 -3.13995 0.00000 0.00000 0.00176 0.00176 -3.13819 D29 -3.13903 0.00001 0.00000 0.00194 0.00194 -3.13709 D30 0.00059 -0.00000 0.00000 -0.00027 -0.00027 0.00031 D31 -0.00215 -0.00000 0.00000 -0.00120 -0.00120 -0.00335 D32 3.13955 -0.00001 0.00000 -0.00208 -0.00208 3.13747 D33 3.14143 0.00001 0.00000 0.00102 0.00102 -3.14073 D34 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00009 D35 -0.00022 -0.00001 0.00000 -0.00161 -0.00161 -0.00184 D36 -3.13962 -0.00001 0.00000 0.00000 0.00000 -3.13962 D37 3.14126 -0.00001 0.00000 -0.00074 -0.00074 3.14052 D38 0.00186 0.00000 0.00000 0.00088 0.00088 0.00274 D39 0.00112 0.00001 0.00000 0.00165 0.00165 0.00278 D40 -3.13447 -0.00001 0.00000 0.00151 0.00151 -3.13296 D41 3.14054 0.00000 0.00000 0.00005 0.00005 3.14058 D42 0.00494 -0.00001 0.00000 -0.00010 -0.00010 0.00484 D43 -0.16582 -0.00004 0.00000 0.02826 0.02826 -0.13756 D44 2.96961 -0.00011 0.00000 0.01985 0.01985 2.98946 D45 3.11488 -0.00007 0.00000 0.02269 0.02269 3.13757 D46 -0.03288 -0.00015 0.00000 0.01429 0.01428 -0.01859 D47 3.12987 -0.00004 0.00000 -0.00531 -0.00531 3.12456 D48 -0.02170 -0.00006 0.00000 -0.00536 -0.00536 -0.02706 D49 -0.00562 0.00003 0.00000 0.00301 0.00300 -0.00262 D50 3.12599 0.00001 0.00000 0.00296 0.00296 3.12895 D51 -3.12605 0.00003 0.00000 0.00344 0.00344 -3.12261 D52 0.02082 0.00003 0.00000 0.00449 0.00449 0.02531 D53 0.00970 -0.00004 0.00000 -0.00453 -0.00453 0.00516 D54 -3.12662 -0.00004 0.00000 -0.00349 -0.00348 -3.13010 D55 -0.00155 0.00000 0.00000 0.00023 0.00023 -0.00132 D56 3.13749 -0.00001 0.00000 0.00006 0.00006 3.13755 D57 -3.13326 0.00002 0.00000 0.00027 0.00027 -3.13299 D58 0.00578 0.00001 0.00000 0.00010 0.00010 0.00588 D59 0.00487 -0.00002 0.00000 -0.00205 -0.00205 0.00282 D60 3.14122 0.00000 0.00000 -0.00046 -0.00046 3.14076 D61 -3.13417 -0.00001 0.00000 -0.00187 -0.00187 -3.13604 D62 0.00219 0.00002 0.00000 -0.00029 -0.00029 0.00190 D63 -0.00084 0.00001 0.00000 0.00054 0.00054 -0.00030 D64 3.13573 0.00002 0.00000 0.00132 0.00132 3.13705 D65 -3.13720 -0.00001 0.00000 -0.00105 -0.00105 -3.13825 D66 -0.00063 -0.00000 0.00000 -0.00027 -0.00027 -0.00089 D67 -0.00657 0.00002 0.00000 0.00281 0.00281 -0.00376 D68 3.12970 0.00002 0.00000 0.00175 0.00176 3.13146 D69 3.14003 0.00001 0.00000 0.00203 0.00203 -3.14113 D70 -0.00688 0.00001 0.00000 0.00098 0.00098 -0.00591 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.422542 0.001800 NO RMS Displacement 0.083799 0.001200 NO Predicted change in Energy=-1.113347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021571 0.025834 -0.015287 2 6 0 0.016266 0.107297 2.156533 3 7 0 1.205425 0.160726 2.374290 4 8 0 2.294917 0.161249 1.814962 5 6 0 -1.219420 0.019408 2.897226 6 6 0 -1.200561 -0.313774 4.262744 7 6 0 -2.385285 -0.397098 4.976946 8 6 0 -3.606898 -0.161071 4.349508 9 6 0 -3.633197 0.164000 2.998107 10 6 0 -2.450779 0.256201 2.274235 11 1 0 -2.481399 0.517600 1.225129 12 1 0 -4.578250 0.350936 2.502518 13 1 0 -4.530150 -0.231274 4.911552 14 1 0 -2.355769 -0.651798 6.029694 15 1 0 -0.251606 -0.501057 4.748493 16 6 0 1.270263 -0.214406 -0.412170 17 6 0 1.859821 -1.526633 -0.676872 18 6 0 1.198905 -2.732507 -0.397638 19 6 0 1.791887 -3.953195 -0.685331 20 6 0 3.059554 -4.003076 -1.260790 21 6 0 3.730030 -2.816912 -1.542661 22 6 0 3.137252 -1.595986 -1.251754 23 1 0 3.668586 -0.675216 -1.465009 24 1 0 4.718340 -2.843600 -1.986401 25 1 0 3.520441 -4.957944 -1.483637 26 1 0 1.264689 -4.872369 -0.457721 27 1 0 0.215957 -2.719370 0.057126 28 1 0 1.891004 0.633941 -0.671998 29 1 0 -0.414106 1.030813 -0.107575 30 1 0 -0.755439 -0.770545 -0.024222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173677 0.000000 3 N 2.689571 1.210112 0.000000 4 O 2.955379 2.304741 1.224681 0.000000 5 C 3.149225 1.443354 2.484613 3.679943 0.000000 6 C 4.450494 2.468622 3.095186 4.293676 1.405704 7 C 5.539711 3.738528 4.469695 5.675754 2.420321 8 C 5.651631 4.243639 5.211860 6.431114 2.800311 9 C 4.705686 3.745670 4.878669 6.045029 2.420207 10 C 3.346048 2.474336 3.658818 4.768813 1.400155 11 H 2.798431 2.697071 3.878221 4.825773 2.153299 12 H 5.216164 4.613962 5.788222 6.910076 3.398154 13 H 6.683348 5.326787 6.283962 7.504964 3.883463 14 H 6.515325 4.604796 5.167617 6.328814 3.399141 15 H 4.798347 2.675838 2.863169 3.940690 2.152844 16 C 1.372613 2.876498 2.812346 2.480151 4.147927 17 C 2.527348 3.754545 3.547535 3.040968 4.964489 18 C 3.040428 3.998364 4.006797 3.804032 4.927217 19 C 4.423829 5.264657 5.160384 4.840780 6.138751 20 C 5.222713 6.151006 5.829996 5.233213 7.195770 21 C 4.948594 6.002256 5.530142 4.711966 7.228718 22 C 3.759962 4.925256 4.468355 3.633476 6.229296 23 H 4.026217 5.202628 4.637476 3.653061 6.588187 24 H 5.880960 6.926846 6.354697 5.417790 8.203878 25 H 6.288080 7.154492 6.814961 6.211988 8.150600 26 H 5.083562 5.761072 5.775452 5.618163 6.430859 27 H 2.756413 3.526674 3.826650 3.963587 4.198498 28 H 2.111636 3.434033 3.158136 2.563504 4.774070 29 H 1.082859 2.482798 3.088622 3.433816 3.271132 30 H 1.082988 2.474233 3.234983 3.681781 3.061726 6 7 8 9 10 6 C 0.000000 7 C 1.385856 0.000000 8 C 2.412737 1.393458 0.000000 9 C 2.783036 2.405809 1.390196 0.000000 10 C 2.417040 2.781318 2.411945 1.389461 0.000000 11 H 3.399828 3.862906 3.389555 2.143624 1.081615 12 H 3.866396 3.389903 2.148732 1.083365 2.141780 13 H 3.393217 2.152260 1.083152 2.149893 3.393649 14 H 2.137961 1.083523 2.151549 3.389375 3.864836 15 H 1.082378 2.148391 3.395992 3.865398 3.395843 16 C 5.288636 6.514521 6.816386 5.984739 4.613502 17 C 5.936057 7.159779 7.550780 6.821801 5.519856 18 C 5.772942 6.869257 7.227961 6.577997 5.421391 19 C 6.832538 7.883905 8.299197 7.742774 6.669202 20 C 7.891068 9.030985 9.522501 8.960784 7.810353 21 C 8.017428 9.260553 9.777609 9.149946 7.887656 22 C 7.132348 8.410259 8.883506 8.185222 6.862164 23 H 7.526380 8.844518 9.327680 8.598821 7.231606 24 H 8.971355 10.243781 10.800429 10.180331 8.897081 25 H 8.767957 9.870058 10.384341 9.873950 8.772935 26 H 7.010066 7.930066 8.308918 7.829243 6.897138 27 H 5.047835 6.030260 6.291554 5.637303 4.569582 28 H 5.899797 7.159626 7.488290 6.648858 5.260614 29 H 4.639624 5.637094 5.610713 4.556224 3.228171 30 H 4.334149 5.273285 5.256594 4.276603 3.035011 11 12 13 14 15 11 H 0.000000 12 H 2.460953 0.000000 13 H 4.283446 2.478856 0.000000 14 H 4.946425 4.287874 2.480930 0.000000 15 H 4.292288 4.948752 4.290141 2.468137 0.000000 16 C 4.158311 6.558974 7.873189 7.405203 5.388015 17 C 5.161655 7.421762 8.587210 7.969603 5.911389 18 C 5.171190 7.161987 8.201569 7.633849 5.793619 19 C 6.472931 8.322654 9.227456 8.555339 6.754226 20 C 7.570896 9.563262 10.484651 9.680286 7.703207 21 C 7.573736 9.768636 10.796896 9.953151 7.797130 22 C 6.493954 8.798525 9.931659 9.169747 6.977550 23 H 6.817769 9.208940 10.396004 9.615819 7.348868 24 H 8.570170 10.806574 11.829648 10.913514 8.691758 25 H 8.563941 10.471984 11.316001 10.465318 8.540002 26 H 6.776202 8.377701 9.162369 8.544442 6.965069 27 H 4.372406 6.196059 7.230602 6.823503 5.210418 28 H 4.767654 7.211719 8.553119 8.037467 5.938074 29 H 2.512606 4.961343 6.612589 6.653368 5.094549 30 H 2.489805 4.717629 6.237076 6.262991 4.806795 16 17 18 19 20 16 C 0.000000 17 C 1.462732 0.000000 18 C 2.519154 1.403181 0.000000 19 C 3.784871 2.427528 1.387254 0.000000 20 C 4.275013 2.813022 2.412756 1.393062 0.000000 21 C 3.755196 2.431479 2.779351 2.404693 1.391393 22 C 2.469678 1.402544 2.403827 2.772594 2.408361 23 H 2.659468 2.148884 3.386895 3.856818 3.389289 24 H 4.613035 3.408870 3.863021 3.389411 2.149992 25 H 5.358404 3.896463 3.394333 2.152839 1.083444 26 H 4.658188 3.405313 2.141715 1.083801 2.149914 27 H 2.758014 2.159552 1.083129 2.134741 3.386864 28 H 1.082831 2.160804 3.447789 4.588226 4.818103 29 H 2.116707 3.469203 4.104695 5.480925 6.223846 30 H 2.136180 2.799502 2.794315 4.129794 5.150974 21 22 23 24 25 21 C 0.000000 22 C 1.388047 0.000000 23 H 2.143984 1.084256 0.000000 24 H 1.083685 2.143848 2.464898 0.000000 25 H 2.152075 3.391661 4.285330 2.481569 0.000000 26 H 3.388200 3.856380 4.940591 4.287245 2.479566 27 H 3.862323 3.392510 4.291399 4.945996 4.278409 28 H 4.006053 2.619509 2.345753 4.670629 5.880732 29 H 5.834237 4.563043 4.628341 6.699482 7.296535 30 H 5.158751 4.164281 4.653704 6.173326 6.160143 26 27 28 29 30 26 H 0.000000 27 H 2.449553 0.000000 28 H 5.545956 3.818651 0.000000 29 H 6.147236 3.806308 2.406161 0.000000 30 H 4.592798 2.179024 3.065266 1.835306 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.244599 0.544727 1.560457 2 6 0 1.132199 0.872774 -0.089295 3 7 0 0.462888 1.558828 -0.828026 4 8 0 -0.647392 2.062692 -0.943101 5 6 0 2.428892 0.239002 -0.075573 6 6 0 3.166374 0.116786 -1.266030 7 6 0 4.412480 -0.489605 -1.255600 8 6 0 4.944004 -0.992226 -0.069607 9 6 0 4.217850 -0.879189 1.110464 10 6 0 2.970260 -0.267535 1.112188 11 1 0 2.416717 -0.177408 2.037044 12 1 0 4.624074 -1.265464 2.037532 13 1 0 5.916751 -1.468649 -0.067802 14 1 0 4.971389 -0.574222 -2.179982 15 1 0 2.751093 0.503705 -2.187646 16 6 0 -1.474902 0.967305 1.122451 17 6 0 -2.500984 0.131329 0.499648 18 6 0 -2.278195 -1.203087 0.127335 19 6 0 -3.289874 -1.962210 -0.442498 20 6 0 -4.551308 -1.410449 -0.654556 21 6 0 -4.789149 -0.088078 -0.292976 22 6 0 -3.775495 0.671708 0.274391 23 1 0 -3.964154 1.704460 0.545393 24 1 0 -5.765316 0.352976 -0.457118 25 1 0 -5.339231 -2.005560 -1.100504 26 1 0 -3.094450 -2.989881 -0.725915 27 1 0 -1.303409 -1.651634 0.274870 28 1 0 -1.779907 1.979891 1.355182 29 1 0 0.313490 1.183044 2.234007 30 1 0 -0.013451 -0.512092 1.611134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1176628 0.2090471 0.2010705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.5534784687 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.41D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.01D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997567 0.069686 -0.001425 -0.001297 Ang= 7.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473764908 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308991 -0.000175347 -0.000401831 2 6 -0.000279807 -0.000403348 0.000324367 3 7 0.000167686 0.000117013 -0.000387468 4 8 0.000510989 -0.000070249 -0.000022735 5 6 -0.000347131 0.000202081 -0.000113503 6 6 -0.000069529 0.000070893 -0.000043822 7 6 0.000002668 -0.000028170 -0.000024655 8 6 0.000066831 -0.000014696 -0.000068474 9 6 0.000048818 0.000071419 0.000048499 10 6 0.000068979 -0.000033067 0.000103266 11 1 -0.000011422 -0.000035693 -0.000015278 12 1 0.000030720 -0.000003605 0.000003122 13 1 0.000016447 0.000008083 -0.000007641 14 1 -0.000002917 0.000007956 -0.000023492 15 1 -0.000019632 -0.000009818 -0.000005337 16 6 -0.000464728 -0.000050151 0.000092773 17 6 -0.000298715 0.000193851 -0.000252008 18 6 0.000140553 -0.000147534 0.000269578 19 6 -0.000040445 0.000100118 0.000104654 20 6 0.000023364 0.000102007 -0.000019313 21 6 -0.000072482 0.000064099 0.000018702 22 6 0.000008776 0.000015144 0.000040445 23 1 0.000025061 -0.000002445 0.000012469 24 1 -0.000038751 0.000031850 -0.000001268 25 1 -0.000026563 0.000027603 -0.000002681 26 1 -0.000010552 0.000026684 -0.000000744 27 1 0.000017478 0.000010362 -0.000044560 28 1 0.000124733 0.000027918 0.000301567 29 1 0.000079070 -0.000046975 0.000062339 30 1 0.000041511 -0.000055981 0.000053028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510989 RMS 0.000150264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797762 RMS 0.000148915 Search for a saddle point. Step number 16 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 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 --- -0.03548 0.00086 0.00429 0.00779 0.01475 Eigenvalues --- 0.01844 0.01901 0.02008 0.02041 0.02066 Eigenvalues --- 0.02079 0.02098 0.02125 0.02131 0.02133 Eigenvalues --- 0.02136 0.02146 0.02150 0.02151 0.02162 Eigenvalues --- 0.02165 0.02173 0.02309 0.02777 0.03623 Eigenvalues --- 0.04372 0.06439 0.07129 0.10017 0.11956 Eigenvalues --- 0.15863 0.15933 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21863 0.21999 0.22000 0.22001 Eigenvalues --- 0.22019 0.22198 0.23460 0.23486 0.24363 Eigenvalues --- 0.24907 0.24989 0.25086 0.31964 0.35114 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35241 0.35250 0.35263 0.35286 0.35347 Eigenvalues --- 0.35457 0.35767 0.36759 0.39331 0.41184 Eigenvalues --- 0.41343 0.41751 0.41839 0.44988 0.45017 Eigenvalues --- 0.45426 0.46298 0.46337 0.46361 0.46974 Eigenvalues --- 0.49861 0.51329 0.93392 0.98032 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.82792 0.32719 0.22138 -0.14929 -0.12426 D8 D46 D45 D17 D18 1 0.12205 -0.12090 -0.11110 -0.10396 -0.09805 RFO step: Lambda0=9.504720117D-07 Lambda=-4.90421580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05335972 RMS(Int)= 0.00062923 Iteration 2 RMS(Cart)= 0.00143650 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10765 -0.00023 0.00000 -0.00199 -0.00199 4.10566 R2 2.59386 -0.00080 0.00000 -0.00108 -0.00108 2.59279 R3 2.04631 -0.00008 0.00000 -0.00018 -0.00018 2.04613 R4 2.04655 0.00001 0.00000 0.00015 0.00015 2.04670 R5 2.28678 0.00060 0.00000 0.00016 0.00016 2.28694 R6 2.72754 0.00010 0.00000 0.00008 0.00008 2.72762 R7 2.31431 0.00046 0.00000 -0.00004 -0.00004 2.31427 R8 2.65640 -0.00008 0.00000 0.00023 0.00023 2.65663 R9 2.64591 -0.00015 0.00000 -0.00037 -0.00037 2.64554 R10 2.61889 -0.00008 0.00000 -0.00036 -0.00036 2.61852 R11 2.04540 -0.00002 0.00000 -0.00002 -0.00002 2.04538 R12 2.63325 -0.00007 0.00000 0.00000 0.00000 2.63326 R13 2.04756 -0.00002 0.00000 -0.00001 -0.00001 2.04755 R14 2.62709 -0.00009 0.00000 -0.00036 -0.00036 2.62673 R15 2.04686 -0.00002 0.00000 -0.00001 -0.00001 2.04685 R16 2.62570 -0.00010 0.00000 -0.00001 -0.00001 2.62569 R17 2.04726 -0.00003 0.00000 -0.00003 -0.00003 2.04724 R18 2.04396 0.00001 0.00000 -0.00018 -0.00018 2.04377 R19 2.76416 -0.00051 0.00000 -0.00080 -0.00080 2.76336 R20 2.04625 0.00002 0.00000 0.00022 0.00022 2.04647 R21 2.65163 -0.00004 0.00000 -0.00014 -0.00014 2.65149 R22 2.65042 -0.00012 0.00000 -0.00037 -0.00037 2.65005 R23 2.62153 -0.00020 0.00000 -0.00037 -0.00037 2.62116 R24 2.04682 -0.00003 0.00000 0.00000 0.00000 2.04682 R25 2.63251 0.00002 0.00000 0.00009 0.00009 2.63260 R26 2.04809 -0.00002 0.00000 0.00001 0.00001 2.04810 R27 2.62935 -0.00005 0.00000 -0.00013 -0.00013 2.62922 R28 2.04741 -0.00004 0.00000 -0.00004 -0.00004 2.04737 R29 2.62303 -0.00020 0.00000 -0.00021 -0.00021 2.62282 R30 2.04787 -0.00004 0.00000 -0.00003 -0.00003 2.04784 R31 2.04895 0.00001 0.00000 0.00010 0.00010 2.04905 A1 1.85363 -0.00058 0.00000 -0.00115 -0.00115 1.85248 A2 1.62751 0.00019 0.00000 -0.00445 -0.00445 1.62306 A3 1.61841 0.00018 0.00000 0.00573 0.00573 1.62414 A4 2.07026 -0.00011 0.00000 0.00078 0.00078 2.07104 A5 2.10211 0.00020 0.00000 -0.00138 -0.00139 2.10072 A6 2.02208 0.00002 0.00000 0.00057 0.00057 2.02266 A7 1.77068 -0.00026 0.00000 -0.00251 -0.00260 1.76808 A8 2.08927 -0.00020 0.00000 0.00306 0.00298 2.09225 A9 2.42134 0.00046 0.00000 0.00081 0.00073 2.42207 A10 2.48495 0.00048 0.00000 0.00163 0.00163 2.48658 A11 2.09607 0.00005 0.00000 -0.00069 -0.00069 2.09538 A12 2.11096 -0.00007 0.00000 0.00095 0.00095 2.11191 A13 2.07614 0.00001 0.00000 -0.00024 -0.00025 2.07589 A14 2.09833 0.00000 0.00000 0.00018 0.00018 2.09850 A15 2.08142 0.00001 0.00000 -0.00007 -0.00007 2.08136 A16 2.10343 -0.00001 0.00000 -0.00011 -0.00011 2.10333 A17 2.10274 -0.00003 0.00000 0.00005 0.00005 2.10279 A18 2.08468 0.00002 0.00000 -0.00012 -0.00012 2.08456 A19 2.09576 0.00001 0.00000 0.00007 0.00007 2.09583 A20 2.08737 0.00001 0.00000 -0.00024 -0.00024 2.08712 A21 2.09744 -0.00000 0.00000 0.00009 0.00009 2.09753 A22 2.09838 -0.00000 0.00000 0.00015 0.00015 2.09853 A23 2.10117 -0.00000 0.00000 0.00027 0.00027 2.10144 A24 2.09617 0.00001 0.00000 0.00012 0.00012 2.09630 A25 2.08584 -0.00001 0.00000 -0.00039 -0.00039 2.08545 A26 2.10061 0.00001 0.00000 0.00001 0.00001 2.10062 A27 2.09133 0.00001 0.00000 0.00059 0.00059 2.09192 A28 2.09124 -0.00001 0.00000 -0.00060 -0.00060 2.09063 A29 2.20021 0.00010 0.00000 -0.00078 -0.00078 2.19943 A30 2.06210 -0.00006 0.00000 0.00020 0.00020 2.06230 A31 2.01348 -0.00003 0.00000 0.00005 0.00005 2.01353 A32 2.14731 0.00010 0.00000 -0.00011 -0.00012 2.14719 A33 2.07788 -0.00023 0.00000 -0.00040 -0.00041 2.07748 A34 2.05790 0.00013 0.00000 0.00060 0.00059 2.05849 A35 2.11017 -0.00007 0.00000 -0.00031 -0.00031 2.10986 A36 2.09506 0.00002 0.00000 -0.00028 -0.00028 2.09478 A37 2.07791 0.00004 0.00000 0.00059 0.00059 2.07850 A38 2.10151 -0.00004 0.00000 -0.00011 -0.00011 2.10140 A39 2.08839 -0.00000 0.00000 -0.00005 -0.00005 2.08834 A40 2.09328 0.00004 0.00000 0.00016 0.00016 2.09344 A41 2.08479 0.00005 0.00000 0.00020 0.00019 2.08498 A42 2.09858 -0.00003 0.00000 -0.00016 -0.00016 2.09842 A43 2.09981 -0.00002 0.00000 -0.00004 -0.00004 2.09977 A44 2.09626 -0.00001 0.00000 -0.00003 -0.00003 2.09623 A45 2.09604 0.00004 0.00000 0.00019 0.00019 2.09623 A46 2.09088 -0.00002 0.00000 -0.00017 -0.00017 2.09071 A47 2.11573 -0.00006 0.00000 -0.00036 -0.00036 2.11537 A48 2.07711 0.00005 0.00000 0.00037 0.00037 2.07748 A49 2.09033 0.00001 0.00000 -0.00001 -0.00001 2.09032 D1 0.20984 -0.00021 0.00000 -0.01931 -0.01931 0.19053 D2 -2.87757 -0.00031 0.00000 -0.03869 -0.03869 -2.91626 D3 -1.90322 -0.00002 0.00000 -0.01820 -0.01821 -1.92144 D4 1.29256 -0.00012 0.00000 -0.03759 -0.03759 1.25496 D5 2.35354 -0.00006 0.00000 -0.01891 -0.01891 2.33463 D6 -0.73387 -0.00017 0.00000 -0.03830 -0.03829 -0.77216 D7 1.62639 -0.00006 0.00000 0.01019 0.01019 1.63658 D8 -1.65208 0.00009 0.00000 0.00535 0.00535 -1.64673 D9 -2.85823 -0.00024 0.00000 0.00439 0.00439 -2.85384 D10 0.14649 -0.00009 0.00000 -0.00045 -0.00045 0.14604 D11 -0.17472 0.00002 0.00000 0.00446 0.00446 -0.17026 D12 2.82999 0.00017 0.00000 -0.00038 -0.00038 2.82962 D13 -0.02734 -0.00011 0.00000 0.00199 0.00200 -0.02534 D14 3.04286 -0.00001 0.00000 0.02760 0.02759 3.07045 D15 2.82204 0.00006 0.00000 0.08048 0.08049 2.90253 D16 -0.31445 0.00003 0.00000 0.07715 0.07716 -0.23729 D17 -0.23899 -0.00005 0.00000 0.05174 0.05173 -0.18726 D18 2.90771 -0.00008 0.00000 0.04840 0.04839 2.95610 D19 3.14003 -0.00002 0.00000 -0.00079 -0.00079 3.13925 D20 0.00149 -0.00003 0.00000 -0.00215 -0.00215 -0.00066 D21 -0.00656 0.00001 0.00000 0.00248 0.00248 -0.00408 D22 3.13807 -0.00000 0.00000 0.00112 0.00112 3.13920 D23 3.13795 0.00004 0.00000 0.00287 0.00287 3.14082 D24 -0.00950 0.00003 0.00000 0.00271 0.00271 -0.00678 D25 0.00141 0.00002 0.00000 -0.00042 -0.00042 0.00098 D26 3.13715 0.00001 0.00000 -0.00059 -0.00059 3.13656 D27 0.00759 -0.00002 0.00000 -0.00273 -0.00273 0.00486 D28 -3.13819 -0.00001 0.00000 -0.00115 -0.00115 -3.13935 D29 -3.13709 -0.00001 0.00000 -0.00135 -0.00135 -3.13844 D30 0.00031 0.00000 0.00000 0.00023 0.00023 0.00054 D31 -0.00335 0.00001 0.00000 0.00088 0.00088 -0.00247 D32 3.13747 0.00001 0.00000 0.00148 0.00148 3.13895 D33 -3.14073 -0.00001 0.00000 -0.00070 -0.00070 -3.14144 D34 0.00009 -0.00000 0.00000 -0.00011 -0.00011 -0.00002 D35 -0.00184 0.00002 0.00000 0.00119 0.00119 -0.00065 D36 -3.13962 -0.00000 0.00000 -0.00006 -0.00006 -3.13969 D37 3.14052 0.00001 0.00000 0.00060 0.00060 3.14112 D38 0.00274 -0.00001 0.00000 -0.00066 -0.00066 0.00208 D39 0.00278 -0.00003 0.00000 -0.00141 -0.00141 0.00137 D40 -3.13296 -0.00002 0.00000 -0.00125 -0.00125 -3.13421 D41 3.14058 -0.00001 0.00000 -0.00016 -0.00016 3.14042 D42 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D43 -0.13756 -0.00014 0.00000 -0.02831 -0.02831 -0.16588 D44 2.98946 -0.00002 0.00000 -0.02123 -0.02123 2.96823 D45 3.13757 -0.00028 0.00000 -0.02360 -0.02360 3.11397 D46 -0.01859 -0.00016 0.00000 -0.01652 -0.01652 -0.03511 D47 3.12456 0.00006 0.00000 0.00431 0.00431 3.12887 D48 -0.02706 0.00008 0.00000 0.00413 0.00413 -0.02293 D49 -0.00262 -0.00005 0.00000 -0.00269 -0.00269 -0.00531 D50 3.12895 -0.00003 0.00000 -0.00287 -0.00287 3.12607 D51 -3.12261 -0.00004 0.00000 -0.00270 -0.00270 -3.12531 D52 0.02531 -0.00006 0.00000 -0.00382 -0.00382 0.02149 D53 0.00516 0.00007 0.00000 0.00402 0.00402 0.00918 D54 -3.13010 0.00005 0.00000 0.00289 0.00290 -3.12721 D55 -0.00132 -0.00000 0.00000 -0.00015 -0.00015 -0.00147 D56 3.13755 0.00002 0.00000 -0.00006 -0.00006 3.13749 D57 -3.13299 -0.00002 0.00000 0.00004 0.00004 -3.13295 D58 0.00588 0.00000 0.00000 0.00013 0.00013 0.00601 D59 0.00282 0.00003 0.00000 0.00176 0.00176 0.00458 D60 3.14076 0.00002 0.00000 0.00047 0.00047 3.14123 D61 -3.13604 0.00001 0.00000 0.00167 0.00167 -3.13438 D62 0.00190 0.00000 0.00000 0.00038 0.00038 0.00228 D63 -0.00030 -0.00001 0.00000 -0.00046 -0.00046 -0.00076 D64 3.13705 -0.00002 0.00000 -0.00110 -0.00110 3.13595 D65 -3.13825 0.00000 0.00000 0.00084 0.00084 -3.13741 D66 -0.00089 -0.00001 0.00000 0.00020 0.00020 -0.00070 D67 -0.00376 -0.00004 0.00000 -0.00249 -0.00249 -0.00625 D68 3.13146 -0.00002 0.00000 -0.00136 -0.00136 3.13010 D69 -3.14113 -0.00004 0.00000 -0.00185 -0.00185 3.14021 D70 -0.00591 -0.00002 0.00000 -0.00072 -0.00072 -0.00662 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.256446 0.001800 NO RMS Displacement 0.053173 0.001200 NO Predicted change in Energy=-2.468592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012017 0.009479 0.006874 2 6 0 0.012273 0.051022 2.178963 3 7 0 1.201350 0.078244 2.402412 4 8 0 2.293937 0.070006 1.849258 5 6 0 -1.229339 -0.002681 2.913062 6 6 0 -1.219975 -0.265199 4.294131 7 6 0 -2.409542 -0.314841 5.003024 8 6 0 -3.626874 -0.111403 4.356150 9 6 0 -3.643580 0.145841 2.990258 10 6 0 -2.456315 0.201456 2.270610 11 1 0 -2.480506 0.409112 1.209489 12 1 0 -4.585049 0.307042 2.479081 13 1 0 -4.553994 -0.153721 4.914597 14 1 0 -2.387110 -0.516092 6.067451 15 1 0 -0.274333 -0.426028 4.795548 16 6 0 1.282343 -0.222577 -0.384644 17 6 0 1.870379 -1.528448 -0.680030 18 6 0 1.216820 -2.740233 -0.409569 19 6 0 1.810165 -3.954423 -0.722013 20 6 0 3.070607 -3.991452 -1.314193 21 6 0 3.734342 -2.799201 -1.585803 22 6 0 3.141923 -1.584754 -1.268740 23 1 0 3.668652 -0.659251 -1.473013 24 1 0 4.717430 -2.815974 -2.041431 25 1 0 3.531634 -4.941409 -1.556770 26 1 0 1.288971 -4.878585 -0.500844 27 1 0 0.239732 -2.736424 0.057824 28 1 0 1.906058 0.630960 -0.619641 29 1 0 -0.403611 1.016421 -0.064580 30 1 0 -0.745461 -0.786712 -0.027462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172622 0.000000 3 N 2.686185 1.210196 0.000000 4 O 2.952198 2.305441 1.224661 0.000000 5 C 3.150865 1.443395 2.485068 3.681092 0.000000 6 C 4.462643 2.468272 3.091823 4.293873 1.405828 7 C 5.551110 3.738230 4.467240 5.676007 2.420384 8 C 5.656678 4.243809 5.211987 6.432218 2.800446 9 C 4.701853 3.745992 4.880930 6.046631 2.420037 10 C 3.337057 2.474866 3.662113 4.770715 1.399960 11 H 2.774784 2.698529 3.884405 4.829038 2.153405 12 H 5.207011 4.614216 5.791428 6.911824 3.397801 13 H 6.688940 5.326951 6.284016 7.506032 3.883591 14 H 6.530535 4.604237 5.163603 6.328417 3.399146 15 H 4.815587 2.675115 2.856402 3.939884 2.152908 16 C 1.372044 2.874024 2.804413 2.469665 4.151116 17 C 2.525960 3.757807 3.539845 3.021879 4.984629 18 C 3.040458 3.992810 3.981368 3.762968 4.951542 19 C 4.423138 5.262287 5.137615 4.800156 6.169978 20 C 5.220655 6.156065 5.819768 5.206350 7.229766 21 C 4.945756 6.012572 5.531870 4.701782 7.259369 22 C 3.757141 4.935294 4.473113 3.630320 6.252868 23 H 4.023008 5.216370 4.652999 3.668670 6.607500 24 H 5.877619 6.940453 6.362944 5.416609 8.235635 25 H 6.285996 7.160025 6.804576 6.184432 8.187631 26 H 5.083652 5.754332 5.745148 5.569693 6.463055 27 H 2.757890 3.510103 3.787368 3.912166 4.217097 28 H 2.111344 3.428546 3.151969 2.561363 4.765733 29 H 1.082766 2.477587 3.089033 3.440239 3.253728 30 H 1.083069 2.478764 3.231487 3.673416 3.081481 6 7 8 9 10 6 C 0.000000 7 C 1.385664 0.000000 8 C 2.412605 1.393460 0.000000 9 C 2.782607 2.405474 1.390005 0.000000 10 C 2.416804 2.781157 2.411963 1.389455 0.000000 11 H 3.399801 3.862648 3.389184 2.143173 1.081519 12 H 3.865952 3.389669 2.148623 1.083352 2.141521 13 H 3.393094 2.152313 1.083145 2.149806 3.393681 14 H 2.137713 1.083518 2.151590 3.389099 3.864669 15 H 1.082370 2.148145 3.395820 3.864962 3.395600 16 C 5.306066 6.531882 6.825533 5.982509 4.605186 17 C 5.990689 7.217178 7.588867 6.832130 5.515353 18 C 5.847098 6.951920 7.285891 6.596343 5.415609 19 C 6.924870 7.989276 8.373646 7.767655 6.665582 20 C 7.984194 9.135465 9.594989 8.984754 7.808851 21 C 8.095680 9.345158 9.834559 9.167733 7.886703 22 C 7.191169 8.471509 8.923383 8.196162 6.859870 23 H 7.570594 8.888313 9.354356 8.604517 7.229852 24 H 9.049783 10.328297 10.856848 10.197879 8.897258 25 H 8.870049 9.986671 10.465936 9.901478 8.772311 26 H 7.111253 8.049802 8.395352 7.858925 6.893108 27 H 5.117030 6.110460 6.349566 5.655681 4.560289 28 H 5.892396 7.150755 7.478164 6.638162 5.250555 29 H 4.615989 5.610403 5.586077 4.537328 3.214167 30 H 4.378733 5.319550 5.289106 4.286652 3.030616 11 12 13 14 15 11 H 0.000000 12 H 2.459955 0.000000 13 H 4.282984 2.478911 0.000000 14 H 4.946162 4.287760 2.481083 0.000000 15 H 4.292374 4.948301 4.289967 2.467727 0.000000 16 C 4.135133 6.550397 7.883496 7.428362 5.412857 17 C 5.123926 7.417651 8.629153 8.042361 5.983065 18 C 5.119565 7.161834 8.266745 7.738663 5.888321 19 C 6.417242 8.325013 9.312316 8.691148 6.873004 20 C 7.519893 9.564258 10.566955 9.815980 7.824948 21 C 7.532015 9.766487 10.860490 10.062656 7.900826 22 C 6.459785 8.793813 9.975402 9.248348 7.056135 23 H 6.793332 9.201975 10.424443 9.672194 7.409209 24 H 8.531116 10.803905 11.892569 11.023516 8.796239 25 H 8.510352 10.474486 11.409554 10.618084 8.673292 26 H 6.715201 8.383005 9.262373 8.699851 7.093726 27 H 4.315139 6.197070 7.296465 6.924290 5.296057 28 H 4.757823 7.200102 8.542586 8.028961 5.932588 29 H 2.511089 4.945487 6.586888 6.624550 5.071313 30 H 2.443445 4.713967 6.271327 6.317928 4.859371 16 17 18 19 20 16 C 0.000000 17 C 1.462306 0.000000 18 C 2.518632 1.403108 0.000000 19 C 3.784057 2.427085 1.387060 0.000000 20 C 4.273917 2.812312 2.412554 1.393112 0.000000 21 C 3.754207 2.430966 2.779373 2.404813 1.391323 22 C 2.468844 1.402346 2.404023 2.772692 2.408184 23 H 2.658891 2.148979 3.387164 3.856959 3.389166 24 H 4.611992 3.408348 3.863027 3.389559 2.150035 25 H 5.357291 3.895734 3.394055 2.152769 1.083424 26 H 4.657462 3.404931 2.141514 1.083806 2.150062 27 H 2.757217 2.159315 1.083131 2.134930 3.386942 28 H 1.082945 2.160547 3.447336 4.587528 4.817185 29 H 2.116601 3.467876 4.105760 5.481087 6.221777 30 H 2.134904 2.796182 2.795138 4.128925 5.146689 21 22 23 24 25 21 C 0.000000 22 C 1.387937 0.000000 23 H 2.143926 1.084309 0.000000 24 H 1.083670 2.143636 2.464648 0.000000 25 H 2.151973 3.391455 4.285168 2.481628 0.000000 26 H 3.388335 3.856477 4.940726 4.287435 2.479610 27 H 3.862350 3.392466 4.291340 4.946006 4.278492 28 H 4.005258 2.618794 2.345129 4.669760 5.879797 29 H 5.830587 4.559268 4.623299 6.694793 7.294417 30 H 5.152394 4.158052 4.646532 6.165805 6.155797 26 27 28 29 30 26 H 0.000000 27 H 2.449870 0.000000 28 H 5.545268 3.817706 0.000000 29 H 6.148678 3.809556 2.406501 0.000000 30 H 4.594173 2.186151 3.064478 1.835627 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.244916 0.404627 1.579349 2 6 0 1.132157 0.838349 -0.044178 3 7 0 0.460186 1.569025 -0.736379 4 8 0 -0.650407 2.078595 -0.818332 5 6 0 2.439647 0.227132 -0.060642 6 6 0 3.220502 0.266208 -1.229013 7 6 0 4.477340 -0.316937 -1.248099 8 6 0 4.978901 -0.952627 -0.114051 9 6 0 4.210962 -0.997390 1.043697 10 6 0 2.950932 -0.412632 1.074778 11 1 0 2.364780 -0.447408 1.983018 12 1 0 4.593267 -1.487842 1.930799 13 1 0 5.960988 -1.408986 -0.135144 14 1 0 5.069002 -0.277391 -2.154952 15 1 0 2.829237 0.757571 -2.110487 16 6 0 -1.469169 0.875765 1.177181 17 6 0 -2.511036 0.099685 0.505951 18 6 0 -2.301693 -1.198222 0.015722 19 6 0 -3.326679 -1.900330 -0.601031 20 6 0 -4.588127 -1.326521 -0.743341 21 6 0 -4.811933 -0.038865 -0.266233 22 6 0 -3.784567 0.664794 0.346754 23 1 0 -3.962087 1.671991 0.706984 24 1 0 -5.787694 0.419568 -0.376105 25 1 0 -5.386654 -1.877299 -1.225840 26 1 0 -3.141799 -2.900325 -0.975818 27 1 0 -1.327052 -1.661653 0.107810 28 1 0 -1.757990 1.873954 1.482095 29 1 0 0.325587 0.984592 2.293876 30 1 0 -0.031567 -0.656919 1.554006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1467972 0.2069031 0.1994665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.3329318139 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.30D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 7.80D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999166 -0.040814 0.000895 0.000691 Ang= -4.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473795190 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352855 0.000022140 0.000133110 2 6 0.000089603 -0.000269434 -0.000284728 3 7 -0.000024132 0.000044737 0.000503851 4 8 0.000090884 0.000076701 -0.000235752 5 6 -0.000084447 0.000204838 -0.000039051 6 6 0.000001637 -0.000070296 -0.000038077 7 6 0.000010983 0.000031797 0.000005074 8 6 -0.000005529 0.000005981 -0.000017536 9 6 -0.000023849 -0.000023190 0.000027751 10 6 0.000034967 0.000068300 0.000009319 11 1 -0.000015783 -0.000033887 0.000027196 12 1 0.000014863 0.000000202 0.000010280 13 1 0.000014610 0.000000912 -0.000010175 14 1 -0.000003658 -0.000003966 -0.000020871 15 1 -0.000018103 -0.000002744 -0.000003872 16 6 0.000143007 -0.000049446 -0.000333623 17 6 0.000043267 0.000044119 0.000144971 18 6 0.000009113 0.000001329 -0.000015574 19 6 -0.000028947 0.000013982 -0.000031034 20 6 0.000025692 -0.000004785 0.000039747 21 6 0.000000877 -0.000005496 0.000008688 22 6 -0.000042551 0.000000987 -0.000104198 23 1 -0.000013002 -0.000018628 -0.000005924 24 1 -0.000019059 -0.000001804 0.000003108 25 1 -0.000016872 0.000016522 -0.000009799 26 1 0.000015934 0.000014708 -0.000000153 27 1 0.000022022 -0.000015207 0.000020740 28 1 0.000063873 -0.000021727 0.000232073 29 1 0.000011943 -0.000005285 -0.000030529 30 1 0.000055513 -0.000021361 0.000014989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503851 RMS 0.000102385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383257 RMS 0.000051654 Search for a saddle point. Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03657 0.00088 0.00404 0.00677 0.01445 Eigenvalues --- 0.01844 0.01893 0.02007 0.02042 0.02066 Eigenvalues --- 0.02079 0.02098 0.02125 0.02131 0.02133 Eigenvalues --- 0.02136 0.02146 0.02149 0.02151 0.02162 Eigenvalues --- 0.02166 0.02173 0.02307 0.02742 0.03555 Eigenvalues --- 0.04383 0.06437 0.07124 0.10017 0.11958 Eigenvalues --- 0.15863 0.15933 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21866 0.21999 0.22000 0.22001 Eigenvalues --- 0.22019 0.22189 0.23460 0.23486 0.24360 Eigenvalues --- 0.24905 0.24996 0.25090 0.31988 0.35114 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35241 0.35250 0.35264 0.35286 0.35347 Eigenvalues --- 0.35457 0.35757 0.36752 0.39332 0.41184 Eigenvalues --- 0.41343 0.41751 0.41840 0.44988 0.45017 Eigenvalues --- 0.45425 0.46297 0.46337 0.46361 0.46974 Eigenvalues --- 0.49863 0.51324 0.93387 0.98036 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.82870 0.33135 0.21977 -0.15512 -0.12319 D8 D46 D17 D18 D45 1 0.11893 -0.10723 -0.10487 -0.09921 -0.09672 RFO step: Lambda0=5.832946622D-07 Lambda=-4.61455876D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00761278 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10566 -0.00007 0.00000 0.00232 0.00232 4.10798 R2 2.59279 0.00021 0.00000 -0.00002 -0.00002 2.59277 R3 2.04613 -0.00001 0.00000 -0.00000 -0.00000 2.04613 R4 2.04670 -0.00002 0.00000 -0.00000 -0.00000 2.04670 R5 2.28694 0.00012 0.00000 -0.00015 -0.00015 2.28679 R6 2.72762 0.00003 0.00000 -0.00000 -0.00000 2.72762 R7 2.31427 0.00019 0.00000 -0.00002 -0.00002 2.31425 R8 2.65663 -0.00003 0.00000 -0.00001 -0.00001 2.65662 R9 2.64554 -0.00002 0.00000 0.00005 0.00005 2.64559 R10 2.61852 -0.00002 0.00000 0.00000 0.00000 2.61853 R11 2.04538 -0.00002 0.00000 -0.00001 -0.00001 2.04538 R12 2.63326 -0.00002 0.00000 -0.00001 -0.00001 2.63325 R13 2.04755 -0.00002 0.00000 -0.00001 -0.00001 2.04754 R14 2.62673 -0.00004 0.00000 -0.00003 -0.00003 2.62670 R15 2.04685 -0.00002 0.00000 -0.00001 -0.00001 2.04684 R16 2.62569 0.00001 0.00000 0.00004 0.00004 2.62573 R17 2.04724 -0.00002 0.00000 -0.00001 -0.00001 2.04723 R18 2.04377 -0.00003 0.00000 -0.00007 -0.00007 2.04371 R19 2.76336 -0.00005 0.00000 0.00003 0.00003 2.76338 R20 2.04647 -0.00003 0.00000 0.00000 0.00000 2.04647 R21 2.65149 -0.00001 0.00000 0.00001 0.00001 2.65150 R22 2.65005 -0.00001 0.00000 -0.00004 -0.00004 2.65001 R23 2.62116 -0.00003 0.00000 -0.00003 -0.00003 2.62114 R24 2.04682 -0.00001 0.00000 0.00003 0.00003 2.04685 R25 2.63260 -0.00002 0.00000 0.00002 0.00002 2.63262 R26 2.04810 -0.00002 0.00000 -0.00001 -0.00001 2.04809 R27 2.62922 -0.00003 0.00000 -0.00004 -0.00004 2.62918 R28 2.04737 -0.00002 0.00000 -0.00001 -0.00001 2.04737 R29 2.62282 -0.00001 0.00000 0.00009 0.00009 2.62291 R30 2.04784 -0.00002 0.00000 -0.00000 -0.00000 2.04784 R31 2.04905 -0.00002 0.00000 -0.00000 -0.00000 2.04904 A1 1.85248 0.00001 0.00000 0.00002 0.00002 1.85250 A2 1.62306 -0.00002 0.00000 -0.00125 -0.00125 1.62180 A3 1.62414 0.00003 0.00000 0.00077 0.00077 1.62492 A4 2.07104 -0.00001 0.00000 0.00033 0.00033 2.07137 A5 2.10072 -0.00002 0.00000 -0.00034 -0.00034 2.10038 A6 2.02266 0.00003 0.00000 0.00021 0.00021 2.02287 A7 1.76808 0.00016 0.00000 -0.00015 -0.00015 1.76793 A8 2.09225 -0.00014 0.00000 -0.00012 -0.00012 2.09213 A9 2.42207 -0.00002 0.00000 0.00036 0.00036 2.42243 A10 2.48658 -0.00038 0.00000 0.00041 0.00041 2.48698 A11 2.09538 -0.00004 0.00000 -0.00016 -0.00016 2.09522 A12 2.11191 0.00005 0.00000 0.00021 0.00021 2.11212 A13 2.07589 -0.00001 0.00000 -0.00005 -0.00005 2.07585 A14 2.09850 0.00001 0.00000 0.00003 0.00003 2.09853 A15 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A16 2.10333 -0.00001 0.00000 -0.00003 -0.00003 2.10329 A17 2.10279 0.00001 0.00000 0.00002 0.00002 2.10281 A18 2.08456 0.00000 0.00000 -0.00001 -0.00001 2.08455 A19 2.09583 -0.00001 0.00000 -0.00001 -0.00001 2.09582 A20 2.08712 -0.00001 0.00000 -0.00003 -0.00003 2.08709 A21 2.09753 0.00000 0.00000 0.00002 0.00002 2.09755 A22 2.09853 0.00000 0.00000 0.00001 0.00001 2.09854 A23 2.10144 0.00000 0.00000 0.00002 0.00002 2.10146 A24 2.09630 -0.00000 0.00000 -0.00002 -0.00002 2.09628 A25 2.08545 0.00000 0.00000 -0.00001 -0.00001 2.08544 A26 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A27 2.09192 0.00001 0.00000 0.00004 0.00004 2.09196 A28 2.09063 -0.00002 0.00000 -0.00004 -0.00004 2.09059 A29 2.19943 -0.00000 0.00000 -0.00035 -0.00035 2.19908 A30 2.06230 0.00000 0.00000 0.00021 0.00021 2.06251 A31 2.01353 0.00001 0.00000 0.00013 0.00013 2.01366 A32 2.14719 0.00001 0.00000 -0.00016 -0.00016 2.14704 A33 2.07748 0.00000 0.00000 0.00014 0.00014 2.07762 A34 2.05849 -0.00001 0.00000 0.00001 0.00001 2.05851 A35 2.10986 0.00000 0.00000 -0.00001 -0.00001 2.10985 A36 2.09478 0.00001 0.00000 -0.00009 -0.00009 2.09469 A37 2.07850 -0.00002 0.00000 0.00009 0.00009 2.07859 A38 2.10140 0.00001 0.00000 0.00003 0.00003 2.10143 A39 2.08834 0.00000 0.00000 0.00001 0.00001 2.08835 A40 2.09344 -0.00001 0.00000 -0.00004 -0.00004 2.09340 A41 2.08498 -0.00000 0.00000 -0.00002 -0.00002 2.08496 A42 2.09842 0.00000 0.00000 0.00000 0.00000 2.09843 A43 2.09977 0.00000 0.00000 0.00002 0.00002 2.09979 A44 2.09623 0.00000 0.00000 0.00001 0.00001 2.09624 A45 2.09623 -0.00000 0.00000 -0.00001 -0.00001 2.09622 A46 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A47 2.11537 0.00000 0.00000 -0.00002 -0.00002 2.11535 A48 2.07748 0.00000 0.00000 0.00005 0.00005 2.07753 A49 2.09032 -0.00000 0.00000 -0.00003 -0.00003 2.09030 D1 0.19053 0.00001 0.00000 -0.00210 -0.00210 0.18843 D2 -2.91626 -0.00004 0.00000 -0.00420 -0.00420 -2.92046 D3 -1.92144 0.00003 0.00000 -0.00200 -0.00200 -1.92343 D4 1.25496 -0.00002 0.00000 -0.00410 -0.00410 1.25087 D5 2.33463 0.00001 0.00000 -0.00217 -0.00217 2.33246 D6 -0.77216 -0.00005 0.00000 -0.00427 -0.00427 -0.77643 D7 1.63658 0.00003 0.00000 0.00203 0.00203 1.63861 D8 -1.64673 0.00009 0.00000 0.00189 0.00189 -1.64484 D9 -2.85384 0.00001 0.00000 0.00066 0.00066 -2.85318 D10 0.14604 0.00007 0.00000 0.00052 0.00052 0.14656 D11 -0.17026 -0.00000 0.00000 0.00121 0.00121 -0.16905 D12 2.82962 0.00006 0.00000 0.00107 0.00107 2.83069 D13 -0.02534 0.00002 0.00000 0.00076 0.00076 -0.02458 D14 3.07045 0.00010 0.00000 0.00350 0.00350 3.07395 D15 2.90253 0.00000 0.00000 0.00420 0.00420 2.90673 D16 -0.23729 0.00001 0.00000 0.00425 0.00425 -0.23305 D17 -0.18726 -0.00009 0.00000 0.00110 0.00110 -0.18616 D18 2.95610 -0.00008 0.00000 0.00114 0.00114 2.95725 D19 3.13925 -0.00001 0.00000 -0.00019 -0.00019 3.13906 D20 -0.00066 -0.00000 0.00000 -0.00007 -0.00007 -0.00073 D21 -0.00408 -0.00001 0.00000 -0.00023 -0.00023 -0.00431 D22 3.13920 -0.00001 0.00000 -0.00011 -0.00011 3.13908 D23 3.14082 -0.00000 0.00000 0.00005 0.00005 3.14087 D24 -0.00678 0.00001 0.00000 0.00030 0.00030 -0.00648 D25 0.00098 0.00000 0.00000 0.00009 0.00009 0.00108 D26 3.13656 0.00002 0.00000 0.00035 0.00035 3.13691 D27 0.00486 0.00001 0.00000 0.00020 0.00020 0.00506 D28 -3.13935 0.00000 0.00000 0.00001 0.00001 -3.13934 D29 -3.13844 0.00001 0.00000 0.00008 0.00008 -3.13836 D30 0.00054 -0.00000 0.00000 -0.00011 -0.00011 0.00043 D31 -0.00247 -0.00000 0.00000 -0.00003 -0.00003 -0.00251 D32 3.13895 -0.00001 0.00000 -0.00012 -0.00012 3.13883 D33 -3.14144 0.00001 0.00000 0.00016 0.00016 -3.14127 D34 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D35 -0.00065 -0.00001 0.00000 -0.00011 -0.00011 -0.00075 D36 -3.13969 -0.00000 