Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384992/Gau-77097.inp" -scrdir="/scratch/webmo-1704971/384992/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 77098. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C14H13O3N2(+1) E-iminium ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 N 14 B22 15 A21 16 D20 0 O 23 B23 14 A22 15 D21 0 O 23 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.52 B11 1.292 B12 1.54 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.52 B23 1.258 B24 1.48 B25 1.09 B26 1.07 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 109.47122 A29 109.47122 A30 109.47122 D1 -180. D2 -180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 180. D9 0. D10 178. D11 -180. D12 180. D13 0. D14 0. D15 0. D16 180. D17 180. D18 -180. D19 180. D20 180. D21 0. D22 -180. D23 0. D24 -2. D25 180. D26 -180. D27 180. D28 -60. D29 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,30) 1.09 estimate D2E/DX2 ! ! R3 R(1,31) 1.09 estimate D2E/DX2 ! ! R4 R(1,32) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,29) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,28) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.52 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.292 estimate D2E/DX2 ! ! R18 R(11,27) 1.07 estimate D2E/DX2 ! ! R19 R(12,13) 1.54 estimate D2E/DX2 ! ! R20 R(12,26) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,18) 1.4245 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,23) 1.52 estimate D2E/DX2 ! ! R25 R(15,16) 1.4245 estimate D2E/DX2 ! ! R26 R(15,22) 1.09 estimate D2E/DX2 ! ! R27 R(16,17) 1.4245 estimate D2E/DX2 ! ! R28 R(16,21) 1.09 estimate D2E/DX2 ! ! R29 R(17,18) 1.4245 estimate D2E/DX2 ! ! R30 R(17,20) 1.09 estimate D2E/DX2 ! ! R31 R(18,19) 1.09 estimate D2E/DX2 ! ! R32 R(23,24) 1.258 estimate D2E/DX2 ! ! R33 R(23,25) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,30) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,31) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,32) 109.4712 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.4712 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.4712 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,29) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,28) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,28) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,27) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,27) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,26) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,26) 120.0 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A33 A(12,13,18) 120.0 estimate D2E/DX2 ! ! A34 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A36 A(13,14,23) 120.0 estimate D2E/DX2 ! ! A37 A(15,14,23) 120.0 estimate D2E/DX2 ! ! A38 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A39 A(14,15,22) 120.0 estimate D2E/DX2 ! ! A40 A(16,15,22) 120.0 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A42 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A43 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A44 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A45 A(16,17,20) 120.0 estimate D2E/DX2 ! ! A46 A(18,17,20) 120.0 estimate D2E/DX2 ! ! A47 A(13,18,17) 120.0 estimate D2E/DX2 ! ! A48 A(13,18,19) 120.0 estimate D2E/DX2 ! ! A49 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A50 A(14,23,24) 120.0 estimate D2E/DX2 ! ! A51 A(14,23,25) 120.0 estimate D2E/DX2 ! ! A52 A(24,23,25) 120.0 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,29) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 180.0 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(29,4,5,28) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(28,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(28,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,11,27) 180.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(7,6,11,27) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 178.0 estimate D2E/DX2 ! ! D35 D(6,11,12,26) -2.0 estimate D2E/DX2 ! ! D36 D(27,11,12,13) -2.0 estimate D2E/DX2 ! ! D37 D(27,11,12,26) 178.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 0.0 estimate D2E/DX2 ! ! D40 D(26,12,13,14) 0.0 estimate D2E/DX2 ! ! D41 D(26,12,13,18) 180.0 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D43 D(12,13,14,23) 0.0 estimate D2E/DX2 ! ! D44 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D45 D(18,13,14,23) 180.0 estimate D2E/DX2 ! ! D46 D(12,13,18,17) -180.0 estimate D2E/DX2 ! ! D47 D(12,13,18,19) 0.0 estimate D2E/DX2 ! ! D48 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D49 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D51 D(13,14,15,22) -180.0 estimate D2E/DX2 ! ! D52 D(23,14,15,16) 180.0 estimate D2E/DX2 ! ! D53 D(23,14,15,22) 0.0 estimate D2E/DX2 ! ! D54 D(13,14,23,24) 180.0 estimate D2E/DX2 ! ! D55 D(13,14,23,25) 0.0 estimate D2E/DX2 ! ! D56 D(15,14,23,24) 0.0 estimate D2E/DX2 ! ! D57 D(15,14,23,25) 180.0 estimate D2E/DX2 ! ! D58 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D59 D(14,15,16,21) -180.0 estimate D2E/DX2 ! ! D60 D(22,15,16,17) 180.0 estimate D2E/DX2 ! ! D61 D(22,15,16,21) 0.0 estimate D2E/DX2 ! ! D62 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D63 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D64 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D65 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D67 D(16,17,18,19) -180.0 estimate D2E/DX2 ! ! D68 D(20,17,18,13) 180.0 estimate D2E/DX2 ! ! D69 D(20,17,18,19) 0.0 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= 164 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 -0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 11 7 0 5.082703 0.000000 4.434500 12 6 0 5.082703 0.000000 5.726500 13 6 0 6.415570 -0.046545 6.496500 14 6 0 6.415570 -0.046544 7.921000 15 6 0 7.648471 -0.089598 8.633250 16 6 0 8.881373 -0.132652 7.921000 17 6 0 8.881373 -0.132652 6.496500 18 6 0 7.648471 -0.089598 5.784250 19 1 0 7.648471 -0.089598 4.694250 20 1 0 9.824766 -0.165596 5.951500 21 1 0 9.824766 -0.165596 8.466000 22 1 0 7.648471 -0.089598 9.723250 23 7 0 5.100013 -0.000604 8.681000 24 8 0 5.100013 -0.000604 9.939000 25 8 0 3.819076 0.044127 7.941000 26 1 0 4.139310 0.032944 6.271500 27 1 0 6.009350 0.000000 3.899500 28 1 0 2.532691 0.000000 5.476750 29 1 0 0.355070 -0.000000 4.219500 30 1 0 -1.027662 0.000000 -0.363333 31 1 0 0.513831 0.889981 -0.363333 32 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 4.714771 3.454536 3.939000 3.454536 11 N 6.745270 5.869000 4.369000 3.859238 2.550459 12 C 7.656806 6.610384 5.138304 4.304280 2.880536 13 C 9.130510 8.131833 6.649348 5.843351 4.419271 14 C 10.193328 9.076946 7.638148 6.649348 5.250699 15 C 11.534303 10.458987 9.003844 8.056831 6.649210 16 C 11.901203 10.960184 9.469406 8.691499 7.267343 17 C 11.004585 10.191241 8.691499 8.091544 6.691368 18 C 9.589822 8.767094 7.267342 6.691366 5.303983 19 H 8.974582 8.289172 6.804241 6.431425 5.125797 20 H 11.487985 10.787460 9.296051 8.826108 7.459907 21 H 12.970220 12.044858 10.552446 9.781305 8.357156 22 H 12.371287 11.230716 9.806773 8.769875 7.393069 23 N 10.068262 8.807775 7.470286 6.285893 5.003171 24 O 11.171117 9.860368 8.577187 7.327440 6.117076 25 O 8.811741 7.488242 6.224148 4.955357 3.780136 26 H 7.514432 6.316818 4.923484 3.848719 2.476811 27 H 7.163686 6.470695 4.990781 4.715683 3.510637 28 H 6.034013 4.714771 3.454536 2.184034 1.090000 29 H 4.234413 2.742582 2.184034 1.090000 2.184034 30 H 1.090000 2.127933 3.499006 4.660218 5.936279 31 H 1.090000 2.127933 2.870214 4.208648 5.237476 32 H 1.090000 2.127933 2.870214 4.208648 5.237476 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 N 1.520000 2.550459 3.859238 4.732519 2.754786 12 C 2.437930 3.717372 4.903895 5.862402 4.038705 13 C 3.870949 5.005329 6.298263 7.187927 5.086113 14 C 5.005329 6.259457 7.471599 8.421899 6.445830 15 C 6.298265 7.471601 8.747877 9.653064 7.526052 16 C 6.649352 7.638151 9.003846 9.806774 7.486922 17 C 5.843355 6.649352 8.056833 8.769877 6.354040 18 C 4.419274 5.250701 6.649210 7.393069 5.028030 19 H 4.014826 4.588387 6.011882 6.649210 4.192425 20 H 6.474305 7.101619 8.525430 9.137452 6.649648 21 H 7.725954 8.681621 10.059941 10.839470 8.479161 22 H 7.187928 8.421900 9.653064 10.593117 8.540090 23 N 5.181092 6.567833 7.590597 8.624242 6.986876 24 O 6.404891 7.803806 8.784768 9.832343 8.243217 25 O 4.267054 5.691415 6.531336 7.602995 6.299519 26 H 2.623852 4.038892 4.999070 6.041388 4.602179 27 H 2.254263 2.784228 4.202978 4.899157 2.550163 28 H 2.184034 3.454536 3.939000 5.029000 4.355242 29 H 3.454536 3.939000 3.454536 4.355242 5.029000 30 H 6.267902 5.460037 4.036116 3.651571 6.099373 31 H 5.260704 4.266195 2.912384 2.350685 4.762407 32 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 N 0.000000 12 C 1.292000 0.000000 13 C 2.455717 1.540000 0.000000 14 C 3.732879 2.567982 1.424500 0.000000 15 C 4.921453 3.878194 2.467306 1.424500 0.000000 16 C 5.157826 4.389000 2.849000 2.467306 1.424500 17 C 4.324273 3.878194 2.467306 2.849000 2.467306 18 C 2.900521 2.567982 1.424500 2.467306 2.849000 19 H 2.580439 2.767081 2.184034 3.454536 3.939000 20 H 4.981553 4.750285 3.454536 3.939000 3.454536 21 H 6.226361 5.479000 3.939000 3.454536 2.184034 22 H 5.878952 4.750285 3.454536 2.184034 1.090000 23 N 4.246535 2.954551 2.550459 1.520000 2.550459 24 O 5.504527 4.212536 3.685594 2.409382 2.864881 25 O 3.727498 2.550041 2.972639 2.598153 3.893759 26 H 2.065344 1.090000 2.288733 2.812210 4.231677 27 H 1.070000 2.048561 2.628990 4.042232 5.010303 28 H 2.754786 2.562213 4.014823 4.588384 6.011882 29 H 4.732519 4.962012 6.474299 7.101614 8.525428 30 H 7.768897 8.626855 10.122311 11.137057 12.498873 31 H 6.684749 7.665033 9.097522 10.214587 11.523940 32 H 6.684749 7.665033 9.088411 10.206473 11.510092 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 H 3.454536 2.184034 1.090000 0.000000 20 H 2.184034 1.090000 2.184034 2.514500 0.000000 21 H 1.090000 2.184034 3.454536 4.355242 2.514500 22 H 2.184034 3.454536 3.939000 5.029000 4.355242 23 N 3.859238 4.369000 3.859238 4.732519 5.459000 24 O 4.288175 5.115362 4.874885 5.831806 6.184712 25 O 5.065422 5.267322 4.397013 5.022304 6.330119 26 H 5.023488 4.750285 3.544946 3.849279 5.697914 27 H 4.943539 3.874341 2.499406 1.823835 4.335380 28 H 6.804242 6.431427 5.125797 5.176055 7.309388 29 H 9.296050 8.826107 7.459904 7.309385 9.628207 30 H 12.916530 12.052547 10.633725 10.043031 12.557059 31 H 11.819125 10.868250 9.468656 8.800103 11.299773 32 H 11.799131 10.846503 9.451798 8.781962 11.273658 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 N 4.732519 2.754786 0.000000 24 O 4.951792 2.559123 1.258000 0.000000 25 O 6.032240 4.225940 1.480000 2.373774 0.000000 26 H 6.097512 4.923800 2.594179 3.791389 1.699972 27 H 5.952961 6.050687 4.867200 6.107574 4.597061 28 H 7.882727 6.649210 4.105893 5.148089 2.780155 29 H 10.379562 9.137450 6.513023 7.431498 5.084373 30 H 13.991416 13.304980 10.924668 11.986929 9.615340 31 H 12.874971 12.393621 10.179694 11.312130 8.977865 32 H 12.852057 12.380746 10.179589 11.312035 8.986610 26 27 28 29 30 26 H 0.000000 27 H 3.020682 0.000000 28 H 1.792746 3.817705 0.000000 29 H 4.304911 5.663328 2.514500 0.000000 30 H 8.409501 8.227472 6.839787 4.786889 0.000000 31 H 7.609180 7.011744 6.242951 4.671149 1.779963 32 H 7.616883 7.011744 6.242951 4.671149 1.779963 31 32 31 H 0.000000 32 H 1.779963 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.783650 -0.255670 0.022074 2 8 0 -5.680051 0.760163 0.034435 3 6 0 -4.248506 0.312647 0.014230 4 6 0 -3.200455 1.277350 0.025969 5 6 0 -1.840965 0.852359 0.006780 6 6 0 -1.529525 -0.537334 -0.024147 7 6 0 -2.577576 -1.502037 -0.035887 8 6 0 -3.937066 -1.077046 -0.016698 9 1 0 -4.739015 -1.815219 -0.025681 10 1 0 -2.339268 -2.565404 -0.059552 11 7 0 -0.078893 -0.990817 -0.044622 12 6 0 0.871674 -0.115846 -0.033975 13 6 0 2.341201 -0.575653 -0.008169 14 6 0 3.389252 0.389049 0.003570 15 6 0 4.748565 -0.036272 0.027440 16 6 0 5.059827 -1.426297 0.039571 17 6 0 4.011776 -2.391000 0.027832 18 6 0 2.652463 -1.965678 0.003962 19 1 0 1.850515 -2.703850 -0.005021 20 1 0 4.249948 -3.454620 0.037114 21 1 0 6.099947 -1.751745 0.057836 22 1 0 5.550514 0.701900 0.036423 23 7 0 3.057123 1.872263 -0.009375 24 8 0 3.982674 2.724209 0.000993 25 8 0 1.644850 2.314156 -0.034175 26 1 0 0.633502 0.947774 -0.043257 27 1 0 0.155043 -2.034673 -0.067853 28 1 0 -1.039016 1.590532 0.015763 29 1 0 -3.438763 2.340717 0.049634 30 1 0 -7.746928 0.254110 0.039954 31 1 0 -6.709833 -0.861379 -0.881125 32 1 0 -6.696137 -0.897913 0.898410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9263600 0.1434849 0.1243498 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1266.0916765938 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.50D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 9.16D-07 NBFU= 588 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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -876.301925801 A.U. after 19 cycles NFock= 19 Conv=0.50D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33467 -19.28660 -19.26856 -14.69065 -14.58235 Alpha occ. eigenvalues -- -10.42082 -10.41629 -10.39201 -10.38661 -10.38623 Alpha occ. eigenvalues -- -10.36981 -10.36351 -10.35968 -10.35655 -10.34129 Alpha occ. eigenvalues -- -10.33846 -10.32731 -10.32704 -10.32455 -1.30646 Alpha occ. eigenvalues -- -1.15875 -1.12469 -1.10483 -1.03544 -0.99221 Alpha occ. eigenvalues -- -0.95267 -0.93520 -0.89698 -0.88975 -0.86564 Alpha occ. eigenvalues -- -0.83766 -0.80425 -0.78481 -0.77210 -0.75129 Alpha occ. eigenvalues -- -0.73584 -0.71607 -0.69467 -0.67091 -0.65414 Alpha occ. eigenvalues -- -0.64329 -0.63374 -0.63046 -0.62428 -0.60752 Alpha occ. eigenvalues -- -0.60417 -0.59735 -0.59300 -0.57480 -0.56683 Alpha occ. eigenvalues -- -0.55767 -0.54159 -0.53806 -0.53637 -0.53312 Alpha occ. eigenvalues -- -0.52867 -0.50286 -0.50244 -0.45688 -0.44906 Alpha occ. eigenvalues -- -0.44328 -0.43907 -0.43010 -0.42522 -0.41917 Alpha occ. eigenvalues -- -0.39818 -0.36321 Alpha virt. eigenvalues -- -0.28112 -0.24404 -0.17755 -0.16796 -0.15977 Alpha virt. eigenvalues -- -0.14994 -0.13438 -0.12861 -0.10085 -0.10015 Alpha virt. eigenvalues -- -0.09132 -0.07937 -0.07736 -0.07594 -0.06960 Alpha virt. eigenvalues -- -0.06427 -0.06104 -0.05413 -0.04675 -0.03997 Alpha virt. eigenvalues -- -0.03891 -0.03588 -0.03171 -0.02905 -0.02435 Alpha virt. eigenvalues -- -0.02397 -0.02074 -0.01647 -0.01364 -0.00785 Alpha virt. eigenvalues -- -0.00307 -0.00051 -0.00014 0.00720 0.01094 Alpha virt. eigenvalues -- 0.01460 0.01927 0.02072 0.02381 0.02946 Alpha virt. eigenvalues -- 0.03000 0.03235 0.03979 0.03994 0.04715 Alpha virt. eigenvalues -- 0.05099 0.05258 0.05330 0.05838 0.06472 Alpha virt. eigenvalues -- 0.06581 0.06711 0.07375 0.07887 0.07928 Alpha virt. eigenvalues -- 0.08372 0.08597 0.08975 0.09199 0.09274 Alpha virt. eigenvalues -- 0.09571 0.10379 0.10767 0.10860 0.11210 Alpha virt. eigenvalues -- 0.11357 0.11604 0.11985 0.12262 0.12610 Alpha virt. eigenvalues -- 0.12888 0.13173 0.13746 0.13934 0.14105 Alpha virt. eigenvalues -- 0.14198 0.15101 0.15496 0.16171 0.16519 Alpha virt. eigenvalues -- 0.16576 0.17026 0.17443 0.17916 0.18194 Alpha virt. eigenvalues -- 0.18323 0.18636 0.18918 0.19063 0.19828 Alpha virt. eigenvalues -- 0.20275 0.20706 0.20978 0.21520 0.22969 Alpha virt. eigenvalues -- 0.23209 0.23399 0.23908 0.25410 0.26006 Alpha virt. eigenvalues -- 0.26423 0.27813 0.28498 0.29782 0.30430 Alpha virt. eigenvalues -- 0.31212 0.31283 0.31879 0.32343 0.33337 Alpha virt. eigenvalues -- 0.33433 0.34474 0.34869 0.35313 0.36211 Alpha virt. eigenvalues -- 0.36858 0.37293 0.37396 0.38231 0.38613 Alpha virt. eigenvalues -- 0.38829 0.39475 0.39656 0.40615 0.41205 Alpha virt. eigenvalues -- 0.41607 0.41842 0.42784 0.43033 0.43721 Alpha virt. eigenvalues -- 0.43950 0.44593 0.45902 0.45950 0.46927 Alpha virt. eigenvalues -- 0.47536 0.47763 0.47983 0.48444 0.48621 Alpha virt. eigenvalues -- 0.49652 0.50043 0.50469 0.50574 0.51071 Alpha virt. eigenvalues -- 0.52549 0.52692 0.53255 0.53570 0.53759 Alpha virt. eigenvalues -- 0.54405 0.55059 0.55654 0.55687 0.56426 Alpha virt. eigenvalues -- 0.56691 0.57480 0.57661 0.58512 0.59519 Alpha virt. eigenvalues -- 0.59972 0.60239 0.60597 0.61986 0.62309 Alpha virt. eigenvalues -- 0.62668 0.63450 0.63954 0.64167 0.64292 Alpha virt. eigenvalues -- 0.64994 0.66306 0.66766 0.67411 0.67738 Alpha virt. eigenvalues -- 0.67891 0.68427 0.69640 0.69977 0.70588 Alpha virt. eigenvalues -- 0.70668 0.72620 0.72888 0.72956 0.73179 Alpha virt. eigenvalues -- 0.73793 0.74132 0.74765 0.75518 0.77602 Alpha virt. eigenvalues -- 0.78770 0.80079 0.81872 0.82962 0.83662 Alpha virt. eigenvalues -- 0.84773 0.85556 0.86387 0.86598 0.88215 Alpha virt. eigenvalues -- 0.89443 0.89984 0.91364 0.93162 0.93613 Alpha virt. eigenvalues -- 0.93836 0.95151 0.96462 0.96690 0.97652 Alpha virt. eigenvalues -- 0.98075 0.98890 1.00450 1.00780 1.01919 Alpha virt. eigenvalues -- 1.03096 1.03564 1.04254 1.05092 1.05358 Alpha virt. eigenvalues -- 1.05517 1.06245 1.07348 1.07735 1.07980 Alpha virt. eigenvalues -- 1.09209 1.09602 1.09786 1.10564 1.10938 Alpha virt. eigenvalues -- 1.12111 1.13210 1.13980 1.14037 1.14118 Alpha virt. eigenvalues -- 1.16808 1.17259 1.17831 1.18759 1.19693 Alpha virt. eigenvalues -- 1.20327 1.20925 1.21733 1.21793 1.23185 Alpha virt. eigenvalues -- 1.24214 1.25710 1.27911 1.28515 1.28783 Alpha virt. eigenvalues -- 1.30233 1.31006 1.31486 1.32952 1.33873 Alpha virt. eigenvalues -- 1.34210 1.35168 1.37866 1.39734 1.40334 Alpha virt. eigenvalues -- 1.40490 1.41745 1.43298 1.44185 1.44792 Alpha virt. eigenvalues -- 1.45231 1.45662 1.46883 1.48160 1.49759 Alpha virt. eigenvalues -- 1.50501 1.50644 1.52349 1.53195 1.55556 Alpha virt. eigenvalues -- 1.56901 1.58226 1.58360 1.58797 1.59656 Alpha virt. eigenvalues -- 1.61251 1.62820 1.64971 1.65312 1.66904 Alpha virt. eigenvalues -- 1.67302 1.69248 1.70672 1.70740 1.73555 Alpha virt. eigenvalues -- 1.74011 1.77243 1.78877 1.79443 1.80383 Alpha virt. eigenvalues -- 1.82210 1.83564 1.84525 1.85338 1.87321 Alpha virt. eigenvalues -- 1.90803 1.93352 1.97739 1.98406 2.01406 Alpha virt. eigenvalues -- 2.04655 2.05345 2.06356 2.08047 2.08498 Alpha virt. eigenvalues -- 2.09863 2.12255 2.13641 2.16360 2.20030 Alpha virt. eigenvalues -- 2.20797 2.24209 2.25788 2.28063 2.28700 Alpha virt. eigenvalues -- 2.30019 2.32492 2.35366 2.37629 2.40952 Alpha virt. eigenvalues -- 2.42864 2.44694 2.45010 2.46732 2.47754 Alpha virt. eigenvalues -- 2.47946 2.48520 2.49631 2.53366 2.53972 Alpha virt. eigenvalues -- 2.57159 2.58322 2.59117 2.60549 2.61395 Alpha virt. eigenvalues -- 2.63112 2.64736 2.65516 2.65714 2.65875 Alpha virt. eigenvalues -- 2.66839 2.67468 2.68311 2.68554 2.69345 Alpha virt. eigenvalues -- 2.69963 2.71035 2.71856 2.71956 2.76669 Alpha virt. eigenvalues -- 2.78756 2.81879 2.84131 2.85638 2.90449 Alpha virt. eigenvalues -- 2.90549 2.92633 2.93011 2.93529 2.95354 Alpha virt. eigenvalues -- 2.95931 2.97227 2.98613 2.99822 3.00220 Alpha virt. eigenvalues -- 3.00600 3.04490 3.04830 3.09083 3.10382 Alpha virt. eigenvalues -- 3.10949 3.13661 3.13759 3.13973 3.15024 Alpha virt. eigenvalues -- 3.15452 3.17496 3.18081 3.18708 3.19441 Alpha virt. eigenvalues -- 3.20241 3.21596 3.22501 3.23102 3.23640 Alpha virt. eigenvalues -- 3.23809 3.24385 3.25706 3.26212 3.26394 Alpha virt. eigenvalues -- 3.29806 3.29924 3.30949 3.34284 3.35219 Alpha virt. eigenvalues -- 3.36847 3.38254 3.38649 3.39210 3.40254 Alpha virt. eigenvalues -- 3.40513 3.40737 3.41783 3.42248 3.42645 Alpha virt. eigenvalues -- 3.43952 3.44505 3.44711 3.45247 3.47004 Alpha virt. eigenvalues -- 3.48384 3.50394 3.51349 3.52600 3.53716 Alpha virt. eigenvalues -- 3.55024 3.56056 3.56411 3.57123 3.59594 Alpha virt. eigenvalues -- 3.59909 3.61332 3.64851 3.64965 3.65526 Alpha virt. eigenvalues -- 3.68504 3.69934 3.71850 3.73651 3.74393 Alpha virt. eigenvalues -- 3.75096 3.76030 3.77102 3.78926 3.80121 Alpha virt. eigenvalues -- 3.82993 3.85163 3.86520 3.87241 3.88529 Alpha virt. eigenvalues -- 3.94530 3.96382 3.97646 4.01996 4.04518 Alpha virt. eigenvalues -- 4.07997 4.09777 4.15974 4.17929 4.22901 Alpha virt. eigenvalues -- 4.33094 4.34766 4.36666 4.39597 4.46149 Alpha virt. eigenvalues -- 4.51170 4.55832 4.61405 4.64445 4.67116 Alpha virt. eigenvalues -- 4.71846 4.74986 4.78185 4.80789 4.83914 Alpha virt. eigenvalues -- 4.85462 4.88809 4.92589 4.95048 4.98416 Alpha virt. eigenvalues -- 5.00004 5.00615 5.04023 5.18141 5.23580 Alpha virt. eigenvalues -- 5.27058 5.30916 5.38090 5.50789 5.57196 Alpha virt. eigenvalues -- 5.68499 5.92551 6.55802 6.61423 6.65054 Alpha virt. eigenvalues -- 6.74026 6.77492 6.82083 6.82960 6.84307 Alpha virt. eigenvalues -- 6.88966 6.93742 7.02964 7.13112 7.23547 Alpha virt. eigenvalues -- 7.28565 7.38243 23.49508 23.54581 23.70209 Alpha virt. eigenvalues -- 23.75295 23.77131 23.79344 23.81526 23.83249 Alpha virt. eigenvalues -- 23.86809 23.87920 23.91774 23.93659 23.96889 Alpha virt. eigenvalues -- 24.00980 35.31332 35.47935 49.77986 49.84626 Alpha virt. eigenvalues -- 49.89944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851867 0.177144 -0.081996 0.122992 0.014597 0.001604 2 O 0.177144 8.254792 0.581462 -0.518512 -0.063450 -0.026732 3 C -0.081996 0.581462 6.745055 -0.331337 0.200684 -0.941265 4 C 0.122992 -0.518512 -0.331337 9.140117 -1.127990 0.659860 5 C 0.014597 -0.063450 0.200684 -1.127990 8.086213 -0.919091 6 C 0.001604 -0.026732 -0.941265 0.659860 -0.919091 7.524649 7 C -0.036908 0.038107 -0.256796 0.119641 -0.951427 0.420666 8 C -0.136715 0.073799 0.087227 -1.674472 -0.231715 -0.268257 9 H 0.008951 -0.008487 -0.108141 -0.028721 0.015074 0.024516 10 H 0.000469 -0.000250 -0.003565 -0.007024 0.004523 -0.073290 11 N 0.000191 0.000724 0.010693 -0.020825 -0.104406 0.164925 12 C -0.001201 -0.000097 -0.053847 -0.183672 0.523254 -0.629714 13 C -0.000205 0.000010 -0.009377 0.079934 -0.100637 -0.048537 14 C -0.000035 0.000019 -0.018825 -0.041090 -0.046772 -0.265988 15 C -0.000003 0.000001 -0.001003 -0.004669 -0.008006 -0.065677 16 C 0.000000 0.000000 0.000506 -0.003226 0.000867 -0.001184 17 C 0.000007 -0.000001 -0.001688 0.008758 -0.048796 0.043289 18 C -0.000046 -0.000009 0.026257 -0.016817 0.011385 -0.044758 19 H 0.000000 0.000000 0.000032 -0.000778 0.002072 0.013017 20 H 0.000000 0.000000 0.000001 -0.000006 0.000100 0.000118 21 H -0.000000 0.000000 -0.000000 0.000001 0.000006 -0.000021 22 H 0.000000 0.000000 -0.000000 -0.000003 -0.000032 0.000082 23 N -0.000008 -0.000000 0.000188 0.039300 0.031633 -0.058686 24 O 0.000000 0.000000 -0.000123 -0.000626 -0.000063 -0.001667 25 O -0.000002 0.000001 0.000523 -0.024099 -0.006881 0.021243 26 H 0.000012 -0.000012 0.003581 0.003972 0.048581 -0.029496 27 H -0.000000 -0.000002 -0.001446 0.000392 -0.005814 -0.019677 28 H 0.000174 -0.000293 -0.004716 -0.064365 0.475963 -0.057455 29 H 0.000539 0.004172 -0.036540 0.355261 -0.018974 0.013566 30 H 0.400359 -0.033616 0.024344 0.006275 0.001277 -0.000101 31 H 0.406621 -0.023764 -0.055466 -0.009240 -0.003688 0.001366 32 H 0.406706 -0.023675 -0.056611 -0.008313 -0.003472 0.001559 7 8 9 10 11 12 1 C -0.036908 -0.136715 0.008951 0.000469 0.000191 -0.001201 2 O 0.038107 0.073799 -0.008487 -0.000250 0.000724 -0.000097 3 C -0.256796 0.087227 -0.108141 -0.003565 0.010693 -0.053847 4 C 0.119641 -1.674472 -0.028721 -0.007024 -0.020825 -0.183672 5 C -0.951427 -0.231715 0.015074 0.004523 -0.104406 0.523254 6 C 0.420666 -0.268257 0.024516 -0.073290 0.164925 -0.629714 7 C 7.025000 0.028795 -0.017832 0.381220 -0.019550 -0.302450 8 C 0.028795 7.405605 0.456384 0.027036 0.044833 0.013016 9 H -0.017832 0.456384 0.537170 -0.004476 -0.000534 -0.000335 10 H 0.381220 0.027036 -0.004476 0.545883 0.001925 0.008971 11 N -0.019550 0.044833 -0.000534 0.001925 6.644118 0.307350 12 C -0.302450 0.013016 -0.000335 0.008971 0.307350 6.896074 13 C -0.010833 0.049070 -0.000058 0.005838 -0.325758 0.891763 14 C -0.053234 0.041193 0.000017 -0.000195 -0.222510 -0.126024 15 C -0.001100 0.004219 0.000001 -0.000019 -0.036553 -0.549845 16 C -0.002974 -0.001006 -0.000000 -0.000039 0.023753 -0.156891 17 C 0.022680 0.001927 0.000006 -0.001067 0.060971 0.001761 18 C 0.209436 -0.107982 -0.000052 -0.007836 0.337454 -1.379702 19 H -0.008586 0.000903 0.000000 -0.000018 -0.007082 -0.011743 20 H -0.000149 0.000001 -0.000000 0.000000 -0.000293 0.005428 21 H 0.000005 -0.000001 -0.000000 0.000000 0.000007 0.001989 22 H -0.000011 0.000002 0.000000 0.000000 0.000065 0.004399 23 N -0.002366 0.000275 0.000000 0.000018 -0.029478 -0.163954 24 O -0.000355 0.000153 0.000000 0.000000 0.000466 0.072593 25 O -0.005330 -0.000911 -0.000000 -0.000005 0.034549 0.146047 26 H -0.009965 -0.002612 0.000004 0.000079 -0.036629 0.417631 27 H 0.010008 0.008077 -0.000010 0.007392 0.313730 -0.003368 28 H -0.025459 0.003117 0.000072 -0.000322 -0.012346 0.024845 29 H -0.006752 0.034817 -0.000160 0.000069 -0.000071 0.003165 30 H -0.002624 -0.014780 -0.000075 -0.000001 0.000001 0.000005 31 H 0.018493 0.039537 -0.000089 0.000028 -0.000001 0.000014 32 H 0.018490 0.039277 -0.000090 0.000030 -0.000002 0.000013 13 14 15 16 17 18 1 C -0.000205 -0.000035 -0.000003 0.000000 0.000007 -0.000046 2 O 0.000010 0.000019 0.000001 0.000000 -0.000001 -0.000009 3 C -0.009377 -0.018825 -0.001003 0.000506 -0.001688 0.026257 4 C 0.079934 -0.041090 -0.004669 -0.003226 0.008758 -0.016817 5 C -0.100637 -0.046772 -0.008006 0.000867 -0.048796 0.011385 6 C -0.048537 -0.265988 -0.065677 -0.001184 0.043289 -0.044758 7 C -0.010833 -0.053234 -0.001100 -0.002974 0.022680 0.209436 8 C 0.049070 0.041193 0.004219 -0.001006 0.001927 -0.107982 9 H -0.000058 0.000017 0.000001 -0.000000 0.000006 -0.000052 10 H 0.005838 -0.000195 -0.000019 -0.000039 -0.001067 -0.007836 11 N -0.325758 -0.222510 -0.036553 0.023753 0.060971 0.337454 12 C 0.891763 -0.126024 -0.549845 -0.156891 0.001761 -1.379702 13 C 8.923523 0.359226 -1.128949 -0.716979 -0.072471 -2.844098 14 C 0.359226 8.525162 0.599457 -0.921727 0.291896 -1.774624 15 C -1.128949 0.599457 6.835524 0.602905 -0.392173 0.011693 16 C -0.716979 -0.921727 0.602905 6.091962 0.206570 0.543718 17 C -0.072471 0.291896 -0.392173 0.206570 6.612459 -0.787223 18 C -2.844098 -1.774624 0.011693 0.543718 -0.787223 12.307327 19 H 0.005111 0.026821 0.009230 0.000124 -0.069614 0.352649 20 H 0.039213 0.003086 0.004804 -0.044418 0.374898 -0.035955 21 H 0.019657 0.007742 -0.040636 0.410428 -0.060351 0.010610 22 H -0.012257 -0.042840 0.427423 -0.025452 0.017242 -0.014900 23 N 0.053745 -0.238945 0.146170 -0.029350 0.001285 -0.001589 24 O -0.033241 -0.113706 0.045724 0.108225 0.009916 -0.090832 25 O -0.097186 -0.071679 -0.038796 0.023421 -0.025161 0.100592 26 H -0.003107 -0.041144 -0.019921 -0.006439 -0.000850 -0.009316 27 H 0.026284 0.003574 0.001009 -0.003769 -0.010666 -0.030258 28 H -0.015179 -0.001453 -0.002149 -0.000086 0.000368 -0.004046 29 H -0.000542 0.000191 0.000011 0.000000 -0.000003 -0.000133 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000001 32 H -0.000002 -0.000000 -0.000000 0.000000 0.000000 0.000002 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000008 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000032 0.000001 -0.000000 -0.000000 0.000188 -0.000123 4 C -0.000778 -0.000006 0.000001 -0.000003 0.039300 -0.000626 5 C 0.002072 0.000100 0.000006 -0.000032 0.031633 -0.000063 6 C 0.013017 0.000118 -0.000021 0.000082 -0.058686 -0.001667 7 C -0.008586 -0.000149 0.000005 -0.000011 -0.002366 -0.000355 8 C 0.000903 0.000001 -0.000001 0.000002 0.000275 0.000153 9 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H -0.000018 0.000000 0.000000 0.000000 0.000018 0.000000 11 N -0.007082 -0.000293 0.000007 0.000065 -0.029478 0.000466 12 C -0.011743 0.005428 0.001989 0.004399 -0.163954 0.072593 13 C 0.005111 0.039213 0.019657 -0.012257 0.053745 -0.033241 14 C 0.026821 0.003086 0.007742 -0.042840 -0.238945 -0.113706 15 C 0.009230 0.004804 -0.040636 0.427423 0.146170 0.045724 16 C 0.000124 -0.044418 0.410428 -0.025452 -0.029350 0.108225 17 C -0.069614 0.374898 -0.060351 0.017242 0.001285 0.009916 18 C 0.352649 -0.035955 0.010610 -0.014900 -0.001589 -0.090832 19 H 0.581174 -0.003306 -0.000301 0.000054 0.000197 0.000053 20 H -0.003306 0.517049 -0.003367 -0.000196 0.000294 -0.000003 21 H -0.000301 -0.003367 0.509094 -0.003579 -0.000316 0.000109 22 H 0.000054 -0.000196 -0.003579 0.482444 -0.014686 0.011197 23 N 0.000197 0.000294 -0.000316 -0.014686 6.991291 0.381817 24 O 0.000053 -0.000003 0.000109 0.011197 0.381817 7.590861 25 O -0.000106 -0.000004 -0.000028 0.000052 0.076822 -0.019901 26 H 0.000172 0.000012 -0.000001 -0.000018 0.020649 -0.000935 27 H 0.019535 0.000029 -0.000006 0.000004 0.001409 0.000039 28 H 0.000025 -0.000000 -0.000000 0.000000 -0.004044 0.000248 29 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 31 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000002 0.000012 -0.000000 0.000174 0.000539 0.400359 2 O 0.000001 -0.000012 -0.000002 -0.000293 0.004172 -0.033616 3 C 0.000523 0.003581 -0.001446 -0.004716 -0.036540 0.024344 4 C -0.024099 0.003972 0.000392 -0.064365 0.355261 0.006275 5 C -0.006881 0.048581 -0.005814 0.475963 -0.018974 0.001277 6 C 0.021243 -0.029496 -0.019677 -0.057455 0.013566 -0.000101 7 C -0.005330 -0.009965 0.010008 -0.025459 -0.006752 -0.002624 8 C -0.000911 -0.002612 0.008077 0.003117 0.034817 -0.014780 9 H -0.000000 0.000004 -0.000010 0.000072 -0.000160 -0.000075 10 H -0.000005 0.000079 0.007392 -0.000322 0.000069 -0.000001 11 N 0.034549 -0.036629 0.313730 -0.012346 -0.000071 0.000001 12 C 0.146047 0.417631 -0.003368 0.024845 0.003165 0.000005 13 C -0.097186 -0.003107 0.026284 -0.015179 -0.000542 0.000000 14 C -0.071679 -0.041144 0.003574 -0.001453 0.000191 0.000000 15 C -0.038796 -0.019921 0.001009 -0.002149 0.000011 0.000000 16 C 0.023421 -0.006439 -0.003769 -0.000086 0.000000 -0.000000 17 C -0.025161 -0.000850 -0.010666 0.000368 -0.000003 -0.000000 18 C 0.100592 -0.009316 -0.030258 -0.004046 -0.000133 -0.000000 19 H -0.000106 0.000172 0.019535 0.000025 0.000000 0.000000 20 H -0.000004 0.000012 0.000029 -0.000000 0.000000 0.000000 21 H -0.000028 -0.000001 -0.000006 -0.000000 0.000000 0.000000 22 H 0.000052 -0.000018 0.000004 0.000000 0.000000 0.000000 23 N 0.076822 0.020649 0.001409 -0.004044 -0.000019 -0.000000 24 O -0.019901 -0.000935 0.000039 0.000248 0.000000 0.000000 25 O 8.039443 -0.001026 -0.001122 0.011150 0.000002 0.000000 26 H -0.001026 0.403361 0.004398 0.014110 -0.000085 -0.000000 27 H -0.001122 0.004398 0.419594 -0.000575 0.000015 -0.000000 28 H 0.011150 0.014110 -0.000575 0.540906 -0.003294 -0.000000 29 H 0.000002 -0.000085 0.000015 -0.003294 0.510469 -0.000038 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000038 0.495614 31 H 0.000000 0.000000 0.000000 -0.000002 0.000060 -0.022859 32 H 0.000000 0.000000 0.000000 -0.000001 0.000059 -0.022874 31 32 1 C 0.406621 0.406706 2 O -0.023764 -0.023675 3 C -0.055466 -0.056611 4 C -0.009240 -0.008313 5 C -0.003688 -0.003472 6 C 0.001366 0.001559 7 C 0.018493 0.018490 8 C 0.039537 0.039277 9 H -0.000089 -0.000090 10 H 0.000028 0.000030 11 N -0.000001 -0.000002 12 C 0.000014 0.000013 13 C -0.000001 -0.000002 14 C -0.000000 -0.000000 15 C -0.000000 -0.000000 16 C 0.000000 0.000000 17 C -0.000000 0.000000 18 C 0.000001 0.000002 19 H -0.000000 -0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 N 0.000000 0.000000 24 O 0.000000 0.000000 25 O 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H -0.000002 -0.000001 29 H 0.000060 0.000059 30 H -0.022859 -0.022874 31 H 0.549184 -0.045759 32 H -0.045759 0.549070 Mulliken charges: 1 1 C -0.135114 2 O -0.431334 3 C 0.282189 4 C -0.470722 5 C 0.224987 6 C 0.561137 7 C -0.577841 8 C 0.079187 9 H 0.126864 10 H 0.114625 11 N -0.129718 12 C 0.244527 13 C 0.966043 14 C 0.122409 15 C -0.398672 16 C -0.098938 17 C -0.183966 18 C -0.760947 19 H 0.090363 20 H 0.142665 21 H 0.148959 22 H 0.171011 23 N -0.201651 24 O 0.040050 25 O -0.161608 26 H 0.244995 27 H 0.261225 28 H 0.124810 29 H 0.144215 30 H 0.169092 31 H 0.145563 32 H 0.145594 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325134 2 O -0.431334 3 C 0.282189 4 C -0.326506 5 C 0.349797 6 C 0.561137 7 C -0.463215 8 C 0.206051 11 N 0.131508 12 C 0.489522 13 C 0.966043 14 C 0.122409 15 C -0.227661 16 C 0.050021 17 C -0.041301 18 C -0.670584 23 N -0.201651 24 O 0.040050 25 O -0.161608 Electronic spatial extent (au): = 8012.6957 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0542 Y= -8.4046 Z= -0.0210 Tot= 8.6520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8557 YY= -93.7790 ZZ= -113.0852 XY= -8.1620 XZ= 0.4301 YZ= 0.2887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 57.7176 YY= -19.2057 ZZ= -38.5119 XY= -8.1620 XZ= 0.4301 YZ= 0.2887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0351 YYY= -53.5643 ZZZ= -0.1577 XYY= 6.3278 XXY= -116.4329 XXZ= 2.6619 XZZ= 0.5377 YZZ= 11.3091 YYZ= 0.1212 XYZ= -0.8263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5322.5421 YYYY= -1335.4224 ZZZZ= -126.7287 XXXY= 42.8117 XXXZ= 9.8763 YYYX= -138.6026 YYYZ= 1.8256 ZZZX= -1.5071 ZZZY= -0.0896 XXYY= -1565.9618 XXZZ= -1590.9194 YYZZ= -272.6060 XXYZ= -3.1645 YYXZ= 2.1646 ZZXY= 36.6660 N-N= 1.266091676594D+03 E-N=-4.555620311001D+03 KE= 8.706284527337D+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 0.017639265 0.000002096 0.024641343 2 8 0.048760573 -0.000011592 0.023355337 3 6 -0.027735520 0.000047513 -0.043103784 4 6 0.015972699 0.000033224 -0.005358667 5 6 -0.004504583 0.000004569 -0.023447214 6 6 0.008466672 0.000661754 -0.006113305 7 6 -0.016275786 0.000108949 0.011639288 8 6 0.005075208 -0.000064741 0.022668842 9 1 0.002250313 -0.000014105 0.007465016 10 1 -0.004505025 0.000024042 0.000755440 11 7 -0.023572310 0.000398511 -0.030551201 12 6 0.054346923 -0.001405540 0.000312670 13 6 -0.027000972 0.001772532 -0.016924696 14 6 -0.000522680 0.000089344 0.002622221 15 6 -0.003219147 0.000050532 -0.013566567 16 6 -0.024691094 0.000862616 -0.013274322 17 6 -0.021280461 0.000778435 0.007651793 18 6 0.004999279 -0.000173264 0.030847065 19 1 0.004615692 -0.000320651 0.006174208 20 1 -0.004917867 0.000173187 0.002466219 21 1 -0.005749475 0.000194471 -0.001896646 22 1 -0.001837350 0.000051087 -0.005739600 23 7 -0.072546166 0.002586398 0.016130489 24 8 0.004840987 -0.000201474 -0.085412362 25 8 0.100958230 -0.003445754 0.074622772 26 1 0.013415438 -0.001264065 -0.000441882 27 1 -0.038424962 -0.000775481 0.013367132 28 1 -0.007244377 -0.000147256 -0.007765309 29 1 0.004956250 -0.000012456 -0.003026628 30 1 -0.000490145 0.000000018 0.011379778 31 1 -0.000891794 0.001447562 0.000262456 32 1 -0.000887814 -0.001450460 0.000260118 ------------------------------------------------------------------- Cartesian Forces: Max 0.100958230 RMS 0.022196577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124794901 RMS 0.020133941 Search for a local minimum. Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00369 Eigenvalues --- 0.00369 0.01273 0.01289 0.01314 0.01517 Eigenvalues --- 0.01675 0.01679 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03120 0.09988 0.09988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22492 0.22978 0.24000 0.24485 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.30367 0.30367 Eigenvalues --- 0.32377 0.32377 0.34570 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.38396 0.38497 0.38661 0.38761 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.69465 0.80350 RFO step: Lambda=-1.30699397D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.14200933 RMS(Int)= 0.00581163 Iteration 2 RMS(Cart)= 0.00889969 RMS(Int)= 0.00002434 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00001638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03655 0.00000 -0.04497 -0.04497 2.78962 R2 2.05980 -0.00333 0.00000 -0.00389 -0.00389 2.05591 R3 2.05980 0.00067 0.00000 0.00079 0.00079 2.06059 R4 2.05980 0.00068 0.00000 0.00079 0.00079 2.06059 R5 2.83459 -0.08549 0.00000 -0.10518 -0.10518 2.72941 R6 2.69191 -0.02981 0.00000 -0.03045 -0.03045 2.66147 R7 2.69191 -0.02756 0.00000 -0.02813 -0.02813 2.66379 R8 2.69191 -0.03930 0.00000 -0.04009 -0.04009 2.65183 R9 2.05980 -0.00581 0.00000 -0.00678 -0.00678 2.05302 R10 2.69191 -0.02331 0.00000 -0.02372 -0.02372 2.66819 R11 2.05980 -0.00777 0.00000 -0.00907 -0.00907 2.05073 R12 2.69191 -0.02952 0.00000 -0.03002 -0.03002 2.66189 R13 2.87238 -0.04195 0.00000 -0.05401 -0.05401 2.81837 R14 2.69191 -0.03596 0.00000 -0.03662 -0.03662 2.65529 R15 2.05980 -0.00428 0.00000 -0.00500 -0.00500 2.05480 R16 2.05980 -0.00747 0.00000 -0.00872 -0.00872 2.05108 R17 2.44153 0.00357 0.00000 0.00242 0.00242 2.44394 R18 2.02201 -0.03996 0.00000 -0.04442 -0.04442 1.97758 R19 2.91018 -0.03834 0.00000 -0.05155 -0.05155 2.85863 R20 2.05980 -0.01187 0.00000 -0.01386 -0.01386 2.04594 R21 2.69191 0.00676 0.00000 0.00780 0.00779 2.69970 R22 2.69191 -0.02153 0.00000 -0.02141 -0.02140 2.67052 R23 2.69191 -0.03113 0.00000 -0.03136 -0.03138 2.66053 R24 2.87238 -0.02614 0.00000 -0.03366 -0.03366 2.83873 R25 2.69191 -0.03520 0.00000 -0.03642 -0.03643 2.65549 R26 2.05980 -0.00574 0.00000 -0.00670 -0.00670 2.05310 R27 2.69191 -0.03327 0.00000 -0.03482 -0.03481 2.65710 R28 2.05980 -0.00593 0.00000 -0.00693 -0.00693 2.05288 R29 2.69191 -0.03451 0.00000 -0.03555 -0.03553 2.65639 R30 2.05980 -0.00549 0.00000 -0.00642 -0.00642 2.05338 R31 2.05980 -0.00617 0.00000 -0.00721 -0.00721 2.05259 R32 2.37728 -0.08541 0.00000 -0.05113 -0.05113 2.32615 R33 2.79679 -0.12479 0.00000 -0.14648 -0.14648 2.65031 A1 1.91063 -0.01798 0.00000 -0.03582 -0.03589 1.87474 A2 1.91063 0.00285 0.00000 0.00610 0.00602 1.91666 A3 1.91063 0.00285 0.00000 0.00610 0.00603 1.91666 A4 1.91063 0.00446 0.00000 0.00733 0.00727 1.91790 A5 1.91063 0.00446 0.00000 0.00734 0.00727 1.91790 A6 1.91063 0.00336 0.00000 0.00896 0.00887 1.91951 A7 2.09440 -0.02041 0.00000 -0.02998 -0.02998 2.06442 A8 2.09440 -0.02160 0.00000 -0.03177 -0.03177 2.06262 A9 2.09440 0.01415 0.00000 0.02074 0.02073 2.11513 A10 2.09440 0.00745 0.00000 0.01103 0.01104 2.10544 A11 2.09440 -0.00241 0.00000 -0.00373 -0.00373 2.09067 A12 2.09440 0.00106 0.00000 0.00158 0.00158 2.09598 A13 2.09440 0.00135 0.00000 0.00215 0.00215 2.09654 A14 2.09440 -0.00381 0.00000 -0.00578 -0.00578 2.08861 A15 2.09440 -0.00555 0.00000 -0.01146 -0.01146 2.08293 A16 2.09440 0.00937 0.00000 0.01724 0.01724 2.11164 A17 2.09440 0.00558 0.00000 0.00863 0.00862 2.10301 A18 2.09440 0.01297 0.00000 0.01883 0.01884 2.11323 A19 2.09440 -0.01855 0.00000 -0.02746 -0.02746 2.06694 A20 2.09440 -0.00229 0.00000 -0.00321 -0.00322 2.09118 A21 2.09440 0.00279 0.00000 0.00477 0.00478 2.09917 A22 2.09440 -0.00050 0.00000 -0.00156 -0.00156 2.09284 A23 2.09440 -0.00451 0.00000 -0.00694 -0.00693 2.08746 A24 2.09440 0.00457 0.00000 0.00793 0.00792 2.10232 A25 2.09440 -0.00006 0.00000 -0.00099 -0.00099 2.09340 A26 2.09440 0.03214 0.00000 0.05125 0.05125 2.14564 A27 2.09440 -0.02379 0.00000 -0.04047 -0.04047 2.05392 A28 2.09440 -0.00835 0.00000 -0.01077 -0.01077 2.08362 A29 2.09440 0.01224 0.00000 0.01952 0.01952 2.11392 A30 2.09440 0.00041 0.00000 0.00280 0.00280 2.09720 A31 2.09440 -0.01265 0.00000 -0.02233 -0.02233 2.07207 A32 2.09440 0.03437 0.00000 0.04955 0.04955 2.14394 A33 2.09440 -0.01758 0.00000 -0.02675 -0.02675 2.06765 A34 2.09440 -0.01679 0.00000 -0.02280 -0.02280 2.07159 A35 2.09440 -0.00124 0.00000 -0.00021 -0.00024 2.09415 A36 2.09440 0.05665 0.00000 0.08241 0.08243 2.17682 A37 2.09440 -0.05542 0.00000 -0.08220 -0.08218 2.01221 A38 2.09440 0.00510 0.00000 0.00753 0.00750 2.10190 A39 2.09440 -0.00444 0.00000 -0.00741 -0.00739 2.08700 A40 2.09440 -0.00066 0.00000 -0.00013 -0.00011 2.09429 A41 2.09440 0.00195 0.00000 0.00044 0.00044 2.09483 A42 2.09440 -0.00225 0.00000 -0.00266 -0.00266 2.09173 A43 2.09440 0.00029 0.00000 0.00223 0.00222 2.09662 A44 2.09440 0.00085 0.00000 -0.00105 -0.00101 2.09338 A45 2.09440 -0.00009 0.00000 0.00117 0.00115 2.09555 A46 2.09440 -0.00076 0.00000 -0.00012 -0.00014 2.09426 A47 2.09440 0.01012 0.00000 0.01609 0.01612 2.11052 A48 2.09440 -0.00030 0.00000 0.00112 0.00110 2.09550 A49 2.09440 -0.00982 0.00000 -0.01720 -0.01722 2.07717 A50 2.09440 -0.02084 0.00000 -0.03061 -0.03061 2.06378 A51 2.09440 0.03016 0.00000 0.04430 0.04430 2.13870 A52 2.09440 -0.00932 0.00000 -0.01369 -0.01369 2.08070 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.04720 -0.00380 0.00000 -0.00923 -0.00924 -1.05643 D3 1.04720 0.00380 0.00000 0.00921 0.00922 1.05642 D4 -3.14159 0.00001 0.00000 0.00004 0.00004 -3.14155 D5 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 D6 -3.14159 -0.00002 0.00000 -0.00007 -0.00007 3.14152 D7 -0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 D8 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D9 3.14159 0.00004 0.00000 0.00014 0.00014 -3.14145 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 -0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D12 -0.00000 -0.00002 0.00000 -0.00009 -0.00009 -0.00009 D13 3.14159 -0.00001 0.00000 -0.00006 -0.00006 3.14154 D14 -0.00000 0.00001 0.00000 0.00006 0.00006 0.00006 D15 3.14159 0.00008 0.00000 0.00029 0.00029 -3.14130 D16 3.14159 -0.00002 0.00000 -0.00006 -0.00006 3.14153 D17 0.00000 0.00004 0.00000 0.00017 0.00017 0.00017 D18 0.00000 -0.00002 0.00000 -0.00007 -0.00007 -0.00007 D19 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D20 3.14159 -0.00008 0.00000 -0.00030 -0.00030 3.14129 D21 -0.00000 -0.00006 0.00000 -0.00023 -0.00023 -0.00023 D22 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D24 -3.14159 -0.00002 0.00000 -0.00007 -0.00007 3.14152 D25 0.00000 -0.00002 0.00000 -0.00006 -0.00006 -0.00006 D26 0.00000 -0.00026 0.00000 -0.00106 -0.00106 -0.00106 D27 3.14159 -0.00012 0.00000 -0.00052 -0.00052 3.14108 D28 3.14159 -0.00024 0.00000 -0.00099 -0.00098 3.14061 D29 -0.00000 -0.00010 0.00000 -0.00044 -0.00045 -0.00045 D30 0.00000 0.00002 0.00000 0.00008 0.00008 0.00008 D31 3.14159 0.00001 0.00000 0.00004 0.00004 -3.14155 D32 -3.14159 0.00002 0.00000 0.00007 0.00007 -3.14152 D33 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D34 3.10669 0.00080 0.00000 0.00282 0.00283 3.10951 D35 -0.03491 0.00063 0.00000 0.00217 0.00217 -0.03274 D36 -0.03491 0.00066 0.00000 0.00228 0.00228 -0.03263 D37 3.10669 0.00049 0.00000 0.00162 0.00162 3.10831 D38 3.14159 -0.00029 0.00000 -0.00118 -0.00118 3.14042 D39 0.00000 -0.00036 0.00000 -0.00147 -0.00147 -0.00147 D40 0.00000 -0.00011 0.00000 -0.00053 -0.00053 -0.00053 D41 3.14159 -0.00019 0.00000 -0.00082 -0.00082 3.14077 D42 3.14159 -0.00011 0.00000 -0.00041 -0.00042 3.14117 D43 -0.00000 -0.00013 0.00000 -0.00050 -0.00051 -0.00051 D44 -0.00000 -0.00003 0.00000 -0.00012 -0.00012 -0.00012 D45 3.14159 -0.00006 0.00000 -0.00021 -0.00021 3.14138 D46 -3.14159 0.00008 0.00000 0.00029 0.00028 -3.14131 D47 -0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 D48 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D49 3.14159 -0.00009 0.00000 -0.00034 -0.00034 3.14126 D50 0.00000 0.00004 0.00000 0.00016 0.00016 0.00016 D51 -3.14159 0.00001 0.00000 0.00005 0.00005 -3.14154 D52 3.14159 0.00006 0.00000 0.00024 0.00024 -3.14135 D53 0.00000 0.00004 0.00000 0.00014 0.00014 0.00014 D54 3.14159 -0.00002 0.00000 -0.00010 -0.00010 3.14150 D55 -0.00000 -0.00009 0.00000 -0.00036 -0.00036 -0.00036 D56 -0.00000 -0.00004 0.00000 -0.00018 -0.00018 -0.00018 D57 3.14159 -0.00011 0.00000 -0.00045 -0.00045 3.14114 D58 0.00000 -0.00002 0.00000 -0.00006 -0.00006 -0.00006 D59 -3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14156 D60 3.14159 0.00001 0.00000 0.00004 0.00004 -3.14156 D61 0.00000 0.00002 0.00000 0.00007 0.00007 0.00007 D62 -0.00000 -0.00002 0.00000 -0.00006 -0.00006 -0.00006 D63 3.14159 0.00003 0.00000 0.00011 0.00010 -3.14149 D64 3.14159 -0.00002 0.00000 -0.00009 -0.00009 3.14150 D65 -0.00000 0.00002 0.00000 0.00008 0.00008 0.00008 D66 -0.00000 0.00002 0.00000 0.00009 0.00009 0.00009 D67 -3.14159 0.00011 0.00000 0.00043 0.00042 -3.14117 D68 3.14159 -0.00002 0.00000 -0.00007 -0.00007 3.14152 D69 0.00000 0.00007 0.00000 0.00026 0.00026 0.00026 Item Value Threshold Converged? Maximum Force 0.124795 0.000450 NO RMS Force 0.020134 0.000300 NO Maximum Displacement 0.869336 0.001800 NO RMS Displacement 0.140677 0.001200 NO Predicted change in Energy=-5.854565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157169 0.000367 -0.021488 2 8 0 0.087464 0.001076 1.453071 3 6 0 1.325649 -0.000112 2.196718 4 6 0 1.256622 0.000513 3.603412 5 6 0 2.438880 -0.000693 4.359374 6 6 0 3.688601 -0.002454 3.702266 7 6 0 3.756388 -0.003091 2.295285 8 6 0 2.572299 -0.001967 1.538786 9 1 0 2.622116 -0.002497 0.454543 10 1 0 4.720749 -0.004457 1.792943 11 7 0 4.964507 -0.003777 4.474532 12 6 0 5.004029 -0.002254 5.767206 13 6 0 6.321613 -0.045228 6.509131 14 6 0 6.408143 -0.043589 7.935127 15 6 0 7.667226 -0.085427 8.563717 16 6 0 8.844251 -0.128769 7.797304 17 6 0 8.769885 -0.130648 6.393195 18 6 0 7.517133 -0.089206 5.756888 19 1 0 7.477249 -0.091672 4.671438 20 1 0 9.679607 -0.164248 5.799911 21 1 0 9.810789 -0.160814 8.292179 22 1 0 7.725283 -0.083960 9.648616 23 7 0 5.228314 0.000683 8.863900 24 8 0 5.440900 -0.002887 10.076345 25 8 0 3.905183 0.045842 8.401033 26 1 0 4.085554 0.030731 6.339462 27 1 0 5.860262 -0.005542 3.933455 28 1 0 2.377312 -0.000473 5.442827 29 1 0 0.291055 0.001811 4.101380 30 1 0 -0.864371 0.001445 -0.395749 31 1 0 0.679841 0.892697 -0.367278 32 1 0 0.677685 -0.893515 -0.366527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.476205 0.000000 3 C 2.507146 1.444339 0.000000 4 C 3.787967 2.447631 1.408387 0.000000 5 C 4.939449 3.738417 2.432358 1.403287 0.000000 6 C 5.131994 4.245831 2.801825 2.433990 1.411948 7 C 4.280400 3.764352 2.432738 2.821354 2.448734 8 C 2.875293 2.486314 1.409615 2.448202 2.823742 9 H 2.510493 2.724249 2.171637 3.432195 3.909128 10 H 4.911053 4.645737 3.419029 3.908708 3.434168 11 N 6.582150 5.737142 4.292987 3.808842 2.528253 12 C 7.549903 6.540977 5.126292 4.327247 2.926086 13 C 8.980614 8.026861 6.599894 5.839471 4.438361 14 C 10.118514 9.053730 7.665701 6.730814 5.342555 15 C 11.406754 10.393342 8.986743 8.106038 6.709640 16 C 11.688266 10.814225 9.376166 8.670499 7.270800 17 C 10.739841 9.990326 8.546584 8.015561 6.650935 18 C 9.357708 8.586674 7.142633 6.621140 5.267782 19 H 8.695722 8.060733 6.631350 6.312319 5.048843 20 H 11.162105 10.532405 9.099371 8.706229 7.384444 21 H 12.741091 11.888762 10.448831 9.756246 8.356891 22 H 12.279836 11.203146 9.823092 8.854106 7.478574 23 N 10.230671 9.019353 7.725420 6.591439 5.298273 24 O 11.396668 10.149884 8.889534 7.707597 6.457235 25 O 9.218922 7.927872 6.719347 5.480336 4.299676 26 H 7.476283 6.313670 4.977987 3.935700 2.575514 27 H 6.940236 6.283116 4.855822 4.615460 3.447794 28 H 5.898116 4.600170 3.412216 2.153926 1.085201 29 H 4.125041 2.656123 2.167515 1.086412 2.163266 30 H 1.087942 2.079453 3.393681 4.526798 5.789876 31 H 1.090416 2.111769 2.790744 4.110359 5.121875 32 H 1.090419 2.111774 2.790744 4.110338 5.121824 6 7 8 9 10 6 C 0.000000 7 C 1.408613 0.000000 8 C 2.434498 1.405119 0.000000 9 H 3.418347 2.162153 1.085387 0.000000 10 H 2.170449 1.087355 2.163433 2.489092 0.000000 11 N 1.491419 2.491720 3.786987 4.652645 2.692645 12 C 2.448332 3.689288 4.877792 5.822190 3.984347 13 C 3.848775 4.933422 6.226039 7.095502 4.980649 14 C 5.031373 6.232276 7.458459 8.384201 6.369871 15 C 6.282519 7.388821 8.678416 9.550849 7.384556 16 C 6.585287 7.494955 8.861293 9.625333 7.284990 17 C 5.751259 6.476441 7.873495 8.548630 6.129743 18 C 4.345877 5.112075 6.500106 7.216895 4.851784 19 H 3.911662 4.415740 5.820661 6.431366 3.986431 20 H 6.349680 6.884250 8.288387 8.854790 6.377429 21 H 7.653336 8.523109 9.900974 10.636288 8.256696 22 H 7.187525 8.356444 9.608815 10.515699 8.411014 23 N 5.386390 6.731515 7.791773 8.803952 7.089153 24 O 6.610555 7.961311 9.006597 10.026196 8.314648 25 O 4.704003 6.107757 6.990658 8.049552 6.658418 26 H 2.667110 4.057692 5.033638 6.064242 4.590812 27 H 2.183934 2.666439 4.067574 4.752729 2.424930 28 H 2.179228 3.436405 3.908908 4.994288 4.337438 29 H 3.420911 3.907753 3.430885 4.328196 4.995108 30 H 6.125626 5.347251 3.943746 3.588677 5.998664 31 H 5.139565 4.166152 2.831060 2.291112 4.669087 32 H 5.139522 4.166114 2.831013 2.291044 4.669058 11 12 13 14 15 11 N 0.000000 12 C 1.293279 0.000000 13 C 2.446027 1.512722 0.000000 14 C 3.749852 2.583239 1.428620 0.000000 15 C 4.902325 3.862643 2.456341 1.407894 0.000000 16 C 5.109682 4.345642 2.833738 2.441490 1.405224 17 C 4.263598 3.819689 2.452504 2.821872 2.434967 18 C 2.857907 2.514629 1.413178 2.444722 2.810842 19 H 2.521977 2.706570 2.171351 3.434671 3.896917 20 H 4.900464 4.678498 3.434135 3.908476 3.419724 21 H 6.171348 5.431903 3.920073 3.423336 2.162008 22 H 5.865106 4.741017 3.439209 2.161604 1.086453 23 N 4.397291 3.104807 2.596603 1.502190 2.458824 24 O 5.622033 4.331228 3.674569 2.349900 2.692839 25 O 4.067191 2.854263 3.070297 2.547524 3.767847 26 H 2.061969 1.082664 2.243773 2.818881 4.217721 27 H 1.046492 2.023806 2.616969 4.039183 4.970998 28 H 2.762460 2.646670 4.086137 4.739305 6.142504 29 H 4.688329 4.998711 6.493620 7.219310 8.621366 30 H 7.595754 8.510002 9.965837 11.058706 12.372053 31 H 6.527262 7.558534 8.943953 10.130153 11.381693 32 H 6.527199 7.558722 8.935782 10.123141 11.369078 16 17 18 19 20 16 C 0.000000 17 C 1.406078 0.000000 18 C 2.434359 1.405700 0.000000 19 H 3.411906 2.153340 1.086185 0.000000 20 H 2.165331 1.086604 2.164204 2.475702 0.000000 21 H 1.086335 2.165763 3.419604 4.308126 2.495721 22 H 2.163667 3.419231 3.897294 4.983360 4.317217 23 N 3.772186 4.320227 3.860090 4.758463 5.406408 24 O 4.097886 4.966292 4.793318 5.776470 6.023335 25 O 4.978893 5.265728 4.478384 5.166085 6.336715 26 H 4.979552 4.687418 3.482745 3.781651 5.623395 27 H 4.883513 3.812070 2.465183 1.779517 4.253967 28 H 6.883408 6.464142 5.150171 5.158750 7.312854 29 H 9.318479 8.784106 7.413851 7.209374 9.542405 30 H 12.704346 11.786691 10.397728 9.760516 12.230663 31 H 11.591436 10.592452 9.231365 8.518357 10.961165 32 H 11.572630 10.571637 9.215268 8.500478 10.935785 21 22 23 24 25 21 H 0.000000 22 H 2.489008 0.000000 23 N 4.620825 2.618740 0.000000 24 O 4.722723 2.325496 1.230945 0.000000 25 O 5.910223 4.020756 1.402485 2.273208 0.000000 26 H 6.052116 4.920496 2.771208 3.975221 2.069501 27 H 5.884662 6.012281 4.970784 6.157188 4.876908 28 H 7.962480 6.804147 4.453308 5.554733 3.329791 29 H 10.402623 9.276148 6.859893 7.888037 5.617016 30 H 13.764645 13.216607 11.084309 12.223796 10.006696 31 H 12.628155 12.284553 10.329519 11.512559 9.381006 32 H 12.606492 12.273024 10.329986 11.512385 9.389848 26 27 28 29 30 26 H 0.000000 27 H 2.989946 0.000000 28 H 1.929512 3.795941 0.000000 29 H 4.405459 5.571743 2.480314 0.000000 30 H 8.358569 7.997671 6.678135 4.643186 0.000000 31 H 7.571145 6.792636 6.118536 4.573153 1.783179 32 H 7.578793 6.792456 6.118403 4.573104 1.783183 31 32 31 H 0.000000 32 H 1.786214 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.725537 -0.258843 0.016412 2 8 0 -5.666815 0.769785 0.031057 3 6 0 -4.289674 0.334737 0.012916 4 6 0 -3.281352 1.317917 0.026992 5 6 0 -1.932018 0.932914 0.010174 6 6 0 -1.596818 -0.438318 -0.020816 7 6 0 -2.606176 -1.420760 -0.034856 8 6 0 -3.957125 -1.034743 -0.017922 9 1 0 -4.736555 -1.790016 -0.028651 10 1 0 -2.343976 -2.475759 -0.058719 11 7 0 -0.173253 -0.882673 -0.039355 12 6 0 0.821507 -0.056279 -0.029557 13 6 0 2.250230 -0.552865 -0.007628 14 6 0 3.376016 0.326602 0.002309 15 6 0 4.681069 -0.201187 0.023280 16 6 0 4.886520 -1.591267 0.034378 17 6 0 3.785191 -2.465358 0.024629 18 6 0 2.478550 -1.947429 0.003845 19 1 0 1.638830 -2.636356 -0.003053 20 1 0 3.943293 -3.540364 0.033298 21 1 0 5.897591 -1.988255 0.050520 22 1 0 5.532418 0.473741 0.030786 23 7 0 3.290358 1.826312 -0.008131 24 8 0 4.339640 2.469837 0.002324 25 8 0 2.067044 2.511884 -0.029502 26 1 0 0.641858 1.011346 -0.037623 27 1 0 0.014495 -1.911942 -0.061724 28 1 0 -1.160958 1.696460 0.021455 29 1 0 -3.547628 2.370921 0.050906 30 1 0 -7.682436 0.258523 0.033532 31 1 0 -6.644802 -0.859537 -0.890041 32 1 0 -6.633108 -0.897006 0.895741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9321610 0.1423699 0.1236127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1272.7240852019 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.42D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 7.55D-07 NBFU= 588 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999921 -0.000768 0.000093 0.012552 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) = -876.355663772 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0056 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 0.007726892 0.000001072 0.018905806 2 8 0.042414654 -0.000056482 0.018952140 3 6 -0.032467375 0.000070772 -0.038593785 4 6 0.010888691 0.000016800 0.002099753 5 6 -0.002919874 -0.000010570 -0.013413098 6 6 0.015703248 0.000585185 0.001207843 7 6 -0.009505461 0.000106842 0.005838313 8 6 0.005137525 -0.000045991 0.012850290 9 1 0.001589635 -0.000014432 0.004754532 10 1 -0.002394612 0.000020864 0.000136215 11 7 -0.028968745 0.000471694 -0.022325604 12 6 0.040971768 -0.000840177 0.016887887 13 6 -0.024690704 0.001545895 -0.010487356 14 6 0.001381574 0.000015369 0.000900711 15 6 -0.001872556 -0.000007842 -0.007970867 16 6 -0.012634920 0.000412276 -0.006979790 17 6 -0.010915884 0.000425826 0.002529283 18 6 0.006551406 -0.000170561 0.019821819 19 1 0.004217256 -0.000304767 0.003487490 20 1 -0.002770602 0.000103191 0.001290820 21 1 -0.003104098 0.000098292 -0.000784195 22 1 -0.002038093 0.000046334 -0.004138740 23 7 -0.085226824 0.003091845 0.008762359 24 8 -0.001419430 -0.000111967 -0.043715431 25 8 0.108771386 -0.003768299 0.020136130 26 1 0.003042380 -0.000890946 0.001512701 27 1 -0.024599099 -0.000688930 0.008845438 28 1 -0.003259705 -0.000087624 -0.003534638 29 1 0.002581971 -0.000016887 -0.002302233 30 1 -0.000232959 0.000002814 0.006109836 31 1 -0.000978907 0.000975334 -0.000391587 32 1 -0.000978537 -0.000974932 -0.000392042 ------------------------------------------------------------------- Cartesian Forces: Max 0.108771386 RMS 0.018609903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109384036 RMS 0.013858493 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.37D-02 DEPred=-5.85D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0099D-01 Trust test= 9.18D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.511 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.70478. Iteration 1 RMS(Cart)= 0.23676109 RMS(Int)= 0.01911020 Iteration 2 RMS(Cart)= 0.02700064 RMS(Int)= 0.00014929 Iteration 3 RMS(Cart)= 0.00024845 RMS(Int)= 0.00007605 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78962 -0.02394 -0.07666 0.00000 -0.07666 2.71297 R2 2.05591 -0.00188 -0.00663 0.00000 -0.00663 2.04928 R3 2.06059 0.00045 0.00134 0.00000 0.00134 2.06193 R4 2.06059 0.00046 0.00135 0.00000 0.00135 2.06195 R5 2.72941 -0.06334 -0.17932 0.00000 -0.17932 2.55009 R6 2.66147 -0.01218 -0.05191 0.00000 -0.05188 2.60958 R7 2.66379 -0.01256 -0.04795 0.00000 -0.04793 2.61585 R8 2.65183 -0.02253 -0.06834 0.00000 -0.06833 2.58350 R9 2.05302 -0.00335 -0.01156 0.00000 -0.01156 2.04146 R10 2.66819 -0.01345 -0.04044 0.00000 -0.04046 2.62774 R11 2.05073 -0.00334 -0.01546 0.00000 -0.01546 2.03527 R12 2.66189 -0.01546 -0.05118 0.00000 -0.05121 2.61069 R13 2.81837 -0.03482 -0.09207 0.00000 -0.09207 2.72630 R14 2.65529 -0.01938 -0.06244 0.00000 -0.06244 2.59285 R15 2.05480 -0.00219 -0.00852 0.00000 -0.00852 2.04628 R16 2.05108 -0.00468 -0.01486 0.00000 -0.01486 2.03622 R17 2.44394 0.00187 0.00412 0.00000 0.00412 2.44807 R18 1.97758 -0.02563 -0.07573 0.00000 -0.07573 1.90185 R19 2.85863 -0.02914 -0.08788 0.00000 -0.08788 2.77075 R20 2.04594 -0.00181 -0.02363 0.00000 -0.02363 2.02231 R21 2.69970 -0.02034 0.01327 0.00000 0.01321 2.71291 R22 2.67052 -0.01050 -0.03648 0.00000 -0.03643 2.63409 R23 2.66053 -0.01998 -0.05350 0.00000 -0.05360 2.60693 R24 2.83873 -0.02656 -0.05738 0.00000 -0.05738 2.78135 R25 2.65549 -0.01556 -0.06210 0.00000 -0.06214 2.59335 R26 2.05310 -0.00424 -0.01143 0.00000 -0.01143 2.04167 R27 2.65710 -0.01316 -0.05935 0.00000 -0.05929 2.59781 R28 2.05288 -0.00312 -0.01181 0.00000 -0.01181 2.04107 R29 2.65639 -0.01704 -0.06056 0.00000 -0.06046 2.59593 R30 2.05338 -0.00303 -0.01094 0.00000 -0.01094 2.04245 R31 2.05259 -0.00364 -0.01229 0.00000 -0.01229 2.04030 R32 2.32615 -0.04330 -0.08716 0.00000 -0.08716 2.23899 R33 2.65031 -0.10938 -0.24972 0.00000 -0.24972 2.40059 A1 1.87474 -0.01019 -0.06119 0.00000 -0.06149 1.81325 A2 1.91666 0.00223 0.01027 0.00000 0.00992 1.92658 A3 1.91666 0.00223 0.01027 0.00000 0.00993 1.92659 A4 1.91790 0.00180 0.01239 0.00000 0.01207 1.92997 A5 1.91790 0.00180 0.01239 0.00000 0.01207 1.92997 A6 1.91951 0.00188 0.01513 0.00000 0.01473 1.93424 A7 2.06442 -0.00461 -0.05111 0.00000 -0.05111 2.01331 A8 2.06262 -0.01545 -0.05417 0.00000 -0.05419 2.00843 A9 2.11513 0.01360 0.03534 0.00000 0.03532 2.15045 A10 2.10544 0.00184 0.01882 0.00000 0.01887 2.12430 A11 2.09067 0.00022 -0.00636 0.00000 -0.00632 2.08435 A12 2.09598 -0.00100 0.00270 0.00000 0.00268 2.09866 A13 2.09654 0.00078 0.00366 0.00000 0.00364 2.10019 A14 2.08861 -0.00248 -0.00986 0.00000 -0.00987 2.07875 A15 2.08293 -0.00230 -0.01954 0.00000 -0.01953 2.06340 A16 2.11164 0.00478 0.02939 0.00000 0.02940 2.14104 A17 2.10301 0.00353 0.01469 0.00000 0.01465 2.11767 A18 2.11323 0.00607 0.03211 0.00000 0.03213 2.14537 A19 2.06694 -0.00961 -0.04681 0.00000 -0.04678 2.02015 A20 2.09118 -0.00055 -0.00549 0.00000 -0.00552 2.08566 A21 2.09917 0.00129 0.00814 0.00000 0.00816 2.10733 A22 2.09284 -0.00074 -0.00266 0.00000 -0.00264 2.09020 A23 2.08746 -0.00257 -0.01182 0.00000 -0.01181 2.07565 A24 2.10232 0.00314 0.01351 0.00000 0.01350 2.11582 A25 2.09340 -0.00057 -0.00169 0.00000 -0.00169 2.09171 A26 2.14564 0.01980 0.08737 0.00000 0.08737 2.23301 A27 2.05392 -0.01499 -0.06900 0.00000 -0.06900 1.98492 A28 2.08362 -0.00481 -0.01837 0.00000 -0.01837 2.06526 A29 2.11392 0.01853 0.03328 0.00000 0.03328 2.14720 A30 2.09720 -0.00629 0.00478 0.00000 0.00478 2.10198 A31 2.07207 -0.01224 -0.03806 0.00000 -0.03806 2.03400 A32 2.14394 -0.01695 0.08447 0.00000 0.08448 2.22842 A33 2.06765 0.02319 -0.04560 0.00000 -0.04559 2.02206 A34 2.07159 -0.00623 -0.03887 0.00000 -0.03889 2.03271 A35 2.09415 0.00933 -0.00042 0.00000 -0.00058 2.09357 A36 2.17682 -0.01702 0.14052 0.00000 0.14061 2.31743 A37 2.01221 0.00768 -0.14010 0.00000 -0.14002 1.87219 A38 2.10190 -0.00448 0.01279 0.00000 0.01264 2.11453 A39 2.08700 0.00038 -0.01260 0.00000 -0.01253 2.07448 A40 2.09429 0.00410 -0.00019 0.00000 -0.00011 2.09417 A41 2.09483 0.00035 0.00075 0.00000 0.00076 2.09560 A42 2.09173 -0.00091 -0.00454 0.00000 -0.00455 2.08719 A43 2.09662 0.00056 0.00379 0.00000 0.00378 2.10040 A44 2.09338 0.00017 -0.00173 0.00000 -0.00156 2.09182 A45 2.09555 0.00036 0.00196 0.00000 0.00188 2.09742 A46 2.09426 -0.00053 -0.00023 0.00000 -0.00032 2.09394 A47 2.11052 0.00085 0.02748 0.00000 0.02763 2.13815 A48 2.09550 0.00378 0.00188 0.00000 0.00180 2.09730 A49 2.07717 -0.00463 -0.02936 0.00000 -0.02943 2.04774 A50 2.06378 0.00539 -0.05218 0.00000 -0.05218 2.01160 A51 2.13870 -0.02511 0.07552 0.00000 0.07552 2.21422 A52 2.08070 0.01971 -0.02334 0.00000 -0.02334 2.05736 D1 3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14158 D2 -1.05643 -0.00259 -0.01575 0.00000 -0.01579 -1.07222 D3 1.05642 0.00259 0.01573 0.00000 0.01577 1.07219 D4 -3.14155 0.00001 0.00007 0.00000 0.00007 -3.14148 D5 -0.00005 -0.00001 -0.00009 0.00000 -0.00009 -0.00014 D6 3.14152 -0.00002 -0.00012 0.00000 -0.00012 3.14140 D7 0.00005 0.00001 0.00008 0.00000 0.00008 0.00013 D8 0.00002 0.00000 0.00004 0.00000 0.00004 0.00006 D9 -3.14145 0.00003 0.00024 0.00000 0.00024 -3.14121 D10 -3.14158 0.00000 0.00001 0.00000 0.00002 -3.14157 D11 0.00004 0.00001 0.00007 0.00000 0.00008 0.00012 D12 -0.00009 -0.00002 -0.00015 0.00000 -0.00016 -0.00025 D13 3.14154 -0.00001 -0.00010 0.00000 -0.00010 3.14144 D14 0.00006 0.00001 0.00010 0.00000 0.00010 0.00016 D15 -3.14130 0.00005 0.00049 0.00000 0.00048 -3.14082 D16 3.14153 -0.00001 -0.00011 0.00000 -0.00010 3.14143 D17 0.00017 0.00002 0.00029 0.00000 0.00028 0.00045 D18 -0.00007 -0.00001 -0.00012 0.00000 -0.00012 -0.00019 D19 -3.14159 -0.00000 0.00001 0.00000 0.00001 -3.14157 D20 3.14129 -0.00005 -0.00052 0.00000 -0.00053 3.14076 D21 -0.00023 -0.00004 -0.00039 0.00000 -0.00040 -0.00062 D22 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D23 -3.14158 -0.00000 0.00001 0.00000 0.00001 -3.14157 D24 3.14152 -0.00001 -0.00012 0.00000 -0.00012 3.14140 D25 -0.00006 -0.00001 -0.00011 0.00000 -0.00011 -0.00017 D26 -0.00106 -0.00019 -0.00180 0.00000 -0.00179 -0.00285 D27 3.14108 -0.00008 -0.00088 0.00000 -0.00089 3.14018 D28 3.14061 -0.00018 -0.00168 0.00000 -0.00167 3.13894 D29 -0.00045 -0.00007 -0.00076 0.00000 -0.00077 -0.00121 D30 0.00008 0.00002 0.00013 0.00000 0.00014 0.00022 D31 -3.14155 0.00001 0.00008 0.00000 0.00008 -3.14147 D32 -3.14152 0.00002 0.00012 0.00000 0.00012 -3.14140 D33 0.00004 0.00001 0.00006 0.00000 0.00006 0.00010 D34 3.10951 0.00072 0.00482 0.00000 0.00483 3.11435 D35 -0.03274 0.00062 0.00369 0.00000 0.00369 -0.02905 D36 -0.03263 0.00060 0.00388 0.00000 0.00389 -0.02874 D37 3.10831 0.00051 0.00276 0.00000 0.00274 3.11105 D38 3.14042 -0.00020 -0.00200 0.00000 -0.00199 3.13843 D39 -0.00147 -0.00025 -0.00251 0.00000 -0.00251 -0.00398 D40 -0.00053 -0.00011 -0.00090 0.00000 -0.00090 -0.00143 D41 3.14077 -0.00016 -0.00140 0.00000 -0.00142 3.13935 D42 3.14117 -0.00005 -0.00071 0.00000 -0.00074 3.14044 D43 -0.00051 -0.00005 -0.00087 0.00000 -0.00090 -0.00141 D44 -0.00012 0.00001 -0.00021 0.00000 -0.00021 -0.00033 D45 3.14138 0.00001 -0.00036 0.00000 -0.00037 3.14100 D46 -3.14131 0.00003 0.00048 0.00000 0.00044 -3.14086 D47 -0.00005 -0.00004 -0.00009 0.00000 -0.00013 -0.00018 D48 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 D49 3.14126 -0.00010 -0.00057 0.00000 -0.00057 3.14069 D50 0.00016 0.00002 0.00026 0.00000 0.00027 0.00042 D51 -3.14154 0.00001 0.00009 0.00000 0.00010 -3.14144 D52 -3.14135 0.00002 0.00041 0.00000 0.00038 -3.14097 D53 0.00014 0.00001 0.00023 0.00000 0.00022 0.00035 D54 3.14150 -0.00002 -0.00016 0.00000 -0.00017 3.14133 D55 -0.00036 0.00000 -0.00062 0.00000 -0.00062 -0.00098 D56 -0.00018 -0.00002 -0.00031 0.00000 -0.00031 -0.00050 D57 3.14114 0.00000 -0.00077 0.00000 -0.00077 3.14038 D58 -0.00006 -0.00002 -0.00011 0.00000 -0.00011 -0.00017 D59 3.14156 -0.00000 -0.00006 0.00000 -0.00006 3.14150 D60 -3.14156 -0.00001 0.00006 0.00000 0.00006 -3.14150 D61 0.00007 0.00001 0.00011 0.00000 0.00011 0.00017 D62 -0.00006 -0.00000 -0.00010 0.00000 -0.00010 -0.00016 D63 -3.14149 0.00003 0.00018 0.00000 0.00017 -3.14132 D64 3.14150 -0.00002 -0.00015 0.00000 -0.00015 3.14136 D65 0.00008 0.00001 0.00013 0.00000 0.00012 0.00020 D66 0.00009 0.00003 0.00016 0.00000 0.00015 0.00024 D67 -3.14117 0.00010 0.00072 0.00000 0.00070 -3.14047 D68 3.14152 -0.00001 -0.00012 0.00000 -0.00012 3.14140 D69 0.00026 0.00006 0.00044 0.00000 0.00043 0.00069 Item Value Threshold Converged? Maximum Force 0.109384 0.000450 NO RMS Force 0.013858 0.000300 NO Maximum Displacement 1.301071 0.001800 NO RMS Displacement 0.233999 0.001200 NO Predicted change in Energy=-9.161832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433108 0.000053 -0.037130 2 8 0 0.245778 0.001858 1.386236 3 6 0 1.379417 -0.000719 2.118268 4 6 0 1.192553 0.000892 3.486497 5 6 0 2.281490 -0.001716 4.313085 6 6 0 3.554794 -0.005751 3.754264 7 6 0 3.738410 -0.007384 2.385005 8 6 0 2.644607 -0.004990 1.556645 9 1 0 2.781355 -0.006362 0.487837 10 1 0 4.734408 -0.010551 1.960110 11 7 0 4.759440 -0.008737 4.548107 12 6 0 4.862396 -0.005316 5.839466 13 6 0 6.150718 -0.042452 6.538497 14 6 0 6.380596 -0.038801 7.955579 15 6 0 7.670031 -0.079027 8.444291 16 6 0 8.749159 -0.122414 7.597582 17 6 0 8.556902 -0.126596 6.236394 18 6 0 7.282243 -0.087441 5.725730 19 1 0 7.178439 -0.093448 4.651069 20 1 0 9.405565 -0.160995 5.567999 21 1 0 9.747884 -0.153236 8.007687 22 1 0 7.822653 -0.075703 9.513857 23 7 0 5.474959 0.001958 9.115079 24 8 0 6.007779 -0.008069 10.173290 25 8 0 4.205662 0.046584 9.089530 26 1 0 3.986215 0.027233 6.453051 27 1 0 5.604549 -0.012823 4.001623 28 1 0 2.113433 -0.001128 5.376913 29 1 0 0.194256 0.003884 3.899333 30 1 0 -0.576629 0.002568 -0.432628 31 1 0 0.970152 0.896530 -0.350929 32 1 0 0.965064 -0.900017 -0.349334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435641 0.000000 3 C 2.353984 1.349449 0.000000 4 C 3.604539 2.303797 1.380931 0.000000 5 C 4.726615 3.565190 2.372964 1.367127 0.000000 6 C 4.911173 4.069053 2.721906 2.377377 1.390539 7 C 4.097781 3.632644 2.374035 2.773939 2.416638 8 C 2.725963 2.404884 1.384249 2.415124 2.780256 9 H 2.406220 2.690044 2.150295 3.393568 3.857773 10 H 4.742390 4.525183 3.358731 3.856776 3.399025 11 N 6.304096 5.510961 4.162781 3.721531 2.489081 12 C 7.358872 6.414395 5.096909 4.359386 2.998488 13 C 8.713882 7.836841 6.504267 5.822369 4.463748 14 C 9.962806 8.988543 7.686836 6.847631 5.483777 15 C 11.149610 10.244130 8.921688 8.157440 6.790376 16 C 11.289841 10.531084 9.184268 8.603401 7.254876 17 C 10.264949 9.623686 8.275936 7.862050 6.564718 18 C 8.951472 8.267467 6.918429 6.488936 5.197157 19 H 8.215073 7.663550 6.328691 6.098848 4.909456 20 H 10.580567 10.070519 8.737585 8.474221 7.235511 21 H 12.308843 11.582646 10.234245 9.677737 8.331872 22 H 12.076111 11.111853 9.808958 8.960645 7.599868 23 N 10.449076 9.331632 8.107333 7.072478 5.766924 24 O 11.633129 10.507762 9.290057 8.240126 6.944586 25 O 9.875740 8.661606 7.522526 6.361988 5.149680 26 H 7.399172 6.297946 5.058312 4.075007 2.736125 27 H 6.561668 5.962960 4.625896 4.441987 3.337642 28 H 5.668805 4.406092 3.340291 2.102783 1.077020 29 H 3.943704 2.513626 2.139350 1.080296 2.127855 30 H 1.084432 1.996151 3.214529 4.299947 5.539914 31 H 1.091126 2.083961 2.658850 3.946830 4.927421 32 H 1.091135 2.083975 2.658850 3.946769 4.927279 6 7 8 9 10 6 C 0.000000 7 C 1.381516 0.000000 8 C 2.378648 1.372075 0.000000 9 H 3.356747 2.124901 1.077522 0.000000 10 H 2.147207 1.082847 2.128399 2.445817 0.000000 11 N 1.442695 2.391969 3.663520 4.516484 2.588119 12 C 2.461278 3.632719 4.822980 5.742009 3.881470 13 C 3.806852 4.803327 6.092049 6.925633 4.792554 14 C 5.063329 6.165503 7.409798 8.289919 6.217425 15 C 6.239944 7.223414 8.526431 9.338608 7.118087 16 C 6.462672 7.231306 8.589077 9.283136 6.921837 17 C 5.585398 6.169707 7.541225 8.149682 5.736858 18 C 4.217491 4.870894 6.236644 6.906525 4.547227 19 H 3.734000 4.120224 5.489891 6.055942 3.636126 20 H 6.127419 6.501669 7.862941 8.349378 5.904168 21 H 7.514501 8.231015 9.596586 10.251939 7.856748 22 H 7.168852 8.216218 9.493913 10.338691 8.160919 23 N 5.694334 6.950510 8.070989 9.037969 7.193202 24 O 6.871757 8.112177 9.249730 10.208713 8.311305 25 O 5.375075 6.721004 7.693108 8.718978 7.149228 26 H 2.733251 4.075733 5.076981 6.085770 4.554968 27 H 2.064639 2.468999 3.839171 4.507456 2.219217 28 H 2.170376 3.404717 3.857020 4.934492 4.306290 29 H 3.363681 3.854133 3.390057 4.281529 4.936980 30 H 5.882073 5.153515 3.785977 3.481866 5.825159 31 H 4.934276 3.995703 2.693580 2.190707 4.509248 32 H 4.934159 3.995604 2.693455 2.190522 4.509173 11 12 13 14 15 11 N 0.000000 12 C 1.295460 0.000000 13 C 2.428671 1.466219 0.000000 14 C 3.773581 2.604609 1.435611 0.000000 15 C 4.863818 3.830582 2.437560 1.379529 0.000000 16 C 5.022954 4.267506 2.807125 2.396924 1.372339 17 C 4.157514 3.717746 2.426535 2.774818 2.379834 18 C 2.785233 2.423910 1.393902 2.405734 2.746092 19 H 2.422670 2.604632 2.149697 3.399901 3.824971 20 H 4.759185 4.553934 3.398521 3.855633 3.360334 21 H 6.072408 5.347061 3.887209 3.369635 2.124524 22 H 5.834932 4.719028 3.413098 2.123469 1.080406 23 N 4.622696 3.332406 2.664094 1.471829 2.296705 24 O 5.762033 4.482627 3.637765 2.249039 2.399491 25 O 4.575396 3.316159 3.209196 2.454276 3.526182 26 H 2.056205 1.070159 2.167309 2.827545 4.188893 27 H 1.006415 1.982048 2.595170 4.029478 4.899785 28 H 2.772783 2.787610 4.201268 4.985942 6.347492 29 H 4.611070 5.055267 6.515118 7.397685 8.749327 30 H 7.299417 8.301940 9.687920 10.898013 12.116672 31 H 6.259294 7.367759 8.670878 9.957199 11.099368 32 H 6.259122 7.368238 8.664217 9.951948 11.088663 16 17 18 19 20 16 C 0.000000 17 C 1.374704 0.000000 18 C 2.378422 1.373706 0.000000 19 H 3.339152 2.101076 1.079680 0.000000 20 H 2.133439 1.080816 2.130443 2.409443 0.000000 21 H 1.080087 2.134625 3.360215 4.227589 2.463598 22 H 2.129015 3.359088 3.826498 4.905307 4.252373 23 N 3.610907 4.219209 3.842129 4.778947 5.296979 24 O 3.763311 4.691612 4.627239 5.645588 5.725123 25 O 4.785168 5.206118 4.560533 5.343870 6.283570 26 H 4.900814 4.578404 3.377269 3.667696 5.494370 27 H 4.778232 3.704529 2.406817 1.704526 4.113783 28 H 6.998495 6.501749 5.181285 5.117583 7.296386 29 H 9.320909 8.684050 7.320083 7.025196 9.362683 30 H 12.307323 11.309904 9.984755 9.273309 11.648110 31 H 11.168259 10.099425 8.816829 8.033856 10.358970 32 H 11.151245 10.079981 8.801900 8.016272 10.334556 21 22 23 24 25 21 H 0.000000 22 H 2.445623 0.000000 23 N 4.416819 2.382587 0.000000 24 O 4.324269 1.932148 1.184823 0.000000 25 O 5.650357 3.643848 1.270338 2.103603 0.000000 26 H 5.970452 4.908909 3.050147 4.234164 2.645667 27 H 5.765023 5.942109 5.115120 6.184827 5.277046 28 H 8.076444 7.050891 5.027301 6.178285 4.261834 29 H 10.400724 9.472151 7.422253 8.553345 6.559828 30 H 13.336369 13.018703 11.304001 12.483590 10.655690 31 H 12.166225 12.050560 10.521352 11.702784 10.015647 32 H 