0.00000 -0.00008 -0.00008 -3.13976 D37 3.14112 -0.00000 0.00000 -0.00002 -0.00002 3.14110 D38 0.00208 0.00000 0.00000 0.00001 0.00001 0.00209 D39 0.00137 0.00001 0.00000 0.00007 0.00007 0.00144 D40 -3.13421 -0.00001 0.00000 -0.00018 -0.00018 -3.13439 D41 3.14042 0.00000 0.00000 0.00005 0.00005 3.14047 D42 0.00484 -0.00001 0.00000 -0.00021 -0.00021 0.00463 D43 -0.16588 -0.00003 0.00000 -0.00960 -0.00960 -0.17547 D44 2.96823 -0.00007 0.00000 -0.01002 -0.01002 2.95820 D45 3.11397 -0.00009 0.00000 -0.00947 -0.00947 3.10450 D46 -0.03511 -0.00013 0.00000 -0.00990 -0.00990 -0.04501 D47 3.12887 -0.00002 0.00000 -0.00068 -0.00068 3.12819 D48 -0.02293 -0.00004 0.00000 -0.00150 -0.00150 -0.02443 D49 -0.00531 0.00002 0.00000 -0.00026 -0.00026 -0.00557 D50 3.12607 0.00000 0.00000 -0.00108 -0.00108 3.12500 D51 -3.12531 0.00002 0.00000 0.00062 0.00062 -3.12469 D52 0.02149 0.00002 0.00000 0.00025 0.00025 0.02175 D53 0.00918 -0.00002 0.00000 0.00021 0.00021 0.00939 D54 -3.12721 -0.00002 0.00000 -0.00015 -0.00015 -3.12736 D55 -0.00147 0.00000 0.00000 0.00016 0.00016 -0.00130 D56 3.13749 -0.00001 0.00000 -0.00032 -0.00032 3.13717 D57 -3.13295 0.00001 0.00000 0.00098 0.00098 -3.13197 D58 0.00601 0.00000 0.00000 0.00049 0.00049 0.00650 D59 0.00458 -0.00001 0.00000 -0.00002 -0.00002 0.00456 D60 3.14123 0.00000 0.00000 -0.00013 -0.00013 3.14110 D61 -3.13438 -0.00000 0.00000 0.00047 0.00047 -3.13391 D62 0.00228 0.00001 0.00000 0.00036 0.00036 0.00264 D63 -0.00076 0.00001 0.00000 -0.00003 -0.00003 -0.00079 D64 3.13595 0.00002 0.00000 0.00000 0.00000 3.13595 D65 -3.13741 -0.00001 0.00000 0.00008 0.00008 -3.13733 D66 -0.00070 -0.00000 0.00000 0.00011 0.00011 -0.00059 D67 -0.00625 0.00001 0.00000 -0.00007 -0.00007 -0.00632 D68 3.13010 0.00001 0.00000 0.00030 0.00030 3.13040 D69 3.14021 0.00000 0.00000 -0.00010 -0.00010 3.14011 D70 -0.00662 0.00000 0.00000 0.00027 0.00027 -0.00636 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.036846 0.001800 NO RMS Displacement 0.007610 0.001200 NO Predicted change in Energy=-2.015625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009698 0.007119 0.009626 2 6 0 0.011713 0.045767 2.183026 3 7 0 1.200479 0.070829 2.407935 4 8 0 2.293930 0.062200 1.856522 5 6 0 -1.231203 -0.004350 2.915168 6 6 0 -1.224320 -0.263709 4.296843 7 6 0 -2.414997 -0.309732 5.004118 8 6 0 -3.631073 -0.105985 4.354994 9 6 0 -3.645373 0.147946 2.988472 10 6 0 -2.456957 0.200088 2.270424 11 1 0 -2.479351 0.405021 1.208772 12 1 0 -4.585849 0.309289 2.475523 13 1 0 -4.559075 -0.145577 4.912167 14 1 0 -2.394435 -0.508569 6.069031 15 1 0 -0.279689 -0.424864 4.800051 16 6 0 1.285285 -0.223712 -0.380518 17 6 0 1.873311 -1.528875 -0.679104 18 6 0 1.223383 -2.741392 -0.403196 19 6 0 1.815935 -3.954930 -0.719592 20 6 0 3.072011 -3.990615 -1.321081 21 6 0 3.732188 -2.797645 -1.598038 22 6 0 3.140566 -1.583780 -1.277076 23 1 0 3.664503 -0.657702 -1.485857 24 1 0 4.711893 -2.813353 -2.060929 25 1 0 3.532465 -4.940086 -1.566610 26 1 0 1.297780 -4.879685 -0.493836 27 1 0 0.250173 -2.738570 0.072259 28 1 0 1.909549 0.630419 -0.611871 29 1 0 -0.401647 1.014075 -0.059636 30 1 0 -0.742589 -0.789447 -0.027589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173848 0.000000 3 N 2.687093 1.210115 0.000000 4 O 2.953093 2.305513 1.224648 0.000000 5 C 3.151885 1.443393 2.485159 3.681266 0.000000 6 C 4.464177 2.468152 3.091851 4.294120 1.405823 7 C 5.552550 3.738163 4.467289 5.676239 2.420401 8 C 5.657682 4.243862 5.212121 6.432442 2.800501 9 C 4.702285 3.746126 4.881112 6.046816 2.420079 10 C 3.337292 2.475032 3.662302 4.770875 1.399987 11 H 2.774069 2.698821 3.884691 4.829214 2.153427 12 H 5.207025 4.614387 5.791634 6.911987 3.397838 13 H 6.689922 5.327000 6.284145 7.506252 3.883643 14 H 6.532173 4.604115 5.163597 6.328647 3.399146 15 H 4.817434 2.674926 2.856367 3.940191 2.152903 16 C 1.372033 2.875128 2.805247 2.470517 4.152394 17 C 2.525738 3.759898 3.541407 3.022886 4.988083 18 C 3.040596 3.990607 3.976376 3.756664 4.952568 19 C 4.422955 5.261747 5.134875 4.796058 6.172812 20 C 5.220114 6.159267 5.822673 5.208443 7.235590 21 C 4.944997 6.018585 5.539450 4.709701 7.266827 22 C 3.756425 4.941402 4.481180 3.639434 6.259543 23 H 4.022215 5.224791 4.665167 3.683507 6.615424 24 H 5.876707 6.948195 6.373325 5.427870 8.244539 25 H 6.285402 7.163393 6.807675 6.186653 8.193922 26 H 5.083683 5.751490 5.739106 5.562259 6.464206 27 H 2.758671 3.502104 3.775074 3.899339 4.213379 28 H 2.111462 3.428563 3.152006 2.561949 4.765213 29 H 1.082765 2.477502 3.089567 3.441490 3.251894 30 H 1.083067 2.480599 3.232239 3.673639 3.084630 6 7 8 9 10 6 C 0.000000 7 C 1.385665 0.000000 8 C 2.412616 1.393455 0.000000 9 C 2.782587 2.405436 1.389988 0.000000 10 C 2.416790 2.781144 2.411983 1.389476 0.000000 11 H 3.399777 3.862599 3.389145 2.143135 1.081483 12 H 3.865929 3.389628 2.148595 1.083348 2.141535 13 H 3.393106 2.152318 1.083142 2.149793 3.393698 14 H 2.137703 1.083511 2.151573 3.389055 3.864649 15 H 1.082366 2.148124 3.395811 3.864939 3.395596 16 C 5.308240 6.534048 6.827115 5.983277 4.605591 17 C 5.996333 7.223220 7.593748 6.835109 5.517268 18 C 5.849832 6.956280 7.290507 6.599733 5.417145 19 C 6.930576 7.996819 8.380674 7.772337 6.667982 20 C 7.994333 9.146819 9.604141 8.990172 7.812195 21 C 8.107861 9.357674 9.843842 9.172839 7.890305 22 C 7.201624 8.481797 8.930800 8.200167 6.862886 23 H 7.582575 8.899505 9.361910 8.608309 7.233100 24 H 9.064247 10.342900 10.867336 10.203413 8.901340 25 H 8.881193 9.999348 10.476173 9.907482 8.775956 26 H 7.114691 8.055848 8.401962 7.863733 6.895164 27 H 5.113333 6.109470 6.351094 5.657875 4.560284 28 H 5.892034 7.150169 7.477335 6.637199 5.249684 29 H 4.613939 5.607821 5.583251 4.534634 3.211862 30 H 4.382827 5.324016 5.293155 4.289695 3.033002 11 12 13 14 15 11 H 0.000000 12 H 2.459910 0.000000 13 H 4.282937 2.478881 0.000000 14 H 4.946107 4.287713 2.481081 0.000000 15 H 4.292377 4.948274 4.289955 2.467685 0.000000 16 C 4.134444 6.550669 7.885122 7.430892 5.415523 17 C 5.123445 7.419654 8.634316 8.049348 5.989606 18 C 5.119433 7.165253 8.272132 7.743631 5.890612 19 C 6.416950 8.329175 9.320334 8.700001 6.878914 20 C 7.519268 9.567978 10.576917 9.829569 7.836882 21 C 7.531166 9.769169 10.870201 10.077664 7.915856 22 C 6.458965 8.795635 9.982967 9.260540 7.069137 23 H 6.792448 9.203038 10.431885 9.685520 7.424520 24 H 8.530115 10.806401 11.903443 11.041203 8.814409 25 H 8.509691 10.478635 11.420809 10.633414 8.686433 26 H 6.715185 8.388065 9.270350 8.706912 7.096413 27 H 4.315568 6.200986 7.299122 6.923014 5.290180 28 H 4.756889 7.198981 8.541678 8.028451 5.932561 29 H 2.509315 4.942803 6.583907 6.621949 5.069711 30 H 2.443703 4.716294 6.275454 6.322678 4.863466 16 17 18 19 20 16 C 0.000000 17 C 1.462320 0.000000 18 C 2.518542 1.403113 0.000000 19 C 3.783986 2.427071 1.387047 0.000000 20 C 4.273945 2.812326 2.412571 1.393122 0.000000 21 C 3.754307 2.430975 2.779372 2.404787 1.391300 22 C 2.468941 1.402327 2.404021 2.772686 2.408213 23 H 2.659098 2.148992 3.387179 3.856952 3.389175 24 H 4.612122 3.408353 3.863024 3.389536 2.150007 25 H 5.357314 3.895744 3.394060 2.152776 1.083419 26 H 4.657369 3.404921 2.141507 1.083801 2.150041 27 H 2.756986 2.159278 1.083145 2.134987 3.387002 28 H 1.082945 2.160645 3.447242 4.587569 4.817494 29 H 2.116794 3.467819 4.106371 5.481261 6.221291 30 H 2.134687 2.795382 2.795750 4.128583 5.145073 21 22 23 24 25 21 C 0.000000 22 C 1.387984 0.000000 23 H 2.143950 1.084307 0.000000 24 H 1.083668 2.143675 2.464664 0.000000 25 H 2.151960 3.391490 4.285181 2.481611 0.000000 26 H 3.388288 3.856465 4.940712 4.287386 2.479579 27 H 3.862358 3.392435 4.291315 4.946011 4.278552 28 H 4.005766 2.619270 2.345841 4.670382 5.880128 29 H 5.829620 4.558320 4.621960 6.693479 7.293849 30 H 5.150029 4.155849 4.643961 6.162958 6.154062 26 27 28 29 30 26 H 0.000000 27 H 2.449963 0.000000 28 H 5.545218 3.817283 0.000000 29 H 6.149227 3.811116 2.407028 0.000000 30 H 4.594621 2.189663 3.064514 1.835746 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245926 0.398602 1.577410 2 6 0 1.133238 0.835122 -0.045233 3 7 0 0.461817 1.567008 -0.736546 4 8 0 -0.648354 2.077473 -0.818461 5 6 0 2.441575 0.225683 -0.060214 6 6 0 3.225781 0.270718 -1.226118 7 6 0 4.483561 -0.310436 -1.243941 8 6 0 4.982726 -0.950226 -0.111148 9 6 0 4.211422 -1.001078 1.044088 10 6 0 2.950458 -0.418220 1.073976 11 1 0 2.361663 -0.457932 1.980259 12 1 0 4.591804 -1.494813 1.930191 13 1 0 5.965519 -1.405097 -0.131292 14 1 0 5.077782 -0.266260 -2.148898 15 1 0 2.836398 0.765188 -2.106685 16 6 0 -1.469229 0.873047 1.176276 17 6 0 -2.512840 0.099766 0.504493 18 6 0 -2.302822 -1.193700 0.002932 19 6 0 -3.329508 -1.893855 -0.613183 20 6 0 -4.593329 -1.322449 -0.743726 21 6 0 -4.817801 -0.039130 -0.255444 22 6 0 -3.788746 0.662640 0.356982 23 1 0 -3.966980 1.666446 0.726208 24 1 0 -5.795422 0.417449 -0.356093 25 1 0 -5.393138 -1.871668 -1.225868 26 1 0 -3.144038 -2.890260 -0.997112 27 1 0 -1.326127 -1.654717 0.084992 28 1 0 -1.755886 1.871453 1.482518 29 1 0 0.326159 0.975819 2.292895 30 1 0 -0.034987 -0.663358 1.549502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497891 0.2065732 0.1992240 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.1797221997 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.30D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 7.92D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001501 0.000096 0.000079 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473798343 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238230 0.000007726 0.000075572 2 6 0.000026689 -0.000246418 -0.000187054 3 7 -0.000017931 0.000070142 0.000342656 4 8 0.000112673 0.000051829 -0.000164418 5 6 -0.000092494 0.000163417 -0.000042698 6 6 -0.000006845 -0.000050747 -0.000016315 7 6 0.000013736 0.000009808 0.000001934 8 6 -0.000002311 0.000004656 -0.000014841 9 6 -0.000007112 -0.000011270 0.000017073 10 6 0.000047156 0.000049332 0.000027535 11 1 -0.000012566 -0.000024581 0.000009368 12 1 0.000015086 -0.000000264 0.000005879 13 1 0.000013967 0.000002660 -0.000007932 14 1 -0.000001746 -0.000000614 -0.000015658 15 1 -0.000015889 -0.000001900 -0.000002074 16 6 0.000064803 -0.000039948 -0.000274239 17 6 0.000035629 0.000028195 0.000123270 18 6 -0.000001500 0.000000241 -0.000016483 19 6 -0.000025681 0.000010877 -0.000012730 20 6 0.000019059 0.000007189 0.000027869 21 6 -0.000001179 0.000002701 0.000009998 22 6 -0.000030212 -0.000000270 -0.000066645 23 1 -0.000008564 -0.000013921 -0.000005691 24 1 -0.000017435 0.000000634 0.000002614 25 1 -0.000014442 0.000014667 -0.000009314 26 1 0.000010162 0.000012774 -0.000001321 27 1 0.000019782 -0.000008285 0.000009337 28 1 0.000044898 -0.000015306 0.000181481 29 1 0.000030365 -0.000004917 -0.000020468 30 1 0.000040132 -0.000018409 0.000023297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342656 RMS 0.000075968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217186 RMS 0.000037040 Search for a saddle point. Step number 18 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03740 0.00118 0.00322 0.00561 0.01385 Eigenvalues --- 0.01843 0.01876 0.02004 0.02042 0.02065 Eigenvalues --- 0.02079 0.02098 0.02124 0.02131 0.02133 Eigenvalues --- 0.02137 0.02146 0.02148 0.02151 0.02162 Eigenvalues --- 0.02166 0.02173 0.02303 0.02691 0.03425 Eigenvalues --- 0.04305 0.06403 0.07121 0.10014 0.11958 Eigenvalues --- 0.15861 0.15933 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21862 0.21999 0.22000 0.22001 Eigenvalues --- 0.22020 0.22170 0.23457 0.23485 0.24344 Eigenvalues --- 0.24884 0.24983 0.25077 0.31970 0.35114 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35240 0.35250 0.35264 0.35286 0.35346 Eigenvalues --- 0.35457 0.35732 0.36713 0.39332 0.41184 Eigenvalues --- 0.41342 0.41751 0.41840 0.44988 0.45017 Eigenvalues --- 0.45425 0.46293 0.46337 0.46360 0.46974 Eigenvalues --- 0.49842 0.51233 0.93359 0.98089 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.83107 0.33481 0.21689 -0.16293 -0.12044 D8 D17 D18 R2 A3 1 0.11254 -0.09863 -0.09331 -0.09168 -0.08794 RFO step: Lambda0=1.811309492D-07 Lambda=-5.47749851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01193544 RMS(Int)= 0.00004127 Iteration 2 RMS(Cart)= 0.00006979 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10798 -0.00005 0.00000 0.00044 0.00044 4.10842 R2 2.59277 0.00010 0.00000 -0.00008 -0.00008 2.59269 R3 2.04613 -0.00001 0.00000 -0.00006 -0.00006 2.04607 R4 2.04670 -0.00001 0.00000 0.00002 0.00002 2.04672 R5 2.28679 0.00013 0.00000 -0.00005 -0.00005 2.28673 R6 2.72762 0.00002 0.00000 0.00001 0.00001 2.72763 R7 2.31425 0.00017 0.00000 0.00015 0.00015 2.31440 R8 2.65662 -0.00002 0.00000 -0.00001 -0.00001 2.65662 R9 2.64559 -0.00005 0.00000 -0.00009 -0.00009 2.64550 R10 2.61853 -0.00003 0.00000 -0.00002 -0.00002 2.61851 R11 2.04538 -0.00001 0.00000 -0.00001 -0.00001 2.04536 R12 2.63325 -0.00002 0.00000 -0.00002 -0.00002 2.63323 R13 2.04754 -0.00002 0.00000 -0.00002 -0.00002 2.04752 R14 2.62670 -0.00003 0.00000 -0.00002 -0.00002 2.62668 R15 2.04684 -0.00002 0.00000 -0.00002 -0.00002 2.04682 R16 2.62573 -0.00001 0.00000 -0.00001 -0.00001 2.62572 R17 2.04723 -0.00002 0.00000 -0.00002 -0.00002 2.04721 R18 2.04371 -0.00001 0.00000 -0.00001 -0.00001 2.04369 R19 2.76338 -0.00007 0.00000 -0.00020 -0.00020 2.76318 R20 2.04647 -0.00002 0.00000 -0.00002 -0.00002 2.04645 R21 2.65150 -0.00002 0.00000 -0.00001 -0.00001 2.65149 R22 2.65001 -0.00002 0.00000 -0.00011 -0.00011 2.64990 R23 2.62114 -0.00003 0.00000 -0.00010 -0.00010 2.62104 R24 2.04685 -0.00001 0.00000 0.00002 0.00002 2.04687 R25 2.63262 -0.00001 0.00000 0.00006 0.00006 2.63268 R26 2.04809 -0.00002 0.00000 -0.00001 -0.00001 2.04807 R27 2.62918 -0.00002 0.00000 -0.00007 -0.00007 2.62911 R28 2.04737 -0.00002 0.00000 -0.00002 -0.00002 2.04734 R29 2.62291 -0.00003 0.00000 0.00005 0.00005 2.62296 R30 2.04784 -0.00002 0.00000 -0.00002 -0.00002 2.04782 R31 2.04904 -0.00001 0.00000 0.00001 0.00001 2.04905 A1 1.85250 -0.00002 0.00000 -0.00001 -0.00001 1.85249 A2 1.62180 -0.00000 0.00000 -0.00133 -0.00133 1.62048 A3 1.62492 0.00002 0.00000 0.00112 0.00112 1.62604 A4 2.07137 -0.00002 0.00000 0.00005 0.00005 2.07142 A5 2.10038 -0.00001 0.00000 -0.00038 -0.00038 2.10000 A6 2.02287 0.00003 0.00000 0.00044 0.00044 2.02331 A7 1.76793 0.00013 0.00000 0.00037 0.00037 1.76830 A8 2.09213 -0.00012 0.00000 -0.00083 -0.00083 2.09129 A9 2.42243 -0.00001 0.00000 0.00060 0.00059 2.42303 A10 2.48698 -0.00022 0.00000 0.00021 0.00021 2.48719 A11 2.09522 -0.00002 0.00000 -0.00012 -0.00012 2.09510 A12 2.11212 0.00002 0.00000 0.00009 0.00009 2.11221 A13 2.07585 -0.00000 0.00000 0.00003 0.00003 2.07588 A14 2.09853 0.00000 0.00000 0.00002 0.00002 2.09855 A15 2.08136 0.00000 0.00000 0.00005 0.00005 2.08141 A16 2.10329 -0.00001 0.00000 -0.00007 -0.00007 2.10322 A17 2.10281 -0.00000 0.00000 -0.00004 -0.00004 2.10277 A18 2.08455 0.00000 0.00000 0.00002 0.00002 2.08457 A19 2.09582 0.00000 0.00000 0.00002 0.00002 2.09585 A20 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08710 A21 2.09755 0.00000 0.00000 -0.00001 -0.00001 2.09755 A22 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A23 2.10146 0.00000 0.00000 0.00003 0.00003 2.10150 A24 2.09628 0.00000 0.00000 0.00002 0.00002 2.09630 A25 2.08544 -0.00000 0.00000 -0.00005 -0.00005 2.08539 A26 2.10062 0.00000 0.00000 -0.00004 -0.00004 2.10058 A27 2.09196 0.00001 0.00000 0.00009 0.00009 2.09205 A28 2.09059 -0.00001 0.00000 -0.00005 -0.00005 2.09054 A29 2.19908 -0.00001 0.00000 -0.00063 -0.00063 2.19845 A30 2.06251 0.00000 0.00000 0.00034 0.00034 2.06285 A31 2.01366 0.00001 0.00000 0.00032 0.00032 2.01397 A32 2.14704 -0.00000 0.00000 -0.00031 -0.00031 2.14673 A33 2.07762 -0.00001 0.00000 0.00015 0.00015 2.07777 A34 2.05851 0.00001 0.00000 0.00016 0.00016 2.05866 A35 2.10985 -0.00000 0.00000 -0.00008 -0.00008 2.10977 A36 2.09469 0.00001 0.00000 -0.00013 -0.00013 2.09456 A37 2.07859 -0.00001 0.00000 0.00019 0.00019 2.07879 A38 2.10143 -0.00000 0.00000 -0.00002 -0.00002 2.10141 A39 2.08835 0.00000 0.00000 0.00003 0.00003 2.08838 A40 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A41 2.08496 0.00000 0.00000 0.00004 0.00004 2.08500 A42 2.09843 -0.00000 0.00000 -0.00003 -0.00003 2.09840 A43 2.09979 -0.00000 0.00000 -0.00002 -0.00002 2.09977 A44 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A45 2.09622 0.00000 0.00000 0.00003 0.00003 2.09626 A46 2.09071 -0.00000 0.00000 -0.00003 -0.00003 2.09068 A47 2.11535 -0.00000 0.00000 -0.00010 -0.00010 2.11524 A48 2.07753 0.00000 0.00000 0.00013 0.00013 2.07766 A49 2.09030 -0.00000 0.00000 -0.00003 -0.00003 2.09027 D1 0.18843 0.00001 0.00000 -0.00254 -0.00254 0.18589 D2 -2.92046 -0.00004 0.00000 -0.00581 -0.00581 -2.92626 D3 -1.92343 0.00004 0.00000 -0.00210 -0.00210 -1.92553 D4 1.25087 -0.00001 0.00000 -0.00537 -0.00537 1.24550 D5 2.33246 0.00001 0.00000 -0.00252 -0.00252 2.32994 D6 -0.77643 -0.00004 0.00000 -0.00579 -0.00579 -0.78221 D7 1.63861 0.00002 0.00000 0.00254 0.00254 1.64115 D8 -1.64484 0.00007 0.00000 0.00281 0.00281 -1.64203 D9 -2.85318 -0.00001 0.00000 0.00094 0.00094 -2.85224 D10 0.14656 0.00005 0.00000 0.00122 0.00122 0.14778 D11 -0.16905 0.00000 0.00000 0.00132 0.00132 -0.16773 D12 2.83069 0.00006 0.00000 0.00159 0.00159 2.83228 D13 -0.02458 0.00001 0.00000 -0.00016 -0.00016 -0.02474 D14 3.07395 0.00007 0.00000 0.00410 0.00410 3.07805 D15 2.90673 0.00000 0.00000 -0.00070 -0.00070 2.90603 D16 -0.23305 0.00001 0.00000 -0.00054 -0.00054 -0.23358 D17 -0.18616 -0.00008 0.00000 -0.00554 -0.00554 -0.19171 D18 2.95725 -0.00007 0.00000 -0.00538 -0.00538 2.95187 D19 3.13906 -0.00000 0.00000 -0.00021 -0.00021 3.13885 D20 -0.00073 -0.00000 0.00000 -0.00014 -0.00014 -0.00087 D21 -0.00431 -0.00001 0.00000 -0.00037 -0.00037 -0.00469 D22 3.13908 -0.00001 0.00000 -0.00030 -0.00030 3.13878 D23 3.14087 -0.00000 0.00000 0.00028 0.00028 3.14115 D24 -0.00648 0.00001 0.00000 0.00055 0.00055 -0.00593 D25 0.00108 0.00000 0.00000 0.00044 0.00044 0.00152 D26 3.13691 0.00001 0.00000 0.00072 0.00072 3.13763 D27 0.00506 0.00001 0.00000 0.00006 0.00006 0.00512 D28 -3.13934 0.00000 0.00000 0.00009 0.00009 -3.13925 D29 -3.13836 0.00000 0.00000 -0.00001 -0.00001 -3.13837 D30 0.00043 -0.00000 0.00000 0.00002 0.00002 0.00045 D31 -0.00251 0.00000 0.00000 0.00019 0.00019 -0.00231 D32 3.13883 -0.00000 0.00000 0.00009 0.00009 3.13891 D33 -3.14127 0.00001 0.00000 0.00016 0.00016 -3.14111 D34 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D35 -0.00075 -0.00001 0.00000 -0.00012 -0.00012 -0.00088 D36 -3.13976 -0.00000 0.00000 -0.00024 -0.00024 -3.14000 D37 3.14110 -0.00000 0.00000 -0.00002 -0.00002 3.14108 D38 0.00209 -0.00000 0.00000 -0.00013 -0.00013 0.00196 D39 0.00144 0.00000 0.00000 -0.00020 -0.00020 0.00124 D40 -3.13439 -0.00001 0.00000 -0.00048 -0.00048 -3.13487 D41 3.14047 0.00000 0.00000 -0.00008 -0.00008 3.14039 D42 0.00463 -0.00001 0.00000 -0.00036 -0.00036 0.00427 D43 -0.17547 -0.00001 0.00000 -0.01508 -0.01508 -0.19056 D44 2.95820 -0.00004 0.00000 -0.01532 -0.01532 2.94288 D45 3.10450 -0.00006 0.00000 -0.01536 -0.01536 3.08914 D46 -0.04501 -0.00009 0.00000 -0.01560 -0.01560 -0.06061 D47 3.12819 -0.00002 0.00000 -0.00074 -0.00074 3.12745 D48 -0.02443 -0.00003 0.00000 -0.00180 -0.00180 -0.02623 D49 -0.00557 0.00001 0.00000 -0.00051 -0.00051 -0.00608 D50 3.12500 0.00000 0.00000 -0.00157 -0.00157 3.12343 D51 -3.12469 0.00001 0.00000 0.00084 0.00084 -3.12385 D52 0.02175 0.00001 0.00000 0.00007 0.00007 0.02181 D53 0.00939 -0.00001 0.00000 0.00061 0.00061 0.01000 D54 -3.12736 -0.00002 0.00000 -0.00016 -0.00016 -3.12752 D55 -0.00130 -0.00000 0.00000 0.00008 0.00008 -0.00123 D56 3.13717 -0.00000 0.00000 -0.00037 -0.00037 3.13680 D57 -3.13197 0.00001 0.00000 0.00113 0.00113 -3.13084 D58 0.00650 0.00000 0.00000 0.00069 0.00069 0.00719 D59 0.00456 -0.00001 0.00000 0.00026 0.00026 0.00482 D60 3.14110 0.00001 0.00000 0.00010 0.00010 3.14121 D61 -3.13391 -0.00000 0.00000 0.00071 0.00071 -3.13320 D62 0.00264 0.00001 0.00000 0.00055 0.00055 0.00319 D63 -0.00079 0.00000 0.00000 -0.00016 -0.00016 -0.00095 D64 3.13595 0.00001 0.00000 0.00001 0.00001 3.13596 D65 -3.13733 -0.00001 0.00000 -0.00000 -0.00000 -3.13733 D66 -0.00059 -0.00000 0.00000 0.00017 0.00017 -0.00042 D67 -0.00632 0.00001 0.00000 -0.00028 -0.00028 -0.00660 D68 3.13040 0.00001 0.00000 0.00049 0.00049 3.13089 D69 3.14011 -0.00000 0.00000 -0.00045 -0.00045 3.13966 D70 -0.00636 0.00000 0.00000 0.00032 0.00032 -0.00604 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.056726 0.001800 NO RMS Displacement 0.011936 0.001200 NO Predicted change in Energy=-2.648166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007894 0.002666 0.013507 2 6 0 0.011124 0.039338 2.187197 3 7 0 1.199549 0.063157 2.413891 4 8 0 2.293996 0.053965 1.864289 5 6 0 -1.233462 -0.006308 2.916805 6 6 0 -1.230316 -0.267798 4.298088 7 6 0 -2.422464 -0.309340 5.003139 8 6 0 -3.636365 -0.098989 4.352076 9 6 0 -3.646974 0.156786 2.985876 10 6 0 -2.457037 0.204387 2.270046 11 1 0 -2.476645 0.410373 1.208549 12 1 0 -4.585736 0.323031 2.471378 13 1 0 -4.565555 -0.135009 4.907490 14 1 0 -2.404772 -0.509807 6.067789 15 1 0 -0.287397 -0.434073 4.802826 16 6 0 1.287852 -0.225647 -0.375438 17 6 0 1.876711 -1.529568 -0.677261 18 6 0 1.234003 -2.743261 -0.389884 19 6 0 1.826236 -3.955784 -0.710518 20 6 0 3.074778 -3.989223 -1.327695 21 6 0 3.727892 -2.795046 -1.615797 22 6 0 3.136688 -1.582103 -1.290494 23 1 0 3.655052 -0.655011 -1.508502 24 1 0 4.701727 -2.808996 -2.090947 25 1 0 3.534970 -4.937931 -1.576591 26 1 0 1.314025 -4.881527 -0.475466 27 1 0 0.267325 -2.741942 0.098745 28 1 0 1.912011 0.629609 -0.602837 29 1 0 -0.401000 1.009270 -0.053815 30 1 0 -0.739411 -0.795045 -0.026446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174083 0.000000 3 N 2.687642 1.210088 0.000000 4 O 2.954103 2.305644 1.224729 0.000000 5 C 3.151387 1.443400 2.485416 3.681628 0.000000 6 C 4.463754 2.468069 3.092568 4.295077 1.405820 7 C 5.551930 3.738108 4.467878 5.677091 2.420401 8 C 5.656795 4.243821 5.212382 6.432859 2.800453 9 C 4.701238 3.746113 4.881058 6.046790 2.420002 10 C 3.336309 2.475060 3.662138 4.770700 1.399937 11 H 2.772920 2.698965 3.884304 4.828669 2.153431 12 H 5.205805 4.614365 5.791404 6.911706 3.397736 13 H 6.688969 5.326948 6.284404 7.506679 3.883585 14 H 6.531614 4.604031 5.164338 6.329745 3.399144 15 H 4.817306 2.674836 2.857492 3.941671 2.152928 16 C 1.371992 2.875300 2.805630 2.471212 4.152589 17 C 2.525200 3.761250 3.542674 3.023438 4.991073 18 C 3.040583 3.984927 3.967155 3.745578 4.951110 19 C 4.422395 5.258554 5.128992 4.788164 6.173944 20 C 5.218895 6.161960 5.825610 5.210159 7.241570 21 C 4.943472 6.025849 5.549795 4.720584 7.275752 22 C 3.755038 4.948996 4.492422 3.652329 6.267592 23 H 4.020724 5.236271 4.682993 3.705515 6.625838 24 H 5.874921 6.958253 6.388120 5.444043 8.255853 25 H 6.284091 7.166366 6.810948 6.188594 8.200577 26 H 5.083493 5.744757 5.728122 5.549223 6.462581 27 H 2.759689 3.487519 3.754667 3.878355 4.204464 28 H 2.111627 3.427256 3.151049 2.562028 4.763010 29 H 1.082735 2.476439 3.089734 3.443071 3.247918 30 H 1.083077 2.481877 3.232850 3.673861 3.086894 6 7 8 9 10 6 C 0.000000 7 C 1.385654 0.000000 8 C 2.412568 1.393444 0.000000 9 C 2.782518 2.405421 1.389977 0.000000 10 C 2.416766 2.781170 2.411992 1.389471 0.000000 11 H 3.399780 3.862620 3.389124 2.143098 1.081476 12 H 3.865850 3.389610 2.148588 1.083337 2.141488 13 H 3.393055 2.152297 1.083132 2.149776 3.393693 14 H 2.137699 1.083503 2.151572 3.389041 3.864668 15 H 1.082360 2.148067 3.395739 3.864865 3.395577 16 C 5.308935 6.534718 6.827397 5.983076 4.605182 17 C 5.999981 7.227641 7.598342 6.839112 5.520379 18 C 5.846184 6.955459 7.293754 6.605298 5.421036 19 C 6.930359 7.999617 8.387177 7.780269 6.673620 20 C 8.002017 9.156455 9.614217 8.998791 7.818637 21 C 8.120642 9.371014 9.854771 9.180269 7.896183 22 C 7.213208 8.493168 8.939378 8.205435 6.867223 23 H 7.598240 8.913874 9.371249 8.612667 7.236962 24 H 9.081112 10.359943 10.880279 10.211308 8.907673 25 H 8.889878 10.010380 10.487731 9.917286 8.783176 26 H 7.109639 8.054896 8.407389 7.872547 6.901105 27 H 5.098901 6.099639 6.349396 5.662145 4.562625 28 H 5.890553 7.148164 7.474389 6.633606 5.246222 29 H 4.610611 5.603377 5.577428 4.528002 3.205535 30 H 4.384127 5.325908 5.296064 4.293482 3.036935 11 12 13 14 15 11 H 0.000000 12 H 2.459803 0.000000 13 H 4.282891 2.478881 0.000000 14 H 4.946120 4.287703 2.481079 0.000000 15 H 4.292403 4.948189 4.289876 2.467619 0.000000 16 C 4.133398 6.550149 7.885425 7.431782 5.416573 17 C 5.125559 7.423562 8.639272 8.053986 5.992897 18 C 5.125359 7.173446 8.276474 7.741481 5.883132 19 C 6.423468 8.339431 9.328201 8.701817 6.875089 20 C 7.523781 9.576637 10.588069 9.839969 7.843889 21 C 7.533121 9.774651 10.881651 10.093035 7.930665 22 C 6.459466 8.798696 9.991679 9.273722 7.083140 23 H 6.790812 9.203619 10.440965 9.702718 7.444769 24 H 8.531122 10.811169 11.916831 11.061354 8.834915 25 H 8.514745 10.488548 11.433716 10.645438 8.694376 26 H 6.723785 8.401100 9.277667 8.703767 7.085531 27 H 4.324133 6.210929 7.299100 6.910283 5.268999 28 H 4.752839 7.194824 8.538571 8.026838 5.932116 29 H 2.502108 4.935539 6.577800 6.617910 5.067850 30 H 2.448720 4.720534 6.278436 6.324119 4.863793 16 17 18 19 20 16 C 0.000000 17 C 1.462212 0.000000 18 C 2.518231 1.403107 0.000000 19 C 3.783657 2.426969 1.386996 0.000000 20 C 4.273688 2.812176 2.412543 1.393156 0.000000 21 C 3.754210 2.430875 2.779393 2.404816 1.391265 22 C 2.468906 1.402269 2.404079 2.772728 2.408203 23 H 2.659290 2.149025 3.387266 3.857001 3.389156 24 H 4.612072 3.408249 3.863036 3.389566 2.149989 25 H 5.357045 3.895582 3.394009 2.152781 1.083408 26 H 4.657028 3.404844 2.141473 1.083793 2.150059 27 H 2.756459 2.159203 1.083156 2.135070 3.387069 28 H 1.082934 2.160748 3.446926 4.587460 4.817786 29 H 2.116762 3.467326 4.107026 5.481204 6.220027 30 H 2.134433 2.794132 2.796783 4.128047 5.142379 21 22 23 24 25 21 C 0.000000 22 C 1.388010 0.000000 23 H 2.143961 1.084310 0.000000 24 H 1.083660 2.143674 2.464634 0.000000 25 H 2.151909 3.391469 4.285144 2.481582 0.000000 26 H 3.388290 3.856497 4.940750 4.287387 2.479567 27 H 3.862382 3.392412 4.291296 4.946026 4.278624 28 H 4.006467 2.619996 2.347056 4.671295 5.880451 29 H 5.827551 4.556296 4.619253 6.690806 7.292455 30 H 5.146147 4.152279 4.639763 6.158258 6.151161 26 27 28 29 30 26 H 0.000000 27 H 2.450127 0.000000 28 H 5.544946 3.816355 0.000000 29 H 6.149844 3.813335 2.407402 0.000000 30 H 4.595383 2.195357 3.064621 1.835981 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.246237 0.402048 1.571088 2 6 0 1.133884 0.830774 -0.053134 3 7 0 0.463282 1.559612 -0.748405 4 8 0 -0.646664 2.070181 -0.833848 5 6 0 2.443335 0.223591 -0.061577 6 6 0 3.229016 0.261197 -1.226747 7 6 0 4.487971 -0.317538 -1.238430 8 6 0 4.986828 -0.947603 -0.100078 9 6 0 4.213937 -0.991327 1.054376 10 6 0 2.951740 -0.410873 1.078073 11 1 0 2.361580 -0.445389 1.983673 12 1 0 4.593958 -1.477667 1.944700 13 1 0 5.970577 -1.400572 -0.115355 14 1 0 5.083351 -0.279085 -2.142877 15 1 0 2.839907 0.748110 -2.111628 16 6 0 -1.468519 0.877855 1.168600 17 6 0 -2.514362 0.103337 0.501968 18 6 0 -2.302432 -1.186487 -0.008079 19 6 0 -3.331266 -1.888718 -0.618105 20 6 0 -4.599119 -1.323030 -0.733994 21 6 0 -4.825395 -0.043223 -0.237493 22 6 0 -3.794165 0.660760 0.368762 23 1 0 -3.974078 1.661716 0.744856 24 1 0 -5.806178 0.408904 -0.326729 25 1 0 -5.400642 -1.873913 -1.211340 26 1 0 -3.144323 -2.882075 -1.009133 27 1 0 -1.322367 -1.642368 0.061720 28 1 0 -1.752236 1.878733 1.469421 29 1 0 0.327805 0.980911 2.283625 30 1 0 -0.038314 -0.660618 1.547307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1537608 0.2061962 0.1990243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.0862370507 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.13D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002114 0.000022 0.000032 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473801368 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153882 0.000015414 0.000097892 2 6 0.000025560 -0.000151621 -0.000148993 3 7 -0.000000606 0.000046139 0.000255179 4 8 0.000030758 0.000040679 -0.000113012 5 6 -0.000029893 0.000088961 -0.000006502 6 6 -0.000006225 -0.000041201 -0.000005448 7 6 0.000010817 0.000016766 0.000001070 8 6 -0.000007026 0.000003378 -0.000012459 9 6 -0.000012093 -0.000013404 0.000012779 10 6 0.000021451 0.000031275 0.000007787 11 1 -0.000007731 -0.000013636 0.000012724 12 1 0.000007012 0.000001475 0.000006023 13 1 0.000007428 0.000000934 -0.000005751 14 1 -0.000002082 -0.000001163 -0.000010941 15 1 -0.000007894 0.000001007 -0.000005822 16 6 0.000060275 -0.000027735 -0.000191166 17 6 0.000041792 0.000002249 0.000108323 18 6 -0.000019272 0.000000741 -0.000035355 19 6 -0.000007032 -0.000001940 -0.000019177 20 6 0.000010491 0.000001372 0.000022405 21 6 -0.000001145 -0.000003269 0.000000139 22 6 -0.000007878 -0.000000610 -0.000032871 23 1 -0.000007138 -0.000009827 0.000000840 24 1 -0.000009178 -0.000003848 0.000003813 25 1 -0.000007629 0.000007609 -0.000004663 26 1 0.000008060 0.000007593 -0.000002078 27 1 0.000012998 0.000002060 0.000002210 28 1 0.000010226 -0.000004953 0.000072649 29 1 0.000022125 0.000007085 -0.000019432 30 1 0.000017712 -0.000001529 0.000009838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255179 RMS 0.000051819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198059 RMS 0.000024514 Search for a saddle point. Step number 19 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03907 0.00071 0.00354 0.00526 0.01306 Eigenvalues --- 0.01843 0.01882 0.02002 0.02042 0.02065 Eigenvalues --- 0.02078 0.02098 0.02124 0.02131 0.02133 Eigenvalues --- 0.02137 0.02146 0.02148 0.02151 0.02162 Eigenvalues --- 0.02166 0.02173 0.02300 0.02699 0.03327 Eigenvalues --- 0.04217 0.06362 0.07125 0.10006 0.11958 Eigenvalues --- 0.15856 0.15933 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21889 0.21999 0.22000 0.22001 Eigenvalues --- 0.22020 0.22198 0.23454 0.23484 0.24315 Eigenvalues --- 0.24868 0.24979 0.25080 0.32031 0.35113 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35240 0.35250 0.35265 0.35286 0.35346 Eigenvalues --- 0.35456 0.35696 0.36660 0.39333 0.41183 Eigenvalues --- 0.41341 0.41751 0.41840 0.44987 0.45017 Eigenvalues --- 0.45424 0.46285 0.46337 0.46359 0.46974 Eigenvalues --- 0.49858 0.51059 0.93336 0.98247 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.84109 0.34216 0.20594 -0.16395 -0.11896 D8 R2 A3 A9 D11 1 0.09983 -0.09390 -0.08943 0.08123 0.07974 RFO step: Lambda0=1.444428064D-07 Lambda=-1.81239788D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01219465 RMS(Int)= 0.00004279 Iteration 2 RMS(Cart)= 0.00007745 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10842 -0.00001 0.00000 -0.00070 -0.00070 4.10772 R2 2.59269 0.00011 0.00000 -0.00001 -0.00001 2.59268 R3 2.04607 -0.00000 0.00000 -0.00001 -0.00001 2.04606 R4 2.04672 -0.00001 0.00000 -0.00002 -0.00002 2.04670 R5 2.28673 0.00006 0.00000 0.00001 0.00001 2.28674 R6 2.72763 0.00002 0.00000 0.00007 0.00007 2.72770 R7 2.31440 0.00008 0.00000 0.00013 0.00013 2.31453 R8 2.65662 -0.00001 0.00000 -0.00011 -0.00011 2.65651 R9 2.64550 -0.00001 0.00000 -0.00001 -0.00001 2.64549 R10 2.61851 -0.00001 0.00000 0.00005 0.00005 2.61856 R11 2.04536 -0.00001 0.00000 -0.00001 -0.00001 2.04536 R12 2.63323 -0.00000 0.00000 -0.00003 -0.00003 2.63320 R13 2.04752 -0.00001 0.00000 -0.00002 -0.00002 2.04751 R14 2.62668 -0.00002 0.00000 0.00002 0.00002 2.62670 R15 2.04682 -0.00001 0.00000 -0.00001 -0.00001 2.04682 R16 2.62572 0.00000 0.00000 -0.00002 -0.00002 2.62570 R17 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04720 R18 2.04369 -0.00002 0.00000 0.00003 0.00003 2.04372 R19 2.76318 -0.00001 0.00000 -0.00011 -0.00011 2.76307 R20 2.04645 -0.00001 0.00000 -0.00003 -0.00003 2.04642 R21 2.65149 -0.00001 0.00000 0.00001 0.00001 2.65150 R22 2.64990 -0.00000 0.00000 0.00001 0.00001 2.64991 R23 2.62104 -0.00000 0.00000 -0.00001 -0.00001 2.62103 R24 2.04687 -0.00001 0.00000 -0.00002 -0.00002 2.04685 R25 2.63268 -0.00001 0.00000 0.00000 0.00000 2.63268 R26 2.04807 -0.00001 0.00000 -0.00002 -0.00002 2.04806 R27 2.62911 -0.00001 0.00000 -0.00002 -0.00002 2.62909 R28 2.04734 -0.00001 0.00000 -0.00001 -0.00001 2.04733 R29 2.62296 -0.00001 0.00000 -0.00001 -0.00001 2.62295 R30 2.04782 -0.00001 0.00000 -0.00001 -0.00001 2.04781 R31 2.04905 -0.00001 0.00000 -0.00002 -0.00002 2.04903 A1 1.85249 0.00001 0.00000 0.00002 0.00002 1.85251 A2 1.62048 -0.00000 0.00000 0.00060 0.00060 1.62108 A3 1.62604 0.00000 0.00000 -0.00080 -0.00080 1.62524 A4 2.07142 -0.00001 0.00000 -0.00043 -0.00043 2.07099 A5 2.10000 -0.00001 0.00000 0.00041 0.00041 2.10041 A6 2.02331 0.00002 0.00000 0.00011 0.00011 2.02342 A7 1.76830 0.00008 0.00000 0.00076 0.00076 1.76906 A8 2.09129 -0.00005 0.00000 -0.00130 -0.00130 2.08999 A9 2.42303 -0.00003 0.00000 0.00048 0.00048 2.42351 A10 2.48719 -0.00020 0.00000 -0.00032 -0.00032 2.48687 A11 2.09510 -0.00001 0.00000 0.00014 0.00014 2.09523 A12 2.11221 0.00002 0.00000 -0.00021 -0.00021 2.11200 A13 2.07588 -0.00001 0.00000 0.00007 0.00007 2.07595 A14 2.09855 0.00000 0.00000 -0.00003 -0.00003 2.09851 A15 2.08141 -0.00000 0.00000 0.00002 0.00002 2.08143 A16 2.10322 0.00000 0.00000 0.00001 0.00001 2.10324 A17 2.10277 0.00000 0.00000 -0.00003 -0.00003 2.10273 A18 2.08457 -0.00000 0.00000 0.00005 0.00005 2.08462 A19 2.09585 -0.00000 0.00000 -0.00001 -0.00001 2.09583 A20 2.08710 -0.00000 0.00000 0.00007 0.00007 2.08716 A21 2.09755 0.00000 0.00000 -0.00002 -0.00002 2.09752 A22 2.09854 0.00000 0.00000 -0.00004 -0.00004 2.09850 A23 2.10150 -0.00000 0.00000 -0.00006 -0.00006 2.10143 A24 2.09630 -0.00000 0.00000 -0.00001 -0.00001 2.09629 A25 2.08539 0.00000 0.00000 0.00007 0.00007 2.08546 A26 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10057 A27 2.09205 0.00001 0.00000 -0.00007 -0.00007 2.09198 A28 2.09054 -0.00001 0.00000 0.00008 0.00008 2.09062 A29 2.19845 -0.00000 0.00000 0.00014 0.00014 2.19860 A30 2.06285 -0.00000 0.00000 -0.00000 -0.00001 2.06284 A31 2.01397 0.00001 0.00000 0.00006 0.00006 2.01404 A32 2.14673 -0.00000 0.00000 0.00004 0.00004 2.14677 A33 2.07777 0.00001 0.00000 -0.00002 -0.00002 2.07774 A34 2.05866 -0.00000 0.00000 -0.00002 -0.00002 2.05865 A35 2.10977 0.00000 0.00000 0.00000 0.00000 2.10978 A36 2.09456 -0.00000 0.00000 0.00002 0.00002 2.09458 A37 2.07879 0.00000 0.00000 -0.00002 -0.00002 2.07877 A38 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A39 2.08838 0.00000 0.00000 0.00002 0.00002 2.08840 A40 2.09339 -0.00000 0.00000 -0.00002 -0.00002 2.09337 A41 2.08500 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A43 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A44 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A45 2.09626 -0.00000 0.00000 -0.00001 -0.00001 2.09625 A46 2.09068 0.00000 0.00000 0.00001 0.00001 2.09069 A47 2.11524 0.00000 0.00000 0.00001 0.00001 2.11526 A48 2.07766 -0.00000 0.00000 -0.00001 -0.00001 2.07765 A49 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 D1 0.18589 0.00003 0.00000 0.00243 0.00243 0.18832 D2 -2.92626 -0.00000 0.00000 0.00411 0.00411 -2.92215 D3 -1.92553 0.00003 0.00000 0.00267 0.00267 -1.92287 D4 1.24550 0.00000 0.00000 0.00435 0.00435 1.24985 D5 2.32994 0.00002 0.00000 0.00257 0.00257 2.33251 D6 -0.78221 -0.00001 0.00000 0.00425 0.00425 -0.77796 D7 1.64115 0.00000 0.00000 -0.00152 -0.00152 1.63962 D8 -1.64203 0.00004 0.00000 0.00029 0.00029 -1.64173 D9 -2.85224 0.00000 0.00000 -0.00096 -0.00096 -2.85320 D10 0.14778 0.00004 0.00000 0.00086 0.00086 0.14863 D11 -0.16773 -0.00000 0.00000 -0.00072 -0.00072 -0.16845 D12 2.83228 0.00003 0.00000 0.00109 0.00109 2.83337 D13 -0.02474 0.00001 0.00000 -0.00126 -0.00126 -0.02599 D14 3.07805 0.00005 0.00000 -0.00353 -0.00353 3.07452 D15 2.90603 0.00000 0.00000 -0.01949 -0.01949 2.88653 D16 -0.23358 0.00001 0.00000 -0.01890 -0.01890 -0.25248 D17 -0.19171 -0.00005 0.00000 -0.01696 -0.01696 -0.20867 D18 2.95187 -0.00004 0.00000 -0.01637 -0.01637 2.93550 D19 3.13885 -0.00000 0.00000 -0.00026 -0.00026 3.13859 D20 -0.00087 0.00000 0.00000 0.00011 0.00011 -0.00076 D21 -0.00469 -0.00001 0.00000 -0.00084 -0.00084 -0.00553 D22 3.13878 -0.00000 0.00000 -0.00047 -0.00047 3.13831 D23 3.14115 -0.00000 0.00000 -0.00005 -0.00005 3.14110 D24 -0.00593 0.00000 0.00000 0.00000 0.00001 -0.00592 D25 0.00152 0.00000 0.00000 0.00054 0.00054 0.00206 D26 3.13763 0.00001 0.00000 0.00059 0.00059 3.13822 D27 0.00512 0.00001 0.00000 0.00063 0.00063 0.00575 D28 -3.13925 0.00000 0.00000 0.00030 0.00030 -3.13895 D29 -3.13837 0.00000 0.00000 0.00026 0.00026 -3.13811 D30 0.00045 -0.00000 0.00000 -0.00008 -0.00008 0.00037 D31 -0.00231 -0.00000 0.00000 -0.00011 -0.00011 -0.00242 D32 3.13891 -0.00000 0.00000 -0.00024 -0.00024 3.13868 D33 -3.14111 0.00000 0.00000 0.00023 0.00023 -3.14088 D34 0.00011 0.00000 0.00000 0.00010 0.00010 0.00022 D35 -0.00088 -0.00000 0.00000 -0.00020 -0.00020 -0.00107 D36 -3.14000 -0.00000 0.00000 -0.00007 -0.00007 -3.14008 D37 3.14108 -0.00000 0.00000 -0.00007 -0.00007 3.14101 D38 0.00196 0.00000 0.00000 0.00005 0.00005 0.00201 D39 0.00124 0.00000 0.00000 -0.00002 -0.00002 0.00122 D40 -3.13487 -0.00000 0.00000 -0.00008 -0.00008 -3.13495 D41 3.14039 0.00000 0.00000 -0.00014 -0.00014 3.14024 D42 0.00427 -0.00001 0.00000 -0.00020 -0.00020 0.00407 D43 -0.19056 0.00003 0.00000 0.00141 0.00141 -0.18915 D44 2.94288 0.00000 0.00000 0.00112 0.00112 2.94401 D45 3.08914 -0.00000 0.00000 -0.00036 -0.00036 3.08878 D46 -0.06061 -0.00003 0.00000 -0.00064 -0.00064 -0.06125 D47 3.12745 -0.00001 0.00000 -0.00014 -0.00014 3.12731 D48 -0.02623 -0.00002 0.00000 -0.00005 -0.00005 -0.02628 D49 -0.00608 0.00001 0.00000 0.00014 0.00014 -0.00593 D50 3.12343 0.00001 0.00000 0.00023 0.00023 3.12366 D51 -3.12385 0.00001 0.00000 0.00011 0.00011 -3.12374 D52 0.02181 0.00001 0.00000 0.00018 0.00018 0.02199 D53 0.01000 -0.00001 0.00000 -0.00016 -0.00016 0.00984 D54 -3.12752 -0.00001 0.00000 -0.00009 -0.00009 -3.12762 D55 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D56 3.13680 -0.00000 0.00000 -0.00003 -0.00003 3.13677 D57 -3.13084 0.00000 0.00000 -0.00009 -0.00009 -3.13093 D58 0.00719 0.00000 0.00000 -0.00012 -0.00012 0.00707 D59 0.00482 -0.00001 0.00000 -0.00013 -0.00013 0.00469 D60 3.14121 0.00000 0.00000 0.00004 0.00004 3.14125 D61 -3.13320 -0.00000 0.00000 -0.00010 -0.00010 -3.13330 D62 0.00319 0.00001 0.00000 0.00007 0.00007 0.00326 D63 -0.00095 0.00001 0.00000 0.00011 0.00011 -0.00083 D64 3.13596 0.00001 0.00000 0.00013 0.00013 3.13609 D65 -3.13733 -0.00000 0.00000 -0.00006 -0.00006 -3.13739 D66 -0.00042 -0.00000 0.00000 -0.00004 -0.00004 -0.00046 D67 -0.00660 0.00001 0.00000 0.00003 0.00003 -0.00657 D68 3.13089 0.00000 0.00000 -0.00004 -0.00004 3.13085 D69 3.13966 0.00000 0.00000 0.00002 0.00002 3.13967 D70 -0.00604 0.00000 0.00000 -0.00005 -0.00005 -0.00609 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.061350 0.001800 NO RMS Displacement 0.012202 0.001200 NO Predicted change in Energy=-8.339796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011599 0.002105 0.009997 2 6 0 0.011565 0.046947 2.183124 3 7 0 1.200167 0.076244 2.408269 4 8 0 2.293876 0.068326 1.857027 5 6 0 -1.232265 -0.003003 2.913808 6 6 0 -1.228594 -0.282633 4.291475 7 6 0 -2.420089 -0.328027 4.997443 8 6 0 -3.633829 -0.104367 4.350558 9 6 0 -3.645016 0.168780 2.987718 10 6 0 -2.455699 0.220728 2.271181 11 1 0 -2.475580 0.440175 1.212374 12 1 0 -4.583697 0.345379 2.476548 13 1 0 -4.562520 -0.143677 4.906576 14 1 0 -2.402053 -0.542273 6.059391 15 1 0 -0.285802 -0.459465 4.792843 16 6 0 1.283713 -0.225775 -0.380627 17 6 0 1.874537 -1.529986 -0.677027 18 6 0 1.234254 -2.743501 -0.383513 19 6 0 1.828264 -3.956414 -0.699318 20 6 0 3.076209 -3.990455 -1.317669 21 6 0 3.726861 -2.796459 -1.611973 22 6 0 3.133883 -1.583101 -1.291518 23 1 0 3.650353 -0.656103 -1.514325 24 1 0 4.700156 -2.810861 -2.088200 25 1 0 3.537772 -4.939466 -1.562818 26 1 0 1.317948 -4.881983 -0.459546 27 1 0 0.268061 -2.741689 0.106052 28 1 0 1.906243 0.629535 -0.612178 29 1 0 -0.406062 1.007919 -0.060989 30 1 0 -0.742151 -0.796725 -0.024683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173714 0.000000 3 N 2.688044 1.210093 0.000000 4 O 2.954847 2.305589 1.224797 0.000000 5 C 3.149948 1.443436 2.485675 3.681785 0.000000 6 C 4.460180 2.468149 3.094211 4.296219 1.405764 7 C 5.548372 3.738173 4.469174 5.678096 2.420352 8 C 5.654411 4.243768 5.212737 6.433133 2.800363 9 C 4.700672 3.746037 4.880586 6.046402 2.419987 10 C 3.336821 2.474943 3.661287 4.770032 1.399933 11 H 2.776476 2.698680 3.882490 4.827168 2.153396 12 H 5.206323 4.614281 5.790525 6.910975 3.397744 13 H 6.686450 5.326892 6.284780 7.506986 3.883491 14 H 6.527311 4.604148 5.166164 6.331228 3.399104 15 H 4.812884 2.674979 2.860294 3.943642 2.152888 16 C 1.371987 2.874989 2.806446 2.472655 4.151274 17 C 2.525235 3.760033 3.543134 3.025207 4.987785 18 C 3.040617 3.983616 3.968144 3.748225 4.946350 19 C 4.422454 5.256974 5.129711 4.790640 6.168548 20 C 5.218984 6.160212 5.825821 5.211953 7.236583 21 C 4.943565 6.024214 5.549680 4.721695 7.271797 22 C 3.755113 4.947633 4.492339 3.653240 6.264562 23 H 4.020782 5.235092 4.682572 3.705515 6.623810 24 H 5.875018 6.956591 6.387764 5.444697 8.252137 25 H 6.284179 7.164533 6.811114 6.190364 8.195249 26 H 5.083550 5.743230 5.729070 5.551982 6.456590 27 H 2.759682 3.486619 3.756298 3.881498 4.199390 28 H 2.111608 3.426796 3.150837 2.561677 4.762659 29 H 1.082728 2.476676 3.089535 3.442569 3.248691 30 H 1.083069 2.480783 3.233254 3.675133 3.083008 6 7 8 9 10 6 C 0.000000 7 C 1.385681 0.000000 8 C 2.412556 1.393431 0.000000 9 C 2.782562 2.405464 1.389988 0.000000 10 C 2.416764 2.781170 2.411947 1.389460 0.000000 11 H 3.399748 3.862637 3.389140 2.143148 1.081492 12 H 3.865887 3.389630 2.148589 1.083331 2.141516 13 H 3.393040 2.152267 1.083128 2.149758 3.393640 14 H 2.137744 1.083494 2.151545 3.389060 3.864658 15 H 1.082357 2.148097 3.395733 3.864904 3.395570 16 C 5.305041 6.530869 6.825033 5.982791 4.605936 17 C 5.989267 7.217211 7.592832 6.839709 5.523393 18 C 5.828980 6.938547 7.285238 6.607106 5.426767 19 C 6.910069 7.979147 8.376991 7.782560 6.680173 20 C 7.983844 9.138015 9.604952 9.000581 7.824060 21 C 8.107191 9.357486 9.847787 9.181196 7.899769 22 C 7.203626 8.483682 8.934294 8.205755 6.869501 23 H 7.592820 8.908480 9.368061 8.612272 7.237593 24 H 9.068752 10.347400 10.873731 10.212007 8.910723 25 H 8.870010 9.989920 10.477503 9.919374 8.789132 26 H 7.085978 8.030577 8.395404 7.875585 6.909047 27 H 5.079832 6.080923 6.340035 5.664538 4.569744 28 H 5.891101 7.148561 7.473939 6.632347 5.244752 29 H 4.613679 5.606139 5.578298 4.526543 3.203077 30 H 4.373801 5.315722 5.289981 4.293411 3.040139 11 12 13 14 15 11 H 0.000000 12 H 2.459935 0.000000 13 H 4.282911 2.478842 0.000000 14 H 4.946129 4.287687 2.481023 0.000000 15 H 4.292347 4.948222 4.289869 2.467696 0.000000 16 C 4.136837 6.551043 7.882873 7.426903 5.411357 17 C 5.135648 7.427706 8.633318 8.040158 5.977672 18 C 5.142520 7.181204 8.267207 7.718753 5.858503 19 C 6.442641 8.348939 9.316927 8.673644 6.845565 20 C 7.540156 9.584869 10.577765 9.814395 7.817248 21 C 7.544734 9.780211 10.873940 10.074462 7.911048 22 C 6.467549 8.802182 9.986137 9.260982 7.069389 23 H 6.794392 9.204869 10.437520 9.695657 7.437227 24 H 8.541323 10.816131 11.909572 11.044053 8.816892 25 H 8.532445 10.497825 11.422231 10.616728 8.665134 26 H 6.746223 8.412810 9.264270 8.669950 7.051118 27 H 4.344625 6.220032 7.288978 6.885433 5.242263 28 H 4.750286 7.193073 8.538114 8.027726 5.933400 29 H 2.495334 4.932615 6.578679 6.621642 5.072215 30 H 2.462723 4.724197 6.272081 6.311575 4.850831 16 17 18 19 20 16 C 0.000000 17 C 1.462153 0.000000 18 C 2.518213 1.403115 0.000000 19 C 3.783618 2.426971 1.386989 0.000000 20 C 4.273629 2.812178 2.412538 1.393156 0.000000 21 C 3.754144 2.430881 2.779390 2.404809 1.391255 22 C 2.468843 1.402274 2.404078 2.772717 2.408187 23 H 2.659217 2.149014 3.387255 3.856980 3.389133 24 H 4.612001 3.408250 3.863026 3.389550 2.149968 25 H 5.356980 3.895578 3.393997 2.152775 1.083402 26 H 4.657002 3.404845 2.141469 1.083785 2.150042 27 H 2.756489 2.159214 1.083147 2.135044 3.387048 28 H 1.082920 2.160727 3.446916 4.587440 4.817764 29 H 2.116485 3.467217 4.107043 5.481265 6.220064 30 H 2.134667 2.794688 2.797297 4.128656 5.143112 21 22 23 24 25 21 C 0.000000 22 C 1.388003 0.000000 23 H 2.143948 1.084301 0.000000 24 H 1.083652 2.143667 2.464630 0.000000 25 H 2.151895 3.391448 4.285117 2.481557 0.000000 26 H 3.388268 3.856478 4.940722 4.287352 2.479542 27 H 3.862371 3.392413 4.291293 4.946008 4.278593 28 H 4.006454 2.619992 2.347052 4.671286 5.880423 29 H 5.827511 4.556181 4.619053 6.690748 7.292510 30 H 5.146892 4.152938 4.640355 6.159022 6.151902 26 27 28 29 30 26 H 0.000000 27 H 2.450107 0.000000 28 H 5.544927 3.816366 0.000000 29 H 6.149959 3.813384 2.407018 0.000000 30 H 4.595916 2.195565 3.064859 1.836032 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245156 0.435717 1.564236 2 6 0 1.133249 0.834402 -0.068577 3 7 0 0.462689 1.550355 -0.777157 4 8 0 -0.647578 2.058735 -0.871947 5 6 0 2.441580 0.224671 -0.066432 6 6 0 3.217559 0.219231 -1.238610 7 6 0 4.475507 -0.361868 -1.239980 8 6 0 4.982470 -0.952444 -0.084186 9 6 0 4.218886 -0.954074 1.077281 10 6 0 2.957984 -0.370511 1.090676 11 1 0 2.374978 -0.372030 2.001569 12 1 0 4.605296 -1.409595 1.981047 13 1 0 5.965268 -1.407660 -0.091423 14 1 0 5.063567 -0.356606 -2.149990 15 1 0 2.822001 0.675254 -2.136983 16 6 0 -1.468495 0.901124 1.152912 17 6 0 -2.512570 0.112122 0.500781 18 6 0 -2.298296 -1.187110 0.016204 19 6 0 -3.325625 -1.902756 -0.580606 20 6 0 -4.594284 -1.341441 -0.708339 21 6 0 -4.822927 -0.052589 -0.236986 22 6 0 -3.793209 0.664738 0.356036 23 1 0 -3.974954 1.672537 0.712433 24 1 0 -5.804386 0.396102 -0.335563 25 1 0 -5.394636 -1.902834 -1.175278 26 1 0 -3.136888 -2.903263 -0.952027 27 1 0 -1.317604 -1.640044 0.095591 28 1 0 -1.753820 1.907367 1.433591 29 1 0 0.327538 1.029818 2.265211 30 1 0 -0.034604 -0.626684 1.561033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502854 0.2064380 0.1993147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.1667915265 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.31D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.22D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999936 0.011308 -0.000265 -0.000167 Ang= 1.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473802685 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095628 0.000018281 0.000061534 2 6 -0.000004787 -0.000089602 -0.000076770 3 7 0.000000878 0.000005389 0.000164904 4 8 0.000024942 0.000032269 -0.000075411 5 6 -0.000010844 0.000052843 -0.000009353 6 6 -0.000005675 -0.000011222 0.000001699 7 6 0.000004239 0.000004988 0.000002200 8 6 -0.000002048 0.000003715 -0.000002016 9 6 -0.000000709 -0.000007925 0.000004466 10 6 0.000007456 0.000009924 -0.000001838 11 1 -0.000003853 -0.000006479 0.000006386 12 1 0.000004574 0.000000603 0.000002289 13 1 0.000004328 0.000000925 -0.000002446 14 1 -0.000001047 0.000000078 -0.000004948 15 1 -0.000003422 0.000001599 -0.000004007 16 6 0.000054266 -0.000018478 -0.000106956 17 6 0.000029068 0.000000459 0.000077154 18 6 -0.000015936 0.000000903 -0.000030673 19 6 0.000002616 -0.000002080 -0.000012205 20 6 0.000002349 -0.000003872 0.000015096 21 6 0.000000035 0.000002087 0.000000804 22 6 -0.000001524 -0.000004597 -0.000025218 23 1 -0.000004938 -0.000005437 -0.000000524 24 1 -0.000004060 -0.000002671 0.000002702 25 1 -0.000004795 0.000003833 -0.000002931 26 1 0.000003086 0.000003873 -0.000001593 27 1 0.000006902 0.000004514 0.000005652 28 1 0.000000803 -0.000003115 0.000026402 29 1 0.000008521 0.000005664 -0.000015312 30 1 0.000005200 0.000003532 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164904 RMS 0.000031727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126109 RMS 0.000015973 Search for a saddle point. Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03906 0.00095 0.00331 0.00522 0.01277 Eigenvalues --- 0.01843 0.01876 0.02001 0.02042 0.02065 Eigenvalues --- 0.02078 0.02098 0.02124 0.02131 0.02133 Eigenvalues --- 0.02137 0.02146 0.02148 0.02151 0.02162 Eigenvalues --- 0.02166 0.02173 0.02301 0.02705 0.03270 Eigenvalues --- 0.04165 0.06349 0.07127 0.10004 0.11958 Eigenvalues --- 0.15855 0.15933 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21891 0.21999 0.22000 0.22001 Eigenvalues --- 0.22021 0.22198 0.23453 0.23484 0.24316 Eigenvalues --- 0.24863 0.24977 0.25079 0.32098 0.35113 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35239 0.35250 0.35265 0.35286 0.35345 Eigenvalues --- 0.35456 0.35675 0.36648 0.39335 0.41183 Eigenvalues --- 0.41341 0.41751 0.41840 0.44987 0.45017 Eigenvalues --- 0.45424 0.46281 0.46338 0.46359 0.46974 Eigenvalues --- 0.49853 0.51025 0.93335 0.98364 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.84297 0.34243 0.20415 -0.16571 -0.11921 D8 R2 A3 D43 A9 1 0.09813 -0.09381 -0.08919 0.08104 0.08084 RFO step: Lambda0=5.156689697D-08 Lambda=-2.78379804D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091623 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10772 0.00001 0.00000 0.00068 0.00068 4.10840 R2 2.59268 0.00008 0.00000 0.00005 0.00005 2.59273 R3 2.04606 0.00000 0.00000 0.00001 0.00001 2.04607 R4 2.04670 -0.00001 0.00000 -0.00002 -0.00002 2.04669 R5 2.28674 0.00004 0.00000 -0.00003 -0.00003 2.28671 R6 2.72770 0.00000 0.00000 0.00000 0.00000 2.72770 R7 2.31453 0.00006 0.00000 0.00002 0.00002 2.31455 R8 2.65651 -0.00000 0.00000 0.00001 0.00001 2.65652 R9 2.64549 -0.00001 0.00000 -0.00000 -0.00000 2.64549 R10 2.61856 -0.00001 0.00000 -0.00001 -0.00001 2.61855 R11 2.04536 -0.00001 0.00000 -0.00001 -0.00001 2.04535 R12 2.63320 -0.00001 0.00000 -0.00000 -0.00000 2.63320 R13 2.04751 -0.00000 0.00000 -0.00001 -0.00001 2.04750 R14 2.62670 -0.00001 0.00000 -0.00001 -0.00001 2.62669 R15 2.04682 -0.00000 0.00000 -0.00001 -0.00001 2.04681 R16 2.62570 -0.00000 0.00000 0.00001 0.00001 2.62571 R17 2.04720 -0.00000 0.00000 -0.00001 -0.00001 2.04719 R18 2.04372 -0.00001 0.00000 -0.00002 -0.00002 2.04370 R19 2.76307 -0.00000 0.00000 0.00001 0.00001 2.76308 R20 2.04642 -0.00001 0.00000 -0.00001 -0.00001 2.04641 R21 2.65150 -0.00001 0.00000 -0.00000 -0.00000 2.65150 R22 2.64991 0.00000 0.00000 0.00002 0.00002 2.64994 R23 2.62103 0.00000 0.00000 0.00001 0.00001 2.62104 R24 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R25 2.63268 -0.00001 0.00000 -0.00001 -0.00001 2.63267 R26 2.04806 -0.00001 0.00000 -0.00001 -0.00001 2.04805 R27 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R28 2.04733 -0.00000 0.00000 -0.00001 -0.00001 2.04733 R29 2.62295 -0.00000 0.00000 0.00001 0.00001 2.62295 R30 2.04781 -0.00000 0.00000 -0.00001 -0.00001 2.04780 R31 2.04903 -0.00001 0.00000 -0.00001 -0.00001 2.04902 A1 1.85251 0.00002 0.00000 0.00012 0.00012 1.85263 A2 1.62108 0.00000 0.00000 -0.00017 -0.00017 1.62091 A3 1.62524 -0.00000 0.00000 -0.00002 -0.00002 1.62522 A4 2.07099 -0.00001 0.00000 -0.00002 -0.00002 2.07096 A5 2.10041 -0.00001 0.00000 0.00000 0.00000 2.10041 A6 2.02342 0.00001 0.00000 0.00005 0.00005 2.02346 A7 1.76906 0.00004 0.00000 0.00013 0.00013 1.76920 A8 2.08999 -0.00003 0.00000 -0.00018 -0.00018 2.08981 A9 2.42351 -0.00002 0.00000 0.00010 0.00010 2.42361 A10 2.48687 -0.00013 0.00000 0.00008 0.00008 2.48695 A11 2.09523 -0.00001 0.00000 -0.00005 -0.00005 2.09518 A12 2.11200 0.00001 0.00000 0.00007 0.00007 2.11207 A13 2.07595 -0.00000 0.00000 -0.00002 -0.00002 2.07593 A14 2.09851 0.00000 0.00000 0.00002 0.00002 2.09853 A15 2.08143 -0.00000 0.00000 -0.00002 -0.00002 2.08141 A16 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A17 2.10273 -0.00000 0.00000 -0.00001 -0.00001 2.10272 A18 2.08462 0.00000 0.00000 0.00001 0.00001 2.08462 A19 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A20 2.08716 -0.00000 0.00000 -0.00001 -0.00001 2.08715 A21 2.09752 0.00000 0.00000 0.00000 0.00000 2.09753 A22 2.09850 0.00000 0.00000 0.00001 0.00001 2.09850 A23 2.10143 0.00000 0.00000 0.00002 0.00002 2.10145 A24 2.09629 -0.00000 0.00000 -0.00001 -0.00001 2.09629 A25 2.08546 -0.00000 0.00000 -0.00001 -0.00001 2.08545 A26 2.10057 -0.00000 0.00000 -0.00001 -0.00001 2.10056 A27 2.09198 0.00000 0.00000 0.00004 0.00004 2.09201 A28 2.09062 -0.00000 0.00000 -0.00003 -0.00003 2.09060 A29 2.19860 -0.00000 0.00000 0.00006 0.00006 2.19865 A30 2.06284 -0.00000 0.00000 -0.00002 -0.00002 2.06282 A31 2.01404 0.00001 0.00000 0.00003 0.00003 2.01406 A32 2.14677 -0.00001 0.00000 -0.00000 -0.00000 2.14676 A33 2.07774 0.00001 0.00000 0.00003 0.00003 2.07777 A34 2.05865 -0.00000 0.00000 -0.00002 -0.00002 2.05862 A35 2.10978 0.00000 0.00000 0.00001 0.00001 2.10979 A36 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 A37 2.07877 0.00000 0.00000 0.00002 0.00002 2.07879 A38 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A39 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A40 2.09337 -0.00000 0.00000 -0.00001 -0.00001 2.09336 A41 2.08501 -0.00000 0.00000 -0.00001 -0.00001 2.08500 A42 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A43 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 A44 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A45 2.09625 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A46 2.09069 0.00000 0.00000 0.00001 0.00001 2.09070 A47 2.11526 0.00000 0.00000 0.00001 0.00001 2.11527 A48 2.07765 -0.00000 0.00000 -0.00002 -0.00002 2.07764 A49 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 D1 0.18832 0.00002 0.00000 0.00043 0.00043 0.18875 D2 -2.92215 -0.00000 0.00000 -0.00088 -0.00088 -2.92303 D3 -1.92287 0.00002 0.00000 0.00049 0.00049 -1.92238 D4 1.24985 0.00000 0.00000 -0.00082 -0.00082 1.24903 D5 2.33251 0.00001 0.00000 0.00046 0.00046 2.33297 D6 -0.77796 -0.00001 0.00000 -0.00086 -0.00085 -0.77881 D7 1.63962 -0.00000 0.00000 -0.00008 -0.00008 1.63954 D8 -1.64173 0.00001 0.00000 0.00051 0.00051 -1.64123 D9 -2.85320 0.00001 0.00000 -0.00022 -0.00022 -2.85341 D10 0.14863 0.00002 0.00000 0.00037 0.00037 0.14900 D11 -0.16845 -0.00001 0.00000 -0.00014 -0.00014 -0.16860 D12 2.83337 0.00001 0.00000 0.00044 0.00044 2.83382 D13 -0.02599 0.00001 0.00000 -0.00001 -0.00001 -0.02600 D14 3.07452 0.00004 0.00000 0.00172 0.00172 3.07624 D15 2.88653 0.00001 0.00000 0.00069 0.00069 2.88722 D16 -0.25248 0.00002 0.00000 0.00074 0.00074 -0.25174 D17 -0.20867 -0.00002 0.00000 -0.00127 -0.00127 -0.20993 D18 2.93550 -0.00002 0.00000 -0.00122 -0.00122 2.93429 D19 3.13859 -0.00000 0.00000 -0.00009 -0.00009 3.13850 D20 -0.00076 0.00000 0.00000 -0.00001 -0.00001 -0.00077 D21 -0.00553 -0.00000 0.00000 -0.00014 -0.00014 -0.00567 D22 3.13831 -0.00000 0.00000 -0.00006 -0.00006 3.13825 D23 3.14110 -0.00000 0.00000 0.00004 0.00004 3.14114 D24 -0.00592 0.00000 0.00000 0.00010 0.00010 -0.00582 D25 0.00206 0.00000 0.00000 0.00009 0.00009 0.00215 D26 3.13822 0.00000 0.00000 0.00015 0.00015 3.13838 D27 0.00575 0.00000 0.00000 0.00008 0.00008 0.00584 D28 -3.13895 0.00000 0.00000 0.00005 0.00005 -3.13891 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.00037 -0.00000 0.00000 -0.00004 -0.00004 0.00033 D31 -0.00242 0.00000 0.00000 0.00003 0.00003 -0.00239 D32 3.13868 -0.00000 0.00000 -0.00001 -0.00001 3.13866 D33 -3.14088 0.00000 0.00000 0.00007 0.00007 -3.14082 D34 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 D35 -0.00107 -0.00000 0.00000 -0.00008 -0.00008 -0.00115 D36 -3.14008 -0.00000 0.00000 -0.00004 -0.00004 -3.14012 D37 3.14101 -0.00000 0.00000 -0.00004 -0.00004 3.14097 D38 0.00201 0.00000 0.00000 0.00001 0.00001 0.00201 D39 0.00122 0.00000 0.00000 0.00002 0.00002 0.00124 D40 -3.13495 -0.00000 0.00000 -0.00004 -0.00004 -3.13499 D41 3.14024 0.00000 0.00000 -0.00002 -0.00002 3.14022 D42 0.00407 -0.00000 0.00000 -0.00008 -0.00008 0.00399 D43 -0.18915 0.00002 0.00000 0.00038 0.00038 -0.18877 D44 2.94401 -0.00000 0.00000 -0.00017 -0.00017 2.94383 D45 3.08878 0.00000 0.00000 -0.00019 -0.00019 3.08859 D46 -0.06125 -0.00001 0.00000 -0.00074 -0.00074 -0.06199 D47 3.12731 -0.00001 0.00000 -0.00035 -0.00035 3.12696 D48 -0.02628 -0.00001 0.00000 -0.00053 -0.00053 -0.02680 D49 -0.00593 0.00001 0.00000 0.00020 0.00020 -0.00573 D50 3.12366 0.00000 0.00000 0.00003 0.00003 3.12369 D51 -3.12374 0.00001 0.00000 0.00026 0.00026 -3.12348 D52 0.02199 0.00001 0.00000 0.00033 0.00033 0.02231 D53 0.00984 -0.00001 0.00000 -0.00027 -0.00027 0.00957 D54 -3.12762 -0.00001 0.00000 -0.00020 -0.00020 -3.12782 D55 -0.00123 -0.00000 0.00000 -0.00001 -0.00001 -0.00124 D56 3.13677 -0.00000 0.00000 -0.00007 -0.00007 3.13670 D57 -3.13093 0.00000 0.00000 0.00016 0.00016 -3.13077 D58 0.00707 0.00000 0.00000 0.00010 0.00010 0.00717 D59 0.00469 -0.00001 0.00000 -0.00012 -0.00012 0.00458 D60 3.14125 0.00000 0.00000 -0.00001 -0.00001 3.14124 D61 -3.13330 -0.00000 0.00000 -0.00005 -0.00005 -3.13335 D62 0.00326 0.00000 0.00000 0.00005 0.00005 0.00331 D63 -0.00083 0.00000 0.00000 0.00005 0.00005 -0.00078 D64 3.13609 0.00000 0.00000 0.00008 0.00008 3.13617 D65 -3.13739 -0.00000 0.00000 -0.00005 -0.00005 -3.13744 D66 -0.00046 -0.00000 0.00000 -0.00003 -0.00003 -0.00049 D67 -0.00657 0.00000 0.00000 0.00015 0.00015 -0.00643 D68 3.13085 0.00000 0.00000 0.00008 0.00008 3.13093 D69 3.13967 0.00000 0.00000 0.00012 0.00012 3.13979 D70 -0.00609 0.00000 0.00000 0.00006 0.00006 -0.00603 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003420 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.134062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011673 0.001257 0.010339 2 6 0 0.011510 0.045884 2.183829 3 7 0 1.200051 0.075937 2.409105 4 8 0 2.293879 0.068799 1.858066 5 6 0 -1.232489 -0.003328 2.914275 6 6 0 -1.229120 -0.282293 4.292085 7 6 0 -2.420715 -0.326887 4.997929 8 6 0 -3.634293 -0.103172 4.350760 9 6 0 -3.645198 0.169183 2.987764 10 6 0 -2.455768 0.220389 2.271351 11 1 0 -2.475480 0.439189 1.212419 12 1 0 -4.583751 0.345785 2.476366 13 1 0 -4.563069 -0.141867 4.906671 14 1 0 -2.402896 -0.540581 6.059989 15 1 0 -0.286453 -0.459166 4.793664 16 6 0 1.283659 -0.226292 -0.380493 17 6 0 1.874834 -1.530312 -0.677063 18 6 0 1.234757 -2.744028 -0.383943 19 6 0 1.828900 -3.956748 -0.700263 20 6 0 3.076775 -3.990403 -1.318764 21 6 0 3.727168 -2.796208 -1.612830 22 6 0 3.134025 -1.583043 -1.291933 23 1 0 3.650259 -0.655893 -1.514622 24 1 0 4.700376 -2.810315 -2.089236 25 1 0 3.538438 -4.939261 -1.564300 26 1 0 1.318770 -4.882475 -0.460725 27 1 0 0.268690 -2.742508 0.105867 28 1 0 1.906093 0.629212 -0.611552 29 1 0 -0.406307 1.007030 -0.060357 30 1 0 -0.742064 -0.797708 -0.024398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174072 0.000000 3 N 2.688482 1.210075 0.000000 4 O 2.955373 2.305614 1.224808 0.000000 5 C 3.150120 1.443436 2.485706 3.681855 0.000000 6 C 4.460485 2.468118 3.094320 4.296421 1.405771 7 C 5.548623 3.738160 4.469253 5.678266 2.420369 8 C 5.654515 4.243783 5.212772 6.433220 2.800379 9 C 4.700613 3.746069 4.880572 6.046399 2.419985 10 C 3.336734 2.474990 3.661264 4.770003 1.399933 11 H 2.776171 2.698787 3.882466 4.827094 2.153407 12 H 5.206139 4.614320 5.790485 6.910920 3.397735 13 H 6.686535 5.326903 6.284810 7.507071 3.883503 14 H 6.527618 4.604119 5.166263 6.331445 3.399119 15 H 4.813283 2.674901 2.860446 3.943932 2.152876 16 C 1.372011 2.875447 2.807168 2.473615 4.151652 17 C 2.525299 3.760462 3.543981 3.026488 4.988472 18 C 3.040664 3.984143 3.969197 3.749712 4.947422 19 C 4.422495 5.257562 5.130903 4.792314 6.169807 20 C 5.219040 6.160813 5.827025 5.213664 7.237758 21 C 4.943624 6.024800 5.550810 4.723314 7.272761 22 C 3.755175 4.948174 4.493345 3.654712 6.265312 23 H 4.020833 5.235602 4.683453 3.706746 6.624364 24 H 5.875079 6.957184 6.388880 5.446257 8.253071 25 H 6.284226 7.165149 6.812358 6.192106 8.196512 26 H 5.083583 5.743806 5.730259 5.553624 6.457988 27 H 2.759705 3.487004 3.757122 3.882658 4.200452 28 H 2.111612 3.426933 3.151028 2.561923 4.762590 29 H 1.082734 2.476842 3.089590 3.442620 3.248360 30 H 1.083061 2.481086 3.233729 3.675793 3.083400 6 7 8 9 10 6 C 0.000000 7 C 1.385678 0.000000 8 C 2.412548 1.393430 0.000000 9 C 2.782538 2.405454 1.389983 0.000000 10 C 2.416758 2.781181 2.411961 1.389466 0.000000 11 H 3.399749 3.862636 3.389128 2.143128 1.081480 12 H 3.865859 3.389616 2.148578 1.083327 2.141511 13 H 3.393030 2.152265 1.083125 2.149754 3.393650 14 H 2.137743 1.083491 2.151541 3.389047 3.864666 15 H 1.082353 2.148092 3.395723 3.864876 3.395554 16 C 5.305675 6.531457 6.825406 5.982909 4.605987 17 C 5.990369 7.218415 7.593828 6.840322 5.523786 18 C 5.830615 6.940432 7.286919 6.608266 5.427553 19 C 6.912065 7.981511 8.379103 7.783997 6.681118 20 C 7.985765 9.140261 9.606899 9.001848 7.824879 21 C 8.108796 9.359281 9.849261 9.182091 7.900342 22 C 7.204876 8.485012 8.935331 8.206337 6.869872 23 H 7.593798 8.909450 9.368720 8.612545 7.237750 24 H 9.070340 10.349167 10.875149 10.212832 8.911244 25 H 8.872103 9.992415 10.479684 9.920793 8.790035 26 H 7.088202 8.033307 8.397914 7.877329 6.910181 27 H 5.081388 6.082795 6.341805 5.665845 4.570640 28 H 5.891185 7.148543 7.473741 6.632009 5.244435 29 H 4.613364 5.605661 5.577670 4.525865 3.202492 30 H 4.374346 5.316325 5.290499 4.293738 3.040356 11 12 13 14 15 11 H 0.000000 12 H 2.459897 0.000000 13 H 4.282891 2.478833 0.000000 14 H 4.946125 4.287671 2.481021 0.000000 15 H 4.292342 4.948191 4.289860 2.467699 0.000000 16 C 4.136588 6.550986 7.883240 7.427602 5.412152 17 C 5.135593 7.428134 8.634377 8.041543 5.978911 18 C 5.142675 7.182155 8.269016 7.720878 5.860230 19 C 6.442849 8.350141 9.319243 8.676365 6.847703 20 C 7.540273 9.585885 10.579910 9.817029 7.819381 21 C 7.544711 9.780849 10.875543 10.076591 7.912906 22 C 6.467438 8.802529 9.987239 9.262558 7.070874 23 H 6.794162 9.204904 10.438199 9.696840 7.438473 24 H 8.541259 10.816686 11.911118 11.046177 8.818768 25 H 8.532591 10.498983 11.424661 10.619681 8.667454 26 H 6.746544 8.414330 9.267056 8.673093 7.053439 27 H 4.344896 6.221173 7.290881 6.887483 5.243784 28 H 4.749859 7.192611 8.537881 8.027780 5.933649 29 H 2.494770 4.931861 6.577994 6.621186 5.072043 30 H 2.462593 4.724400 6.272611 6.312229 4.851383 16 17 18 19 20 16 C 0.000000 17 C 1.462159 0.000000 18 C 2.518214 1.403113 0.000000 19 C 3.783628 2.426982 1.386994 0.000000 20 C 4.273657 2.812204 2.412544 1.393151 0.000000 21 C 3.754178 2.430903 2.779387 2.404797 1.391253 22 C 2.468876 1.402286 2.404070 2.772706 2.408190 23 H 2.659248 2.149010 3.387240 3.856964 3.389129 24 H 4.612042 3.408273 3.863021 3.389532 2.149956 25 H 5.357005 3.895601 3.394000 2.152769 1.083399 26 H 4.657006 3.404850 2.141473 1.083781 2.150025 27 H 2.756456 2.159189 1.083144 2.135060 3.387058 28 H 1.082913 2.160744 3.446919 4.587468 4.817831 29 H 2.116496 3.467281 4.107096 5.481306 6.220112 30 H 2.134684 2.794787 2.797366 4.128702 5.143172 21 22 23 24 25 21 C 0.000000 22 C 1.388006 0.000000 23 H 2.143947 1.084295 0.000000 24 H 1.083649 2.143675 2.464642 0.000000 25 H 2.151895 3.391450 4.285115 2.481546 0.000000 26 H 3.388249 3.856463 4.940701 4.287324 2.479522 27 H 3.862366 3.392395 4.291265 4.946000 4.278602 28 H 4.006542 2.620078 2.347157 4.671393 5.880491 29 H 5.827556 4.556228 4.619083 6.690791 7.292547 30 H 5.146955 4.153007 4.640407 6.159082 6.151948 26 27 28 29 30 26 H 0.000000 27 H 2.450133 0.000000 28 H 5.544943 3.816317 0.000000 29 H 6.149996 3.813435 2.407022 0.000000 30 H 4.595948 2.195641 3.064896 1.836057 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245236 0.432565 1.564376 2 6 0 1.133395 0.833645 -0.068139 3 7 0 0.463296 1.551383 -0.775317 4 8 0 -0.646617 2.060734 -0.869179 5 6 0 2.441899 0.224283 -0.066325 6 6 0 3.218443 0.221056 -1.238145 7 6 0 4.476612 -0.359556 -1.239892 8 6 0 4.983219 -0.951925 -0.084861 9 6 0 4.219034 -0.955868 1.076198 10 6 0 2.957921 -0.372756 1.089995 11 1 0 2.374467 -0.376140 2.000583 12 1 0 4.605147 -1.412823 1.979363 13 1 0 5.966186 -1.406765 -0.092387 14 1 0 5.065111 -0.352537 -2.149602 15 1 0 2.823155 0.678473 -2.135922 16 6 0 -1.468559 0.898969 1.154057 17 6 0 -2.512958 0.111409 0.500688 18 6 0 -2.299228 -1.187179 0.014155 19 6 0 -3.326945 -1.901646 -0.583412 20 6 0 -4.595472 -1.339779 -0.709964 21 6 0 -4.823634 -0.051606 -0.236531 22 6 0 -3.793552 0.664519 0.357319 23 1 0 -3.974943 1.671774 0.715410 24 1 0 -5.805008 0.397480 -0.334112 25 1 0 -5.396114 -1.900249 -1.177508 26 1 0 -3.138602 -2.901638 -0.956405 27 1 0 -1.318605 -1.640441 0.092472 28 1 0 -1.753372 1.904970 1.436094 29 1 0 0.327770 1.025423 2.266157 30 1 0 -0.034958 -0.629876 1.559390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504825 0.2063765 0.1992538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.1033586353 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.31D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.22D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000766 0.000015 0.000041 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) = -709.473802828 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028069 0.000007138 0.000010013 2 6 -0.000022870 -0.000053986 -0.000027532 3 7 0.000004284 0.000011175 0.000067493 4 8 0.000030366 0.000009818 -0.000037421 5 6 -0.000009856 0.000024790 -0.000003332 6 6 -0.000003694 -0.000001472 0.000000792 7 6 0.000002892 0.000002100 -0.000000738 8 6 0.000000422 0.000000520 -0.000002538 9 6 0.000001885 -0.000001183 0.000002789 10 6 0.000005085 0.000001597 0.000004065 11 1 -0.000001700 -0.000002806 0.000000999 12 1 0.000002562 0.000000332 0.000000727 13 1 0.000002310 0.000000892 -0.000001625 14 1 -0.000000002 0.000000464 -0.000002733 15 1 -0.000001606 0.000000029 -0.000001311 16 6 0.000008638 -0.000009666 -0.000047968 17 6 0.000009646 0.000002702 0.000034104 18 6 -0.000006538 -0.000002498 -0.000010259 19 6 -0.000000495 0.000000795 -0.000002093 20 6 -0.000001686 0.000000957 0.000006988 21 6 -0.000001349 0.000004250 0.000002083 22 6 0.000001449 -0.000001340 -0.000004551 23 1 -0.000001728 -0.000002203 -0.000001115 24 1 -0.000003052 -0.000000417 0.000001011 25 1 -0.000002966 0.000002215 -0.000001934 26 1 0.000000230 0.000002250 -0.000001100 27 1 0.000002655 0.000001489 0.000001119 28 1 0.000001073 -0.000000318 0.000015167 29 1 0.000010911 0.000001699 -0.000006935 30 1 0.000001202 0.000000678 0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067493 RMS 0.000013981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044610 RMS 0.000007526 Search for a saddle point. Step number 21 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03608 0.00092 0.00371 0.00656 0.00883 Eigenvalues --- 0.01757 0.01845 0.01999 0.02044 0.02063 Eigenvalues --- 0.02078 0.02098 0.02123 0.02131 0.02133 Eigenvalues --- 0.02138 0.02145 0.02151 0.02153 0.02162 Eigenvalues --- 0.02168 0.02173 0.02309 0.02578 0.03125 Eigenvalues --- 0.04079 0.06332 0.07123 0.10001 0.11962 Eigenvalues --- 0.15854 0.15931 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21833 0.21999 0.22000 0.22002 Eigenvalues --- 0.22023 0.22135 0.23453 0.23486 0.24316 Eigenvalues --- 0.24847 0.24967 0.25074 0.32101 0.35113 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35239 0.35250 0.35265 0.35286 0.35345 Eigenvalues --- 0.35454 0.35661 0.36635 0.39334 0.41183 Eigenvalues --- 0.41341 0.41751 0.41841 0.44987 0.45017 Eigenvalues --- 0.45424 0.46279 0.46337 0.46359 0.46975 Eigenvalues --- 0.49811 0.51011 0.93324 0.98455 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.84690 0.33062 0.20518 -0.17324 -0.11221 D43 A3 R2 D8 D44 1 0.09395 -0.09354 -0.09150 0.09000 0.08965 RFO step: Lambda0=4.035175555D-09 Lambda=-1.39105229D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146365 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10840 0.00000 0.00000 -0.00006 -0.00006 4.10834 R2 2.59273 0.00001 0.00000 -0.00001 -0.00001 2.59272 R3 2.04607 -0.00000 0.00000 -0.00000 -0.00000 2.04607 R4 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R5 2.28671 0.00004 0.00000 0.00001 0.00001 2.28673 R6 2.72770 0.00000 0.00000 0.00000 0.00000 2.72770 R7 2.31455 0.00004 0.00000 0.00005 0.00005 2.31460 R8 2.65652 -0.00000 0.00000 0.00002 0.00002 2.65654 R9 2.64549 -0.00001 0.00000 -0.00002 -0.00002 2.64547 R10 2.61855 -0.00001 0.00000 -0.00002 -0.00002 2.61853 R11 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R12 2.63320 -0.00000 0.00000 0.00001 0.00001 2.63321 R13 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R14 2.62669 -0.00001 0.00000 -0.00002 -0.00002 2.62667 R15 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R16 2.62571 -0.00000 0.00000 0.00001 0.00001 2.62572 R17 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R18 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04369 R19 2.76308 -0.00002 0.00000 -0.00007 -0.00007 2.76301 R20 2.04641 -0.00000 0.00000 -0.00001 -0.00001 2.04640 R21 2.65150 -0.00000 0.00000 0.00000 0.00000 2.65150 R22 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R23 2.62104 -0.00001 0.00000 -0.00001 -0.00001 2.62103 R24 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R25 2.63267 -0.00000 0.00000 -0.00001 -0.00001 2.63267 R26 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R27 2.62909 -0.00000 0.00000 0.00001 0.00001 2.62910 R28 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R29 2.62295 -0.00001 0.00000 -0.00002 -0.00002 2.62293 R30 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R31 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 A1 1.85263 -0.00002 0.00000 -0.00004 -0.00004 1.85259 A2 1.62091 0.00001 0.00000 0.00002 0.00002 1.62093 A3 1.62522 0.00000 0.00000 0.00002 0.00002 1.62524 A4 2.07096 -0.00000 0.00000 -0.00008 -0.00008 2.07088 A5 2.10041 0.00000 0.00000 0.00003 0.00003 2.10044 A6 2.02346 0.00000 0.00000 0.00006 0.00006 2.02352 A7 1.76920 0.00001 0.00000 0.00007 0.00007 1.76926 A8 2.08981 -0.00000 0.00000 -0.00003 -0.00003 2.08978 A9 2.42361 -0.00000 0.00000 0.00003 0.00003 2.42364 A10 2.48695 -0.00004 0.00000 -0.00003 -0.00003 2.48692 A11 2.09518 -0.00000 0.00000 -0.00008 -0.00008 2.09510 A12 2.11207 0.00000 0.00000 0.00009 0.00009 2.11216 A13 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 A14 2.09853 0.00000 0.00000 0.00002 0.00002 2.09855 A15 2.08141 -0.00000 0.00000 -0.00001 -0.00001 2.08140 A16 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A17 2.10272 -0.00000 0.00000 -0.00000 -0.00000 2.10272 A18 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A19 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A20 2.08715 -0.00000 0.00000 -0.00001 -0.00001 2.08714 A21 2.09753 0.00000 0.00000 0.00001 0.00001 2.09753 A22 2.09850 -0.00000 0.00000 0.00001 0.00001 2.09851 A23 2.10145 0.00000 0.00000 0.00002 0.00002 2.10147 A24 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A25 2.08545 -0.00000 0.00000 -0.00002 -0.00002 2.08542 A26 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A27 2.09201 0.00000 0.00000 0.00005 0.00005 2.09206 A28 2.09060 -0.00000 0.00000 -0.00004 -0.00004 2.09055 A29 2.19865 -0.00001 0.00000 0.00002 0.00002 2.19867 A30 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A31 2.01406 0.00001 0.00000 0.00005 0.00005 2.01411 A32 2.14676 -0.00001 0.00000 -0.00001 -0.00001 2.14675 A33 2.07777 0.00000 0.00000 -0.00001 -0.00001 2.07776 A34 2.05862 0.00000 0.00000 0.00002 0.00002 2.05864 A35 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10978 A36 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A37 2.07879 0.00000 0.00000 0.00001 0.00001 2.07880 A38 2.10142 -0.00000 0.00000 -0.00001 -0.00001 2.10141 A39 2.08840 0.00000 0.00000 0.00000 0.00000 2.08841 A40 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337 A41 2.08500 0.00000 0.00000 0.00002 0.00002 2.08501 A42 2.09840 -0.00000 0.00000 -0.00001 -0.00001 2.09839 A43 2.09978 -0.00000 0.00000 -0.00001 -0.00001 2.09977 A44 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A45 2.09623 0.00000 0.00000 0.00000 0.00000 2.09624 A46 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A47 2.11527 -0.00000 0.00000 -0.00002 -0.00002 2.11525 A48 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A49 2.09027 0.00000 0.00000 0.00001 0.00001 2.09029 D1 0.18875 0.00001 0.00000 0.00049 0.00049 0.18924 D2 -2.92303 -0.00000 0.00000 -0.00127 -0.00127 -2.92430 D3 -1.92238 0.00001 0.00000 0.00058 0.00058 -1.92180 D4 1.24903 0.00000 0.00000 -0.00118 -0.00118 1.24784 D5 2.33297 0.00001 0.00000 0.00052 0.00052 2.33348 D6 -0.77881 -0.00000 0.00000 -0.00124 -0.00124 -0.78006 D7 1.63954 -0.00001 0.00000 -0.00039 -0.00039 1.63916 D8 -1.64123 0.00000 0.00000 0.00029 0.00029 -1.64093 D9 -2.85341 -0.00001 0.00000 -0.00043 -0.00043 -2.85384 D10 0.14900 0.00001 0.00000 0.00025 0.00025 0.14926 D11 -0.16860 -0.00000 0.00000 -0.00039 -0.00039 -0.16899 D12 2.83382 0.00001 0.00000 0.00029 0.00029 2.83411 D13 -0.02600 0.00000 0.00000 -0.00037 -0.00037 -0.02637 D14 3.07624 0.00001 0.00000 0.00196 0.00196 3.07819 D15 2.88722 0.00001 0.00000 0.00242 0.00242 2.88965 D16 -0.25174 0.00001 0.00000 0.00242 0.00242 -0.24932 D17 -0.20993 -0.00001 0.00000 -0.00020 -0.00020 -0.21014 D18 2.93429 -0.00001 0.00000 -0.00021 -0.00021 2.93408 D19 3.13850 0.00000 0.00000 -0.00005 -0.00005 3.13844 D20 -0.00077 0.00000 0.00000 -0.00006 -0.00006 -0.00083 D21 -0.00567 -0.00000 0.00000 -0.00005 -0.00005 -0.00572 D22 3.13825 -0.00000 0.00000 -0.00006 -0.00006 3.13819 D23 3.14114 -0.00000 0.00000 0.00007 0.00007 3.14121 D24 -0.00582 0.00000 0.00000 0.00011 0.00011 -0.00571 D25 0.00215 0.00000 0.00000 0.00006 0.00006 0.00222 D26 3.13838 0.00000 0.00000 0.00010 0.00010 3.13848 D27 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D28 -3.13891 0.00000 0.00000 -0.00001 -0.00001 -3.13891 D29 -3.13811 0.00000 0.00000 0.00001 0.00001 -3.13810 D30 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00034 D31 -0.00239 -0.00000 0.00000 0.00002 0.00002 -0.00237 D32 3.13866 -0.00000 0.00000 0.00002 0.00002 3.13868 D33 -3.14082 0.00000 0.00000 0.00003 0.00003 -3.14079 D34 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D35 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D36 -3.14012 -0.00000 0.00000 -0.00003 -0.00003 -3.14014 D37 3.14097 -0.00000 0.00000 0.00000 0.00000 3.14098 D38 0.00201 -0.00000 0.00000 -0.00002 -0.00002 0.00199 D39 0.00124 0.00000 0.00000 -0.00004 -0.00004 0.00120 D40 -3.13499 -0.00000 0.00000 -0.00008 -0.00008 -3.13507 D41 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14020 D42 0.00399 -0.00000 0.00000 -0.00005 -0.00005 0.00393 D43 -0.18877 0.00001 0.00000 0.00087 0.00087 -0.18790 D44 2.94383 0.00001 0.00000 0.00067 0.00067 2.94450 D45 3.08859 0.00000 0.00000 0.00021 0.00021 3.08880 D46 -0.06199 -0.00001 0.00000 0.00001 0.00001 -0.06198 D47 3.12696 -0.00000 0.00000 -0.00015 -0.00015 3.12681 D48 -0.02680 -0.00000 0.00000 -0.00015 -0.00015 -0.02696 D49 -0.00573 0.00000 0.00000 0.00005 0.00005 -0.00568 D50 3.12369 0.00000 0.00000 0.00004 0.00004 3.12373 D51 -3.12348 0.00000 0.00000 0.00011 0.00011 -3.12337 D52 0.02231 0.00000 0.00000 0.00010 0.00010 0.02241 D53 0.00957 -0.00000 0.00000 -0.00008 -0.00008 0.00949 D54 -3.12782 -0.00000 0.00000 -0.00009 -0.00009 -3.12791 D55 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D56 