12.146416 12.041120 10.522730 11.702571 10.024455 26 27 28 29 30 26 H 0.000000 27 H 2.937705 0.000000 28 H 2.160136 3.752259 0.000000 29 H 4.571758 5.411286 2.422087 0.000000 30 H 8.260310 7.607219 6.402125 4.400017 0.000000 31 H 7.493093 6.422559 5.909403 4.411752 1.788400 32 H 7.500639 6.422053 5.909032 4.411616 1.788411 31 32 31 H 0.000000 32 H 1.796555 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.606628 -0.288516 0.007514 2 8 0 -5.633049 0.766418 0.025464 3 6 0 -4.344984 0.364320 0.010645 4 6 0 -3.413463 1.383601 0.028176 5 6 0 -2.081370 1.076352 0.015422 6 6 0 -1.695595 -0.259253 -0.015179 7 6 0 -2.629985 -1.276700 -0.032626 8 6 0 -3.966553 -0.966853 -0.019569 9 1 0 -4.700124 -1.755997 -0.032943 10 1 0 -2.318834 -2.313607 -0.056418 11 7 0 -0.314587 -0.676329 -0.030504 12 6 0 0.743386 0.071228 -0.022116 13 6 0 2.105319 -0.471618 -0.006214 14 6 0 3.341123 0.258945 0.000476 15 6 0 4.542209 -0.419447 0.017144 16 6 0 4.582752 -1.791152 0.027086 17 6 0 3.413974 -2.514843 0.020696 18 6 0 2.205488 -1.861875 0.004528 19 1 0 1.313465 -2.470145 0.001112 20 1 0 3.443928 -3.595214 0.028765 21 1 0 5.537303 -2.296378 0.040006 22 1 0 5.461582 0.148007 0.022092 23 7 0 3.651954 1.697556 -0.007307 24 8 0 4.806054 1.965448 0.002347 25 8 0 2.819558 2.657038 -0.023762 26 1 0 0.653719 1.137605 -0.028318 27 1 0 -0.193430 -1.675208 -0.051326 28 1 0 -1.371662 1.886332 0.030227 29 1 0 -3.735348 2.414552 0.052062 30 1 0 -7.556838 0.233831 0.023298 31 1 0 -6.509262 -0.880084 -0.904145 32 1 0 -6.500613 -0.918647 0.891974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9848962 0.1405904 0.1231324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1291.5983036149 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.33D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 5.92D-07 NBFU= 588 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999813 -0.000896 0.000152 0.019294 Ang= -2.21 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) = -876.367870192 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0034 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 -0.010284939 0.000032484 0.001195256 2 8 0.013344861 -0.000053444 -0.000884048 3 6 -0.024649269 0.000097975 -0.019474350 4 6 -0.000912367 0.000039415 0.016450319 5 6 -0.000794985 -0.000012841 0.007272315 6 6 0.023877520 0.000470721 0.015602854 7 6 0.005388159 0.000039192 -0.003553881 8 6 0.007288768 -0.000039756 -0.007384830 9 1 0.001335248 -0.000017023 0.000234386 10 1 0.001283550 0.000002843 -0.000505628 11 7 -0.032673225 0.000581922 -0.001566174 12 6 0.018472054 -0.000031001 0.023463287 13 6 -0.014251230 0.001088006 0.001630288 14 6 0.003718985 -0.000193785 -0.011449983 15 6 0.012308639 -0.000474744 -0.002840775 16 6 0.012300161 -0.000416402 0.000868806 17 6 0.008557054 -0.000324271 -0.010633926 18 6 0.005217554 -0.000192554 -0.000244990 19 1 0.003089689 -0.000304747 -0.000778779 20 1 0.000738586 -0.000031624 -0.001432665 21 1 0.001763520 -0.000066306 0.000630048 22 1 0.001573727 -0.000107319 -0.005567129 23 7 -0.082276816 0.003002955 0.002730101 24 8 0.020650251 -0.000394773 0.047044363 25 8 0.033599721 -0.001587160 -0.043388589 26 1 -0.010686501 -0.000408574 0.001479337 27 1 0.003821804 -0.000651527 -0.004081898 28 1 0.001729353 -0.000038406 0.003967116 29 1 -0.001612562 -0.000009408 -0.001657009 30 1 0.000389806 -0.000004878 -0.004144418 31 1 -0.001152248 0.000127705 -0.001489760 32 1 -0.001154863 -0.000122676 -0.001489644 ------------------------------------------------------------------- Cartesian Forces: Max 0.082276816 RMS 0.013727580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081223015 RMS 0.015139824 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00369 Eigenvalues --- 0.00369 0.01261 0.01287 0.01301 0.01526 Eigenvalues --- 0.01732 0.01732 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03120 0.09827 0.10549 0.15884 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.20360 0.22000 0.22000 Eigenvalues --- 0.22031 0.22375 0.22982 0.23989 0.24130 Eigenvalues --- 0.24480 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26678 0.28805 0.29231 0.30703 Eigenvalues --- 0.32377 0.33126 0.34659 0.34808 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36146 Eigenvalues --- 0.37429 0.38319 0.38359 0.38458 0.38806 Eigenvalues --- 0.41718 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.50098 0.69460 0.84575 RFO step: Lambda=-6.10785247D-02 EMin= 2.29999998D-03 Quartic linear search produced a step of -0.37246. Iteration 1 RMS(Cart)= 0.16897110 RMS(Int)= 0.01987382 Iteration 2 RMS(Cart)= 0.12648490 RMS(Int)= 0.00624673 Iteration 3 RMS(Cart)= 0.00803887 RMS(Int)= 0.00003426 Iteration 4 RMS(Cart)= 0.00004873 RMS(Int)= 0.00001716 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71297 0.00429 0.02855 -0.03609 -0.00753 2.70543 R2 2.04928 0.00115 0.00247 -0.00170 0.00077 2.05005 R3 2.06193 -0.00003 -0.00050 0.00071 0.00021 2.06214 R4 2.06195 -0.00004 -0.00050 0.00071 0.00021 2.06215 R5 2.55009 0.00274 0.06679 -0.10340 -0.03661 2.51348 R6 2.60958 0.02349 0.01932 0.00779 0.02713 2.63671 R7 2.61585 0.01653 0.01785 -0.00026 0.01762 2.63347 R8 2.58350 0.01140 0.02545 -0.02037 0.00507 2.58857 R9 2.04146 0.00086 0.00430 -0.00471 -0.00040 2.04106 R10 2.62774 0.00631 0.01507 -0.01317 0.00187 2.62961 R11 2.03527 0.00365 0.00576 -0.00151 0.00425 2.03953 R12 2.61069 0.01257 0.01907 -0.00936 0.00970 2.62039 R13 2.72630 -0.01403 0.03429 -0.08291 -0.04861 2.67768 R14 2.59285 0.01374 0.02326 -0.01323 0.01004 2.60288 R15 2.04628 0.00138 0.00317 -0.00209 0.00108 2.04736 R16 2.03622 -0.00006 0.00554 -0.00813 -0.00259 2.03363 R17 2.44807 0.00268 -0.00154 0.00406 0.00253 2.45059 R18 1.90185 0.00543 0.02821 -0.03368 -0.00548 1.89637 R19 2.77075 -0.00503 0.03273 -0.06306 -0.03033 2.74042 R20 2.02231 0.00959 0.00880 0.00681 0.01561 2.03792 R21 2.71291 -0.02390 -0.00492 -0.04493 -0.04985 2.66306 R22 2.63409 0.01417 0.01357 -0.00009 0.01346 2.64756 R23 2.60693 0.01944 0.01996 -0.00488 0.01510 2.62204 R24 2.78135 0.02231 0.02137 -0.00565 0.01572 2.79707 R25 2.59335 0.01835 0.02315 -0.00352 0.01964 2.61298 R26 2.04167 -0.00529 0.00426 -0.01459 -0.01034 2.03133 R27 2.59781 0.01271 0.02208 -0.00766 0.01442 2.61223 R28 2.04107 0.00187 0.00440 -0.00305 0.00135 2.04242 R29 2.59593 0.00864 0.02252 -0.01705 0.00545 2.60138 R30 2.04245 0.00147 0.00407 -0.00335 0.00072 2.04317 R31 2.04030 0.00048 0.00458 -0.00572 -0.00114 2.03916 R32 2.23899 0.05131 0.03246 -0.00398 0.02849 2.26748 R33 2.40059 -0.03275 0.09301 -0.21407 -0.12106 2.27953 A1 1.81325 0.00515 0.02290 -0.02108 0.00188 1.81514 A2 1.92658 0.00119 -0.00370 0.01034 0.00670 1.93327 A3 1.92659 0.00119 -0.00370 0.01035 0.00670 1.93329 A4 1.92997 -0.00320 -0.00450 -0.00423 -0.00866 1.92130 A5 1.92997 -0.00320 -0.00450 -0.00423 -0.00867 1.92131 A6 1.93424 -0.00081 -0.00549 0.00734 0.00190 1.93614 A7 2.01331 0.03109 0.01904 0.04212 0.06115 2.07446 A8 2.00843 -0.00205 0.02018 -0.03724 -0.01707 1.99136 A9 2.15045 0.01286 -0.01316 0.05018 0.03700 2.18745 A10 2.12430 -0.01082 -0.00703 -0.01294 -0.01993 2.10438 A11 2.08435 0.00626 0.00235 0.01241 0.01478 2.09912 A12 2.09866 -0.00532 -0.00100 -0.01389 -0.01490 2.08376 A13 2.10019 -0.00094 -0.00136 0.00148 0.00012 2.10030 A14 2.07875 0.00066 0.00368 -0.00588 -0.00223 2.07651 A15 2.06340 0.00204 0.00728 -0.00301 0.00428 2.06768 A16 2.14104 -0.00270 -0.01095 0.00889 -0.00205 2.13899 A17 2.11767 -0.00215 -0.00546 0.00211 -0.00338 2.11428 A18 2.14537 -0.00312 -0.01197 0.01027 -0.00168 2.14368 A19 2.02015 0.00527 0.01743 -0.01238 0.00507 2.02522 A20 2.08566 0.00438 0.00206 0.00644 0.00849 2.09415 A21 2.10733 -0.00223 -0.00304 -0.00018 -0.00321 2.10412 A22 2.09020 -0.00215 0.00098 -0.00626 -0.00528 2.08492 A23 2.07565 0.00167 0.00440 -0.00215 0.00228 2.07793 A24 2.11582 0.00055 -0.00503 0.01004 0.00499 2.12082 A25 2.09171 -0.00221 0.00063 -0.00789 -0.00727 2.08444 A26 2.23301 0.00134 -0.03254 0.05195 0.01941 2.25242 A27 1.98492 -0.00196 0.02570 -0.04488 -0.01918 1.96574 A28 2.06526 0.00061 0.00684 -0.00708 -0.00024 2.06502 A29 2.14720 0.02006 -0.01240 0.07725 0.06485 2.21205 A30 2.10198 -0.01499 -0.00178 -0.04153 -0.04331 2.05867 A31 2.03400 -0.00507 0.01418 -0.03572 -0.02155 2.01246 A32 2.22842 -0.05044 -0.03146 -0.09784 -0.12930 2.09912 A33 2.02206 0.04098 0.01698 0.09942 0.11641 2.13846 A34 2.03271 0.00946 0.01448 -0.00159 0.01289 2.04560 A35 2.09357 0.00009 0.00022 0.01004 0.01028 2.10385 A36 2.31743 -0.08122 -0.05237 -0.14449 -0.19687 2.12056 A37 1.87219 0.08113 0.05215 0.13445 0.18659 2.05878 A38 2.11453 -0.00284 -0.00471 -0.00834 -0.01302 2.10152 A39 2.07448 0.00382 0.00467 0.00582 0.01047 2.08495 A40 2.09417 -0.00097 0.00004 0.00252 0.00255 2.09672 A41 2.09560 -0.00105 -0.00028 0.00189 0.00161 2.09721 A42 2.08719 0.00062 0.00169 -0.00305 -0.00136 2.08582 A43 2.10040 0.00044 -0.00141 0.00116 -0.00025 2.10016 A44 2.09182 -0.00421 0.00058 -0.00641 -0.00585 2.08597 A45 2.09742 0.00279 -0.00070 0.00613 0.00544 2.10287 A46 2.09394 0.00142 0.00012 0.00027 0.00040 2.09434 A47 2.13815 -0.00144 -0.01029 0.00440 -0.00592 2.13223 A48 2.09730 0.00394 -0.00067 0.01799 0.01734 2.11463 A49 2.04774 -0.00250 0.01096 -0.02239 -0.01141 2.03633 A50 2.01160 0.03930 0.01944 0.07055 0.08999 2.10159 A51 2.21422 -0.07253 -0.02813 -0.15453 -0.18265 2.03156 A52 2.05736 0.03323 0.00869 0.08397 0.09267 2.15003 D1 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -1.07222 -0.00030 0.00588 -0.01172 -0.00586 -1.07808 D3 1.07219 0.00030 -0.00587 0.01170 0.00585 1.07804 D4 -3.14148 0.00000 -0.00003 0.00008 0.00006 -3.14142 D5 -0.00014 -0.00001 0.00003 -0.00017 -0.00014 -0.00029 D6 3.14140 -0.00001 0.00004 -0.00019 -0.00015 3.14125 D7 0.00013 0.00000 -0.00003 0.00008 0.00005 0.00017 D8 0.00006 0.00000 -0.00001 0.00005 0.00004 0.00010 D9 -3.14121 0.00001 -0.00009 0.00032 0.00023 -3.14098 D10 -3.14157 0.00001 -0.00001 0.00008 0.00007 -3.14150 D11 0.00012 0.00001 -0.00003 0.00011 0.00009 0.00020 D12 -0.00025 -0.00001 0.00006 -0.00020 -0.00014 -0.00039 D13 3.14144 -0.00001 0.00004 -0.00017 -0.00013 3.14131 D14 0.00016 0.00000 -0.00004 0.00010 0.00007 0.00022 D15 -3.14082 0.00002 -0.00018 0.00049 0.00032 -3.14051 D16 3.14143 -0.00001 0.00004 -0.00017 -0.00013 3.14130 D17 0.00045 0.00000 -0.00010 0.00022 0.00012 0.00057 D18 -0.00019 -0.00000 0.00004 -0.00011 -0.00007 -0.00025 D19 -3.14157 -0.00001 -0.00001 -0.00012 -0.00013 3.14149 D20 3.14076 -0.00002 0.00020 -0.00052 -0.00033 3.14044 D21 -0.00062 -0.00002 0.00015 -0.00053 -0.00038 -0.00101 D22 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D23 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 3.14159 D24 3.14140 0.00001 0.00005 -0.00003 0.00002 3.14141 D25 -0.00017 0.00001 0.00004 -0.00001 0.00003 -0.00014 D26 -0.00285 -0.00010 0.00067 -0.00255 -0.00188 -0.00473 D27 3.14018 -0.00003 0.00033 -0.00123 -0.00090 3.13929 D28 3.13894 -0.00011 0.00062 -0.00256 -0.00193 3.13701 D29 -0.00121 -0.00004 0.00029 -0.00124 -0.00095 -0.00216 D30 0.00022 0.00001 -0.00005 0.00019 0.00014 0.00036 D31 -3.14147 0.00001 -0.00003 0.00016 0.00013 -3.14134 D32 -3.14140 0.00001 -0.00004 0.00017 0.00013 -3.14127 D33 0.00010 0.00001 -0.00002 0.00014 0.00012 0.00022 D34 3.11435 0.00057 -0.00180 0.00834 0.00653 3.12088 D35 -0.02905 0.00055 -0.00138 0.00734 0.00597 -0.02307 D36 -0.02874 0.00050 -0.00145 0.00694 0.00549 -0.02325 D37 3.11105 0.00048 -0.00102 0.00595 0.00493 3.11598 D38 3.13843 -0.00017 0.00074 -0.00344 -0.00271 3.13572 D39 -0.00398 -0.00022 0.00093 -0.00430 -0.00336 -0.00734 D40 -0.00143 -0.00015 0.00034 -0.00248 -0.00214 -0.00357 D41 3.13935 -0.00019 0.00053 -0.00333 -0.00279 3.13655 D42 3.14044 0.00000 0.00027 -0.00057 -0.00025 3.14019 D43 -0.00141 0.00001 0.00034 -0.00059 -0.00022 -0.00163 D44 -0.00033 0.00003 0.00008 0.00025 0.00032 -0.00001 D45 3.14100 0.00004 0.00014 0.00022 0.00035 3.14136 D46 -3.14086 0.00002 -0.00017 0.00030 0.00019 -3.14068 D47 -0.00018 -0.00005 0.00005 -0.00078 -0.00069 -0.00087 D48 0.00000 -0.00005 -0.00000 -0.00051 -0.00052 -0.00052 D49 3.14069 -0.00012 0.00021 -0.00158 -0.00139 3.13929 D50 0.00042 -0.00000 -0.00010 0.00012 0.00003 0.00045 D51 -3.14144 -0.00000 -0.00004 0.00006 0.00002 -3.14141 D52 -3.14097 0.00001 -0.00014 0.00018 0.00005 -3.14092 D53 0.00035 0.00001 -0.00008 0.00012 0.00004 0.00040 D54 3.14133 -0.00005 0.00006 -0.00062 -0.00056 3.14077 D55 -0.00098 0.00006 0.00023 0.00038 0.00061 -0.00037 D56 -0.00050 -0.00005 0.00012 -0.00066 -0.00054 -0.00104 D57 3.14038 0.00006 0.00029 0.00035 0.00063 3.14100 D58 -0.00017 -0.00002 0.00004 -0.00025 -0.00022 -0.00039 D59 3.14150 0.00001 0.00002 0.00004 0.00006 3.14155 D60 -3.14150 -0.00002 -0.00002 -0.00019 -0.00021 3.14148 D61 0.00017 0.00001 -0.00004 0.00010 0.00006 0.00024 D62 -0.00016 0.00000 0.00004 0.00000 0.00003 -0.00013 D63 -3.14132 0.00004 -0.00006 0.00050 0.00044 -3.14088 D64 3.14136 -0.00002 0.00006 -0.00029 -0.00024 3.14111 D65 0.00020 0.00002 -0.00005 0.00021 0.00017 0.00036 D66 0.00024 0.00003 -0.00006 0.00040 0.00035 0.00059 D67 -3.14047 0.00010 -0.00026 0.00142 0.00117 -3.13930 D68 3.14140 -0.00000 0.00005 -0.00010 -0.00006 3.14134 D69 0.00069 0.00007 -0.00016 0.00092 0.00077 0.00146 Item Value Threshold Converged? Maximum Force 0.081223 0.000450 NO RMS Force 0.015140 0.000300 NO Maximum Displacement 1.958020 0.001800 NO RMS Displacement 0.290162 0.001200 NO Predicted change in Energy=-4.484687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205975 0.013131 0.128267 2 8 0 0.217275 0.008830 1.559870 3 6 0 1.387201 0.002131 2.192583 4 6 0 1.282359 -0.001794 3.583920 5 6 0 2.410160 -0.009175 4.361347 6 6 0 3.656079 -0.012400 3.741641 7 6 0 3.769575 -0.008575 2.359650 8 6 0 2.636910 -0.001506 1.575932 9 1 0 2.735401 0.001178 0.504301 10 1 0 4.744477 -0.011134 1.887044 11 7 0 4.874055 -0.019859 4.465714 12 6 0 5.061792 -0.020044 5.748851 13 6 0 6.336790 -0.051979 6.439031 14 6 0 6.382631 -0.040686 7.847473 15 6 0 7.599364 -0.072774 8.513616 16 6 0 8.785085 -0.115786 7.803572 17 6 0 8.766902 -0.127625 6.421409 18 6 0 7.560734 -0.096449 5.758695 19 1 0 7.600009 -0.109547 4.680412 20 1 0 9.690873 -0.161874 5.860965 21 1 0 9.724601 -0.140359 8.337273 22 1 0 7.614023 -0.063688 9.588413 23 7 0 5.147035 0.005650 8.661101 24 8 0 5.208768 0.013692 9.859382 25 8 0 4.105394 0.033411 8.053390 26 1 0 4.192827 0.008209 6.386888 27 1 0 5.679262 -0.023436 3.866818 28 1 0 2.295272 -0.013085 5.434478 29 1 0 0.304127 0.000558 4.041782 30 1 0 -0.848675 0.018215 -0.125843 31 1 0 0.689236 0.911269 -0.259806 32 1 0 0.681870 -0.886615 -0.265168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431654 0.000000 3 C 2.378407 1.330074 0.000000 4 C 3.619443 2.287203 1.395287 0.000000 5 C 4.772620 3.557716 2.397939 1.369811 0.000000 6 C 4.996033 4.072585 2.747289 2.378977 1.391531 7 C 4.204615 3.641262 2.388249 2.772206 2.419670 8 C 2.829381 2.419711 1.393573 2.422153 2.794640 9 H 2.557253 2.730429 2.160542 3.405201 3.870749 10 H 4.867432 4.539053 3.371177 3.855610 3.401648 11 N 6.372245 5.489112 4.162422 3.698400 2.466127 12 C 7.427720 6.404509 5.113722 4.355614 2.992730 13 C 8.798687 7.826774 6.521786 5.805296 4.442638 14 C 9.886361 8.806136 7.545458 6.647719 5.285319 15 C 11.179610 10.141819 8.862959 8.013208 6.646294 16 C 11.512083 10.602203 9.285784 8.608679 7.245684 17 C 10.626049 9.836123 8.506456 8.005346 6.683267 18 C 9.263165 8.459765 7.130175 6.645044 5.337473 19 H 8.683825 8.016019 6.693336 6.413003 5.200616 20 H 11.084122 10.405653 9.079367 8.712845 7.435116 21 H 12.570425 11.676673 10.358077 9.689428 8.326238 22 H 12.015800 10.916714 9.668296 8.726267 7.376000 23 N 9.860193 8.644654 7.481851 6.380717 5.096920 24 O 10.941780 9.684882 8.566465 7.402591 6.169369 25 O 8.832523 7.568612 6.460543 5.286486 4.062858 26 H 7.420604 6.253409 5.046164 4.040737 2.698337 27 H 6.628346 5.929279 4.607114 4.406047 3.306325 28 H 5.702783 4.396720 3.366706 2.109665 1.079271 29 H 3.914766 2.483445 2.143032 1.080084 2.130162 30 H 1.084842 1.994484 3.220947 4.278323 5.545776 31 H 1.091235 2.085273 2.707009 3.994960 5.016358 32 H 1.091243 2.085290 2.707010 3.994869 5.016127 6 7 8 9 10 6 C 0.000000 7 C 1.386649 0.000000 8 C 2.393558 1.377386 0.000000 9 H 3.365740 2.124131 1.076151 0.000000 10 H 2.150381 1.083418 2.130427 2.438958 0.000000 11 N 1.416970 2.378131 3.654585 4.501897 2.581938 12 C 2.450506 3.627208 4.826349 5.737408 3.874831 13 C 3.803117 4.820149 6.110761 6.942180 4.822625 14 C 4.928767 6.078264 7.305079 8.199160 6.181515 15 C 6.190711 7.248635 8.530093 9.370846 7.215652 16 C 6.543445 7.402913 8.751949 9.481124 7.165386 17 C 5.771910 6.440911 7.814816 8.450311 6.062502 18 C 4.395669 5.092555 6.461313 7.134567 4.788347 19 H 4.055282 4.479771 5.855067 6.412221 3.995829 20 H 6.397861 6.880732 8.255036 8.780606 6.346779 21 H 7.613355 8.438701 9.796447 10.498781 8.150078 22 H 7.060644 8.187664 9.432676 10.311462 8.218767 23 N 5.140464 6.450263 7.516675 8.505845 6.786028 24 O 6.311758 7.636606 8.673536 9.676531 7.985884 25 O 4.335339 5.703790 6.641922 7.672462 6.199535 26 H 2.699233 4.049453 5.056310 6.060444 4.533573 27 H 2.027082 2.432833 3.808483 4.469166 2.189401 28 H 2.171979 3.410009 3.873658 4.949805 4.310788 29 H 3.365387 3.852140 3.394451 4.292419 4.935558 30 H 5.937270 5.244676 3.878883 3.639089 5.944402 31 H 5.066250 4.146824 2.827813 2.366202 4.680253 32 H 5.066033 4.146631 2.827587 2.365851 4.680092 11 12 13 14 15 11 N 0.000000 12 C 1.296798 0.000000 13 C 2.456544 1.450169 0.000000 14 C 3.703044 2.479770 1.409233 0.000000 15 C 4.880126 3.753130 2.428668 1.387522 0.000000 16 C 5.142631 4.253699 2.803603 2.404028 1.382732 17 C 4.357822 3.767194 2.431353 2.779562 2.396557 18 C 2.982602 2.500130 1.401026 2.398756 2.755293 19 H 2.735866 2.755380 2.166051 3.393675 3.833381 20 H 5.016835 4.632610 3.405306 3.860747 3.379187 21 H 6.207357 5.334435 3.884378 3.379142 2.133611 22 H 5.809595 4.610643 3.398539 2.132540 1.074935 23 N 4.204336 2.913611 2.521197 1.480147 2.458011 24 O 5.404148 4.113296 3.602159 2.329955 2.744725 25 O 3.669482 2.495687 2.755463 2.287728 3.525750 26 H 2.038570 1.078419 2.145441 2.632668 4.016718 27 H 1.003518 1.980740 2.655078 4.042356 5.028118 28 H 2.754754 2.784333 4.164674 4.746558 6.133356 29 H 4.589594 5.054689 6.491733 7.171694 8.557054 30 H 7.337130 8.333493 9.733109 10.764247 12.083787 31 H 6.380458 7.489362 8.814598 9.952333 11.211206 32 H 6.380198 7.490199 8.810280 9.951343 11.206298 16 17 18 19 20 16 C 0.000000 17 C 1.382333 0.000000 18 C 2.383469 1.376590 0.000000 19 H 3.340445 2.095957 1.079078 0.000000 20 H 2.143897 1.081199 2.133595 2.401699 0.000000 21 H 1.080801 2.141935 3.366498 4.229358 2.476630 22 H 2.135359 3.370925 3.830228 4.908236 4.268116 23 N 3.739720 4.258805 3.776285 4.677204 5.339970 24 O 4.127126 4.949742 4.728584 5.705695 6.008945 25 O 4.688728 4.941553 4.149923 4.858986 6.003535 26 H 4.807411 4.576221 3.427590 3.812455 5.525760 27 H 5.015247 4.008780 2.669171 2.087731 4.482055 28 H 6.909473 6.547453 5.276093 5.358932 7.409382 29 H 9.278537 8.791906 7.457583 7.324606 9.562782 30 H 12.478097 11.633877 10.264458 9.720939 12.122556 31 H 11.472387 10.534069 9.189959 8.556085 10.938233 32 H 11.461275 10.519226 9.177694 8.539510 10.918649 21 22 23 24 25 21 H 0.000000 22 H 2.454745 0.000000 23 N 4.591328 2.636426 0.000000 24 O 4.767945 2.421707 1.199897 0.000000 25 O 5.629056 3.830953 1.206275 2.116466 0.000000 26 H 5.867418 4.686097 2.466286 3.618063 1.668985 27 H 6.030208 6.039998 4.823823 6.011121 4.472994 28 H 7.977302 6.748840 4.306275 5.298014 3.183929 29 H 10.354537 9.176264 6.692675 7.609215 5.526637 30 H 13.544136 12.883739 10.637626 11.678928 9.562578 31 H 12.516129 12.078519 10.013726 11.118893 9.030504 32 H 12.503194 12.075803 10.020585 11.126989 9.042421 26 27 28 29 30 26 H 0.000000 27 H 2.925960 0.000000 28 H 2.123265 3.729484 0.000000 29 H 4.541098 5.378035 2.429907 0.000000 30 H 8.236050 7.652256 6.387688 4.324160 0.000000 31 H 7.567642 6.542404 5.988209 4.413769 1.783441 32 H 7.574786 6.541583 5.987662 4.413568 1.783451 31 32 31 H 0.000000 32 H 1.797908 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.556766 -0.259047 0.003141 2 8 0 -5.488725 0.694147 0.021692 3 6 0 -4.234087 0.252758 0.009172 4 6 0 -3.273896 1.264908 0.029483 5 6 0 -1.940359 0.951904 0.020034 6 6 0 -1.562389 -0.386968 -0.010306 7 6 0 -2.509843 -1.399250 -0.030611 8 6 0 -3.851305 -1.086878 -0.020807 9 1 0 -4.578940 -1.879595 -0.036500 10 1 0 -2.204979 -2.438624 -0.054191 11 7 0 -0.207795 -0.802582 -0.022192 12 6 0 0.868770 -0.079663 -0.013125 13 6 0 2.236743 -0.560829 -0.002134 14 6 0 3.310718 0.351591 -0.000164 15 6 0 4.621746 -0.102584 0.012012 16 6 0 4.892647 -1.458483 0.021851 17 6 0 3.856721 -2.373741 0.020088 18 6 0 2.555338 -1.925107 0.008627 19 1 0 1.783109 -2.678811 0.009941 20 1 0 4.062536 -3.435138 0.028414 21 1 0 5.919291 -1.796190 0.031245 22 1 0 5.427652 0.608752 0.013492 23 7 0 3.083014 1.814076 -0.011185 24 8 0 4.012018 2.573482 -0.008442 25 8 0 1.932922 2.177759 -0.022279 26 1 0 0.757426 0.992990 -0.015875 27 1 0 -0.110467 -1.801166 -0.042317 28 1 0 -1.222619 1.757742 0.037327 29 1 0 -3.591916 2.296839 0.053193 30 1 0 -7.453513 0.351271 0.018584 31 1 0 -6.526055 -0.856872 -0.909250 32 1 0 -6.522007 -0.896418 0.888218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9972767 0.1490671 0.1297971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1307.5936469274 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.17D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 6.19D-07 NBFU= 588 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999656 0.000847 -0.000192 -0.026230 Ang= 3.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.391986649 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0033 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 -0.004619573 0.000016630 0.000224939 2 8 -0.000998373 0.000017260 -0.005833311 3 6 -0.007357356 0.000061235 -0.002659201 4 6 0.002579276 -0.000024240 0.010170909 5 6 -0.004717666 -0.000024533 0.003766317 6 6 0.013002724 0.000334306 0.006842247 7 6 0.000258295 0.000038903 -0.003586756 8 6 0.001761196 0.000006980 -0.003665084 9 1 -0.000330447 0.000003701 -0.002549694 10 1 0.000940054 -0.000003191 -0.000305064 11 7 -0.002356718 0.000058006 0.000949646 12 6 -0.001188047 -0.000019191 -0.006144528 13 6 -0.006869722 0.000631366 -0.007520559 14 6 0.010446876 -0.000205019 0.005467295 15 6 -0.007859758 0.000246400 0.002974749 16 6 0.004909644 -0.000119983 0.004422320 17 6 0.003322909 -0.000121894 -0.002152681 18 6 -0.001066679 -0.000057191 -0.005425836 19 1 -0.003007922 0.000024051 -0.003752820 20 1 0.000563368 -0.000015276 -0.000543377 21 1 0.000889061 -0.000014991 0.000877915 22 1 -0.001997419 0.000104426 0.004765045 23 7 0.017542150 -0.000562439 0.000302146 24 8 0.014494581 -0.000293426 0.021008089 25 8 -0.040781522 0.001497500 0.003158191 26 1 0.002309258 -0.000923392 -0.010556621 27 1 0.009944775 -0.000643840 -0.006981025 28 1 0.001734538 -0.000029515 0.002095321 29 1 -0.001676903 0.000003387 -0.001072384 30 1 -0.000120001 0.000010281 -0.003369748 31 1 0.000126866 0.000016787 -0.000453305 32 1 0.000122533 -0.000013097 -0.000453135 ------------------------------------------------------------------- Cartesian Forces: Max 0.040781522 RMS 0.006408460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068085412 RMS 0.012215288 Search for a local minimum. Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.41D-02 DEPred=-4.48D-02 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 8.4853D-01 1.3243D+00 Trust test= 5.38D-01 RLast= 4.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00369 Eigenvalues --- 0.00369 0.01260 0.01299 0.01308 0.01519 Eigenvalues --- 0.01712 0.01744 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03120 0.09733 0.10525 0.15035 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16198 0.17342 0.21999 0.22010 Eigenvalues --- 0.22037 0.22473 0.22949 0.23226 0.24113 Eigenvalues --- 0.24473 0.24837 0.25000 0.25000 0.25000 Eigenvalues --- 0.25435 0.27329 0.28890 0.30654 0.32372 Eigenvalues --- 0.32940 0.33947 0.34739 0.34795 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34943 0.37284 Eigenvalues --- 0.37875 0.38305 0.38338 0.38677 0.41097 Eigenvalues --- 0.41704 0.41777 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.48498 0.69297 0.75471 0.85291 RFO step: Lambda=-1.01786420D-02 EMin= 2.29998902D-03 Quartic linear search produced a step of -0.29156. Iteration 1 RMS(Cart)= 0.11636678 RMS(Int)= 0.00376826 Iteration 2 RMS(Cart)= 0.01326822 RMS(Int)= 0.00006233 Iteration 3 RMS(Cart)= 0.00011009 RMS(Int)= 0.00003137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70543 0.00409 0.00220 0.00007 0.00227 2.70770 R2 2.05005 0.00091 -0.00023 0.00192 0.00169 2.05174 R3 2.06214 0.00023 -0.00006 0.00059 0.00053 2.06267 R4 2.06215 0.00023 -0.00006 0.00058 0.00052 2.06267 R5 2.51348 0.00953 0.01068 -0.01300 -0.00233 2.51115 R6 2.63671 0.01315 -0.00791 0.03511 0.02721 2.66392 R7 2.63347 0.00685 -0.00514 0.01989 0.01476 2.64823 R8 2.58857 0.00655 -0.00148 0.01075 0.00927 2.59784 R9 2.04106 0.00106 0.00012 0.00123 0.00135 2.04241 R10 2.62961 0.00760 -0.00055 0.01092 0.01036 2.63997 R11 2.03953 0.00190 -0.00124 0.00573 0.00449 2.04401 R12 2.62039 0.00864 -0.00283 0.01698 0.01414 2.63453 R13 2.67768 -0.00017 0.01417 -0.03818 -0.02401 2.65368 R14 2.60288 0.00759 -0.00293 0.01550 0.01258 2.61546 R15 2.04736 0.00098 -0.00031 0.00218 0.00187 2.04923 R16 2.03363 0.00251 0.00076 0.00220 0.00295 2.03658 R17 2.45059 0.00561 -0.00074 0.00653 0.00579 2.45638 R18 1.89637 0.01215 0.00160 0.01411 0.01571 1.91208 R19 2.74042 0.00292 0.00884 -0.01894 -0.01010 2.73032 R20 2.03792 -0.00813 -0.00455 -0.00463 -0.00918 2.02874 R21 2.66306 0.04119 0.01453 0.03137 0.04593 2.70900 R22 2.64756 0.00557 -0.00393 0.01612 0.01220 2.65975 R23 2.62204 0.00113 -0.00440 0.00997 0.00559 2.62762 R24 2.79707 0.02077 -0.00458 0.05194 0.04735 2.84443 R25 2.61298 0.00236 -0.00573 0.01322 0.00749 2.62047 R26 2.03133 0.00474 0.00301 0.00096 0.00398 2.03531 R27 2.61223 0.00167 -0.00420 0.00857 0.00434 2.61657 R28 2.04242 0.00121 -0.00039 0.00266 0.00227 2.04469 R29 2.60138 0.00368 -0.00159 0.00649 0.00488 2.60626 R30 2.04317 0.00076 -0.00021 0.00149 0.00128 2.04445 R31 2.03916 0.00364 0.00033 0.00526 0.00559 2.04475 R32 2.26748 0.02172 -0.00831 0.02870 0.02040 2.28788 R33 2.27953 0.03366 0.03530 -0.02986 0.00544 2.28497 A1 1.81514 0.00512 -0.00055 0.01873 0.01814 1.83327 A2 1.93327 -0.00035 -0.00195 0.00584 0.00387 1.93714 A3 1.93329 -0.00035 -0.00195 0.00585 0.00388 1.93717 A4 1.92130 -0.00160 0.00253 -0.01454 -0.01206 1.90925 A5 1.92131 -0.00160 0.00253 -0.01455 -0.01207 1.90924 A6 1.93614 -0.00092 -0.00055 -0.00070 -0.00127 1.93487 A7 2.07446 0.00604 -0.01783 0.06145 0.04362 2.11808 A8 1.99136 0.00708 0.00498 0.00193 0.00690 1.99826 A9 2.18745 -0.00216 -0.01079 0.02501 0.01421 2.20166 A10 2.10438 -0.00492 0.00581 -0.02694 -0.02111 2.08327 A11 2.09912 0.00272 -0.00431 0.01963 0.01533 2.11445 A12 2.08376 -0.00308 0.00434 -0.02378 -0.01944 2.06432 A13 2.10030 0.00036 -0.00003 0.00415 0.00411 2.10442 A14 2.07651 0.00122 0.00065 0.00015 0.00078 2.07729 A15 2.06768 0.00137 -0.00125 0.00968 0.00844 2.07613 A16 2.13899 -0.00260 0.00060 -0.00983 -0.00923 2.12976 A17 2.11428 -0.00369 0.00099 -0.01262 -0.01165 2.10263 A18 2.14368 -0.00152 0.00049 -0.00323 -0.00273 2.14095 A19 2.02522 0.00521 -0.00148 0.01585 0.01438 2.03960 A20 2.09415 0.00305 -0.00247 0.01415 0.01167 2.10582 A21 2.10412 -0.00167 0.00094 -0.00637 -0.00544 2.09868 A22 2.08492 -0.00139 0.00154 -0.00778 -0.00624 2.07868 A23 2.07793 0.00161 -0.00066 0.00562 0.00498 2.08291 A24 2.12082 -0.00138 -0.00146 0.00150 0.00003 2.12085 A25 2.08444 -0.00023 0.00212 -0.00712 -0.00501 2.07943 A26 2.25242 -0.00233 -0.00566 0.01284 0.00718 2.25960 A27 1.96574 0.00148 0.00559 -0.01563 -0.01004 1.95570 A28 2.06502 0.00085 0.00007 0.00278 0.00285 2.06787 A29 2.21205 -0.01775 -0.01891 0.00680 -0.01211 2.19995 A30 2.05867 0.00161 0.01263 -0.04073 -0.02810 2.03057 A31 2.01246 0.01614 0.00628 0.03393 0.04021 2.05267 A32 2.09912 0.05597 0.03770 0.03660 0.07427 2.17339 A33 2.13846 -0.04708 -0.03394 -0.02589 -0.05985 2.07862 A34 2.04560 -0.00890 -0.00376 -0.01072 -0.01444 2.03116 A35 2.10385 -0.00899 -0.00300 -0.01248 -0.01544 2.08841 A36 2.12056 0.06809 0.05740 0.01483 0.07220 2.19276 A37 2.05878 -0.05910 -0.05440 -0.00235 -0.05677 2.00201 A38 2.10152 0.01042 0.00379 0.01738 0.02118 2.12270 A39 2.08495 -0.00731 -0.00305 -0.01260 -0.01565 2.06929 A40 2.09672 -0.00312 -0.00074 -0.00478 -0.00552 2.09120 A41 2.09721 -0.00104 -0.00047 -0.00503 -0.00554 2.09167 A42 2.08582 0.00019 0.00040 0.00059 0.00100 2.08683 A43 2.10016 0.00085 0.00007 0.00445 0.00454 2.10469 A44 2.08597 0.00035 0.00171 -0.00734 -0.00568 2.08030 A45 2.10287 0.00000 -0.00159 0.00690 0.00533 2.10820 A46 2.09434 -0.00035 -0.00012 0.00043 0.00034 2.09468 A47 2.13223 0.00815 0.00173 0.01819 0.01991 2.15213 A48 2.11463 -0.00728 -0.00505 -0.00603 -0.01108 2.10355 A49 2.03633 -0.00087 0.00333 -0.01217 -0.00884 2.02749 A50 2.10159 -0.03796 -0.02624 -0.02314 -0.04938 2.05221 A51 2.03156 0.04552 0.05326 -0.03033 0.02293 2.05449 A52 2.15003 -0.00757 -0.02702 0.05346 0.02644 2.17648 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D2 -1.07808 0.00084 0.00171 -0.00366 -0.00192 -1.08000 D3 1.07804 -0.00084 -0.00171 0.00370 0.00197 1.08001 D4 -3.14142 0.00000 -0.00002 0.00022 0.00021 -3.14121 D5 -0.00029 -0.00000 0.00004 -0.00085 -0.00081 -0.00110 D6 3.14125 -0.00000 0.00004 -0.00074 -0.00069 3.14056 D7 0.00017 0.00000 -0.00001 0.00018 0.00017 0.00034 D8 0.00010 0.00000 -0.00001 0.00026 0.00025 0.00034 D9 -3.14098 0.00001 -0.00007 0.00117 0.00110 -3.13988 D10 -3.14150 0.00000 -0.00002 0.00039 0.00037 -3.14113 D11 0.00020 0.00000 -0.00002 0.00045 0.00042 0.00063 D12 -0.00039 -0.00000 0.00004 -0.00074 -0.00069 -0.00108 D13 3.14131 -0.00000 0.00004 -0.00068 -0.00063 3.14068 D14 0.00022 0.00000 -0.00002 0.00032 0.00030 0.00052 D15 -3.14051 0.00000 -0.00009 0.00139 0.00131 -3.13920 D16 3.14130 -0.00000 0.00004 -0.00062 -0.00059 3.14071 D17 0.00057 -0.00000 -0.00003 0.00046 0.00043 0.00100 D18 -0.00025 -0.00001 0.00002 -0.00041 -0.00040 -0.00065 D19 3.14149 -0.00002 0.00004 -0.00095 -0.00091 3.14058 D20 3.14044 -0.00001 0.00009 -0.00153 -0.00143 3.13901 D21 -0.00101 -0.00002 0.00011 -0.00206 -0.00195 -0.00295 D22 -0.00004 0.00001 0.00001 -0.00007 -0.00005 -0.00009 D23 3.14159 0.00000 0.00001 -0.00011 -0.00010 3.14149 D24 3.14141 0.00001 -0.00000 0.00043 0.00043 -3.14134 D25 -0.00014 0.00001 -0.00001 0.00039 0.00038 0.00024 D26 -0.00473 -0.00004 0.00055 -0.01688 -0.01632 -0.02105 D27 3.13929 -0.00005 0.00026 -0.01287 -0.01261 3.12668 D28 3.13701 -0.00005 0.00056 -0.01739 -0.01682 3.12019 D29 -0.00216 -0.00006 0.00028 -0.01337 -0.01310 -0.01527 D30 0.00036 0.00000 -0.00004 0.00064 0.00060 0.00096 D31 -3.14134 0.00000 -0.00004 0.00058 0.00055 -3.14079 D32 -3.14127 0.00001 -0.00004 0.00069 0.00065 -3.14062 D33 0.00022 0.00001 -0.00003 0.00063 0.00060 0.00081 D34 3.12088 0.00039 -0.00190 0.02631 0.02440 -3.13790 D35 -0.02307 0.00048 -0.00174 0.02577 0.02404 0.00096 D36 -0.02325 0.00040 -0.00160 0.02208 0.02047 -0.00278 D37 3.11598 0.00050 -0.00144 0.02154 0.02011 3.13608 D38 3.13572 -0.00014 0.00079 -0.03257 -0.03177 3.10395 D39 -0.00734 -0.00018 0.00098 -0.03685 -0.03588 -0.04322 D40 -0.00357 -0.00021 0.00062 -0.03195 -0.03131 -0.03488 D41 3.13655 -0.00025 0.00081 -0.03623 -0.03543 3.10113 D42 3.14019 -0.00013 0.00007 -0.00375 -0.00381 3.13637 D43 -0.00163 -0.00018 0.00006 -0.00509 -0.00518 -0.00681 D44 -0.00001 -0.00006 -0.00009 0.00033 0.00024 0.00023 D45 3.14136 -0.00011 -0.00010 -0.00102 -0.00113 3.14023 D46 -3.14068 0.00003 -0.00005 0.00250 0.00225 -3.13843 D47 -0.00087 -0.00000 0.00020 -0.00205 -0.00199 -0.00286 D48 -0.00052 0.00004 0.00015 -0.00162 -0.00145 -0.00197 D49 3.13929 0.00001 0.00041 -0.00617 -0.00570 3.13359 D50 0.00045 0.00004 -0.00001 0.00093 0.00089 0.00135 D51 -3.14141 0.00001 -0.00001 0.00010 0.00011 -3.14130 D52 -3.14092 0.00007 -0.00001 0.00222 0.00210 -3.13882 D53 0.00040 0.00004 -0.00001 0.00139 0.00131 0.00171 D54 3.14077 0.00002 0.00016 -0.00451 -0.00435 3.13642 D55 -0.00037 -0.00016 -0.00018 -0.00297 -0.00315 -0.00352 D56 -0.00104 -0.00003 0.00016 -0.00582 -0.00566 -0.00670 D57 3.14100 -0.00020 -0.00018 -0.00428 -0.00446 3.13655 D58 -0.00039 0.00000 0.00006 -0.00094 -0.00087 -0.00126 D59 3.14155 -0.00002 -0.00002 -0.00017 -0.00017 3.14138 D60 3.14148 0.00003 0.00006 -0.00011 -0.00008 3.14140 D61 0.00024 0.00001 -0.00002 0.00066 0.00063 0.00086 D62 -0.00013 -0.00002 -0.00001 -0.00032 -0.00031 -0.00044 D63 -3.14088 -0.00001 -0.00013 0.00175 0.00162 -3.13925 D64 3.14111 -0.00000 0.00007 -0.00110 -0.00102 3.14009 D65 0.00036 0.00001 -0.00005 0.00097 0.00091 0.00127 D66 0.00059 -0.00000 -0.00010 0.00164 0.00152 0.00211 D67 -3.13930 0.00003 -0.00034 0.00599 0.00560 -3.13370 D68 3.14134 -0.00001 0.00002 -0.00042 -0.00040 3.14095 D69 0.00146 0.00002 -0.00022 0.00393 0.00368 0.00514 Item Value Threshold Converged? Maximum Force 0.068085 0.000450 NO RMS Force 0.012215 0.000300 NO Maximum Displacement 0.800943 0.001800 NO RMS Displacement 0.127777 0.001200 NO Predicted change in Energy=-1.464667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203885 0.039500 0.030254 2 8 0 0.247262 0.009410 1.462136 3 6 0 1.402427 -0.001934 2.118864 4 6 0 1.276365 -0.032287 3.522572 5 6 0 2.384578 -0.048305 4.335869 6 6 0 3.653769 -0.033435 3.752281 7 6 0 3.793966 -0.003584 2.365538 8 6 0 2.680336 0.011709 1.543851 9 1 0 2.816970 0.034017 0.475068 10 1 0 4.780936 0.007978 1.916433 11 7 0 4.836368 -0.046897 4.509405 12 6 0 4.991106 -0.052554 5.800011 13 6 0 6.252175 -0.062265 6.505087 14 6 0 6.385634 -0.023862 7.931883 15 6 0 7.652250 -0.043857 8.505222 16 6 0 8.800544 -0.098793 7.729771 17 6 0 8.698664 -0.136620 6.349415 18 6 0 7.448885 -0.119403 5.766423 19 1 0 7.426097 -0.158270 4.685324 20 1 0 9.584342 -0.181803 5.729748 21 1 0 9.769563 -0.112685 8.210956 22 1 0 7.731999 -0.014626 9.578908 23 7 0 5.249840 0.040480 8.917517 24 8 0 5.530045 0.061384 10.095152 25 8 0 4.123982 0.065803 8.477231 26 1 0 4.092615 -0.047054 6.387566 27 1 0 5.661986 -0.046900 3.924462 28 1 0 2.246654 -0.073819 5.408380 29 1 0 0.282570 -0.044043 3.947258 30 1 0 -0.852711 0.042488 -0.219588 31 1 0 0.670204 0.947645 -0.356043 32 1 0 0.674080 -0.849534 -0.393953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432855 0.000000 3 C 2.408426 1.328844 0.000000 4 C 3.653991 2.303516 1.409683 0.000000 5 C 4.827159 3.581870 2.425259 1.374717 0.000000 6 C 5.075481 4.104983 2.781651 2.388476 1.397012 7 C 4.283000 3.659974 2.404227 2.770896 2.422928 8 C 2.902509 2.434447 1.401385 2.426604 2.808281 9 H 2.650680 2.752873 2.168938 3.415427 3.885812 10 H 4.950562 4.556378 3.384583 3.855298 3.405785 11 N 6.444390 5.508985 4.184335 3.694277 2.457925 12 C 7.497737 