3.13670 0.00000 0.00000 0.00004 0.00004 3.13673 D57 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13076 D58 0.00717 0.00000 0.00000 0.00004 0.00004 0.00721 D59 0.00458 -0.00000 0.00000 -0.00001 -0.00001 0.00456 D60 3.14124 0.00000 0.00000 0.00005 0.00005 3.14129 D61 -3.13335 -0.00000 0.00000 -0.00005 -0.00005 -3.13340 D62 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D63 -0.00078 0.00000 0.00000 -0.00002 -0.00002 -0.00080 D64 3.13617 0.00000 0.00000 0.00004 0.00004 3.13621 D65 -3.13744 -0.00000 0.00000 -0.00009 -0.00009 -3.13752 D66 -0.00049 -0.00000 0.00000 -0.00002 -0.00002 -0.00051 D67 -0.00643 0.00000 0.00000 0.00007 0.00007 -0.00636 D68 3.13093 0.00000 0.00000 0.00008 0.00008 3.13101 D69 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D70 -0.00603 0.00000 0.00000 0.00001 0.00001 -0.00602 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007257 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-6.753490D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011779 0.000685 0.010701 2 6 0 0.011466 0.043951 2.184186 3 7 0 1.199993 0.074477 2.409515 4 8 0 2.293847 0.067979 1.858463 5 6 0 -1.232615 -0.004162 2.914571 6 6 0 -1.229291 -0.281103 4.292798 7 6 0 -2.420885 -0.324601 4.998693 8 6 0 -3.634448 -0.101779 4.351181 9 6 0 -3.645309 0.168543 2.987791 10 6 0 -2.455871 0.218616 2.271302 11 1 0 -2.475623 0.435767 1.212037 12 1 0 -4.583841 0.344414 2.476102 13 1 0 -4.563234 -0.139595 4.907134 14 1 0 -2.403083 -0.536740 6.061063 15 1 0 -0.286639 -0.457296 4.794645 16 6 0 1.283561 -0.226587 -0.380254 17 6 0 1.874911 -1.530405 -0.677185 18 6 0 1.234583 -2.744280 -0.385265 19 6 0 1.828842 -3.956815 -0.702048 20 6 0 3.077080 -3.990108 -1.319827 21 6 0 3.727716 -2.795750 -1.612716 22 6 0 3.134443 -1.582775 -1.291391 23 1 0 3.650816 -0.655497 -1.513219 24 1 0 4.701187 -2.809592 -2.088588 25 1 0 3.538815 -4.938823 -1.565774 26 1 0 1.318504 -4.882675 -0.463471 27 1 0 0.268226 -2.743026 0.103974 28 1 0 1.906057 0.629086 -0.610507 29 1 0 -0.406352 1.006524 -0.059374 30 1 0 -0.742170 -0.798256 -0.024534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174041 0.000000 3 N 2.688521 1.210083 0.000000 4 O 2.955447 2.305631 1.224834 0.000000 5 C 3.150067 1.443438 2.485729 3.681916 0.000000 6 C 4.460728 2.468073 3.094288 4.296551 1.405780 7 C 5.548844 3.738129 4.469213 5.678368 2.420378 8 C 5.654556 4.243795 5.212769 6.433285 2.800390 9 C 4.700402 3.746106 4.880595 6.046410 2.419976 10 C 3.336375 2.475046 3.661314 4.770005 1.399922 11 H 2.775433 2.698927 3.882607 4.827109 2.153423 12 H 5.205775 4.614362 5.790512 6.910896 3.397716 13 H 6.686589 5.326914 6.284800 7.507133 3.883513 14 H 6.527943 4.604066 5.166193 6.331562 3.399124 15 H 4.813670 2.674810 2.860368 3.944108 2.152877 16 C 1.372007 2.875373 2.807211 2.473722 4.151685 17 C 2.525277 3.760116 3.543850 3.026524 4.988672 18 C 3.040565 3.984009 3.969557 3.750354 4.948154 19 C 4.422409 5.257312 5.131139 4.792850 6.170568 20 C 5.218983 6.160335 5.826860 5.213737 7.238188 21 C 4.943617 6.024191 5.550309 4.722923 7.272838 22 C 3.755197 4.947612 4.492804 3.654199 6.265248 23 H 4.020885 5.234969 4.682653 3.705809 6.624007 24 H 5.875093 6.956493 6.388204 5.445633 8.253002 25 H 6.284165 7.164665 6.812209 6.192206 8.197007 26 H 5.083472 5.743699 5.730746 5.554426 6.459045 27 H 2.759538 3.487183 3.757929 3.883699 4.201589 28 H 2.111606 3.426684 3.150658 2.561451 4.762188 29 H 1.082733 2.476829 3.089412 3.442389 3.247853 30 H 1.083060 2.481074 3.233922 3.676064 3.083741 6 7 8 9 10 6 C 0.000000 7 C 1.385668 0.000000 8 C 2.412539 1.393433 0.000000 9 C 2.782512 2.405438 1.389973 0.000000 10 C 2.416747 2.781182 2.411969 1.389470 0.000000 11 H 3.399755 3.862631 3.389109 2.143100 1.081474 12 H 3.865832 3.389605 2.148571 1.083327 2.141500 13 H 3.393023 2.152270 1.083123 2.149747 3.393657 14 H 2.137732 1.083490 2.151545 3.389034 3.864666 15 H 1.082352 2.148081 3.395715 3.864850 3.395539 16 C 5.306111 6.531891 6.825604 5.982776 4.605682 17 C 5.991457 7.219655 7.594635 6.840417 5.523434 18 C 5.832854 6.942931 7.288635 6.608736 5.427297 19 C 6.914588 7.984460 8.381167 7.784589 6.680853 20 C 7.987685 9.142607 9.608541 9.002249 7.824520 21 C 8.109899 9.360694 9.850229 9.182222 7.899920 22 C 7.205533 8.485861 8.935875 8.206312 6.869455 23 H 7.593778 8.909548 9.368718 8.612293 7.237286 24 H 9.071159 10.350297 10.875923 10.212880 8.910789 25 H 8.874236 9.995064 10.481558 9.921280 8.789687 26 H 7.091391 8.037059 8.400570 7.878164 6.909997 27 H 5.084277 6.085916 6.343960 5.666515 4.570486 28 H 5.890777 7.148081 7.473266 6.631554 5.244017 29 H 4.612658 5.604844 5.576911 4.525292 3.202090 30 H 4.375396 5.317447 5.291241 4.293835 3.040010 11 12 13 14 15 11 H 0.000000 12 H 2.459835 0.000000 13 H 4.282862 2.478832 0.000000 14 H 4.946118 4.287667 2.481034 0.000000 15 H 4.292353 4.948164 4.289854 2.467683 0.000000 16 C 4.135887 6.550665 7.883467 7.428196 5.412794 17 C 5.134407 7.427896 8.635316 8.043170 5.980367 18 C 5.140982 7.182026 8.270946 7.724052 5.863095 19 C 6.441034 8.350072 9.321627 8.680194 6.850951 20 C 7.538649 9.585764 10.581867 9.820157 7.821901 21 C 7.543430 9.780646 10.876739 10.078526 7.914397 22 C 6.466414 8.802271 9.987929 9.263745 7.071799 23 H 6.793463 9.204568 10.438281 9.697090 7.438548 24 H 8.540087 10.816464 11.912116 11.047774 8.819898 25 H 8.530880 10.498899 11.426913 10.623235 8.670243 26 H 6.744520 8.414346 9.270116 8.677955 7.057496 27 H 4.342952 6.221079 7.293230 6.891335 5.247364 28 H 4.749542 7.192146 8.537385 8.027308 5.933279 29 H 2.494821 4.931373 6.577192 6.620298 5.071351 30 H 2.461053 4.724120 6.273413 6.313597 4.852654 16 17 18 19 20 16 C 0.000000 17 C 1.462124 0.000000 18 C 2.518175 1.403114 0.000000 19 C 3.783581 2.426974 1.386989 0.000000 20 C 4.273594 2.812177 2.412528 1.393147 0.000000 21 C 3.754125 2.430885 2.779388 2.404810 1.391259 22 C 2.468843 1.402289 2.404086 2.772722 2.408184 23 H 2.659224 2.149013 3.387253 3.856980 3.389131 24 H 4.611994 3.408257 3.863020 3.389540 2.149961 25 H 5.356940 3.895572 3.393981 2.152759 1.083397 26 H 4.656963 3.404845 2.141469 1.083780 2.150026 27 H 2.756419 2.159188 1.083144 2.135059 3.387047 28 H 1.082909 2.160745 3.446913 4.587464 4.817819 29 H 2.116443 3.467256 4.106994 5.481228 6.220079 30 H 2.134697 2.794836 2.797264 4.128635 5.143187 21 22 23 24 25 21 C 0.000000 22 C 1.387995 0.000000 23 H 2.143944 1.084294 0.000000 24 H 1.083648 2.143662 2.464641 0.000000 25 H 2.151895 3.391440 4.285113 2.481546 0.000000 26 H 3.388262 3.856478 4.940717 4.287332 2.479517 27 H 3.862366 3.392407 4.291271 4.945998 4.278591 28 H 4.006540 2.620089 2.347175 4.671401 5.880480 29 H 5.827579 4.556267 4.619155 6.690845 7.292513 30 H 5.147056 4.153135 4.640571 6.159215 6.151955 26 27 28 29 30 26 H 0.000000 27 H 2.450138 0.000000 28 H 5.544938 3.816295 0.000000 29 H 6.149885 3.813248 2.406957 0.000000 30 H 4.595815 2.195346 3.064927 1.836089 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245169 0.427557 1.565238 2 6 0 1.133073 0.832357 -0.066644 3 7 0 0.463263 1.552628 -0.771530 4 8 0 -0.646423 2.062853 -0.863644 5 6 0 2.441938 0.223762 -0.065973 6 6 0 3.219544 0.225686 -1.237102 7 6 0 4.478088 -0.354084 -1.240033 8 6 0 4.984057 -0.950704 -0.086909 9 6 0 4.218822 -0.959771 1.073419 10 6 0 2.957299 -0.377567 1.088404 11 1 0 2.373040 -0.385060 1.998444 12 1 0 4.604404 -1.420075 1.975108 13 1 0 5.967334 -1.404855 -0.095351 14 1 0 5.067385 -0.343071 -2.149185 15 1 0 2.824750 0.686395 -2.133412 16 6 0 -1.468429 0.895463 1.156457 17 6 0 -2.513112 0.110117 0.500960 18 6 0 -2.300065 -1.187490 0.011513 19 6 0 -3.328096 -1.899973 -0.587867 20 6 0 -4.596253 -1.337046 -0.713363 21 6 0 -4.823739 -0.049819 -0.237025 22 6 0 -3.793359 0.664316 0.358674 23 1 0 -3.974222 1.670831 0.719104 24 1 0 -5.804836 0.400060 -0.333726 25 1 0 -5.397159 -1.895984 -1.182284 26 1 0 -3.140297 -2.899239 -0.963072 27 1 0 -1.319725 -1.641509 0.088979 28 1 0 -1.752677 1.900936 1.440920 29 1 0 0.328201 1.018476 2.268356 30 1 0 -0.035256 -0.634938 1.557481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1509965 0.2063415 0.1992173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.0934433680 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.31D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.20D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001439 0.000019 0.000027 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473802871 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022852 0.000010300 0.000008214 2 6 -0.000019959 -0.000003003 -0.000035480 3 7 0.000008915 -0.000001358 0.000052008 4 8 0.000008871 0.000002192 -0.000021518 5 6 0.000002241 -0.000000406 0.000008357 6 6 -0.000000437 0.000000342 -0.000000142 7 6 -0.000000579 0.000000402 -0.000000299 8 6 0.000001280 0.000001178 0.000000231 9 6 0.000000300 -0.000000938 -0.000000454 10 6 0.000000464 -0.000000562 0.000001267 11 1 0.000000876 -0.000000059 0.000000804 12 1 0.000001711 0.000000410 0.000001095 13 1 0.000001559 0.000000555 -0.000001103 14 1 -0.000000254 0.000000873 -0.000001712 15 1 -0.000001755 0.000000757 -0.000000924 16 6 0.000018730 -0.000001493 -0.000005666 17 6 0.000005068 -0.000005095 0.000006151 18 6 -0.000003166 0.000001061 -0.000004016 19 6 0.000000692 -0.000000449 -0.000002303 20 6 0.000000919 0.000000190 0.000003306 21 6 -0.000000964 -0.000002227 -0.000000592 22 6 -0.000001347 -0.000001350 -0.000001236 23 1 -0.000001445 -0.000002353 0.000000401 24 1 -0.000001673 -0.000001554 0.000001144 25 1 -0.000001240 0.000001268 -0.000000638 26 1 0.000000992 0.000001410 -0.000000379 27 1 0.000002434 0.000000220 -0.000001002 28 1 -0.000003130 -0.000001871 -0.000001204 29 1 0.000001587 0.000000118 -0.000006115 30 1 0.000002163 0.000001441 0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052008 RMS 0.000008445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035063 RMS 0.000004632 Search for a saddle point. Step number 22 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03619 0.00091 0.00325 0.00527 0.00811 Eigenvalues --- 0.01732 0.01845 0.01999 0.02045 0.02063 Eigenvalues --- 0.02078 0.02097 0.02123 0.02131 0.02132 Eigenvalues --- 0.02138 0.02145 0.02151 0.02154 0.02162 Eigenvalues --- 0.02169 0.02173 0.02327 0.02542 0.03088 Eigenvalues --- 0.04057 0.06324 0.07125 0.10000 0.11957 Eigenvalues --- 0.15852 0.15930 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21792 0.21999 0.22000 0.22002 Eigenvalues --- 0.22023 0.22112 0.23452 0.23485 0.24313 Eigenvalues --- 0.24843 0.24964 0.25071 0.32121 0.35113 Eigenvalues --- 0.35167 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35239 0.35250 0.35266 0.35286 0.35345 Eigenvalues --- 0.35453 0.35647 0.36619 0.39334 0.41182 Eigenvalues --- 0.41340 0.41751 0.41841 0.44986 0.45017 Eigenvalues --- 0.45424 0.46276 0.46337 0.46359 0.46975 Eigenvalues --- 0.49785 0.50959 0.93304 0.98469 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.85418 0.33245 0.20688 -0.16068 -0.11554 A3 D8 R2 D11 A9 1 -0.09355 0.09161 -0.09101 0.09098 0.07899 RFO step: Lambda0=6.396776490D-09 Lambda=-2.43943867D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085392 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10834 0.00000 0.00000 0.00041 0.00041 4.10875 R2 2.59272 0.00002 0.00000 0.00000 0.00000 2.59272 R3 2.04607 -0.00000 0.00000 0.00000 0.00000 2.04607 R4 2.04669 -0.00000 0.00000 -0.00001 -0.00001 2.04668 R5 2.28673 0.00002 0.00000 0.00001 0.00001 2.28674 R6 2.72770 0.00000 0.00000 -0.00000 -0.00000 2.72770 R7 2.31460 0.00002 0.00000 0.00001 0.00001 2.31461 R8 2.65654 -0.00000 0.00000 0.00000 0.00000 2.65654 R9 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R10 2.61853 -0.00000 0.00000 -0.00001 -0.00001 2.61853 R11 2.04535 -0.00000 0.00000 -0.00001 -0.00001 2.04534 R12 2.63321 -0.00000 0.00000 -0.00000 -0.00000 2.63320 R13 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R14 2.62667 -0.00000 0.00000 -0.00001 -0.00001 2.62666 R15 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R16 2.62572 -0.00000 0.00000 -0.00000 -0.00000 2.62571 R17 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R18 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R19 2.76301 0.00001 0.00000 0.00002 0.00002 2.76303 R20 2.04640 -0.00000 0.00000 -0.00001 -0.00001 2.04639 R21 2.65150 -0.00000 0.00000 -0.00000 -0.00000 2.65150 R22 2.64994 -0.00000 0.00000 0.00000 0.00000 2.64994 R23 2.62103 -0.00000 0.00000 0.00000 0.00000 2.62103 R24 2.04685 -0.00000 0.00000 -0.00001 -0.00001 2.04684 R25 2.63267 -0.00000 0.00000 -0.00001 -0.00001 2.63266 R26 2.04805 -0.00000 0.00000 -0.00001 -0.00001 2.04804 R27 2.62910 -0.00000 0.00000 -0.00001 -0.00001 2.62909 R28 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R29 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R30 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R31 2.04902 -0.00000 0.00000 -0.00001 -0.00001 2.04901 A1 1.85259 -0.00000 0.00000 -0.00004 -0.00004 1.85255 A2 1.62093 0.00001 0.00000 0.00006 0.00006 1.62099 A3 1.62524 -0.00000 0.00000 -0.00010 -0.00010 1.62514 A4 2.07088 0.00000 0.00000 0.00002 0.00002 2.07090 A5 2.10044 -0.00000 0.00000 0.00001 0.00001 2.10045 A6 2.02352 0.00000 0.00000 0.00001 0.00001 2.02353 A7 1.76926 0.00001 0.00000 -0.00001 -0.00001 1.76925 A8 2.08978 0.00000 0.00000 0.00008 0.00008 2.08986 A9 2.42364 -0.00002 0.00000 -0.00006 -0.00006 2.42357 A10 2.48692 -0.00004 0.00000 0.00003 0.00003 2.48695 A11 2.09510 0.00000 0.00000 0.00000 0.00000 2.09511 A12 2.11216 -0.00000 0.00000 0.00000 0.00000 2.11216 A13 2.07592 -0.00000 0.00000 -0.00000 -0.00000 2.07591 A14 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A15 2.08140 -0.00000 0.00000 -0.00000 -0.00000 2.08140 A16 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A17 2.10272 -0.00000 0.00000 0.00000 0.00000 2.10272 A18 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A19 2.09584 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A20 2.08714 0.00000 0.00000 -0.00000 -0.00000 2.08714 A21 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A22 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A23 2.10147 -0.00000 0.00000 0.00000 0.00000 2.10147 A24 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A25 2.08542 0.00000 0.00000 0.00000 0.00000 2.08542 A26 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A27 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09206 A28 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A29 2.19867 -0.00000 0.00000 0.00003 0.00003 2.19870 A30 2.06282 -0.00000 0.00000 -0.00002 -0.00002 2.06281 A31 2.01411 0.00000 0.00000 0.00000 0.00000 2.01412 A32 2.14675 -0.00000 0.00000 0.00001 0.00001 2.14676 A33 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A34 2.05864 -0.00000 0.00000 -0.00001 -0.00001 2.05863 A35 2.10978 0.00000 0.00000 0.00000 0.00000 2.10979 A36 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09455 A37 2.07880 0.00000 0.00000 -0.00001 -0.00001 2.07879 A38 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A39 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A40 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A41 2.08501 -0.00000 0.00000 -0.00000 -0.00000 2.08501 A42 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A43 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A44 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A45 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A46 2.09070 0.00000 0.00000 0.00001 0.00001 2.09071 A47 2.11525 0.00000 0.00000 0.00001 0.00001 2.11526 A48 2.07764 -0.00000 0.00000 -0.00001 -0.00001 2.07763 A49 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 D1 0.18924 0.00000 0.00000 0.00036 0.00036 0.18960 D2 -2.92430 0.00000 0.00000 0.00026 0.00026 -2.92405 D3 -1.92180 0.00000 0.00000 0.00033 0.00033 -1.92147 D4 1.24784 0.00000 0.00000 0.00022 0.00022 1.24807 D5 2.33348 0.00000 0.00000 0.00032 0.00032 2.33380 D6 -0.78006 0.00000 0.00000 0.00022 0.00022 -0.77984 D7 1.63916 -0.00000 0.00000 -0.00025 -0.00025 1.63891 D8 -1.64093 -0.00000 0.00000 -0.00012 -0.00012 -1.64106 D9 -2.85384 0.00000 0.00000 -0.00020 -0.00020 -2.85404 D10 0.14926 0.00000 0.00000 -0.00008 -0.00008 0.14918 D11 -0.16899 0.00000 0.00000 -0.00010 -0.00010 -0.16909 D12 2.83411 0.00000 0.00000 0.00002 0.00002 2.83413 D13 -0.02637 0.00000 0.00000 -0.00002 -0.00002 -0.02639 D14 3.07819 0.00000 0.00000 0.00012 0.00012 3.07832 D15 2.88965 0.00000 0.00000 0.00089 0.00089 2.89053 D16 -0.24932 0.00000 0.00000 0.00089 0.00089 -0.24844 D17 -0.21014 0.00000 0.00000 0.00073 0.00073 -0.20941 D18 2.93408 0.00000 0.00000 0.00073 0.00073 2.93481 D19 3.13844 0.00000 0.00000 0.00002 0.00002 3.13847 D20 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D21 -0.00572 -0.00000 0.00000 0.00003 0.00003 -0.00569 D22 3.13819 0.00000 0.00000 0.00002 0.00002 3.13821 D23 3.14121 -0.00000 0.00000 -0.00003 -0.00003 3.14119 D24 -0.00571 -0.00000 0.00000 -0.00003 -0.00003 -0.00573 D25 0.00222 -0.00000 0.00000 -0.00003 -0.00003 0.00219 D26 3.13848 0.00000 0.00000 -0.00003 -0.00003 3.13845 D27 0.00584 0.00000 0.00000 -0.00001 -0.00001 0.00583 D28 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D29 -3.13810 0.00000 0.00000 -0.00001 -0.00001 -3.13811 D30 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D31 -0.00237 0.00000 0.00000 0.00000 0.00000 -0.00237 D32 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D33 -3.14079 0.00000 0.00000 -0.00001 -0.00001 -3.14080 D34 0.00027 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D35 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D36 -3.14014 -0.00000 0.00000 0.00001 0.00001 -3.14014 D37 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D38 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D39 0.00120 0.00000 0.00000 0.00002 0.00002 0.00121 D40 -3.13507 0.00000 0.00000 0.00002 0.00002 -3.13505 D41 3.14020 0.00000 0.00000 0.00001 0.00001 3.14021 D42 0.00393 -0.00000 0.00000 0.00001 0.00001 0.00394 D43 -0.18790 0.00000 0.00000 0.00073 0.00073 -0.18717 D44 2.94450 0.00000 0.00000 0.00064 0.00064 2.94514 D45 3.08880 0.00000 0.00000 0.00061 0.00061 3.08941 D46 -0.06198 0.00000 0.00000 0.00052 0.00052 -0.06146 D47 3.12681 -0.00000 0.00000 -0.00003 -0.00003 3.12678 D48 -0.02696 -0.00000 0.00000 -0.00002 -0.00002 -0.02698 D49 -0.00568 0.00000 0.00000 0.00006 0.00006 -0.00562 D50 3.12373 0.00000 0.00000 0.00007 0.00007 3.12380 D51 -3.12337 0.00000 0.00000 0.00001 0.00001 -3.12336 D52 0.02241 0.00000 0.00000 0.00005 0.00005 0.02246 D53 0.00949 -0.00000 0.00000 -0.00007 -0.00007 0.00942 D54 -3.12791 -0.00000 0.00000 -0.00004 -0.00004 -3.12795 D55 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D56 3.13673 -0.00000 0.00000 0.00001 0.00001 3.13674 D57 -3.13076 0.00000 0.00000 -0.00001 -0.00001 -3.13078 D58 0.00721 -0.00000 0.00000 -0.00001 -0.00001 0.00721 D59 0.00456 -0.00000 0.00000 -0.00004 -0.00004 0.00452 D60 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D61 -3.13340 -0.00000 0.00000 -0.00005 -0.00005 -3.13345 D62 0.00332 0.00000 0.00000 0.00000 0.00000 0.00333 D63 -0.00080 0.00000 0.00000 0.00003 0.00003 -0.00077 D64 3.13621 0.00000 0.00000 0.00002 0.00002 3.13623 D65 -3.13752 -0.00000 0.00000 -0.00003 -0.00003 -3.13755 D66 -0.00051 -0.00000 0.00000 -0.00003 -0.00003 -0.00054 D67 -0.00636 0.00000 0.00000 0.00003 0.00003 -0.00633 D68 3.13101 0.00000 0.00000 -0.00000 -0.00000 3.13101 D69 3.13980 0.00000 0.00000 0.00004 0.00004 3.13983 D70 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00601 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003548 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-8.998804D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011643 0.001158 0.010467 2 6 0 0.011544 0.044026 2.184175 3 7 0 1.200072 0.074642 2.409525 4 8 0 2.293955 0.068356 1.858519 5 6 0 -1.232497 -0.004226 2.914616 6 6 0 -1.229021 -0.280361 4.293006 7 6 0 -2.420580 -0.324017 4.998943 8 6 0 -3.634258 -0.102139 4.351328 9 6 0 -3.645270 0.167396 2.987785 10 6 0 -2.455868 0.217621 2.271248 11 1 0 -2.475737 0.434170 1.211865 12 1 0 -4.583891 0.342536 2.476015 13 1 0 -4.563015 -0.140074 4.907317 14 1 0 -2.402659 -0.535530 6.061434 15 1 0 -0.286279 -0.455814 4.794937 16 6 0 1.283671 -0.226367 -0.380431 17 6 0 1.874841 -1.530299 -0.677273 18 6 0 1.233965 -2.744061 -0.386096 19 6 0 1.828075 -3.956691 -0.702803 20 6 0 3.076706 -3.990196 -1.319767 21 6 0 3.727865 -2.795956 -1.611960 22 6 0 3.134732 -1.582891 -1.290726 23 1 0 3.651507 -0.655709 -1.512003 24 1 0 4.701634 -2.809969 -2.087211 25 1 0 3.538317 -4.938981 -1.565669 26 1 0 1.317304 -4.882459 -0.464812 27 1 0 0.267285 -2.742654 0.102492 28 1 0 1.906345 0.629194 -0.610596 29 1 0 -0.405995 1.007092 -0.059497 30 1 0 -0.742199 -0.797623 -0.024829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174255 0.000000 3 N 2.688705 1.210090 0.000000 4 O 2.955604 2.305655 1.224837 0.000000 5 C 3.150333 1.443437 2.485705 3.681912 0.000000 6 C 4.461099 2.468075 3.094191 4.296474 1.405781 7 C 5.549200 3.738128 4.469132 5.678298 2.420378 8 C 5.654829 4.243794 5.212735 6.433263 2.800390 9 C 4.700565 3.746104 4.880607 6.046440 2.419975 10 C 3.336500 2.475044 3.661347 4.770057 1.399920 11 H 2.775359 2.698920 3.882683 4.827209 2.153416 12 H 5.205855 4.614358 5.790545 6.910950 3.397713 13 H 6.686859 5.326911 6.284762 7.507106 3.883511 14 H 6.528338 4.604063 5.166084 6.331458 3.399122 15 H 4.814084 2.674811 2.860212 3.943972 2.152874 16 C 1.372008 2.875522 2.807392 2.473951 4.151841 17 C 2.525305 3.760088 3.543934 3.026813 4.988599 18 C 3.040563 3.984223 3.970104 3.751208 4.948215 19 C 4.422429 5.257391 5.131531 4.793581 6.170478 20 C 5.219034 6.160177 5.826858 5.214024 7.237899 21 C 4.943686 6.023884 5.549992 4.722775 7.272471 22 C 3.755261 4.947333 4.492458 3.653939 6.264964 23 H 4.020951 5.234567 4.682022 3.705083 6.623661 24 H 5.875174 6.956075 6.387688 5.445224 8.252538 25 H 6.284217 7.164483 6.812192 6.192489 8.196671 26 H 5.083473 5.743901 5.731353 5.555383 6.459038 27 H 2.759488 3.487750 3.758943 3.884945 4.201949 28 H 2.111593 3.426870 3.150791 2.561506 4.762423 29 H 1.082734 2.477075 3.089496 3.442345 3.248264 30 H 1.083055 2.481169 3.234090 3.676295 3.083862 6 7 8 9 10 6 C 0.000000 7 C 1.385665 0.000000 8 C 2.412537 1.393431 0.000000 9 C 2.782507 2.405433 1.389971 0.000000 10 C 2.416743 2.781175 2.411966 1.389469 0.000000 11 H 3.399748 3.862623 3.389104 2.143098 1.081472 12 H 3.865826 3.389597 2.148566 1.083325 2.141498 13 H 3.393018 2.152267 1.083121 2.149743 3.393651 14 H 2.137727 1.083488 2.151541 3.389027 3.864657 15 H 1.082350 2.148076 3.395709 3.864842 3.395532 16 C 5.306369 6.532127 6.825761 5.982841 4.605723 17 C 5.991659 7.219778 7.594514 6.840062 5.523047 18 C 5.833533 6.943411 7.288521 6.608070 5.426593 19 C 6.915153 7.984817 8.380865 7.783703 6.679973 20 C 7.987827 9.142600 9.608088 9.001418 7.823714 21 C 8.109720 9.360444 9.849787 9.181624 7.899336 22 C 7.205344 8.485647 8.935582 8.205948 6.869085 23 H 7.593324 8.909135 9.368429 8.612116 7.237108 24 H 9.070764 10.349855 10.875396 10.212301 8.910237 25 H 8.874363 9.995023 10.481017 9.920330 8.788785 26 H 7.092242 8.037649 8.400276 7.877093 6.908956 27 H 5.085491 6.086844 6.344050 5.665809 4.569716 28 H 5.890936 7.148275 7.473542 6.631895 5.244362 29 H 4.612937 5.605196 5.577406 4.525917 3.202752 30 H 4.375871 5.317852 5.291356 4.293591 3.039631 11 12 13 14 15 11 H 0.000000 12 H 2.459835 0.000000 13 H 4.282856 2.478825 0.000000 14 H 4.946108 4.287657 2.481030 0.000000 15 H 4.292343 4.948154 4.289847 2.467678 0.000000 16 C 4.135803 6.550666 7.883620 7.428475 5.413116 17 C 5.133762 7.427379 8.635182 8.043429 5.980806 18 C 5.139701 7.180962 8.270788 7.724849 5.864326 19 C 6.439597 8.348745 9.321268 8.680919 6.852136 20 C 7.537493 9.584637 10.581368 9.820402 7.822476 21 C 7.542704 9.779926 10.876275 10.078384 7.914414 22 C 6.465977 8.801861 9.987631 9.263581 7.071698 23 H 6.793409 9.204486 10.438003 9.696614 7.437984 24 H 8.539497 10.815836 11.911569 11.047374 8.819597 25 H 8.529613 10.497614 11.426313 10.623478 8.670849 26 H 6.742771 8.412677 9.269743 8.679044 7.059152 27 H 4.341324 6.219801 7.293255 6.892677 5.249296 28 H 4.749952 7.192531 8.537667 8.027459 5.933349 29 H 2.495683 4.932066 6.577693 6.620586 5.071485 30 H 2.460057 4.723641 6.273521 6.314144 4.853333 16 17 18 19 20 16 C 0.000000 17 C 1.462134 0.000000 18 C 2.518191 1.403112 0.000000 19 C 3.783598 2.426977 1.386990 0.000000 20 C 4.273609 2.812183 2.412527 1.393143 0.000000 21 C 3.754136 2.430889 2.779383 2.404802 1.391256 22 C 2.468850 1.402289 2.404077 2.772712 2.408179 23 H 2.659217 2.149005 3.387239 3.856966 3.389123 24 H 4.612003 3.408261 3.863012 3.389528 2.149953 25 H 5.356953 3.895576 3.393980 2.152756 1.083395 26 H 4.656978 3.404844 2.141469 1.083778 2.150018 27 H 2.756440 2.159184 1.083139 2.135053 3.387038 28 H 1.082905 2.160752 3.446933 4.587480 4.817824 29 H 2.116457 3.467306 4.106980 5.481245 6.220158 30 H 2.134698 2.794888 2.797206 4.128640 5.143289 21 22 23 24 25 21 C 0.000000 22 C 1.387993 0.000000 23 H 2.143941 1.084291 0.000000 24 H 1.083645 2.143663 2.464644 0.000000 25 H 2.151889 3.391432 4.285103 2.481532 0.000000 26 H 3.388251 3.856466 4.940701 4.287316 2.479512 27 H 3.862356 3.392397 4.291257 4.945986 4.278582 28 H 4.006534 2.620082 2.347147 4.671389 5.880482 29 H 5.827702 4.556389 4.619307 6.690998 7.292594 30 H 5.147212 4.153280 4.640741 6.159406 6.152061 26 27 28 29 30 26 H 0.000000 27 H 2.450130 0.000000 28 H 5.544957 3.816330 0.000000 29 H 6.149866 3.813154 2.406956 0.000000 30 H 4.595762 2.195089 3.064917 1.836091 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245327 0.426295 1.566015 2 6 0 1.133044 0.832510 -0.065692 3 7 0 0.463316 1.553616 -0.769816 4 8 0 -0.646280 2.064143 -0.861388 5 6 0 2.441865 0.223824 -0.065734 6 6 0 3.219802 0.227764 -1.236640 7 6 0 4.478292 -0.352114 -1.240251 8 6 0 4.983891 -0.950821 -0.088049 9 6 0 4.218336 -0.961874 1.072047 10 6 0 2.956864 -0.379581 1.087719 11 1 0 2.372360 -0.388620 1.997584 12 1 0 4.603632 -1.423803 1.973025 13 1 0 5.967126 -1.405044 -0.097025 14 1 0 5.067842 -0.339536 -2.149216 15 1 0 2.825300 0.690100 -2.132236 16 6 0 -1.468596 0.894434 1.157526 17 6 0 -2.513110 0.109618 0.501101 18 6 0 -2.300101 -1.187800 0.011143 19 6 0 -3.327988 -1.899783 -0.589081 20 6 0 -4.595962 -1.336534 -0.714933 21 6 0 -4.823425 -0.049508 -0.238051 22 6 0 -3.793192 0.664119 0.358507 23 1 0 -3.974028 1.670484 0.719359 24 1 0 -5.804385 0.400609 -0.335006 25 1 0 -5.396759 -1.895083 -1.184500 26 1 0 -3.140217 -2.898910 -0.964660 27 1 0 -1.319905 -1.642070 0.088883 28 1 0 -1.752958 1.899626 1.442849 29 1 0 0.327962 1.016675 2.269651 30 1 0 -0.035290 -0.636163 1.557329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1507376 0.2063590 0.1992192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.0862655407 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.31D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.19D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000544 0.000016 0.000003 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) = -709.473802873 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004383 0.000003746 -0.000005940 2 6 -0.000003439 -0.000001034 -0.000008700 3 7 -0.000000625 -0.000000067 0.000013157 4 8 0.000004614 -0.000000416 -0.000006098 5 6 0.000000243 -0.000000503 0.000003043 6 6 0.000000203 0.000000025 -0.000000401 7 6 0.000000316 0.000000661 -0.000000252 8 6 0.000000148 0.000000389 -0.000000254 9 6 -0.000000057 0.000000555 -0.000000088 10 6 0.000000595 0.000000556 0.000000465 11 1 0.000000225 0.000000148 -0.000000074 12 1 0.000000440 0.000000554 0.000000083 13 1 0.000000252 0.000000619 -0.000000196 14 1 0.000000036 0.000000394 -0.000000331 15 1 -0.000000318 0.000000096 0.000000099 16 6 0.000001649 -0.000001760 0.000000884 17 6 -0.000000181 -0.000000293 -0.000000086 18 6 0.000000306 0.000000203 0.000000435 19 6 -0.000000940 0.000000293 0.000000214 20 6 -0.000000410 -0.000000253 0.000000020 21 6 -0.000000024 -0.000000333 0.000000477 22 6 -0.000000725 -0.000000003 -0.000000106 23 1 0.000000068 -0.000000656 -0.000000035 24 1 -0.000000510 -0.000000521 0.000000074 25 1 -0.000000621 -0.000000211 0.000000073 26 1 -0.000000228 0.000000086 0.000000232 27 1 -0.000000294 -0.000000577 -0.000000376 28 1 0.000000595 -0.000000382 0.000001802 29 1 0.000001476 -0.000000475 -0.000002048 30 1 0.000001588 -0.000000840 0.000003924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013157 RMS 0.000002218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007962 RMS 0.000001286 Search for a saddle point. Step number 23 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03821 0.00109 0.00344 0.00508 0.00818 Eigenvalues --- 0.01736 0.01845 0.01999 0.02045 0.02063 Eigenvalues --- 0.02078 0.02097 0.02122 0.02131 0.02132 Eigenvalues --- 0.02138 0.02145 0.02151 0.02156 0.02162 Eigenvalues --- 0.02170 0.02173 0.02336 0.02535 0.03064 Eigenvalues --- 0.04051 0.06319 0.07116 0.09999 0.11948 Eigenvalues --- 0.15852 0.15930 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.21804 0.21999 0.22000 0.22002 Eigenvalues --- 0.22024 0.22109 0.23452 0.23487 0.24320 Eigenvalues --- 0.24843 0.24964 0.25072 0.32178 0.35112 Eigenvalues --- 0.35166 0.35184 0.35206 0.35216 0.35231 Eigenvalues --- 0.35238 0.35250 0.35266 0.35286 0.35344 Eigenvalues --- 0.35451 0.35626 0.36617 0.39335 0.41182 Eigenvalues --- 0.41340 0.41751 0.41841 0.44986 0.45018 Eigenvalues --- 0.45424 0.46271 0.46337 0.46359 0.46975 Eigenvalues --- 0.49770 0.50933 0.93304 0.98578 Eigenvectors required to have negative eigenvalues: R1 A10 D12 D9 A2 1 0.85323 0.33975 0.20822 -0.15388 -0.12003 D11 D8 R2 A3 A9 1 0.09833 0.09590 -0.09312 -0.09212 0.08070 RFO step: Lambda0=1.140367731D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10875 0.00000 0.00000 0.00004 0.00004 4.10878 R2 2.59272 -0.00000 0.00000 -0.00000 -0.00000 2.59272 R3 2.04607 -0.00000 0.00000 -0.00000 -0.00000 2.04607 R4 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04668 R5 2.28674 0.00000 0.00000 0.00000 0.00000 2.28674 R6 2.72770 0.00000 0.00000 0.00000 0.00000 2.72770 R7 2.31461 0.00001 0.00000 0.00001 0.00001 2.31461 R8 2.65654 -0.00000 0.00000 -0.00000 -0.00000 2.65654 R9 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64547 R10 2.61853 -0.00000 0.00000 0.00000 0.00000 2.61853 R11 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R12 2.63320 -0.00000 0.00000 0.00000 0.00000 2.63320 R13 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R14 2.62666 -0.00000 0.00000 0.00000 0.00000 2.62666 R15 2.04680 -0.00000 0.00000 0.00000 0.00000 2.04680 R16 2.62571 -0.00000 0.00000 -0.00000 -0.00000 2.62571 R17 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R18 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R19 2.76303 -0.00000 0.00000 -0.00000 -0.00000 2.76303 R20 2.04639 -0.00000 0.00000 -0.00000 -0.00000 2.04639 R21 2.65150 -0.00000 0.00000 -0.00000 -0.00000 2.65150 R22 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R23 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R24 2.04684 -0.00000 0.00000 0.00000 0.00000 2.04684 R25 2.63266 -0.00000 0.00000 0.00000 0.00000 2.63266 R26 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R27 2.62909 -0.00000 0.00000 0.00000 0.00000 2.62909 R28 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R29 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R30 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R31 2.04901 -0.00000 0.00000 0.00000 0.00000 2.04901 A1 1.85255 -0.00001 0.00000 -0.00003 -0.00003 1.85252 A2 1.62099 0.00000 0.00000 0.00003 0.00003 1.62102 A3 1.62514 -0.00000 0.00000 -0.00004 -0.00004 1.62510 A4 2.07090 -0.00000 0.00000 -0.00000 -0.00000 2.07090 A5 2.10045 0.00000 0.00000 0.00000 0.00000 2.10046 A6 2.02353 0.00000 0.00000 0.00001 0.00001 2.02355 A7 1.76925 0.00000 0.00000 0.00001 0.00001 1.76926 A8 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A9 2.42357 -0.00000 0.00000 -0.00001 -0.00001 2.42356 A10 2.48695 -0.00001 0.00000 -0.00002 -0.00002 2.48693 A11 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A12 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A13 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A14 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A15 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 A16 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A17 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A18 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A19 2.09584 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A20 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08714 A21 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A22 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A23 2.10147 -0.00000 0.00000 -0.00000 -0.00000 2.10147 A24 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A25 2.08542 0.00000 0.00000 0.00000 0.00000 2.08543 A26 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A27 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A28 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09056 A29 2.19870 -0.00000 0.00000 -0.00000 -0.00000 2.19870 A30 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A31 2.01412 0.00000 0.00000 0.00000 0.00000 2.01412 A32 2.14676 -0.00000 0.00000 -0.00000 -0.00000 2.14676 A33 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A34 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 A35 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A36 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A37 2.07879 -0.00000 0.00000 -0.00000 -0.00000 2.07879 A38 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A39 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A40 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A43 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A44 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A45 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 A46 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A47 2.11526 -0.00000 0.00000 -0.00000 -0.00000 2.11526 A48 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A49 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 D1 0.18960 0.00000 0.00000 0.00006 0.00006 0.18966 D2 -2.92405 0.00000 0.00000 0.00011 0.00011 -2.92394 D3 -1.92147 0.00000 0.00000 0.00006 0.00006 -1.92142 D4 1.24807 0.00000 0.00000 0.00011 0.00011 1.24817 D5 2.33380 -0.00000 0.00000 0.00004 0.00004 2.33385 D6 -0.77984 -0.00000 0.00000 0.00009 0.00009 -0.77975 D7 1.63891 -0.00000 0.00000 -0.00006 -0.00006 1.63885 D8 -1.64106 -0.00000 0.00000 -0.00003 -0.00003 -1.64109 D9 -2.85404 -0.00000 0.00000 -0.00004 -0.00004 -2.85408 D10 0.14918 0.00000 0.00000 -0.00001 -0.00001 0.14917 D11 -0.16909 0.00000 0.00000 0.00001 0.00001 -0.16908 D12 2.83413 0.00000 0.00000 0.00003 0.00003 2.83416 D13 -0.02639 0.00000 0.00000 -0.00001 -0.00001 -0.02640 D14 3.07832 -0.00000 0.00000 -0.00008 -0.00008 3.07824 D15 2.89053 -0.00000 0.00000 -0.00014 -0.00014 2.89040 D16 -0.24844 -0.00000 0.00000 -0.00013 -0.00013 -0.24857 D17 -0.20941 0.00000 0.00000 -0.00006 -0.00006 -0.20947 D18 2.93481 0.00000 0.00000 -0.00006 -0.00006 2.93475 D19 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D20 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D21 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D22 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D23 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D24 -0.00573 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D25 0.00219 -0.00000 0.00000 -0.00000 -0.00000 0.00219 D26 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D27 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D28 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D29 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13810 D30 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D31 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D32 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D33 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D34 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D35 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D36 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D37 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D38 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D39 0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D40 -3.13505 -0.00000 0.00000 0.00000 0.00000 -3.13505 D41 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D42 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D43 -0.18717 -0.00000 0.00000 0.00001 0.00001 -0.18716 D44 2.94514 -0.00000 0.00000 0.00001 0.00001 2.94515 D45 3.08941 -0.00000 0.00000 -0.00002 -0.00002 3.08940 D46 -0.06146 -0.00000 0.00000 -0.00002 -0.00002 -0.06148 D47 3.12678 0.00000 0.00000 0.00000 0.00000 3.12678 D48 -0.02698 0.00000 0.00000 0.00001 0.00001 -0.02697 D49 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00562 D50 3.12380 0.00000 0.00000 0.00000 0.00000 3.12380 D51 -3.12336 -0.00000 0.00000 -0.00000 -0.00000 -3.12336 D52 0.02246 -0.00000 0.00000 -0.00000 -0.00000 0.02245 D53 0.00942 -0.00000 0.00000 -0.00000 -0.00000 0.00942 D54 -3.12795 -0.00000 0.00000 -0.00000 -0.00000 -3.12795 D55 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D56 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D57 -3.13078 -0.00000 0.00000 -0.00001 -0.00001 -3.13079 D58 0.00721 -0.00000 0.00000 -0.00001 -0.00001 0.00720 D59 0.00452 0.00000 0.00000 0.00000 0.00000 0.00453 D60 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D61 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D62 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D63 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D64 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D65 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D66 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D67 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D68 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D69 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D70 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.878354D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1743 -DE/DX = 0.0 ! ! R2 R(1,16) 1.372 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0827 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0831 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2101 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4434 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2248 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4058 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3999 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3857 -DE/DX = 0.0 ! ! R11 R(6,15) 1.0823 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3934 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0835 -DE/DX = 0.0 ! ! R14 R(8,9) 1.39 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0831 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0833 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0815 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4621 -DE/DX = 0.0 ! ! R20 R(16,28) 1.0829 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4031 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4023 -DE/DX = 0.0 ! ! R23 R(18,19) 1.387 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0831 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3931 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0838 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3913 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.388 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.1432 -DE/DX = 0.0 ! ! A2 A(2,1,29) 92.8756 -DE/DX = 0.0 ! ! A3 A(2,1,30) 93.1136 -DE/DX = 0.0 ! ! A4 A(16,1,29) 118.654 -DE/DX = 0.0 ! ! A5 A(16,1,30) 120.347 -DE/DX = 0.0 ! ! A6 A(29,1,30) 115.9399 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.3704 -DE/DX = 0.0 ! ! A8 A(1,2,5) 119.74 -DE/DX = 0.0 ! ! A9 A(3,2,5) 138.8606 -DE/DX = 0.0 ! ! A10 A(2,3,4) 142.4917 -DE/DX = 0.0 ! ! A11 A(2,5,6) 120.0409 -DE/DX = 0.0 ! ! A12 A(2,5,10) 121.0179 -DE/DX = 0.0 ! ! A13 A(6,5,10) 118.941 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.238 -DE/DX = 0.0 ! ! A15 A(5,6,15) 119.2553 -DE/DX = 0.0 ! ! A16 A(7,6,15) 120.5066 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.4772 -DE/DX = 0.0 ! ! A18 A(6,7,14) 119.44 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.0826 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.5843 -DE/DX = 0.0 ! ! A21 A(7,8,13) 120.1799 -DE/DX = 0.0 ! ! A22 A(9,8,13) 120.2358 -DE/DX = 0.0 ! ! A23 A(8,9,10) 120.4054 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.1085 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.486 -DE/DX = 0.0 ! ! A26 A(5,10,9) 120.3533 -DE/DX = 0.0 ! ! A27 A(5,10,11) 119.8661 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.7799 -DE/DX = 0.0 ! ! A29 A(1,16,17) 125.9763 -DE/DX = 0.0 ! ! A30 A(1,16,28) 118.1901 -DE/DX = 0.0 ! ! A31 A(17,16,28) 115.4004 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.0005 -DE/DX = 0.0 ! ! A33 A(16,17,22) 119.0467 -DE/DX = 0.0 ! ! A34 A(18,17,22) 117.9507 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.8819 -DE/DX = 0.0 ! ! A36 A(17,18,27) 120.0086 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.1059 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.4019 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.657 -DE/DX = 0.0 ! ! A40 A(20,19,26) 119.9409 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.4624 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2292 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.3079 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.1055 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.1051 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.7888 -DE/DX = 0.0 ! ! A47 A(17,22,21) 121.1955 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.0393 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.7647 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 10.8632 -DE/DX = 0.0 ! ! D2 D(16,1,2,5) -167.5355 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -110.0923 -DE/DX = 0.0 ! ! D4 D(29,1,2,5) 71.5089 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 133.7171 -DE/DX = 0.0 ! ! D6 D(30,1,2,5) -44.6817 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 93.9025 -DE/DX = 0.0 ! ! D8 D(2,1,16,28) -94.0256 -DE/DX = 0.0 ! ! D9 D(29,1,16,17) -163.5244 -DE/DX = 0.0 ! ! D10 D(29,1,16,28) 8.5475 -DE/DX = 0.0 ! ! D11 D(30,1,16,17) -9.6882 -DE/DX = 0.0 ! ! D12 D(30,1,16,28) 162.3837 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.5119 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 176.3746 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 165.6154 -DE/DX = 0.0 ! ! D16 D(1,2,5,10) -14.2343 -DE/DX = 0.0 ! ! D17 D(3,2,5,6) -11.9981 -DE/DX = 0.0 ! ! D18 D(3,2,5,10) 168.1521 -DE/DX = 0.0 ! ! D19 D(2,5,6,7) 179.8211 -DE/DX = 0.0 ! ! D20 D(2,5,6,15) -0.0466 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) -0.3261 -DE/DX = 0.0 ! ! D22 D(10,5,6,15) 179.8063 -DE/DX = 0.0 ! ! D23 D(2,5,10,9) 179.9767 -DE/DX = 0.0 ! ! D24 D(2,5,10,11) -0.3286 -DE/DX = 0.0 ! ! D25 D(6,5,10,9) 0.1253 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) 179.82 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.3338 -DE/DX = 0.0 ! ! D28 D(5,6,7,14) -179.8465 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) -179.8002 -DE/DX = 0.0 ! ! D30 D(15,6,7,14) 0.0194 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.1359 -DE/DX = 0.0 ! ! D32 D(6,7,8,13) 179.8331 -DE/DX = 0.0 ! ! D33 D(14,7,8,9) -179.9544 -DE/DX = 0.0 ! ! D34 D(14,7,8,13) 0.0146 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -0.0663 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) -179.9166 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) 179.9647 -DE/DX = 0.0 ! ! D38 D(13,8,9,12) 0.1144 -DE/DX = 0.0 ! ! D39 D(8,9,10,5) 0.0696 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) -179.6254 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) 179.9208 -DE/DX = 0.0 ! ! D42 D(12,9,10,11) 0.2258 -DE/DX = 0.0 ! ! D43 D(1,16,17,18) -10.7239 -DE/DX = 0.0 ! ! D44 D(1,16,17,22) 168.7442 -DE/DX = 0.0 ! ! D45 D(28,16,17,18) 177.0104 -DE/DX = 0.0 ! ! D46 D(28,16,17,22) -3.5215 -DE/DX = 0.0 ! ! D47 D(16,17,18,19) 179.1514 -DE/DX = 0.0 ! ! D48 D(16,17,18,27) -1.5458 -DE/DX = 0.0 ! ! D49 D(22,17,18,19) -0.3222 -DE/DX = 0.0 ! ! D50 D(22,17,18,27) 178.9806 -DE/DX = 0.0 ! ! D51 D(16,17,22,21) -178.9552 -DE/DX = 0.0 ! ! D52 D(16,17,22,23) 1.2867 -DE/DX = 0.0 ! ! D53 D(18,17,22,21) 0.5398 -DE/DX = 0.0 ! ! D54 D(18,17,22,23) -179.2183 -DE/DX = 0.0 ! ! D55 D(17,18,19,20) -0.0714 -DE/DX = 0.0 ! ! D56 D(17,18,19,26) 179.722 -DE/DX = 0.0 ! ! D57 D(27,18,19,20) -179.3804 -DE/DX = 0.0 ! ! D58 D(27,18,19,26) 0.413 -DE/DX = 0.0 ! ! D59 D(18,19,20,21) 0.2592 -DE/DX = 0.0 ! ! D60 D(18,19,20,25) 179.9835 -DE/DX = 0.0 ! ! D61 D(26,19,20,21) -179.5337 -DE/DX = 0.0 ! ! D62 D(26,19,20,25) 0.1906 -DE/DX = 0.0 ! ! D63 D(19,20,21,22) -0.0444 -DE/DX = 0.0 ! ! D64 D(19,20,21,24) 179.6929 -DE/DX = 0.0 ! ! D65 D(25,20,21,22) -179.7685 -DE/DX = 0.0 ! ! D66 D(25,20,21,24) -0.0312 -DE/DX = 0.0 ! ! D67 D(20,21,22,17) -0.3627 -DE/DX = 0.0 ! ! D68 D(20,21,22,23) 179.3936 -DE/DX = 0.0 ! ! D69 D(24,21,22,17) 179.8992 -DE/DX = 0.0 ! ! D70 D(24,21,22,23) -0.3445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011643 0.001158 0.010467 2 6 0 0.011544 0.044026 2.184175 3 7 0 1.200072 0.074642 2.409525 4 8 0 2.293955 0.068356 1.858519 5 6 0 -1.232497 -0.004226 2.914616 6 6 0 -1.229021 -0.280361 4.293006 7 6 0 -2.420580 -0.324017 4.998943 8 6 0 -3.634258 -0.102139 4.351328 9 6 0 -3.645270 0.167396 2.987785 10 6 0 -2.455868 0.217621 2.271248 11 1 0 -2.475737 0.434170 1.211865 12 1 0 -4.583891 0.342536 2.476015 13 1 0 -4.563015 -0.140074 4.907317 14 1 0 -2.402659 -0.535530 6.061434 15 1 0 -0.286279 -0.455814 4.794937 16 6 0 1.283671 -0.226367 -0.380431 17 6 0 1.874841 -1.530299 -0.677273 18 6 0 1.233965 -2.744061 -0.386096 19 6 0 1.828075 -3.956691 -0.702803 20 6 0 3.076706 -3.990196 -1.319767 21 6 0 3.727865 -2.795956 -1.611960 22 6 0 3.134732 -1.582891 -1.290726 23 1 0 3.651507 -0.655709 -1.512003 24 1 0 4.701634 -2.809969 -2.087211 25 1 0 3.538317 -4.938981 -1.565669 26 1 0 1.317304 -4.882459 -0.464812 27 1 0 0.267285 -2.742654 0.102492 28 1 0 1.906345 0.629194 -0.610596 29 1 0 -0.405995 1.007092 -0.059497 30 1 0 -0.742199 -0.797623 -0.024829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174255 0.000000 3 N 2.688705 1.210090 0.000000 4 O 2.955604 2.305655 1.224837 0.000000 5 C 3.150333 1.443437 2.485705 3.681912 0.000000 6 C 4.461099 2.468075 3.094191 4.296474 1.405781 7 C 5.549200 3.738128 4.469132 5.678298 2.420378 8 C 5.654829 4.243794 5.212735 6.433263 2.800390 9 C 4.700565 3.746104 4.880607 6.046440 2.419975 10 C 3.336500 2.475044 3.661347 4.770057 1.399920 11 H 2.775359 2.698920 3.882683 4.827209 2.153416 12 H 5.205855 4.614358 5.790545 6.910950 3.397713 13 H 6.686859 5.326911 6.284762 7.507106 3.883511 14 H 6.528338 4.604063 5.166084 6.331458 3.399122 15 H 4.814084 2.674811 2.860212 3.943972 2.152874 16 C 1.372008 2.875522 2.807392 2.473951 4.151841 17 C 2.525305 3.760088 3.543934 3.026813 4.988599 18 C 3.040563 3.984223 3.970104 3.751208 4.948215 19 C 4.422429 5.257391 5.131531 4.793581 6.170478 20 C 5.219034 6.160177 5.826858 5.214024 7.237899 21 C 4.943686 6.023884 5.549992 4.722775 7.272471 22 C 3.755261 4.947333 4.492458 3.653939 6.264964 23 H 4.020951 5.234567 4.682022 3.705083 6.623661 24 H 5.875174 6.956075 6.387688 5.445224 8.252538 25 H 6.284217 7.164483 6.812192 6.192489 8.196671 26 H 5.083473 5.743901 5.731353 5.555383 6.459038 27 H 2.759488 3.487750 3.758943 3.884945 4.201949 28 H 2.111593 3.426870 3.150791 2.561506 4.762423 29 H 1.082734 2.477075 3.089496 3.442345 3.248264 30 H 1.083055 2.481169 3.234090 3.676295 3.083862 6 7 8 9 10 6 C 0.000000 7 C 1.385665 0.000000 8 C 2.412537 1.393431 0.000000 9 C 2.782507 2.405433 1.389971 0.000000 10 C 2.416743 2.781175 2.411966 1.389469 0.000000 11 H 3.399748 3.862623 3.389104 2.143098 1.081472 12 H 3.865826 3.389597 2.148566 1.083325 2.141498 13 H 3.393018 2.152267 1.083121 2.149743 3.393651 14 H 2.137727 1.083488 2.151541 3.389027 3.864657 15 H 1.082350 2.148076 3.395709 3.864842 3.395532 16 C 5.306369 6.532127 6.825761 5.982841 4.605723 17 C 5.991659 7.219778 7.594514 6.840062 5.523047 18 C 5.833533 6.943411 7.288521 6.608070 5.426593 19 C 6.915153 7.984817 8.380865 7.783703 6.679973 20 C 7.987827 9.142600 9.608088 9.001418 7.823714 21 C 8.109720 9.360444 9.849787 9.181624 7.899336 22 C 7.205344 8.485647 8.935582 8.205948 6.869085 23 H 7.593324 8.909135 9.368429 8.612116 7.237108 24 H 9.070764 10.349855 10.875396 10.212301 8.910237 25 H 8.874363 9.995023 10.481017 9.920330 8.788785 26 H 7.092242 8.037649 8.400276 7.877093 6.908956 27 H 5.085491 6.086844 6.344050 5.665809 4.569716 28 H 5.890936 7.148275 7.473542 6.631895 5.244362 29 H 4.612937 5.605196 5.577406 4.525917 3.202752 30 H 4.375871 5.317852 5.291356 4.293591 3.039631 11 12 13 14 15 11 H 0.000000 12 H 2.459835 0.000000 13 H 4.282856 2.478825 0.000000 14 H 4.946108 4.287657 2.481030 0.000000 15 H 4.292343 4.948154 4.289847 2.467678 0.000000 16 C 4.135803 6.550666 7.883620 7.428475 5.413116 17 C 5.133762 7.427379 8.635182 8.043429 5.980806 18 C 5.139701 7.180962 8.270788 7.724849 5.864326 19 C 6.439597 8.348745 9.321268 8.680919 6.852136 20 C 7.537493 9.584637 10.581368 9.820402 7.822476 21 C 7.542704 9.779926 10.876275 10.078384 7.914414 22 C 6.465977 8.801861 9.987631 9.263581 7.071698 23 H 6.793409 9.204486 10.438003 9.696614 7.437984 24 H 8.539497 10.815836 11.911569 11.047374 8.819597 25 H 8.529613 10.497614 11.426313 10.623478 8.670849 26 H 6.742771 8.412677 9.269743 8.679044 7.059152 27 H 4.341324 6.219801 7.293255 6.892677 5.249296 28 H 4.749952 7.192531 8.537667 8.027459 5.933349 29 H 2.495683 4.932066 6.577693 6.620586 5.071485 30 H 2.460057 4.723641 6.273521 6.314144 4.853333 16 17 18 19 20 16 C 0.000000 17 C 1.462134 0.000000 18 C 2.518191 1.403112 0.000000 19 C 3.783598 2.426977 1.386990 0.000000 20 C 4.273609 2.812183 2.412527 1.393143 0.000000 21 C 3.754136 2.430889 2.779383 2.404802 1.391256 22 C 2.468850 1.402289 2.404077 2.772712 2.408179 23 H 2.659217 2.149005 3.387239 3.856966 3.389123 24 H 4.612003 3.408261 3.863012 3.389528 2.149953 25 H 5.356953 3.895576 3.393980 2.152756 1.083395 26 H 4.656978 3.404844 2.141469 1.083778 2.150018 27 H 2.756440 2.159184 1.083139 2.135053 3.387038 28 H 1.082905 2.160752 3.446933 4.587480 4.817824 29 H 2.116457 3.467306 4.106980 5.481245 6.220158 30 H 2.134698 2.794888 2.797206 4.128640 5.143289 21 22 23 24 25 21 C 0.000000 22 C 1.387993 0.000000 23 H 2.143941 1.084291 0.000000 24 H 1.083645 2.143663 2.464644 0.000000 25 H 2.151889 3.391432 4.285103 2.481532 0.000000 26 H 3.388251 3.856466 4.940701 4.287316 2.479512 27 H 3.862356 3.392397 4.291257 4.945986 4.278582 28 H 4.006534 2.620082 2.347147 4.671389 5.880482 29 H 5.827702 4.556389 4.619307 6.690998 7.292594 30 H 5.147212 4.153280 4.640741 6.159406 6.152061 26 27 28 29 30 26 H 0.000000 27 H 2.450130 0.000000 28 H 5.544957 3.816330 0.000000 29 H 6.149866 3.813154 2.406956 0.000000 30 H 4.595762 2.195089 3.064917 1.836091 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245327 0.426295 1.566015 2 6 0 1.133044 0.832510 -0.065692 3 7 0 0.463316 1.553616 -0.769816 4 8 0 -0.646280 2.064143 -0.861388 5 6 0 2.441865 0.223824 -0.065734 6 6 0 3.219802 0.227764 -1.236640 7 6 0 4.478292 -0.352114 -1.240251 8 6 0 4.983891 -0.950821 -0.088049 9 6 0 4.218336 -0.961874 1.072047 10 6 0 2.956864 -0.379581 1.087719 11 1 0 2.372360 -0.388620 1.997584 12 1 0 4.603632 -1.423803 1.973025 13 1 0 5.967126 -1.405044 -0.097025 14 1 0 5.067842 -0.339536 -2.149216 15 1 0 2.825300 0.690100 -2.132236 16 6 0 -1.468596 0.894434 1.157526 17 6 0 -2.513110 0.109618 0.501101 18 6 0 -2.300101 -1.187800 0.011143 19 6 0 -3.327988 -1.899783 -0.589081 20 6 0 -4.595962 -1.336534 -0.714933 21 6 0 -4.823425 -0.049508 -0.238051 22 6 0 -3.793192 0.664119 0.358507 23 1 0 -3.974028 1.670484 0.719359 24 1 0 -5.804385 0.400609 -0.335006 25 1 0 -5.396759 -1.895083 -1.184500 26 1 0 -3.140217 -2.898910 -0.964660 27 1 0 -1.319905 -1.642070 0.088883 28 1 0 -1.752958 1.899626 1.442849 29 1 0 0.327962 1.016675 2.269651 30 1 0 -0.035290 -0.636163 1.557329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1507376 0.2063590 0.1992192 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16104 -14.42346 -10.23604 -10.21983 -10.19504 Alpha occ. eigenvalues -- -10.19444 -10.19259 -10.19191 -10.19153 -10.19060 Alpha occ. eigenvalues -- -10.18625 -10.18342 -10.17619 -10.17563 -10.17538 Alpha occ. eigenvalues -- -10.17504 -10.17458 -1.13820 -0.89961 -0.86878 Alpha occ. eigenvalues -- -0.86587 -0.79892 -0.77775 -0.76906 -0.75203 Alpha occ. eigenvalues -- -0.73369 -0.64960 -0.63642 -0.62615 -0.60983 Alpha occ. eigenvalues -- -0.57176 -0.56450 -0.53117 -0.52054 -0.50006 Alpha occ. eigenvalues -- -0.48841 -0.48371 -0.46792 -0.46554 -0.45790 Alpha occ. eigenvalues -- -0.45198 -0.44548 -0.44237 -0.42542 -0.41806 Alpha occ. eigenvalues -- -0.39588 -0.38295 -0.38085 -0.37819 -0.36817 Alpha occ. eigenvalues -- -0.35323 -0.34494 -0.31031 -0.30572 -0.28099 Alpha occ. eigenvalues -- -0.27656 -0.25941 -0.23518 -0.22024 Alpha virt. eigenvalues -- -0.07544 -0.05468 -0.03191 -0.01677 -0.01314 Alpha virt. eigenvalues -- -0.00253 0.00580 0.01282 0.01811 0.02086 Alpha virt. eigenvalues -- 0.03153 0.03488 0.03770 0.04349 0.04598 Alpha virt. eigenvalues -- 0.04767 0.05428 0.05472 0.06379 0.06757 Alpha virt. eigenvalues -- 0.07074 0.07240 0.07525 0.08287 0.08959 Alpha virt. eigenvalues -- 0.09204 0.10065 0.10198 0.11007 0.11357 Alpha virt. eigenvalues -- 0.12066 0.12584 0.12942 0.13170 0.13460 Alpha virt. eigenvalues -- 0.13646 0.14027 0.14431 0.14676 0.14862 Alpha virt. eigenvalues -- 0.15363 0.15962 0.16068 0.16262 0.16561 Alpha virt. eigenvalues -- 0.17018 0.17799 0.18323 0.18403 0.18858 Alpha virt. eigenvalues -- 0.18951 0.19329 0.19696 0.20029 0.20103 Alpha virt. eigenvalues -- 0.20382 0.20836 0.21054 0.21198 0.21519 Alpha virt. eigenvalues -- 0.21823 0.21956 0.22395 0.22663 0.23111 Alpha virt. eigenvalues -- 0.23257 0.23437 0.23894 0.24208 0.24880 Alpha virt. eigenvalues -- 0.25081 0.25948 0.26267 0.26586 0.26864 Alpha virt. eigenvalues -- 0.27728 0.27742 0.27972 0.28752 0.28836 Alpha virt. eigenvalues -- 0.29394 0.30076 0.30695 0.31029 0.31102 Alpha virt. eigenvalues -- 0.31529 0.31997 0.32339 0.32600 0.33226 Alpha virt. eigenvalues -- 0.33738 0.34096 0.34631 0.36089 0.36860 Alpha virt. eigenvalues -- 0.37692 0.38852 0.39782 0.40713 0.42068 Alpha virt. eigenvalues -- 0.44301 0.47130 0.47730 0.48134 0.48923 Alpha virt. eigenvalues -- 0.49521 0.49832 0.50272 0.50358 0.50859 Alpha virt. eigenvalues -- 0.51565 0.51733 0.51952 0.52331 0.52404 Alpha virt. eigenvalues -- 0.53195 0.53812 0.53987 0.54310 0.54882 Alpha virt. eigenvalues -- 0.55067 0.55277 0.56937 0.58079 0.58626 Alpha virt. eigenvalues -- 0.59151 0.60428 0.60772 0.61444 0.61852 Alpha virt. eigenvalues -- 0.62327 0.62545 0.62921 0.63347 0.63874 Alpha virt. eigenvalues -- 0.64176 0.64451 0.64880 0.65489 0.66054 Alpha virt. eigenvalues -- 0.66708 0.67527 0.67710 0.68570 0.68885 Alpha virt. eigenvalues -- 0.69081 0.69903 0.70331 0.70930 0.71317 Alpha virt. eigenvalues -- 0.71838 0.72312 0.72701 0.73838 0.74638 Alpha virt. eigenvalues -- 0.75173 0.75688 0.76869 0.77469 0.77704 Alpha virt. eigenvalues -- 0.78250 0.78528 0.79152 0.79409 0.79922 Alpha virt. eigenvalues -- 0.80441 0.81261 0.81595 0.81777 0.82070 Alpha virt. eigenvalues -- 0.82251 0.82406 0.83275 0.83607 0.84546 Alpha virt. eigenvalues -- 0.84805 0.85267 0.86619 0.87137 0.87527 Alpha virt. eigenvalues -- 0.88563 0.89131 0.89669 0.90940 0.91892 Alpha virt. eigenvalues -- 0.92583 0.93826 0.94961 0.96976 0.98289 Alpha virt. eigenvalues -- 0.99659 0.99998 1.01203 1.02380 1.03072 Alpha virt. eigenvalues -- 1.06665 1.07671 1.09442 1.10910 1.11409 Alpha virt. eigenvalues -- 1.12551 1.13012 1.14438 1.15716 1.16310 Alpha virt. eigenvalues -- 1.17344 1.18190 1.18973 1.19265 1.20770 Alpha virt. eigenvalues -- 1.22235 1.22483 1.23021 1.23727 1.24546 Alpha virt. eigenvalues -- 1.25831 1.26192 1.28089 1.28625 1.29587 Alpha virt. eigenvalues -- 1.30664 1.31390 1.32309 1.32620 1.32981 Alpha virt. eigenvalues -- 1.33899 1.34115 1.34669 1.35318 1.36960 Alpha virt. eigenvalues -- 1.37056 1.37819 1.38677 1.38983 1.41278 Alpha virt. eigenvalues -- 1.41921 1.44069 1.45041 1.47337 1.48099 Alpha virt. eigenvalues -- 1.48766 1.50420 1.51204 1.51609 1.53142 Alpha virt. eigenvalues -- 1.54137 1.54920 1.55799 1.58160 1.59330 Alpha virt. eigenvalues -- 1.59999 1.61052 1.61784 1.63466 1.63744 Alpha virt. eigenvalues -- 1.66003 1.66348 1.68226 1.71187 1.72204 Alpha virt. eigenvalues -- 1.73407 1.75807 1.76796 1.76977 1.77985 Alpha virt. eigenvalues -- 1.78864 1.79799 1.82869 1.86193 1.88348 Alpha virt. eigenvalues -- 1.91172 1.93494 1.94461 1.95143 1.97285 Alpha virt. eigenvalues -- 1.98935 2.00985 2.01944 2.02686 2.09740 Alpha virt. eigenvalues -- 2.11094 2.16516 2.17674 2.19187 2.20811 Alpha virt. eigenvalues -- 2.22674 2.24943 2.25982 2.29030 2.31033 Alpha virt. eigenvalues -- 2.32927 2.33471 2.34263 2.34861 2.37159 Alpha virt. eigenvalues -- 2.45655 2.48706 2.55516 2.57376 2.60089 Alpha virt. eigenvalues -- 2.62321 2.62988 2.64231 2.64878 2.65830 Alpha virt. eigenvalues -- 2.66034 2.66728 2.67279 2.71048 2.73366 Alpha virt. eigenvalues -- 2.73592 2.74243 2.75599 2.75976 2.76527 Alpha virt. eigenvalues -- 2.77450 2.78068 2.79540 2.80299 2.82721 Alpha virt. eigenvalues -- 2.82973 2.84360 2.84511 2.84697 2.85424 Alpha virt. eigenvalues -- 2.87614 2.88866 2.89489 2.92939 2.96555 Alpha virt. eigenvalues -- 2.97989 2.98738 2.99389 3.02896 3.05243 Alpha virt. eigenvalues -- 3.06838 3.08636 3.09189 3.09521 3.10454 Alpha virt. eigenvalues -- 3.11096 3.11686 3.13267 3.14554 3.15423 Alpha virt. eigenvalues -- 3.16424 3.17438 3.20059 3.20283 3.22632 Alpha virt. eigenvalues -- 3.25137 3.26046 3.27096 3.27784 3.28011 Alpha virt. eigenvalues -- 3.28787 3.29611 3.30274 3.30692 3.31226 Alpha virt. eigenvalues -- 3.32302 3.33299 3.34066 3.34398 3.36153 Alpha virt. eigenvalues -- 3.37677 3.38748 3.40487 3.41035 3.42228 Alpha virt. eigenvalues -- 3.43956 3.44497 3.45912 3.46079 3.48710 Alpha virt. eigenvalues -- 3.49971 3.50754 3.52189 3.53817 3.54788 Alpha virt. eigenvalues -- 3.55314 3.56233 3.56921 3.57534 3.58304 Alpha virt. eigenvalues -- 3.59230 3.59936 3.60182 3.61587 3.62045 Alpha virt. eigenvalues -- 3.63132 3.64156 3.64653 3.66681 3.67414 Alpha virt. eigenvalues -- 3.68191 3.70145 3.71357 3.72482 3.73848 Alpha virt. eigenvalues -- 3.74901 3.75233 3.75282 3.76431 3.76527 Alpha virt. eigenvalues -- 3.76913 3.78955 3.80277 3.85786 3.85892 Alpha virt. eigenvalues -- 3.86436 3.87718 3.90879 3.91022 3.91829 Alpha virt. eigenvalues -- 3.92563 3.93070 3.94448 3.94809 3.95477 Alpha virt. eigenvalues -- 3.97106 3.97669 3.98977 4.03335 4.04816 Alpha virt. eigenvalues -- 4.11323 4.11785 4.14128 4.14415 4.16873 Alpha virt. eigenvalues -- 4.20044 4.27208 4.28213 4.53190 4.53908 Alpha virt. eigenvalues -- 4.54816 4.57443 4.62593 4.65353 4.74517 Alpha virt. eigenvalues -- 4.78017 4.80836 4.82745 4.84242 4.92453 Alpha virt. eigenvalues -- 5.01284 5.05767 5.09899 5.11613 5.18870 Alpha virt. eigenvalues -- 5.28620 5.30033 5.32529 5.60031 6.28549 Alpha virt. eigenvalues -- 6.80419 6.90252 6.96376 7.05107 7.28337 Alpha virt. eigenvalues -- 23.67333 23.68063 23.90249 23.97578 23.99831 Alpha virt. eigenvalues -- 24.00812 24.03561 24.05952 24.07602 24.10878 Alpha virt. eigenvalues -- 24.12102 24.12783 24.15556 24.17034 24.22966 Alpha virt. eigenvalues -- 35.68500 50.00961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.911321 -0.465938 0.010420 -0.081513 0.359183 0.204038 2 C -0.465938 9.625187 0.211814 -0.058568 -3.600703 -0.439652 3 N 0.010420 0.211814 6.834938 0.193001 -0.093938 0.071431 4 O -0.081513 -0.058568 0.193001 7.873745 -0.013338 0.034048 5 C 0.359183 -3.600703 -0.093938 -0.013338 10.112652 -0.275852 6 C 0.204038 -0.439652 0.071431 0.034048 -0.275852 10.298138 7 C -0.077217 -0.137322 0.061086 -0.007389 0.082346 -1.474348 8 C 0.002781 -0.051009 -0.001317 0.000558 -0.481687 0.361523 9 C -0.184247 0.256809 -0.014900 0.006447 -0.379600 -1.226889 10 C -0.212544 1.266369 -0.170146 0.016877 -1.039732 -2.113921 11 H 0.013039 -0.008053 0.001159 -0.000478 -0.060586 0.037373 12 H 0.000911 -0.006598 0.000043 0.000003 0.034913 -0.001650 13 H -0.000020 -0.001391 0.000021 0.000000 0.001409 0.018201 14 H 0.000152 0.004649 -0.000187 -0.000012 0.007846 -0.036300 15 H 0.002413 -0.015966 0.006763 -0.000413 -0.078046 0.488870 16 C 0.372727 0.065314 -0.177700 0.179885 -0.183942 -0.207291 17 C -0.352410 0.084870 0.188639 -0.052157 -0.037298 0.073732 18 C -0.088416 0.033667 -0.039756 0.101191 -0.025961 0.048365 19 C -0.102429 0.003685 0.032962 -0.016634 -0.041300 -0.027501 20 C 0.022136 -0.003084 -0.004677 0.005181 0.003727 0.002764 21 C -0.134342 0.019731 0.003085 -0.015180 -0.006608 -0.001949 22 C 0.237799 -0.042098 0.003965 -0.095117 0.088806 -0.020677 23 H 0.004572 0.000881 -0.000212 -0.000345 0.000464 0.000047 24 H 0.000389 -0.000011 0.000013 0.000001 -0.000000 0.000001 25 H -0.000119 -0.000072 0.000009 -0.000003 -0.000040 -0.000006 26 H -0.000507 0.000331 0.000020 -0.000005 -0.000257 -0.000055 27 H -0.013396 -0.005499 0.001643 -0.000515 0.007443 0.001785 28 H -0.025231 0.012399 -0.006882 -0.008914 0.005824 0.001845 29 H 0.367837 -0.013471 -0.000364 0.002859 -0.045425 -0.008813 30 H 0.412938 -0.090039 -0.001470 0.005074 0.075054 0.016133 7 8 9 10 11 12 1 C -0.077217 0.002781 -0.184247 -0.212544 0.013039 0.000911 2 C -0.137322 -0.051009 0.256809 1.266369 -0.008053 -0.006598 3 N 0.061086 -0.001317 -0.014900 -0.170146 0.001159 0.000043 4 O -0.007389 0.000558 0.006447 0.016877 -0.000478 0.000003 5 C 0.082346 -0.481687 -0.379600 -1.039732 -0.060586 0.034913 6 C -1.474348 0.361523 -1.226889 -2.113921 0.037373 -0.001650 7 C 6.640995 0.272672 0.514733 0.071322 -0.010786 0.017734 8 C 0.272672 5.224003 0.232993 0.129885 0.027989 -0.069372 9 C 0.514733 0.232993 7.057569 -0.198819 -0.098049 0.392115 10 C 0.071322 0.129885 -0.198819 8.463845 0.439967 -0.030290 11 H -0.010786 0.027989 -0.098049 0.439967 0.570534 -0.005484 12 H 0.017734 -0.069372 0.392115 -0.030290 -0.005484 0.584440 13 H -0.065766 0.430020 -0.061246 0.016764 -0.000419 -0.005753 14 H 0.411939 -0.062396 0.017664 -0.005529 0.000096 -0.000407 15 H -0.080724 0.030482 -0.012449 0.007437 -0.000406 0.000095 16 C 0.045096 -0.008928 0.133141 0.227072 -0.011364 -0.000191 17 C -0.027536 0.002443 -0.067464 -0.140963 0.007203 -0.000172 18 C 0.007817 0.003316 0.017575 0.018088 -0.003122 0.000102 19 C 0.011322 -0.000419 0.007821 0.046033 -0.000551 0.000017 20 C -0.000134 0.000093 -0.000963 -0.004063 -0.000004 0.000000 21 C -0.000146 0.000031 0.001492 0.005412 -0.000053 -0.000000 22 C -0.005817 -0.000862 -0.002262 -0.026127 -0.000187 -0.000010 23 H -0.000001 0.000000 -0.000014 -0.000160 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000001 0.000004 0.000000 -0.000000 26 H -0.000002 0.000002 -0.000003 0.000103 -0.000000 0.000000 27 H 0.000875 -0.000156 -0.000447 -0.003470 -0.000043 0.000000 28 H -0.000086 -0.000009 -0.000586 -0.005048 0.000008 -0.000000 29 H 0.002158 -0.000295 0.013955 0.031830 0.000365 0.000009 30 H 0.001855 -0.000034 -0.010598 -0.011668 -0.000751 0.000027 13 14 15 16 17 18 1 C -0.000020 0.000152 0.002413 0.372727 -0.352410 -0.088416 2 C -0.001391 0.004649 -0.015966 0.065314 0.084870 0.033667 3 N 0.000021 -0.000187 0.006763 -0.177700 0.188639 -0.039756 4 O 0.000000 -0.000012 -0.000413 0.179885 -0.052157 0.101191 5 C 0.001409 0.007846 -0.078046 -0.183942 -0.037298 -0.025961 6 C 0.018201 -0.036300 0.488870 -0.207291 0.073732 0.048365 7 C -0.065766 0.411939 -0.080724 0.045096 -0.027536 0.007817 8 C 0.430020 -0.062396 0.030482 -0.008928 0.002443 0.003316 9 C -0.061246 0.017664 -0.012449 0.133141 -0.067464 0.017575 10 C 0.016764 -0.005529 0.007437 0.227072 -0.140963 0.018088 11 H -0.000419 0.000096 -0.000406 -0.011364 0.007203 -0.003122 12 H -0.005753 -0.000407 0.000095 -0.000191 -0.000172 0.000102 13 H 0.584231 -0.005599 -0.000376 -0.000012 0.000004 -0.000008 14 H -0.005599 0.583174 -0.006080 -0.000007 0.000035 -0.000023 15 H -0.000376 -0.006080 0.557213 -0.002067 0.000263 -0.000102 16 C -0.000012 -0.000007 -0.002067 6.506084 -0.992815 0.235167 17 C 0.000004 0.000035 0.000263 -0.992815 7.629484 -0.453728 18 C -0.000008 -0.000023 -0.000102 0.235167 -0.453728 7.497451 19 C -0.000001 -0.000008 -0.000046 0.116786 0.055352 -0.298590 20 C 0.000000 -0.000000 0.000004 -0.042588 -0.524239 0.304611 21 C -0.000000 -0.000000 -0.000014 -0.283289 0.624861 -0.268339 22 C 0.000001 0.000002 -0.000075 0.025618 -0.884748 -0.968854 23 H 0.000000 -0.000000 0.000000 0.000510 -0.101185 -0.012162 24 H -0.000000 -0.000000 -0.000000 0.002994 0.014136 -0.008128 25 H 0.000000 -0.000000 0.000000 0.000967 -0.005761 0.036162 26 H 0.000000 0.000000 -0.000000 -0.004439 0.042937 -0.042874 27 H 0.000000 -0.000000 -0.000001 -0.000026 -0.078590 0.432592 28 H -0.000000 0.000000 -0.000001 0.407174 -0.083769 0.012216 29 H 0.000000 -0.000000 0.000017 0.009753 -0.000725 0.010639 30 H 0.000000 -0.000000 -0.000008 -0.027669 -0.079805 0.065774 19 20 21 22 23 24 1 C -0.102429 0.022136 -0.134342 0.237799 0.004572 0.000389 2 C 0.003685 -0.003084 0.019731 -0.042098 0.000881 -0.000011 3 N 0.032962 -0.004677 0.003085 0.003965 -0.000212 0.000013 4 O -0.016634 0.005181 -0.015180 -0.095117 -0.000345 0.000001 5 C -0.041300 0.003727 -0.006608 0.088806 0.000464 -0.000000 6 C -0.027501 0.002764 -0.001949 -0.020677 0.000047 0.000001 7 C 0.011322 -0.000134 -0.000146 -0.005817 -0.000001 0.000000 8 C -0.000419 0.000093 0.000031 -0.000862 0.000000 -0.000000 9 C 0.007821 -0.000963 0.001492 -0.002262 -0.000014 -0.000000 10 C 0.046033 -0.004063 0.005412 -0.026127 -0.000160 -0.000000 11 H -0.000551 -0.000004 -0.000053 -0.000187 0.000000 -0.000000 12 H 0.000017 0.000000 -0.000000 -0.000010 -0.000000 0.000000 13 H -0.000001 0.000000 -0.000000 0.000001 0.000000 -0.000000 14 H -0.000008 -0.000000 -0.000000 0.000002 -0.000000 -0.000000 15 H -0.000046 0.000004 -0.000014 -0.000075 0.000000 -0.000000 16 C 0.116786 -0.042588 -0.283289 0.025618 0.000510 0.002994 17 C 0.055352 -0.524239 0.624861 -0.884748 -0.101185 0.014136 18 C -0.298590 0.304611 -0.268339 -0.968854 -0.012162 -0.008128 19 C 6.583797 0.111300 0.442206 -0.905444 -0.006102 0.021303 20 C 0.111300 5.277372 0.213445 0.372920 0.026581 -0.065467 21 C 0.442206 0.213445 5.948804 -0.674534 -0.049327 0.407870 22 C -0.905444 0.372920 -0.674534 8.548984 0.464186 -0.037655 23 H -0.006102 0.026581 -0.049327 0.464186 0.588735 -0.006418 24 H 0.021303 -0.065467 0.407870 -0.037655 -0.006418 0.593206 25 H -0.080157 0.433482 -0.075403 0.026826 -0.000422 -0.005676 26 H 0.405902 -0.081315 0.024533 -0.009162 0.000104 -0.000431 27 H -0.062479 0.027115 -0.008920 0.020679 -0.000484 0.000114 28 H -0.008161 0.002405 0.008099 0.005524 0.007794 -0.000050 29 H 0.005281 -0.000055 0.000316 -0.005712 -0.000064 -0.000001 30 H 0.011877 -0.000408 0.002221 -0.025165 0.000081 0.000001 25 26 27 28 29 30 1 C -0.000119 -0.000507 -0.013396 -0.025231 0.367837 0.412938 2 C -0.000072 0.000331 -0.005499 0.012399 -0.013471 -0.090039 3 N 0.000009 0.000020 0.001643 -0.006882 -0.000364 -0.001470 4 O -0.000003 -0.000005 -0.000515 -0.008914 0.002859 0.005074 5 C -0.000040 -0.000257 0.007443 0.005824 -0.045425 0.075054 6 C -0.000006 -0.000055 0.001785 0.001845 -0.008813 0.016133 7 C -0.000000 -0.000002 0.000875 -0.000086 0.002158 0.001855 8 C -0.000000 0.000002 -0.000156 -0.000009 -0.000295 -0.000034 9 C 0.000001 -0.000003 -0.000447 -0.000586 0.013955 -0.010598 10 C 0.000004 0.000103 -0.003470 -0.005048 0.031830 -0.011668 11 H 0.000000 -0.000000 -0.000043 0.000008 0.000365 -0.000751 12 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.000027 13 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000001 -0.000001 0.000017 -0.000008 16 C 0.000967 -0.004439 -0.000026 0.407174 0.009753 -0.027669 17 C -0.005761 0.042937 -0.078590 -0.083769 -0.000725 -0.079805 18 C 0.036162 -0.042874 0.432592 0.012216 0.010639 0.065774 19 C -0.080157 0.405902 -0.062479 -0.008161 0.005281 0.011877 20 C 0.433482 -0.081315 0.027115 0.002405 -0.000055 -0.000408 21 C -0.075403 0.024533 -0.008920 0.008099 0.000316 0.002221 22 C 0.026826 -0.009162 0.020679 0.005524 -0.005712 -0.025165 23 H -0.000422 0.000104 -0.000484 0.007794 -0.000064 0.000081 24 H -0.005676 -0.000431 0.000114 -0.000050 -0.000001 0.000001 25 H 0.592673 -0.005559 -0.000473 -0.000004 -0.000000 -0.000001 26 H -0.005559 0.594310 -0.006264 0.000030 -0.000002 0.000068 27 H -0.000473 -0.006264 0.603484 -0.000168 0.000155 0.003712 28 H -0.000004 0.000030 -0.000168 0.582724 -0.011277 0.007921 29 H -0.000000 -0.000002 0.000155 -0.011277 0.565323 -0.042883 30 H -0.000001 0.000068 0.003712 0.007921 -0.042883 0.578693 Mulliken charges: 1 1 C -0.184325 2 C -0.646232 3 N -0.109464 4 O -0.068290 5 C 1.584647 6 C 0.176609 7 C -0.254678 8 C -0.042307 9 C -0.393777 10 C -0.778528 11 H 0.102604 12 H 0.089516 13 H 0.089940 14 H 0.090993 15 H 0.103214 16 C -0.385963 17 C 1.159406 18 C -0.614667 19 C -0.305821 20 C -0.076141 21 C -0.184003 22 C -0.090806 23 H 0.082941 24 H 0.083808 25 H 0.083572 26 H 0.082537 27 H 0.081333 28 H 0.096223 29 H 0.118588 30 H 0.109072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043335 2 C -0.646232 3 N -0.109464 4 O -0.068290 5 C 1.584647 6 C 0.279823 7 C -0.163685 8 C 0.047633 9 C -0.304261 10 C -0.675925 16 C -0.289741 17 C 1.159406 18 C -0.533334 19 C -0.223284 20 C 0.007431 21 C -0.100195 22 C -0.007865 Electronic spatial extent (au): = 5491.9365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0721 Y= -1.8736 Z= 1.0799 Tot= 2.9950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.8347 YY= -101.6755 ZZ= -97.9495 XY= -2.8973 XZ= 0.1091 YZ= 3.8364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9852 YY= -6.8556 ZZ= -3.1296 XY= -2.8973 XZ= 0.1091 YZ= 3.8364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1954 YYY= -0.6605 ZZZ= -5.6875 XYY= -11.0752 XXY= -14.6021 XXZ= -24.2329 XZZ= 26.4901 YZZ= 2.8519 YYZ= 4.4545 XYZ= -20.1012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5748.6970 YYYY= -811.3442 ZZZZ= -607.6363 XXXY= -181.2804 XXXZ= 34.8470 YYYX= 15.2542 YYYZ= 24.7754 ZZZX= -5.5917 ZZZY= -13.7160 XXYY= -1166.5261 XXZZ= -1132.2713 YYZZ= -234.7679 XXYZ= 20.8940 YYXZ= 18.8005 ZZXY= -8.2728 N-N= 1.043086265541D+03 E-N=-3.735813380223D+03 KE= 7.065099381805D+02 B after Tr= 0.015100 0.005305 0.018336 Rot= 0.999990 -0.003392 0.001114 0.002786 Ang= -0.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,2,B4,3,A3,4,D2,0 C,5,B5,2,A4,3,D3,0 C,6,B6,5,A5,2,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 H,10,B10,9,A9,8,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,6,A12,5,D11,0 H,6,B14,5,A13,2,D12,0 C,1,B15,4,A14,3,D13,0 C,16,B16,1,A15,4,D14,0 C,17,B17,16,A16,1,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,16,D24,0 H,16,B27,1,A26,17,D25,0 H,1,B28,16,A27,17,D26,0 H,1,B29,16,A28,17,D27,0 Variables: B1=2.17425495 B2=1.21009044 B3=1.22483733 B4=1.44343711 B5=1.40578116 B6=1.38566516 B7=1.39343103 B8=1.3899706 B9=1.38946854 B10=1.08147226 B11=1.08332462 B12=1.08312091 B13=1.08348785 B14=1.08234957 B15=1.37200807 B16=1.46213422 B17=1.4031124 B18=1.38699003 B19=1.39314257 B20=1.39125593 B21=1.38799308 B22=1.08429064 B23=1.0836453 B24=1.08339512 B25=1.08377754 B26=1.08313907 B27=1.08290497 B28=1.08273385 B29=1.08305505 A1=101.37044423 A2=142.49170152 A3=138.86056402 A4=120.04086801 A5=120.23798199 A6=120.47719561 A7=119.58429601 A8=120.40537481 A9=119.77994608 A10=120.10845022 A11=120.17987587 A12=119.43999005 A13=119.2552987 A14=56.3199278 A15=125.9763178 A16=123.00049981 A17=120.881859 A18=120.40185549 A19=119.46237295 A20=120.10552449 A21=119.76470506 A22=120.10512202 A23=120.22916043 A24=119.65696074 A25=120.00860312 A26=118.19013021 A27=118.6540293 A28=120.34704231 D1=-1.51186489 D2=176.37464236 D3=-11.99808093 D4=179.82105046 D5=0.33383942 D6=-0.13592569 D7=-0.06633902 D8=-179.62538184 D9=-179.91657003 D10=179.8330858 D11=-179.84652411 D12=-0.04659352 D13=-168.53255273 D14=103.53358653 D15=-10.72389316 D16=179.15140608 D17=-0.07143468 D18=0.25919629 D19=-0.044389 D20=179.39362172 D21=179.69287835 D22=179.98347989 D23=179.7220327 D24=-1.54578749 D25=172.07187972 D26=-163.52441034 D27=-9.68818928 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\07- Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom =Connectivity FREQ\\C15H13ON 3,5-diphenyl-isoxazoline TS\\0,1\C,-0.011 6425397,0.0011575135,0.0104666255\C,0.011544002,0.0440262743,2.1841752 593\N,1.2000721096,0.0746419408,2.409524947\O,2.2939549072,0.068356124 5,1.8585191342\C,-1.2324971989,-0.0042261677,2.9146161326\C,-1.2290208 008,-0.2803613123,4.2930057569\C,-2.4205804085,-0.3240168312,4.9989433 219\C,-3.6342584919,-0.1021392043,4.3513278011\C,-3.6452695801,0.16739 55047,2.9877853278\C,-2.4558684832,0.2176214588,2.271248377\H,-2.47573 71003,0.4341704915,1.2118645914\H,-4.5838906914,0.3425362249,2.4760154 796\H,-4.5630145926,-0.1400740085,4.9073169845\H,-2.4026592124,-0.5355 301823,6.0614341979\H,-0.2862790602,-0.4558140641,4.7949369522\C,1.283 6712291,-0.2263665139,-0.3804313322\C,1.8748413382,-1.5302987749,-0.67 72731048\C,1.233965376,-2.7440607418,-0.3860956606\C,1.8280752921,-3.9 566906733,-0.702802777\C,3.0767060696,-3.9901958793,-1.3197669585\C,3. 727864668,-2.7959560667,-1.6119600582\C,3.1347321958,-1.5828907849,-1. 