6.428456 5.141208 4.357344 2.989601 13 C 8.860905 7.841904 6.539315 5.801292 4.434412 14 C 10.032637 8.918427 7.656633 6.748832 5.379625 15 C 11.283181 10.219674 8.935749 8.091900 6.718027 16 C 11.541414 10.604414 9.285677 8.620802 7.258494 17 C 10.588866 9.763862 8.435092 7.943076 6.627959 18 C 9.242235 8.390879 7.062445 6.568292 5.262960 19 H 8.594717 7.871006 6.549486 6.259958 5.054813 20 H 10.978442 10.267917 8.945086 8.597469 7.334666 21 H 12.587663 11.672005 10.350595 9.701641 8.340171 22 H 12.159450 11.041008 9.783450 8.851821 7.489025 23 N 10.219840 8.978277 7.811919 6.700690 5.404545 24 O 11.387302 10.121238 8.981225 7.829520 6.563180 25 O 9.312319 8.015216 6.916667 5.715523 4.493264 26 H 7.452860 6.248982 5.045885 4.017421 2.669616 27 H 6.705459 5.948567 4.626667 4.404021 3.303129 28 H 5.754128 4.424628 3.396881 2.121193 1.081644 29 H 3.918685 2.485948 2.144499 1.080798 2.137633 30 H 1.085737 2.009784 3.248997 4.306078 5.589318 31 H 1.091515 2.089244 2.750094 4.046152 5.093627 32 H 1.091520 2.089264 2.750121 4.045962 5.093034 6 7 8 9 10 6 C 0.000000 7 C 1.394131 0.000000 8 C 2.413871 1.384043 0.000000 9 H 3.383032 2.128335 1.077713 0.000000 10 H 2.154659 1.084407 2.133389 2.436262 0.000000 11 N 1.404265 2.384249 3.666936 4.512249 2.594145 12 C 2.445820 3.637465 4.843417 5.752337 3.889732 13 C 3.785563 4.814780 6.113703 6.940536 4.819255 14 C 4.993221 6.140143 7.384948 8.266971 6.225891 15 C 6.211152 7.251462 8.554747 9.373866 7.187438 16 C 6.504921 7.338248 8.702572 9.404867 7.068490 17 C 5.675096 6.320209 7.702968 8.314529 5.917840 18 C 4.297332 4.993783 6.370743 7.033961 4.685787 19 H 3.888009 4.312507 5.693856 6.245581 3.832920 20 H 6.253326 6.699114 8.076167 8.570622 6.135967 21 H 7.568950 8.359939 9.732569 10.402117 8.032558 22 H 7.112095 8.218329 9.491161 10.346003 8.211139 23 N 5.406716 6.711926 7.808594 8.786003 7.016845 24 O 6.615242 7.922445 9.013771 9.995376 8.213127 25 O 4.749327 6.120990 7.082288 8.108262 6.593861 26 H 2.671610 4.033335 5.045746 6.049089 4.524140 27 H 2.015629 2.433437 3.815885 4.472022 2.193499 28 H 2.173539 3.414381 3.889728 4.967340 4.315434 29 H 3.376849 3.851413 3.395403 4.299464 4.935813 30 H 6.007484 5.317575 3.948808 3.734860 6.025094 31 H 5.171315 4.250850 2.919967 2.476705 4.790119 32 H 5.170669 4.250189 2.919227 2.475447 4.789517 11 12 13 14 15 11 N 0.000000 12 C 1.299861 0.000000 13 C 2.446935 1.444826 0.000000 14 C 3.756876 2.547629 1.433539 0.000000 15 C 4.888328 3.794724 2.441534 1.390479 0.000000 16 C 5.107655 4.270589 2.827609 2.424511 1.386695 17 C 4.279137 3.748986 2.452564 2.804822 2.398144 18 C 2.900102 2.458917 1.407481 2.414301 2.747378 19 H 2.598085 2.680091 2.167683 3.411858 3.828297 20 H 4.904150 4.595591 3.423270 3.886653 3.384563 21 H 6.167838 5.352563 3.909546 3.396578 2.138772 22 H 5.838286 4.668404 3.411821 2.127316 1.077040 23 N 4.428324 3.129608 2.614393 1.505205 2.438990 24 O 5.629697 4.330321 3.664059 2.327882 2.653810 25 O 4.032846 2.816633 2.904300 2.328200 3.530083 26 H 2.020064 1.073563 2.162809 2.764669 4.141918 27 H 1.011831 1.991933 2.647298 4.072300 4.994450 28 H 2.741442 2.772336 4.152963 4.847858 6.229911 29 H 4.588366 5.059948 6.494537 7.288693 8.665288 30 H 7.398445 8.390161 9.783232 10.901584 12.184585 31 H 6.482177 7.587331 8.902439 10.114331 11.324931 32 H 6.481650 7.591909 8.906834 10.130308 11.337517 16 17 18 19 20 16 C 0.000000 17 C 1.384628 0.000000 18 C 2.383725 1.379175 0.000000 19 H 3.340853 2.095016 1.082037 0.000000 20 H 2.149726 1.081875 2.136683 2.397789 0.000000 21 H 1.082003 2.147728 3.370658 4.233673 2.489071 22 H 2.137330 3.373270 3.824418 4.905239 4.274944 23 N 3.746684 4.303592 3.845875 4.763093 5.385089 24 O 4.039413 4.910184 4.738410 5.736680 5.962652 25 O 4.738779 5.049386 4.293922 5.033164 6.117639 26 H 4.895793 4.607078 3.414030 3.744610 5.532626 27 H 4.932912 3.887141 2.567311 1.924424 4.319969 28 H 6.952910 6.520577 5.214737 5.230352 7.345516 29 H 9.320209 8.752689 7.393991 7.182463 9.472022 30 H 12.505903 11.593646 10.235967 9.624819 12.015697 31 H 11.514246 10.516414 9.196396 8.501796 10.852390 32 H 11.515117 10.505960 9.185930 8.477420 10.832283 21 22 23 24 25 21 H 0.000000 22 H 2.456130 0.000000 23 N 4.577181 2.569356 0.000000 24 O 4.642630 2.262939 1.210692 0.000000 25 O 5.654675 3.773321 1.209153 2.143525 0.000000 26 H 5.962953 4.840541 2.783431 3.977959 2.092946 27 H 5.937218 6.021525 5.010799 6.173051 4.806857 28 H 8.028082 6.890996 4.620199 5.724051 3.600236 29 H 10.401292 9.338648 7.027403 8.083546 5.940469 30 H 13.562111 13.027319 10.987621 12.129872 10.020113 31 H 12.542572 12.226944 10.382434 11.559887 9.525385 32 H 12.542537 12.246193 10.413126 11.594460 9.562300 26 27 28 29 30 26 H 0.000000 27 H 2.920583 0.000000 28 H 2.089759 3.723873 0.000000 29 H 4.524550 5.379465 2.448140 0.000000 30 H 8.253408 7.721555 6.426011 4.319601 0.000000 31 H 7.627488 6.650543 6.062768 4.433069 1.776851 32 H 7.636711 6.646212 6.061501 4.432630 1.776850 31 32 31 H 0.000000 32 H 1.797583 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.671603 -0.186335 -0.035546 2 8 0 -5.561231 0.717832 0.015753 3 6 0 -4.308245 0.275350 0.008034 4 6 0 -3.330161 1.289000 0.063455 5 6 0 -1.989619 0.984379 0.064038 6 6 0 -1.599137 -0.355775 0.007889 7 6 0 -2.555142 -1.369004 -0.047124 8 6 0 -3.905566 -1.065808 -0.046977 9 1 0 -4.623645 -1.868321 -0.089403 10 1 0 -2.247926 -2.408069 -0.090713 11 7 0 -0.252317 -0.753282 0.003156 12 6 0 0.824154 -0.025014 0.025007 13 6 0 2.183040 -0.515752 0.013723 14 6 0 3.348251 0.319075 -0.005804 15 6 0 4.611291 -0.262434 -0.009003 16 6 0 4.777955 -1.639009 0.004698 17 6 0 3.668514 -2.467248 0.023572 18 6 0 2.409225 -1.904856 0.028970 19 1 0 1.577698 -2.596852 0.051543 20 1 0 3.780785 -3.543203 0.036612 21 1 0 5.776382 -2.055978 0.001509 22 1 0 5.474580 0.381411 -0.023504 23 7 0 3.348527 1.824145 -0.025947 24 8 0 4.421712 2.384462 -0.035588 25 8 0 2.278196 2.386666 -0.029569 26 1 0 0.679420 1.038419 0.051456 27 1 0 -0.153377 -1.759816 -0.026898 28 1 0 -1.269554 1.790213 0.109760 29 1 0 -3.660296 2.317221 0.107030 30 1 0 -7.552566 0.447960 -0.015631 31 1 0 -6.662358 -0.764783 -0.961138 32 1 0 -6.679765 -0.845329 0.834556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9746963 0.1440143 0.1255949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1293.6891077179 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.28D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 6.32D-07 NBFU= 588 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999929 -0.000286 0.000145 0.011950 Ang= -1.37 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) = -876.400067539 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0038 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 0.000261667 0.000022355 -0.001296764 2 8 -0.003702828 0.000065285 -0.002110134 3 6 0.001768382 -0.000124828 0.003249682 4 6 0.002004183 -0.000053079 0.003381557 5 6 -0.005721426 -0.000030654 -0.001613766 6 6 0.000342008 -0.000172861 -0.000079754 7 6 -0.002399105 -0.000115541 -0.001960425 8 6 0.000075435 0.000070102 0.000169079 9 1 -0.000728522 0.000067937 -0.002139634 10 1 0.000482644 0.000000345 -0.000176992 11 7 0.004241207 0.000186083 -0.001511561 12 6 -0.003631396 0.000154684 0.010015251 13 6 0.001588716 -0.000029519 0.003513907 14 6 0.008933855 -0.000433391 -0.002831889 15 6 -0.005956397 0.000271487 0.000749415 16 6 0.002042953 -0.000029120 0.001730130 17 6 0.000654437 -0.000009699 -0.000415832 18 6 0.000217809 -0.000025038 -0.002762096 19 1 -0.001919238 -0.000090384 -0.001097350 20 1 0.000122696 -0.000011648 -0.000191905 21 1 0.000146811 0.000007616 0.000382614 22 1 -0.001310451 0.000144039 0.002571294 23 7 0.018420865 -0.001011673 -0.004603901 24 8 0.004088689 0.000091626 0.005386985 25 8 -0.022772459 0.000533701 -0.011847686 26 1 -0.002680976 0.000235470 0.002984167 27 1 0.004369361 0.000261535 -0.000140150 28 1 0.000162713 0.000024637 0.000114050 29 1 -0.000878052 0.000007604 -0.000004231 30 1 -0.000211361 0.000005102 -0.000279246 31 1 0.000996063 -0.000131406 0.000404620 32 1 0.000991718 0.000119232 0.000410565 ------------------------------------------------------------------- Cartesian Forces: Max 0.022772459 RMS 0.003961366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025529144 RMS 0.003777435 Search for a local minimum. Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.08D-03 DEPred=-1.46D-02 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.4270D+00 6.4218D-01 Trust test= 5.52D-01 RLast= 2.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00369 Eigenvalues --- 0.00369 0.01257 0.01292 0.01295 0.01513 Eigenvalues --- 0.01662 0.01752 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03105 0.09685 0.10417 0.15046 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16095 0.16127 0.20100 0.21977 0.22005 Eigenvalues --- 0.22140 0.22267 0.22663 0.23006 0.24204 Eigenvalues --- 0.24566 0.24913 0.25000 0.25000 0.25306 Eigenvalues --- 0.26935 0.27811 0.30023 0.30964 0.32363 Eigenvalues --- 0.33950 0.34692 0.34730 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34935 0.36823 0.37626 Eigenvalues --- 0.38170 0.38298 0.38592 0.39778 0.40890 Eigenvalues --- 0.41706 0.41763 0.41790 0.41790 0.41790 Eigenvalues --- 0.42108 0.47340 0.69336 0.81040 1.10977 RFO step: Lambda=-5.40459428D-03 EMin= 2.29982535D-03 Quartic linear search produced a step of -0.23299. Iteration 1 RMS(Cart)= 0.17975364 RMS(Int)= 0.00784071 Iteration 2 RMS(Cart)= 0.02077187 RMS(Int)= 0.00006611 Iteration 3 RMS(Cart)= 0.00017302 RMS(Int)= 0.00002865 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70770 0.00070 -0.00053 0.00563 0.00510 2.71281 R2 2.05174 0.00027 -0.00039 0.00093 0.00053 2.05228 R3 2.06267 0.00017 -0.00012 0.00028 0.00016 2.06282 R4 2.06267 0.00017 -0.00012 0.00027 0.00015 2.06283 R5 2.51115 0.00287 0.00054 0.01492 0.01547 2.52662 R6 2.66392 0.00146 -0.00634 0.00711 0.00077 2.66469 R7 2.64823 -0.00033 -0.00344 0.00306 -0.00038 2.64785 R8 2.59784 -0.00107 -0.00216 0.00354 0.00138 2.59922 R9 2.04241 0.00081 -0.00031 0.00211 0.00180 2.04421 R10 2.63997 0.00519 -0.00241 0.01077 0.00837 2.64834 R11 2.04401 0.00009 -0.00105 0.00134 0.00029 2.04430 R12 2.63453 0.00202 -0.00329 0.00723 0.00394 2.63847 R13 2.65368 0.00656 0.00559 0.01711 0.02271 2.67638 R14 2.61546 -0.00045 -0.00293 0.00409 0.00115 2.61662 R15 2.04923 0.00051 -0.00044 0.00144 0.00100 2.05024 R16 2.03658 0.00203 -0.00069 0.00470 0.00402 2.04060 R17 2.45638 0.00332 -0.00135 0.00340 0.00205 2.45843 R18 1.91208 0.00365 -0.00366 0.01232 0.00866 1.92074 R19 2.73032 -0.00088 0.00235 0.00412 0.00647 2.73680 R20 2.02874 0.00388 0.00214 0.00398 0.00612 2.03486 R21 2.70900 -0.01405 -0.01070 -0.00760 -0.01829 2.69071 R22 2.65975 -0.00027 -0.00284 0.00223 -0.00061 2.65915 R23 2.62762 -0.00612 -0.00130 -0.00724 -0.00853 2.61909 R24 2.84443 -0.00706 -0.01103 -0.00855 -0.01959 2.82484 R25 2.62047 0.00270 -0.00174 0.00661 0.00486 2.62533 R26 2.03531 0.00247 -0.00093 0.00662 0.00569 2.04100 R27 2.61657 0.00593 -0.00101 0.01165 0.01062 2.62719 R28 2.04469 0.00030 -0.00053 0.00132 0.00079 2.04548 R29 2.60626 0.00423 -0.00114 0.01004 0.00889 2.61515 R30 2.04445 0.00021 -0.00030 0.00101 0.00071 2.04516 R31 2.04475 0.00114 -0.00130 0.00357 0.00227 2.04702 R32 2.28788 0.00619 -0.00475 0.01234 0.00759 2.29547 R33 2.28497 0.02553 -0.00127 0.06226 0.06100 2.34596 A1 1.83327 0.00112 -0.00423 0.00670 0.00248 1.83576 A2 1.93714 -0.00100 -0.00090 -0.00565 -0.00658 1.93057 A3 1.93717 -0.00100 -0.00090 -0.00565 -0.00658 1.93059 A4 1.90925 0.00068 0.00281 0.00515 0.00797 1.91722 A5 1.90924 0.00068 0.00281 0.00515 0.00796 1.91720 A6 1.93487 -0.00034 0.00029 -0.00474 -0.00450 1.93037 A7 2.11808 -0.00828 -0.01016 -0.01957 -0.02974 2.08835 A8 1.99826 0.00573 -0.00161 0.01773 0.01613 2.01438 A9 2.20166 -0.00676 -0.00331 -0.01912 -0.02243 2.17923 A10 2.08327 0.00103 0.00492 0.00139 0.00630 2.08957 A11 2.11445 -0.00112 -0.00357 -0.00338 -0.00695 2.10750 A12 2.06432 0.00020 0.00453 0.00181 0.00633 2.07066 A13 2.10442 0.00092 -0.00096 0.00157 0.00062 2.10503 A14 2.07729 0.00130 -0.00018 0.00456 0.00438 2.08167 A15 2.07613 -0.00047 -0.00197 -0.00129 -0.00326 2.07286 A16 2.12976 -0.00083 0.00215 -0.00326 -0.00111 2.12865 A17 2.10263 -0.00218 0.00271 -0.00518 -0.00246 2.10017 A18 2.14095 0.00108 0.00064 0.00002 0.00065 2.14160 A19 2.03960 0.00111 -0.00335 0.00517 0.00181 2.04141 A20 2.10582 0.00049 -0.00272 0.00133 -0.00139 2.10443 A21 2.09868 -0.00028 0.00127 -0.00115 0.00011 2.09879 A22 2.07868 -0.00020 0.00145 -0.00017 0.00128 2.07996 A23 2.08291 0.00049 -0.00116 0.00129 0.00012 2.08303 A24 2.12085 -0.00126 -0.00001 -0.00545 -0.00545 2.11540 A25 2.07943 0.00077 0.00117 0.00416 0.00533 2.08476 A26 2.25960 -0.00186 -0.00167 -0.01063 -0.01231 2.24729 A27 1.95570 0.00323 0.00234 0.01542 0.01775 1.97345 A28 2.06787 -0.00138 -0.00066 -0.00475 -0.00543 2.06244 A29 2.19995 -0.00302 0.00282 -0.01968 -0.01685 2.18309 A30 2.03057 0.00255 0.00655 0.01414 0.02069 2.05126 A31 2.05267 0.00047 -0.00937 0.00553 -0.00384 2.04883 A32 2.17339 -0.01336 -0.01730 -0.00719 -0.02453 2.14886 A33 2.07862 0.01129 0.01394 0.00635 0.02026 2.09888 A34 2.03116 0.00207 0.00336 0.00089 0.00426 2.03543 A35 2.08841 0.00845 0.00360 0.01541 0.01904 2.10745 A36 2.19276 -0.01636 -0.01682 -0.00634 -0.02318 2.16958 A37 2.00201 0.00791 0.01323 -0.00907 0.00414 2.00615 A38 2.12270 -0.00474 -0.00493 -0.00972 -0.01464 2.10805 A39 2.06929 0.00084 0.00365 -0.00181 0.00183 2.07112 A40 2.09120 0.00389 0.00129 0.01153 0.01282 2.10401 A41 2.09167 -0.00127 0.00129 -0.00158 -0.00031 2.09136 A42 2.08683 0.00035 -0.00023 0.00006 -0.00017 2.08666 A43 2.10469 0.00092 -0.00106 0.00152 0.00047 2.10517 A44 2.08030 0.00037 0.00132 0.00501 0.00630 2.08660 A45 2.10820 -0.00010 -0.00124 -0.00273 -0.00396 2.10424 A46 2.09468 -0.00027 -0.00008 -0.00227 -0.00234 2.09234 A47 2.15213 -0.00488 -0.00464 -0.01001 -0.01466 2.13748 A48 2.10355 0.00051 0.00258 -0.00491 -0.00233 2.10122 A49 2.02749 0.00438 0.00206 0.01495 0.01700 2.04449 A50 2.05221 -0.00208 0.01150 -0.02155 -0.01015 2.04206 A51 2.05449 -0.00209 -0.00534 0.01799 0.01254 2.06703 A52 2.17648 0.00417 -0.00616 0.00361 -0.00266 2.17382 D1 -3.14159 0.00000 -0.00000 -0.00005 -0.00006 3.14154 D2 -1.08000 0.00094 0.00045 0.00706 0.00746 -1.07254 D3 1.08001 -0.00094 -0.00046 -0.00715 -0.00757 1.07245 D4 -3.14121 -0.00000 -0.00005 0.00065 0.00061 -3.14060 D5 -0.00110 0.00002 0.00019 0.00342 0.00360 0.00251 D6 3.14056 0.00002 0.00016 0.00202 0.00221 -3.14041 D7 0.00034 0.00000 -0.00004 -0.00002 -0.00003 0.00031 D8 0.00034 0.00000 -0.00006 -0.00053 -0.00059 -0.00025 D9 -3.13988 -0.00001 -0.00026 -0.00257 -0.00284 3.14047 D10 -3.14113 -0.00001 -0.00009 -0.00109 -0.00114 3.14091 D11 0.00063 -0.00001 -0.00010 -0.00120 -0.00128 -0.00065 D12 -0.00108 0.00001 0.00016 0.00182 0.00198 0.00090 D13 3.14068 0.00001 0.00015 0.00170 0.00184 -3.14067 D14 0.00052 0.00000 -0.00007 -0.00039 -0.00046 0.00006 D15 -3.13920 -0.00003 -0.00030 -0.00318 -0.00349 3.14050 D16 3.14071 0.00002 0.00014 0.00169 0.00184 -3.14064 D17 0.00100 -0.00001 -0.00010 -0.00110 -0.00120 -0.00020 D18 -0.00065 -0.00003 0.00009 0.00003 0.00012 -0.00053 D19 3.14058 -0.00003 0.00021 0.00116 0.00137 -3.14124 D20 3.13901 0.00000 0.00033 0.00291 0.00325 -3.14093 D21 -0.00295 0.00000 0.00045 0.00404 0.00450 0.00154 D22 -0.00009 0.00005 0.00001 0.00129 0.00130 0.00120 D23 3.14149 0.00000 0.00002 0.00036 0.00039 -3.14131 D24 -3.14134 0.00005 -0.00010 0.00022 0.00012 -3.14122 D25 0.00024 0.00001 -0.00009 -0.00071 -0.00079 -0.00055 D26 -0.02105 0.00005 0.00380 0.09655 0.10038 0.07933 D27 3.12668 0.00003 0.00294 0.08826 0.09117 -3.06533 D28 3.12019 0.00004 0.00392 0.09765 0.10159 -3.06141 D29 -0.01527 0.00002 0.00305 0.08935 0.09238 0.07711 D30 0.00096 -0.00004 -0.00014 -0.00220 -0.00234 -0.00138 D31 -3.14079 -0.00004 -0.00013 -0.00209 -0.00221 3.14019 D32 -3.14062 0.00000 -0.00015 -0.00128 -0.00144 3.14113 D33 0.00081 0.00000 -0.00014 -0.00117 -0.00130 -0.00049 D34 -3.13790 -0.00022 -0.00569 -0.03417 -0.03984 3.10544 D35 0.00096 -0.00027 -0.00560 -0.03395 -0.03953 -0.03857 D36 -0.00278 -0.00019 -0.00477 -0.02537 -0.03016 -0.03294 D37 3.13608 -0.00024 -0.00468 -0.02515 -0.02985 3.10623 D38 3.10395 -0.00011 0.00740 0.19335 0.20076 -2.97848 D39 -0.04322 -0.00010 0.00836 0.20406 0.21241 0.16919 D40 -0.03488 -0.00006 0.00730 0.19311 0.20042 0.16553 D41 3.10113 -0.00005 0.00825 0.20382 0.21207 -2.96999 D42 3.13637 0.00009 0.00089 0.00947 0.01024 -3.13657 D43 -0.00681 0.00005 0.00121 0.01131 0.01242 0.00561 D44 0.00023 0.00005 -0.00006 -0.00099 -0.00107 -0.00084 D45 3.14023 0.00001 0.00026 0.00084 0.00111 3.14134 D46 -3.13843 0.00001 -0.00052 -0.00592 -0.00655 3.13820 D47 -0.00286 -0.00003 0.00046 0.00146 0.00179 -0.00107 D48 -0.00197 -0.00003 0.00034 0.00391 0.00426 0.00230 D49 3.13359 -0.00007 0.00133 0.01128 0.01261 -3.13698 D50 0.00135 -0.00004 -0.00021 -0.00197 -0.00220 -0.00085 D51 -3.14130 -0.00004 -0.00003 -0.00070 -0.00072 3.14116 D52 -3.13882 0.00002 -0.00049 -0.00361 -0.00416 3.14021 D53 0.00171 0.00002 -0.00031 -0.00234 -0.00268 -0.00097 D54 3.13642 0.00011 0.00101 0.03668 0.03769 -3.10908 D55 -0.00352 -0.00008 0.00073 0.01145 0.01219 0.00867 D56 -0.00670 0.00007 0.00132 0.03845 0.03977 0.03307 D57 3.13655 -0.00012 0.00104 0.01323 0.01427 -3.13237 D58 -0.00126 0.00001 0.00020 0.00223 0.00244 0.00118 D59 3.14138 0.00001 0.00004 0.00040 0.00045 -3.14135 D60 3.14140 0.00002 0.00002 0.00094 0.00094 -3.14084 D61 0.00086 0.00002 -0.00015 -0.00088 -0.00105 -0.00019 D62 -0.00044 0.00002 0.00007 0.00060 0.00068 0.00024 D63 -3.13925 0.00002 -0.00038 -0.00346 -0.00385 3.14008 D64 3.14009 0.00001 0.00024 0.00244 0.00269 -3.14041 D65 0.00127 0.00002 -0.00021 -0.00161 -0.00184 -0.00057 D66 0.00211 -0.00001 -0.00035 -0.00377 -0.00414 -0.00203 D67 -3.13370 0.00005 -0.00130 -0.01079 -0.01218 3.13731 D68 3.14095 -0.00001 0.00009 0.00025 0.00035 3.14130 D69 0.00514 0.00004 -0.00086 -0.00677 -0.00768 -0.00254 Item Value Threshold Converged? Maximum Force 0.025529 0.000450 NO RMS Force 0.003777 0.000300 NO Maximum Displacement 0.787216 0.001800 NO RMS Displacement 0.192728 0.001200 NO Predicted change in Energy=-1.736734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224176 -0.084694 0.052251 2 8 0 0.221372 0.077076 1.478661 3 6 0 1.377636 0.051905 2.149528 4 6 0 1.270972 0.218066 3.545728 5 6 0 2.392167 0.211499 4.342433 6 6 0 3.651216 0.037209 3.752135 7 6 0 3.765318 -0.128525 2.370492 8 6 0 2.639143 -0.121729 1.564920 9 1 0 2.748570 -0.250187 0.498348 10 1 0 4.740644 -0.263617 1.914882 11 7 0 4.852191 0.018179 4.502566 12 6 0 5.006954 0.068367 5.793298 13 6 0 6.278966 0.000636 6.482377 14 6 0 6.392167 -0.134452 7.895288 15 6 0 7.635851 -0.188507 8.504566 16 6 0 8.800597 -0.113182 7.751071 17 6 0 8.722913 0.019429 6.369344 18 6 0 7.482826 0.075421 5.757653 19 1 0 7.467872 0.183109 4.679886 20 1 0 9.622583 0.080608 5.770911 21 1 0 9.761458 -0.157613 8.247461 22 1 0 7.682553 -0.290933 9.578737 23 7 0 5.228301 -0.228765 8.828599 24 8 0 5.477580 -0.306209 10.014930 25 8 0 4.083107 -0.197090 8.350399 26 1 0 4.121256 0.170310 6.397160 27 1 0 5.683799 -0.046392 3.921741 28 1 0 2.273257 0.342757 5.409635 29 1 0 0.288587 0.351820 3.978404 30 1 0 -0.819455 -0.026845 -0.242580 31 1 0 0.789074 0.718536 -0.424504 32 1 0 0.633733 -1.058303 -0.223321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435556 0.000000 3 C 2.397436 1.337028 0.000000 4 C 3.659485 2.322564 1.410093 0.000000 5 C 4.815971 3.596055 2.421483 1.375449 0.000000 6 C 5.044661 4.115107 2.781678 2.396012 1.401439 7 C 4.232712 3.660217 2.404663 2.779040 2.426872 8 C 2.849842 2.427464 1.401183 2.431245 2.808313 9 H 2.568843 2.730356 2.167282 3.418929 3.888080 10 H 4.888751 4.553041 3.385917 3.863974 3.410877 11 N 6.421402 5.531000 4.196482 3.712226 2.472798 12 C 7.473822 6.443444 5.142887 4.362515 2.993761 13 C 8.832569 7.857319 6.542113 5.809577 4.441962 14 C 9.977967 8.904862 7.628500 6.728267 5.361199 15 C 11.242124 10.218042 8.922420 8.078803 6.706682 16 C 11.525088 10.629320 9.300801 8.630752 7.265824 17 C 10.589855 9.808074 8.471186 7.971429 6.650083 18 C 9.233919 8.428434 7.091718 6.595460 5.285468 19 H 8.599876 7.922806 6.596280 6.299929 5.086989 20 H 11.002748 10.334708 9.005242 8.644058 7.371336 21 H 12.574838 11.699786 10.369048 9.712661 8.348170 22 H 12.100572 11.018887 9.750008 8.818426 7.460529 23 N 10.103777 8.898566 7.714687 6.615802 5.325709 24 O 11.265091 10.032074 8.877067 7.734402 6.478040 25 O 9.152226 7.887265 6.769961 5.582590 4.369211 26 H 7.450512 6.277693 5.058048 4.032005 2.685767 27 H 6.691929 5.985148 4.657622 4.436706 3.328412 28 H 5.751783 4.442227 3.393381 2.119970 1.081799 29 H 3.950870 2.515695 2.149597 1.081749 2.139453 30 H 1.086019 2.014147 3.248937 4.333722 5.603006 31 H 1.091598 2.087054 2.723315 4.030563 5.054769 32 H 1.091600 2.087072 2.723300 4.030002 5.054760 6 7 8 9 10 6 C 0.000000 7 C 1.396217 0.000000 8 C 2.415257 1.384653 0.000000 9 H 3.388878 2.133894 1.079838 0.000000 10 H 2.157046 1.084938 2.135161 2.444403 0.000000 11 N 1.416280 2.397614 3.680614 4.531115 2.605371 12 C 2.450580 3.646372 4.849933 5.765264 3.901698 13 C 3.789542 4.821069 6.119205 6.952353 4.826829 14 C 4.970714 6.117494 7.359274 8.246449 6.205600 15 C 6.205954 7.253378 8.551623 9.380237 7.198042 16 C 6.521521 7.369186 8.731098 9.447105 7.111045 17 C 5.707207 6.371064 7.753366 8.380577 5.981707 18 C 4.324905 5.033321 6.409302 7.083748 4.733012 19 H 3.930506 4.374851 5.754352 6.320192 3.909295 20 H 6.303536 6.775997 8.154737 8.669568 6.230633 21 H 7.588213 8.396029 9.766526 10.451695 8.082164 22 H 7.092858 8.205479 9.470263 10.334375 8.209156 23 N 5.322446 6.622500 7.712084 8.691525 6.930982 24 O 6.532697 7.835868 8.915909 9.900301 8.133613 25 O 4.624441 5.988737 6.937827 7.964829 6.469363 26 H 2.689760 4.053399 5.062854 6.071002 4.545630 27 H 2.041360 2.468540 3.851002 4.514059 2.228052 28 H 2.177024 3.418295 3.889917 4.969733 4.320762 29 H 3.384885 3.860540 3.402098 4.304035 4.945472 30 H 5.995727 5.278127 3.903582 3.650980 5.968701 31 H 5.108853 4.169838 2.843696 2.372700 4.695983 32 H 5.109755 4.171232 2.845460 2.376213 4.697888 11 12 13 14 15 11 N 0.000000 12 C 1.300946 0.000000 13 C 2.440419 1.448251 0.000000 14 C 3.728993 2.525532 1.423862 0.000000 15 C 4.879292 3.785242 2.442573 1.385963 0.000000 16 C 5.114680 4.272887 2.825095 2.412838 1.389266 17 C 4.297366 3.760661 2.446632 2.790084 2.405019 18 C 2.915264 2.476139 1.407159 2.408957 2.763803 19 H 2.626867 2.703511 2.166972 3.405408 3.846361 20 H 4.936521 4.615699 3.419408 3.872315 3.390044 21 H 6.177058 5.355305 3.907470 3.387726 2.141323 22 H 5.820138 4.649459 3.412112 2.126871 1.080053 23 N 4.349368 3.057832 2.580946 1.494840 2.429592 24 O 5.557202 4.264266 3.635286 2.314919 2.636890 25 O 3.929841 2.731799 2.889705 2.354316 3.556098 26 H 2.036393 1.076802 2.166048 2.737573 4.113671 27 H 1.016414 1.993493 2.629313 4.037154 4.983271 28 H 2.753003 2.774092 4.160952 4.834420 6.214359 29 H 4.605708 5.063317 6.502142 7.268571 8.646409 30 H 7.394998 8.389752 9.778209 10.874004 12.166795 31 H 6.424597 7.541505 8.852079 10.066836 11.288463 32 H 6.425590 7.522908 8.829291 9.996243 11.223289 16 17 18 19 20 16 C 0.000000 17 C 1.390249 0.000000 18 C 2.397042 1.383877 0.000000 19 H 3.360971 2.110968 1.083237 0.000000 20 H 2.152731 1.082253 2.139804 2.417358 0.000000 21 H 1.082419 2.153426 3.383137 4.254905 2.491854 22 H 2.149879 3.388049 3.843798 4.926412 4.289673 23 N 3.733058 4.280403 3.821796 4.732562 5.362358 24 O 4.025513 4.891679 4.721341 5.715189 5.944945 25 O 4.756148 5.049679 4.284237 5.007379 6.116916 26 H 4.879516 4.604214 3.423175 3.761520 5.537584 27 H 4.937880 3.902730 2.573307 1.952017 4.353111 28 H 6.949559 6.528678 5.228020 5.248052 7.362868 29 H 9.322208 8.772966 7.416145 7.215447 9.508424 30 H 12.508050 11.609327 10.244077 9.641293 12.050302 31 H 11.476772 10.468569 9.134494 8.423054 10.808377 32 H 11.453464 10.490928 9.163375 8.502235 10.864039 21 22 23 24 25 21 H 0.000000 22 H 2.472229 0.000000 23 N 4.570809 2.567084 0.000000 24 O 4.636555 2.247755 1.214709 0.000000 25 O 5.679421 3.804422 1.241430 2.174195 0.000000 26 H 5.945001 4.797709 2.701242 3.892935 1.987858 27 H 5.945715 6.004699 4.931327 6.102210 4.711468 28 H 8.023514 6.858822 4.555023 5.647794 3.495008 29 H 10.402868 9.297719 6.947103 7.987383 5.814982 30 H 13.566636 12.992772 10.904239 12.039402 9.894614 31 H 12.508969 12.190320 10.306505 11.489733 9.417428 32 H 12.485221 12.097729 10.185060 11.351223 9.281623 26 27 28 29 30 26 H 0.000000 27 H 2.935336 0.000000 28 H 2.102390 3.741264 0.000000 29 H 4.535711 5.410185 2.446921 0.000000 30 H 8.278626 7.722323 6.453604 4.380394 0.000000 31 H 7.611774 6.590395 6.031683 4.446411 1.782148 32 H 7.583078 6.611253 6.031683 4.445455 1.782143 31 32 31 H 0.000000 32 H 1.794927 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.625625 -0.236435 0.159541 2 8 0 -5.560371 0.705365 -0.038116 3 6 0 -4.292267 0.281785 -0.026437 4 6 0 -3.318416 1.281453 -0.228028 5 6 0 -1.979433 0.967002 -0.238221 6 6 0 -1.586754 -0.364409 -0.045399 7 6 0 -2.544775 -1.360045 0.155420 8 6 0 -3.893706 -1.047722 0.165593 9 1 0 -4.619138 -1.832315 0.321199 10 1 0 -2.239334 -2.390324 0.304826 11 7 0 -0.229516 -0.769062 -0.041731 12 6 0 0.840048 -0.033038 -0.123959 13 6 0 2.199063 -0.530614 -0.069851 14 6 0 3.335924 0.320839 0.029938 15 6 0 4.616125 -0.208486 0.072301 16 6 0 4.819820 -1.581720 0.019421 17 6 0 3.729873 -2.439161 -0.078573 18 6 0 2.450208 -1.914167 -0.122801 19 1 0 1.630139 -2.617303 -0.203350 20 1 0 3.874844 -3.510780 -0.122000 21 1 0 5.828189 -1.973659 0.054171 22 1 0 5.454399 0.468356 0.147774 23 7 0 3.268000 1.812616 0.097274 24 8 0 4.323915 2.411139 0.145546 25 8 0 2.151611 2.355105 0.074272 26 1 0 0.705622 1.028610 -0.243696 27 1 0 -0.114209 -1.775610 0.039905 28 1 0 -1.259846 1.759073 -0.396670 29 1 0 -3.645703 2.301896 -0.375540 30 1 0 -7.537773 0.350559 0.106054 31 1 0 -6.623314 -0.990487 -0.629754 32 1 0 -6.545020 -0.707452 1.140988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9788389 0.1451398 0.1267652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1295.0411493000 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.35D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 7.84D-07 NBFU= 588 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001280 0.000007 -0.003743 Ang= 0.45 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) = -876.401864633 A.U. after 16 cycles NFock= 16 Conv=0.33D-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 -0.000491385 0.000138697 0.000565383 2 8 0.001835806 -0.000102009 0.000781706 3 6 -0.002485723 0.000130028 -0.000734022 4 6 0.002066746 -0.000235573 0.001066163 5 6 -0.002218857 -0.000101552 -0.001479665 6 6 0.003249929 0.001176963 0.000719069 7 6 -0.001522331 0.000919702 -0.000126145 8 6 0.001129881 -0.000111191 0.001073867 9 1 0.000006706 -0.000081067 0.000055071 10 1 0.000112020 -0.000068780 0.000038466 11 7 -0.001339889 0.000156171 -0.002819616 12 6 0.000056285 0.001958211 0.004297160 13 6 -0.000325418 -0.000050920 0.000251199 14 6 0.001162644 0.000492782 -0.000989276 15 6 -0.000193962 -0.000079579 0.000360248 16 6 -0.000145807 0.000189130 -0.000540747 17 6 -0.000934301 -0.000369438 0.000749084 18 6 0.001033402 -0.001220341 -0.000284945 19 1 -0.000672423 0.001123462 -0.000118025 20 1 -0.000037099 0.000126895 -0.000001283 21 1 -0.000034592 0.000039653 -0.000131899 22 1 -0.000425124 -0.000166937 -0.000005359 23 7 -0.009271740 0.003959306 -0.005466710 24 8 -0.002788549 -0.001160601 -0.002833296 25 8 0.012892355 -0.001890191 0.006370299 26 1 -0.000898944 -0.002132267 -0.000435824 27 1 -0.000058328 -0.002617741 0.000662587 28 1 0.000461986 0.000054055 0.000091103 29 1 -0.000286042 0.000010830 -0.000413732 30 1 0.000227066 -0.000058508 -0.000360918 31 1 -0.000065942 -0.000012839 -0.000181438 32 1 -0.000038369 -0.000016350 -0.000158503 ------------------------------------------------------------------- Cartesian Forces: Max 0.012892355 RMS 0.002179789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014394927 RMS 0.001443384 Search for a local minimum. Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.80D-03 DEPred=-1.74D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 1.4270D+00 1.4371D+00 Trust test= 1.03D+00 RLast= 4.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00230 0.00231 0.00284 0.00369 Eigenvalues --- 0.00369 0.01253 0.01291 0.01306 0.01514 Eigenvalues --- 0.01680 0.01729 0.01751 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.03195 0.09754 0.10412 0.14646 Eigenvalues --- 0.15834 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.16109 0.19578 0.21217 0.22001 Eigenvalues --- 0.22010 0.22364 0.22591 0.22979 0.24173 Eigenvalues --- 0.24477 0.24927 0.24962 0.25000 0.25045 Eigenvalues --- 0.26684 0.27953 0.29999 0.30859 0.32354 Eigenvalues --- 0.33883 0.34569 0.34720 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34929 0.36581 0.37735 Eigenvalues --- 0.38192 0.38311 0.38733 0.40773 0.41301 Eigenvalues --- 0.41749 0.41785 0.41789 0.41790 0.41790 Eigenvalues --- 0.47480 0.62426 0.69312 0.86970 1.07827 RFO step: Lambda=-1.86955538D-03 EMin= 1.51787408D-03 Quartic linear search produced a step of -0.17453. Iteration 1 RMS(Cart)= 0.04378521 RMS(Int)= 0.01097213 Iteration 2 RMS(Cart)= 0.01320892 RMS(Int)= 0.00552790 Iteration 3 RMS(Cart)= 0.00060752 RMS(Int)= 0.00549954 Iteration 4 RMS(Cart)= 0.00002420 RMS(Int)= 0.00549952 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00549952 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00549952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71281 0.00013 -0.00089 0.00369 0.00280 2.71560 R2 2.05228 -0.00012 -0.00009 0.00051 0.00042 2.05270 R3 2.06282 0.00004 -0.00003 0.00035 0.00032 2.06314 R4 2.06283 0.00004 -0.00003 0.00035 0.00033 2.06315 R5 2.52662 -0.00159 -0.00270 0.00474 0.00204 2.52865 R6 2.66469 -0.00039 -0.00014 0.00673 0.00659 2.67128 R7 2.64785 0.00015 0.00007 0.00354 0.00361 2.65146 R8 2.59922 -0.00149 -0.00024 -0.00018 -0.00042 2.59880 R9 2.04421 0.00010 -0.00031 0.00174 0.00143 2.04564 R10 2.64834 0.00037 -0.00146 0.00906 0.00760 2.65594 R11 2.04430 0.00005 -0.00005 0.00135 0.00130 2.04560 R12 2.63847 -0.00074 -0.00069 0.00471 0.00402 2.64249 R13 2.67638 -0.00215 -0.00396 0.00340 -0.00056 2.67582 R14 2.61662 -0.00104 -0.00020 0.00154 0.00134 2.61796 R15 2.05024 0.00009 -0.00018 0.00136 0.00118 2.05142 R16 2.04060 -0.00004 -0.00070 0.00339 0.00269 2.04329 R17 2.45843 0.00117 -0.00036 0.00435 0.00399 2.46242 R18 1.92074 -0.00026 -0.00151 0.00872 0.00721 1.92796 R19 2.73680 -0.00108 -0.00113 -0.00245 -0.00358 2.73322 R20 2.03486 0.00029 -0.00107 0.00348 0.00241 2.03727 R21 2.69071 -0.00316 0.00319 -0.01052 -0.00732 2.68339 R22 2.65915 -0.00049 0.00011 0.00159 0.00171 2.66086 R23 2.61909 -0.00099 0.00149 -0.00670 -0.00522 2.61387 R24 2.82484 -0.00191 0.00342 -0.00646 -0.00304 2.82179 R25 2.62533 0.00000 -0.00085 0.00553 0.00467 2.63000 R26 2.04100 -0.00001 -0.00099 0.00457 0.00358 2.04458 R27 2.62719 -0.00010 -0.00185 0.00870 0.00684 2.63403 R28 2.04548 -0.00009 -0.00014 0.00085 0.00072 2.04619 R29 2.61515 -0.00040 -0.00155 0.00655 0.00500 2.62015 R30 2.04516 -0.00002 -0.00012 0.00070 0.00057 2.04573 R31 2.04702 0.00024 -0.00040 0.00336 0.00296 2.04998 R32 2.29547 -0.00327 -0.00132 0.00706 0.00574 2.30120 R33 2.34596 -0.01439 -0.01065 0.01016 -0.00048 2.34548 A1 1.83576 0.00055 -0.00043 0.00989 0.00945 1.84521 A2 1.93057 0.00014 0.00115 -0.00301 -0.00186 1.92870 A3 1.93059 0.00010 0.00115 -0.00321 -0.00206 1.92853 A4 1.91722 -0.00031 -0.00139 0.00083 -0.00057 1.91665 A5 1.91720 -0.00029 -0.00139 0.00093 -0.00047 1.91674 A6 1.93037 -0.00017 0.00078 -0.00470 -0.00392 1.92646 A7 2.08835 0.00056 0.00519 -0.00750 -0.00231 2.08603 A8 2.01438 0.00024 -0.00281 0.01382 0.01101 2.02539 A9 2.17923 0.00035 0.00391 -0.01059 -0.00667 2.17256 A10 2.08957 -0.00060 -0.00110 -0.00323 -0.00434 2.08524 A11 2.10750 0.00022 0.00121 -0.00001 0.00120 2.10870 A12 2.07066 -0.00061 -0.00111 -0.00396 -0.00507 2.06559 A13 2.10503 0.00040 -0.00011 0.00397 0.00386 2.10889 A14 2.08167 0.00042 -0.00076 0.00469 0.00392 2.08560 A15 2.07286 0.00026 0.00057 0.00163 0.00220 2.07506 A16 2.12865 -0.00069 0.00019 -0.00632 -0.00612 2.12253 A17 2.10017 -0.00061 0.00043 -0.00705 -0.00662 2.09355 A18 2.14160 -0.00002 -0.00011 0.00026 0.00015 2.14175 A19 2.04141 0.00062 -0.00032 0.00678 0.00647 2.04788 A20 2.10443 0.00023 0.00024 0.00309 0.00333 2.10776 A21 2.09879 -0.00020 -0.00002 -0.00218 -0.00220 2.09659 A22 2.07996 -0.00003 -0.00022 -0.00091 -0.00114 2.07883 A23 2.08303 0.00033 -0.00002 0.00252 0.00250 2.08552 A24 2.11540 -0.00015 0.00095 -0.00426 -0.00331 2.11209 A25 2.08476 -0.00019 -0.00093 0.00174 0.00081 2.08558 A26 2.24729 0.00013 0.00215 -0.00537 -0.00324 2.24405 A27 1.97345 0.00040 -0.00310 0.01135 0.00823 1.98169 A28 2.06244 -0.00053 0.00095 -0.00601 -0.00508 2.05736 A29 2.18309 -0.00228 0.00294 -0.02098 -0.01807 2.16502 A30 2.05126 0.00027 -0.00361 0.00542 0.00177 2.05303 A31 2.04883 0.00201 0.00067 0.01559 0.01622 2.06506 A32 2.14886 -0.00122 0.00428 -0.00685 -0.00261 2.14626 A33 2.09888 0.00091 -0.00354 0.00627 0.00269 2.10158 A34 2.03543 0.00031 -0.00074 0.00049 -0.00024 2.03518 A35 2.10745 0.00144 -0.00332 0.01428 0.01095 2.11840 A36 2.16958 -0.00347 0.00405 -0.01550 -0.01149 2.15809 A37 2.00615 0.00202 -0.00072 0.00121 0.00046 2.00661 A38 2.10805 -0.00112 0.00256 -0.00911 -0.00656 2.10149 A39 2.07112 0.00013 -0.00032 -0.00271 -0.00303 2.06809 A40 2.10401 0.00099 -0.00224 0.01183 0.00959 2.11360 A41 2.09136 -0.00012 0.00005 -0.00164 -0.00158 2.08978 A42 2.08666 0.00017 0.00003 0.00049 0.00052 2.08718 A43 2.10517 -0.00004 -0.00008 0.00114 0.00106 2.10623 A44 2.08660 0.00032 -0.00110 0.00429 0.00320 2.08980 A45 2.10424 -0.00013 0.00069 -0.00176 -0.00109 2.10316 A46 2.09234 -0.00019 0.00041 -0.00255 -0.00215 2.09019 A47 2.13748 -0.00083 0.00256 -0.00833 -0.00581 2.13167 A48 2.10122 -0.00027 0.00041 -0.00607 -0.00574 2.09548 A49 2.04449 0.00110 -0.00297 0.01436 0.01131 2.05580 A50 2.04206 0.00257 0.00177 -0.00553 -0.04023 2.00183 A51 2.06703 -0.00004 -0.00219 0.01316 -0.02530 2.04174 A52 2.17382 -0.00247 0.00046 0.00363 -0.03718 2.13664 D1 3.14154 -0.00001 0.00001 -0.00185 -0.00184 3.13970 D2 -1.07254 0.00001 -0.00130 0.00328 0.00198 -1.07056 D3 1.07245 -0.00004 0.00132 -0.00700 -0.00568 1.06676 D4 -3.14060 -0.00004 -0.00011 -0.00484 -0.00495 3.13763 D5 0.00251 -0.00003 -0.00063 -0.00347 -0.00410 -0.00159 D6 -3.14041 -0.00002 -0.00039 0.00027 -0.00012 -3.14052 D7 0.00031 -0.00003 0.00001 -0.00101 -0.00100 -0.00069 D8 -0.00025 -0.00002 0.00010 -0.00103 -0.00093 -0.00118 D9 3.14047 -0.00003 0.00049 -0.00231 -0.00181 3.13866 D10 3.14091 -0.00001 0.00020 -0.00102 -0.00082 3.14010 D11 -0.00065 -0.00004 0.00022 -0.00197 -0.00175 -0.00240 D12 0.00090 -0.00001 -0.00035 0.00039 0.00005 0.00095 D13 -3.14067 -0.00003 -0.00032 -0.00057 -0.00088 -3.14155 D14 0.00006 -0.00004 0.00008 -0.00145 -0.00138 -0.00131 D15 3.14050 0.00001 0.00061 -0.00094 -0.00034 3.14017 D16 -3.14064 -0.00002 -0.00032 -0.00014 -0.00046 -3.14110 D17 -0.00020 0.00002 0.00021 0.00037 0.00058 0.00038 D18 -0.00053 0.00013 -0.00002 0.00458 0.00456 0.00402 D19 -3.14124 0.00015 -0.00024 0.00584 0.00560 -3.13564 D20 -3.14093 0.00008 -0.00057 0.00405 0.00348 -3.13745 D21 0.00154 0.00010 -0.00079 0.00531 0.00452 0.00607 D22 0.00120 -0.00016 -0.00023 -0.00527 -0.00549 -0.00429 D23 -3.14131 0.00001 -0.00007 0.00059 0.00053 -3.14078 D24 -3.14122 -0.00018 -0.00002 -0.00646 -0.00648 3.13548 D25 -0.00055 -0.00001 0.00014 -0.00060 -0.00046 -0.00101 D26 0.07933 -0.00017 -0.01752 -0.02922 -0.04673 0.03260 D27 -3.06533 -0.00042 -0.01591 -0.04236 -0.05829 -3.12363 D28 -3.06141 -0.00015 -0.01773 -0.02799 -0.04571 -3.10711 D29 0.07711 -0.00040 -0.01612 -0.04114 -0.05727 0.01984 D30 -0.00138 0.00010 0.00041 0.00273 0.00315 0.00177 D31 3.14019 0.00012 0.00038 0.00367 0.00407 -3.13893 D32 3.14113 -0.00007 0.00025 -0.00307 -0.00281 3.13832 D33 -0.00049 -0.00005 0.00023 -0.00213 -0.00190 -0.00238 D34 3.10544 0.00138 0.00695 0.01277 0.01976 3.12521 D35 -0.03857 0.00178 0.00690 0.02881 0.03569 -0.00288 D36 -0.03294 0.00164 0.00526 0.02646 0.03174 -0.00120 D37 3.10623 0.00204 0.00521 0.04250 0.04766 -3.12929 D38 -2.97848 0.00023 -0.03504 0.05540 0.02039 -2.95808 D39 0.16919 0.00048 -0.03707 0.07185 0.03481 0.20400 D40 0.16553 -0.00017 -0.03498 0.03939 0.00438 0.16992 D41 -2.96999 0.00008 -0.03701 0.05585 0.01880 -2.95119 D42 -3.13657 0.00005 -0.00179 0.00615 0.00430 -3.13227 D43 0.00561 0.00034 -0.00217 0.02085 0.01864 0.02425 D44 -0.00084 -0.00018 0.00019 -0.00973 -0.00960 -0.01044 D45 3.14134 0.00011 -0.00019 0.00497 0.00474 -3.13710 D46 3.13820 -0.00012 0.00114 -0.00789 -0.00675 3.13145 D47 -0.00107 0.00043 -0.00031 0.01500 0.01460 0.01353 D48 0.00230 0.00011 -0.00074 0.00755 0.00678 0.00908 D49 -3.13698 0.00066 -0.00220 0.03044 0.02814 -3.10884 D50 -0.00085 0.00014 0.00038 0.00627 0.00668 0.00583 D51 3.14116 0.00018 0.00013 0.00802 0.00819 -3.13384 D52 3.14021 -0.00013 0.00073 -0.00713 -0.00649 3.13372 D53 -0.00097 -0.00008 0.00047 -0.00538 -0.00498 -0.00595 D54 -3.10908 -0.00148 -0.00658 -0.23724 -0.23500 2.93911 D55 0.00867 0.00138 -0.00213 0.25909 0.24822 0.25689 D56 0.03307 -0.00121 -0.00694 -0.22330 -0.22150 -0.18843 D57 -3.13237 0.00165 -0.00249 0.27302 0.26172 -2.87065 D58 0.00118 -0.00002 -0.00043 -0.00011 -0.00052 0.00066 D59 -3.14135 -0.00008 -0.00008 -0.00332 -0.00339 3.13844 D60 -3.14084 -0.00007 -0.00016 -0.00190 -0.00207 3.14027 D61 -0.00019 -0.00013 0.00018 -0.00511 -0.00494 -0.00512 D62 0.00024 -0.00005 -0.00012 -0.00218 -0.00229 -0.00205 D63 3.14008 -0.00023 0.00067 -0.01035 -0.00971 3.13037 D64 -3.14041 0.00001 -0.00047 0.00107 0.00061 -3.13980 D65 -0.00057 -0.00017 0.00032 -0.00711 -0.00681 -0.00737 D66 -0.00203 -0.00000 0.00072 -0.00176 -0.00103 -0.00306 D67 3.13731 -0.00054 0.00213 -0.02396 -0.02194 3.11537 D68 3.14130 0.00018 -0.00006 0.00636 0.00633 -3.13555 D69 -0.00254 -0.00036 0.00134 -0.01584 -0.01458 -0.01712 Item Value Threshold Converged? Maximum Force 0.014395 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.387750 0.001800 NO RMS Displacement 0.053454 0.001200 NO Predicted change in Energy=-8.195822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237444 -0.073801 0.044274 2 8 0 0.219558 0.099919 1.470658 3 6 0 1.369655 0.064223 2.153688 4 6 0 1.267388 0.248250 3.551505 5 6 0 2.388136 0.231010 4.348295 6 6 0 3.649724 0.026158 3.763694 7 6 0 3.757696 -0.153234 2.381111 8 6 0 2.631615 -0.136936 1.574324 9 1 0 2.738619 -0.280252 0.507955 10 1 0 4.730634 -0.312423 1.926692 11 7 0 4.846453 -0.011307 4.519633 12 6 0 4.996117 0.093487 5.809819 13 6 0 6.272998 0.021724 6.485370 14 6 0 6.396163 -0.078923 7.896421 15 6 0 7.635057 -0.134526 8.509033 16 6 0 8.799695 -0.085636 7.748667 17 6 0 8.715680 0.020805 6.361412 18 6 0 7.472500 0.074667 5.749818 19 1 0 7.443961 0.182485 4.670762 20 1 0 9.613602 0.070250 5.758735 21 1 0 9.762554 -0.127198 8.242253 22 1 0 7.674516 -0.218260 9.587011 23 7 0 5.229601 -0.151276 8.825739 24 8 0 5.509708 -0.455175 9.971203 25 8 0 4.123241 -0.402278 8.322269 26 1 0 4.108744 0.230010 6.406628 27 1 0 5.682648 -0.151606 3.952215 28 1 0 2.273888 0.376547 5.414849 29 1 0 0.285201 0.404723 3.978872 30 1 0 -0.799225 -0.007709 -0.273322 31 1 0 0.821040 0.717609 -0.430111 32 1 0 0.642774 -1.053438 -0.216472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437036 0.000000 3 C 2.398038 1.338106 0.000000 4 C 3.669492 2.334496 1.413583 0.000000 5 C 4.821098 3.605649 2.425163 1.375226 0.000000 6 C 5.048538 4.126680 2.791465 2.402055 1.405463 7 C 4.226026 3.662162 2.408682 2.780763 2.427581 8 C 2.842023 2.425874 1.403093 2.432844 2.808840 9 H 2.552156 2.723416 2.168216 3.421553 3.890043 10 H 4.877417 4.552779 3.389626 3.866322 3.412738 11 N 6.424618 5.542271 4.206129 3.716765 2.476166 12 C 7.477598 6.453206 5.149696 4.362035 2.992746 13 C 8.827500 7.861143 6.542785 5.806462 4.438811 14 C 9.979282 8.914755 7.633167 6.729759 5.361859 15 C 11.241909 10.226598 8.926655 8.079035 6.706381 16 C 11.518245 10.633276 9.302243 8.629211 7.264357 17 C 10.573348 9.803561 8.465867 7.963941 6.643391 18 C 9.215276 8.421224 7.083570 6.585296 5.276312 19 H 8.567612 7.901865 6.576232 6.277508 5.066331 20 H 10.981264 10.326497 8.997725 8.634977 7.363596 21 H 12.567316 11.703625 10.370536 9.711432 8.347051 22 H 12.099370 11.025099 9.751172 8.814548 7.455991 23 N 10.101573 8.902855 7.711153 6.608804 5.316726 24 O 11.246606 10.027615 8.861340 7.726875 6.467778 25 O 9.150548 7.901615 6.771355 5.598149 4.382250 26 H 7.453779 6.285418 5.061382 4.028071 2.682765 27 H 6.702859 6.005559 4.677947 4.451401 3.340223 28 H 5.761337 4.455719 3.398581 2.121686 1.082484 29 H 3.963878 2.527519 2.150181 1.082505 2.142191 30 H 1.086240 2.022615 3.255702 4.354964 5.619217 31 H 1.091767 2.087162 2.721013 4.033955 5.052300 32 H 1.091773 2.087044 2.719408 4.035119 5.053038 6 7 8 9 10 6 C 0.000000 7 C 1.398347 0.000000 8 C 2.420018 1.385362 0.000000 9 H 3.394677 2.136203 1.081264 0.000000 10 H 2.158143 1.085563 2.135612 2.445807 0.000000 11 N 1.415983 2.403916 3.687294 4.539698 2.612935 12 C 2.450293 3.653847 4.856272 5.774577 3.913301 13 C 3.780094 4.816876 6.115817 6.950720 4.824115 14 C 4.963205 6.114382 7.358267 8.246671 6.202111 15 C 6.198947 7.251600 8.551294 9.381556 7.196842 16 C 6.512658 7.364576 8.727563 9.444703 7.106623 17 C 5.693161 6.360400 7.743187 8.371311 5.971464 18 C 4.308209 5.019950 6.396381 7.071968 4.720589 19 H 3.904286 4.352443 5.731372 6.299471 3.890630 20 H 6.288878 6.763869 8.142504 8.657883 6.218872 21 H 7.579426 8.391185 9.762769 10.448849 8.077180 22 H 7.083059 8.201872 9.467873 10.334224 8.207058 23 N 5.305827 6.610578 7.702776 8.683729 6.918944 24 O 6.498030 7.795525 8.882132 9.862180 8.083409 25 O 4.603084 5.957601 6.915933 7.936975 6.424984 26 H 2.690233 4.058928 5.066332 6.077166 4.555305 27 H 2.049372 2.484716 3.868254 4.532857 2.243867 28 H 2.177616 3.418468 3.891178 4.972421 4.321750 29 H 3.392584 3.862949 3.403073 4.305312 4.948496 30 H 6.007644 5.275673 3.898867 3.633320 5.959216 31 H 5.105639 4.157558 2.833053 2.356438 4.679787 32 H 5.103821 4.154581 2.828854 2.348441 4.674704 11 12 13 14 15 11 N 0.000000 12 C 1.303058 0.000000 13 C 2.429042 1.446355 0.000000 14 C 3.716029 2.518683 1.419987 0.000000 15 C 4.868964 3.781766 2.444347 1.383201 0.000000 16 C 5.104930 4.272988 2.826950 2.408079 1.391736 17 C 4.285336 3.760942 2.445826 2.783228 2.409180 18 C 2.901184 2.477181 1.408064 2.406241 2.771904 19 H 2.609108 2.701354 2.165595 3.401631 3.856078 20 H 4.926230 4.617826 3.419063 3.865730 3.394217 21 H 6.167607 5.355778 3.909708 3.384453 2.144171 22 H 5.806814 4.640926 3.412041 2.124076 1.081945 23 N 4.325383 3.034831 2.568255 1.493229 2.426274 24 O 5.509677 4.228702 3.600149 2.287376 2.599590 25 O 3.890493 2.705569 2.859271 2.334968 3.526957 26 H 2.040391 1.078077 2.175678 2.747218 4.121636 27 H 1.020231 1.995517 2.606804 4.008883 4.957497 28 H 2.751351 2.765259 4.155092 4.833095 6.211063 29 H 4.611997 5.063789 6.502532 7.274954 8.650637 30 H 7.405816 8.402430 9.782490 10.886844 12.177149 31 H 6.421467 7.533759 8.833571 10.052243 11.272323 32 H 6.417760 7.522181 8.818734 9.993507 11.219218 16 17 18 19 20 16 C 0.000000 17 C 1.393866 0.000000 18 C 2.404691 1.386523 0.000000 19 H 3.373930 2.121723 1.084805 0.000000 20 H 2.155591 1.082556 2.141125 2.429738 0.000000 21 H 1.082798 2.157640 3.390771 4.269347 2.495803 22 H 2.159428 3.397891 3.853656 4.937941 4.301045 23 N 3.729607 4.272618 3.813520 4.720024 5.354909 24 O 3.987511 4.851331 4.685443 5.678259 5.904482 25 O 4.722129 5.011433 4.250002 4.970175 6.077751 26 H 4.889348 4.611905 3.430799 3.760208 5.545156 27 H 4.912573 3.877272 2.546791 1.931359 4.331874 28 H 6.945969 6.520676 5.218132 5.226948 7.354147 29 H 9.324613 8.769085 7.409618 7.195550 9.502570 30 H 12.509902 11.599738 10.232616 9.614066 12.034067 31 H 11.454106 10.437225 9.102023 8.376655 10.771724 32 H 11.441828 10.468733 9.138621 8.465737 10.837044 21 22 23 24 25 21 H 0.000000 22 H 2.485271 0.000000 23 N 4.570416 2.561568 0.000000 24 O 4.602558 2.211363 1.217745 0.000000 25 O 5.646585 3.774253 1.241175 2.155010 0.000000 26 H 5.955056 4.799012 2.693288 3.890807 2.017345 27 H 5.920359 5.976864 4.894536 6.029119 4.646715 28 H 8.020480 6.850366 4.544118 5.650013 3.532672 29 H 10.405747 9.297381 6.946102 7.996432 5.852085 30 H 13.567626 13.002876 10.916055 12.039649 9.913150 31 H 12.484962 12.173279 10.288884 11.469366 9.421403 32 H 12.473104 12.093436 10.179118 11.306356 9.243796 26 27 28 29 30 26 H 0.000000 27 H 2.940569 0.000000 28 H 2.090884 3.746718 0.000000 29 H 4.532549 5.426108 2.453100 0.000000 30 H 8.292551 7.738899 6.476648 4.407634 0.000000 31 H 7.601825 6.602693 6.032466 4.452433 1.782113 32 H 7.584565 6.602393 6.034664 4.455895 1.782173 31 32 31 H 0.000000 32 H 1.792771 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.622159 -0.255485 0.161334 2 8 0 -5.568808 0.695207 -0.066061 3 6 0 -4.294914 0.286457 -0.040685 4 6 0 -3.319036 1.281120 -0.278433 5 6 0 -1.979710 0.968954 -0.276163 6 6 0 -1.578347 -0.355789 -0.032664 7 6 0 -2.539125 -1.344813 0.199957 8 6 0 -3.889453 -1.035230 0.198932 9 1 0 -4.614683 -1.815655 0.383615 10 1 0 -2.232248 -2.368778 0.389083 11 7 0 -0.218923 -0.751197 -0.007636 12 6 0 0.844669 -0.013715 -0.158807 13 6 0 2.197607 -0.521147 -0.095417 14 6 0 3.338163 0.323290 -0.046203 15 6 0 4.618486 -0.197869 0.002894 16 6 0 4.819084 -1.575064 -0.001840 17 6 0 3.722165 -2.433299 -0.057214 18 6 0 2.439801 -1.908195 -0.104669 19 1 0 1.610469 -2.604214 -0.172253 20 1 0 3.864279 -3.506385 -0.071990 21 1 0 5.827196 -1.968609 0.034011 22 1 0 5.453776 0.488415 0.046601 23 7 0 3.263311 1.814482 -0.024396 24 8 0 4.312750 2.372770 0.239980 25 8 0 2.158426 2.319213 0.230538 26 1 0 0.701554 1.041100 -0.329491 27 1 0 -0.087604 -1.748098 0.165033 28 1 0 -1.259181 1.754853 -0.463170 29 1 0 -3.652250 2.294219 -0.463953 30 1 0 -7.547777 0.308899 0.093376 31 1 0 -6.606391 -1.034090 -0.603833 32 1 0 -6.530191 -0.697462 1.155400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9899131 0.1451538 0.1271136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1296.3500821281 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.34D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 7.93D-07 NBFU= 588 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000246 -0.000018 -0.000066 Ang= -0.03 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) = -876.389806723 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 0.000702997 -0.000074979 0.000624594 2 8 0.001734814 0.000051138 0.001973375 3 6 -0.000130995 0.000092005 -0.000714048 4 6 0.000436942 -0.000273074 -0.002086940 5 6 0.000567772 -0.000198721 -0.001536748 6 6 0.000017509 0.000937229 -0.000968591 7 6 -0.000756771 -0.000030643 0.001167319 8 6 0.000525990 0.000153431 0.001433988 9 1 0.000311715 0.000152344 0.001193012 10 1 -0.000214701 0.000079035 0.000122700 11 7 -0.001428575 -0.000160937 -0.002665396 12 6 0.000443764 0.001496181 0.000419721 13 6 0.001083157 0.002412417 0.001022681 14 6 0.001718244 0.018348947 -0.003269201 15 6 0.003379468 0.002224379 -0.000139201 16 6 -0.002234634 -0.000816682 -0.002198707 17 6 -0.001973162 -0.000017708 0.001225121 18 6 0.001789323 -0.001325929 0.001148304 19 1 0.000753775 0.000160256 0.001034822 20 1 -0.000135083 0.000083759 0.000220403 21 1 -0.000252491 -0.000070063 -0.000448728 22 1 0.000646462 0.000469314 -0.001784855 23 7 0.002071338 -0.071664136 -0.010993783 24 8 -0.005833719 0.024673343 0.010210545 25 8 -0.000112031 0.025316877 0.004160875 26 1 0.000425738 -0.000784201 -0.001113220 27 1 -0.003280822 -0.001074928 0.001976596 28 1 -0.000110108 -0.000178505 -0.000445446 29 1 0.000342315 -0.000092228 -0.000044962 30 1 0.000177142 0.000063844 0.000752803 31 1 -0.000298731 0.000075833 -0.000119630 32 1 -0.000366644 -0.000027600 -0.000157404 ------------------------------------------------------------------- Cartesian Forces: Max 0.071664136 RMS 0.008613983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027254645 RMS 0.004836445 Search for a local minimum. Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 6 DE= 1.21D-02 DEPred=-8.20D-04 R=-1.47D+01 Trust test=-1.47D+01 RLast= 5.11D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00226 0.00231 0.00369 0.00369 Eigenvalues --- 0.01246 0.01288 0.01309 0.01513 0.01649 Eigenvalues --- 0.01704 0.01737 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.02775 0.09776 0.10359 0.11430 0.14549 Eigenvalues --- 0.15690 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16028 0.16107 0.19810 0.20537 0.22002 Eigenvalues --- 0.22010 0.22548 0.22614 0.22970 0.24135 Eigenvalues --- 0.24446 0.24895 0.24965 0.25000 0.25136 Eigenvalues --- 0.26795 0.28050 0.30209 0.31232 0.32346 Eigenvalues --- 0.34013 0.34451 0.34714 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34951 0.36248 0.37676 Eigenvalues --- 0.38205 0.38307 0.38743 0.40716 0.41202 Eigenvalues --- 0.41747 0.41778 0.41789 0.41790 0.41794 Eigenvalues --- 0.47473 0.57389 0.69285 0.84554 1.05564 RFO step: Lambda=-1.36823159D-03 EMin= 1.69270594D-03 Quartic linear search produced a step of -0.92636. Iteration 1 RMS(Cart)= 0.04760067 RMS(Int)= 0.00786192 Iteration 2 RMS(Cart)= 0.00923563 RMS(Int)= 0.00031400 Iteration 3 RMS(Cart)= 0.00023087 RMS(Int)= 0.00022778 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71560 -0.00109 -0.00259 0.00140 -0.00119 2.71442 R2 2.05270 -0.00039 -0.00039 -0.00000 -0.00039 2.05231 R3 2.06314 -0.00005 -0.00030 0.00031 0.00001 2.06315 R4 2.06315 -0.00007 -0.00030 0.00032 0.00001 2.06317 R5 2.52865 -0.00324 -0.00189 -0.00334 -0.00523 2.52343 R6 2.67128 -0.00336 -0.00611 0.00368 -0.00243 2.66886 R7 2.65146 -0.00115 -0.00334 0.00242 -0.00093 2.65053 R8 2.59880 -0.00224 0.00039 -0.00341 -0.00302 2.59578 R9 2.04564 -0.00034 -0.00132 0.00104 -0.00029 2.04535 R10 2.65594 -0.00240 -0.00704 0.00542 -0.00163 2.65431 R11 2.04560 -0.00045 -0.00120 0.00084 -0.00036 2.04523 R12 2.64249 -0.00280 -0.00373 0.00112 -0.00261 2.63988 R13 2.67582 -0.00310 0.00052 -0.00661 -0.00609 2.66973 R14 2.61796 -0.00221 -0.00124 -0.00132 -0.00256 2.61540 R15 2.05142 -0.00026 -0.00109 0.00092 -0.00018 2.05124 R16 2.04329 -0.00117 -0.00250 0.00155 -0.00094 2.04235 R17 2.46242 -0.00026 -0.00370 0.00406 0.00037 2.46279 R18 1.92796 -0.00364 -0.00668 0.00372 -0.00296 1.92499 R19 2.73322 0.00089 0.00332 -0.00547 -0.00215 2.73106 R20 2.03727 -0.00107 -0.00223 0.00145 -0.00078 2.03649 R21 2.68339 -0.00093 0.00678 -0.00825 -0.00147 2.68191 R22 2.66086 -0.00042 -0.00158 0.00039 -0.00120 2.65966 R23 2.61387 0.00147 0.00484 -0.00505 -0.00021 2.61366 R24 2.82179 0.00618 0.00282 -0.00175 0.00107 2.82286 R25 2.63000 -0.00190 -0.00432 0.00252 -0.00180 2.62820 R26 2.04458 -0.00179 -0.00331 0.00206 -0.00126 2.04332 R27 2.63403 -0.00344 -0.00633 0.00347 -0.00285 2.63117 R28 2.04619 -0.00043 -0.00066 0.00020 -0.00046 2.04573 R29 2.62015 -0.00343 -0.00463 0.00172 -0.00291 2.61724 R30 2.04573 -0.00023 -0.00053 0.00024 -0.00029 2.04545 R31 2.04998 -0.00103 -0.00275 0.00231 -0.00043 2.04955 R32 2.30120 0.00211 -0.00531 0.00130 -0.00401 2.29719 R33 2.34548 -0.00671 0.00045 -0.02651 -0.02606 2.31942 A1 1.84521 -0.00134 -0.00876 0.00929 0.00054 1.84575 A2 1.92870 0.00043 0.00173 -0.00045 0.00129 1.92999 A3 1.92853 0.00053 0.00191 -0.00068 0.00123 1.92976 A4 1.91665 0.00007 0.00053 -0.00217 -0.00164 1.91501 A5 1.91674 0.00002 0.00043 -0.00204 -0.00160 1.91513 A6 1.92646 0.00023 0.00363 -0.00349 0.00015 1.92660 A7 2.08603 0.00147 0.00214 0.00140 0.00354 2.08957 A8 2.02539 -0.00296 -0.01020 0.00770 -0.00250 2.02289 A9 2.17256 0.00269 0.00618 -0.00248 0.00370 2.17626 A10 2.08524 0.00027 0.00402 -0.00522 -0.00120 2.08403 A11 2.10870 -0.00011 -0.00111 0.00194 0.00083 2.10953 A12 2.06559 0.00015 0.00469 -0.00673 -0.00204 2.06355 A13 2.10889 -0.00004 -0.00358 0.00479 0.00121 2.11011 A14 2.08560 -0.00016 -0.00363 0.00380 0.00017 2.08576 A15 2.07506 -0.00007 -0.00204 0.00318 0.00114 2.07620 A16 2.12253 0.00023 0.00567 -0.00698 -0.00131 2.12122 A17 2.09355 0.00068 0.00613 -0.00662 -0.00048 2.09307 A18 2.14175 0.00018 -0.00014 0.00053 0.00039 2.14214 A19 2.04788 -0.00086 -0.00599 0.00609 0.00009 2.04797 A20 2.10776 -0.00050 -0.00308 0.00331 0.00023 2.10799 A21 2.09659 0.00023 0.00204 -0.00232 -0.00028 2.09631 A22 2.07883 0.00027 0.00105 -0.00103 0.00003 2.07885 A23 2.08552 -0.00018 -0.00231 0.00276 0.00045 2.08597 A24 2.11209 0.00053 0.00307 -0.00245 0.00062 2.11270 A25 2.08558 -0.00035 -0.00075 -0.00031 -0.00107 2.08451 A26 2.24405 0.00135 0.00300 -0.00051 0.00250 2.24655 A27 1.98169 -0.00091 -0.00763 0.00619 -0.00142 1.98027 A28 2.05736 -0.00045 0.00470 -0.00587 -0.00115 2.05621 A29 2.16502 0.00121 0.01674 -0.01940 -0.00264 2.16238 A30 2.05303 -0.00133 -0.00164 -0.00131 -0.00293 2.05010 A31 2.06506 0.00012 -0.01503 0.02043 0.00542 2.07047 A32 2.14626 -0.00079 0.00241 -0.00015 0.00230 2.14856 A33 2.10158 0.00054 -0.00250 0.00022 -0.00223 2.09934 A34 2.03518 0.00025 0.00023 -0.00037 -0.00015 2.03504 A35 2.11840 -0.00164 -0.01014 0.00934 -0.00080 2.11760 A36 2.15809 -0.00330 0.01065 -0.01222 -0.00155 2.15654 A37 2.00661 0.00495 -0.00042 0.00264 0.00224 2.00885 A38 2.10149 -0.00015 0.00607 -0.00606 0.00001 2.10151 A39 2.06809 0.00080 0.00281 -0.00291 -0.00010 2.06799 A40 2.11360 -0.00065 -0.00888 0.00896 0.00007 2.11368 A41 2.08978 0.00097 0.00147 -0.00111 0.00036 2.09014 A42 2.08718 -0.00020 -0.00048 0.00073 0.00025 2.08743 A43 2.10623 -0.00077 -0.00098 0.00036 -0.00062 2.10561 A44 2.08980 0.00014 -0.00297 0.00299 0.00002 2.08983 A45 2.10316 -0.00017 0.00101 -0.00092 0.00009 2.10325 A46 2.09019 0.00003 0.00199 -0.00215 -0.00015 2.09004 A47 2.13167 0.00044 0.00538 -0.00486 0.00054 2.13221 A48 2.09548 0.00053 0.00531 -0.00626 -0.00090 2.09459 A49 2.05580 -0.00097 -0.01048 0.01050 0.00007 2.05587 A50 2.00183 0.01977 0.03727 0.00274 0.04164 2.04346 A51 2.04174 0.00923 0.02343 0.00944 0.03450 2.07624 A52 2.13664 -0.00296 0.03444 -0.00925 0.02681 2.16346 D1 3.13970 0.00002 0.00171 -0.00237 -0.00067 3.13904 D2 -1.07056 -0.00045 -0.00184 0.00021 -0.00162 -1.07218 D3 1.06676 0.00050 0.00527 -0.00498 0.00028 1.06705 D4 3.13763 0.00010 0.00459 -0.00608 -0.00149 3.13614 D5 -0.00159 0.00003 0.00380 -0.00608 -0.00229 -0.00388 D6 -3.14052 -0.00004 0.00011 -0.00107 -0.00097 -3.14149 D7 -0.00069 -0.00000 0.00093 -0.00153 -0.00061 -0.00130 D8 -0.00118 0.00003 0.00086 -0.00107 -0.00021 -0.00139 D9 3.13866 0.00006 0.00168 -0.00153 0.00015 3.13881 D10 3.14010 0.00006 0.00076 -0.00053 0.00022 3.14032 D11 -0.00240 0.00006 0.00162 -0.00193 -0.00031 -0.00271 D12 0.00095 0.00000 -0.00005 -0.00055 -0.00060 0.00035 D13 -3.14155 -0.00001 0.00082 -0.00194 -0.00114 3.14050 D14 -0.00131 -0.00001 0.00128 -0.00198 -0.00070 -0.00201 D15 3.14017 0.00005 0.00031 0.00084 0.00115 3.14132 D16 -3.14110 -0.00004 0.00043 -0.00150 -0.00107 3.14102 D17 0.00038 0.00002 -0.00053 0.00132 0.00078 0.00116 D18 0.00402 -0.00004 -0.00422 0.00663 0.00241 0.00643 D19 -3.13564 -0.00000 -0.00519 0.00804 0.00286 -3.13279 D20 -3.13745 -0.00010 -0.00322 0.00373 0.00051 -3.13694 D21 0.00607 -0.00007 -0.00419 0.00515 0.00096 0.00702 D22 -0.00429 0.00007 0.00509 -0.00834 -0.00326 -0.00755 D23 -3.14078 0.00000 -0.00049 0.00072 0.00022 -3.14056 D24 3.13548 0.00004 0.00600 -0.00969 -0.00368 3.13180 D25 -0.00101 -0.00003 0.00042 -0.00063 -0.00021 -0.00122 D26 0.03260 0.00001 0.04329 -0.08360 -0.04033 -0.00773 D27 -3.12363 -0.00018 0.05400 -0.09905 -0.04503 3.11453 D28 -3.10711 0.00004 0.04234 -0.08221 -0.03989 3.13618 D29 0.01984 -0.00015 0.05305 -0.09766 -0.04459 -0.02475 D30 0.00177 -0.00005 -0.00292 0.00527 0.00234 0.00411 D31 -3.13893 -0.00004 -0.00377 0.00664 0.00286 -3.13606 D32 3.13832 0.00002 0.00260 -0.00370 -0.00110 3.13721 D33 -0.00238 0.00003 0.00176 -0.00233 -0.00058 -0.00296 D34 3.12521 0.00093 -0.01831 0.04333 0.02499 -3.13299 D35 -0.00288 0.00105 -0.03306 0.06767 0.03461 0.03174 D36 -0.00120 0.00113 -0.02940 0.05927 0.02986 0.02866 D37 -3.12929 0.00125 -0.04415 0.08360 0.03949 -3.08980 D38 -2.95808 0.00074 -0.01889 0.02652 0.00761 -2.95047 D39 0.20400 0.00066 -0.03225 0.04417 0.01191 0.21591 D40 0.16992 0.00061 -0.00406 0.00187 -0.00218 0.16774 D41 -2.95119 0.00053 -0.01742 0.01952 0.00212 -2.94907 D42 -3.13227 0.00105 -0.00398 0.00818 0.00428 -3.12799 D43 0.02425 0.00097 -0.01727 0.02877 0.01156 0.03581 D44 -0.01044 0.00113 0.00889 -0.00884 0.00010 -0.01033 D45 -3.13710 0.00105 -0.00439 0.01175 0.00739 -3.12972 D46 3.13145 -0.00045 0.00626 -0.01008 -0.00378 3.12767 D47 0.01353 -0.00006 -0.01353 0.02109 0.00766 0.02120 D48 0.00908 -0.00051 -0.00629 0.00648 0.00021 0.00929 D49 -3.10884 -0.00012 -0.02607 0.03765 0.01166 -3.09718 D50 0.00583 -0.00113 -0.00619 0.00538 -0.00084 0.00499 D51 -3.13384 -0.00050 -0.00759 0.01018 0.00255 -3.13129 D52 3.13372 -0.00112 0.00601 -0.01366 -0.00757 3.12615 D53 -0.00595 -0.00048 0.00461 -0.00886 -0.00418 -0.01013 D54 2.93911 0.02725 0.21770 0.02525 0.24291 -3.10117 D55 0.25689 -0.02595 -0.22994 0.02179 -0.20818 0.04871 D56 -0.18843 0.02722 0.20519 0.04458 0.24980 0.06137 D57 -2.87065 -0.02598 -0.24245 0.04112 -0.20129 -3.07193 D58 0.00066 0.00048 0.00048 0.00080 0.00126 0.00192 D59 3.13844 0.00045 0.00314 -0.00308 0.00005 3.13849 D60 3.14027 -0.00017 0.00192 -0.00414 -0.00221 3.13806 D61 -0.00512 -0.00020 0.00458 -0.00802 -0.00343 -0.00855 D62 -0.00205 0.00012 0.00212 -0.00308 -0.00096 -0.00301 D63 3.13037 -0.00013 0.00899 -0.01402 -0.00500 3.12537 D64 -3.13980 0.00015 -0.00056 0.00084 0.00027 -3.13953 D65 -0.00737 -0.00010 0.00631 -0.01010 -0.00377 -0.01115 D66 -0.00306 -0.00009 0.00095 -0.00073 0.00022 -0.00284 D67 3.11537 -0.00045 0.02032 -0.03143 -0.01100 3.10437 D68 -3.13555 0.00016 -0.00587 0.01012 0.00423 -3.13133 D69 -0.01712 -0.00020 0.01351 -0.02058 -0.00699 -0.02411 Item Value Threshold Converged? Maximum Force 0.027255 0.000450 NO RMS Force 0.004836 0.000300 NO Maximum Displacement 0.384033 0.001800 NO RMS Displacement 0.052500 0.001200 NO Predicted change in Energy=-1.027882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243771 -0.035450 0.039554 2 8 0 0.228496 0.100335 1.469448 3 6 0 1.375933 0.055885 2.151026 4 6 0 1.267922 0.204640 3.551308 5 6 0 2.384141 0.175041 4.351334 6 6 0 3.648692 -0.008046 3.767984 7 6 0 3.763228 -0.150500 2.383029 8 6 0 2.641372 -0.122573 1.573005 9 1 0 2.754644 -0.240047 0.504632 10 1 0 4.738870 -0.293096 1.929123 11 7 0 4.839586 -0.059757 4.526260 12 6 0 4.990282 0.051826 5.815953 13 6 0 6.269366 -0.007562 6.486075 14 6 0 6.402049 -0.110494 7.895313 15 6 0 7.645515 -0.148712 8.499687 16 6 0 8.803508 -0.080519 7.732432 17 6 0 8.709455 0.029188 6.347594 18 6 0 7.463263 0.065960 5.744411 19 1 0 7.426158 0.187438 4.667298 20 1 0 9.602538 0.098221 5.739945 21 1 0 9.769985 -0.108635 8.219314 22 1 0 7.693165 -0.237436 9.576266 23 7 0 5.240385 -0.212639 8.828869 24 8 0 5.488089 -0.251953 10.018337 25 8 0 4.105920 -0.260698 8.362879 26 1 0 4.100570 0.174789 6.411478 27 1 0 5.672445 -0.222419 3.962734 28 1 0 2.265658 0.292406 5.420699 29 1 0 0.282547 0.343862 3.976917 30 1 0 -0.793922 0.030506 -0.273994 31 1 0 0.818575 0.772940 -0.416600 32 1 0 0.655178 -1.004618 -0.249311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436408 0.000000 3 C 2.397592 1.335340 0.000000 4 C 3.665918 2.329255 1.412298 0.000000 5 C 4.818396 3.599673 2.423229 1.373630 0.000000 6 C 5.049300 4.122226 2.789996 2.400051 1.404602 7 C 4.229857 3.659491 2.407405 2.778048 2.425300 8 C 2.847377 2.425362 1.402602 2.430456 2.806039 9 H 2.561766 2.725464 2.167725 3.419112 3.886732 10 H 4.882906 4.550776 3.388270 3.863509 3.410426 11 N 6.422822 5.534608 4.201430 3.711768 2.472841 12 C 7.476883 6.447407 5.147352 4.359808 2.992034 13 C 8.824184 7.853044 6.537765 5.802786 4.436828 14 C 9.982133 8.913413 7.634551 6.732677 5.365157 15 C 11.241552 10.222448 8.924966 8.079913 6.707884 16 C 11.508758 10.620194 9.291910 8.622538 7.259850 17 C 10.557621 9.784070 8.449406 7.951503 6.634451 18 C 9.201997 8.403472 7.068812 6.573521 5.267831 19 H 8.547069 7.876558 6.553942 6.258561 5.051923 20 H 10.958962 10.300961 8.975476 8.617846 7.351150 21 H 12.556377 11.689498 10.359118 9.704303 8.342209 22 H 12.103023 11.025238 9.753341 8.819257 7.460282 23 N 10.111855 8.909437 7.720084 6.618703 5.325106 24 O 11.275011 10.043452 8.882521 7.735680 6.475473 25 O 9.178490 7.917333 6.792657 5.605532 4.387128 26 H 7.451210 6.278707 5.058581 4.025588 2.681478 27 H 6.700508 5.996434 4.671163 4.444262 3.334956 28 H 5.757798 4.449640 3.396809 2.120801 1.082291 29 H 3.955782 2.519846 2.147627 1.082354 2.141351 30 H 1.086033 2.022327 3.254172 4.349076 5.613789 31 H 1.091774 2.087527 2.723512 4.033507 5.053877 32 H 1.091780 2.087370 2.721355 4.035154 5.054388 6 7 8 9 10 6 C 0.000000 7 C 1.396965 0.000000 8 C 2.417797 1.384009 0.000000 9 H 3.391550 2.133925 1.080764 0.000000 10 H 2.156652 1.085469 2.134337 2.443183 0.000000 11 N 1.412759 2.400046 3.682093 4.533540 2.609542 12 C 2.449005 3.651241 4.852876 5.770043 3.910195 13 C 3.775706 4.810005 6.108505 6.941540 4.815575 14 C 4.962491 6.111485 7.356250 8.242724 6.196364 15 C 6.195433 7.244698 8.545235 9.372825 7.186218 16 C 6.503402 7.350200 8.712763 9.426309 7.088361 17 C 5.680414 6.341548 7.722783 8.347003 5.949143 18 C 4.296824 5.003599 6.378621 7.051242 4.701878 19 H 3.887960 4.330028 5.706569 6.271648 3.866527 20 H 6.272815 6.740051 8.116032 8.626504 6.191184 21 H 7.569326 8.375268 9.746320 10.428260 8.056839 22 H 7.081422 8.197233 9.464988 10.328772 8.198155 23 N 5.309229 6.613222 7.707824 8.687496 6.918416 24 O 6.519953 7.828369 8.913146 9.898608 8.123940 25 O 4.624495 5.990675 6.947401 7.973608 6.464897 26 H 2.688063 4.055615 5.062461 6.072432 4.551686 27 H 2.044373 2.479062 3.861111 4.524637 2.238779 28 H 2.175896 3.415599 3.888202 4.968936 4.318645 29 H 3.390932 3.860053 3.400060 4.302206 4.945502 30 H 6.006321 5.278271 3.903342 3.643045 5.964078 31 H 5.111775 4.166731 2.843072 2.371324 4.691222 32 H 5.108125 4.161575 2.836161 2.358126 4.682775 11 12 13 14 15 11 N 0.000000 12 C 1.303253 0.000000 13 C 2.426493 1.445215 0.000000 14 C 3.714078 2.518565 1.419207 0.000000 15 C 4.865107 3.780595 2.443018 1.383089 0.000000 16 C 5.098299 4.269790 2.824997 2.407163 1.390783 17 C 4.277973 3.757047 2.444292 2.781918 2.407305 18 C 2.895406 2.474056 1.407430 2.404930 2.769629 19 H 2.602182 2.696533 2.164288 3.399653 3.853351 20 H 4.917692 4.613115 3.417299 3.864233 3.392210 21 H 6.160347 5.352332 3.907514 3.383486 2.143266 22 H 5.803192 4.639957 3.410180 2.123370 1.081280 23 N 4.323940 3.034824 2.567010 1.493796 2.428394 24 O 5.533570 4.242655 3.625878 2.315721 2.640349 25 O 3.911302 2.714148 2.875234 2.348060 3.544007 26 H 2.038431 1.077663 2.177726 2.753172 4.126972 27 H 1.018663 1.993734 2.601870 4.001253 4.947967 28 H 2.747571 2.763636 4.153877 4.836918 6.214307 29 H 4.607743 5.062619 6.500875 7.280698 8.655135 30 H 7.401824 8.399103 9.777015 10.887582 12.175126 31 H 6.426024 7.534445 8.829906 10.052041 11.267507 32 H 6.419355 7.529717 8.824889 10.008041 11.231311 16 17 18 19 20 16 C 0.000000 17 C 1.392357 0.000000 18 C 2.402071 1.384983 0.000000 19 H 3.371045 2.120210 1.084576 0.000000 20 H 2.154159 1.082404 2.139523 2.427995 0.000000 21 H 1.082554 2.155703 3.387713 4.265912 2.493612 22 H 2.158057 3.395329 3.850717 4.934550 4.298340 23 N 3.730345 4.271961 3.812176 4.717662 5.354107 24 O 4.030726 4.891890 4.718985 5.708134 5.946086 25 O 4.743128 5.033681 4.270226 4.988198 6.100935 26 H 4.891598 4.611627 3.429945 3.755244 5.543326 27 H 4.902481 3.869663 2.542551 1.933883 4.325150 28 H 6.944543 6.515439 5.212597 5.216262 7.346390 29 H 9.321522 8.759675 7.400266 7.178598 9.488458 30 H 12.499034 11.582729 10.217806 9.592221 12.010763 31 H 11.440904 10.419860 9.088991 8.357570 10.747851 32 H 11.443666 10.462280 9.133502 8.452232 10.823248 21 22 23 24 25 21 H 0.000000 22 H 2.484168 0.000000 23 N 4.571614 2.564244 0.000000 24 O 4.646682 2.248999 1.215622 0.000000 25 O 5.667924 3.786975 1.227382 2.156620 0.000000 26 H 5.957421 4.805471 2.700566 3.888026 1.999411 27 H 5.909421 5.966178 4.885288 6.058480 4.670840 28 H 8.019228 6.856188 4.551890 5.640804 3.514103 29 H 10.402604 9.306336 6.959260 7.996963 5.849815 30 H 13.555507 13.005002 10.924015 12.061323 9.934225 31 H 12.469320 12.171205 10.295750 11.477921 9.431559 32 H 12.473978 12.110484 10.201212 11.373132 9.307570 26 27 28 29 30 26 H 0.000000 27 H 2.936820 0.000000 28 H 2.088632 3.741244 0.000000 29 H 4.531333 5.419582 2.453544 0.000000 30 H 8.286882 7.734839 6.469864 4.396273 0.000000 31 H 7.599469 6.612818 6.033160 4.446845 1.780925 32 H 7.591301 6.597434 6.035307 4.451770 1.781005 31 32 31 H 0.000000 32 H 1.792874 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.625227 -0.255169 0.102894 2 8 0 -5.564165 0.698045 -0.066806 3 6 0 -4.293931 0.287358 -0.035555 4 6 0 -3.316558 1.290418 -0.217758 5 6 0 -1.978272 0.981117 -0.204244 6 6 0 -1.577957 -0.350271 -0.004090 7 6 0 -2.539615 -1.348220 0.171469 8 6 0 -3.889104 -1.041260 0.159848 9 1 0 -4.614360 -1.829667 0.302921 10 1 0 -2.233615 -2.377937 0.327322 11 7 0 -0.221328 -0.742815 0.032714 12 6 0 0.844509 -0.006360 -0.109034 13 6 0 2.193339 -0.523190 -0.062235 14 6 0 3.340466 0.309501 0.007589 15 6 0 4.616075 -0.224372 0.034691 16 6 0 4.803917 -1.601611 -0.012279 17 6 0 3.700512 -2.447315 -0.089354 18 6 0 2.424019 -1.910583 -0.115046 19 1 0 1.589030 -2.596065 -0.211040 20 1 0 3.833170 -3.520286 -0.141637 21 1 0 5.808215 -2.005274 0.006791 22 1 0 5.457102 0.452264 0.097980 23 7 0 3.275579 1.799901 0.084547 24 8 0 4.332687 2.400002 0.096282 25 8 0 2.177231 2.344828 0.140699 26 1 0 0.701888 1.052693 -0.248396 27 1 0 -0.091601 -1.737356 0.210857 28 1 0 -1.255711 1.774093 -0.347246 29 1 0 -3.650174 2.308816 -0.369594 30 1 0 -7.547062 0.315747 0.041699 31 1 0 -6.600978 -1.002168 -0.692955 32 1 0 -6.554725 -0.737719 1.079704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9834460 0.1453063 0.1269359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1296.3377950238 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.35D-06 NBF= 591 NBsUse= 588 1.00D-06 EigRej= 7.80D-07 NBFU= 588 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000433 -0.000037 0.000804 Ang= -0.10 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000217 -0.000022 0.000867 Ang= -0.10 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) = -876.402594044 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000827849 -0.000191444 0.000061353 2 8 0.000018573 0.000093456 0.000794573 3 6 0.001004192 0.000048485 -0.000200275 4 6 -0.000550555 0.000063863 -0.001523940 5 6 0.000828764 -0.000030550 -0.000442137 6 6 -0.000793403 0.000567656 -0.000780416 7 6 -0.000040787 -0.000941334 0.000630249 8 6 0.000066924 0.000195966 0.000361281 9 1 0.000179809 0.000189167 0.000711662 10 1 -0.000135135 0.000136173 0.000039624 11 7 -0.000578931 -0.000239425 -0.001560559 12 6 -0.000544131 -0.000475578 -0.000565279 13 6 0.000745251 0.000190944 0.000875691 14 6 -0.001618938 -0.000367896 0.000350839 15 6 0.002114356 0.000076569 0.000246025 16 6 -0.001163378 0.000181066 -0.000986336 17 6 -0.001073193 -0.000076835 0.000846843 18 6 0.000930863 0.000311452 0.000239000 19 1 0.000735297 0.000328671 0.000892061 20 1 0.000000078 -0.000186952 0.000147591 21 1 -0.000094498 -0.000034726 -0.000336182 22 1 0.000237058 0.000166157 -0.000837061 23 7 0.000858366 -0.001024373 0.002808669 24 8 0.000689379 0.000629786 -0.000703916 25 8 -0.001077874 -0.000046979 -0.002453557 26 1 0.000766852 0.000604245 -0.000498005 27 1 -0.001995960 -0.000020838 0.001165551 28 1 -0.000257015 -0.000174110 -0.000288833 29 1 0.000278968 -0.000089640 0.000159386 30 1 -0.000012484 0.000065425 0.000812137 31 1 -0.000123043 0.000071711 0.000054047 32 1 -0.000223254 -0.000020113 -0.000020087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808669 RMS 0.000760132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273346 RMS 0.000687947 Search for a local minimum. Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 7 6 8 DE= -7.29D-04 DEPred=-1.03D-03 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.2000D+00 8.1517D-01 Trust test= 7.10D-01 RLast= 2.72D-01 DXMaxT set to 8.15D-01 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00228 0.00248 0.00369 0.00370 Eigenvalues --- 0.01220 0.01287 0.01311 0.01513 0.01607 Eigenvalues --- 0.01679 0.01733 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01820 Eigenvalues --- 0.02562 0.09843 0.10289 0.10353 0.14616 Eigenvalues --- 0.15821 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16100 0.16399 0.19847 0.21715 0.22003 Eigenvalues --- 0.22090 0.22548 0.22578 0.22971 0.24385 Eigenvalues --- 0.24627 0.24875 0.24969 0.25021 0.26118 Eigenvalues --- 0.27102 0.28819 0.30424 0.31372 0.32386 Eigenvalues --- 0.33986 0.34699 0.34806 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34939 0.35189 0.37575 0.38196 Eigenvalues --- 0.38300 0.38696 0.40400 0.41070 0.41657 Eigenvalues --- 0.41739 0.41782 0.41789 0.41790 0.45790 Eigenvalues --- 0.46339 0.62463 0.69657 0.85800 1.01052 RFO step: Lambda=-1.14853303D-03 EMin= 9.89213436D-04 Quartic linear search produced a step of -0.05134. Iteration 1 RMS(Cart)= 0.16934159 RMS(Int)= 0.01883137 Iteration 2 RMS(Cart)= 0.07648859 RMS(Int)= 0.00132124 Iteration 3 RMS(Cart)= 0.00267513 RMS(Int)= 0.00006730 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00006730 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71442 -0.00089 -0.00008 0.00149 0.00141 2.71583 R2 2.05231 -0.00022 -0.00000 -0.00004 -0.00004 2.05227 R3 2.06315 -0.00003 -0.00002 0.00039 0.00037 2.06353 R4 2.06317 -0.00006 -0.00002 0.00032 0.00031 2.06347 R5 2.52343 -0.00129 0.00016 -0.00106 -0.00090 2.52253 R6 2.66886 -0.00182 -0.00021 0.00531 0.00510 2.67395 R7 2.65053 -0.00061 -0.00014 0.00386 0.00372 2.65426 R8 2.59578 -0.00091 0.00018 -0.00326 -0.00309 2.59270 R9 2.04535 -0.00020 -0.00006 0.00155 0.00150 2.04685 R10 2.65431 -0.00127 -0.00031 0.00831 0.00800 2.66231 R11 2.04523 -0.00028 -0.00005 0.00109 0.00104 2.04628 R12 2.63988 -0.00124 -0.00007 0.00281 0.00274 2.64262 R13 2.66973 -0.00110 0.00034 -0.00474 -0.00440 2.66533 R14 2.61540 -0.00098 0.00006 -0.00063 -0.00057 2.61483 R15 2.05124 -0.00016 -0.00005 0.00131 0.00126 2.05250 R16 2.04235 -0.00071 -0.00009 0.00198 0.00189 2.04424 R17 2.46279 0.00022 -0.00022 0.00646 0.00624 2.46903 R18 1.92499 -0.00227 -0.00022 0.00463 0.00441 1.92940 R19 2.73106 0.00163 0.00029 0.00024 0.00053 2.73160 R20 2.03649 -0.00084 -0.00008 0.00094 0.00086 2.03734 R21 2.68191 0.00006 0.00045 -0.00992 -0.00944 2.67248 R22 2.65966 0.00025 -0.00003 0.00310 0.00311 2.66277 R23 2.61366 0.00116 0.00028 -0.00494 -0.00467 2.60899 R24 2.82286 -0.00055 0.00010 -0.00407 -0.00397 2.81890 R25 2.62820 -0.00121 -0.00015 0.00377 0.00358 2.63178 R26 2.04332 -0.00084 -0.00012 0.00286 0.00274 2.04607 R27 2.63117 -0.00193 -0.00020 0.00489 0.00466 2.63583 R28 2.04573 -0.00023 -0.00001 0.00035 0.00034 2.04607 R29 2.61724 -0.00154 -0.00011 0.00312 0.00303 2.62027 R30 2.04545 -0.00009 -0.00001 0.00055 0.00053 2.04598 R31 2.04955 -0.00087 -0.00013 0.00200 0.00187 2.05142 R32 2.29719 -0.00057 -0.00009 0.00818 0.00809 2.30528 R33 2.31942 0.00193 0.00136 0.00321 0.00457 2.32399 A1 1.84575 -0.00136 -0.00051 0.00528 0.00477 1.85052 A2 1.92999 0.00017 0.00003 -0.00144 -0.00141 1.92858 A3 1.92976 0.00034 0.00004 -0.00075 -0.00071 1.92905 A4 1.91501 0.00030 0.00011 0.00027 0.00038 1.91539 A5 1.91513 0.00022 0.00011 -0.00003 0.00008 1.91521 A6 1.92660 0.00027 0.00019 -0.00299 -0.00280 1.92381 A7 2.08957 0.00049 -0.00006 -0.00184 -0.00190 2.08767 A8 2.02289 -0.00201 -0.00044 0.00867 0.00823 2.03112 A9 2.17626 0.00153 0.00015 -0.00413 -0.00398 2.17228 A10 2.08403 0.00048 0.00028 -0.00453 -0.00425 2.07978 A11 2.10953 -0.00021 -0.00010 0.00071 0.00060 2.11013 A12 2.06355 0.00037 0.00036 -0.00544 -0.00507 2.05848 A13 2.11011 -0.00015 -0.00026 0.00473 0.00447 2.11458 A14 2.08576 -0.00019 -0.00021 0.00520 0.00499 2.09076 A15 2.07620 -0.00019 -0.00017 0.00200 0.00182 2.07803 A16 2.12122 0.00037 0.00038 -0.00720 -0.00682 2.11440 A17 2.09307 0.00057 0.00036 -0.00770 -0.00734 2.08573 A18 2.14214 0.00015 -0.00003 0.00087 0.00084 2.14298 A19 2.04797 -0.00072 -0.00034 0.00683 0.00649 2.05446 A20 2.10799 -0.00039 -0.00018 0.00345 0.00326 2.11125 A21 2.09631 0.00021 0.00013 -0.00248 -0.00236 2.09395 A22 2.07885 0.00018 0.00006 -0.00094 -0.00089 2.07797 A23 2.08597 -0.00026 -0.00015 0.00289 0.00274 2.08871 A24 2.11270 0.00038 0.00014 -0.00311 -0.00297 2.10973 A25 2.08451 -0.00012 0.00001 0.00021 0.00023 2.08474 A26 2.24655 0.00093 0.00004 -0.00082 -0.00085 2.24570 A27 1.98027 -0.00062 -0.00035 0.00970 0.00929 1.98955 A28 2.05621 -0.00032 0.00032 -0.00925 -0.00899 2.04723 A29 2.16238 0.00158 0.00106 -0.02182 -0.02078 2.14160 A30 2.05010 -0.00077 0.00006 -0.00020 -0.00016 2.04994 A31 2.07047 -0.00081 -0.00111 0.02174 0.02060 2.09108 A32 2.14856 -0.00036 0.00002 -0.00334 -0.00353 2.14503 A33 2.09934 0.00079 -0.00002 0.00419 0.00394 2.10328 A34 2.03504 -0.00043 0.00002 -0.00152 -0.00149 2.03355 A35 2.11760 -0.00054 -0.00052 0.01441 0.01390 2.13150 A36 2.15654 -0.00085 0.00067 -0.01860 -0.01804 2.13850 A37 2.00885 0.00139 -0.00014 0.00375 0.00349 2.01234 A38 2.10151 -0.00010 0.00034 -0.00974 -0.00940 2.09211 A39 2.06799 0.00033 0.00016 -0.00276 -0.00262 2.06537 A40 2.11368 -0.00023 -0.00050 0.01245 0.01193 2.12561 A41 2.09014 0.00042 0.00006 -0.00111 -0.00105 2.08909 A42 2.08743 0.00005 -0.00004 0.00179 0.00175 2.08917 A43 2.10561 -0.00047 -0.00002 -0.00069 -0.00071 2.10489 A44 2.08983 0.00038 -0.00017 0.00550 0.00536 2.09518 A45 2.10325 -0.00033 0.00005 -0.00293 -0.00293 2.10032 A46 2.09004 -0.00005 0.00012 -0.00275 -0.00269 2.08735 A47 2.13221 0.00028 0.00027 -0.00762 -0.00744 2.12477 A48 2.09459 0.00059 0.00034 -0.00564 -0.00557 2.08902 A49 2.05587 -0.00087 -0.00058 0.01205 0.01117 2.06704 A50 2.04346 0.00013 -0.00007 -0.00858 -0.00865 2.03481 A51 2.07624 -0.00222 -0.00047 0.00641 0.00594 2.08218 A52 2.16346 0.00209 0.00053 0.00209 0.00262 2.16608 D1 3.13904 0.00004 0.00013 0.00548 0.00561 -3.13854 D2 -1.07218 -0.00030 -0.00002 0.00812 0.00810 -1.06408 D3 1.06705 0.00038 0.00028 0.00283 0.00311 1.07016 D4 3.13614 0.00014 0.00033 0.01625 0.01658 -3.13046 D5 -0.00388 0.00007 0.00033 0.01392 0.01424 0.01037 D6 -3.14149 -0.00001 0.00006 -0.00087 -0.00082 3.14087 D7 -0.00130 0.00002 0.00008 -0.00068 -0.00060 -0.00190 D8 -0.00139 0.00005 0.00006 0.00133 0.00139 0.00000 D9 3.13881 0.00008 0.00009 0.00152 0.00161 3.14042 D10 3.14032 0.00009 0.00003 0.00354 0.00356 -3.13931 D11 -0.00271 0.00010 0.00011 0.00268 0.00278 0.00007 D12 0.00035 0.00002 0.00003 0.00112 0.00115 0.00150 D13 3.14050 0.00003 0.00010 0.00027 0.00037 3.14087 D14 -0.00201 0.00001 0.00011 -0.00150 -0.00139 -0.00340 D15 3.14132 0.00002 -0.00004 0.00040 0.00036 -3.14150 D16 3.14102 -0.00002 0.00008 -0.00169 -0.00162 3.13940 D17 0.00116 -0.00001 -0.00007 0.00021 0.00014 0.00131 D18 0.00643 -0.00015 -0.00036 -0.00078 -0.00113 0.00530 D19 -3.13279 -0.00012 -0.00043 0.00291 0.00246 -3.13032 D20 -3.13694 -0.00016 -0.00020 -0.00272 -0.00292 -3.13986 D21 0.00702 -0.00013 -0.00028 0.00096 0.00068 0.00770 D22 -0.00755 0.00022 0.00045 0.00326 0.00371 -0.00384 D23 -3.14056 -0.00002 -0.00004 0.00024 0.00020 -3.14037 D24 3.13180 0.00020 0.00052 -0.00024 0.00029 3.13208 D25 -0.00122 -0.00004 0.00003 -0.00326 -0.00323 -0.00445 D26 -0.00773 0.00018 0.00447 0.01446 0.01897 0.01125 D27 3.11453 0.00010 0.00530 -0.00882 -0.00357 3.11096 D28 3.13618 0.00020 0.00439 0.01808 0.02253 -3.12447 D29 -0.02475 0.00012 0.00523 -0.00520 -0.00002 -0.02476 D30 0.00411 -0.00016 -0.00028 -0.00338 -0.00367 0.00044 D31 -3.13606 -0.00017 -0.00036 -0.00253 -0.00290 -3.13896 D32 3.13721 0.00008 0.00020 -0.00039 -0.00020 3.13702 D33 -0.00296 0.00007 0.00013 0.00045 0.00057 -0.00239 D34 -3.13299 0.00044 -0.00230 0.04187 0.03966 -3.09332 D35 0.03174 0.00025 -0.00361 0.05623 0.05263 0.08436 D36 0.02866 0.00052 -0.00316 0.06584 0.06267 0.09133 D37 -3.08980 0.00033 -0.00447 0.08019 0.07563 -3.01417 D38 -2.95047 0.00064 -0.00144 0.29096 0.28954 -2.66093 D39 0.21591 0.00082 -0.00240 0.32432 0.32197 0.53787 D40 0.16774 0.00083 -0.00011 0.27617 0.27601 0.44375 D41 -2.94907 0.00101 -0.00107 0.30953 0.30843 -2.64064 D42 -3.12799 0.00029 -0.00044 0.02668 0.02609 -3.10190 D43 0.03581 0.00034 -0.00155 0.05189 0.05017 0.08599 D44 -0.01033 0.00013 0.00049 -0.00546 -0.00505 -0.01538 D45 -3.12972 0.00018 -0.00062 0.01975 0.01903 -3.11069 D46 3.12767 -0.00014 0.00054 -0.02000 -0.01954 3.10813 D47 0.02120 0.00004 -0.00114 0.02159 0.02024 0.04143 D48 0.00929 0.00003 -0.00036 0.01128 0.01092 0.02021 D49 -3.09718 0.00021 -0.00204 0.05288 0.05069 -3.04648 D50 0.00499 -0.00018 -0.00030 -0.00256 -0.00281 0.00219 D51 -3.13129 -0.00007 -0.00055 0.00728 0.00677 -3.12452 D52 3.12615 -0.00025 0.00072 -0.02604 -0.02554 3.10061 D53 -0.01013 -0.00014 0.00047 -0.01621 -0.01596 -0.02609 D54 -3.10117 0.00053 -0.00041 0.10091 0.10059 -3.00058 D55 0.04871 0.00005 -0.00206 0.10998 0.10801 0.15672 D56 0.06137 0.00060 -0.00145 0.12454 0.12300 0.18437 D57 -3.07193 0.00012 -0.00310 0.13361 0.13042 -2.94152 D58 0.00192 0.00007 -0.00004 0.00509 0.00504 0.00696 D59 3.13849 0.00012 0.00017 0.00226 0.00243 3.14093 D60 3.13806 -0.00004 0.00022 -0.00505 -0.00492 3.13314 D61 -0.00855 0.00001 0.00043 -0.00788 -0.00753 -0.01608 D62 -0.00301 0.00008 0.00017 0.00068 0.00083 -0.00218 D63 3.12537 0.00003 0.00075 -0.01468 -0.01397 3.11141 D64 -3.13953 0.00003 -0.00004 0.00353 0.00345 -3.13608 D65 -0.01115 -0.00002 0.00054 -0.01183 -0.01134 -0.02249 D66 -0.00284 -0.00013 0.00004 -0.00916 -0.00910 -0.01194 D67 3.10437 -0.00028 0.00169 -0.05021 -0.04871 3.05566 D68 -3.13133 -0.00008 -0.00054 0.00608 0.00559 -3.12574 D69 -0.02411 -0.00023 0.00111 -0.03497 -0.03402 -0.05813 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.958196 0.001800 NO RMS Displacement 0.240031 0.001200 NO Predicted change in Energy=-8.339688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241078 -0.119961 0.055941 2 8 0 0.251507 0.247813 1.445203 3 6 0 1.383668 0.148569 2.145362 4 6 0 1.312914 0.515291 3.510177 5 6 0 2.421158 0.448119 4.316190 6 6 0 3.647946 0.004812 3.783942 7 6 0 3.723088 -0.356409 2.435079 8 6 0 2.609236 -0.289057 1.616885 9 1 0 2.694613 -0.576795 0.577590 10 1 0 4.664719 -0.700310 2.017043 11 7 0 4.822345 -0.101366 4.557781 12 6 0 4.989855 0.158686 5.827188 13 6 0 6.274702 0.059001 6.481937 14 6 0 6.414487 -0.223873 7.860503 15 6 0 7.647882 -0.270092 8.479132 16 6 0 8.803849 -0.030883 7.740167 17 6 0 8.706176 0.262318 6.380014 18 6 0 7.462908 0.312262 5.768127 19 1 0 7.410326 0.621856 4.728973 20 1 0 9.595814 0.477473 5.801684 21 1 0 9.769667 -0.067207 8.228207 22 1 0 7.684786 -0.508196 9.534715 23 7 0 5.250340 -0.549242 8.734604 24 8 0 5.471089 -0.625442 9.931943 25 8 0 4.148178 -0.739094 8.223125 26 1 0 4.115901 0.425111 6.399513 27 1 0 5.626886 -0.463293 4.043820 28 1 0 2.333265 0.735906 5.356384 29 1 0 0.358372 0.850918 3.896713 30 1 0 -0.774358 0.047401 -0.290910 31 1 0 0.932528 0.507007 -0.510814 32 1 0 0.502461 -1.173440 -0.063218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437155 0.000000 3 C 2.396519 1.334863 0.000000 4 C 3.672074 2.337145 1.414995 0.000000 5 C 4.819252 3.604175 2.424585 1.371997 0.000000 6 C 5.051764 4.130927 2.798673 2.405809 1.408836 7 C 4.223814 3.660166 2.410773 2.779323 2.425049 8 C 2.841358 2.424168 1.404572 2.431457 2.804470 9 H 2.549637 2.720569 2.168557 3.420791 3.886175 10 H 4.873533 4.549987 3.391513 3.865454 3.411530 11 N 6.423000 5.540996 4.207938 3.714008 2.475076 12 C 7.479026 6.454586 5.153691 4.360689 2.994176 13 C 8.816466 7.853867 6.537287 5.801629 4.437530 14 C 9.951531 8.908473 7.623037 6.745202 5.381487 15 C 11.217551 10.220115 8.918089 8.089448 6.720458 16 C 11.505491 10.622938 9.294791 8.620049 7.258912 17 C 10.573454 9.789485 8.459572 7.934752 6.617805 18 C 9.217956 8.408099 7.078727 6.554539 5.248411 19 H 8.589857 7.884907 6.574166 6.218944 5.009229 20 H 10.994616 10.312505 8.995344 8.594119 7.326885 21 H 12.553196 11.692039 10.362073 9.701329 8.340865 22 H 12.058469 11.012057 9.733343 8.828552 7.473507 23 N 10.029765 8.874626 7.671780 6.628061 5.340540 24 O 11.186776 10.001569 8.828191 7.735036 6.480069 25 O 9.074781 7.880245 6.735701 5.641284 4.433532 26 H 7.453340 6.285712 5.063535 4.026554 2.685688 27 H 6.710290 6.012752 4.688648 4.455644 3.343883 28 H 5.762331 4.457499 3.399613 2.120912 1.082843 29 H 3.963319 2.526868 2.147500 1.083145 2.143197 30 H 1.086014 2.026488 3.256184 4.361639 5.621146 31 H 1.091972 2.087336 2.717954 4.038951 5.051678 32 H 1.091942 2.087647 2.720672 4.034576 5.048769 6 7 8 9 10 6 C 0.000000 7 C 1.398413 0.000000 8 C 2.421036 1.383707 0.000000 9 H 3.395262 2.134618 1.081765 0.000000 10 H 2.157072 1.086137 2.134073 2.443071 0.000000 11 N 1.410430 2.404013 3.685370 4.538193 2.615136 12 C 2.449336 3.657379 4.857414 5.776447 3.919285 13 C 3.765894 4.802120 6.101272 6.934161 4.806650 14 C 4.931976 6.057757 7.312110 8.185526 6.118391 15 C 6.174129 7.207083 8.513446 9.330772 7.130425 16 C 6.498948 7.352827 8.714039 9.429915 7.094694 17 C 5.691361 6.385648 7.756552 8.397090 6.024579 18 C 4.311084 5.053967 6.415023 7.104134 4.788089 19 H 3.928019 4.451368 5.793559 6.395991 4.079344 20 H 6.298557 6.820433 8.179999 8.719473 6.326641 21 H 7.565193 8.378848 9.748363 10.433025 8.064731 22 H 7.044901 8.131600 9.407511 10.253614 8.103895 23 N 5.232942 6.484882 7.596384 8.548062 6.744731 24 O 6.443523 7.702652 8.800202 9.757823 7.956223 25 O 4.528793 5.816237 6.798035 7.784175 6.227662 26 H 2.690139 4.059780 5.064940 6.076073 4.557831 27 H 2.050088 2.494778 3.876414 4.541570 2.256052 28 H 2.176111 3.414496 3.887231 4.968967 4.318518 29 H 3.398516 3.862036 3.400521 4.302669 4.948140 30 H 6.013569 5.274571 3.898922 3.630107 5.955609 31 H 5.105940 4.148614 2.823503 2.337562 4.666575 32 H 5.107152 4.157098 2.836085 2.360540 4.677149 11 12 13 14 15 11 N 0.000000 12 C 1.306552 0.000000 13 C 2.416078 1.445498 0.000000 14 C 3.668500 2.512031 1.414214 0.000000 15 C 4.836230 3.779123 2.445959 1.380617 0.000000 16 C 5.097541 4.271063 2.826271 2.400162 1.392677 17 C 4.305455 3.758643 2.442088 2.771295 2.410341 18 C 2.934040 2.478520 1.409077 2.400972 2.779011 19 H 2.692583 2.698015 2.163176 3.393146 3.862085 20 H 4.966725 4.617048 3.415794 3.853760 3.394411 21 H 6.160291 5.353739 3.908986 3.378903 2.146182 22 H 5.755775 4.631753 3.410205 2.120727 1.082732 23 N 4.222513 3.003678 2.548290 1.491695 2.427221 24 O 5.438487 4.206597 3.607880 2.311302 2.641091 25 O 3.780997 2.693500 2.861956 2.352255 3.540259 26 H 2.041622 1.078116 2.191176 2.799851 4.157284 27 H 1.020997 1.993256 2.576213 3.904447 4.877884 28 H 2.744870 2.759042 4.154515 4.883458 6.245698 29 H 4.612040 5.065229 6.504880 7.317331 8.682867 30 H 7.406419 8.406525 9.775523 10.871919 12.163412 31 H 6.418057 7.533491 8.811248 10.033195 11.248066 32 H 6.415947 7.523839 8.813440 9.931721 11.173398 16 17 18 19 20 16 C 0.000000 17 C 1.394820 0.000000 18 C 2.409319 1.386585 0.000000 19 H 3.381607 2.129420 1.085566 0.000000 20 H 2.154844 1.082688 2.139559 2.438834 0.000000 21 H 1.082731 2.157642 3.393690 4.276206 2.492974 22 H 2.168071 3.404272 3.861291 4.944441 4.308026 23 N 3.726262 4.259757 3.799688 4.699158 5.342220 24 O 4.032948 4.885705 4.709989 5.690983 5.940439 25 O 4.733929 5.017493 4.256735 4.970201 6.084419 26 H 4.897156 4.593202 3.407908 3.699007 5.512675 27 H 4.893164 3.932727 2.635468 2.197190 4.441567 28 H 6.938216 6.471947 5.163549 5.116953 7.280776 29 H 9.320718 8.729208 7.366598 7.104589 9.439211 30 H 12.499856 11.594307 10.229107 9.618643 12.035163 31 H 11.416028 10.391005 9.061395 8.332492 10.719189 32 H 11.450384 10.529843 9.201071 8.596905 10.945851 21 22 23 24 25 21 H 0.000000 22 H 2.499633 0.000000 23 N 4.573086 2.562887 0.000000 24 O 4.657479 2.252108 1.219901 0.000000 25 O 5.661501 3.779045 1.229803 2.164041 0.000000 26 H 5.962514 4.841228 2.772898 3.926609 2.163787 27 H 5.901577 5.864034 4.706658 5.892415 4.441760 28 H 8.012018 6.902537 4.644706 5.712701 3.699694 29 H 10.400830 9.344013 7.021180 8.046335 5.967294 30 H 13.555994 12.977238 10.867975 11.998544 9.866039 31 H 12.441673 12.146451 10.258504 11.442559 9.390146 32 H 12.484094 12.006192 10.016668 11.175456 9.063299 26 27 28 29 30 26 H 0.000000 27 H 2.936261 0.000000 28 H 2.088661 3.742839 0.000000 29 H 4.534792 5.431945 2.458469 0.000000 30 H 8.295726 7.747685 6.482538 4.411905 0.000000 31 H 7.608758 6.612350 6.036429 4.458051 1.781308 32 H 7.574907 6.605437 6.030716 4.449701 1.781169 31 32 31 H 0.000000 32 H 1.791424 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.601428 -0.248277 0.273942 2 8 0 -5.568731 0.627435 -0.207804 3 6 0 -4.290456 0.254787 -0.112889 4 6 0 -3.329944 1.174975 -0.595465 5 6 0 -1.989534 0.887102 -0.542480 6 6 0 -1.557761 -0.338193 0.002537 7 6 0 -2.503618 -1.251624 0.478516 8 6 0 -3.856853 -0.967630 0.426100 9 1 0 -4.567076 -1.691048 0.803542 10 1 0 -2.179191 -2.198051 0.901264 11 7 0 -0.196201 -0.693049 0.100233 12 6 0 0.854740 -0.003691 -0.256682 13 6 0 2.200636 -0.520102 -0.150153 14 6 0 3.331159 0.311758 0.022851 15 6 0 4.614262 -0.195045 0.076699 16 6 0 4.823872 -1.566580 -0.043740 17 6 0 3.734774 -2.418623 -0.226529 18 6 0 2.450026 -1.900350 -0.285125 19 1 0 1.630003 -2.575585 -0.508899 20 1 0 3.887965 -3.483360 -0.349328 21 1 0 5.831319 -1.961034 -0.001746 22 1 0 5.433949 0.496170 0.227185 23 7 0 3.219602 1.786505 0.217350 24 8 0 4.262385 2.419416 0.203715 25 8 0 2.110909 2.287856 0.395848 26 1 0 0.692827 1.001248 -0.611951 27 1 0 -0.033960 -1.598956 0.542322 28 1 0 -1.280313 1.612986 -0.920168 29 1 0 -3.686213 2.110988 -1.007966 30 1 0 -7.540466 0.264368 0.087316 31 1 0 -6.583890 -1.195377 -0.269289 32 1 0 -6.484523 -0.425238 1.345089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9868152 0.1452808 0.1284027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1297.2216229831 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.09D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.20D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 0.006260 -0.000014 -0.002821 Ang= 0.79 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) = -876.403529764 A.U. after 16 cycles NFock= 16 Conv=0.86D-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 0.001569082 -0.000201687 -0.000000016 2 8 -0.000525610 0.000387874 0.001299368 3 6 0.003841353 -0.001043306 0.000614581 4 6 -0.002753050 -0.000241882 -0.004737069 5 6 0.004722254 -0.000891105 0.000536607 6 6 -0.006097531 0.000848024 -0.003363242 7 6 0.001590852 -0.000523513 0.002131666 8 6 -0.001467498 0.000425780 0.000197012 9 1 0.000419790 0.000330586 0.001481396 10 1 -0.000450178 0.000201593 0.000116584 11 7 0.000845631 0.000827757 0.003155384 12 6 -0.000902357 -0.004131334 -0.003528286 13 6 0.004246190 0.000508917 0.002571068 14 6 -0.005530524 -0.001257677 0.001032480 15 6 0.004220588 0.000289699 -0.000604223 16 6 -0.001962746 0.000463446 -0.002469340 17 6 -0.000187245 -0.000386035 0.003515670 18 6 -0.002091922 0.000345546 -0.000972886 19 1 -0.000345983 -0.000741659 0.000963416 20 1 -0.000102912 -0.000293444 0.000167803 21 1 -0.000227560 -0.000027221 -0.000436197 22 1 0.001047044 0.000633105 -0.001796834 23 7 0.001108849 -0.001853427 0.007685051 24 8 -0.001981845 0.001021794 -0.004602044 25 8 0.003232076 0.001685402 -0.005296878 26 1 0.000489757 0.001352661 -0.000702570 27 1 -0.001981435 0.001903456 0.001869547 28 1 -0.000761462 -0.000058261 -0.000731140 29 1 0.000920365 -0.000162010 0.000523842 30 1 -0.000075249 0.000370189 0.001275804 31 1 -0.000458415 0.000161215 -0.000039215 32 1 -0.000350311 0.000055518 0.000142660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007685051 RMS 0.002136347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010532709 RMS 0.001962819 Search for a local minimum. Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.36D-04 DEPred=-8.34D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 1.3709D+00 1.9978D+00 Trust test= 1.12D+00 RLast= 6.66D-01 DXMaxT set to 1.37D+00 ITU= 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00232 0.00253 0.00369 0.00378 Eigenvalues --- 0.01220 0.01284 0.01326 0.01511 0.01579 Eigenvalues --- 0.01710 0.01726 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01778 0.01804 Eigenvalues --- 0.02558 0.09832 0.10265 0.10324 0.14641 Eigenvalues --- 0.15852 0.15990 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16097 Eigenvalues --- 0.16177 0.16291 0.19828 0.21966 0.22010 Eigenvalues --- 0.22294 0.22561 0.22889 0.23015 0.24345 Eigenvalues --- 0.24631 0.24850 0.24987 0.25731 0.25902 Eigenvalues --- 0.28158 0.30047 0.31282 0.31591 0.32462 Eigenvalues --- 0.33963 0.34699 0.34804 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34828 0.34914 0.35105 0.37287 0.38236 Eigenvalues --- 0.38290 0.38529 0.39619 0.40597 0.41544 Eigenvalues --- 0.41723 0.41769 0.41789 0.41793 0.43643 Eigenvalues --- 0.46047 0.62200 0.70713 0.90160 1.16774 RFO step: Lambda=-1.27961754D-03 EMin= 1.35859009D-03 Quartic linear search produced a step of -0.02483. Iteration 1 RMS(Cart)= 0.13738353 RMS(Int)= 0.00471216 Iteration 2 RMS(Cart)= 0.00898450 RMS(Int)= 0.00004698 Iteration 3 RMS(Cart)= 0.00003925 RMS(Int)= 0.00004439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71583 -0.00144 -0.00004 -0.00266 -0.00270 2.71313 R2 2.05227 -0.00028 0.00000 -0.00078 -0.00078 2.05149 R3 2.06353 -0.00018 -0.00001 -0.00017 -0.00018 2.06335 R4 2.06347 -0.00015 -0.00001 -0.00018 -0.00018 2.06329 R5 2.52253 -0.00148 0.00002 -0.00279 -0.00276 2.51976 R6 2.67395 -0.00395 -0.00013 -0.00603 -0.00616 2.66779 R7 2.65426 -0.00202 -0.00009 -0.00244 -0.00253 2.65172 R8 2.59270 -0.00030 0.00008 -0.00325 -0.00317 2.58953 R9 2.04685 -0.00067 -0.00004 -0.00062 -0.00066 2.04619 R10 2.66231 -0.00425 -0.00020 -0.00335 -0.00355 2.65876 R11 2.04628 -0.00066 -0.00003 -0.00114 -0.00117 2.04511 R12 2.64262 -0.00284 -0.00007 -0.00440 -0.00447 2.63814 R13 2.66533 0.00017 0.00011 -0.00051 -0.00040 2.66493 R14 2.61483 -0.00105 0.00001 -0.00318 -0.00316 2.61166 R15 2.05250 -0.00050 -0.00003 -0.00043 -0.00047 2.05204 R16 2.04424 -0.00148 -0.00005 -0.00224 -0.00228 2.04196 R17 2.46903 -0.00469 -0.00015 -0.00113 -0.00128 2.46774 R18 1.92940 -0.00318 -0.00011 -0.00453 -0.00464 1.92476 R19 2.73160 0.00113 -0.00001 0.00621 0.00620 2.73780 R20 2.03734 -0.00044 -0.00002 -0.00210 -0.00212 2.03523 R21 2.67248 -0.00309 0.00023 -0.00741 -0.00717 2.66531 R22 2.66277 -0.00316 -0.00008 -0.00417 -0.00424 2.65853 R23 2.60899 0.00247 0.00012 0.00153 0.00165 2.61064 R24 2.81890 -0.00332 0.00010 -0.01134 -0.01124 2.80766 R25 2.63178 -0.00149 -0.00009 -0.00219 -0.00229 2.62949 R26 2.04607 -0.00186 -0.00007 -0.00210 -0.00216 2.04390 R27 2.63583 -0.00343 -0.00012 -0.00534 -0.00546 2.63037 R28 2.04607 -0.00040 -0.00001 -0.00085 -0.00086 2.04520 R29 2.62027 -0.00074 -0.00008 -0.00088 -0.00096 2.61930 R30 2.04598 -0.00023 -0.00001 -0.00027 -0.00028 2.04570 R31 2.05142 -0.00112 -0.00005 -0.00165 -0.00170 2.04972 R32 2.30528 -0.00494 -0.00020 -0.00128 -0.00148 2.30379 R33 2.32399 -0.00095 -0.00011 0.00927 0.00915 2.33314 A1 1.85052 -0.00229 -0.00012 -0.01004 -0.01017 1.84035 A2 1.92858 0.00058 0.00004 0.00220 0.00223 1.93081 A3 1.92905 0.00029 0.00002 0.00149 0.00150 1.93056 A4 1.91539 0.00033 -0.00001 0.00124 0.00122 1.91661 A5 1.91521 0.00045 -0.00000 0.00142 0.00141 1.91662 A6 1.92381 0.00055 0.00007 0.00324 0.00330 1.92711 A7 2.08767 0.00136 0.00005 -0.00010 -0.00005 2.08762 A8 2.03112 -0.00425 -0.00020 -0.00798 -0.00818 2.02294 A9 2.17228 0.00307 0.00010 0.00553 0.00563 2.17791 A10 2.07978 0.00118 0.00011 0.00245 0.00256 2.08234 A11 2.11013 -0.00040 -0.00001 -0.00176 -0.00178 2.10835 A12 2.05848 0.00105 0.00013 0.00243 0.00256 2.06104 A13 2.11458 -0.00065 -0.00011 -0.00067 -0.00078 2.11380 A14 2.09076 -0.00096 -0.00012 -0.00009 -0.00022 2.09054 A15 2.07803 -0.00037 -0.00005 -0.00152 -0.00156 2.07646 A16 2.11440 0.00133 0.00017 0.00161 0.00178 2.11618 A17 2.08573 0.00196 0.00018 0.00188 0.00206 2.08779 A18 2.14298 0.00020 -0.00002 0.00129 0.00127 2.14425 A19 2.05446 -0.00216 -0.00016 -0.00319 -0.00335 2.05111 A20 2.11125 -0.00101 -0.00008 -0.00169 -0.00178 2.10947 A21 2.09395 0.00058 0.00006 0.00069 0.00074 2.09469 A22 2.07797 0.00043 0.00002 0.00104 0.00105 2.07901 A23 2.08871 -0.00077 -0.00007 -0.00077 -0.00084 2.08787 A24 2.10973 0.00094 0.00007 0.00179 0.00186 2.11159 A25 2.08474 -0.00017 -0.00001 -0.00101 -0.00101 2.08372 A26 2.24570 0.00303 0.00002 0.00937 0.00939 2.25509 A27 1.98955 -0.00097 -0.00023 0.00367 0.00344 1.99299 A28 2.04723 -0.00205 0.00022 -0.01320 -0.01298 2.03424 A29 2.14160 -0.00044 0.00052 -0.01766 -0.01734 2.12426 A30 2.04994 0.00004 0.00000 0.00188 0.00168 2.05162 A31 2.09108 0.00043 -0.00051 0.01693 0.01622 2.10730 A32 2.14503 -0.00160 0.00009 0.00450 0.00455 2.14958 A33 2.10328 -0.00071 -0.00010 -0.00953 -0.00966 2.09363 A34 2.03355 0.00231 0.00004 0.00441 0.00447 2.03801 A35 2.13150 -0.00176 -0.00035 0.00230 0.00192 2.13343 A36 2.13850 -0.00807 0.00045 -0.01899 -0.01860 2.11990 A37 2.01234 0.00983 -0.00009 0.01593 0.01576 2.02810 A38 2.09211 -0.00079 0.00023 -0.00609 -0.00585 2.08626 A39 2.06537 0.00155 0.00007 0.00356 0.00362 2.06899 A40 2.12561 -0.00075 -0.00030 0.00243 0.00212 2.12772 A41 2.08909 0.00095 0.00003 0.00225 0.00227 2.09136 A42 2.08917 -0.00020 -0.00004 0.00124 0.00119 2.09036 A43 2.10489 -0.00075 0.00002 -0.00345 -0.00344 2.10145 A44 2.09518 0.00021 -0.00013 0.00377 0.00364 2.09883 A45 2.10032 -0.00022 0.00007 -0.00286 -0.00279 2.09753 A46 2.08735 0.00002 0.00007 -0.00095 -0.00088 2.08647 A47 2.12477 -0.00091 0.00018 -0.00663 -0.00646 2.11831 A48 2.08902 0.00003 0.00014 -0.00475 -0.00465 2.08437 A49 2.06704 0.00089 -0.00028 0.01027 0.00994 2.07698 A50 2.03481 0.00636 0.00021 0.00440 0.00461 2.03942 A51 2.08218 -0.01053 -0.00015 -0.01542 -0.01557 2.06660 A52 2.16608 0.00420 -0.00007 0.01112 0.01105 2.17713 D1 -3.13854 -0.00007 -0.00014 -0.00603 -0.00617 3.13848 D2 -1.06408 -0.00071 -0.00020 -0.00926 -0.00946 -1.07355 D3 1.07016 0.00058 -0.00008 -0.00265 -0.00272 1.06744 D4 -3.13046 -0.00018 -0.00041 -0.01273 -0.01315 3.13958 D5 0.01037 -0.00012 -0.00035 -0.01236 -0.01271 -0.00235 D6 3.14087 0.00006 0.00002 0.00175 0.00177 -3.14055 D7 -0.00190 0.00009 0.00001 0.00350 0.00351 0.00161 D8 0.00000 0.00000 -0.00003 0.00139 0.00136 0.00136 D9 3.14042 0.00003 -0.00004 0.00314 0.00310 -3.13967 D10 -3.13931 -0.00005 -0.00009 0.00098 0.00089 -3.13841 D11 0.00007 -0.00003 -0.00007 0.00165 0.00158 0.00165 D12 0.00150 0.00001 -0.00003 0.00136 0.00133 0.00283 D13 3.14087 0.00004 -0.00001 0.00203 0.00202 -3.14029 D14 -0.00340 0.00004 0.00003 0.00110 0.00113 -0.00227 D15 -3.14150 0.00002 -0.00001 0.00136 0.00135 -3.14016 D16 3.13940 0.00001 0.00004 -0.00071 -0.00067 3.13874 D17 0.00131 -0.00001 -0.00000 -0.00045 -0.00045 0.00085 D18 0.00530 -0.00009 0.00003 -0.00629 -0.00627 -0.00097 D19 -3.13032 -0.00005 -0.00006 -0.00221 -0.00226 -3.13258 D20 -3.13986 -0.00007 0.00007 -0.00656 -0.00649 3.13683 D21 0.00770 -0.00003 -0.00002 -0.00247 -0.00249 0.00522 D22 -0.00384 0.00011 -0.00009 0.00915 0.00906 0.00522 D23 -3.14037 -0.00000 -0.00000 -0.00009 -0.00009 -3.14045 D24 3.13208 0.00007 -0.00001 0.00528 0.00528 3.13736 D25 -0.00445 -0.00004 0.00008 -0.00395 -0.00387 -0.00831 D26 0.01125 0.00018 -0.00047 0.05748 0.05701 0.06826 D27 3.11096 0.00036 0.00009 0.05214 0.05223 -3.12000 D28 -3.12447 0.00020 -0.00056 0.06148 0.06092 -3.06355 D29 -0.02476 0.00039 0.00000 0.05614 0.05613 0.03137 D30 0.00044 -0.00007 0.00009 -0.00666 -0.00657 -0.00612 D31 -3.13896 -0.00009 0.00007 -0.00732 -0.00725 3.13698 D32 3.13702 0.00004 0.00000 0.00249 0.00250 3.13951 D33 -0.00239 0.00001 -0.00001 0.00183 0.00181 -0.00057 D34 -3.09332 0.00039 -0.00098 0.04999 0.04893 -3.04440 D35 0.08436 -0.00063 -0.00131 0.01263 0.01141 0.09578 D36 0.09133 0.00017 -0.00156 0.05511 0.05346 0.14479 D37 -3.01417 -0.00085 -0.00188 0.01775 0.01595 -2.99822 D38 -2.66093 -0.00033 -0.00719 0.11701 0.10975 -2.55118 D39 0.53787 -0.00049 -0.00799 0.13018 0.12210 0.65997 D40 0.44375 0.00071 -0.00685 0.15489 0.14812 0.59187 D41 -2.64064 0.00054 -0.00766 0.16806 0.16047 -2.48016 D42 -3.10190 0.00013 -0.00065 0.01772 0.01714 -3.08475 D43 0.08599 0.00005 -0.00125 0.03841 0.03707 0.12306 D44 -0.01538 0.00020 0.00013 0.00461 0.00472 -0.01066 D45 -3.11069 0.00012 -0.00047 0.02529 0.02465 -3.08604 D46 3.10813 -0.00014 0.00049 -0.01195 -0.01146 3.09667 D47 0.04143 -0.00027 -0.00050 0.00525 0.00471 0.04614 D48 0.02021 -0.00018 -0.00027 0.00037 0.00008 0.02029 D49 -3.04648 -0.00030 -0.00126 0.01757 0.01625 -3.03024 D50 0.00219 -0.00010 0.00007 -0.00564 -0.00553 -0.00334 D51 -3.12452 -0.00001 -0.00017 0.00171 0.00161 -3.12291 D52 3.10061 -0.00045 0.00063 -0.02578 -0.02530 3.07531 D53 -0.02609 -0.00036 0.00040 -0.01843 -0.01817 -0.04426 D54 -3.00058 0.00085 -0.00250 0.08840 0.08591 -2.91466 D55 0.15672 -0.00058 -0.00268 0.08191 0.07924 0.23596 D56 0.18437 0.00102 -0.00305 0.10804 0.10497 0.28934 D57 -2.94152 -0.00040 -0.00324 0.10155 0.09830 -2.84321 D58 0.00696 -0.00006 -0.00013 0.00145 0.00129 0.00825 D59 3.14093 0.00011 -0.00006 0.00645 0.00638 -3.13588 D60 3.13314 -0.00014 0.00012 -0.00615 -0.00608 3.12706 D61 -0.01608 0.00004 0.00019 -0.00116 -0.00099 -0.01707 D62 -0.00218 0.00008 -0.00002 0.00348 0.00345 0.00127 D63 3.11141 0.00024 0.00035 0.00194 0.00228 3.11369 D64 -3.13608 -0.00010 -0.00009 -0.00159 -0.00169 -3.13777 D65 -0.02249 0.00007 0.00028 -0.00313 -0.00286 -0.02535 D66 -0.01194 0.00006 0.00023 -0.00437 -0.00411 -0.01606 D67 3.05566 0.00015 0.00121 -0.02197 -0.02081 3.03485 D68 -3.12574 -0.00010 -0.00014 -0.00281 -0.00292 -3.12866 D69 -0.05813 -0.00001 0.00084 -0.02041 -0.01962 -0.07775 Item Value Threshold Converged? Maximum Force 0.010533 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.587123 0.001800 NO RMS Displacement 0.141130 0.001200 NO Predicted change in Energy=-7.052626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262348 -0.139497 0.055276 2 8 0 0.296063 0.335469 1.409743 3 6 0 1.409818 0.195654 2.129436 4 6 0 1.357268 0.692145 3.449941 5 6 0 2.445819 0.601734 4.277381 6 6 0 3.631205 0.005148 3.809978 7 6 0 3.686538 -0.490692 2.506128 8 6 0 2.593607 -0.397914 1.665349 9 1 0 2.664117 -0.785788 0.659275 10 1 0 4.597807 -0.953336 2.139103 11 7 0 4.785470 -0.131395 4.608567 12 6 0 4.959903 0.173586 5.866289 13 6 0 6.258513 0.074452 6.500911 14 6 0 6.430880 -0.289419 7.852642 15 6 0 7.673196 -0.314342 8.456422 16 6 0 8.802094 0.024900 7.717039 17 6 0 8.669653 0.395044 6.381777 18 6 0 7.418049 0.428270 5.787142 19 1 0 7.325412 0.814644 4.777867 20 1 0 9.540918 0.684973 5.808430 21 1 0 9.777800 0.001533 8.184770 22 1 0 7.738494 -0.619558 9.491994 23 7 0 5.288173 -0.748379 8.683919 24 8 0 5.471734 -0.807608 9.887680 25 8 0 4.233399 -1.049786 8.117387 26 1 0 4.099415 0.505797 6.422268 27 1 0 5.574183 -0.564708 4.131500 28 1 0 2.372447 0.990817 5.284578 29 1 0 0.433483 1.144602 3.788107 30 1 0 -0.736845 0.084907 -0.304983 31 1 0 1.001780 0.383764 -0.554347 32 1 0 0.434644 -1.217131 0.021432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435727 0.000000 3 C 2.393983 1.333400 0.000000 4 C 3.662544 2.327183 1.411736 0.000000 5 C 4.810732 3.593841 2.419064 1.370319 0.000000 6 C 5.046574 4.122307 2.791966 2.402579 1.406955 7 C 4.225529 3.657858 2.407576 2.777658 2.422833 8 C 2.844975 2.425262 1.403231 2.429307 2.800688 9 H 2.559492 2.725455 2.167457 3.417595 3.881181 10 H 4.878614 4.549504 3.388738 3.863547 3.409037 11 N 6.418034 5.532198 4.200962 3.711227 2.474092 12 C 7.478831 6.452783 5.154383 4.368824 3.004756 13 C 8.806020 7.844676 6.529497 5.806219 4.445082 14 C 9.943450 8.918375 7.628988 6.788872 5.427463 15 C 11.204039 10.222525 8.917441 8.122119 6.754928 16 C 11.474184 10.593913 9.268021 8.606903 7.250256 17 C 10.535327 9.738669 8.415899 7.883838 6.573227 18 C 9.185897 8.360199 7.037881 6.501170 5.199283 19 H 8.549861 7.809329 6.510883 6.115320 4.909812 20 H 10.948534 10.243922 8.938077 8.516728 7.258889 21 H 12.516085 11.658295 10.330918 9.685087 8.329819 22 H 12.048853 11.028356 9.742894 8.885213 7.529685 23 N 10.004156 8.888730 7.674249 6.702362 5.414735 24 O 11.147208 9.998481 8.814537 7.786050 6.528236 25 O 9.033023 7.900255 6.736415 5.752522 4.546274 26 H 7.461774 6.294434 5.075286 4.048311 2.710004 27 H 6.709098 6.006399 4.682771 4.452704 3.341936 28 H 5.751150 4.444682 3.393208 2.117944 1.082226 29 H 3.951231 2.515987 2.145908 1.082798 2.140932 30 H 1.085601 2.017416 3.247587 4.342061 5.603081 31 H 1.091880 2.087587 2.721134 4.031847 5.047609 32 H 1.091845 2.087386 2.718567 4.031283 5.046405 6 7 8 9 10 6 C 0.000000 7 C 1.396046 0.000000 8 C 2.416299 1.382033 0.000000 9 H 3.389361 2.131500 1.080557 0.000000 10 H 2.155188 1.085890 2.133015 2.440721 0.000000 11 N 1.410218 2.399374 3.679379 4.530483 2.609417 12 C 2.454022 3.654231 4.855292 5.770964 3.910624 13 C 3.761472 4.784636 6.085830 6.912627 4.779086 14 C 4.926265 6.013081 7.281417 8.135074 6.037009 15 C 6.166782 7.164533 8.481030 9.279474 7.055129 16 C 6.481019 7.320406 8.680267 9.388504 7.053109 17 C 5.670284 6.374686 7.732516 8.379013 6.033104 18 C 4.292831 5.053090 6.398984 7.097100 4.813605 19 H 3.903749 4.483983 5.792068 6.422761 4.186724 20 H 6.275402 6.823573 8.161059 8.715924 6.370429 21 H 7.544497 8.342226 9.709533 10.385443 8.018366 22 H 7.038848 8.076960 9.368850 10.187927 8.002520 23 N 5.202754 6.387233 7.526210 8.442866 6.584317 24 O 6.402077 7.600965 8.721135 9.646070 7.799067 25 O 4.475410 5.665498 6.688995 7.625993 5.990157 26 H 2.700727 4.061971 5.070743 6.077858 4.552249 27 H 2.050189 2.492091 3.872151 4.535825 2.252551 28 H 2.174962 3.411963 3.882822 4.963348 4.315782 29 H 3.394740 3.860055 3.398763 4.300200 4.945922 30 H 6.001594 5.272568 3.899645 3.640666 5.959028 31 H 5.109262 4.164025 2.841124 2.367297 4.687635 32 H 5.105394 4.156470 2.834555 2.358697 4.678252 11 12 13 14 15 11 N 0.000000 12 C 1.305873 0.000000 13 C 2.406906 1.448779 0.000000 14 C 3.640930 2.514706 1.410422 0.000000 15 C 4.814397 3.782700 2.444690 1.381492 0.000000 16 C 5.081367 4.267296 2.819791 2.395796 1.391468 17 C 4.302126 3.751934 2.435275 2.764785 2.408382 18 C 2.938152 2.472571 1.406832 2.399140 2.782378 19 H 2.715688 2.681651 2.157554 3.387239 3.863590 20 H 4.971963 4.609833 3.409757 3.847152 3.390999 21 H 6.142496 5.349494 3.902060 3.375920 2.145444 22 H 5.727697 4.636311 3.408602 2.122809 1.081587 23 N 4.152334 2.982754 2.526685 1.485748 2.434846 24 O 5.366308 4.170887 3.587096 2.308649 2.671749 25 O 3.668793 2.663061 2.824534 2.340336 3.533840 26 H 2.041127 1.076995 2.203168 2.848521 4.193128 27 H 1.018539 1.982905 2.547734 3.828396 4.813885 28 H 2.745730 2.775101 4.173812 4.970396 6.313634 29 H 4.608808 5.074465 6.514254 7.385502 8.736997 30 H 7.394979 8.399131 9.759884 10.865691 12.151148 31 H 6.421634 7.545560 8.803726 10.030243 11.233392 32 H 6.414851 7.521597 8.807343 9.906733 11.151714 16 17 18 19 20 16 C 0.000000 17 C 1.391931 0.000000 18 C 2.408898 1.386076 0.000000 19 H 3.382753 2.134379 1.084667 0.000000 20 H 2.150429 1.082538 2.138439 2.446904 0.000000 21 H 1.082276 2.152586 3.391039 4.275786 2.483988 22 H 2.167265 3.401459 3.863490 4.944751 4.303391 23 N 3.725649 4.247550 3.783146 4.674466 5.329988 24 O 4.061533 4.895346 4.704248 5.672567 5.952003 25 O 4.710435 4.977974 4.213868 4.918236 6.042386 26 H 4.901315 4.571759 3.379753 3.634075 5.478947 27 H 4.860364 3.945479 2.669644 2.321036 4.484282 28 H 6.941918 6.419781 5.101679 4.981933 7.194090 29 H 9.312566 8.667378 7.300235 6.970451 9.340146 30 H 12.463859 11.545178 10.184998 9.558654 11.973567 31 H 11.374951 10.339546 9.021362 8.282904 10.653288 32 H 11.435875 10.529410 9.204276 8.615943 10.955892 21 22 23 24 25 21 H 0.000000 22 H 2.500671 0.000000 23 N 4.579112 2.583341 0.000000 24 O 4.700725 2.308707 1.219116 0.000000 25 O 5.643598 3.789503 1.234647 2.173951 0.000000 26 H 5.966972 4.892089 2.846255 3.951882 2.304608 27 H 5.866858 5.781189 4.565092 5.762214 4.233238 28 H 8.014303 7.006434 4.804351 5.833392 3.956263 29 H 10.390068 9.434499 7.149851 8.148613 6.164200 30 H 13.514459 12.973373 10.853367 11.968016 9.845160 31 H 12.390997 12.137501 10.246974 11.420849 9.364689 32 H 12.466748 11.974759 9.940581 11.085253 8.944441 26 27 28 29 30 26 H 0.000000 27 H 2.927208 0.000000 28 H 2.124147 3.741706 0.000000 29 H 4.559159 5.428301 2.454110 0.000000 30 H 8.295930 7.741670 6.459997 4.387027 0.000000 31 H 7.634356 6.615408 6.028290 4.445080 1.781660 32 H 7.574281 6.613106 6.027505 4.445854 1.781638 31 32 31 H 0.000000 32 H 1.793329 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.582879 -0.239284 0.346510 2 8 0 -5.569403 0.553011 -0.291022 3 6 0 -4.286311 0.218293 -0.151037 4 6 0 -3.356399 1.049210 -0.812731 5 6 0 -2.011697 0.796511 -0.737266 6 6 0 -1.547930 -0.301747 0.009909 7 6 0 -2.463601 -1.123921 0.669092 8 6 0 -3.821253 -0.877049 0.592605 9 1 0 -4.509086 -1.531317 1.108766 10 1 0 -2.112667 -1.972669 1.248427 11 7 0 -0.179199 -0.615350 0.140076 12 6 0 0.862459 0.034025 -0.305529 13 6 0 2.203556 -0.499436 -0.179671 14 6 0 3.340113 0.310562 0.023877 15 6 0 4.617851 -0.212152 0.075588 16 6 0 4.804636 -1.583027 -0.072724 17 6 0 3.706678 -2.412777 -0.281234 18 6 0 2.429251 -1.878398 -0.343077 19 1 0 1.600141 -2.526665 -0.605434 20 1 0 3.847720 -3.476665 -0.423143 21 1 0 5.803486 -1.997247 -0.027546 22 1 0 5.445192 0.461770 0.252130 23 7 0 3.217327 1.769292 0.277798 24 8 0 4.239102 2.429697 0.199789 25 8 0 2.104934 2.224863 0.559560 26 1 0 0.691276 0.987810 -0.775538 27 1 0 0.007005 -1.449492 0.694113 28 1 0 -1.324980 1.453459 -1.255003 29 1 0 -3.736775 1.889837 -1.379398 30 1 0 -7.525121 0.233384 0.087096 31 1 0 -6.565745 -1.263154 -0.032433 32 1 0 -6.451245 -0.232070 1.430367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9917203 0.1451010 0.1297014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1299.0393113756 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.74D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999955 0.009460 -0.000451 -0.000413 Ang= 1.09 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) = -876.404227658 A.U. after 16 cycles NFock= 16 Conv=0.56D-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 0.000238166 -0.000185596 0.000015835 2 8 -0.000415550 0.000404793 0.000088379 3 6 0.002674425 -0.000947255 0.000795400 4 6 -0.002817301 -0.000269739 -0.003098948 5 6 0.004877172 -0.001107593 0.002129367 6 6 -0.005278115 -0.000008618 -0.001984707 7 6 0.002583189 0.000228662 0.001252493 8 6 -0.002013245 0.000365166 -0.000805926 9 1 0.000175332 0.000072354 0.000561667 10 1 -0.000381926 0.000037024 0.000084962 11 7 -0.000028109 0.001800030 0.005359404 12 6 -0.000178836 -0.005303929 -0.004030123 13 6 0.004087756 0.000453762 0.002408344 14 6 -0.004378660 -0.002627353 0.000663187 15 6 0.001502719 0.000333352 -0.000892077 16 6 -0.000641558 0.000136502 -0.001305042 17 6 0.001589282 0.000056509 0.002060462 18 6 -0.003488445 0.000888288 -0.000824705 19 1 0.000080155 -0.001314169 0.000131168 20 1 0.000011624 -0.000146719 0.000003346 21 1 -0.000026800 -0.000001049 -0.000033373 22 1 0.000820147 0.000482023 -0.000673340 23 7 -0.001828918 -0.000199093 0.004281548 24 8 -0.002368908 -0.000227506 -0.004776917 25 8 0.006320903 0.003402740 -0.002203416 26 1 -0.000857814 0.001283600 0.000543795 27 1 -0.000132414 0.001783246 0.000077076 28 1 -0.000256080 0.000393555 -0.000245005 29 1 0.000681706 -0.000017689 0.000320536 30 1 -0.000109627 0.000058047 0.000054733 31 1 -0.000195487 0.000085687 0.000047189 32 1 -0.000244783 0.000090970 -0.000005312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320903 RMS 0.001962166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009858232 RMS 0.001901094 Search for a local minimum. Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.98D-04 DEPred=-7.05D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 2.3056D+00 1.1062D+00 Trust test= 9.90D-01 RLast= 3.69D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00249 0.00369 0.00373 0.00417 Eigenvalues --- 0.01265 0.01286 0.01338 0.01514 0.01566 Eigenvalues --- 0.01681 0.01738 0.01754 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01779 0.01862 Eigenvalues --- 0.02646 0.09359 0.09988 0.10381 0.13819 Eigenvalues --- 0.15129 0.15929 0.15984 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16131 0.16277 0.18768 0.19982 0.21989 Eigenvalues --- 0.22041 0.22349 0.22670 0.22948 0.23256 Eigenvalues --- 0.24429 0.24658 0.24881 0.25013 0.25879 Eigenvalues --- 0.26336 0.28637 0.30430 0.31525 0.32316 Eigenvalues --- 0.33845 0.34293 0.34707 0.34809 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34827 0.34840 0.35017 0.35881 0.37635 Eigenvalues --- 0.38269 0.38436 0.38726 0.40502 0.41320 Eigenvalues --- 0.41749 0.41774 0.41789 0.41865 0.42395 Eigenvalues --- 0.45925 0.61805 0.69690 0.84023 1.00627 RFO step: Lambda=-2.17416779D-03 EMin= 2.16147492D-03 Quartic linear search produced a step of 0.00566. Iteration 1 RMS(Cart)= 0.04553207 RMS(Int)= 0.00125607 Iteration 2 RMS(Cart)= 0.00169057 RMS(Int)= 0.00009680 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00009678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71313 -0.00012 -0.00002 -0.00539 -0.00541 2.70772 R2 2.05149 0.00009 -0.00000 -0.00094 -0.00095 2.05054 R3 2.06335 -0.00012 -0.00000 -0.00079 -0.00079 2.06257 R4 2.06329 -0.00013 -0.00000 -0.00089 -0.00089 2.06240 R5 2.51976 0.00055 -0.00002 -0.00044 -0.00046 2.51930 R6 2.66779 -0.00110 -0.00003 -0.01628 -0.01632 2.65147 R7 2.65172 -0.00112 -0.00001 -0.00937 -0.00938 2.64234 R8 2.58953 0.00186 -0.00002 0.00169 0.00166 2.59119 R9 2.04619 -0.00049 -0.00000 -0.00336 -0.00336 2.04283 R10 2.65876 -0.00321 -0.00002 -0.01846 -0.01848 2.64028 R11 2.04511 -0.00007 -0.00001 -0.00273 -0.00274 2.04237 R12 2.63814 -0.00083 -0.00003 -0.01039 -0.01041 2.62773 R13 2.66493 0.00076 -0.00000 0.00476 0.00476 2.66968 R14 2.61166 0.00095 -0.00002 -0.00249 -0.00251 2.60916 R15 2.05204 -0.00037 -0.00000 -0.00270 -0.00270 2.04933 R16 2.04196 -0.00054 -0.00001 -0.00617 -0.00618 2.03577 R17 2.46774 -0.00504 -0.00001 -0.01157 -0.01158 2.45617 R18 1.92476 -0.00090 -0.00003 -0.01416 -0.01419 1.91057 R19 2.73780 0.00091 0.00004 0.01731 0.01734 2.75514 R20 2.03523 0.00136 -0.00001 -0.00304 -0.00305 2.03218 R21 2.66531 -0.00427 -0.00004 -0.00182 -0.00185 2.66346 R22 2.65853 -0.00233 -0.00002 -0.01037 -0.01036 2.64817 R23 2.61064 0.00105 0.00001 0.00852 0.00851 2.61915 R24 2.80766 -0.00406 -0.00006 -0.02127 -0.02134 2.78632 R25 2.62949 0.00019 -0.00001 -0.00826 -0.00830 2.62119 R26 2.04390 -0.00073 -0.00001 -0.00660 -0.00661 2.03729 R27 2.63037 -0.00086 -0.00003 -0.01538 -0.01542 2.61495 R28 2.04520 -0.00004 -0.00000 -0.00171 -0.00171 2.04349 R29 2.61930 0.00149 -0.00001 -0.00364 -0.00362 2.61568 R30 2.04570 -0.00003 -0.00000 -0.00093 -0.00093 2.04477 R31 2.04972 -0.00060 -0.00001 -0.00664 -0.00665 2.04307 R32 2.30379 -0.00506 -0.00001 -0.01493 -0.01493 2.28886 R33 2.33314 -0.00522 0.00005 0.00784 0.00789 2.34104 A1 1.84035 -0.00026 -0.00006 -0.02102 -0.02110 1.81925 A2 1.93081 0.00003 0.00001 0.00328 0.00325 1.93406 A3 1.93056 0.00013 0.00001 0.00449 0.00446 1.93502 A4 1.91661 -0.00004 0.00001 0.00190 0.00187 1.91849 A5 1.91662 -0.00008 0.00001 0.00134 0.00132 1.91795 A6 1.92711 0.00020 0.00002 0.00875 0.00872 1.93583 A7 2.08762 0.00128 -0.00000 0.00314 0.00314 2.09076 A8 2.02294 -0.00176 -0.00005 -0.02451 -0.02455 1.99839 A9 2.17791 0.00123 0.00003 0.01408 0.01411 2.19202 A10 2.08234 0.00053 0.00001 0.01043 0.01044 2.09277 A11 2.10835 -0.00001 -0.00001 -0.00353 -0.00355 2.10480 A12 2.06104 0.00058 0.00001 0.01164 0.01166 2.07270 A13 2.11380 -0.00058 -0.00000 -0.00811 -0.00811 2.10569 A14 2.09054 -0.00102 -0.00000 -0.00846 -0.00847 2.08207 A15 2.07646 0.00011 -0.00001 -0.00383 -0.00385 2.07261 A16 2.11618 0.00091 0.00001 0.01232 0.01232 2.12850 A17 2.08779 0.00165 0.00001 0.01513 0.01515 2.10294 A18 2.14425 -0.00070 0.00001 -0.00197 -0.00197 2.14228 A19 2.05111 -0.00095 -0.00002 -0.01314 -0.01317 2.03795 A20 2.10947 -0.00059 -0.00001 -0.00794 -0.00794 2.10153 A21 2.09469 0.00038 0.00000 0.00484 0.00483 2.09952 A22 2.07901 0.00021 0.00001 0.00308 0.00307 2.08208 A23 2.08787 -0.00056 -0.00000 -0.00564 -0.00564 2.08223 A24 2.11159 0.00053 0.00001 0.00717 0.00718 2.11877 A25 2.08372 0.00003 -0.00001 -0.00153 -0.00153 2.08219 A26 2.25509 0.00142 0.00005 0.01598 0.01600 2.27109 A27 1.99299 -0.00062 0.00002 -0.00733 -0.00735 1.98564 A28 2.03424 -0.00080 -0.00007 -0.00807 -0.00817 2.02607 A29 2.12426 0.00127 -0.00010 0.00547 0.00478 2.12905 A30 2.05162 -0.00054 0.00001 -0.00137 -0.00196 2.04967 A31 2.10730 -0.00073 0.00009 -0.00418 -0.00467 2.10262 A32 2.14958 -0.00522 0.00003 0.00482 0.00472 2.15431 A33 2.09363 0.00264 -0.00005 -0.01299 -0.01318 2.08045 A34 2.03801 0.00260 0.00003 0.00954 0.00958 2.04759 A35 2.13343 -0.00037 0.00001 -0.01259 -0.01257 2.12086 A36 2.11990 -0.00948 -0.00011 -0.01187 -0.01201 2.10789 A37 2.02810 0.00986 0.00009 0.02509 0.02515 2.05324 A38 2.08626 -0.00098 -0.00003 0.00044 0.00039 2.08665 A39 2.06899 0.00140 0.00002 0.01114 0.01115 2.08014 A40 2.12772 -0.00042 0.00001 -0.01145 -0.01144 2.11628 A41 2.09136 0.00051 0.00001 0.00589 0.00591 2.09727 A42 2.09036 -0.00024 0.00001 -0.00016 -0.00017 2.09020 A43 2.10145 -0.00027 -0.00002 -0.00572 -0.00576 2.09570 A44 2.09883 -0.00033 0.00002 -0.00032 -0.00029 2.09854 A45 2.09753 0.00014 -0.00002 -0.00162 -0.00173 2.09580 A46 2.08647 0.00020 -0.00000 0.00245 0.00235 2.08881 A47 2.11831 -0.00143 -0.00004 -0.00287 -0.00297 2.11534 A48 2.08437 0.00064 -0.00003 0.00539 0.00514 2.08950 A49 2.07698 0.00083 0.00006 0.00022 0.00004 2.07702 A50 2.03942 0.00672 0.00003 0.01862 0.01850 2.05791 A51 2.06660 -0.00954 -0.00009 -0.03735 -0.03759 2.02902 A52 2.17713 0.00283 0.00006 0.01899 0.01890 2.19602 D1 3.13848 0.00003 -0.00003 0.01119 0.01115 -3.13356 D2 -1.07355 -0.00016 -0.00005 0.00297 0.00290 -1.07064 D3 1.06744 0.00021 -0.00002 0.01944 0.01944 1.08687 D4 3.13958 0.00004 -0.00007 0.03072 0.03065 -3.11295 D5 -0.00235 0.00014 -0.00007 0.03327 0.03319 0.03085 D6 -3.14055 0.00001 0.00001 0.00106 0.00105 -3.13950 D7 0.00161 -0.00004 0.00002 0.00122 0.00122 0.00283 D8 0.00136 -0.00008 0.00001 -0.00134 -0.00134 0.00002 D9 -3.13967 -0.00013 0.00002 -0.00118 -0.00116 -3.14083 D10 -3.13841 -0.00010 0.00001 -0.00113 -0.00115 -3.13957 D11 0.00165 -0.00008 0.00001 0.00133 0.00133 0.00298 D12 0.00283 0.00000 0.00001 0.00149 0.00151 0.00434 D13 -3.14029 0.00002 0.00001 0.00395 0.00399 -3.13630 D14 -0.00227 0.00002 0.00001 0.00315 0.00312 0.00085 D15 -3.14016 -0.00011 0.00001 -0.00422 -0.00420 3.13883 D16 3.13874 0.00007 -0.00000 0.00299 0.00295 -3.14149 D17 0.00085 -0.00006 -0.00000 -0.00438 -0.00437 -0.00352 D18 -0.00097 0.00011 -0.00004 -0.00512 -0.00516 -0.00613 D19 -3.13258 0.00006 -0.00001 -0.00767 -0.00770 -3.14028 D20 3.13683 0.00025 -0.00004 0.00239 0.00237 3.13920 D21 0.00522 0.00019 -0.00001 -0.00016 -0.00016 0.00505 D22 0.00522 -0.00019 0.00005 0.00533 0.00540 0.01062 D23 -3.14045 0.00001 -0.00000 -0.00134 -0.00132 3.14141 D24 3.13736 -0.00014 0.00003 0.00780 0.00784 -3.13798 D25 -0.00831 0.00006 -0.00002 0.00113 0.00112 -0.00720 D26 0.06826 0.00016 0.00032 0.06625 0.06656 0.13482 D27 -3.12000 0.00036 0.00030 0.08152 0.08181 -3.03819 D28 -3.06355 0.00009 0.00034 0.06360 0.06396 -2.99959 D29 0.03137 0.00029 0.00032 0.07887 0.07921 0.11058 D30 -0.00612 0.00014 -0.00004 -0.00348 -0.00350 -0.00962 D31 3.13698 0.00012 -0.00004 -0.00591 -0.00594 3.13104 D32 3.13951 -0.00006 0.00001 0.00313 0.00316 -3.14051 D33 -0.00057 -0.00008 0.00001 0.00070 0.00072 0.00014 D34 -3.04440 -0.00057 0.00028 0.01285 0.01314 -3.03126 D35 0.09578 -0.00106 0.00006 -0.05051 -0.05046 0.04531 D36 0.14479 -0.00078 0.00030 -0.00276 -0.00244 0.14235 D37 -2.99822 -0.00127 0.00009 -0.06611 -0.06604 -3.06426 D38 -2.55118 -0.00062 0.00062 -0.07765 -0.07704 -2.62823 D39 0.65997 -0.00106 0.00069 -0.10210 -0.10133 0.55864 D40 0.59187 -0.00012 0.00084 -0.01230 -0.01154 0.58032 D41 -2.48016 -0.00055 0.00091 -0.03675 -0.03583 -2.51599 D42 -3.08475 -0.00048 0.00010 -0.01365 -0.01377 -3.09852 D43 0.12306 -0.00098 0.00021 -0.02642 -0.02625 0.09680 D44 -0.01066 -0.00004 0.00003 0.00924 0.00925 -0.00141 D45 -3.08604 -0.00054 0.00014 -0.00353 -0.00323 -3.08927 D46 3.09667 0.00003 -0.00006 0.01583 0.01571 3.11238 D47 0.04614 -0.00049 0.00003 -0.01953 -0.01961 0.02653 D48 0.02029 -0.00007 0.00000 -0.00698 -0.00699 0.01331 D49 -3.03024 -0.00059 0.00009 -0.04233 -0.04230 -3.07254 D50 -0.00334 0.00011 -0.00003 -0.00535 -0.00538 -0.00872 D51 -3.12291 0.00002 0.00001 -0.01157 -0.01159 -3.13450 D52 3.07531 -0.00009 -0.00014 0.00555 0.00545 3.08076 D53 -0.04426 -0.00018 -0.00010 -0.00067 -0.00076 -0.04502 D54 -2.91466 0.00014 0.00049 -0.06671 -0.06619 -2.98086 D55 0.23596 -0.00096 0.00045 -0.09753 -0.09705 0.13892 D56 0.28934 -0.00001 0.00059 -0.07747 -0.07691 0.21244 D57 -2.84321 -0.00112 0.00056 -0.10829 -0.10776 -2.95097 D58 0.00825 -0.00010 0.00001 -0.00112 -0.00106 0.00719 D59 -3.13588 -0.00001 0.00004 0.00705 0.00712 -3.12876 D60 3.12706 0.00003 -0.00003 0.00561 0.00558 3.13263 D61 -0.01707 0.00011 -0.00001 0.01378 0.01376 -0.00331 D62 0.00127 -0.00001 0.00002 0.00326 0.00327 0.00454 D63 3.11369 0.00026 0.00001 0.02358 0.02352 3.13721 D64 -3.13777 -0.00009 -0.00001 -0.00497 -0.00495 3.14047 D65 -0.02535 0.00018 -0.00002 0.01535 0.01531 -0.01004 D66 -0.01606 0.00012 -0.00002 0.00102 0.00097 -0.01509 D67 3.03485 0.00062 -0.00012 0.03650 0.03630 3.07115 D68 -3.12866 -0.00015 -0.00002 -0.01910 -0.01913 3.13539 D69 -0.07775 0.00035 -0.00011 0.01638 0.01619 -0.06156 Item Value Threshold Converged? Maximum Force 0.009858 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.222675 0.001800 NO RMS Displacement 0.045432 0.001200 NO Predicted change in Energy=-1.192349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272373 -0.142225 0.054859 2 8 0 0.325729 0.348092 1.400165 3 6 0 1.440045 0.197468 2.116349 4 6 0 1.358198 0.685295 3.429364 5 6 0 2.433813 0.596600 4.275163 6 6 0 3.618164 0.014533 3.816238 7 6 0 3.705969 -0.477151 2.518499 8 6 0 2.627076 -0.385209 1.661828 9 1 0 2.717943 -0.763133 0.657109 10 1 0 4.626864 -0.928172 2.165532 11 7 0 4.769071 -0.115604 4.625123 12 6 0 4.932154 0.117111 5.893426 13 6 0 6.242828 0.050617 6.528525 14 6 0 6.433826 -0.299546 7.880350 15 6 0 7.694076 -0.301473 8.457187 16 6 0 8.798397 0.038098 7.689633 17 6 0 8.640563 0.384569 6.359268 18 6 0 7.379999 0.399717 5.787743 19 1 0 7.271593 0.736611 4.766162 20 1 0 9.502517 0.653158 5.762848 21 1 0 9.784542 0.026130 8.133179 22 1 0 7.797694 -0.582084 9.492944 23 7 0 5.300028 -0.742718 8.712292 24 8 0 5.484970 -0.867237 9.902808 25 8 0 4.227775 -0.931952 8.121404 26 1 0 4.068475 0.423678 6.456029 27 1 0 5.576944 -0.468977 4.130502 28 1 0 2.338748 0.984275 5.279527 29 1 0 0.431306 1.131532 3.761545 30 1 0 -0.725294 0.116886 -0.284203 31 1 0 1.017801 0.354451 -0.568792 32 1 0 0.403200 -1.225454 0.030395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432866 0.000000 3 C 2.393448 1.333157 0.000000 4 C 3.640205 2.301597 1.403098 0.000000 5 C 4.798818 3.573708 2.409846 1.371200 0.000000 6 C 5.036553 4.097414 2.768987 2.388941 1.397176 7 C 4.239255 3.654821 2.398176 2.773624 2.420163 8 C 2.861122 2.429485 1.398265 2.424915 2.798360 9 H 2.594041 2.740373 2.164523 3.410609 3.875553 10 H 4.902473 4.551307 3.380133 3.858073 3.403666 11 N 6.411577 5.509869 4.180237 3.702072 2.466402 12 C 7.474602 6.439091 5.144666 4.378081 3.015028 13 C 8.808625 7.835856 6.523464 5.819555 4.459185 14 C 9.961253 8.928667 7.642551 6.822257 5.458989 15 C 11.211876 10.223309 8.920094 8.148378 6.779840 16 C 11.446195 10.556496 9.232131 8.597983 7.244202 17 C 10.490458 9.681452 8.359715 7.855420 6.550740 18 C 9.147569 8.307601 6.985921 6.473453 5.176042 19 H 8.482795 7.728254 6.427996 6.062829 4.864647 20 H 10.881605 10.165604 8.860477 8.472078 7.223778 21 H 12.480744 11.614916 10.288937 9.672830 8.321234 22 H 12.078965 11.053894 9.769420 8.935344 7.575339 23 N 10.029410 8.910709 7.699993 6.744374 5.449503 24 O 11.165971 10.019468 8.838776 7.832373 6.566793 25 O 9.018760 7.876518 6.716228 5.732818 4.510914 26 H 7.463619 6.290916 5.078645 4.071209 2.730970 27 H 6.697471 5.974747 4.649183 4.429646 3.321996 28 H 5.730276 4.416608 3.381187 2.115176 1.080776 29 H 3.922657 2.490189 2.143991 1.081017 2.135413 30 H 1.085100 1.998800 3.233858 4.295883 5.567576 31 H 1.091463 2.087054 2.722667 4.026237 5.052487 32 H 1.091375 2.087658 2.729645 4.014471 5.045922 6 7 8 9 10 6 C 0.000000 7 C 1.390536 0.000000 8 C 2.404898 1.380706 0.000000 9 H 3.375686 2.126676 1.077285 0.000000 10 H 2.151976 1.084459 2.132529 2.438555 0.000000 11 N 1.412734 2.387209 3.666326 4.513485 2.594239 12 C 2.460041 3.639617 4.844804 5.752962 3.883685 13 C 3.774475 4.774359 6.078515 6.896414 4.754480 14 C 4.954150 6.018488 7.291687 8.136210 6.026561 15 C 6.184766 7.155689 8.476934 9.263705 7.027480 16 C 6.468273 7.275915 8.637061 9.331146 6.989354 17 C 5.641668 6.312234 7.669454 8.301160 5.951512 18 C 4.264575 4.995533 6.342678 7.029252 4.739563 19 H 3.843344 4.386215 5.697973 6.314211 4.065633 20 H 6.230789 6.738202 8.072686 8.608419 6.262050 21 H 7.527306 8.290174 9.657997 10.317527 7.945134 22 H 7.074562 8.086787 9.386183 10.193558 7.991553 23 N 5.231964 6.401143 7.548611 8.458933 6.583891 24 O 6.427193 7.605592 8.735769 9.651436 7.784954 25 O 4.449934 5.645501 6.677372 7.617335 5.969230 26 H 2.708998 4.055496 5.071123 6.071237 4.532953 27 H 2.041902 2.469650 3.847479 4.508311 2.230386 28 H 2.172215 3.410035 3.878964 4.956205 4.311600 29 H 3.377386 3.854405 3.395691 4.296043 4.938860 30 H 5.974088 5.276752 3.908647 3.676464 5.978206 31 H 5.109395 4.177221 2.848250 2.375356 4.706058 32 H 5.119196 4.202249 2.883264 2.442242 4.741995 11 12 13 14 15 11 N 0.000000 12 C 1.299748 0.000000 13 C 2.412991 1.457957 0.000000 14 C 3.660840 2.525171 1.409442 0.000000 15 C 4.824408 3.791609 2.439226 1.385992 0.000000 16 C 5.064614 4.263853 2.807002 2.396158 1.387073 17 C 4.271520 3.747111 2.426789 2.766116 2.401615 18 C 2.904167 2.466369 1.401351 2.400670 2.777812 19 H 2.647409 2.669734 2.152875 3.387277 3.857432 20 H 4.928582 4.603543 3.402188 3.848159 3.382490 21 H 6.122213 5.345132 3.888348 3.375987 2.140643 22 H 5.752030 4.653679 3.406714 2.130827 1.078088 23 N 4.168950 2.969957 2.507407 1.474457 2.447701 24 O 5.378794 4.165296 3.578071 2.304980 2.700011 25 O 3.630897 2.561361 2.750118 2.307532 3.539138 26 H 2.033194 1.075382 2.207315 2.854230 4.204219 27 H 1.011030 1.966508 2.542419 3.850236 4.819804 28 H 2.746716 2.802606 4.203993 5.018181 6.358475 29 H 4.595359 5.082479 6.526740 7.419082 8.766435 30 H 7.371810 8.376743 9.745377 10.866754 12.143835 31 H 6.424152 7.559018 8.818454 10.057288 11.245941 32 H 6.434603 7.529212 8.829230 9.942211 11.181299 16 17 18 19 20 16 C 0.000000 17 C 1.383772 0.000000 18 C 2.399960 1.384158 0.000000 19 H 3.371311 2.129789 1.081147 0.000000 20 H 2.141631 1.082045 2.137740 2.444866 0.000000 21 H 1.081368 2.141011 3.379714 4.261045 2.468030 22 H 2.153593 3.385967 3.855764 4.935404 4.283207 23 N 3.727477 4.238711 3.766221 4.652680 5.320583 24 O 4.086144 4.907287 4.704260 5.670051 5.965865 25 O 4.692335 4.930624 4.141960 4.827689 5.991516 26 H 4.903327 4.573279 3.378368 3.635043 5.482879 27 H 4.827245 3.883517 2.598477 2.174704 4.397028 28 H 6.959233 6.421710 5.100412 4.965666 7.187685 29 H 9.307722 8.642802 7.274982 6.924936 9.301662 30 H 12.421311 11.485933 10.131352 9.478420 11.893802 31 H 11.350742 10.300749 8.993617 8.229076 10.591000 32 H 11.434152 10.511944 9.190427 8.570414 10.917314 21 22 23 24 25 21 H 0.000000 22 H 2.483233 0.000000 23 N 4.586650 2.621747 0.000000 24 O 4.734554 2.366008 1.211213 0.000000 25 O 5.638769 3.840294 1.238824 2.181313 0.000000 26 H 5.970284 4.913399 2.822752 3.943755 2.153273 27 H 5.828416 5.805197 4.598306 5.786760 4.238149 28 H 8.031265 7.071525 4.851347 5.890801 3.913645 29 H 10.383454 9.489420 7.192160 8.200592 6.138364 30 H 13.465408 12.989323 10.861876 11.971260 9.812603 31 H 12.356692 12.168919 10.280067 11.450001 9.352982 32 H 12.459179 12.026317 9.979344 11.109331 8.954214 26 27 28 29 30 26 H 0.000000 27 H 2.912111 0.000000 28 H 2.165729 3.730699 0.000000 29 H 4.581517 5.401421 2.442189 0.000000 30 H 8.276779 7.716934 6.410601 4.328430 0.000000 31 H 7.658950 6.599029 6.028633 4.438428 1.782080 32 H 7.579093 6.644604 6.015200 4.413349 1.781670 31 32 31 H 0.000000 32 H 1.798015 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.579694 -0.226656 0.356511 2 8 0 -5.558453 0.543438 -0.289343 3 6 0 -4.278239 0.202088 -0.141562 4 6 0 -3.370664 1.052136 -0.791493 5 6 0 -2.021716 0.815582 -0.723874 6 6 0 -1.556095 -0.284856 0.000234 7 6 0 -2.448144 -1.128832 0.652572 8 6 0 -3.807524 -0.897387 0.582818 9 1 0 -4.483093 -1.568225 1.086928 10 1 0 -2.083269 -1.982173 1.213579 11 7 0 -0.183152 -0.595801 0.119227 12 6 0 0.863711 0.078202 -0.253794 13 6 0 2.210055 -0.474016 -0.164069 14 6 0 3.361518 0.314902 0.031553 15 6 0 4.628259 -0.246790 0.060619 16 6 0 4.772694 -1.617454 -0.095552 17 6 0 3.659409 -2.416547 -0.287576 18 6 0 2.395895 -1.852996 -0.330399 19 1 0 1.546614 -2.486010 -0.546951 20 1 0 3.774002 -3.485135 -0.413307 21 1 0 5.758490 -2.060630 -0.061499 22 1 0 5.482679 0.391203 0.219375 23 7 0 3.249884 1.763975 0.280050 24 8 0 4.267578 2.420682 0.271713 25 8 0 2.105017 2.203124 0.456440 26 1 0 0.699352 1.045890 -0.693124 27 1 0 -0.003063 -1.471039 0.592204 28 1 0 -1.349591 1.487956 -1.237913 29 1 0 -3.754861 1.897040 -1.345685 30 1 0 -7.505043 0.258877 0.064230 31 1 0 -6.571958 -1.258014 -0.000605 32 1 0 -6.467302 -0.189171 1.441435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0007819 0.1454113 0.1298879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1302.0718278647 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.64D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001784 -0.000337 0.001176 Ang= -0.25 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) = -876.403940757 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0037 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 -0.002074169 0.001391941 -0.000066948 2 8 0.000520586 -0.001214863 -0.001950640 3 6 -0.003612001 0.000755754 -0.000640280 4 6 0.000963107 0.000810713 0.004336649 5 6 -0.001293125 0.001308294 0.002032525 6 6 0.003210781 -0.001311650 0.003097742 7 6 0.001193621 0.000726665 -0.002127304 8 6 -0.000418813 -0.000725955 -0.001443821 9 1 -0.000481781 -0.000812632 -0.001878211 10 1 0.000229075 -0.000418822 -0.000043682 11 7 -0.001414584 -0.000048100 0.003337006 12 6 0.001909959 0.004057781 0.001370595 13 6 -0.003228716 -0.001032981 -0.002323207 14 6 0.003284116 -0.000946479 -0.000281351 15 6 -0.004491076 0.000252753 -0.000599811 16 6 0.003002867 -0.000624701 0.002886052 17 6 0.002530027 0.000808026 -0.004088091 18 6 -0.001093095 -0.000405657 -0.000061691 19 1 0.000092054 0.000901523 -0.001388292 20 1 0.000120634 0.000616632 -0.000276259 21 1 0.000447865 0.000066762 0.000786393 22 1 -0.000401584 -0.000874975 0.001888832 23 7 -0.004226720 0.004628626 -0.007794562 24 8 -0.002269816 -0.002344408 0.001991300 25 8 0.004151868 -0.003118737 0.008005748 26 1 -0.001146398 0.000649308 0.000520781 27 1 0.003879916 -0.002525922 -0.003219046 28 1 0.000844647 0.000366297 0.001000418 29 1 -0.000694933 0.000226775 -0.000522511 30 1 -0.000162702 -0.000778097 -0.002354032 31 1 0.000092656 -0.000261496 -0.000258962 32 1 0.000535734 -0.000122374 0.000064659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005748 RMS 0.002221688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006970848 RMS 0.001912527 Search for a local minimum. Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 2.87D-04 DEPred=-1.19D-03 R=-2.41D-01 Trust test=-2.41D-01 RLast= 3.11D-01 DXMaxT set to 6.85D-01 ITU= -1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00251 0.00369 0.00374 0.00574 Eigenvalues --- 0.01287 0.01296 0.01330 0.01516 0.01660 Eigenvalues --- 0.01688 0.01727 0.01751 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01803 0.01983 Eigenvalues --- 0.02576 0.09764 0.10500 0.10541 0.14473 Eigenvalues --- 0.15888 0.15914 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16049 Eigenvalues --- 0.16267 0.16303 0.19660 0.21642 0.22010 Eigenvalues --- 0.22059 0.22569 0.22797 0.22943 0.24346 Eigenvalues --- 0.24522 0.24845 0.24948 0.25806 0.26096 Eigenvalues --- 0.26481 0.28623 0.30381 0.31492 0.32365 Eigenvalues --- 0.34023 0.34706 0.34785 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34837 0.34930 0.35130 0.37579 0.38218 Eigenvalues --- 0.38364 0.38638 0.39158 0.40684 0.41353 Eigenvalues --- 0.41744 0.41785 0.41789 0.41926 0.43076 Eigenvalues --- 0.47499 0.61383 0.68567 0.78713 0.96536 RFO step: Lambda=-6.23389535D-04 EMin= 2.13840914D-03 Quartic linear search produced a step of -0.55130. Iteration 1 RMS(Cart)= 0.11249617 RMS(Int)= 0.00267831 Iteration 2 RMS(Cart)= 0.00682695 RMS(Int)= 0.00003863 Iteration 3 RMS(Cart)= 0.00001639 RMS(Int)= 0.00003808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70772 0.00244 0.00298 0.00263 0.00561 2.71333 R2 2.05054 0.00070 0.00052 0.00090 0.00143 2.05197 R3 2.06257 0.00009 0.00043 -0.00021 0.00022 2.06279 R4 2.06240 0.00018 0.00049 -0.00014 0.00035 2.06275 R5 2.51930 0.00325 0.00025 0.00708 0.00733 2.52664 R6 2.65147 0.00605 0.00900 0.00165 0.01066 2.66213 R7 2.64234 0.00232 0.00517 -0.00116 0.00403 2.64636 R8 2.59119 0.00347 -0.00092 0.00674 0.00582 2.59702 R9 2.04283 0.00053 0.00185 -0.00065 0.00121 2.04403 R10 2.64028 0.00339 0.01019 -0.00382 0.00636 2.64664 R11 2.04237 0.00099 0.00151 0.00063 0.00214 2.04451 R12 2.62773 0.00421 0.00574 0.00140 0.00714 2.63487 R13 2.66968 0.00136 -0.00262 0.00671 0.00408 2.67377 R14 2.60916 0.00358 0.00138 0.00468 0.00607 2.61522 R15 2.04933 0.00038 0.00149 -0.00057 0.00092 2.05025 R16 2.03577 0.00200 0.00341 0.00085 0.00426 2.04004 R17 2.45617 0.00093 0.00638 -0.00588 0.00050 2.45667 R18 1.91057 0.00556 0.00782 0.00389 0.01171 1.92228 R19 2.75514 -0.00232 -0.00956 0.00314 -0.00642 2.74872 R20 2.03218 0.00138 0.00168 0.00295 0.00463 2.03681 R21 2.66346 0.00229 0.00102 -0.00359 -0.00257 2.66089 R22 2.64817 0.00243 0.00571 -0.00360 0.00210 2.65027 R23 2.61915 -0.00168 -0.00469 -0.00033 -0.00501 2.61414 R24 2.78632 0.00330 0.01176 -0.00959 0.00218 2.78850 R25 2.62119 0.00316 0.00458 0.00210 0.00669 2.62788 R26 2.03729 0.00200 0.00365 0.00108 0.00473 2.04202 R27 2.61495 0.00498 0.00850 0.00168 0.01018 2.62513 R28 2.04349 0.00073 0.00095 0.00058 0.00152 2.04501 R29 2.61568 0.00302 0.00200 0.00595 0.00793 2.62361 R30 2.04477 0.00040 0.00051 0.00034 0.00086 2.04562 R31 2.04307 0.00158 0.00367 0.00021 0.00388 2.04695 R32 2.28886 0.00185 0.00823 -0.00499 0.00324 2.29210 R33 2.34104 -0.00694 -0.00435 -0.00866 -0.01301 2.32803 A1 1.81925 0.00399 0.01163 0.00705 0.01868 1.83793 A2 1.93406 -0.00021 -0.00179 -0.00086 -0.00266 1.93140 A3 1.93502 -0.00096 -0.00246 -0.00243 -0.00490 1.93012 A4 1.91849 -0.00109 -0.00103 -0.00129 -0.00233 1.91615 A5 1.91795 -0.00077 -0.00073 -0.00062 -0.00134 1.91660 A6 1.93583 -0.00074 -0.00481 -0.00141 -0.00622 1.92961 A7 2.09076 -0.00025 -0.00173 -0.00033 -0.00205 2.08870 A8 1.99839 0.00533 0.01353 0.00231 0.01584 2.01423 A9 2.19202 -0.00378 -0.00778 -0.00362 -0.01141 2.18061 A10 2.09277 -0.00155 -0.00575 0.00129 -0.00446 2.08831 A11 2.10480 0.00085 0.00196 0.00047 0.00242 2.10721 A12 2.07270 -0.00115 -0.00643 0.00198 -0.00445 2.06825 A13 2.10569 0.00030 0.00447 -0.00244 0.00203 2.10772 A14 2.08207 0.00022 0.00467 -0.00338 0.00127 2.08333 A15 2.07261 0.00080 0.00212 0.00123 0.00337 2.07598 A16 2.12850 -0.00102 -0.00679 0.00213 -0.00465 2.12386 A17 2.10294 -0.00120 -0.00835 0.00425 -0.00413 2.09881 A18 2.14228 -0.00125 0.00108 -0.00425 -0.00315 2.13913 A19 2.03795 0.00245 0.00726 0.00002 0.00729 2.04524 A20 2.10153 0.00103 0.00438 -0.00127 0.00303 2.10456 A21 2.09952 -0.00050 -0.00266 0.00113 -0.00158 2.09794 A22 2.08208 -0.00052 -0.00169 0.00030 -0.00144 2.08064 A23 2.08223 0.00065 0.00311 -0.00123 0.00188 2.08411 A24 2.11877 -0.00092 -0.00396 0.00012 -0.00384 2.11493 A25 2.08219 0.00027 0.00085 0.00112 0.00196 2.08415 A26 2.27109 -0.00297 -0.00882 0.00052 -0.00830 2.26279 A27 1.98564 0.00077 0.00405 0.00068 0.00474 1.99038 A28 2.02607 0.00219 0.00451 -0.00125 0.00326 2.02933 A29 2.12905 0.00047 -0.00264 -0.00352 -0.00595 2.12309 A30 2.04967 -0.00032 0.00108 0.00056 0.00185 2.05152 A31 2.10262 -0.00009 0.00258 0.00259 0.00537 2.10800 A32 2.15431 -0.00024 -0.00260 -0.00379 -0.00634 2.14797 A33 2.08045 0.00029 0.00727 -0.00322 0.00410 2.08455 A34 2.04759 -0.00006 -0.00528 0.00716 0.00186 2.04945 A35 2.12086 0.00045 0.00693 -0.00186 0.00506 2.12592 A36 2.10789 0.00406 0.00662 -0.00969 -0.00305 2.10484 A37 2.05324 -0.00452 -0.01386 0.01171 -0.00214 2.05111 A38 2.08665 0.00126 -0.00022 -0.00114 -0.00136 2.08529 A39 2.08014 -0.00127 -0.00615 0.00314 -0.00301 2.07713 A40 2.11628 0.00001 0.00631 -0.00200 0.00431 2.12060 A41 2.09727 -0.00085 -0.00326 0.00157 -0.00169 2.09558 A42 2.09020 -0.00007 0.00009 -0.00144 -0.00135 2.08885 A43 2.09570 0.00093 0.00317 -0.00013 0.00305 2.09874 A44 2.09854 -0.00119 0.00016 -0.00104 -0.00089 2.09765 A45 2.09580 0.00084 0.00095 0.00053 0.00152 2.09732 A46 2.08881 0.00035 -0.00129 0.00054 -0.00072 2.08810 A47 2.11534 0.00039 0.00164 -0.00461 -0.00294 2.11240 A48 2.08950 0.00010 -0.00283 0.00018 -0.00255 2.08695 A49 2.07702 -0.00052 -0.00002 0.00489 0.00498 2.08200 A50 2.05791 0.00007 -0.01020 0.01399 0.00377 2.06169 A51 2.02902 0.00697 0.02072 -0.00835 0.01236 2.04137 A52 2.19602 -0.00694 -0.01042 -0.00546 -0.01590 2.18012 D1 -3.13356 -0.00018 -0.00615 -0.01128 -0.01744 3.13219 D2 -1.07064 0.00071 -0.00160 -0.00923 -0.01083 -1.08147 D3 1.08687 -0.00106 -0.01072 -0.01337 -0.02408 1.06280 D4 -3.11295 -0.00052 -0.01690 -0.03026 -0.04718 3.12306 D5 0.03085 -0.00041 -0.01830 -0.02212 -0.04041 -0.00956 D6 -3.13950 0.00005 -0.00058 0.00242 0.00190 -3.13760 D7 0.00283 -0.00004 -0.00067 -0.00151 -0.00214 0.00070 D8 0.00002 -0.00006 0.00074 -0.00522 -0.00449 -0.00447 D9 -3.14083 -0.00015 0.00064 -0.00916 -0.00853 3.13382 D10 -3.13957 -0.00015 0.00064 -0.00841 -0.00771 3.13591 D11 0.00298 -0.00022 -0.00073 -0.00893 -0.00961 -0.00663 D12 0.00434 -0.00005 -0.00083 0.00013 -0.00070 0.00364 D13 -3.13630 -0.00012 -0.00220 -0.00039 -0.00260 -3.13890 D14 0.00085 -0.00006 -0.00172 -0.00032 -0.00202 -0.00117 D15 3.13883 -0.00004 0.00232 -0.00603 -0.00374 3.13509 D16 -3.14149 0.00002 -0.00163 0.00370 0.00210 -3.13939 D17 -0.00352 0.00005 0.00241 -0.00202 0.00039 -0.00313 D18 -0.00613 0.00030 0.00285 0.01093 0.01377 0.00764 D19 -3.14028 0.00025 0.00424 0.00654 0.01079 -3.12949 D20 3.13920 0.00027 -0.00131 0.01684 0.01551 -3.12847 D21 0.00505 0.00022 0.00009 0.01245 0.01254 0.01759 D22 0.01062 -0.00040 -0.00298 -0.01614 -0.01913 -0.00851 D23 3.14141 0.00007 0.00073 0.00121 0.00194 -3.13983 D24 -3.13798 -0.00037 -0.00432 -0.01202 -0.01635 3.12885 D25 -0.00720 0.00011 -0.00062 0.00533 0.00472 -0.00248 D26 0.13482 0.00014 -0.03669 0.07992 0.04324 0.17806 D27 -3.03819 -0.00024 -0.04510 0.07797 0.03287 -3.00532 D28 -2.99959 0.00011 -0.03526 0.07567 0.04040 -2.95919 D29 0.11058 -0.00028 -0.04367 0.07371 0.03003 0.14061 D30 -0.00962 0.00027 0.00193 0.01047 0.01241 0.00279 D31 3.13104 0.00033 0.00327 0.01097 0.01427 -3.13787 D32 -3.14051 -0.00020 -0.00174 -0.00671 -0.00845 3.13422 D33 0.00014 -0.00014 -0.00040 -0.00621 -0.00659 -0.00645 D34 -3.03126 -0.00069 -0.00724 -0.01778 -0.02502 -3.05628 D35 0.04531 0.00038 0.02782 -0.02408 0.00374 0.04906 D36 0.14235 -0.00027 0.00134 -0.01582 -0.01448 0.12788 D37 -3.06426 0.00080 0.03641 -0.02212 0.01429 -3.04998 D38 -2.62823 0.00166 0.04247 0.08905 0.13156 -2.49667 D39 0.55864 0.00216 0.05586 0.08483 0.14066 0.69930 D40 0.58032 0.00057 0.00636 0.09562 0.10202 0.68235 D41 -2.51599 0.00107 0.01975 0.09140 0.11112 -2.40487 D42 -3.09852 0.00092 0.00759 0.00870 0.01639 -3.08213 D43 0.09680 0.00119 0.01447 0.00488 0.01936 0.11616 D44 -0.00141 0.00044 -0.00510 0.01261 0.00752 0.00611 D45 -3.08927 0.00071 0.00178 0.00879 0.01049 -3.07878 D46 3.11238 -0.00079 -0.00866 -0.00833 -0.01697 3.09541 D47 0.02653 -0.00020 0.01081 -0.01805 -0.00722 0.01931 D48 0.01331 -0.00032 0.00385 -0.01204 -0.00816 0.00515 D49 -3.07254 0.00027 0.02332 -0.02176 0.00159 -3.07095 D50 -0.00872 -0.00028 0.00297 -0.00582 -0.00285 -0.01157 D51 -3.13450 -0.00005 0.00639 -0.00602 0.00039 -3.13411 D52 3.08076 -0.00029 -0.00301 -0.00273 -0.00577 3.07499 D53 -0.04502 -0.00007 0.00042 -0.00293 -0.00253 -0.04755 D54 -2.98086 -0.00149 0.03649 -0.01132 0.02516 -2.95570 D55 0.13892 0.00291 0.05350 -0.00292 0.05057 0.18949 D56 0.21244 -0.00137 0.04240 -0.01462 0.02779 0.24023 D57 -2.95097 0.00304 0.05941 -0.00622 0.05320 -2.89777 D58 0.00719 -0.00003 0.00059 -0.00202 -0.00146 0.00573 D59 -3.12876 -0.00009 -0.00393 -0.00056 -0.00450 -3.13326 D60 3.13263 -0.00026 -0.00307 -0.00177 -0.00485 3.12779 D61 -0.00331 -0.00033 -0.00759 -0.00031 -0.00789 -0.01121 D62 0.00454 0.00014 -0.00180 0.00258 0.00077 0.00531 D63 3.13721 -0.00029 -0.01297 0.00560 -0.00736 3.12986 D64 3.14047 0.00020 0.00273 0.00111 0.00381 -3.13890 D65 -0.01004 -0.00023 -0.00844 0.00413 -0.00431 -0.01435 D66 -0.01509 0.00005 -0.00053 0.00476 0.00424 -0.01085 D67 3.07115 -0.00052 -0.02001 0.01427 -0.00572 3.06543 D68 3.13539 0.00047 0.01055 0.00176 0.01231 -3.13548 D69 -0.06156 -0.00010 -0.00893 0.01126 0.00235 -0.05921 Item Value Threshold Converged? Maximum Force 0.006971 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.422201 0.001800 NO RMS Displacement 0.115495 0.001200 NO Predicted change in Energy=-8.510593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246649 -0.203813 0.082131 2 8 0 0.310803 0.350771 1.404984 3 6 0 1.425877 0.208676 2.128925 4 6 0 1.399131 0.807264 3.403883 5 6 0 2.488780 0.732310 4.237967 6 6 0 3.635204 0.050672 3.810650 7 6 0 3.672519 -0.537890 2.547199 8 6 0 2.577335 -0.465775 1.704231 9 1 0 2.625579 -0.931177 0.731358 10 1 0 4.560435 -1.067136 2.217631 11 7 0 4.789008 -0.080275 4.619056 12 6 0 4.957228 0.202909 5.876652 13 6 0 6.259690 0.096101 6.515349 14 6 0 6.431757 -0.350764 7.839508 15 6 0 7.675565 -0.376744 8.444408 16 6 0 8.793792 0.035295 7.727746 17 6 0 8.657299 0.475267 6.417189 18 6 0 7.404529 0.511496 5.819874 19 1 0 7.304422 0.923450 4.823084 20 1 0 9.525133 0.806636 5.861436 21 1 0 9.769464 0.008996 8.195158 22 1 0 7.756717 -0.735054 9.460626 23 7 0 5.288245 -0.877782 8.608958 24 8 0 5.437015 -1.065537 9.797997 25 8 0 4.249049 -1.097857 7.985007 26 1 0 4.100135 0.555000 6.427236 27 1 0 5.587403 -0.488434 4.138721 28 1 0 2.438917 1.207694 5.208557 29 1 0 0.502883 1.329706 3.710108 30 1 0 -0.748237 0.035631 -0.281112 31 1 0 0.996614 0.255192 -0.564717 32 1 0 0.378445 -1.286944 0.113201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435833 0.000000 3 C 2.397934 1.337038 0.000000 4 C 3.658487 2.321302 1.408738 0.000000 5 C 4.813984 3.593737 2.419094 1.374281 0.000000 6 C 5.044692 4.114479 2.781060 2.395395 1.400542 7 C 4.233763 3.659988 2.404104 2.776984 2.423498 8 C 2.851654 2.427647 1.400395 2.428500 2.804116 9 H 2.570965 2.730449 2.166043 3.415954 3.883582 10 H 4.890239 4.553046 3.385413 3.861919 3.407568 11 N 6.421213 5.529049 4.194627 