2907260766\H,3.6515065605,-0.6557085698,-1.5120032357\H,4.7016341216,- 2.8099694209,-2.0872113743\H,3.5383174118,-4.93898056,-1.5656685226\H, 1.3173041716,-4.8824589983,-0.4648119634\H,0.2672853248,-2.7426542225, 0.1024920453\H,1.906345437,0.6291942251,-0.6105961101\H,-0.4059951033, 1.0070917498,-0.0594973993\H,-0.7421988945,-0.7976227347,-0.0248287248 \\Version=ES64L-G16RevC.01\State=1-A\HF=-709.4738029\RMSD=6.975e-09\RM SF=2.218e-06\Dipole=-1.1693513,-0.1240223,0.0751935\Quadrupole=1.74709 85,-2.034892,0.2877935,-3.1332505,-6.444445,-1.0239259\PG=C01 [X(C15H1 3N1O1)]\\@ The archive entry for this job was punched. LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 12 hours 3 minutes 58.8 seconds. Elapsed time: 0 days 12 hours 8 minutes 0.4 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 7 22:24:10 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" ------------------------------------ C15H13ON 3,5-diphenyl-isoxazoline TS ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0116425397,0.0011575135,0.0104666255 C,0,0.011544002,0.0440262743,2.1841752593 N,0,1.2000721096,0.0746419408,2.409524947 O,0,2.2939549072,0.0683561245,1.8585191342 C,0,-1.2324971989,-0.0042261677,2.9146161326 C,0,-1.2290208008,-0.2803613123,4.2930057569 C,0,-2.4205804085,-0.3240168312,4.9989433219 C,0,-3.6342584919,-0.1021392043,4.3513278011 C,0,-3.6452695801,0.1673955047,2.9877853278 C,0,-2.4558684832,0.2176214588,2.271248377 H,0,-2.4757371003,0.4341704915,1.2118645914 H,0,-4.5838906914,0.3425362249,2.4760154796 H,0,-4.5630145926,-0.1400740085,4.9073169845 H,0,-2.4026592124,-0.5355301823,6.0614341979 H,0,-0.2862790602,-0.4558140641,4.7949369522 C,0,1.2836712291,-0.2263665139,-0.3804313322 C,0,1.8748413382,-1.5302987749,-0.6772731048 C,0,1.233965376,-2.7440607418,-0.3860956606 C,0,1.8280752921,-3.9566906733,-0.702802777 C,0,3.0767060696,-3.9901958793,-1.3197669585 C,0,3.727864668,-2.7959560667,-1.6119600582 C,0,3.1347321958,-1.5828907849,-1.2907260766 H,0,3.6515065605,-0.6557085698,-1.5120032357 H,0,4.7016341216,-2.8099694209,-2.0872113743 H,0,3.5383174118,-4.93898056,-1.5656685226 H,0,1.3173041716,-4.8824589983,-0.4648119634 H,0,0.2672853248,-2.7426542225,0.1024920453 H,0,1.906345437,0.6291942251,-0.6105961101 H,0,-0.4059951033,1.0070917498,-0.0594973993 H,0,-0.7421988945,-0.7976227347,-0.0248287248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1743 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.372 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0831 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2101 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4434 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.2248 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4058 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.3999 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3857 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.0823 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3934 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.39 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3895 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4621 calculate D2E/DX2 analytically ! ! R20 R(16,28) 1.0829 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4031 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.4023 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.387 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0831 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3931 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0838 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3913 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0834 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.388 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0836 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 106.1432 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 92.8756 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 93.1136 calculate D2E/DX2 analytically ! ! A4 A(16,1,29) 118.654 calculate D2E/DX2 analytically ! ! A5 A(16,1,30) 120.347 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 115.9399 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.3704 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 119.74 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 138.8606 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 142.4917 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 120.0409 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 121.0179 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 118.941 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 120.238 calculate D2E/DX2 analytically ! ! A15 A(5,6,15) 119.2553 calculate D2E/DX2 analytically ! ! A16 A(7,6,15) 120.5066 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 120.4772 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 119.44 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 120.0826 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 119.5843 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 120.1799 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 120.2358 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 120.4054 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 120.1085 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.486 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 120.3533 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 119.8661 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.7799 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 125.9763 calculate D2E/DX2 analytically ! ! A30 A(1,16,28) 118.1901 calculate D2E/DX2 analytically ! ! A31 A(17,16,28) 115.4004 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.0005 calculate D2E/DX2 analytically ! ! A33 A(16,17,22) 119.0467 calculate D2E/DX2 analytically ! ! A34 A(18,17,22) 117.9507 calculate D2E/DX2 analytically ! ! A35 A(17,18,19) 120.8819 calculate D2E/DX2 analytically ! ! A36 A(17,18,27) 120.0086 calculate D2E/DX2 analytically ! ! A37 A(19,18,27) 119.1059 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 120.4019 calculate D2E/DX2 analytically ! ! A39 A(18,19,26) 119.657 calculate D2E/DX2 analytically ! ! A40 A(20,19,26) 119.9409 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.4624 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 120.2292 calculate D2E/DX2 analytically ! ! A43 A(21,20,25) 120.3079 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 120.1055 calculate D2E/DX2 analytically ! ! A45 A(20,21,24) 120.1051 calculate D2E/DX2 analytically ! ! A46 A(22,21,24) 119.7888 calculate D2E/DX2 analytically ! ! A47 A(17,22,21) 121.1955 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 119.0393 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 119.7647 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 10.8632 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,5) -167.5355 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) -110.0923 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,5) 71.5089 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) 133.7171 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,5) -44.6817 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 93.9025 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,28) -94.0256 calculate D2E/DX2 analytically ! ! D9 D(29,1,16,17) -163.5244 calculate D2E/DX2 analytically ! ! D10 D(29,1,16,28) 8.5475 calculate D2E/DX2 analytically ! ! D11 D(30,1,16,17) -9.6882 calculate D2E/DX2 analytically ! ! D12 D(30,1,16,28) 162.3837 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -1.5119 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 176.3746 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) 165.6154 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,10) -14.2343 calculate D2E/DX2 analytically ! ! D17 D(3,2,5,6) -11.9981 calculate D2E/DX2 analytically ! ! D18 D(3,2,5,10) 168.1521 calculate D2E/DX2 analytically ! ! D19 D(2,5,6,7) 179.8211 calculate D2E/DX2 analytically ! ! D20 D(2,5,6,15) -0.0466 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,7) -0.3261 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,15) 179.8063 calculate D2E/DX2 analytically ! ! D23 D(2,5,10,9) 179.9767 calculate D2E/DX2 analytically ! ! D24 D(2,5,10,11) -0.3286 calculate D2E/DX2 analytically ! ! D25 D(6,5,10,9) 0.1253 calculate D2E/DX2 analytically ! ! D26 D(6,5,10,11) 179.82 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.3338 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,14) -179.8465 calculate D2E/DX2 analytically ! ! D29 D(15,6,7,8) -179.8002 calculate D2E/DX2 analytically ! ! D30 D(15,6,7,14) 0.0194 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.1359 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,13) 179.8331 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,9) -179.9544 calculate D2E/DX2 analytically ! ! D34 D(14,7,8,13) 0.0146 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -0.0663 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,12) -179.9166 calculate D2E/DX2 analytically ! ! D37 D(13,8,9,10) 179.9647 calculate D2E/DX2 analytically ! ! D38 D(13,8,9,12) 0.1144 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,5) 0.0696 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,11) -179.6254 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,5) 179.9208 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,11) 0.2258 calculate D2E/DX2 analytically ! ! D43 D(1,16,17,18) -10.7239 calculate D2E/DX2 analytically ! ! D44 D(1,16,17,22) 168.7442 calculate D2E/DX2 analytically ! ! D45 D(28,16,17,18) 177.0104 calculate D2E/DX2 analytically ! ! D46 D(28,16,17,22) -3.5215 calculate D2E/DX2 analytically ! ! D47 D(16,17,18,19) 179.1514 calculate D2E/DX2 analytically ! ! D48 D(16,17,18,27) -1.5458 calculate D2E/DX2 analytically ! ! D49 D(22,17,18,19) -0.3222 calculate D2E/DX2 analytically ! ! D50 D(22,17,18,27) 178.9806 calculate D2E/DX2 analytically ! ! D51 D(16,17,22,21) -178.9552 calculate D2E/DX2 analytically ! ! D52 D(16,17,22,23) 1.2867 calculate D2E/DX2 analytically ! ! D53 D(18,17,22,21) 0.5398 calculate D2E/DX2 analytically ! ! D54 D(18,17,22,23) -179.2183 calculate D2E/DX2 analytically ! ! D55 D(17,18,19,20) -0.0714 calculate D2E/DX2 analytically ! ! D56 D(17,18,19,26) 179.722 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,20) -179.3804 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,26) 0.413 calculate D2E/DX2 analytically ! ! D59 D(18,19,20,21) 0.2592 calculate D2E/DX2 analytically ! ! D60 D(18,19,20,25) 179.9835 calculate D2E/DX2 analytically ! ! D61 D(26,19,20,21) -179.5337 calculate D2E/DX2 analytically ! ! D62 D(26,19,20,25) 0.1906 calculate D2E/DX2 analytically ! ! D63 D(19,20,21,22) -0.0444 calculate D2E/DX2 analytically ! ! D64 D(19,20,21,24) 179.6929 calculate D2E/DX2 analytically ! ! D65 D(25,20,21,22) -179.7685 calculate D2E/DX2 analytically ! ! D66 D(25,20,21,24) -0.0312 calculate D2E/DX2 analytically ! ! D67 D(20,21,22,17) -0.3627 calculate D2E/DX2 analytically ! ! D68 D(20,21,22,23) 179.3936 calculate D2E/DX2 analytically ! ! D69 D(24,21,22,17) 179.8992 calculate D2E/DX2 analytically ! ! D70 D(24,21,22,23) -0.3445 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.011643 0.001158 0.010467 2 6 0 0.011544 0.044026 2.184175 3 7 0 1.200072 0.074642 2.409525 4 8 0 2.293955 0.068356 1.858519 5 6 0 -1.232497 -0.004226 2.914616 6 6 0 -1.229021 -0.280361 4.293006 7 6 0 -2.420580 -0.324017 4.998943 8 6 0 -3.634258 -0.102139 4.351328 9 6 0 -3.645270 0.167396 2.987785 10 6 0 -2.455868 0.217621 2.271248 11 1 0 -2.475737 0.434170 1.211865 12 1 0 -4.583891 0.342536 2.476015 13 1 0 -4.563015 -0.140074 4.907317 14 1 0 -2.402659 -0.535530 6.061434 15 1 0 -0.286279 -0.455814 4.794937 16 6 0 1.283671 -0.226367 -0.380431 17 6 0 1.874841 -1.530299 -0.677273 18 6 0 1.233965 -2.744061 -0.386096 19 6 0 1.828075 -3.956691 -0.702803 20 6 0 3.076706 -3.990196 -1.319767 21 6 0 3.727865 -2.795956 -1.611960 22 6 0 3.134732 -1.582891 -1.290726 23 1 0 3.651507 -0.655709 -1.512003 24 1 0 4.701634 -2.809969 -2.087211 25 1 0 3.538317 -4.938981 -1.565669 26 1 0 1.317304 -4.882459 -0.464812 27 1 0 0.267285 -2.742654 0.102492 28 1 0 1.906345 0.629194 -0.610596 29 1 0 -0.405995 1.007092 -0.059497 30 1 0 -0.742199 -0.797623 -0.024829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174255 0.000000 3 N 2.688705 1.210090 0.000000 4 O 2.955604 2.305655 1.224837 0.000000 5 C 3.150333 1.443437 2.485705 3.681912 0.000000 6 C 4.461099 2.468075 3.094191 4.296474 1.405781 7 C 5.549200 3.738128 4.469132 5.678298 2.420378 8 C 5.654829 4.243794 5.212735 6.433263 2.800390 9 C 4.700565 3.746104 4.880607 6.046440 2.419975 10 C 3.336500 2.475044 3.661347 4.770057 1.399920 11 H 2.775359 2.698920 3.882683 4.827209 2.153416 12 H 5.205855 4.614358 5.790545 6.910950 3.397713 13 H 6.686859 5.326911 6.284762 7.507106 3.883511 14 H 6.528338 4.604063 5.166084 6.331458 3.399122 15 H 4.814084 2.674811 2.860212 3.943972 2.152874 16 C 1.372008 2.875522 2.807392 2.473951 4.151841 17 C 2.525305 3.760088 3.543934 3.026813 4.988599 18 C 3.040563 3.984223 3.970104 3.751208 4.948215 19 C 4.422429 5.257391 5.131531 4.793581 6.170478 20 C 5.219034 6.160177 5.826858 5.214024 7.237899 21 C 4.943686 6.023884 5.549992 4.722775 7.272471 22 C 3.755261 4.947333 4.492458 3.653939 6.264964 23 H 4.020951 5.234567 4.682022 3.705083 6.623661 24 H 5.875174 6.956075 6.387688 5.445224 8.252538 25 H 6.284217 7.164483 6.812192 6.192489 8.196671 26 H 5.083473 5.743901 5.731353 5.555383 6.459038 27 H 2.759488 3.487750 3.758943 3.884945 4.201949 28 H 2.111593 3.426870 3.150791 2.561506 4.762423 29 H 1.082734 2.477075 3.089496 3.442345 3.248264 30 H 1.083055 2.481169 3.234090 3.676295 3.083862 6 7 8 9 10 6 C 0.000000 7 C 1.385665 0.000000 8 C 2.412537 1.393431 0.000000 9 C 2.782507 2.405433 1.389971 0.000000 10 C 2.416743 2.781175 2.411966 1.389469 0.000000 11 H 3.399748 3.862623 3.389104 2.143098 1.081472 12 H 3.865826 3.389597 2.148566 1.083325 2.141498 13 H 3.393018 2.152267 1.083121 2.149743 3.393651 14 H 2.137727 1.083488 2.151541 3.389027 3.864657 15 H 1.082350 2.148076 3.395709 3.864842 3.395532 16 C 5.306369 6.532127 6.825761 5.982841 4.605723 17 C 5.991659 7.219778 7.594514 6.840062 5.523047 18 C 5.833533 6.943411 7.288521 6.608070 5.426593 19 C 6.915153 7.984817 8.380865 7.783703 6.679973 20 C 7.987827 9.142600 9.608088 9.001418 7.823714 21 C 8.109720 9.360444 9.849787 9.181624 7.899336 22 C 7.205344 8.485647 8.935582 8.205948 6.869085 23 H 7.593324 8.909135 9.368429 8.612116 7.237108 24 H 9.070764 10.349855 10.875396 10.212301 8.910237 25 H 8.874363 9.995023 10.481017 9.920330 8.788785 26 H 7.092242 8.037649 8.400276 7.877093 6.908956 27 H 5.085491 6.086844 6.344050 5.665809 4.569716 28 H 5.890936 7.148275 7.473542 6.631895 5.244362 29 H 4.612937 5.605196 5.577406 4.525917 3.202752 30 H 4.375871 5.317852 5.291356 4.293591 3.039631 11 12 13 14 15 11 H 0.000000 12 H 2.459835 0.000000 13 H 4.282856 2.478825 0.000000 14 H 4.946108 4.287657 2.481030 0.000000 15 H 4.292343 4.948154 4.289847 2.467678 0.000000 16 C 4.135803 6.550666 7.883620 7.428475 5.413116 17 C 5.133762 7.427379 8.635182 8.043429 5.980806 18 C 5.139701 7.180962 8.270788 7.724849 5.864326 19 C 6.439597 8.348745 9.321268 8.680919 6.852136 20 C 7.537493 9.584637 10.581368 9.820402 7.822476 21 C 7.542704 9.779926 10.876275 10.078384 7.914414 22 C 6.465977 8.801861 9.987631 9.263581 7.071698 23 H 6.793409 9.204486 10.438003 9.696614 7.437984 24 H 8.539497 10.815836 11.911569 11.047374 8.819597 25 H 8.529613 10.497614 11.426313 10.623478 8.670849 26 H 6.742771 8.412677 9.269743 8.679044 7.059152 27 H 4.341324 6.219801 7.293255 6.892677 5.249296 28 H 4.749952 7.192531 8.537667 8.027459 5.933349 29 H 2.495683 4.932066 6.577693 6.620586 5.071485 30 H 2.460057 4.723641 6.273521 6.314144 4.853333 16 17 18 19 20 16 C 0.000000 17 C 1.462134 0.000000 18 C 2.518191 1.403112 0.000000 19 C 3.783598 2.426977 1.386990 0.000000 20 C 4.273609 2.812183 2.412527 1.393143 0.000000 21 C 3.754136 2.430889 2.779383 2.404802 1.391256 22 C 2.468850 1.402289 2.404077 2.772712 2.408179 23 H 2.659217 2.149005 3.387239 3.856966 3.389123 24 H 4.612003 3.408261 3.863012 3.389528 2.149953 25 H 5.356953 3.895576 3.393980 2.152756 1.083395 26 H 4.656978 3.404844 2.141469 1.083778 2.150018 27 H 2.756440 2.159184 1.083139 2.135053 3.387038 28 H 1.082905 2.160752 3.446933 4.587480 4.817824 29 H 2.116457 3.467306 4.106980 5.481245 6.220158 30 H 2.134698 2.794888 2.797206 4.128640 5.143289 21 22 23 24 25 21 C 0.000000 22 C 1.387993 0.000000 23 H 2.143941 1.084291 0.000000 24 H 1.083645 2.143663 2.464644 0.000000 25 H 2.151889 3.391432 4.285103 2.481532 0.000000 26 H 3.388251 3.856466 4.940701 4.287316 2.479512 27 H 3.862356 3.392397 4.291257 4.945986 4.278582 28 H 4.006534 2.620082 2.347147 4.671389 5.880482 29 H 5.827702 4.556389 4.619307 6.690998 7.292594 30 H 5.147212 4.153280 4.640741 6.159406 6.152061 26 27 28 29 30 26 H 0.000000 27 H 2.450130 0.000000 28 H 5.544957 3.816330 0.000000 29 H 6.149866 3.813154 2.406956 0.000000 30 H 4.595762 2.195089 3.064917 1.836091 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 -0.245327 0.426295 1.566015 2 6 0 1.133044 0.832510 -0.065692 3 7 0 0.463316 1.553616 -0.769816 4 8 0 -0.646280 2.064143 -0.861388 5 6 0 2.441865 0.223824 -0.065734 6 6 0 3.219802 0.227764 -1.236640 7 6 0 4.478292 -0.352114 -1.240251 8 6 0 4.983891 -0.950821 -0.088049 9 6 0 4.218336 -0.961874 1.072047 10 6 0 2.956864 -0.379581 1.087719 11 1 0 2.372360 -0.388620 1.997584 12 1 0 4.603632 -1.423803 1.973025 13 1 0 5.967126 -1.405044 -0.097025 14 1 0 5.067842 -0.339536 -2.149216 15 1 0 2.825300 0.690100 -2.132236 16 6 0 -1.468596 0.894434 1.157526 17 6 0 -2.513110 0.109618 0.501101 18 6 0 -2.300101 -1.187800 0.011143 19 6 0 -3.327988 -1.899783 -0.589081 20 6 0 -4.595962 -1.336534 -0.714933 21 6 0 -4.823425 -0.049508 -0.238051 22 6 0 -3.793192 0.664119 0.358507 23 1 0 -3.974028 1.670484 0.719359 24 1 0 -5.804385 0.400609 -0.335006 25 1 0 -5.396759 -1.895083 -1.184500 26 1 0 -3.140217 -2.898910 -0.964660 27 1 0 -1.319905 -1.642070 0.088883 28 1 0 -1.752958 1.899626 1.442849 29 1 0 0.327962 1.016675 2.269651 30 1 0 -0.035290 -0.636163 1.557329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1507376 0.2063590 0.1992192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1043.0862655407 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.31D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 8.19D-07 NBFU= 536 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128176/Gau-154198.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -709.473802872 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 536 NBasis= 537 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 536 NOA= 59 NOB= 59 NVA= 477 NVB= 477 **** Warning!!: The largest alpha MO coefficient is 0.19944226D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.03D-14 1.08D-09 XBig12= 4.76D+02 1.07D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.03D-14 1.08D-09 XBig12= 1.25D+02 2.33D+00. 90 vectors produced by pass 2 Test12= 3.03D-14 1.08D-09 XBig12= 1.74D+00 1.47D-01. 90 vectors produced by pass 3 Test12= 3.03D-14 1.08D-09 XBig12= 1.06D-02 9.14D-03. 90 vectors produced by pass 4 Test12= 3.03D-14 1.08D-09 XBig12= 3.20D-05 5.07D-04. 87 vectors produced by pass 5 Test12= 3.03D-14 1.08D-09 XBig12= 6.08D-08 2.27D-05. 40 vectors produced by pass 6 Test12= 3.03D-14 1.08D-09 XBig12= 8.09D-11 6.59D-07. 4 vectors produced by pass 7 Test12= 3.03D-14 1.08D-09 XBig12= 9.73D-14 2.55D-08. 1 vectors produced by pass 8 Test12= 3.03D-14 1.08D-09 XBig12= 1.35D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 582 with 93 vectors. Isotropic polarizability for W= 0.000000 217.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16104 -14.42346 -10.23604 -10.21983 -10.19504 Alpha occ. eigenvalues -- -10.19444 -10.19259 -10.19191 -10.19153 -10.19060 Alpha occ. eigenvalues -- -10.18625 -10.18342 -10.17619 -10.17563 -10.17538 Alpha occ. eigenvalues -- -10.17504 -10.17458 -1.13820 -0.89961 -0.86878 Alpha occ. eigenvalues -- -0.86587 -0.79892 -0.77775 -0.76906 -0.75203 Alpha occ. eigenvalues -- -0.73369 -0.64960 -0.63642 -0.62615 -0.60983 Alpha occ. eigenvalues -- -0.57176 -0.56450 -0.53117 -0.52055 -0.50006 Alpha occ. eigenvalues -- -0.48841 -0.48371 -0.46792 -0.46554 -0.45790 Alpha occ. eigenvalues -- -0.45198 -0.44548 -0.44237 -0.42542 -0.41806 Alpha occ. eigenvalues -- -0.39588 -0.38295 -0.38085 -0.37819 -0.36817 Alpha occ. eigenvalues -- -0.35323 -0.34494 -0.31031 -0.30572 -0.28099 Alpha occ. eigenvalues -- -0.27656 -0.25941 -0.23518 -0.22024 Alpha virt. eigenvalues -- -0.07544 -0.05468 -0.03191 -0.01677 -0.01314 Alpha virt. eigenvalues -- -0.00253 0.00580 0.01282 0.01811 0.02086 Alpha virt. eigenvalues -- 0.03153 0.03488 0.03770 0.04349 0.04598 Alpha virt. eigenvalues -- 0.04767 0.05428 0.05472 0.06379 0.06757 Alpha virt. eigenvalues -- 0.07074 0.07240 0.07525 0.08287 0.08959 Alpha virt. eigenvalues -- 0.09204 0.10065 0.10198 0.11007 0.11357 Alpha virt. eigenvalues -- 0.12066 0.12584 0.12942 0.13170 0.13460 Alpha virt. eigenvalues -- 0.13646 0.14027 0.14431 0.14676 0.14862 Alpha virt. eigenvalues -- 0.15363 0.15962 0.16068 0.16262 0.16561 Alpha virt. eigenvalues -- 0.17018 0.17799 0.18323 0.18403 0.18858 Alpha virt. eigenvalues -- 0.18951 0.19329 0.19696 0.20029 0.20103 Alpha virt. eigenvalues -- 0.20382 0.20836 0.21054 0.21198 0.21519 Alpha virt. eigenvalues -- 0.21823 0.21956 0.22395 0.22663 0.23111 Alpha virt. eigenvalues -- 0.23257 0.23437 0.23894 0.24208 0.24880 Alpha virt. eigenvalues -- 0.25081 0.25948 0.26267 0.26586 0.26864 Alpha virt. eigenvalues -- 0.27728 0.27742 0.27972 0.28752 0.28836 Alpha virt. eigenvalues -- 0.29394 0.30076 0.30695 0.31029 0.31102 Alpha virt. eigenvalues -- 0.31529 0.31997 0.32339 0.32600 0.33226 Alpha virt. eigenvalues -- 0.33738 0.34096 0.34631 0.36089 0.36860 Alpha virt. eigenvalues -- 0.37692 0.38852 0.39782 0.40713 0.42068 Alpha virt. eigenvalues -- 0.44301 0.47130 0.47730 0.48134 0.48923 Alpha virt. eigenvalues -- 0.49521 0.49832 0.50272 0.50358 0.50859 Alpha virt. eigenvalues -- 0.51565 0.51733 0.51952 0.52331 0.52404 Alpha virt. eigenvalues -- 0.53195 0.53812 0.53987 0.54310 0.54882 Alpha virt. eigenvalues -- 0.55067 0.55277 0.56937 0.58079 0.58626 Alpha virt. eigenvalues -- 0.59151 0.60428 0.60772 0.61444 0.61852 Alpha virt. eigenvalues -- 0.62327 0.62545 0.62921 0.63347 0.63874 Alpha virt. eigenvalues -- 0.64176 0.64451 0.64880 0.65489 0.66054 Alpha virt. eigenvalues -- 0.66708 0.67527 0.67710 0.68570 0.68885 Alpha virt. eigenvalues -- 0.69081 0.69903 0.70331 0.70930 0.71317 Alpha virt. eigenvalues -- 0.71838 0.72312 0.72701 0.73838 0.74638 Alpha virt. eigenvalues -- 0.75173 0.75688 0.76869 0.77469 0.77704 Alpha virt. eigenvalues -- 0.78250 0.78528 0.79152 0.79409 0.79922 Alpha virt. eigenvalues -- 0.80441 0.81261 0.81595 0.81777 0.82070 Alpha virt. eigenvalues -- 0.82251 0.82406 0.83275 0.83607 0.84546 Alpha virt. eigenvalues -- 0.84805 0.85267 0.86619 0.87137 0.87527 Alpha virt. eigenvalues -- 0.88563 0.89131 0.89669 0.90940 0.91892 Alpha virt. eigenvalues -- 0.92583 0.93826 0.94961 0.96976 0.98289 Alpha virt. eigenvalues -- 0.99659 0.99998 1.01203 1.02380 1.03072 Alpha virt. eigenvalues -- 1.06665 1.07671 1.09442 1.10910 1.11409 Alpha virt. eigenvalues -- 1.12551 1.13012 1.14438 1.15716 1.16310 Alpha virt. eigenvalues -- 1.17344 1.18190 1.18973 1.19265 1.20770 Alpha virt. eigenvalues -- 1.22235 1.22483 1.23021 1.23727 1.24546 Alpha virt. eigenvalues -- 1.25831 1.26192 1.28089 1.28625 1.29587 Alpha virt. eigenvalues -- 1.30664 1.31390 1.32309 1.32620 1.32981 Alpha virt. eigenvalues -- 1.33899 1.34115 1.34669 1.35318 1.36960 Alpha virt. eigenvalues -- 1.37056 1.37818 1.38677 1.38983 1.41278 Alpha virt. eigenvalues -- 1.41921 1.44069 1.45041 1.47337 1.48099 Alpha virt. eigenvalues -- 1.48766 1.50420 1.51204 1.51609 1.53142 Alpha virt. eigenvalues -- 1.54137 1.54920 1.55799 1.58160 1.59330 Alpha virt. eigenvalues -- 1.59999 1.61052 1.61784 1.63466 1.63744 Alpha virt. eigenvalues -- 1.66003 1.66348 1.68226 1.71187 1.72204 Alpha virt. eigenvalues -- 1.73407 1.75807 1.76796 1.76977 1.77985 Alpha virt. eigenvalues -- 1.78864 1.79799 1.82869 1.86193 1.88348 Alpha virt. eigenvalues -- 1.91172 1.93494 1.94461 1.95143 1.97285 Alpha virt. eigenvalues -- 1.98935 2.00985 2.01944 2.02686 2.09740 Alpha virt. eigenvalues -- 2.11094 2.16516 2.17674 2.19187 2.20811 Alpha virt. eigenvalues -- 2.22674 2.24943 2.25982 2.29030 2.31033 Alpha virt. eigenvalues -- 2.32927 2.33471 2.34263 2.34861 2.37159 Alpha virt. eigenvalues -- 2.45655 2.48706 2.55516 2.57376 2.60089 Alpha virt. eigenvalues -- 2.62321 2.62988 2.64231 2.64878 2.65830 Alpha virt. eigenvalues -- 2.66034 2.66728 2.67279 2.71048 2.73366 Alpha virt. eigenvalues -- 2.73592 2.74243 2.75599 2.75976 2.76527 Alpha virt. eigenvalues -- 2.77450 2.78068 2.79540 2.80299 2.82721 Alpha virt. eigenvalues -- 2.82973 2.84360 2.84511 2.84697 2.85424 Alpha virt. eigenvalues -- 2.87614 2.88866 2.89489 2.92939 2.96555 Alpha virt. eigenvalues -- 2.97989 2.98738 2.99389 3.02896 3.05243 Alpha virt. eigenvalues -- 3.06838 3.08636 3.09189 3.09521 3.10454 Alpha virt. eigenvalues -- 3.11096 3.11686 3.13267 3.14554 3.15423 Alpha virt. eigenvalues -- 3.16424 3.17438 3.20059 3.20283 3.22632 Alpha virt. eigenvalues -- 3.25137 3.26046 3.27096 3.27784 3.28011 Alpha virt. eigenvalues -- 3.28787 3.29611 3.30274 3.30692 3.31226 Alpha virt. eigenvalues -- 3.32302 3.33299 3.34066 3.34398 3.36153 Alpha virt. eigenvalues -- 3.37677 3.38748 3.40487 3.41035 3.42228 Alpha virt. eigenvalues -- 3.43956 3.44497 3.45912 3.46079 3.48710 Alpha virt. eigenvalues -- 3.49971 3.50754 3.52189 3.53817 3.54788 Alpha virt. eigenvalues -- 3.55314 3.56233 3.56921 3.57534 3.58304 Alpha virt. eigenvalues -- 3.59230 3.59936 3.60182 3.61587 3.62045 Alpha virt. eigenvalues -- 3.63132 3.64156 3.64653 3.66681 3.67414 Alpha virt. eigenvalues -- 3.68191 3.70145 3.71357 3.72482 3.73848 Alpha virt. eigenvalues -- 3.74901 3.75233 3.75282 3.76431 3.76527 Alpha virt. eigenvalues -- 3.76913 3.78955 3.80277 3.85786 3.85892 Alpha virt. eigenvalues -- 3.86436 3.87718 3.90879 3.91022 3.91829 Alpha virt. eigenvalues -- 3.92563 3.93070 3.94448 3.94809 3.95477 Alpha virt. eigenvalues -- 3.97106 3.97669 3.98977 4.03335 4.04816 Alpha virt. eigenvalues -- 4.11323 4.11785 4.14128 4.14415 4.16873 Alpha virt. eigenvalues -- 4.20044 4.27208 4.28213 4.53190 4.53908 Alpha virt. eigenvalues -- 4.54816 4.57443 4.62593 4.65353 4.74517 Alpha virt. eigenvalues -- 4.78017 4.80836 4.82745 4.84242 4.92453 Alpha virt. eigenvalues -- 5.01284 5.05767 5.09899 5.11613 5.18870 Alpha virt. eigenvalues -- 5.28620 5.30033 5.32529 5.60031 6.28549 Alpha virt. eigenvalues -- 6.80419 6.90252 6.96376 7.05107 7.28337 Alpha virt. eigenvalues -- 23.67333 23.68063 23.90249 23.97578 23.99831 Alpha virt. eigenvalues -- 24.00812 24.03561 24.05952 24.07602 24.10878 Alpha virt. eigenvalues -- 24.12102 24.12783 24.15556 24.17034 24.22966 Alpha virt. eigenvalues -- 35.68500 50.00961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.911321 -0.465937 0.010420 -0.081513 0.359182 0.204037 2 C -0.465937 9.625187 0.211814 -0.058568 -3.600703 -0.439651 3 N 0.010420 0.211814 6.834938 0.193000 -0.093938 0.071431 4 O -0.081513 -0.058568 0.193000 7.873746 -0.013338 0.034048 5 C 0.359182 -3.600703 -0.093938 -0.013338 10.112652 -0.275853 6 C 0.204037 -0.439651 0.071431 0.034048 -0.275853 10.298139 7 C -0.077217 -0.137322 0.061086 -0.007389 0.082347 -1.474348 8 C 0.002781 -0.051009 -0.001317 0.000558 -0.481687 0.361523 9 C -0.184247 0.256808 -0.014900 0.006447 -0.379600 -1.226889 10 C -0.212544 1.266368 -0.170146 0.016877 -1.039731 -2.113921 11 H 0.013039 -0.008053 0.001159 -0.000478 -0.060586 0.037373 12 H 0.000911 -0.006598 0.000043 0.000003 0.034913 -0.001650 13 H -0.000020 -0.001391 0.000021 0.000000 0.001409 0.018201 14 H 0.000152 0.004649 -0.000187 -0.000012 0.007846 -0.036300 15 H 0.002413 -0.015966 0.006763 -0.000413 -0.078046 0.488870 16 C 0.372727 0.065314 -0.177700 0.179885 -0.183941 -0.207291 17 C -0.352410 0.084870 0.188639 -0.052156 -0.037298 0.073732 18 C -0.088416 0.033667 -0.039756 0.101191 -0.025961 0.048365 19 C -0.102429 0.003685 0.032962 -0.016634 -0.041300 -0.027501 20 C 0.022136 -0.003084 -0.004677 0.005181 0.003727 0.002764 21 C -0.134342 0.019731 0.003085 -0.015180 -0.006608 -0.001949 22 C 0.237799 -0.042098 0.003965 -0.095117 0.088806 -0.020677 23 H 0.004572 0.000881 -0.000212 -0.000345 0.000464 0.000047 24 H 0.000389 -0.000011 0.000013 0.000001 -0.000000 0.000001 25 H -0.000119 -0.000072 0.000009 -0.000003 -0.000040 -0.000006 26 H -0.000507 0.000331 0.000020 -0.000005 -0.000257 -0.000055 27 H -0.013396 -0.005499 0.001643 -0.000515 0.007443 0.001785 28 H -0.025231 0.012399 -0.006882 -0.008914 0.005824 0.001845 29 H 0.367837 -0.013471 -0.000364 0.002859 -0.045425 -0.008813 30 H 0.412938 -0.090039 -0.001470 0.005074 0.075054 0.016133 7 8 9 10 11 12 1 C -0.077217 0.002781 -0.184247 -0.212544 0.013039 0.000911 2 C -0.137322 -0.051009 0.256808 1.266368 -0.008053 -0.006598 3 N 0.061086 -0.001317 -0.014900 -0.170146 0.001159 0.000043 4 O -0.007389 0.000558 0.006447 0.016877 -0.000478 0.000003 5 C 0.082347 -0.481687 -0.379600 -1.039731 -0.060586 0.034913 6 C -1.474348 0.361523 -1.226889 -2.113921 0.037373 -0.001650 7 C 6.640996 0.272672 0.514732 0.071322 -0.010786 0.017734 8 C 0.272672 5.224002 0.232993 0.129885 0.027989 -0.069372 9 C 0.514732 0.232993 7.057569 -0.198819 -0.098049 0.392115 10 C 0.071322 0.129885 -0.198819 8.463844 0.439967 -0.030290 11 H -0.010786 0.027989 -0.098049 0.439967 0.570534 -0.005484 12 H 0.017734 -0.069372 0.392115 -0.030290 -0.005484 0.584440 13 H -0.065766 0.430020 -0.061246 0.016764 -0.000419 -0.005753 14 H 0.411939 -0.062396 0.017664 -0.005529 0.000096 -0.000407 15 H -0.080724 0.030482 -0.012449 0.007437 -0.000406 0.000095 16 C 0.045096 -0.008928 0.133141 0.227072 -0.011364 -0.000191 17 C -0.027536 0.002443 -0.067464 -0.140963 0.007203 -0.000172 18 C 0.007817 0.003316 0.017575 0.018088 -0.003122 0.000102 19 C 0.011322 -0.000419 0.007821 0.046033 -0.000551 0.000017 20 C -0.000134 0.000093 -0.000963 -0.004063 -0.000004 0.000000 21 C -0.000146 0.000031 0.001492 0.005412 -0.000053 -0.000000 22 C -0.005817 -0.000862 -0.002262 -0.026127 -0.000187 -0.000010 23 H -0.000001 0.000000 -0.000014 -0.000160 0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000001 0.000004 0.000000 -0.000000 26 H -0.000002 0.000002 -0.000003 0.000103 -0.000000 0.000000 27 H 0.000875 -0.000156 -0.000447 -0.003470 -0.000043 0.000000 28 H -0.000086 -0.000009 -0.000586 -0.005048 0.000008 -0.000000 29 H 0.002158 -0.000295 0.013955 0.031830 0.000365 0.000009 30 H 0.001855 -0.000034 -0.010598 -0.011668 -0.000751 0.000027 13 14 15 16 17 18 1 C -0.000020 0.000152 0.002413 0.372727 -0.352410 -0.088416 2 C -0.001391 0.004649 -0.015966 0.065314 0.084870 0.033667 3 N 0.000021 -0.000187 0.006763 -0.177700 0.188639 -0.039756 4 O 0.000000 -0.000012 -0.000413 0.179885 -0.052156 0.101191 5 C 0.001409 0.007846 -0.078046 -0.183941 -0.037298 -0.025961 6 C 0.018201 -0.036300 0.488870 -0.207291 0.073732 0.048365 7 C -0.065766 0.411939 -0.080724 0.045096 -0.027536 0.007817 8 C 0.430020 -0.062396 0.030482 -0.008928 0.002443 0.003316 9 C -0.061246 0.017664 -0.012449 0.133141 -0.067464 0.017575 10 C 0.016764 -0.005529 0.007437 0.227072 -0.140963 0.018088 11 H -0.000419 0.000096 -0.000406 -0.011364 0.007203 -0.003122 12 H -0.005753 -0.000407 0.000095 -0.000191 -0.000172 0.000102 13 H 0.584231 -0.005599 -0.000376 -0.000012 0.000004 -0.000008 14 H -0.005599 0.583174 -0.006080 -0.000007 0.000035 -0.000023 15 H -0.000376 -0.006080 0.557213 -0.002067 0.000263 -0.000102 16 C -0.000012 -0.000007 -0.002067 6.506085 -0.992814 0.235168 17 C 0.000004 0.000035 0.000263 -0.992814 7.629484 -0.453729 18 C -0.000008 -0.000023 -0.000102 0.235168 -0.453729 7.497451 19 C -0.000001 -0.000008 -0.000046 0.116786 0.055352 -0.298590 20 C 0.000000 -0.000000 0.000004 -0.042588 -0.524238 0.304610 21 C -0.000000 -0.000000 -0.000014 -0.283289 0.624861 -0.268339 22 C 0.000001 0.000002 -0.000075 0.025618 -0.884747 -0.968854 23 H 0.000000 -0.000000 0.000000 0.000510 -0.101185 -0.012162 24 H -0.000000 -0.000000 -0.000000 0.002994 0.014136 -0.008128 25 H 0.000000 -0.000000 0.000000 0.000967 -0.005761 0.036162 26 H 0.000000 0.000000 -0.000000 -0.004439 0.042937 -0.042874 27 H 0.000000 -0.000000 -0.000001 -0.000026 -0.078590 0.432592 28 H -0.000000 0.000000 -0.000001 0.407174 -0.083769 0.012216 29 H 0.000000 -0.000000 0.000017 0.009753 -0.000725 0.010639 30 H 0.000000 -0.000000 -0.000008 -0.027669 -0.079805 0.065774 19 20 21 22 23 24 1 C -0.102429 0.022136 -0.134342 0.237799 0.004572 0.000389 2 C 0.003685 -0.003084 0.019731 -0.042098 0.000881 -0.000011 3 N 0.032962 -0.004677 0.003085 0.003965 -0.000212 0.000013 4 O -0.016634 0.005181 -0.015180 -0.095117 -0.000345 0.000001 5 C -0.041300 0.003727 -0.006608 0.088806 0.000464 -0.000000 6 C -0.027501 0.002764 -0.001949 -0.020677 0.000047 0.000001 7 C 0.011322 -0.000134 -0.000146 -0.005817 -0.000001 0.000000 8 C -0.000419 0.000093 0.000031 -0.000862 0.000000 -0.000000 9 C 0.007821 -0.000963 0.001492 -0.002262 -0.000014 -0.000000 10 C 0.046033 -0.004063 0.005412 -0.026127 -0.000160 -0.000000 11 H -0.000551 -0.000004 -0.000053 -0.000187 0.000000 -0.000000 12 H 0.000017 0.000000 -0.000000 -0.000010 -0.000000 0.000000 13 H -0.000001 0.000000 -0.000000 0.000001 0.000000 -0.000000 14 H -0.000008 -0.000000 -0.000000 0.000002 -0.000000 -0.000000 15 H -0.000046 0.000004 -0.000014 -0.000075 0.000000 -0.000000 16 C 0.116786 -0.042588 -0.283289 0.025618 0.000510 0.002994 17 C 0.055352 -0.524238 0.624861 -0.884747 -0.101185 0.014136 18 C -0.298590 0.304610 -0.268339 -0.968854 -0.012162 -0.008128 19 C 6.583797 0.111300 0.442206 -0.905444 -0.006102 0.021303 20 C 0.111300 5.277372 0.213445 0.372920 0.026581 -0.065467 21 C 0.442206 0.213445 5.948804 -0.674534 -0.049327 0.407870 22 C -0.905444 0.372920 -0.674534 8.548984 0.464186 -0.037655 23 H -0.006102 0.026581 -0.049327 0.464186 0.588735 -0.006418 24 H 0.021303 -0.065467 0.407870 -0.037655 -0.006418 0.593206 25 H -0.080157 0.433482 -0.075403 0.026826 -0.000422 -0.005676 26 H 0.405902 -0.081315 0.024533 -0.009162 0.000104 -0.000431 27 H -0.062479 0.027115 -0.008920 0.020679 -0.000484 0.000114 28 H -0.008161 0.002405 0.008099 0.005524 0.007794 -0.000050 29 H 0.005281 -0.000055 0.000316 -0.005712 -0.000064 -0.000001 30 H 0.011877 -0.000408 0.002221 -0.025165 0.000081 0.000001 25 26 27 28 29 30 1 C -0.000119 -0.000507 -0.013396 -0.025231 0.367837 0.412938 2 C -0.000072 0.000331 -0.005499 0.012399 -0.013471 -0.090039 3 N 0.000009 0.000020 0.001643 -0.006882 -0.000364 -0.001470 4 O -0.000003 -0.000005 -0.000515 -0.008914 0.002859 0.005074 5 C -0.000040 -0.000257 0.007443 0.005824 -0.045425 0.075054 6 C -0.000006 -0.000055 0.001785 0.001845 -0.008813 0.016133 7 C -0.000000 -0.000002 0.000875 -0.000086 0.002158 0.001855 8 C -0.000000 0.000002 -0.000156 -0.000009 -0.000295 -0.000034 9 C 0.000001 -0.000003 -0.000447 -0.000586 0.013955 -0.010598 10 C 0.000004 0.000103 -0.003470 -0.005048 0.031830 -0.011668 11 H 0.000000 -0.000000 -0.000043 0.000008 0.000365 -0.000751 12 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.000027 13 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000001 -0.000001 0.000017 -0.000008 16 C 0.000967 -0.004439 -0.000026 0.407174 0.009753 -0.027669 17 C -0.005761 0.042937 -0.078590 -0.083769 -0.000725 -0.079805 18 C 0.036162 -0.042874 0.432592 0.012216 0.010639 0.065774 19 C -0.080157 0.405902 -0.062479 -0.008161 0.005281 0.011877 20 C 0.433482 -0.081315 0.027115 0.002405 -0.000055 -0.000408 21 C -0.075403 0.024533 -0.008920 0.008099 0.000316 0.002221 22 C 0.026826 -0.009162 0.020679 0.005524 -0.005712 -0.025165 23 H -0.000422 0.000104 -0.000484 0.007794 -0.000064 0.000081 24 H -0.005676 -0.000431 0.000114 -0.000050 -0.000001 0.000001 25 H 0.592673 -0.005559 -0.000473 -0.000004 -0.000000 -0.000001 26 H -0.005559 0.594310 -0.006264 0.000030 -0.000002 0.000068 27 H -0.000473 -0.006264 0.603484 -0.000168 0.000155 0.003712 28 H -0.000004 0.000030 -0.000168 0.582724 -0.011277 0.007921 29 H -0.000000 -0.000002 0.000155 -0.011277 0.565323 -0.042883 30 H -0.000001 0.000068 0.003712 0.007921 -0.042883 0.578693 Mulliken charges: 1 1 C -0.184325 2 C -0.646232 3 N -0.109464 4 O -0.068290 5 C 1.584647 6 C 0.176609 7 C -0.254678 8 C -0.042306 9 C -0.393777 10 C -0.778528 11 H 0.102604 12 H 0.089516 13 H 0.089940 14 H 0.090993 15 H 0.103214 16 C -0.385964 17 C 1.159406 18 C -0.614667 19 C -0.305821 20 C -0.076141 21 C -0.184003 22 C -0.090806 23 H 0.082941 24 H 0.083808 25 H 0.083572 26 H 0.082537 27 H 0.081333 28 H 0.096223 29 H 0.118588 30 H 0.109072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043335 2 C -0.646232 3 N -0.109464 4 O -0.068290 5 C 1.584647 6 C 0.279823 7 C -0.163685 8 C 0.047634 9 C -0.304261 10 C -0.675925 16 C -0.289741 17 C 1.159406 18 C -0.533334 19 C -0.223284 20 C 0.007431 21 C -0.100195 22 C -0.007865 APT charges: 1 1 C -0.341320 2 C 0.294311 3 N 0.001391 4 O -0.502062 5 C 0.233272 6 C -0.100800 7 C -0.005452 8 C -0.080457 9 C -0.001362 10 C -0.089986 11 H 0.058049 12 H 0.031201 13 H 0.035240 14 H 0.028531 15 H 0.059390 16 C 0.286306 17 C 0.034760 18 C -0.068008 19 C -0.043649 20 C -0.070992 21 C 0.002102 22 C -0.046302 23 H 0.035797 24 H 0.022151 25 H 0.029258 26 H 0.025538 27 H 0.034193 28 H 0.020892 29 H 0.053993 30 H 0.064014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.223313 2 C 0.294311 3 N 0.001391 4 O -0.502062 5 C 0.233272 6 C -0.041410 7 C 0.023079 8 C -0.045217 9 C 0.029840 10 C -0.031937 16 C 0.307198 17 C 0.034760 18 C -0.033815 19 C -0.018111 20 C -0.041734 21 C 0.024253 22 C -0.010505 Electronic spatial extent (au): = 5491.9364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0721 Y= -1.8736 Z= 1.0799 Tot= 2.9950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.8347 YY= -101.6755 ZZ= -97.9495 XY= -2.8973 XZ= 0.1091 YZ= 3.8364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9852 YY= -6.8556 ZZ= -3.1296 XY= -2.8973 XZ= 0.1091 YZ= 3.8364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1954 YYY= -0.6605 ZZZ= -5.6875 XYY= -11.0752 XXY= -14.6021 XXZ= -24.2329 XZZ= 26.4901 YZZ= 2.8519 YYZ= 4.4545 XYZ= -20.1012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5748.6956 YYYY= -811.3442 ZZZZ= -607.6363 XXXY= -181.2804 XXXZ= 34.8470 YYYX= 15.2542 YYYZ= 24.7754 ZZZX= -5.5917 ZZZY= -13.7160 XXYY= -1166.5260 XXZZ= -1132.2713 YYZZ= -234.7679 XXYZ= 20.8940 YYXZ= 18.8005 ZZXY= -8.2727 N-N= 1.043086265541D+03 E-N=-3.735813386897D+03 KE= 7.065099395946D+02 Exact polarizability: 329.220 -14.739 164.418 4.802 -2.232 159.498 Approx polarizability: 464.054 -49.800 306.366 19.483 -31.031 299.094 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -408.7124 -1.5580 -0.4460 -0.0015 0.0005 0.0012 Low frequencies --- 4.6479 16.2003 31.6045 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 86.9481046 53.1421205 26.9254862 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -408.7124 16.1981 31.5980 Red. masses -- 11.7666 4.6898 4.3371 Frc consts -- 1.1581 0.0007 0.0026 IR Inten -- 261.7060 0.3632 0.1923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 -0.09 0.48 -0.00 -0.05 -0.05 0.01 -0.15 -0.04 2 6 0.31 0.14 -0.38 0.01 -0.08 -0.06 0.02 -0.06 -0.01 3 7 -0.13 -0.02 0.15 0.01 -0.10 -0.08 0.00 -0.06 0.00 4 8 0.07 0.15 -0.26 0.01 -0.11 -0.10 -0.01 -0.09 0.01 5 6 0.12 0.00 -0.08 0.04 -0.03 -0.02 0.04 -0.01 0.00 6 6 0.11 -0.03 -0.06 0.14 0.17 0.05 -0.01 -0.13 -0.03 7 6 0.08 -0.04 -0.02 0.17 0.23 0.09 0.01 -0.07 -0.02 8 6 0.03 -0.02 0.01 0.10 0.10 0.06 0.09 0.10 0.04 9 6 0.00 -0.00 -0.00 -0.01 -0.09 -0.01 0.14 0.21 0.07 10 6 0.01 0.02 -0.03 -0.04 -0.15 -0.05 0.12 0.15 0.05 11 1 -0.04 0.06 -0.06 -0.12 -0.30 -0.11 0.15 0.24 0.08 12 1 -0.02 -0.00 0.01 -0.07 -0.18 -0.04 0.21 0.34 0.11 13 1 0.02 -0.03 0.05 0.12 0.15 0.09 0.11 0.15 0.05 14 1 0.11 -0.07 -0.00 0.25 0.37 0.14 -0.03 -0.16 -0.04 15 1 0.12 -0.02 -0.07 0.20 0.26 0.08 -0.08 -0.26 -0.07 16 6 -0.12 -0.10 0.28 0.01 -0.02 -0.05 0.02 -0.10 0.00 17 6 -0.04 -0.02 0.03 -0.03 0.00 -0.00 -0.03 -0.03 -0.01 18 6 -0.02 0.00 0.00 -0.09 -0.02 0.02 -0.08 -0.01 -0.10 19 6 -0.01 -0.00 -0.01 -0.13 0.01 0.07 -0.13 0.06 -0.11 20 6 -0.01 -0.01 -0.01 -0.12 0.05 0.09 -0.11 0.10 -0.02 21 6 -0.01 -0.01 -0.02 -0.06 0.07 0.06 -0.06 0.08 0.07 22 6 -0.02 -0.01 -0.01 -0.02 0.04 0.02 -0.02 0.01 0.07 23 1 -0.02 -0.02 0.01 0.03 0.06 -0.00 0.02 -0.01 0.15 24 1 -0.01 -0.01 -0.03 -0.05 0.10 0.08 -0.05 0.11 0.13 25 1 -0.01 -0.01 -0.01 -0.15 0.06 0.12 -0.15 0.16 -0.03 26 1 -0.00 0.00 -0.02 -0.18 -0.01 0.08 -0.17 0.08 -0.18 27 1 -0.02 -0.00 0.02 -0.10 -0.05 0.01 -0.09 -0.04 -0.16 28 1 -0.04 0.02 -0.03 0.05 -0.00 -0.06 0.05 -0.11 0.06 29 1 -0.01 0.06 0.03 0.03 -0.06 -0.07 0.02 -0.20 -0.00 30 1 -0.03 -0.01 0.04 -0.04 -0.06 -0.04 -0.01 -0.15 -0.10 4 5 6 A A A Frequencies -- 34.0036 64.2272 103.8923 Red. masses -- 3.8304 6.9218 5.0016 Frc consts -- 0.0026 0.0168 0.0318 IR Inten -- 0.1221 2.1685 0.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.01 -0.09 -0.17 -0.17 0.11 0.08 2 6 0.00 0.01 -0.04 0.09 0.15 -0.00 0.04 -0.07 0.15 3 7 0.01 0.00 -0.06 0.15 0.25 0.05 0.09 -0.06 0.10 4 8 0.02 0.01 -0.08 0.15 0.26 0.03 0.11 -0.04 0.05 5 6 -0.00 -0.00 -0.00 0.06 0.09 0.01 0.04 -0.07 0.09 6 6 0.03 -0.01 0.02 0.07 0.02 0.01 -0.04 -0.02 0.03 7 6 0.02 -0.03 0.05 0.03 -0.07 0.02 -0.02 0.04 -0.08 8 6 -0.02 -0.04 0.06 -0.02 -0.10 0.02 0.10 0.04 -0.12 9 6 -0.05 -0.04 0.04 -0.02 -0.03 0.02 0.18 -0.02 -0.07 10 6 -0.04 -0.02 0.01 0.02 0.06 0.02 0.15 -0.08 0.04 11 1 -0.07 -0.01 -0.01 0.02 0.11 0.02 0.21 -0.12 0.08 12 1 -0.08 -0.05 0.05 -0.06 -0.05 0.03 0.27 -0.02 -0.11 13 1 -0.03 -0.06 0.08 -0.06 -0.17 0.03 0.12 0.10 -0.20 14 1 0.05 -0.03 0.06 0.03 -0.12 0.02 -0.08 0.08 -0.12 15 1 0.06 0.00 0.01 0.10 0.04 0.01 -0.13 -0.02 0.07 16 6 -0.01 0.06 -0.04 0.00 -0.08 -0.14 -0.11 0.13 -0.09 17 6 -0.00 0.04 -0.02 -0.02 -0.07 -0.11 -0.08 0.09 -0.09 18 6 0.08 0.11 -0.19 -0.10 -0.11 -0.05 -0.03 0.08 -0.05 19 6 0.08 0.08 -0.15 -0.17 -0.13 0.09 -0.01 -0.01 0.02 20 6 0.01 -0.04 0.06 -0.16 -0.11 0.16 -0.05 -0.09 0.05 21 6 -0.07 -0.12 0.23 -0.09 -0.06 0.07 -0.10 -0.07 -0.02 22 6 -0.07 -0.08 0.18 -0.02 -0.04 -0.07 -0.12 0.02 -0.09 23 1 -0.13 -0.13 0.31 0.03 -0.01 -0.12 -0.16 0.02 -0.13 24 1 -0.13 -0.21 0.39 -0.08 -0.04 0.11 -0.13 -0.13 -0.01 25 1 0.01 -0.08 0.09 -0.22 -0.12 0.28 -0.04 -0.16 0.11 26 1 0.15 0.14 -0.29 -0.22 -0.16 0.16 0.03 -0.01 0.06 27 1 0.14 0.22 -0.37 -0.11 -0.13 -0.08 0.00 0.15 -0.07 28 1 -0.01 0.06 -0.05 0.00 -0.10 -0.09 -0.11 0.15 -0.17 29 1 -0.00 0.08 -0.05 -0.02 -0.14 -0.10 -0.21 0.15 0.08 30 1 -0.02 0.06 -0.01 0.03 -0.09 -0.24 -0.21 0.10 0.21 7 8 9 A A A Frequencies -- 112.9304 164.5498 190.9836 Red. masses -- 6.3868 7.5048 4.7908 Frc consts -- 0.0480 0.1197 0.1030 IR Inten -- 0.6659 6.2926 1.6557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 -0.06 -0.01 0.05 -0.01 -0.14 0.11 2 6 -0.11 -0.21 -0.14 0.06 0.00 -0.12 -0.04 0.00 0.05 3 7 0.00 0.02 -0.00 -0.14 -0.00 0.07 -0.04 -0.04 0.02 4 8 0.11 0.29 0.13 -0.23 -0.13 0.39 -0.01 -0.01 -0.11 5 6 -0.12 -0.23 -0.12 0.08 0.05 -0.15 -0.08 -0.02 0.07 6 6 -0.06 -0.19 -0.08 0.17 -0.01 -0.09 -0.13 0.01 0.04 7 6 0.04 0.04 0.03 0.15 -0.08 0.02 -0.11 0.06 -0.00 8 6 0.09 0.21 0.10 0.04 -0.08 0.07 -0.07 0.07 -0.02 9 6 -0.01 0.09 0.04 -0.04 0.00 0.02 -0.03 0.01 0.00 10 6 -0.11 -0.14 -0.08 -0.01 0.07 -0.10 -0.05 -0.03 0.05 11 1 -0.17 -0.20 -0.11 -0.08 0.12 -0.14 -0.03 -0.06 0.06 12 1 0.01 0.20 0.09 -0.13 0.02 0.07 0.01 0.01 -0.02 13 1 0.19 0.43 0.20 0.01 -0.14 0.15 -0.05 0.11 -0.05 14 1 0.10 0.10 0.07 0.21 -0.14 0.07 -0.14 0.09 -0.02 15 1 -0.08 -0.29 -0.13 0.26 -0.03 -0.14 -0.18 0.01 0.07 16 6 -0.00 0.02 0.02 0.01 0.08 -0.07 0.07 -0.06 0.02 17 6 0.00 0.02 0.01 0.02 0.10 -0.14 0.14 0.03 -0.17 18 6 0.03 0.02 0.02 0.04 0.09 -0.11 0.11 0.04 -0.19 19 6 0.04 -0.01 0.03 0.02 0.00 0.04 0.02 -0.00 0.02 20 6 0.03 -0.03 0.02 -0.02 -0.06 0.12 -0.01 -0.03 0.21 21 6 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.08 0.05 0.05 22 6 -0.00 0.01 -0.01 0.01 0.07 -0.14 0.17 0.09 -0.16 23 1 -0.02 0.01 -0.03 0.01 0.09 -0.21 0.24 0.12 -0.22 24 1 0.01 -0.04 -0.02 -0.03 -0.05 0.02 0.08 0.06 0.12 25 1 0.04 -0.05 0.03 -0.05 -0.15 0.27 -0.10 -0.09 0.44 26 1 0.06 -0.01 0.05 0.03 -0.02 0.10 -0.05 -0.03 0.06 27 1 0.03 0.04 0.03 0.07 0.14 -0.15 0.12 0.04 -0.28 28 1 0.01 0.02 0.02 -0.01 0.05 0.01 0.09 -0.06 0.04 29 1 0.06 -0.01 -0.08 -0.05 -0.05 0.07 -0.01 -0.22 0.17 30 1 -0.05 -0.02 0.01 -0.10 -0.02 0.01 -0.02 -0.14 -0.02 10 11 12 A A A Frequencies -- 247.8624 284.9531 364.9358 Red. masses -- 3.1859 5.8115 3.4648 Frc consts -- 0.1153 0.2780 0.2719 IR Inten -- 0.3151 3.7356 0.6360 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.25 0.13 0.00 -0.06 -0.05 0.14 0.14 -0.08 2 6 0.02 0.05 0.02 0.16 0.32 0.11 -0.03 0.06 0.00 3 7 -0.00 0.02 0.02 0.07 0.21 0.09 -0.08 -0.02 -0.05 4 8 -0.02 -0.01 0.04 -0.10 -0.18 -0.08 -0.06 0.06 -0.02 5 6 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.00 -0.00 0.04 6 6 -0.02 -0.04 -0.02 -0.08 -0.20 -0.07 0.02 -0.04 0.05 7 6 0.00 0.00 0.00 0.01 -0.03 -0.00 0.04 -0.03 0.02 8 6 0.02 0.04 0.02 0.10 0.18 0.07 0.09 -0.02 -0.00 9 6 -0.01 -0.01 -0.00 -0.03 -0.07 -0.02 0.08 -0.04 -0.02 10 6 -0.02 -0.04 -0.02 -0.08 -0.18 -0.06 0.06 -0.04 0.01 11 1 -0.03 -0.05 -0.02 -0.12 -0.25 -0.09 0.11 -0.08 0.04 12 1 -0.01 -0.01 0.00 -0.05 -0.08 -0.02 0.07 -0.04 -0.01 13 1 0.04 0.10 0.04 0.22 0.44 0.16 0.11 0.00 -0.02 14 1 0.01 0.01 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.00 15 1 -0.02 -0.06 -0.02 -0.11 -0.30 -0.10 0.04 -0.05 0.04 16 6 0.01 -0.00 -0.06 0.02 0.01 -0.01 -0.07 -0.07 0.24 17 6 0.08 -0.13 -0.04 -0.03 0.04 0.01 -0.03 -0.01 0.06 18 6 -0.01 -0.14 -0.07 -0.01 0.04 0.04 -0.01 0.06 -0.10 19 6 -0.11 -0.04 -0.07 0.03 0.01 0.02 -0.02 0.01 -0.04 20 6 -0.07 0.05 -0.01 0.03 -0.01 -0.02 -0.07 -0.07 0.08 21 6 0.03 0.05 0.04 -0.01 -0.01 -0.01 -0.02 -0.00 -0.09 22 6 0.11 -0.06 0.01 -0.04 0.01 0.02 -0.03 0.01 -0.08 23 1 0.20 -0.06 0.05 -0.07 0.01 0.02 -0.04 0.03 -0.15 24 1 0.06 0.13 0.11 -0.02 -0.04 -0.02 -0.01 0.02 -0.15 25 1 -0.12 0.12 -0.01 0.05 -0.02 -0.04 -0.10 -0.14 0.22 26 1 -0.20 -0.04 -0.11 0.06 0.01 0.04 0.01 0.02 -0.04 27 1 -0.04 -0.22 -0.10 -0.00 0.05 0.06 0.01 0.08 -0.16 28 1 -0.14 0.00 -0.23 0.04 -0.00 0.06 -0.20 -0.18 0.51 29 1 -0.09 0.49 0.02 -0.01 -0.17 0.05 0.08 0.15 -0.04 30 1 0.18 0.27 0.36 0.01 -0.05 -0.23 0.36 0.18 -0.22 13 14 15 A A A Frequencies -- 400.0170 411.2207 412.5240 Red. masses -- 5.8591 2.9142 2.8620 Frc consts -- 0.5524 0.2904 0.2870 IR Inten -- 21.2659 0.5197 0.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.08 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 2 6 0.08 -0.07 0.18 -0.01 -0.01 -0.03 -0.00 -0.00 -0.02 3 7 0.20 -0.08 0.05 -0.01 0.01 -0.00 -0.01 0.01 0.00 4 8 0.21 -0.13 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.00 5 6 0.03 0.02 -0.15 -0.01 -0.01 0.01 -0.00 -0.00 0.01 6 6 -0.00 0.03 -0.19 -0.08 -0.17 -0.04 -0.01 -0.02 0.00 7 6 0.01 0.06 -0.03 0.09 0.19 0.06 0.01 0.02 0.01 8 6 -0.15 0.04 0.05 0.00 -0.02 -0.01 0.00 -0.00 -0.00 9 6 -0.19 0.05 0.02 -0.06 -0.18 -0.05 -0.00 -0.02 -0.01 10 6 -0.11 0.12 -0.10 0.10 0.18 0.07 0.01 0.01 0.02 11 1 -0.20 0.27 -0.16 0.21 0.40 0.15 0.03 0.03 0.03 12 1 -0.25 0.04 0.04 -0.15 -0.38 -0.12 -0.00 -0.04 -0.02 13 1 -0.16 0.02 0.12 -0.01 -0.04 -0.03 -0.00 -0.01 -0.01 14 1 0.15 0.03 0.06 0.18 0.41 0.12 0.01 0.05 0.01 15 1 0.01 0.01 -0.20 -0.18 -0.38 -0.10 -0.03 -0.04 0.00 16 6 -0.00 -0.06 0.15 -0.00 0.00 -0.01 -0.00 0.01 -0.03 17 6 -0.04 0.01 0.08 0.00 0.00 -0.00 0.01 -0.01 -0.01 18 6 -0.03 0.06 -0.06 -0.00 -0.01 0.02 0.06 0.06 -0.17 19 6 -0.03 0.01 -0.02 0.01 0.01 -0.02 -0.05 -0.08 0.19 20 6 -0.07 -0.07 0.04 0.01 0.00 -0.00 0.01 0.02 -0.01 21 6 -0.03 -0.01 -0.09 -0.00 -0.01 0.02 0.06 0.08 -0.17 22 6 -0.06 -0.00 -0.04 0.01 0.01 -0.02 -0.04 -0.08 0.19 23 1 -0.10 0.01 -0.08 0.02 0.02 -0.04 -0.10 -0.18 0.43 24 1 -0.01 0.01 -0.17 -0.01 -0.02 0.05 0.12 0.17 -0.38 25 1 -0.07 -0.12 0.12 0.01 0.01 -0.00 0.01 0.03 -0.03 26 1 0.02 0.02 -0.03 0.01 0.02 -0.04 -0.12 -0.17 0.39 27 1 0.00 0.11 -0.15 -0.01 -0.02 0.05 0.13 0.16 -0.41 28 1 -0.03 -0.09 0.25 0.00 0.00 -0.02 -0.01 0.01 -0.03 29 1 -0.01 0.09 0.14 -0.00 0.00 -0.02 -0.00 0.00 -0.03 30 1 0.16 0.05 0.17 0.00 -0.00 -0.01 -0.05 -0.01 0.01 16 17 18 A A A Frequencies -- 461.8209 477.9939 487.0390 Red. masses -- 6.1283 3.3595 4.6848 Frc consts -- 0.7701 0.4522 0.6547 IR Inten -- 22.8788 18.5137 22.1846 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.05 0.10 -0.02 0.09 0.15 -0.05 0.20 2 6 0.24 0.10 -0.22 -0.02 -0.07 -0.14 -0.13 0.04 0.16 3 7 0.00 -0.16 -0.19 0.06 0.20 0.06 -0.08 -0.03 -0.00 4 8 0.05 0.02 0.18 -0.07 -0.07 -0.04 -0.03 0.09 -0.09 5 6 0.10 0.05 0.13 -0.05 -0.11 0.01 -0.06 0.03 -0.05 6 6 -0.09 0.00 0.05 -0.01 0.01 0.05 0.04 -0.02 -0.01 7 6 -0.14 0.02 -0.05 -0.00 0.05 0.01 0.06 -0.04 0.04 8 6 -0.09 0.15 -0.01 -0.03 -0.06 -0.04 0.09 -0.05 0.02 9 6 -0.05 -0.05 0.03 0.04 0.05 0.02 0.03 -0.01 -0.03 10 6 -0.04 -0.05 0.16 0.01 -0.02 0.05 0.03 0.02 -0.10 11 1 -0.08 -0.14 0.13 0.06 0.03 0.08 0.06 0.03 -0.07 12 1 0.03 -0.19 -0.08 0.12 0.14 0.03 -0.06 0.02 0.02 13 1 -0.06 0.23 -0.04 -0.06 -0.12 -0.08 0.10 -0.05 0.04 14 1 -0.19 -0.06 -0.09 0.01 0.14 0.02 0.06 -0.02 0.04 15 1 -0.28 -0.06 0.10 0.01 0.11 0.09 0.13 -0.04 -0.07 16 6 0.17 0.01 -0.01 0.13 -0.03 -0.04 0.18 0.00 0.01 17 6 0.02 0.09 -0.04 -0.04 0.00 0.12 0.07 0.14 -0.13 18 6 -0.08 0.06 0.01 -0.04 0.06 -0.01 -0.08 0.07 0.00 19 6 -0.06 -0.01 0.02 -0.01 0.03 -0.05 -0.08 -0.02 0.07 20 6 -0.06 -0.06 -0.09 -0.05 -0.07 0.04 -0.06 -0.04 -0.17 21 6 -0.05 -0.08 -0.02 -0.02 -0.02 -0.07 -0.06 -0.10 0.02 22 6 -0.05 -0.02 -0.01 -0.04 0.01 -0.02 -0.05 -0.03 -0.01 23 1 -0.17 -0.06 0.03 -0.07 0.05 -0.15 -0.22 -0.10 0.13 24 1 -0.06 -0.09 0.04 0.01 0.02 -0.19 -0.10 -0.15 0.19 25 1 -0.04 -0.06 -0.13 -0.05 -0.10 0.08 -0.02 -0.02 -0.24 26 1 0.01 -0.03 0.11 0.09 0.09 -0.15 -0.03 -0.09 0.27 27 1 -0.10 0.02 0.06 0.00 0.14 -0.14 -0.14 -0.03 0.13 28 1 0.24 0.03 -0.01 0.31 0.10 -0.34 0.26 0.03 0.00 29 1 0.21 0.05 -0.07 0.20 0.21 -0.19 0.00 -0.06 0.34 30 1 0.26 0.02 -0.08 0.08 -0.03 0.41 0.13 -0.06 0.30 19 20 21 A A A Frequencies -- 503.1572 541.0708 564.6139 Red. masses -- 2.7349 4.4329 4.0553 Frc consts -- 0.4079 0.7646 0.7617 IR Inten -- 30.9998 26.8980 144.0928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.05 -0.05 -0.07 0.06 -0.00 0.02 -0.11 2 6 -0.08 -0.03 0.05 0.07 0.26 0.14 0.05 -0.01 0.04 3 7 -0.03 -0.03 -0.04 -0.02 -0.13 -0.22 -0.12 -0.09 0.20 4 8 0.00 0.06 -0.00 0.02 0.08 0.07 -0.00 0.03 -0.05 5 6 0.06 0.21 0.04 -0.11 -0.16 -0.06 0.03 -0.03 -0.01 6 6 0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.03 7 6 -0.01 -0.09 -0.01 0.04 0.06 0.05 0.00 0.01 -0.01 8 6 0.09 0.09 0.04 -0.01 -0.11 -0.02 -0.04 0.01 0.00 9 6 -0.03 -0.08 -0.04 0.04 0.06 0.01 -0.01 0.00 0.02 10 6 0.01 0.02 -0.04 0.00 -0.02 -0.04 0.00 0.00 0.01 11 1 -0.06 -0.17 -0.09 0.12 0.21 0.04 -0.03 0.02 -0.01 12 1 -0.16 -0.28 -0.09 0.12 0.29 0.10 0.01 0.01 0.02 13 1 0.12 0.15 0.07 -0.00 -0.10 -0.03 -0.04 0.00 0.00 14 1 -0.11 -0.28 -0.07 0.13 0.30 0.11 0.04 0.01 0.01 15 1 -0.05 -0.22 -0.09 0.13 0.19 0.05 -0.01 0.02 -0.02 16 6 0.03 -0.01 -0.07 0.02 0.02 -0.08 0.09 0.25 0.01 17 6 -0.05 -0.06 0.13 -0.04 -0.06 0.12 0.11 0.02 0.12 18 6 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.00 0.01 19 6 0.02 0.02 -0.05 0.02 0.01 -0.05 -0.08 0.04 -0.05 20 6 -0.01 -0.03 0.09 -0.02 -0.03 0.08 -0.14 -0.09 -0.02 21 6 0.01 0.03 -0.06 0.02 0.03 -0.06 0.07 -0.06 -0.05 22 6 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.10 -0.12 0.00 23 1 0.03 0.07 -0.13 0.04 0.05 -0.11 0.04 -0.09 -0.11 24 1 0.05 0.08 -0.22 0.06 0.09 -0.23 0.15 0.12 -0.08 25 1 -0.02 -0.05 0.12 -0.02 -0.03 0.09 -0.16 -0.06 -0.01 26 1 0.07 0.09 -0.22 0.06 0.09 -0.23 0.02 0.09 -0.14 27 1 0.06 0.10 -0.17 0.05 0.06 -0.15 -0.08 -0.12 -0.17 28 1 0.16 0.10 -0.33 0.08 0.07 -0.20 0.11 0.29 -0.07 29 1 0.01 0.04 -0.05 -0.11 -0.16 0.18 0.32 -0.28 -0.12 30 1 -0.16 -0.09 0.35 -0.17 -0.10 0.08 -0.30 -0.03 -0.42 22 23 24 A A A Frequencies -- 576.9389 635.2312 636.2686 Red. masses -- 4.1654 6.4506 6.3917 Frc consts -- 0.8169 1.5336 1.5246 IR Inten -- 100.2730 0.5812 0.3249 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.11 0.00 0.00 -0.00 -0.03 0.03 0.00 2 6 0.09 0.05 0.07 -0.01 0.01 0.05 -0.01 -0.01 -0.01 3 7 -0.18 -0.16 0.23 -0.01 -0.02 0.02 0.02 0.02 -0.02 4 8 0.00 0.08 -0.04 0.01 0.00 -0.00 0.00 -0.01 0.01 5 6 0.04 -0.05 -0.02 -0.04 -0.03 0.13 0.00 0.01 -0.03 6 6 -0.01 0.01 -0.05 0.19 -0.15 0.20 -0.04 0.03 -0.04 7 6 -0.00 0.02 -0.02 0.26 -0.05 -0.22 -0.05 0.01 0.05 8 6 -0.06 0.01 0.00 0.03 0.02 -0.14 0.00 -0.01 0.03 9 6 -0.01 0.00 0.04 -0.21 0.17 -0.24 0.04 -0.03 0.04 10 6 -0.00 -0.01 0.01 -0.24 0.05 0.18 0.05 -0.01 -0.04 11 1 -0.01 0.08 0.01 -0.10 -0.02 0.27 0.02 -0.00 -0.06 12 1 0.04 0.05 0.04 -0.08 0.15 -0.30 0.01 -0.04 0.06 13 1 -0.04 0.03 0.01 -0.01 -0.08 0.28 0.01 0.01 -0.06 14 1 0.06 0.05 0.03 0.14 0.05 -0.30 -0.03 -0.02 0.06 15 1 -0.00 0.07 -0.01 0.08 -0.11 0.27 -0.01 0.01 -0.05 16 6 0.05 -0.18 -0.14 0.00 0.00 -0.00 -0.02 0.03 0.02 17 6 -0.09 -0.01 -0.04 -0.02 0.02 0.01 -0.08 0.10 0.02 18 6 -0.00 0.02 0.00 -0.06 0.01 -0.01 -0.29 0.03 -0.07 19 6 0.06 -0.02 0.01 -0.01 -0.06 -0.03 -0.04 -0.31 -0.15 20 6 0.09 0.03 0.04 0.02 -0.02 -0.00 0.08 -0.11 -0.02 21 6 -0.03 0.04 0.01 0.07 -0.01 0.01 0.34 -0.05 0.07 22 6 -0.08 0.10 0.02 0.01 0.06 0.03 0.06 0.27 0.13 23 1 -0.04 0.10 0.03 -0.02 0.05 0.02 -0.10 0.25 0.09 24 1 -0.07 -0.07 -0.05 0.06 -0.04 -0.01 0.29 -0.18 0.01 25 1 0.10 0.02 0.03 -0.04 0.04 0.01 -0.19 0.22 0.06 26 1 0.04 -0.02 0.00 0.03 -0.06 -0.03 0.11 -0.30 -0.10 27 1 0.05 0.14 0.07 -0.05 0.04 -0.00 -0.24 0.16 0.01 28 1 0.18 -0.09 -0.34 0.00 -0.00 0.01 -0.03 0.01 0.07 29 1 0.03 0.40 -0.38 -0.03 -0.01 0.04 -0.03 -0.01 0.03 30 1 0.40 0.08 0.13 -0.01 0.00 0.01 -0.05 0.02 -0.06 25 26 27 A A A Frequencies -- 697.3709 702.7951 734.0566 Red. masses -- 1.9298 1.9038 1.6013 Frc consts -- 0.5530 0.5540 0.5084 IR Inten -- 26.0509 31.4370 8.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.02 0.02 0.05 2 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.03 -0.03 -0.00 3 7 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 4 8 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.02 -0.03 5 6 0.00 -0.00 0.00 -0.04 -0.10 -0.03 0.04 -0.03 -0.00 6 6 0.00 0.00 0.00 0.03 0.07 0.03 0.03 0.01 -0.05 7 6 -0.00 -0.00 -0.00 -0.06 -0.13 -0.04 0.03 0.00 -0.06 8 6 -0.00 0.00 0.00 0.04 0.08 0.02 -0.05 0.04 0.00 9 6 0.00 -0.00 0.00 -0.06 -0.13 -0.04 0.01 -0.03 0.06 10 6 0.00 0.00 0.00 0.04 0.08 0.03 0.02 -0.02 0.06 11 1 -0.00 -0.00 0.00 0.21 0.46 0.14 -0.03 -0.01 0.03 12 1 -0.00 -0.01 -0.00 0.05 0.10 0.03 0.07 -0.09 0.00 13 1 -0.00 -0.00 -0.00 0.24 0.52 0.16 -0.07 -0.01 -0.01 14 1 -0.00 -0.01 -0.00 0.04 0.10 0.03 0.07 -0.08 -0.03 15 1 -0.00 -0.00 -0.00 0.20 0.44 0.14 -0.03 0.00 -0.03 16 6 0.02 -0.00 -0.04 -0.00 0.00 0.00 0.04 0.01 -0.07 17 6 0.02 0.03 -0.09 0.00 0.00 0.00 0.00 0.02 -0.05 18 6 -0.02 -0.03 0.07 -0.00 0.00 0.00 -0.01 -0.03 0.05 19 6 0.04 0.06 -0.13 -0.00 0.00 0.00 0.01 -0.01 0.00 20 6 -0.02 -0.03 0.09 -0.00 -0.00 -0.00 -0.00 -0.02 0.07 21 6 0.03 0.06 -0.14 0.00 -0.00 0.00 -0.02 0.00 0.01 22 6 -0.03 -0.03 0.08 0.00 -0.00 0.00 -0.04 -0.01 0.05 23 1 -0.13 -0.18 0.44 0.00 -0.00 -0.00 0.04 0.09 -0.18 24 1 -0.03 -0.03 0.06 0.01 0.00 0.00 0.07 0.13 -0.38 25 1 -0.14 -0.23 0.53 -0.00 0.00 -0.00 0.11 0.13 -0.31 26 1 -0.02 -0.04 0.09 0.00 0.00 -0.00 0.09 0.13 -0.34 27 1 -0.13 -0.19 0.46 -0.00 0.00 -0.00 0.05 0.07 -0.13 28 1 -0.02 -0.04 0.06 0.00 0.00 0.00 -0.13 -0.14 0.31 29 1 -0.08 -0.04 0.13 -0.00 0.00 -0.01 -0.22 -0.14 0.39 30 1 0.08 0.02 -0.10 0.01 0.00 -0.00 0.12 0.04 -0.20 28 29 30 A A A Frequencies -- 747.9928 765.9727 792.9458 Red. masses -- 3.2815 1.7380 3.4629 Frc consts -- 1.0817 0.6008 1.2829 IR Inten -- 61.3459 45.8030 0.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.08 -0.03 -0.07 2 6 0.07 -0.02 -0.08 -0.02 -0.04 -0.02 -0.01 0.02 0.03 3 7 0.01 -0.04 0.08 0.00 -0.00 0.00 0.01 0.00 -0.03 4 8 0.08 -0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 5 6 -0.11 0.04 -0.01 0.07 0.16 0.05 0.00 -0.01 -0.00 6 6 -0.07 -0.00 0.14 -0.04 -0.08 -0.03 0.01 0.00 -0.02 7 6 -0.09 -0.01 0.16 -0.00 0.00 0.00 0.01 0.00 -0.02 8 6 0.15 -0.06 0.00 -0.05 -0.11 -0.03 -0.01 0.01 0.00 9 6 -0.04 0.06 -0.15 0.00 -0.00 0.00 0.01 -0.01 0.02 10 6 -0.03 0.07 -0.14 -0.04 -0.08 -0.03 0.00 -0.01 0.01 11 1 0.05 -0.01 -0.09 0.04 0.09 0.03 0.00 0.02 0.01 12 1 -0.25 0.09 -0.05 0.23 0.49 0.16 0.02 -0.03 0.00 13 1 0.13 -0.09 -0.03 0.21 0.46 0.14 -0.03 -0.03 -0.01 14 1 -0.28 0.07 0.04 0.22 0.49 0.15 0.02 -0.05 -0.02 15 1 0.03 -0.05 0.08 0.04 0.08 0.02 -0.01 -0.02 -0.02 16 6 0.04 -0.01 -0.05 -0.00 -0.00 -0.00 -0.10 -0.17 -0.03 17 6 0.01 0.02 -0.07 0.01 0.01 -0.02 0.07 0.06 -0.06 18 6 -0.02 -0.01 0.05 -0.00 -0.00 0.01 -0.06 0.15 0.08 19 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.19 0.07 20 6 -0.01 -0.03 0.06 -0.00 -0.01 0.01 -0.12 -0.10 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.17 -0.08 0.01 22 6 -0.02 -0.02 0.05 -0.00 -0.00 0.01 0.12 -0.08 0.03 23 1 0.03 0.05 -0.12 0.00 0.00 -0.01 0.03 -0.10 0.02 24 1 0.08 0.13 -0.33 0.02 0.02 -0.05 0.30 0.18 -0.05 25 1 0.09 0.11 -0.28 0.01 0.02 -0.04 -0.04 0.00 -0.25 26 1 0.09 0.13 -0.29 0.01 0.02 -0.04 0.26 0.28 -0.03 27 1 0.02 0.05 -0.07 0.00 0.00 -0.00 -0.09 0.10 0.04 28 1 -0.04 -0.09 0.15 -0.01 -0.01 0.03 -0.07 -0.15 -0.06 29 1 0.00 0.02 -0.00 -0.01 0.00 0.01 -0.27 0.35 -0.24 30 1 0.26 0.09 -0.34 0.01 0.00 0.01 0.14 0.01 0.32 31 32 33 A A A Frequencies -- 813.2808 846.1603 848.4461 Red. masses -- 1.9403 1.2642 1.2501 Frc consts -- 0.7562 0.5333 0.5302 IR Inten -- 8.8974 0.3443 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 2 6 -0.00 0.03 0.03 -0.00 0.00 0.01 -0.00 -0.00 0.00 3 7 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.03 0.07 0.02 7 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.03 0.06 0.02 8 6 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.06 -0.02 10 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.07 -0.02 11 1 -0.00 -0.02 0.00 0.01 0.03 0.01 0.22 0.47 0.14 12 1 0.00 -0.03 -0.00 0.01 0.02 0.01 0.18 0.39 0.12 13 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 14 1 0.02 -0.01 -0.00 -0.01 -0.03 -0.01 -0.19 -0.41 -0.13 15 1 0.01 0.02 -0.00 -0.01 -0.02 -0.01 -0.21 -0.45 -0.14 16 6 -0.04 0.03 0.16 -0.01 0.01 0.02 0.00 0.01 0.00 17 6 0.04 0.06 -0.15 0.00 0.01 -0.01 0.00 0.00 0.00 18 6 0.01 -0.08 0.04 0.02 0.03 -0.08 0.00 -0.01 0.00 19 6 0.00 -0.06 -0.02 0.02 0.02 -0.06 -0.00 -0.01 0.00 20 6 -0.00 -0.01 0.09 -0.00 -0.00 0.01 0.00 0.00 0.00 21 6 -0.03 0.03 -0.02 -0.02 -0.02 0.06 -0.00 0.00 -0.00 22 6 -0.03 0.01 0.01 -0.02 -0.03 0.07 -0.00 0.00 -0.00 23 1 -0.07 -0.07 0.21 0.13 0.18 -0.43 -0.01 -0.01 0.03 24 1 -0.01 0.05 -0.20 0.12 0.18 -0.44 -0.01 -0.01 0.02 25 1 0.10 0.17 -0.30 0.02 0.03 -0.06 0.00 0.00 -0.00 26 1 0.02 0.08 -0.38 -0.12 -0.17 0.38 0.00 0.01 -0.03 27 1 0.03 -0.05 -0.02 -0.13 -0.22 0.48 0.01 0.01 -0.03 28 1 0.16 0.20 -0.27 0.03 0.04 -0.05 0.01 0.01 -0.00 29 1 0.33 0.08 -0.37 0.06 0.02 -0.08 0.00 0.00 -0.00 30 1 -0.22 -0.08 0.29 -0.04 -0.02 0.07 0.01 -0.00 -0.00 34 35 36 A A A Frequencies -- 924.2009 927.1649 954.0587 Red. masses -- 1.4744 1.4142 1.3601 Frc consts -- 0.7420 0.7163 0.7294 IR Inten -- 1.3191 2.6312 11.9768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.07 0.01 -0.09 2 6 0.00 0.00 0.00 0.01 0.02 0.01 0.07 0.00 -0.06 3 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.03 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 5 6 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.04 -0.02 -0.01 6 6 -0.00 -0.01 -0.00 0.04 0.09 0.03 -0.01 -0.01 0.04 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.04 8 6 0.00 0.01 0.00 -0.04 -0.09 -0.03 0.00 0.00 -0.01 9 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 10 6 -0.00 -0.01 -0.00 0.04 0.09 0.03 -0.00 0.01 -0.01 11 1 0.02 0.05 0.01 -0.23 -0.50 -0.15 -0.05 0.03 -0.04 12 1 -0.00 -0.00 -0.00 0.03 0.07 0.02 -0.02 0.03 -0.01 13 1 -0.02 -0.05 -0.01 0.23 0.50 0.16 0.01 0.01 -0.03 14 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.08 0.02 0.01 15 1 0.02 0.04 0.01 -0.21 -0.47 -0.15 -0.01 -0.01 0.04 16 6 -0.01 0.00 0.03 -0.00 -0.01 0.00 -0.01 -0.00 0.02 17 6 0.03 0.04 -0.08 0.00 0.00 -0.01 0.01 0.01 0.01 18 6 -0.02 -0.05 0.09 -0.00 -0.00 0.01 0.01 -0.01 0.00 19 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.02 0.04 -0.09 0.00 0.00 -0.01 -0.01 -0.01 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.03 -0.04 0.10 -0.00 -0.00 0.01 -0.00 0.01 -0.00 23 1 0.14 0.20 -0.49 0.01 0.02 -0.04 -0.02 -0.01 0.03 24 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.16 -0.21 0.51 -0.01 -0.02 0.04 -0.00 0.02 -0.04 26 1 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.02 0.03 27 1 0.14 0.20 -0.46 0.01 0.02 -0.04 0.01 -0.01 0.02 28 1 -0.00 -0.01 0.08 -0.00 -0.00 -0.01 -0.07 -0.04 0.12 29 1 0.04 0.07 -0.11 0.02 -0.00 -0.01 -0.39 -0.12 0.42 30 1 -0.03 -0.02 0.13 -0.01 -0.00 -0.01 -0.45 -0.10 0.61 37 38 39 A A A Frequencies -- 975.0718 979.1539 981.9580 Red. masses -- 1.3670 1.3699 1.2578 Frc consts -- 0.7658 0.7738 0.7146 IR Inten -- 0.1157 0.0499 4.6285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.04 -0.06 0.01 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 3 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.03 -0.08 -0.02 -0.00 -0.01 -0.00 7 6 -0.00 -0.00 0.00 0.04 0.08 0.02 0.01 0.01 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.04 -0.09 -0.03 -0.00 -0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.03 0.07 0.02 0.01 0.01 0.00 11 1 0.00 0.01 0.00 -0.17 -0.37 -0.11 -0.02 -0.05 -0.01 12 1 -0.01 -0.01 -0.00 0.22 0.47 0.15 0.01 0.03 0.01 13 1 0.00 0.01 0.00 -0.03 -0.06 -0.02 0.00 0.02 0.01 14 1 0.00 0.01 0.00 -0.20 -0.44 -0.14 -0.02 -0.06 -0.02 15 1 -0.01 -0.01 -0.00 0.19 0.41 0.13 0.02 0.04 0.01 16 6 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.04 0.06 -0.06 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 18 6 0.03 0.03 -0.07 -0.00 0.01 -0.00 0.02 -0.03 0.02 19 6 -0.02 -0.04 0.08 -0.00 0.00 0.01 0.01 -0.01 -0.05 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.03 21 6 0.02 0.04 -0.09 0.00 -0.00 -0.00 -0.01 0.01 -0.01 22 6 -0.02 -0.03 0.08 -0.00 -0.00 0.00 0.00 0.01 -0.02 23 1 0.12 0.16 -0.39 0.01 0.01 -0.02 -0.03 -0.02 0.07 24 1 -0.14 -0.20 0.47 -0.00 -0.01 0.01 -0.03 -0.02 0.07 25 1 0.00 0.01 -0.03 0.00 -0.01 0.01 0.03 0.10 -0.19 26 1 0.12 0.18 -0.45 0.01 0.02 -0.02 -0.10 -0.13 0.20 27 1 -0.11 -0.18 0.39 -0.01 -0.00 0.02 0.05 0.03 -0.09 28 1 -0.02 -0.03 0.14 0.00 0.01 -0.07 -0.13 -0.19 0.67 29 1 0.02 0.06 -0.08 0.01 -0.03 0.03 0.11 0.26 -0.39 30 1 -0.01 -0.02 0.10 -0.01 0.01 -0.05 0.03 -0.04 0.31 40 41 42 A A A Frequencies -- 995.0548 998.9528 1016.3306 Red. masses -- 1.2925 1.3010 6.1226 Frc consts -- 0.7540 0.7649 3.7261 IR Inten -- 0.6363 0.0316 0.4912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 2 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.02 3 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.01 6 6 -0.00 -0.00 0.00 -0.02 -0.04 -0.01 -0.13 0.16 -0.33 7 6 0.00 0.00 0.00 0.03 0.08 0.02 -0.02 0.00 0.02 8 6 -0.00 -0.00 -0.00 -0.04 -0.08 -0.03 0.35 -0.16 0.01 9 6 0.00 0.00 0.00 0.03 0.07 0.02 -0.01 0.01 -0.03 10 6 0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.21 -0.00 0.32 11 1 0.00 0.00 -0.00 0.09 0.21 0.06 -0.17 -0.06 0.36 12 1 -0.01 -0.02 -0.01 -0.20 -0.43 -0.14 -0.02 0.02 0.00 13 1 0.01 0.03 0.01 0.23 0.48 0.15 0.36 -0.18 0.01 14 1 -0.01 -0.02 -0.01 -0.22 -0.46 -0.15 -0.02 0.01 0.00 15 1 0.01 0.01 0.01 0.12 0.25 0.08 -0.10 0.16 -0.36 16 6 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.01 18 6 0.02 0.01 -0.03 0.00 -0.00 0.00 0.08 -0.04 0.00 19 6 -0.02 -0.04 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.02 0.03 -0.08 -0.00 -0.00 0.00 -0.06 -0.04 -0.04 21 6 -0.03 -0.03 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.01 -0.04 -0.00 -0.00 0.00 -0.01 0.08 0.03 23 1 -0.08 -0.11 0.26 0.00 0.01 -0.01 -0.03 0.08 0.03 24 1 0.13 0.19 -0.44 -0.00 -0.01 0.02 0.00 0.00 -0.01 25 1 -0.14 -0.18 0.45 0.00 0.01 -0.02 -0.07 -0.04 -0.03 26 1 0.11 0.17 -0.43 -0.00 -0.01 0.02 0.00 0.00 -0.01 27 1 -0.06 -0.11 0.23 0.00 0.00 -0.01 0.07 -0.06 0.01 28 1 -0.03 -0.06 0.23 0.01 0.01 -0.03 0.04 0.00 0.01 29 1 0.01 0.09 -0.11 -0.01 -0.01 0.02 -0.11 0.01 0.07 30 1 0.01 -0.02 0.13 0.01 0.00 -0.01 -0.02 -0.01 0.07 43 44 45 A A A Frequencies -- 1017.9391 1047.4347 1048.0443 Red. masses -- 5.7444 2.3034 2.3088 Frc consts -- 3.5070 1.4889 1.4942 IR Inten -- 0.3357 2.4867 7.5720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.00 2 6 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 3 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 4 8 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 5 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.03 -0.01 0.00 6 6 0.03 -0.03 0.07 0.02 0.00 -0.04 0.04 0.00 -0.07 7 6 0.01 -0.00 -0.01 -0.03 -0.02 0.11 -0.04 -0.03 0.16 8 6 -0.07 0.04 -0.00 -0.06 0.03 -0.00 -0.10 0.05 -0.00 9 6 0.00 -0.01 0.01 -0.01 0.04 -0.11 -0.01 0.06 -0.16 10 6 0.05 0.00 -0.07 0.02 -0.02 0.04 0.03 -0.03 0.06 11 1 0.03 -0.01 -0.08 0.16 -0.10 0.13 0.24 -0.18 0.20 12 1 0.01 0.01 0.01 0.15 -0.01 -0.21 0.25 -0.01 -0.32 13 1 -0.08 0.03 -0.00 -0.07 0.03 -0.00 -0.11 0.05 -0.00 14 1 0.01 -0.00 -0.00 0.12 -0.12 0.21 0.19 -0.19 0.32 15 1 0.02 -0.03 0.08 0.17 -0.04 -0.13 0.28 -0.06 -0.20 16 6 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 17 6 0.01 0.01 0.02 -0.02 -0.02 -0.02 0.01 0.01 0.01 18 6 0.33 -0.16 0.02 0.00 -0.06 -0.03 -0.00 0.04 0.02 19 6 -0.01 0.04 0.02 -0.09 0.15 0.04 0.06 -0.09 -0.02 20 6 -0.27 -0.18 -0.16 0.09 0.05 0.04 -0.06 -0.04 -0.03 21 6 0.04 -0.03 0.00 0.12 -0.11 -0.01 -0.08 0.07 0.01 22 6 -0.07 0.34 0.12 -0.07 0.04 -0.01 0.04 -0.02 0.00 23 1 -0.14 0.35 0.11 -0.32 0.02 -0.09 0.21 -0.01 0.06 24 1 0.03 -0.02 -0.01 0.02 -0.38 -0.16 -0.01 0.25 0.11 25 1 -0.28 -0.19 -0.16 0.10 0.04 0.06 -0.07 -0.03 -0.04 26 1 0.00 0.03 0.01 -0.37 0.14 -0.05 0.25 -0.09 0.04 27 1 0.30 -0.27 -0.01 -0.10 -0.30 -0.15 0.06 0.20 0.10 28 1 0.13 0.06 -0.12 -0.10 -0.04 0.06 0.04 0.03 -0.05 29 1 -0.11 0.02 0.04 0.17 -0.04 -0.06 -0.06 0.02 0.01 30 1 0.15 0.04 -0.12 -0.10 -0.02 0.01 0.08 0.01 -0.03 46 47 48 A A A Frequencies -- 1074.4742 1104.0351 1112.9442 Red. masses -- 1.3739 1.6579 1.5815 Frc consts -- 0.9345 1.1906 1.1542 IR Inten -- 3.0921 14.4374 4.6043 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.05 0.00 0.00 0.00 0.05 0.02 0.04 2 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.00 0.01 3 7 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 4 8 -0.00 0.01 -0.00 -0.03 0.01 -0.00 -0.01 0.01 -0.00 5 6 0.01 -0.00 0.00 0.03 -0.04 0.06 0.02 -0.01 -0.01 6 6 -0.00 0.00 -0.00 -0.09 0.05 -0.04 0.01 -0.01 0.01 7 6 -0.00 0.00 -0.00 0.04 -0.00 -0.05 -0.01 0.00 0.01 8 6 0.01 -0.00 0.00 -0.00 -0.03 0.09 0.01 -0.00 -0.01 9 6 -0.00 0.00 0.00 -0.06 0.05 -0.07 -0.00 -0.00 0.01 10 6 -0.00 -0.00 -0.00 0.10 -0.03 -0.05 -0.01 0.00 0.01 11 1 0.02 0.04 0.01 0.35 -0.19 0.10 -0.05 0.04 -0.02 12 1 -0.03 -0.01 0.01 -0.29 0.11 0.06 0.00 -0.01 0.00 13 1 0.01 -0.00 0.01 -0.05 -0.15 0.56 0.01 0.01 -0.07 14 1 -0.01 0.01 -0.01 0.19 -0.10 0.04 -0.05 0.03 -0.01 15 1 -0.03 0.01 0.01 -0.46 0.16 0.17 0.03 -0.01 -0.00 16 6 0.00 -0.04 -0.04 -0.00 0.00 -0.00 -0.01 -0.02 -0.03 17 6 -0.01 -0.07 -0.04 -0.01 0.00 -0.00 -0.08 -0.01 -0.03 18 6 -0.05 0.03 -0.00 0.01 0.00 0.00 0.09 0.03 0.04 19 6 0.02 0.04 0.02 0.00 -0.01 -0.00 0.01 -0.04 -0.01 20 6 -0.00 -0.06 -0.03 -0.01 0.01 0.00 -0.07 0.05 -0.00 21 6 -0.03 0.03 0.00 0.01 -0.00 0.00 0.09 -0.01 0.02 22 6 0.01 0.06 0.03 -0.00 -0.01 -0.01 -0.05 -0.07 -0.04 23 1 0.22 0.07 0.11 -0.04 -0.01 -0.01 -0.32 -0.09 -0.14 24 1 -0.03 0.02 -0.02 0.02 0.02 0.02 0.19 0.21 0.14 25 1 0.11 -0.22 -0.05 -0.04 0.04 0.01 -0.34 0.38 0.07 26 1 0.24 0.06 0.08 -0.02 -0.01 -0.01 -0.09 -0.05 -0.05 27 1 -0.06 0.00 0.00 0.03 0.04 0.03 0.23 0.37 0.25 28 1 -0.42 -0.18 0.03 -0.01 0.00 -0.00 -0.17 -0.06 -0.02 29 1 0.52 -0.22 -0.11 0.00 -0.02 0.02 0.30 -0.17 -0.02 30 1 -0.47 -0.05 -0.01 0.00 -0.00 0.01 -0.14 -0.02 -0.03 49 50 51 A A A Frequencies -- 1141.6285 1183.5038 1185.6755 Red. masses -- 3.6246 1.1314 1.1330 Frc consts -- 2.7833 0.9337 0.9385 IR Inten -- 29.4634 0.3037 0.0102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.03 -0.08 0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 7 0.06 0.02 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.15 0.08 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.32 -0.14 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.02 -0.02 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.01 7 6 -0.10 0.02 0.08 -0.00 0.00 0.00 -0.04 0.03 -0.02 8 6 0.07 -0.02 -0.03 0.00 -0.00 0.00 -0.01 -0.02 0.07 9 6 -0.08 0.05 -0.05 0.00 0.00 -0.00 0.04 -0.01 -0.03 10 6 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 11 1 -0.42 0.26 -0.27 -0.00 0.00 -0.00 -0.13 0.08 -0.08 12 1 -0.23 0.10 0.03 0.00 -0.00 -0.00 0.41 -0.11 -0.24 13 1 0.08 0.01 -0.14 -0.00 -0.00 0.00 -0.07 -0.17 0.63 14 1 -0.34 0.18 -0.06 -0.00 0.00 -0.00 -0.37 0.24 -0.23 15 1 -0.20 0.04 0.17 -0.00 0.00 0.00 0.17 -0.05 -0.10 16 6 -0.03 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.05 0.00 0.01 -0.00 -0.00 -0.00 20 6 0.01 -0.01 -0.00 -0.04 0.05 0.01 0.00 -0.00 -0.00 21 6 -0.01 0.00 -0.00 -0.02 -0.05 -0.03 0.00 0.00 0.00 22 6 0.01 0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.07 0.01 0.03 0.19 0.01 0.06 -0.00 -0.00 -0.00 24 1 -0.01 -0.00 -0.00 -0.18 -0.43 -0.24 0.00 0.00 0.00 25 1 0.05 -0.07 -0.01 -0.41 0.50 0.10 0.00 -0.00 -0.00 26 1 0.03 0.01 0.02 0.44 0.03 0.14 -0.00 -0.00 -0.00 27 1 -0.04 -0.07 -0.05 -0.06 -0.14 -0.08 0.00 0.00 0.00 28 1 0.05 0.06 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 29 1 0.05 0.09 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.25 0.03 -0.17 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 52 53 54 A A A Frequencies -- 1205.4186 1207.2220 1222.6984 Red. masses -- 1.1931 1.1494 2.4640 Frc consts -- 1.0215 0.9870 2.1703 IR Inten -- 0.9932 0.2614 0.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.07 0.04 -0.02 2 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.02 3 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 4 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 6 6 0.01 -0.00 -0.00 -0.05 0.02 0.02 0.01 -0.00 -0.00 7 6 -0.01 0.00 -0.00 0.04 -0.03 0.02 -0.01 0.00 0.00 8 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.01 0.00 0.01 0.05 -0.01 -0.03 -0.01 0.00 -0.00 10 6 0.01 -0.00 0.00 -0.05 0.03 -0.02 0.00 -0.00 -0.00 11 1 0.07 -0.05 0.04 -0.36 0.23 -0.22 -0.00 0.01 -0.01 12 1 -0.08 0.02 0.05 0.42 -0.12 -0.24 -0.05 0.02 0.02 13 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 14 1 -0.07 0.05 -0.05 0.36 -0.24 0.23 -0.03 0.02 -0.01 15 1 0.08 -0.02 -0.05 -0.41 0.12 0.23 0.02 -0.01 -0.01 16 6 -0.00 0.03 0.01 0.00 -0.00 0.00 0.03 -0.13 -0.03 17 6 -0.06 -0.03 -0.03 -0.01 -0.00 -0.00 0.24 0.08 0.10 18 6 0.02 0.03 0.02 0.01 0.01 0.01 0.04 0.09 0.05 19 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.05 -0.08 -0.05 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 21 6 0.00 -0.04 -0.02 -0.00 -0.01 -0.00 -0.08 0.01 -0.02 22 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.01 23 1 0.55 0.03 0.18 0.09 0.01 0.03 -0.28 0.02 -0.08 24 1 -0.11 -0.33 -0.17 -0.02 -0.07 -0.04 -0.23 -0.34 -0.21 25 1 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.06 0.09 0.02 26 1 -0.41 -0.01 -0.12 -0.09 -0.00 -0.03 -0.43 -0.11 -0.17 27 1 0.17 0.41 0.23 0.04 0.09 0.05 0.08 0.17 0.11 28 1 0.09 0.05 0.05 0.02 0.00 0.01 -0.32 -0.20 -0.18 29 1 0.00 -0.03 0.02 0.01 0.00 -0.01 -0.01 0.04 -0.08 30 1 0.06 0.00 0.04 -0.01 0.00 -0.01 -0.28 0.01 -0.15 55 56 57 A A A Frequencies -- 1296.6503 1307.6953 1328.5679 Red. masses -- 1.6707 3.9720 4.0100 Frc consts -- 1.6549 4.0019 4.1702 IR Inten -- 2.3225 10.4842 5.9989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 -0.01 0.04 -0.06 -0.00 0.07 -0.02 0.03 2 6 -0.01 -0.01 0.01 0.05 -0.01 -0.02 0.02 -0.00 -0.01 3 7 0.01 0.00 -0.01 0.03 -0.01 0.01 -0.00 -0.01 0.01 4 8 -0.01 0.00 0.00 -0.04 0.02 -0.01 -0.00 0.00 -0.00 5 6 0.00 -0.02 0.08 -0.07 -0.07 0.31 -0.01 0.00 0.02 6 6 0.03 -0.00 -0.03 0.13 -0.03 -0.11 0.01 -0.00 -0.01 7 6 -0.02 0.02 -0.02 -0.11 0.08 -0.09 -0.01 0.01 -0.01 8 6 -0.00 -0.01 0.03 -0.02 -0.04 0.14 -0.00 -0.00 0.02 9 6 0.02 -0.00 -0.02 0.14 -0.04 -0.09 0.02 -0.01 -0.00 10 6 -0.01 0.01 -0.02 -0.10 0.09 -0.12 -0.02 0.01 -0.01 11 1 -0.07 0.07 -0.06 -0.18 0.13 -0.17 0.03 -0.02 0.02 12 1 -0.11 0.03 0.05 -0.30 0.09 0.15 0.01 -0.00 -0.00 13 1 0.00 0.01 -0.05 0.02 0.06 -0.24 0.00 0.01 -0.03 14 1 0.05 -0.04 0.03 0.29 -0.19 0.16 0.02 -0.01 0.01 15 1 0.08 -0.02 -0.06 0.23 -0.06 -0.17 -0.01 0.00 0.01 16 6 0.09 -0.11 0.01 -0.03 0.06 0.01 -0.09 -0.04 -0.06 17 6 -0.06 0.04 -0.00 0.03 -0.04 -0.01 -0.10 0.28 0.09 18 6 0.00 -0.03 -0.01 -0.00 0.02 0.01 -0.03 -0.12 -0.06 19 6 0.03 0.00 0.01 -0.03 0.00 -0.01 0.18 -0.03 0.04 20 6 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.10 0.13 0.02 21 6 -0.00 -0.03 -0.01 0.01 0.03 0.01 -0.07 -0.15 -0.09 22 6 0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.19 -0.00 0.05 23 1 0.07 -0.01 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.01 24 1 0.06 0.11 0.06 -0.03 -0.06 -0.03 0.07 0.20 0.10 25 1 0.01 -0.00 0.00 -0.01 0.01 0.00 0.15 -0.18 -0.04 26 1 -0.06 -0.00 -0.02 0.08 0.01 0.03 -0.44 -0.08 -0.16 27 1 -0.01 -0.05 -0.02 0.01 0.05 0.03 -0.06 -0.20 -0.10 28 1 0.68 -0.04 0.31 -0.35 0.02 -0.15 -0.45 -0.09 -0.21 29 1 -0.01 0.07 -0.04 -0.03 -0.02 0.03 0.20 -0.14 0.04 30 1 -0.52 0.03 -0.19 0.26 -0.02 0.11 0.12 -0.02 0.06 58 59 60 A A A Frequencies -- 1359.8470 1362.9104 1405.9326 Red. masses -- 1.4910 1.4768 6.0709 Frc consts -- 1.6244 1.6163 7.0702 IR Inten -- 1.1218 2.0797 116.1471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.02 -0.00 0.01 -0.00 -0.01 -0.00 2 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.30 0.18 -0.09 3 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.25 0.11 -0.01 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.30 -0.15 0.05 5 6 -0.01 -0.01 0.05 -0.01 0.00 0.01 0.19 -0.10 0.03 6 6 -0.11 0.04 0.03 -0.02 0.01 0.01 0.10 -0.03 -0.05 7 6 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.08 0.02 0.04 8 6 0.01 0.03 -0.10 0.00 0.00 -0.02 -0.02 0.00 0.02 9 6 -0.03 0.01 0.01 -0.00 0.00 0.00 0.03 0.02 -0.09 10 6 0.09 -0.05 0.03 0.01 -0.01 0.00 0.06 -0.04 0.06 11 1 -0.40 0.27 -0.29 -0.06 0.04 -0.04 -0.33 0.21 -0.20 12 1 -0.22 0.07 0.11 -0.03 0.01 0.02 -0.44 0.15 0.17 13 1 -0.03 -0.08 0.32 -0.01 -0.01 0.05 -0.04 -0.01 0.10 14 1 0.22 -0.14 0.12 0.05 -0.03 0.02 -0.14 0.06 0.01 15 1 0.49 -0.13 -0.32 0.09 -0.02 -0.06 -0.26 0.07 0.16 16 6 0.00 0.01 0.00 -0.03 -0.02 -0.02 0.02 0.01 -0.00 17 6 -0.00 -0.01 -0.00 -0.02 0.06 0.02 -0.01 0.00 0.00 18 6 -0.01 -0.02 -0.01 0.06 0.08 0.05 -0.00 -0.00 -0.00 19 6 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.00 0.00 20 6 -0.01 0.02 0.00 0.06 -0.08 -0.02 0.00 -0.00 0.00 21 6 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 22 6 0.02 0.01 0.01 -0.09 -0.03 -0.04 -0.01 0.00 -0.00 23 1 -0.09 -0.00 -0.03 0.52 0.01 0.16 0.05 0.01 0.01 24 1 -0.01 -0.03 -0.02 0.09 0.21 0.11 0.02 0.04 0.02 25 1 0.04 -0.05 -0.01 -0.21 0.25 0.05 -0.02 0.03 0.01 26 1 0.04 0.01 0.01 -0.29 -0.04 -0.10 -0.02 0.00 -0.01 27 1 0.03 0.09 0.05 -0.18 -0.50 -0.27 -0.01 -0.02 -0.01 28 1 -0.05 0.00 -0.02 -0.06 -0.02 -0.03 -0.10 -0.01 -0.03 29 1 -0.01 0.01 -0.00 0.05 -0.02 0.01 0.02 -0.05 0.02 30 1 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.05 -0.00 0.09 61 62 63 A A A Frequencies -- 1445.7102 1478.1116 1486.0442 Red. masses -- 1.4880 2.1559 1.8482 Frc consts -- 1.8324 2.7753 2.4047 IR Inten -- 4.8198 9.8297 2.2984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.03 2 6 -0.01 -0.00 0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 3 7 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.02 0.03 -0.14 0.00 -0.00 0.00 6 6 0.00 0.00 -0.01 0.06 -0.05 0.07 -0.00 0.00 0.00 7 6 0.01 -0.01 0.01 -0.14 0.07 -0.02 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.01 0.02 0.02 -0.09 0.00 -0.00 -0.00 9 6 -0.01 0.00 0.00 0.14 -0.06 -0.01 -0.00 -0.00 0.00 10 6 0.01 -0.00 -0.00 -0.10 0.03 0.05 -0.00 0.00 -0.00 11 1 0.01 -0.00 -0.00 0.11 -0.11 0.20 0.01 -0.01 0.00 12 1 0.02 -0.00 -0.02 -0.32 0.06 0.27 0.01 -0.00 -0.00 13 1 0.00 0.01 -0.04 -0.06 -0.16 0.58 0.00 -0.00 0.01 14 1 -0.04 0.03 -0.03 0.33 -0.25 0.29 0.02 -0.01 0.01 15 1 -0.02 0.01 0.01 -0.03 -0.03 0.14 0.02 -0.01 -0.01 16 6 0.14 0.03 0.07 0.00 0.00 0.00 -0.02 0.01 -0.01 17 6 -0.03 -0.04 -0.03 0.00 -0.00 -0.00 0.09 -0.09 -0.01 18 6 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.08 -0.01 -0.03 19 6 0.05 0.03 0.03 0.00 0.00 0.00 0.08 0.06 0.05 20 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.07 -0.07 -0.01 21 6 -0.02 -0.06 -0.03 -0.00 -0.00 -0.00 -0.09 -0.07 -0.06 22 6 -0.02 0.03 0.01 -0.00 0.00 0.00 0.02 0.08 0.04 23 1 0.08 0.05 0.04 0.00 0.00 0.00 -0.13 0.08 -0.01 24 1 0.10 0.23 0.13 0.00 0.01 0.01 0.07 0.35 0.17 25 1 -0.12 0.16 0.03 -0.01 0.01 0.00 -0.31 0.40 0.08 26 1 -0.14 0.02 -0.03 -0.01 0.00 -0.00 -0.31 0.05 -0.07 27 1 0.00 0.08 0.04 0.00 0.01 0.01 -0.03 0.16 0.06 28 1 -0.44 -0.05 -0.20 -0.00 0.00 -0.01 0.21 0.04 0.10 29 1 -0.40 0.47 -0.12 -0.04 0.07 -0.02 0.20 -0.33 0.07 30 1 -0.28 -0.08 -0.27 -0.05 -0.01 -0.05 0.27 0.08 0.25 64 65 66 A A A Frequencies -- 1527.6084 1529.9134 1577.5752 Red. masses -- 2.2584 2.1349 2.4681 Frc consts -- 3.1051 2.9441 3.6191 IR Inten -- 20.6536 7.9378 50.6414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.04 -0.02 0.02 -0.18 0.06 -0.10 2 6 -0.04 0.02 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.02 3 7 -0.04 0.02 -0.01 -0.02 0.01 -0.00 0.02 -0.00 -0.01 4 8 0.03 -0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 5 6 0.13 -0.06 0.00 0.05 -0.02 0.00 0.00 -0.00 0.01 6 6 -0.08 0.01 0.09 -0.03 0.00 0.03 0.01 -0.00 -0.01 7 6 -0.07 0.07 -0.11 -0.03 0.02 -0.04 -0.00 -0.00 0.02 8 6 0.08 -0.05 0.04 0.03 -0.02 0.02 0.01 0.01 -0.04 9 6 -0.10 0.02 0.07 -0.04 0.01 0.02 -0.00 -0.00 0.02 10 6 -0.05 0.05 -0.08 -0.01 0.02 -0.03 -0.01 0.01 -0.01 11 1 0.32 -0.19 0.14 0.11 -0.07 0.05 0.02 -0.02 0.01 12 1 0.39 -0.12 -0.20 0.13 -0.04 -0.07 0.01 -0.01 0.01 13 1 0.11 -0.02 -0.10 0.04 -0.01 -0.04 -0.01 -0.02 0.07 14 1 0.34 -0.20 0.14 0.12 -0.07 0.05 -0.01 -0.00 0.01 15 1 0.40 -0.13 -0.18 0.14 -0.04 -0.06 -0.03 0.01 0.01 16 6 0.02 -0.01 0.00 -0.01 0.03 0.01 0.22 -0.02 0.08 17 6 0.02 0.03 0.02 -0.08 -0.08 -0.06 -0.06 -0.03 -0.03 18 6 0.01 -0.04 -0.01 -0.02 0.10 0.04 0.02 0.06 0.03 19 6 -0.05 0.00 -0.01 0.14 -0.01 0.04 0.05 -0.04 -0.00 20 6 0.02 0.03 0.02 -0.05 -0.06 -0.04 -0.07 0.06 0.01 21 6 0.00 -0.04 -0.02 -0.00 0.12 0.05 0.05 -0.00 0.01 22 6 -0.04 0.01 -0.01 0.11 -0.02 0.02 -0.04 -0.01 -0.02 23 1 0.17 0.02 0.06 -0.42 -0.07 -0.15 0.06 -0.01 0.01 24 1 0.07 0.11 0.07 -0.18 -0.30 -0.18 0.02 -0.09 -0.03 25 1 0.06 -0.01 0.01 -0.13 0.00 -0.04 0.11 -0.17 -0.04 26 1 0.17 0.02 0.06 -0.44 -0.06 -0.15 -0.05 -0.06 -0.04 27 1 0.07 0.10 0.07 -0.19 -0.29 -0.18 -0.09 -0.21 -0.13 28 1 -0.05 -0.02 -0.03 0.08 0.05 0.04 -0.34 -0.12 -0.16 29 1 0.00 -0.03 0.00 -0.07 0.13 -0.02 0.14 -0.45 0.07 30 1 0.02 0.01 0.02 -0.09 -0.04 -0.08 0.40 0.17 0.41 67 68 69 A A A Frequencies -- 1608.6764 1618.4933 1634.7927 Red. masses -- 4.8862 4.8695 5.2950 Frc consts -- 7.4500 7.5154 8.3377 IR Inten -- 2.7000 2.6780 14.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.07 -0.03 0.04 -0.00 0.00 -0.00 2 6 0.01 -0.02 0.02 0.00 0.01 -0.01 0.03 -0.02 0.01 3 7 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 4 8 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 5 6 0.01 0.07 -0.23 -0.01 -0.01 0.03 -0.17 0.09 -0.04 6 6 -0.13 0.01 0.15 0.02 -0.00 -0.02 0.25 -0.10 -0.04 7 6 0.02 0.04 -0.16 -0.00 -0.00 0.02 -0.25 0.14 -0.09 8 6 -0.07 -0.08 0.34 0.01 0.01 -0.04 0.13 -0.07 0.03 9 6 0.11 0.02 -0.21 -0.02 0.00 0.03 -0.25 0.10 0.05 10 6 0.06 -0.08 0.17 -0.00 0.01 -0.02 0.25 -0.14 0.09 11 1 -0.30 0.16 -0.05 0.04 -0.01 0.00 -0.26 0.20 -0.25 12 1 -0.28 0.13 -0.01 0.04 -0.02 -0.00 0.25 -0.04 -0.24 13 1 0.03 0.15 -0.52 -0.00 -0.02 0.06 0.15 -0.06 -0.04 14 1 0.13 -0.03 -0.11 -0.01 0.00 0.02 0.25 -0.19 0.24 15 1 0.26 -0.10 -0.07 -0.03 0.01 0.01 -0.25 0.03 0.25 16 6 0.02 0.00 0.01 -0.12 0.03 -0.04 0.01 0.00 0.00 17 6 0.02 -0.03 -0.01 0.19 -0.20 -0.02 -0.02 -0.01 -0.01 18 6 -0.00 0.03 0.01 -0.05 0.16 0.05 0.02 0.02 0.01 19 6 0.03 -0.02 -0.00 0.16 -0.11 0.00 -0.03 -0.01 -0.01 20 6 -0.04 0.04 0.01 -0.20 0.24 0.04 0.01 0.01 0.01 21 6 0.02 -0.02 -0.01 0.08 -0.16 -0.05 -0.02 -0.02 -0.01 22 6 -0.03 0.01 -0.00 -0.18 0.08 -0.02 0.03 0.01 0.01 23 1 0.04 0.01 0.02 0.25 0.11 0.12 -0.04 0.00 -0.01 24 1 0.03 0.00 0.01 0.19 0.08 0.09 0.00 0.03 0.01 25 1 0.05 -0.07 -0.01 0.28 -0.35 -0.07 0.01 0.01 0.01 26 1 -0.03 -0.03 -0.02 -0.16 -0.14 -0.11 0.04 -0.00 0.01 27 1 -0.03 -0.04 -0.03 -0.18 -0.13 -0.11 -0.01 -0.04 -0.02 28 1 -0.01 -0.01 -0.01 0.31 0.11 0.15 -0.01 -0.00 -0.00 29 1 0.03 -0.06 0.00 -0.04 0.15 -0.02 0.01 -0.01 0.00 30 1 0.06 0.02 0.05 -0.10 -0.07 -0.11 0.01 0.00 0.01 70 71 72 A A A Frequencies -- 1637.6304 1965.6122 3131.7756 Red. masses -- 5.2630 13.0163 1.0551 Frc consts -- 8.3159 29.6302 6.0972 IR Inten -- 2.1851 241.0275 1.7108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.00 -0.00 0.05 -0.03 0.04 2 6 -0.01 0.00 -0.00 -0.49 0.40 -0.30 -0.00 0.00 -0.00 3 7 -0.00 -0.00 0.00 0.51 -0.38 0.26 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.16 0.06 0.01 0.00 0.00 -0.00 5 6 0.02 -0.01 0.00 0.09 -0.03 -0.03 -0.00 -0.00 0.00 6 6 -0.03 0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 7 6 0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.00 8 6 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 9 6 0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 10 6 -0.03 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 11 1 0.03 -0.02 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 12 1 -0.02 0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 13 1 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 14 1 -0.02 0.02 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 15 1 0.03 -0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.00 0.00 16 6 -0.00 0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.13 -0.11 -0.09 0.01 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.16 0.21 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.23 -0.09 -0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.09 0.08 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.15 -0.20 -0.13 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.25 0.10 0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.37 0.06 -0.08 0.00 -0.00 0.01 0.00 -0.01 -0.00 24 1 0.05 0.33 0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.13 0.06 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.34 -0.06 0.07 -0.00 0.00 0.00 -0.00 0.01 0.01 27 1 -0.07 -0.37 -0.18 0.00 0.01 0.00 0.05 -0.02 0.00 28 1 0.02 0.02 0.01 0.01 -0.00 0.02 -0.01 0.05 0.01 29 1 -0.02 0.03 0.01 -0.01 0.00 0.03 -0.37 -0.39 -0.44 30 1 -0.01 -0.02 -0.00 -0.02 -0.01 0.02 -0.13 0.70 0.02 73 74 75 A A A Frequencies -- 3157.3227 3162.7505 3166.0110 Red. masses -- 1.0855 1.0871 1.0858 Frc consts -- 6.3758 6.4069 6.4128 IR Inten -- 4.3101 0.0745 1.2008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.04 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.03 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.00 0.10 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.21 -0.40 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.54 -0.25 -0.01 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.33 -0.01 0.50 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.08 -0.16 16 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 19 6 0.01 -0.03 -0.01 0.01 -0.05 -0.02 0.00 -0.00 -0.00 20 6 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 21 6 -0.04 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 22 6 0.01 -0.05 -0.02 -0.01 0.04 0.02 -0.00 0.00 0.00 23 1 -0.10 0.55 0.20 0.09 -0.51 -0.18 0.00 -0.00 -0.00 24 1 0.48 -0.22 0.05 -0.18 0.08 -0.02 -0.00 0.00 -0.00 25 1 -0.30 -0.21 -0.17 -0.21 -0.15 -0.12 -0.00 -0.00 -0.00 26 1 -0.07 0.36 0.13 -0.11 0.59 0.22 -0.00 0.00 0.00 27 1 0.17 -0.08 0.01 0.35 -0.16 0.03 0.00 -0.00 0.00 28 1 0.02 -0.08 -0.02 -0.02 0.05 0.01 0.00 -0.00 -0.00 29 1 0.01 0.01 0.01 0.02 0.02 0.03 0.00 0.00 0.00 30 1 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3171.5707 3174.4362 3176.3255 Red. masses -- 1.0905 1.0891 1.0904 Frc consts -- 6.4629 6.4659 6.4819 IR Inten -- 4.8936 6.8980 13.6577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.03 0.00 -0.05 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.02 0.03 -0.05 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.11 0.00 -0.17 0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.25 -0.30 0.58 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.10 0.05 -0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.34 -0.01 0.52 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.10 0.11 -0.22 0.00 -0.00 0.00 16 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.02 -0.07 -0.02 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 19 6 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 20 6 0.03 0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 21 6 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 22 6 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 23 1 0.07 -0.38 -0.14 -0.00 0.00 0.00 -0.05 0.25 0.09 24 1 0.40 -0.18 0.04 0.00 -0.00 0.00 -0.13 0.06 -0.01 25 1 -0.37 -0.26 -0.22 0.00 0.00 0.00 0.16 0.11 0.10 26 1 0.04 -0.18 -0.07 0.00 -0.00 -0.00 -0.03 0.15 0.06 27 1 -0.39 0.18 -0.03 0.00 -0.00 0.00 0.07 -0.03 0.01 28 1 -0.10 0.35 0.10 -0.00 0.00 0.00 -0.23 0.81 0.23 29 1 -0.05 -0.05 -0.06 -0.00 -0.00 -0.01 -0.06 -0.07 -0.08 30 1 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.04 -0.18 -0.00 79 80 81 A A A Frequencies -- 3179.8699 3186.4472 3188.0294 Red. masses -- 1.0930 1.0929 1.0972 Frc consts -- 6.5115 6.5380 6.5703 IR Inten -- 25.6730 15.8679 13.5742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.06 0.03 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.14 0.00 -0.21 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.14 -0.17 0.33 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.66 -0.30 -0.01 -0.01 0.00 0.00 14 1 0.00 0.00 -0.00 0.10 0.00 -0.17 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 0.17 -0.20 0.38 -0.00 0.01 -0.01 16 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.02 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 19 6 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.01 20 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 21 6 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.00 22 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 23 1 0.04 -0.22 -0.08 0.00 -0.00 -0.00 0.03 -0.17 -0.06 24 1 0.46 -0.21 0.05 0.00 -0.00 0.00 0.40 -0.19 0.04 25 1 0.19 0.14 0.11 0.01 0.00 0.00 0.46 0.32 0.27 26 1 0.06 -0.33 -0.13 -0.00 0.01 0.00 -0.08 0.44 0.17 27 1 0.62 -0.28 0.05 -0.01 0.00 -0.00 -0.33 0.15 -0.03 28 1 -0.03 0.09 0.03 0.00 -0.00 -0.00 0.02 -0.08 -0.02 29 1 0.03 0.03 0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 30 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 82 83 84 A A A Frequencies -- 3194.3731 3201.8722 3216.4622 Red. masses -- 1.0949 1.0935 1.1145 Frc consts -- 6.5824 6.6051 6.7932 IR Inten -- 7.9360 3.8187 4.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.09 -0.04 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.03 0.03 -0.06 0.00 -0.00 0.01 0.00 -0.00 0.00 7 6 0.02 -0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 8 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.00 -0.00 0.00 10 6 0.01 0.00 -0.01 0.04 0.00 -0.07 -0.00 0.00 0.00 11 1 -0.11 -0.00 0.16 -0.50 -0.01 0.77 0.02 -0.00 -0.02 12 1 -0.03 0.03 -0.06 0.12 -0.15 0.28 -0.00 0.00 -0.00 13 1 -0.26 0.12 0.00 0.14 -0.07 -0.00 -0.00 0.00 0.00 14 1 -0.25 -0.00 0.38 0.05 0.00 -0.08 -0.00 -0.00 0.00 15 1 0.30 -0.35 0.67 -0.03 0.03 -0.07 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.03 -0.00 28 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.06 0.23 0.06 29 1 0.00 0.00 0.00 0.02 0.02 0.02 0.37 0.38 0.45 30 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.13 0.65 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 223.09971 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1568.334276 8745.639222 9059.074135 X 0.999995 -0.003085 0.001171 Y 0.003002 0.997875 0.065088 Z -0.001369 -0.065085 0.997879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05523 0.00990 0.00956 Rotational constants (GHZ): 1.15074 0.20636 0.19922 1 imaginary frequencies ignored. Zero-point vibrational energy 621191.1 (Joules/Mol) 148.46822 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.31 45.46 48.92 92.41 149.48 (Kelvin) 162.48 236.75 274.78 356.62 409.98 525.06 575.54 591.65 593.53 664.46 687.73 700.74 723.93 778.48 812.35 830.09 913.96 915.45 1003.36 1011.17 1056.14 1076.19 1102.06 1140.87 1170.13 1217.44 1220.72 1329.72 1333.98 1372.68 1402.91 1408.78 1412.82 1431.66 1437.27 1462.27 1464.59 1507.02 1507.90 1545.93 1588.46 1601.28 1642.55 1702.80 1705.92 1734.33 1736.92 1759.19 1865.59 1881.48 1911.51 1956.52 1960.92 2022.82 2080.05 2126.67 2138.09 2197.89 2201.20 2269.78 2314.53 2328.65 2352.10 2356.18 2828.08 4505.93 4542.68 4550.49 4555.18 4563.18 4567.31 4570.02 4575.12 4584.59 4586.86 4595.99 4606.78 4627.77 Zero-point correction= 0.236599 (Hartree/Particle) Thermal correction to Energy= 0.251021 Thermal correction to Enthalpy= 0.251965 Thermal correction to Gibbs Free Energy= 0.192281 Sum of electronic and zero-point Energies= -709.237204 Sum of electronic and thermal Energies= -709.222782 Sum of electronic and thermal Enthalpies= -709.221838 Sum of electronic and thermal Free Energies= -709.281522 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 157.518 55.853 125.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.110 Rotational 0.889 2.981 33.185 Vibrational 155.740 49.891 50.319 Vibration 1 0.593 1.986 7.053 Vibration 2 0.594 1.983 5.726 Vibration 3 0.594 1.983 5.581 Vibration 4 0.597 1.971 4.323 Vibration 5 0.605 1.946 3.380 Vibration 6 0.607 1.939 3.218 Vibration 7 0.623 1.886 2.497 Vibration 8 0.634 1.852 2.218 Vibration 9 0.661 1.766 1.746 Vibration 10 0.683 1.702 1.504 Vibration 11 0.738 1.544 1.101 Vibration 12 0.766 1.470 0.963 Vibration 13 0.775 1.446 0.922 Vibration 14 0.776 1.443 0.918 Vibration 15 0.820 1.335 0.761 Vibration 16 0.834 1.299 0.715 Vibration 17 0.843 1.279 0.691 Vibration 18 0.858 1.243 0.650 Vibration 19 0.896 1.159 0.563 Vibration 20 0.920 1.108 0.515 Vibration 21 0.933 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.360426D-88 -88.443184 -203.647958 Total V=0 0.242541D+21 20.384786 46.937704 Vib (Bot) 0.689621-103 -103.161389 -237.537877 Vib (Bot) 1 0.127899D+02 1.106868 2.548657 Vib (Bot) 2 0.655181D+01 0.816361 1.879742 Vib (Bot) 3 0.608736D+01 0.784429 1.806215 Vib (Bot) 4 0.321355D+01 0.506986 1.167378 Vib (Bot) 5 0.197387D+01 0.295319 0.679997 Vib (Bot) 6 0.181246D+01 0.258269 0.594687 Vib (Bot) 7 0.122686D+01 0.088793 0.204454 Vib (Bot) 8 0.104757D+01 0.020182 0.046471 Vib (Bot) 9 0.788213D+00 -0.103356 -0.237986 Vib (Bot) 10 0.672938D+00 -0.172025 -0.396103 Vib (Bot) 11 0.500596D+00 -0.300513 -0.691957 Vib (Bot) 12 0.445566D+00 -0.351088 -0.808410 Vib (Bot) 13 0.429843D+00 -0.366691 -0.844336 Vib (Bot) 14 0.428065D+00 -0.368490 -0.848479 Vib (Bot) 15 0.367743D+00 -0.434456 -1.000371 Vib (Bot) 16 0.350494D+00 -0.455320 -1.048413 Vib (Bot) 17 0.341315D+00 -0.466845 -1.074950 Vib (Bot) 18 0.325727D+00 -0.487147 -1.121697 Vib (Bot) 19 0.292520D+00 -0.533844 -1.229221 Vib (Bot) 20 0.274033D+00 -0.562197 -1.294506 Vib (Bot) 21 0.264931D+00 -0.576868 -1.328288 Vib (V=0) 0.464067D+06 5.666581 13.047785 Vib (V=0) 1 0.132997D+02 1.123841 2.587740 Vib (V=0) 2 0.707086D+01 0.849472 1.955983 Vib (V=0) 3 0.660786D+01 0.820061 1.888260 Vib (V=0) 4 0.375222D+01 0.574288 1.322348 Vib (V=0) 5 0.253621D+01 0.404186 0.930673 Vib (V=0) 6 0.238017D+01 0.376607 0.867170 Vib (V=0) 7 0.182483D+01 0.261222 0.601487 Vib (V=0) 8 0.166078D+01 0.220311 0.507284 Vib (V=0) 9 0.143342D+01 0.156375 0.360066 Vib (V=0) 10 0.133836D+01 0.126572 0.291444 Vib (V=0) 11 0.120753D+01 0.081897 0.188575 Vib (V=0) 12 0.116972D+01 0.068083 0.156767 Vib (V=0) 13 0.115937D+01 0.064221 0.147874 Vib (V=0) 14 0.115821D+01 0.063787 0.146875 Vib (V=0) 15 0.112067D+01 0.049479 0.113929 Vib (V=0) 16 0.111061D+01 0.045562 0.104910 Vib (V=0) 17 0.110539D+01 0.043515 0.100197 Vib (V=0) 18 0.109674D+01 0.040103 0.092342 Vib (V=0) 19 0.107928D+01 0.033135 0.076296 Vib (V=0) 20 0.107017D+01 0.029453 0.067818 Vib (V=0) 21 0.106585D+01 0.027697 0.063774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130979D+09 8.117202 18.690549 Rotational 0.399027D+07 6.601003 15.199370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004451 0.000003773 -0.000005902 2 6 -0.000003357 -0.000001040 -0.000008693 3 7 -0.000000674 -0.000000074 0.000013088 4 8 0.000004587 -0.000000406 -0.000006038 5 6 0.000000301 -0.000000496 0.000003063 6 6 0.000000235 0.000000025 -0.000000408 7 6 0.000000293 0.000000661 -0.000000243 8 6 0.000000124 0.000000389 -0.000000243 9 6 -0.000000087 0.000000551 -0.000000064 10 6 0.000000539 0.000000555 0.000000474 11 1 0.000000225 0.000000152 -0.000000091 12 1 0.000000446 0.000000553 0.000000084 13 1 0.000000280 0.000000620 -0.000000213 14 1 0.000000038 0.000000397 -0.000000346 15 1 -0.000000322 0.000000096 0.000000096 16 6 0.000001648 -0.000001781 0.000000830 17 6 -0.000000092 -0.000000224 -0.000000095 18 6 0.000000301 0.000000051 0.000000422 19 6 -0.000000910 0.000000261 0.000000206 20 6 -0.000000406 -0.000000261 0.000000018 21 6 -0.000000046 -0.000000329 0.000000488 22 6 -0.000000700 -0.000000014 -0.000000094 23 1 0.000000071 -0.000000644 -0.000000035 24 1 -0.000000520 -0.000000519 0.000000080 25 1 -0.000000633 -0.000000188 0.000000080 26 1 -0.000000223 0.000000103 0.000000230 27 1 -0.000000317 -0.000000575 -0.000000364 28 1 0.000000633 -0.000000325 0.000001795 29 1 0.000001462 -0.000000432 -0.000002048 30 1 0.000001555 -0.000000878 0.000003924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013088 RMS 0.000002210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007861 RMS 0.000001279 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05797 0.00097 0.00339 0.00498 0.00727 Eigenvalues --- 0.01544 0.01590 0.01618 0.01669 0.01683 Eigenvalues --- 0.01746 0.01760 0.02064 0.02209 0.02233 Eigenvalues --- 0.02270 0.02288 0.02433 0.02440 0.02593 Eigenvalues --- 0.02632 0.02759 0.02788 0.02844 0.02844 Eigenvalues --- 0.03330 0.03638 0.03946 0.06476 0.08626 Eigenvalues --- 0.08978 0.10848 0.10928 0.11008 0.11499 Eigenvalues --- 0.11552 0.11918 0.12042 0.12363 0.12406 Eigenvalues --- 0.12639 0.12741 0.12849 0.17576 0.18162 Eigenvalues --- 0.19121 0.19324 0.19393 0.19553 0.19580 Eigenvalues --- 0.20030 0.20394 0.22149 0.28202 0.28350 Eigenvalues --- 0.30787 0.32612 0.33337 0.35226 0.35436 Eigenvalues --- 0.35459 0.35490 0.35548 0.35624 0.35681 Eigenvalues --- 0.35759 0.35808 0.35874 0.35968 0.36370 Eigenvalues --- 0.36499 0.40918 0.40947 0.41636 0.42106 Eigenvalues --- 0.45274 0.45421 0.45788 0.45921 0.50318 Eigenvalues --- 0.50487 0.51103 0.62585 0.95788 Eigenvectors required to have negative eigenvalues: R1 A10 D12 A9 D9 1 0.75698 0.49811 0.16515 0.15315 -0.14258 A2 R2 A3 R5 A8 1 -0.12776 -0.12175 -0.11875 -0.10538 -0.08457 Angle between quadratic step and forces= 75.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029566 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10875 0.00000 0.00000 0.00010 0.00010 4.10884 R2 2.59272 -0.00000 0.00000 -0.00000 -0.00000 2.59272 R3 2.04607 -0.00000 0.00000 -0.00000 -0.00000 2.04607 R4 2.04668 -0.00000 0.00000 -0.00000 -0.00000 2.04667 R5 2.28674 0.00000 0.00000 0.00001 0.00001 2.28675 R6 2.72770 0.00000 0.00000 0.00000 0.00000 2.72770 R7 2.31461 0.00001 0.00000 0.00001 0.00001 2.31462 R8 2.65654 -0.00000 0.00000 -0.00000 -0.00000 2.65654 R9 2.64547 -0.00000 0.00000 -0.00000 -0.00000 2.64546 R10 2.61853 -0.00000 0.00000 0.00000 0.00000 2.61853 R11 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R12 2.63320 -0.00000 0.00000 -0.00000 -0.00000 2.63320 R13 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R14 2.62666 -0.00000 0.00000 0.00000 0.00000 2.62666 R15 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R16 2.62571 -0.00000 0.00000 -0.00000 -0.00000 2.62571 R17 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R18 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R19 2.76303 -0.00000 0.00000 -0.00000 -0.00000 2.76303 R20 2.04639 -0.00000 0.00000 -0.00000 -0.00000 2.04639 R21 2.65150 -0.00000 0.00000 -0.00000 -0.00000 2.65150 R22 2.64994 -0.00000 0.00000 -0.00000 -0.00000 2.64994 R23 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R24 2.04684 -0.00000 0.00000 -0.00000 -0.00000 2.04684 R25 2.63266 -0.00000 0.00000 -0.00000 -0.00000 2.63266 R26 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R27 2.62909 -0.00000 0.00000 -0.00000 -0.00000 2.62909 R28 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R29 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62293 R30 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R31 2.04901 -0.00000 0.00000 -0.00000 -0.00000 2.04901 A1 1.85255 -0.00001 0.00000 -0.00006 -0.00006 1.85249 A2 1.62099 0.00000 0.00000 0.00008 0.00008 1.62106 A3 1.62514 -0.00000 0.00000 -0.00011 -0.00011 1.62503 A4 2.07090 -0.00000 0.00000 0.00000 0.00000 2.07091 A5 2.10045 0.00000 0.00000 0.00001 0.00001 2.10046 A6 2.02353 0.00000 0.00000 0.00003 0.00003 2.02356 A7 1.76925 0.00000 0.00000 0.00002 0.00002 1.76927 A8 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A9 2.42357 -0.00000 0.00000 -0.00003 -0.00003 2.42354 A10 2.48695 -0.00001 0.00000 -0.00004 -0.00004 2.48691 A11 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A12 2.11216 -0.00000 0.00000 -0.00001 -0.00001 2.11215 A13 2.07591 0.00000 0.00000 0.00000 0.00000 2.07592 A14 2.09855 -0.00000 0.00000 -0.00000 -0.00000 2.09855 A15 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 A16 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A17 2.10272 0.00000 0.00000 0.00000 0.00000 2.10272 A18 2.08462 -0.00000 0.00000 -0.00000 -0.00000 2.08462 A19 2.09584 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A20 2.08714 -0.00000 0.00000 0.00000 0.00000 2.08714 A21 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A22 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A23 2.10147 -0.00000 0.00000 -0.00000 -0.00000 2.10147 A24 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A25 2.08542 0.00000 0.00000 0.00000 0.00000 2.08543 A26 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A27 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A28 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09056 A29 2.19870 -0.00000 0.00000 -0.00000 -0.00000 2.19870 A30 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06281 A31 2.01412 0.00000 0.00000 0.00000 0.00000 2.01412 A32 2.14676 0.00000 0.00000 0.00000 0.00000 2.14676 A33 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A34 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 A35 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A36 2.09455 0.00000 0.00000 0.00001 0.00001 2.09455 A37 2.07879 -0.00000 0.00000 -0.00000 -0.00000 2.07879 A38 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A39 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A40 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A41 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A42 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A43 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A44 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A45 2.09623 0.00000 0.00000 0.00000 0.00000 2.09623 A46 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A47 2.11526 -0.00000 0.00000 -0.00000 -0.00000 2.11526 A48 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A49 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 D1 0.18960 0.00000 0.00000 0.00009 0.00009 0.18969 D2 -2.92405 0.00000 0.00000 0.00018 0.00018 -2.92386 D3 -1.92147 0.00000 0.00000 0.00007 0.00007 -1.92141 D4 1.24807 0.00000 0.00000 0.00016 0.00016 1.24823 D5 2.33380 -0.00000 0.00000 0.00004 0.00004 2.33385 D6 -0.77984 -0.00000 0.00000 0.00014 0.00014 -0.77970 D7 1.63891 -0.00000 0.00000 -0.00009 -0.00009 1.63882 D8 -1.64106 -0.00000 0.00000 -0.00008 -0.00008 -1.64113 D9 -2.85404 -0.00000 0.00000 -0.00003 -0.00003 -2.85407 D10 0.14918 0.00000 0.00000 -0.00002 -0.00002 0.14916 D11 -0.16909 0.00000 0.00000 0.00007 0.00007 -0.16902 D12 2.83413 0.00000 0.00000 0.00009 0.00009 2.83422 D13 -0.02639 0.00000 0.00000 -0.00000 -0.00000 -0.02639 D14 3.07832 -0.00000 0.00000 -0.00013 -0.00013 3.07819 D15 2.89053 -0.00000 0.00000 -0.00034 -0.00034 2.89019 D16 -0.24844 -0.00000 0.00000 -0.00034 -0.00034 -0.24877 D17 -0.20941 0.00000 0.00000 -0.00020 -0.00020 -0.20961 D18 2.93481 0.00000 0.00000 -0.00019 -0.00019 2.93462 D19 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D20 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D21 -0.00569 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D22 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D23 3.14119 -0.00000 0.00000 -0.00001 -0.00001 3.14118 D24 -0.00573 0.00000 0.00000 -0.00000 -0.00000 -0.00574 D25 0.00219 -0.00000 0.00000 0.00000 0.00000 0.00219 D26 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D27 0.00583 0.00000 0.00000 0.00001 0.00001 0.00584 D28 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D29 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13810 D30 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D31 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D32 3.13868 -0.00000 0.00000 -0.00001 -0.00001 3.13867 D33 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D34 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D35 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D36 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D37 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D38 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D39 0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D40 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D41 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D42 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D43 -0.18717 -0.00000 0.00000 -0.00002 -0.00002 -0.18719 D44 2.94514 -0.00000 0.00000 -0.00002 -0.00002 2.94512 D45 3.08941 -0.00000 0.00000 -0.00004 -0.00004 3.08938 D46 -0.06146 -0.00000 0.00000 -0.00004 -0.00004 -0.06150 D47 3.12678 0.00000 0.00000 0.00000 0.00000 3.12679 D48 -0.02698 0.00000 0.00000 0.00001 0.00001 -0.02697 D49 -0.00562 0.00000 0.00000 0.00000 0.00000 -0.00562 D50 3.12380 0.00000 0.00000 0.00001 0.00001 3.12381 D51 -3.12336 -0.00000 0.00000 -0.00000 -0.00000 -3.12336 D52 0.02246 -0.00000 0.00000 -0.00000 -0.00000 0.02245 D53 0.00942 -0.00000 0.00000 -0.00000 -0.00000 0.00942 D54 -3.12795 -0.00000 0.00000 -0.00000 -0.00000 -3.12795 D55 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D56 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D57 -3.13078 -0.00000 0.00000 -0.00001 -0.00001 -3.13079 D58 0.00721 -0.00000 0.00000 -0.00001 -0.00001 0.00720 D59 0.00452 0.00000 0.00000 0.00000 0.00000 0.00453 D60 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D61 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D62 0.00333 0.00000 0.00000 0.00001 0.00001 0.00333 D63 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D64 3.13623 0.00000 0.00000 0.00000 0.00000 3.13624 D65 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D66 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D67 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D68 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D69 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D70 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.367855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1743 -DE/DX = 0.0 ! ! R2 R(1,16) 1.372 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0827 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0831 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2101 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4434 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2248 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4058 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3999 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3857 -DE/DX = 0.0 ! ! R11 R(6,15) 1.0823 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3934 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0835 -DE/DX = 0.0 ! ! R14 R(8,9) 1.39 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0831 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3895 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0833 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0815 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4621 -DE/DX = 0.0 ! ! R20 R(16,28) 1.0829 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4031 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4023 -DE/DX = 0.0 ! ! R23 R(18,19) 1.387 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0831 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3931 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0838 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3913 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.388 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.1432 -DE/DX = 0.0 ! ! A2 A(2,1,29) 92.8756 -DE/DX = 0.0 ! ! A3 A(2,1,30) 93.1136 -DE/DX = 0.0 ! ! A4 A(16,1,29) 118.654 -DE/DX = 0.0 ! ! A5 A(16,1,30) 120.347 -DE/DX = 0.0 ! ! A6 A(29,1,30) 115.9399 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.3704 -DE/DX = 0.0 ! ! A8 A(1,2,5) 119.74 -DE/DX = 0.0 ! ! A9 A(3,2,5) 138.8606 -DE/DX = 0.0 ! ! A10 A(2,3,4) 142.4917 -DE/DX = 0.0 ! ! A11 A(2,5,6) 120.0409 -DE/DX = 0.0 ! ! A12 A(2,5,10) 121.0179 -DE/DX = 0.0 ! ! A13 A(6,5,10) 118.941 -DE/DX = 0.0 ! ! A14 A(5,6,7) 120.238 -DE/DX = 0.0 ! ! A15 A(5,6,15) 119.2553 -DE/DX = 0.0 ! ! A16 A(7,6,15) 120.5066 -DE/DX = 0.0 ! ! A17 A(6,7,8) 120.4772 -DE/DX = 0.0 ! ! A18 A(6,7,14) 119.44 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.0826 -DE/DX = 0.0 ! ! A20 A(7,8,9) 119.5843 -DE/DX = 0.0 ! ! A21 A(7,8,13) 120.1799 -DE/DX = 0.0 ! ! A22 A(9,8,13) 120.2358 -DE/DX = 0.0 ! ! A23 A(8,9,10) 120.4054 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.1085 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.486 -DE/DX = 0.0 ! ! A26 A(5,10,9) 120.3533 -DE/DX = 0.0 ! ! A27 A(5,10,11) 119.8661 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.7799 -DE/DX = 0.0 ! ! A29 A(1,16,17) 125.9763 -DE/DX = 0.0 ! ! A30 A(1,16,28) 118.1901 -DE/DX = 0.0 ! ! A31 A(17,16,28) 115.4004 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.0005 -DE/DX = 0.0 ! ! A33 A(16,17,22) 119.0467 -DE/DX = 0.0 ! ! A34 A(18,17,22) 117.9507 -DE/DX = 0.0 ! ! A35 A(17,18,19) 120.8819 -DE/DX = 0.0 ! ! A36 A(17,18,27) 120.0086 -DE/DX = 0.0 ! ! A37 A(19,18,27) 119.1059 -DE/DX = 0.0 ! ! A38 A(18,19,20) 120.4019 -DE/DX = 0.0 ! ! A39 A(18,19,26) 119.657 -DE/DX = 0.0 ! ! A40 A(20,19,26) 119.9409 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.4624 -DE/DX = 0.0 ! ! A42 A(19,20,25) 120.2292 -DE/DX = 0.0 ! ! A43 A(21,20,25) 120.3079 -DE/DX = 0.0 ! ! A44 A(20,21,22) 120.1055 -DE/DX = 0.0 ! ! A45 A(20,21,24) 120.1051 -DE/DX = 0.0 ! ! A46 A(22,21,24) 119.7888 -DE/DX = 0.0 ! ! A47 A(17,22,21) 121.1955 -DE/DX = 0.0 ! ! A48 A(17,22,23) 119.0393 -DE/DX = 0.0 ! ! A49 A(21,22,23) 119.7647 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 10.8632 -DE/DX = 0.0 ! ! D2 D(16,1,2,5) -167.5355 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -110.0923 -DE/DX = 0.0 ! ! D4 D(29,1,2,5) 71.5089 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 133.7171 -DE/DX = 0.0 ! ! D6 D(30,1,2,5) -44.6817 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 93.9025 -DE/DX = 0.0 ! ! D8 D(2,1,16,28) -94.0256 -DE/DX = 0.0 ! ! D9 D(29,1,16,17) -163.5244 -DE/DX = 0.0 ! ! D10 D(29,1,16,28) 8.5475 -DE/DX = 0.0 ! ! D11 D(30,1,16,17) -9.6882 -DE/DX = 0.0 ! ! D12 D(30,1,16,28) 162.3837 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.5119 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 176.3746 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) 165.6154 -DE/DX = 0.0 ! ! D16 D(1,2,5,10) -14.2343 -DE/DX = 0.0 ! ! D17 D(3,2,5,6) -11.9981 -DE/DX = 0.0 ! ! D18 D(3,2,5,10) 168.1521 -DE/DX = 0.0 ! ! D19 D(2,5,6,7) 179.8211 -DE/DX = 0.0 ! ! D20 D(2,5,6,15) -0.0466 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) -0.3261 -DE/DX = 0.0 ! ! D22 D(10,5,6,15) 179.8063 -DE/DX = 0.0 ! ! D23 D(2,5,10,9) 179.9767 -DE/DX = 0.0 ! ! D24 D(2,5,10,11) -0.3286 -DE/DX = 0.0 ! ! D25 D(6,5,10,9) 0.1253 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) 179.82 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.3338 -DE/DX = 0.0 ! ! D28 D(5,6,7,14) -179.8465 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) -179.8002 -DE/DX = 0.0 ! ! D30 D(15,6,7,14) 0.0194 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.1359 -DE/DX = 0.0 ! ! D32 D(6,7,8,13) 179.8331 -DE/DX = 0.0 ! ! D33 D(14,7,8,9) -179.9544 -DE/DX = 0.0 ! ! D34 D(14,7,8,13) 0.0146 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -0.0663 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) -179.9166 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) 179.9647 -DE/DX = 0.0 ! ! D38 D(13,8,9,12) 0.1144 -DE/DX = 0.0 ! ! D39 D(8,9,10,5) 0.0696 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) -179.6254 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) 179.9208 -DE/DX = 0.0 ! ! D42 D(12,9,10,11) 0.2258 -DE/DX = 0.0 ! ! D43 D(1,16,17,18) -10.7239 -DE/DX = 0.0 ! ! D44 D(1,16,17,22) 168.7442 -DE/DX = 0.0 ! ! D45 D(28,16,17,18) 177.0104 -DE/DX = 0.0 ! ! D46 D(28,16,17,22) -3.5215 -DE/DX = 0.0 ! ! D47 D(16,17,18,19) 179.1514 -DE/DX = 0.0 ! ! D48 D(16,17,18,27) -1.5458 -DE/DX = 0.0 ! ! D49 D(22,17,18,19) -0.3222 -DE/DX = 0.0 ! ! D50 D(22,17,18,27) 178.9806 -DE/DX = 0.0 ! ! D51 D(16,17,22,21) -178.9552 -DE/DX = 0.0 ! ! D52 D(16,17,22,23) 1.2867 -DE/DX = 0.0 ! ! D53 D(18,17,22,21) 0.5398 -DE/DX = 0.0 ! ! D54 D(18,17,22,23) -179.2183 -DE/DX = 0.0 ! ! D55 D(17,18,19,20) -0.0714 -DE/DX = 0.0 ! ! D56 D(17,18,19,26) 179.722 -DE/DX = 0.0 ! ! D57 D(27,18,19,20) -179.3804 -DE/DX = 0.0 ! ! D58 D(27,18,19,26) 0.413 -DE/DX = 0.0 ! ! D59 D(18,19,20,21) 0.2592 -DE/DX = 0.0 ! ! D60 D(18,19,20,25) 179.9835 -DE/DX = 0.0 ! ! D61 D(26,19,20,21) -179.5337 -DE/DX = 0.0 ! ! D62 D(26,19,20,25) 0.1906 -DE/DX = 0.0 ! ! D63 D(19,20,21,22) -0.0444 -DE/DX = 0.0 ! ! D64 D(19,20,21,24) 179.6929 -DE/DX = 0.0 ! ! D65 D(25,20,21,22) -179.7685 -DE/DX = 0.0 ! ! D66 D(25,20,21,24) -0.0312 -DE/DX = 0.0 ! ! D67 D(20,21,22,17) -0.3627 -DE/DX = 0.0 ! ! D68 D(20,21,22,23) 179.3936 -DE/DX = 0.0 ! ! D69 D(24,21,22,17) 179.8992 -DE/DX = 0.0 ! ! D70 D(24,21,22,23) -0.3445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117831D+01 0.299497D+01 0.999014D+01 x -0.116935D+01 -0.297219D+01 -0.991417D+01 y -0.124024D+00 -0.315237D+00 -0.105152D+01 z 0.751956D-01 0.191128D+00 0.637535D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.217712D+03 0.322616D+02 0.358959D+02 aniso 0.169501D+03 0.251175D+02 0.279470D+02 xx 0.257973D+03 0.382276D+02 0.425339D+02 yx -0.345578D+02 -0.512094D+01 -0.569782D+01 yy 0.174282D+03 0.258260D+02 0.287353D+02 zx -0.754662D+02 -0.111829D+02 -0.124427D+02 zy 0.304793D+02 0.451656D+01 0.502535D+01 zz 0.220881D+03 0.327312D+02 0.364184D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01778071 0.00640674 0.02286590 6 4.08955559 0.51463065 0.23299569 7 4.67320691 0.39617449 -1.97483058 8 3.79448625 0.07185201 -4.09144840 6 5.29383685 0.80051640 2.66370087 6 7.93053221 0.55765324 2.87833346 6 9.09536998 0.83752365 5.20674765 6 7.66944191 1.34883012 7.36059374 6 5.06075802 1.58370138 7.16319473 6 3.87452070 1.31441024 4.83624338 1 1.84483153 1.51233777 4.70267464 1 3.93684467 1.98359101 8.82688972 1 8.58887652 1.56080989 9.17693691 1 11.12967850 0.64999244 5.34334158 1 9.03663051 0.15445857 1.20578638 6 -0.49137413 -0.73717092 -2.40819314 6 -0.72318625 -3.34431947 -3.29328761 6 -0.04181012 -5.43727932 -1.81488030 6 -0.32740562 -7.87818507 -2.72604404 6 -1.30306376 -8.29524201 -5.13540959 6 -1.98127986 -6.24089946 -6.62933994 6 -1.68713855 -3.79846053 -5.71954993 1 -2.20166020 -2.20448753 -6.89979105 1 -2.73334900 -6.54231784 -8.51002983 1 -1.52341655 -10.20407626 -5.84203245 1 0.21903984 -9.46730353 -1.55532677 1 0.73860316 -5.15809908 0.05663030 1 -0.99441870 0.70144908 -3.77386012 1 -0.35539618 1.94680644 0.55389537 1 -0.00267573 -1.35881465 1.54754309 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117831D+01 0.299497D+01 0.999014D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117831D+01 0.299497D+01 0.999014D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.217712D+03 0.322616D+02 0.358959D+02 aniso 0.169501D+03 0.251175D+02 0.279470D+02 xx 0.204081D+03 0.302418D+02 0.336485D+02 yx 0.377672D+02 0.559652D+01 0.622697D+01 yy 0.190231D+03 0.281893D+02 0.313648D+02 zx 0.642792D+02 0.952520D+01 0.105982D+02 zy 0.519916D+02 0.770435D+01 0.857225D+01 zz 0.258824D+03 0.383538D+02 0.426743D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\08 -Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C15H13ON 3,5-diphenyl-isoxazoline TS\\0,1\C,-0.01164 25397,0.0011575135,0.0104666255\C,0.011544002,0.0440262743,2.184175259 3\N,1.2000721096,0.0746419408,2.409524947\O,2.2939549072,0.0683561245, 1.8585191342\C,-1.2324971989,-0.0042261677,2.9146161326\C,-1.229020800 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 4 hours 43 minutes 34.7 seconds. Elapsed time: 0 days 4 hours 45 minutes 1.2 seconds. File lengths (MBytes): RWF= 693 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 03:09:15 2024.