3.708860 2.469124 12 C 7.478733 6.450345 5.149363 4.374916 3.009783 13 C 8.810954 7.846652 6.528334 5.814810 4.450955 14 C 9.922401 8.908498 7.614629 6.807579 5.448965 15 C 11.186883 10.213838 8.904305 8.136485 6.769556 16 C 11.470233 10.584798 9.255433 8.600741 7.239997 17 C 10.551452 9.736617 8.411525 7.865828 6.547191 18 C 9.201554 8.356915 7.032715 6.479915 5.168731 19 H 8.576685 7.805260 6.505897 6.074545 4.854823 20 H 10.977779 10.245568 8.937961 8.489492 7.221596 21 H 12.512014 11.648586 10.317680 9.677605 8.318107 22 H 12.026617 11.023340 9.732626 8.915256 7.561778 23 N 9.928681 8.842031 7.621622 6.712481 5.434608 24 O 11.049005 9.936129 8.748001 7.790802 6.545096 25 O 8.903593 7.804166 6.631066 5.721732 4.526408 26 H 7.462272 6.294742 5.074158 4.061986 2.724116 27 H 6.712718 6.001674 4.673708 4.445272 3.331896 28 H 5.751402 4.441887 3.392407 2.120931 1.081907 29 H 3.947094 2.511733 2.146803 1.081656 2.139931 30 H 1.085854 2.015887 3.250384 4.334259 5.602296 31 H 1.091579 2.087868 2.728027 4.026982 5.051729 32 H 1.091562 2.086957 2.719767 4.031885 5.054165 6 7 8 9 10 6 C 0.000000 7 C 1.394312 0.000000 8 C 2.413049 1.383916 0.000000 9 H 3.386062 2.132613 1.079541 0.000000 10 H 2.154822 1.084948 2.134924 2.443596 0.000000 11 N 1.414896 2.397614 3.679173 4.529752 2.606335 12 C 2.457496 3.644793 4.849755 5.761666 3.893442 13 C 3.769003 4.779290 6.084596 6.907722 4.765603 14 C 4.920727 5.971344 7.246477 8.083914 5.968294 15 C 6.162703 7.129335 8.451618 9.235848 6.996672 16 C 6.477260 7.307123 8.670533 9.377119 7.035484 17 C 5.674131 6.391506 7.750064 8.407640 6.066266 18 C 4.296178 5.073412 6.418362 7.128300 4.853566 19 H 3.905115 4.528343 5.831170 6.486405 4.275545 20 H 6.282393 6.858936 8.195931 8.771633 6.437124 21 H 7.540212 8.328942 9.699704 10.374360 8.001430 22 H 7.037504 8.032125 9.330604 10.127545 7.923855 23 N 5.159295 6.282597 7.429269 8.315602 6.435420 24 O 6.351438 7.481038 8.605030 9.493481 7.630881 25 O 4.372777 5.496882 6.530107 7.434975 5.775857 26 H 2.705001 4.053635 5.066328 6.068449 4.534752 27 H 2.051669 2.490415 3.871403 4.536358 2.253918 28 H 2.173465 3.413454 3.885867 4.965373 4.315244 29 H 3.384889 3.858350 3.398625 4.300044 4.943285 30 H 5.996441 5.279333 3.905436 3.652732 5.970077 31 H 5.113494 4.180127 2.857726 2.395998 4.710714 32 H 5.105568 4.163694 2.835632 2.357604 4.686788 11 12 13 14 15 11 N 0.000000 12 C 1.300015 0.000000 13 C 2.406230 1.454561 0.000000 14 C 3.625342 2.516663 1.408081 0.000000 15 C 4.801398 3.784008 2.439170 1.383342 0.000000 16 C 5.071055 4.263081 2.809853 2.395984 1.390615 17 C 4.301812 3.749251 2.429390 2.767374 2.408183 18 C 2.938214 2.467332 1.402461 2.401812 2.783992 19 H 2.715953 2.671798 2.154005 3.388802 3.865519 20 H 4.976043 4.607654 3.405229 3.849847 3.390138 21 H 6.132000 5.345155 3.892025 3.375826 2.143673 22 H 5.716366 4.643467 3.406841 2.128667 1.080589 23 N 4.099339 2.956850 2.505065 1.475609 2.444875 24 O 5.311505 4.149229 3.577984 2.309998 2.705133 25 O 3.557619 2.576562 2.761903 2.311608 3.531581 26 H 2.036574 1.077831 2.209531 2.872521 4.209611 27 H 1.017227 1.973697 2.538112 3.798383 4.786631 28 H 2.743958 2.792461 4.188276 5.029261 6.356387 29 H 4.602727 5.079840 6.521655 7.418051 8.762016 30 H 7.395010 8.396331 9.762509 10.846478 12.135287 31 H 6.431663 7.561774 8.823413 10.026911 11.232633 32 H 6.419645 7.510145 8.802804 9.859758 11.112399 16 17 18 19 20 16 C 0.000000 17 C 1.389161 0.000000 18 C 2.407654 1.388356 0.000000 19 H 3.382913 2.138297 1.083198 0.000000 20 H 2.147776 1.082498 2.141448 2.454257 0.000000 21 H 1.082175 2.148370 3.389307 4.275926 2.478344 22 H 2.161442 3.396828 3.864324 4.945908 4.296310 23 N 3.728150 4.240887 3.766662 4.652124 5.323285 24 O 4.094596 4.916724 4.709948 5.673891 5.976141 25 O 4.690938 4.936137 4.151490 4.839292 5.997809 26 H 4.898145 4.557873 3.360029 3.602293 5.460225 27 H 4.841108 3.942639 2.669847 2.325925 4.488950 28 H 6.935796 6.376953 5.051307 4.889022 7.127522 29 H 9.303552 8.634400 7.263146 6.903962 9.289931 30 H 12.457613 11.555286 10.193923 9.575300 11.994477 31 H 11.384607 10.367330 9.049312 8.322464 10.692762 32 H 11.425746 10.553913 9.228561 8.662448 11.003962 21 22 23 24 25 21 H 0.000000 22 H 2.491218 0.000000 23 N 4.586821 2.615161 0.000000 24 O 4.742766 2.367289 1.212929 0.000000 25 O 5.634205 3.822671 1.231940 2.167773 0.000000 26 H 5.963636 4.923036 2.867818 3.971828 2.276129 27 H 5.847372 5.752341 4.497122 5.690613 4.117827 28 H 8.005847 7.080492 4.902103 5.934571 4.037427 29 H 10.379281 9.484187 7.195237 8.194220 6.180743 30 H 13.508143 12.954909 10.784563 11.876799 9.725553 31 H 12.399956 12.132068 10.191076 11.351093 9.246991 32 H 12.457477 11.921319 9.820969 10.928560 8.773976 26 27 28 29 30 26 H 0.000000 27 H 2.921989 0.000000 28 H 2.161212 3.732876 0.000000 29 H 4.574186 5.416796 2.451217 0.000000 30 H 8.293274 7.742732 6.455087 4.378330 0.000000 31 H 7.655660 6.614427 6.026457 4.435366 1.781333 32 H 7.557167 6.631415 6.035844 4.449728 1.781600 31 32 31 H 0.000000 32 H 1.794405 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.560406 -0.197938 0.443126 2 8 0 -5.560422 0.507366 -0.308004 3 6 0 -4.271115 0.186667 -0.157968 4 6 0 -3.369423 0.919047 -0.954907 5 6 0 -2.018364 0.675599 -0.891501 6 6 0 -1.538491 -0.311898 -0.021966 7 6 0 -2.425022 -1.046507 0.764495 8 6 0 -3.786249 -0.804218 0.704679 9 1 0 -4.455298 -1.381836 1.324469 10 1 0 -2.052264 -1.810172 1.439017 11 7 0 -0.161094 -0.608289 0.107876 12 6 0 0.872129 0.030863 -0.354696 13 6 0 2.221920 -0.489753 -0.203789 14 6 0 3.339594 0.331655 0.038668 15 6 0 4.621480 -0.183555 0.109104 16 6 0 4.819103 -1.550910 -0.049314 17 6 0 3.735620 -2.388265 -0.283129 18 6 0 2.452913 -1.863531 -0.365875 19 1 0 1.627873 -2.518151 -0.619051 20 1 0 3.888797 -3.451412 -0.417507 21 1 0 5.819650 -1.958511 0.012890 22 1 0 5.445877 0.487201 0.304369 23 7 0 3.169354 1.774240 0.298264 24 8 0 4.159642 2.474573 0.306090 25 8 0 2.021111 2.174568 0.495622 26 1 0 0.691894 0.950008 -0.887995 27 1 0 0.034517 -1.427752 0.677934 28 1 0 -1.352537 1.250984 -1.520889 29 1 0 -3.764773 1.674976 -1.619925 30 1 0 -7.505976 0.250108 0.152903 31 1 0 -6.559339 -1.258534 0.184901 32 1 0 -6.401021 -0.064157 1.514671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9953123 0.1455717 0.1310903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1301.8648929954 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.14D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999928 0.011669 0.000016 -0.002722 Ang= 1.37 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999899 0.013674 0.000376 -0.003910 Ang= 1.63 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) = -876.405020367 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160659 -0.000035993 0.000836089 2 8 0.001069049 -0.000275331 0.000134620 3 6 -0.001869279 0.000959680 -0.000970134 4 6 0.000455548 -0.000307326 0.000818812 5 6 -0.000836535 -0.000260686 -0.000066334 6 6 0.000673053 -0.000108481 -0.000021274 7 6 -0.000076446 -0.000037728 -0.000111555 8 6 0.000526080 0.000012059 0.000227303 9 1 0.000057311 -0.000041886 -0.000199046 10 1 0.000086826 -0.000000840 -0.000026437 11 7 -0.000012033 0.000471751 0.000834674 12 6 -0.000636957 -0.001439881 0.000257637 13 6 0.001057393 0.000193753 -0.000466678 14 6 0.001366842 0.000302315 0.000477245 15 6 -0.000819872 0.000226617 -0.000475390 16 6 0.000635502 0.000148896 -0.000000957 17 6 0.000657212 -0.000049139 -0.000237170 18 6 -0.000563829 -0.000281773 0.000390206 19 1 0.000107592 0.000124300 -0.000224052 20 1 -0.000066480 0.000126019 -0.000030448 21 1 0.000011453 0.000023930 0.000164472 22 1 -0.000063888 -0.000304618 0.000237900 23 7 -0.000791673 0.000999735 -0.000773055 24 8 0.000848204 -0.000395494 0.001712460 25 8 -0.001250683 -0.000107500 -0.002004384 26 1 -0.000637847 0.000232598 0.000370952 27 1 0.000144314 -0.000408418 -0.000301241 28 1 0.000291157 0.000260590 0.000070961 29 1 -0.000205060 0.000139052 -0.000205019 30 1 0.000029726 -0.000098925 -0.000114917 31 1 0.000138606 0.000021354 -0.000029822 32 1 -0.000164628 -0.000088629 -0.000275420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004384 RMS 0.000582470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003215437 RMS 0.000628299 Search for a local minimum. Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 DE= -7.93D-04 DEPred=-8.51D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.1528D+00 9.1122D-01 Trust test= 9.31D-01 RLast= 3.04D-01 DXMaxT set to 9.11D-01 ITU= 1 -1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00255 0.00368 0.00370 0.00668 Eigenvalues --- 0.01285 0.01296 0.01333 0.01523 0.01611 Eigenvalues --- 0.01687 0.01729 0.01750 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01770 0.01797 0.01800 0.01978 Eigenvalues --- 0.02639 0.09818 0.10398 0.10416 0.14602 Eigenvalues --- 0.15863 0.15934 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16029 0.16051 Eigenvalues --- 0.16246 0.16316 0.19567 0.21901 0.22017 Eigenvalues --- 0.22083 0.22569 0.22860 0.22939 0.24332 Eigenvalues --- 0.24447 0.24873 0.25020 0.25909 0.26010 Eigenvalues --- 0.26620 0.29029 0.30669 0.31764 0.32370 Eigenvalues --- 0.34214 0.34701 0.34784 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34842 0.34967 0.35121 0.37534 0.38212 Eigenvalues --- 0.38433 0.38613 0.38966 0.40674 0.41207 Eigenvalues --- 0.41769 0.41785 0.41789 0.41904 0.43024 Eigenvalues --- 0.47905 0.63654 0.66773 0.75070 0.96939 RFO step: Lambda=-1.79298637D-04 EMin= 2.03689110D-03 Quartic linear search produced a step of -0.00537. Iteration 1 RMS(Cart)= 0.05046392 RMS(Int)= 0.00130763 Iteration 2 RMS(Cart)= 0.00185066 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71333 -0.00030 -0.00000 -0.00082 -0.00083 2.71251 R2 2.05197 -0.00001 -0.00000 0.00002 0.00002 2.05198 R3 2.06279 0.00012 0.00000 0.00025 0.00025 2.06304 R4 2.06275 0.00006 0.00000 0.00010 0.00011 2.06286 R5 2.52664 -0.00111 -0.00004 -0.00268 -0.00271 2.52392 R6 2.66213 0.00030 0.00003 -0.00012 -0.00008 2.66204 R7 2.64636 0.00072 0.00003 0.00089 0.00091 2.64728 R8 2.59702 -0.00011 -0.00004 0.00074 0.00070 2.59771 R9 2.04403 0.00018 0.00001 0.00016 0.00017 2.04421 R10 2.64664 0.00051 0.00007 -0.00067 -0.00060 2.64604 R11 2.04451 0.00016 0.00000 0.00039 0.00039 2.04490 R12 2.63487 -0.00001 0.00002 -0.00066 -0.00064 2.63422 R13 2.67377 -0.00004 -0.00005 0.00055 0.00050 2.67426 R14 2.61522 0.00009 -0.00002 0.00070 0.00068 2.61590 R15 2.05025 0.00008 0.00001 -0.00004 -0.00003 2.05022 R16 2.04004 0.00020 0.00001 0.00026 0.00027 2.04031 R17 2.45667 -0.00064 0.00006 -0.00253 -0.00248 2.45420 R18 1.92228 0.00042 0.00001 0.00116 0.00118 1.92346 R19 2.74872 0.00040 -0.00006 0.00310 0.00304 2.75177 R20 2.03681 0.00077 -0.00001 0.00141 0.00140 2.03821 R21 2.66089 -0.00160 0.00002 -0.00284 -0.00282 2.65807 R22 2.65027 -0.00016 0.00004 -0.00212 -0.00208 2.64819 R23 2.61414 -0.00063 -0.00002 -0.00140 -0.00142 2.61272 R24 2.78850 0.00019 0.00010 -0.00281 -0.00271 2.78579 R25 2.62788 0.00080 0.00001 0.00138 0.00139 2.62927 R26 2.04202 0.00032 0.00001 0.00089 0.00090 2.04291 R27 2.62513 0.00068 0.00003 0.00043 0.00045 2.62559 R28 2.04501 0.00008 0.00000 0.00017 0.00017 2.04519 R29 2.62361 0.00079 -0.00002 0.00265 0.00263 2.62624 R30 2.04562 0.00000 0.00000 -0.00000 -0.00000 2.04562 R31 2.04695 0.00024 0.00001 0.00051 0.00052 2.04747 R32 2.29210 0.00184 0.00006 0.00025 0.00032 2.29242 R33 2.32803 0.00209 0.00003 0.00241 0.00244 2.33047 A1 1.83793 0.00016 0.00001 0.00053 0.00054 1.83847 A2 1.93140 -0.00015 -0.00000 -0.00041 -0.00041 1.93099 A3 1.93012 0.00043 0.00000 0.00239 0.00239 1.93252 A4 1.91615 -0.00005 0.00000 -0.00068 -0.00068 1.91548 A5 1.91660 -0.00027 0.00000 -0.00170 -0.00170 1.91491 A6 1.92961 -0.00011 -0.00001 -0.00015 -0.00016 1.92945 A7 2.08870 0.00010 -0.00001 0.00054 0.00054 2.08924 A8 2.01423 0.00039 0.00005 0.00027 0.00031 2.01454 A9 2.18061 -0.00006 -0.00001 0.00030 0.00028 2.18089 A10 2.08831 -0.00033 -0.00003 -0.00052 -0.00056 2.08776 A11 2.10721 0.00001 0.00001 -0.00009 -0.00009 2.10713 A12 2.06825 -0.00025 -0.00004 -0.00059 -0.00064 2.06761 A13 2.10772 0.00024 0.00003 0.00068 0.00070 2.10842 A14 2.08333 0.00023 0.00004 -0.00009 -0.00006 2.08328 A15 2.07598 0.00010 0.00000 0.00090 0.00089 2.07688 A16 2.12386 -0.00033 -0.00004 -0.00084 -0.00089 2.12296 A17 2.09881 -0.00009 -0.00006 0.00109 0.00103 2.09984 A18 2.13913 -0.00045 0.00003 -0.00259 -0.00256 2.13656 A19 2.04524 0.00054 0.00003 0.00150 0.00153 2.04676 A20 2.10456 -0.00009 0.00003 -0.00113 -0.00110 2.10346 A21 2.09794 0.00003 -0.00002 0.00053 0.00051 2.09845 A22 2.08064 0.00006 -0.00001 0.00058 0.00057 2.08121 A23 2.08411 0.00027 0.00002 0.00073 0.00075 2.08486 A24 2.11493 -0.00011 -0.00002 0.00003 0.00001 2.11494 A25 2.08415 -0.00016 -0.00000 -0.00076 -0.00076 2.08339 A26 2.26279 -0.00098 -0.00004 -0.00233 -0.00237 2.26042 A27 1.99038 0.00030 0.00001 0.00117 0.00118 1.99156 A28 2.02933 0.00068 0.00003 0.00098 0.00100 2.03033 A29 2.12309 0.00099 0.00001 -0.00155 -0.00157 2.12153 A30 2.05152 -0.00053 0.00000 -0.00178 -0.00181 2.04971 A31 2.10800 -0.00046 -0.00000 0.00289 0.00286 2.11086 A32 2.14797 -0.00318 0.00001 -0.00527 -0.00527 2.14269 A33 2.08455 0.00276 0.00005 0.00231 0.00234 2.08689 A34 2.04945 0.00041 -0.00006 0.00259 0.00252 2.05198 A35 2.12592 0.00068 0.00004 0.00082 0.00085 2.12677 A36 2.10484 -0.00322 0.00008 -0.00855 -0.00848 2.09636 A37 2.05111 0.00253 -0.00012 0.00742 0.00729 2.05839 A38 2.08529 -0.00031 0.00001 -0.00132 -0.00132 2.08398 A39 2.07713 0.00004 -0.00004 0.00051 0.00047 2.07760 A40 2.12060 0.00027 0.00004 0.00077 0.00081 2.12141 A41 2.09558 -0.00023 -0.00002 0.00023 0.00020 2.09579 A42 2.08885 -0.00001 0.00001 -0.00060 -0.00059 2.08826 A43 2.09874 0.00024 0.00001 0.00038 0.00039 2.09914 A44 2.09765 -0.00019 0.00001 0.00013 0.00013 2.09778 A45 2.09732 0.00019 0.00000 0.00023 0.00023 2.09755 A46 2.08810 0.00001 -0.00001 -0.00041 -0.00042 2.08767 A47 2.11240 -0.00036 0.00003 -0.00240 -0.00237 2.11003 A48 2.08695 0.00032 -0.00001 -0.00010 -0.00012 2.08683 A49 2.08200 0.00004 -0.00003 0.00225 0.00221 2.08421 A50 2.06169 0.00000 -0.00012 0.00138 0.00126 2.06294 A51 2.04137 -0.00129 0.00014 -0.00362 -0.00349 2.03788 A52 2.18012 0.00128 -0.00002 0.00223 0.00221 2.18233 D1 3.13219 0.00013 0.00003 0.02381 0.02384 -3.12715 D2 -1.08147 0.00009 0.00004 0.02309 0.02314 -1.05834 D3 1.06280 0.00014 0.00002 0.02428 0.02430 1.08710 D4 3.12306 0.00039 0.00009 0.07067 0.07076 -3.08937 D5 -0.00956 0.00026 0.00004 0.06423 0.06427 0.05471 D6 -3.13760 -0.00011 -0.00002 -0.00564 -0.00566 3.13993 D7 0.00070 -0.00019 0.00000 -0.01048 -0.01047 -0.00977 D8 -0.00447 0.00002 0.00003 0.00043 0.00047 -0.00400 D9 3.13382 -0.00006 0.00005 -0.00440 -0.00435 3.12948 D10 3.13591 0.00016 0.00005 0.00700 0.00705 -3.14023 D11 -0.00663 0.00013 0.00004 0.00576 0.00580 -0.00083 D12 0.00364 0.00001 -0.00000 0.00031 0.00030 0.00394 D13 -3.13890 -0.00001 -0.00001 -0.00094 -0.00095 -3.13984 D14 -0.00117 -0.00003 -0.00001 -0.00195 -0.00196 -0.00313 D15 3.13509 -0.00015 0.00004 -0.00909 -0.00905 3.12603 D16 -3.13939 0.00005 -0.00003 0.00300 0.00297 -3.13642 D17 -0.00313 -0.00007 0.00002 -0.00414 -0.00412 -0.00726 D18 0.00764 0.00002 -0.00005 0.00276 0.00272 0.01035 D19 -3.12949 0.00005 -0.00002 0.00460 0.00459 -3.12490 D20 -3.12847 0.00014 -0.00010 0.01010 0.01000 -3.11847 D21 0.01759 0.00016 -0.00007 0.01194 0.01187 0.02947 D22 -0.00851 0.00001 0.00007 -0.00205 -0.00197 -0.01048 D23 -3.13983 -0.00001 -0.00000 -0.00005 -0.00006 -3.13989 D24 3.12885 -0.00002 0.00005 -0.00380 -0.00376 3.12509 D25 -0.00248 -0.00004 -0.00003 -0.00181 -0.00184 -0.00432 D26 0.17806 -0.00008 -0.00059 -0.00572 -0.00631 0.17175 D27 -3.00532 -0.00013 -0.00062 -0.01105 -0.01166 -3.01698 D28 -2.95919 -0.00006 -0.00056 -0.00393 -0.00449 -2.96368 D29 0.14061 -0.00011 -0.00059 -0.00926 -0.00985 0.13077 D30 0.00279 -0.00002 -0.00005 0.00050 0.00045 0.00324 D31 -3.13787 -0.00000 -0.00004 0.00172 0.00168 -3.13620 D32 3.13422 -0.00000 0.00003 -0.00147 -0.00145 3.13277 D33 -0.00645 0.00002 0.00003 -0.00025 -0.00022 -0.00667 D34 -3.05628 0.00010 0.00006 0.00870 0.00875 -3.04752 D35 0.04906 -0.00002 0.00025 -0.00498 -0.00472 0.04434 D36 0.12788 0.00017 0.00009 0.01413 0.01421 0.14208 D37 -3.04998 0.00004 0.00028 0.00045 0.00074 -3.04924 D38 -2.49667 -0.00018 -0.00029 0.03319 0.03290 -2.46377 D39 0.69930 -0.00010 -0.00021 0.04152 0.04130 0.74060 D40 0.68235 -0.00005 -0.00049 0.04741 0.04694 0.72928 D41 -2.40487 0.00003 -0.00040 0.05574 0.05534 -2.34953 D42 -3.08213 -0.00007 -0.00001 0.00674 0.00672 -3.07541 D43 0.11616 -0.00010 0.00004 0.01327 0.01328 0.12944 D44 0.00611 -0.00008 -0.00009 -0.00143 -0.00152 0.00459 D45 -3.07878 -0.00011 -0.00004 0.00510 0.00503 -3.07374 D46 3.09541 -0.00016 0.00001 -0.00884 -0.00886 3.08655 D47 0.01931 -0.00009 0.00014 -0.00427 -0.00415 0.01516 D48 0.00515 0.00002 0.00008 -0.00073 -0.00065 0.00450 D49 -3.07095 0.00009 0.00022 0.00384 0.00406 -3.06689 D50 -0.01157 0.00010 0.00004 0.00349 0.00354 -0.00803 D51 -3.13411 0.00014 0.00006 0.00574 0.00581 -3.12831 D52 3.07499 -0.00005 0.00000 -0.00334 -0.00337 3.07162 D53 -0.04755 -0.00001 0.00002 -0.00109 -0.00110 -0.04865 D54 -2.95570 -0.00032 0.00022 -0.01841 -0.01819 -2.97388 D55 0.18949 0.00008 0.00025 -0.01332 -0.01307 0.17642 D56 0.24023 -0.00031 0.00026 -0.01197 -0.01170 0.22852 D57 -2.89777 0.00010 0.00029 -0.00688 -0.00658 -2.90435 D58 0.00573 -0.00008 0.00001 -0.00338 -0.00336 0.00237 D59 -3.13326 -0.00007 -0.00001 -0.00313 -0.00315 -3.13641 D60 3.12779 -0.00011 -0.00000 -0.00568 -0.00570 3.12209 D61 -0.01121 -0.00011 -0.00003 -0.00544 -0.00548 -0.01669 D62 0.00531 0.00002 -0.00002 0.00127 0.00125 0.00656 D63 3.12986 -0.00005 -0.00009 -0.00235 -0.00244 3.12742 D64 -3.13890 0.00001 0.00001 0.00103 0.00103 -3.13787 D65 -0.01435 -0.00006 -0.00006 -0.00259 -0.00266 -0.01701 D66 -0.01085 0.00001 -0.00003 0.00081 0.00078 -0.01007 D67 3.06543 -0.00005 -0.00016 -0.00383 -0.00401 3.06142 D68 -3.13548 0.00008 0.00004 0.00441 0.00444 -3.13104 D69 -0.05921 0.00002 -0.00010 -0.00024 -0.00035 -0.05955 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.270291 0.001800 NO RMS Displacement 0.051076 0.001200 NO Predicted change in Energy=-9.163908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218732 -0.249665 0.117629 2 8 0 0.325826 0.387912 1.399186 3 6 0 1.440726 0.241867 2.119951 4 6 0 1.423858 0.850815 3.390114 5 6 0 2.513598 0.766932 4.223836 6 6 0 3.648551 0.063873 3.801682 7 6 0 3.677644 -0.534624 2.543067 8 6 0 2.582588 -0.452722 1.700236 9 1 0 2.623417 -0.927437 0.731372 10 1 0 4.557114 -1.080407 2.217905 11 7 0 4.797829 -0.079946 4.614795 12 6 0 4.965371 0.215401 5.868324 13 6 0 6.267246 0.101495 6.510651 14 6 0 6.428476 -0.369500 7.826198 15 6 0 7.664648 -0.397735 8.444781 16 6 0 8.786698 0.041773 7.749303 17 6 0 8.660355 0.506592 6.446071 18 6 0 7.412919 0.541994 5.834479 19 1 0 7.316838 0.975860 4.846328 20 1 0 9.530165 0.861202 5.908036 21 1 0 9.757021 0.016887 8.228001 22 1 0 7.738232 -0.780642 9.453079 23 7 0 5.276633 -0.925846 8.558955 24 8 0 5.407640 -1.156974 9.742601 25 8 0 4.249537 -1.129055 7.907313 26 1 0 4.111998 0.594724 6.407944 27 1 0 5.588856 -0.513822 4.143578 28 1 0 2.475719 1.257535 5.187600 29 1 0 0.536775 1.392040 3.690676 30 1 0 -0.758549 0.032194 -0.262601 31 1 0 0.995938 0.112160 -0.558294 32 1 0 0.274987 -1.334997 0.220203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435396 0.000000 3 C 2.396699 1.335602 0.000000 4 C 3.656849 2.320290 1.408693 0.000000 5 C 4.812569 3.592861 2.419314 1.374650 0.000000 6 C 5.043234 4.113087 2.781077 2.395396 1.400223 7 C 4.234150 3.659812 2.405362 2.777856 2.423641 8 C 2.851963 2.426988 1.400879 2.428488 2.803725 9 H 2.572657 2.730393 2.166606 3.416143 3.883330 10 H 4.891099 4.553027 3.386720 3.862769 3.407694 11 N 6.420392 5.527915 4.194991 3.708078 2.467339 12 C 7.471102 6.444248 5.145301 4.368935 3.003285 13 C 8.807870 7.842805 6.526351 5.810133 4.445470 14 C 9.899359 8.895082 7.603464 6.798103 5.440107 15 C 11.171618 10.203722 8.896616 8.127484 6.760632 16 C 11.477692 10.584429 9.257048 8.594678 7.232327 17 C 10.577434 9.744204 8.420715 7.862840 6.541309 18 C 9.223092 8.361965 7.039523 6.476044 5.162181 19 H 8.616590 7.816823 6.519246 6.071525 4.847914 20 H 11.021144 10.260291 8.953892 8.488360 7.216483 21 H 12.523105 11.649799 10.320836 9.671722 8.310420 22 H 11.998977 11.007928 9.720025 8.904635 7.552270 23 N 9.863852 8.803336 7.585414 6.687100 5.412311 24 O 10.972150 9.890606 8.706203 7.762463 6.521784 25 O 8.814755 7.749349 6.577417 5.684139 4.491799 26 H 7.445709 6.282159 5.064295 4.049565 2.711986 27 H 6.716865 6.003690 4.676870 4.447151 3.332265 28 H 5.750674 4.441888 3.393120 2.121978 1.082112 29 H 3.944999 2.510717 2.146440 1.081748 2.140758 30 H 1.085862 2.015922 3.249204 4.333055 5.601330 31 H 1.091713 2.087299 2.718024 4.039635 5.059721 32 H 1.091619 2.088301 2.730291 4.018210 5.045647 6 7 8 9 10 6 C 0.000000 7 C 1.393971 0.000000 8 C 2.412307 1.384277 0.000000 9 H 3.385321 2.132590 1.079684 0.000000 10 H 2.154811 1.084931 2.135585 2.443842 0.000000 11 N 1.415160 2.398667 3.679798 4.530705 2.608437 12 C 2.455195 3.643914 4.847371 5.760130 3.895041 13 C 3.767957 4.780419 6.084732 6.909144 4.769603 14 C 4.910451 5.958675 7.233616 8.070088 5.954858 15 C 6.156337 7.123564 8.445073 9.229912 6.992624 16 C 6.479564 7.317072 8.679097 9.390248 7.053015 17 C 5.683923 6.414435 7.770617 8.435570 6.101847 18 C 4.304803 5.093601 6.435335 7.151242 4.885429 19 H 3.921650 4.564023 5.861047 6.525612 4.330464 20 H 6.298083 6.893717 8.228050 8.814774 6.489849 21 H 7.543734 8.341550 9.711063 10.391319 8.022739 22 H 7.026877 8.018551 9.316372 10.111927 7.909306 23 N 5.124631 6.237044 7.384020 8.265023 6.383612 24 O 6.315013 7.430578 8.553160 9.434344 7.572999 25 O 4.317461 5.427296 6.462504 7.360642 5.697924 26 H 2.699849 4.049859 5.059521 6.062699 4.534381 27 H 2.053146 2.492949 3.874442 4.539610 2.256928 28 H 2.172817 3.413211 3.885629 4.965268 4.314773 29 H 3.385188 3.859287 3.398581 4.300178 4.944206 30 H 5.995159 5.279476 3.905261 3.653296 5.970516 31 H 5.103731 4.150701 2.817357 2.322216 4.670275 32 H 5.115150 4.196947 2.879917 2.437728 4.732043 11 12 13 14 15 11 N 0.000000 12 C 1.298705 0.000000 13 C 2.405490 1.456173 0.000000 14 C 3.613303 2.513177 1.406590 0.000000 15 C 4.794625 3.781556 2.437790 1.382593 0.000000 16 C 5.074547 4.262718 2.808106 2.395051 1.391349 17 C 4.314708 3.751199 2.428012 2.766509 2.409167 18 C 2.951802 2.469474 1.401362 2.401436 2.785702 19 H 2.741121 2.674355 2.153167 3.388039 3.867376 20 H 4.995321 4.610421 3.403959 3.848954 3.391187 21 H 6.136629 5.344848 3.890370 3.374901 2.144046 22 H 5.704905 4.640187 3.405855 2.128672 1.081063 23 N 4.062166 2.939187 2.496456 1.474176 2.448377 24 O 5.275060 4.133889 3.573257 2.309723 2.711985 25 O 3.498847 2.545086 2.745191 2.308956 3.533650 26 H 2.034927 1.078574 2.213350 2.882229 4.213669 27 H 1.017850 1.973639 2.538083 3.779878 4.777315 28 H 2.740284 2.783486 4.178824 5.023318 6.346190 29 H 4.601882 5.073370 6.515832 7.410648 8.752792 30 H 7.394248 8.389581 9.759280 10.827897 12.122441 31 H 6.422782 7.554367 8.817981 10.002208 11.215482 32 H 6.429905 7.503645 8.805703 9.831010 11.096361 16 17 18 19 20 16 C 0.000000 17 C 1.389400 0.000000 18 C 2.409157 1.389746 0.000000 19 H 3.385302 2.141127 1.083473 0.000000 20 H 2.148132 1.082496 2.142436 2.457475 0.000000 21 H 1.082266 2.148898 3.391091 4.278999 2.479227 22 H 2.162984 3.398438 3.866454 4.948235 4.298140 23 N 3.729930 4.238600 3.760458 4.643546 5.321038 24 O 4.102226 4.920845 4.709677 5.671641 5.980981 25 O 4.688458 4.926042 4.134735 4.817535 5.986925 26 H 4.894672 4.549371 3.350779 3.585375 5.447701 27 H 4.851405 3.972005 2.702055 2.387244 4.531878 28 H 6.918731 6.355894 5.030546 4.861301 7.102205 29 H 9.292841 8.623733 7.252573 6.890428 9.277905 30 H 12.462039 11.573551 10.208191 9.602268 12.025874 31 H 11.389339 10.390380 9.068073 8.361202 10.733476 32 H 11.446923 10.605058 9.273255 8.736633 11.083007 21 22 23 24 25 21 H 0.000000 22 H 2.492465 0.000000 23 N 4.590442 2.622978 0.000000 24 O 4.752797 2.378468 1.213096 0.000000 25 O 5.634573 3.831681 1.233230 2.170315 0.000000 26 H 5.959261 4.930929 2.880166 3.983350 2.288764 27 H 5.859843 5.734267 4.445537 5.638754 4.042028 28 H 7.987528 7.074074 4.896764 5.930771 4.029774 29 H 10.367801 9.475591 7.179065 8.176099 6.157966 30 H 13.515464 12.932534 10.731314 11.812708 9.652819 31 H 12.408248 12.103025 10.125513 11.277511 9.153853 32 H 12.484445 11.885004 9.732350 10.819052 8.656276 26 27 28 29 30 26 H 0.000000 27 H 2.921872 0.000000 28 H 2.146151 3.730859 0.000000 29 H 4.560863 5.418575 2.453238 0.000000 30 H 8.278577 7.746102 6.454970 4.376694 0.000000 31 H 7.646644 6.602601 6.042924 4.461241 1.781026 32 H 7.532238 6.656155 6.019923 4.421475 1.780592 31 32 31 H 0.000000 32 H 1.794461 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.543595 -0.140230 0.498033 2 8 0 -5.552824 0.472865 -0.340328 3 6 0 -4.264737 0.157263 -0.182020 4 6 0 -3.364185 0.859730 -1.006618 5 6 0 -2.012251 0.622135 -0.932542 6 6 0 -1.530807 -0.327147 -0.022761 7 6 0 -2.415101 -1.033333 0.791168 8 6 0 -3.777251 -0.797326 0.719967 9 1 0 -4.444951 -1.351355 1.362576 10 1 0 -2.040532 -1.767441 1.496759 11 7 0 -0.151400 -0.608529 0.121242 12 6 0 0.875188 0.016707 -0.370521 13 6 0 2.229075 -0.493222 -0.204985 14 6 0 3.333251 0.343473 0.038394 15 6 0 4.621486 -0.152488 0.116094 16 6 0 4.838385 -1.517874 -0.040524 17 6 0 3.767010 -2.370726 -0.275539 18 6 0 2.476062 -1.863571 -0.362958 19 1 0 1.659707 -2.527733 -0.620576 20 1 0 3.935311 -3.431482 -0.410702 21 1 0 5.844628 -1.911021 0.024355 22 1 0 5.435285 0.530066 0.317462 23 7 0 3.129447 1.780170 0.298314 24 8 0 4.104464 2.501340 0.327638 25 8 0 1.967779 2.152384 0.479534 26 1 0 0.684697 0.906854 -0.949031 27 1 0 0.050485 -1.396982 0.732473 28 1 0 -1.347092 1.167251 -1.589336 29 1 0 -3.761858 1.584457 -1.704332 30 1 0 -7.493640 0.265877 0.163982 31 1 0 -6.539817 -1.224231 0.368561 32 1 0 -6.379079 0.121185 1.545042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9966695 0.1459917 0.1318086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0766398307 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.14D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.81D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999978 0.006409 0.000253 -0.001880 Ang= 0.77 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) = -876.405038127 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236815 0.000994519 -0.000166933 2 8 -0.000254538 -0.000717594 -0.000200644 3 6 -0.000883417 -0.000392975 0.000163897 4 6 0.000945583 0.000549215 0.000572367 5 6 -0.000901637 0.000339087 -0.000550867 6 6 0.000530181 -0.000252552 0.000092151 7 6 -0.000455276 -0.000030671 -0.000091772 8 6 0.000407702 -0.000158027 0.000317389 9 1 -0.000038053 -0.000086209 -0.000074225 10 1 0.000081625 0.000014338 -0.000044846 11 7 0.000373587 -0.000000508 -0.000250777 12 6 -0.000349445 -0.001033285 0.000564196 13 6 0.000538955 0.000775681 -0.000357872 14 6 0.001072915 0.000032440 -0.000033494 15 6 -0.000277221 0.000036693 0.000031198 16 6 0.000307007 0.000098936 -0.000042762 17 6 0.000069794 0.000099894 -0.000000322 18 6 -0.000197079 -0.000010288 0.000368124 19 1 0.000192249 -0.000233250 -0.000151974 20 1 -0.000031671 -0.000034695 -0.000062917 21 1 -0.000027753 -0.000021179 0.000062835 22 1 -0.000023746 -0.000073386 0.000040725 23 7 -0.000157738 0.000314710 -0.000652091 24 8 0.000153527 -0.000231975 0.001053659 25 8 -0.001005972 -0.000010653 -0.000744814 26 1 -0.000060184 0.000157860 0.000415960 27 1 -0.000068034 0.000129003 -0.000112662 28 1 -0.000033448 -0.000105668 0.000029183 29 1 -0.000198707 -0.000039140 -0.000073826 30 1 0.000021490 0.000014052 -0.000084453 31 1 -0.000316376 -0.000065972 -0.000335915 32 1 0.000348865 -0.000058403 0.000321483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072915 RMS 0.000391828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958343 RMS 0.000383360 Search for a local minimum. Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 DE= -1.78D-05 DEPred=-9.16D-05 R= 1.94D-01 Trust test= 1.94D-01 RLast= 1.47D-01 DXMaxT set to 9.11D-01 ITU= 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00252 0.00369 0.00597 0.01034 Eigenvalues --- 0.01289 0.01315 0.01338 0.01467 0.01622 Eigenvalues --- 0.01678 0.01721 0.01756 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01773 0.01800 0.01969 0.02050 Eigenvalues --- 0.02624 0.09769 0.09987 0.10394 0.14615 Eigenvalues --- 0.15583 0.15933 0.15990 0.15997 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16028 0.16168 Eigenvalues --- 0.16304 0.16572 0.19108 0.21871 0.22003 Eigenvalues --- 0.22077 0.22576 0.22694 0.22884 0.24237 Eigenvalues --- 0.24611 0.24825 0.25020 0.25669 0.26002 Eigenvalues --- 0.26641 0.28875 0.30654 0.31471 0.32405 Eigenvalues --- 0.33877 0.34660 0.34780 0.34800 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.34839 0.34917 0.35003 0.37056 0.37929 Eigenvalues --- 0.38298 0.38580 0.38799 0.40470 0.40883 Eigenvalues --- 0.41660 0.41771 0.41791 0.41913 0.42989 Eigenvalues --- 0.47749 0.57084 0.64156 0.71548 0.91622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-2.07451825D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71750 0.28250 Iteration 1 RMS(Cart)= 0.03320584 RMS(Int)= 0.00091945 Iteration 2 RMS(Cart)= 0.00119849 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71251 -0.00018 0.00023 -0.00093 -0.00070 2.71181 R2 2.05198 0.00001 -0.00000 0.00017 0.00017 2.05215 R3 2.06304 -0.00004 -0.00007 0.00018 0.00010 2.06314 R4 2.06286 0.00011 -0.00003 0.00026 0.00023 2.06309 R5 2.52392 0.00024 0.00077 -0.00180 -0.00103 2.52289 R6 2.66204 0.00033 0.00002 0.00042 0.00045 2.66249 R7 2.64728 0.00032 -0.00026 0.00117 0.00092 2.64819 R8 2.59771 -0.00036 -0.00020 0.00146 0.00126 2.59898 R9 2.04421 0.00012 -0.00005 0.00022 0.00017 2.04438 R10 2.64604 0.00068 0.00017 -0.00070 -0.00053 2.64550 R11 2.04490 -0.00002 -0.00011 0.00045 0.00034 2.04524 R12 2.63422 0.00004 0.00018 -0.00050 -0.00032 2.63391 R13 2.67426 0.00049 -0.00014 0.00215 0.00201 2.67627 R14 2.61590 -0.00011 -0.00019 0.00133 0.00114 2.61704 R15 2.05022 0.00007 0.00001 -0.00007 -0.00006 2.05016 R16 2.04031 0.00010 -0.00008 0.00049 0.00042 2.04072 R17 2.45420 0.00047 0.00070 -0.00333 -0.00263 2.45157 R18 1.92346 -0.00006 -0.00033 0.00141 0.00107 1.92453 R19 2.75177 0.00027 -0.00086 0.00416 0.00330 2.75507 R20 2.03821 0.00031 -0.00040 0.00201 0.00161 2.03982 R21 2.65807 -0.00060 0.00080 -0.00200 -0.00120 2.65687 R22 2.64819 -0.00016 0.00059 -0.00267 -0.00208 2.64611 R23 2.61272 -0.00021 0.00040 -0.00149 -0.00109 2.61164 R24 2.78579 0.00059 0.00076 -0.00157 -0.00080 2.78499 R25 2.62927 0.00030 -0.00039 0.00179 0.00140 2.63067 R26 2.04291 0.00006 -0.00025 0.00111 0.00086 2.04377 R27 2.62559 0.00029 -0.00013 0.00076 0.00063 2.62622 R28 2.04519 0.00000 -0.00005 0.00027 0.00022 2.04541 R29 2.62624 0.00023 -0.00074 0.00337 0.00262 2.62886 R30 2.04562 -0.00001 0.00000 -0.00001 -0.00000 2.04562 R31 2.04747 0.00003 -0.00015 0.00052 0.00037 2.04784 R32 2.29242 0.00109 -0.00009 -0.00009 -0.00018 2.29224 R33 2.33047 0.00123 -0.00069 0.00219 0.00150 2.33197 A1 1.83847 0.00011 -0.00015 0.00178 0.00162 1.84009 A2 1.93099 0.00065 0.00012 0.00171 0.00183 1.93282 A3 1.93252 -0.00064 -0.00068 0.00020 -0.00048 1.93204 A4 1.91548 -0.00029 0.00019 -0.00193 -0.00174 1.91374 A5 1.91491 0.00024 0.00048 -0.00121 -0.00073 1.91418 A6 1.92945 -0.00006 0.00005 -0.00051 -0.00046 1.92898 A7 2.08924 0.00015 -0.00015 0.00113 0.00098 2.09022 A8 2.01454 0.00043 -0.00009 0.00114 0.00105 2.01559 A9 2.18089 -0.00011 -0.00008 -0.00015 -0.00023 2.18066 A10 2.08776 -0.00032 0.00016 -0.00099 -0.00083 2.08692 A11 2.10713 0.00008 0.00002 0.00018 0.00020 2.10733 A12 2.06761 -0.00020 0.00018 -0.00083 -0.00065 2.06696 A13 2.10842 0.00012 -0.00020 0.00062 0.00042 2.10884 A14 2.08328 0.00026 0.00002 -0.00025 -0.00024 2.08304 A15 2.07688 -0.00012 -0.00025 0.00079 0.00054 2.07741 A16 2.12296 -0.00014 0.00025 -0.00062 -0.00037 2.12259 A17 2.09984 -0.00041 -0.00029 0.00125 0.00096 2.10080 A18 2.13656 0.00032 0.00072 -0.00284 -0.00211 2.13445 A19 2.04676 0.00009 -0.00043 0.00158 0.00115 2.04791 A20 2.10346 0.00016 0.00031 -0.00124 -0.00093 2.10253 A21 2.09845 -0.00008 -0.00014 0.00069 0.00054 2.09900 A22 2.08121 -0.00008 -0.00016 0.00053 0.00037 2.08158 A23 2.08486 0.00022 -0.00021 0.00101 0.00080 2.08566 A24 2.11494 -0.00013 -0.00000 -0.00013 -0.00013 2.11481 A25 2.08339 -0.00009 0.00022 -0.00089 -0.00067 2.08272 A26 2.26042 -0.00020 0.00067 -0.00369 -0.00302 2.25740 A27 1.99156 -0.00002 -0.00033 -0.00008 -0.00041 1.99115 A28 2.03033 0.00022 -0.00028 0.00357 0.00329 2.03362 A29 2.12153 0.00080 0.00044 0.00294 0.00337 2.12490 A30 2.04971 -0.00008 0.00051 -0.00207 -0.00157 2.04813 A31 2.11086 -0.00072 -0.00081 -0.00152 -0.00234 2.10852 A32 2.14269 -0.00196 0.00149 -0.00866 -0.00717 2.13552 A33 2.08689 0.00186 -0.00066 0.00543 0.00477 2.09166 A34 2.05198 0.00011 -0.00071 0.00301 0.00230 2.05428 A35 2.12677 0.00043 -0.00024 -0.00006 -0.00030 2.12647 A36 2.09636 -0.00160 0.00240 -0.00815 -0.00575 2.09060 A37 2.05839 0.00117 -0.00206 0.00811 0.00606 2.06445 A38 2.08398 -0.00028 0.00037 -0.00063 -0.00026 2.08371 A39 2.07760 0.00010 -0.00013 0.00078 0.00065 2.07825 A40 2.12141 0.00018 -0.00023 -0.00019 -0.00042 2.12099 A41 2.09579 -0.00011 -0.00006 0.00017 0.00011 2.09590 A42 2.08826 -0.00002 0.00017 -0.00113 -0.00096 2.08730 A43 2.09914 0.00013 -0.00011 0.00095 0.00084 2.09998 A44 2.09778 0.00006 -0.00004 -0.00041 -0.00045 2.09733 A45 2.09755 0.00004 -0.00007 0.00078 0.00072 2.09827 A46 2.08767 -0.00009 0.00012 -0.00040 -0.00028 2.08739 A47 2.11003 -0.00020 0.00067 -0.00205 -0.00139 2.10864 A48 2.08683 0.00026 0.00003 0.00170 0.00173 2.08857 A49 2.08421 -0.00006 -0.00062 0.00047 -0.00016 2.08406 A50 2.06294 0.00008 -0.00035 0.00242 0.00206 2.06500 A51 2.03788 -0.00022 0.00099 -0.00281 -0.00182 2.03605 A52 2.18233 0.00014 -0.00062 0.00033 -0.00030 2.18203 D1 -3.12715 -0.00034 -0.00673 -0.02118 -0.02792 3.12811 D2 -1.05834 -0.00028 -0.00654 -0.02157 -0.02810 -1.08644 D3 1.08710 -0.00035 -0.00687 -0.02088 -0.02775 1.05935 D4 -3.08937 -0.00098 -0.01999 -0.05427 -0.07426 3.11956 D5 0.05471 -0.00076 -0.01816 -0.05283 -0.07099 -0.01628 D6 3.13993 0.00017 0.00160 -0.00037 0.00123 3.14116 D7 -0.00977 0.00019 0.00296 -0.00554 -0.00258 -0.01235 D8 -0.00400 -0.00004 -0.00013 -0.00172 -0.00185 -0.00586 D9 3.12948 -0.00002 0.00123 -0.00689 -0.00566 3.12382 D10 -3.14023 -0.00017 -0.00199 0.00110 -0.00089 -3.14112 D11 -0.00083 -0.00018 -0.00164 -0.00076 -0.00240 -0.00323 D12 0.00394 0.00006 -0.00009 0.00259 0.00250 0.00644 D13 -3.13984 0.00005 0.00027 0.00073 0.00099 -3.13885 D14 -0.00313 0.00001 0.00055 -0.00166 -0.00111 -0.00423 D15 3.12603 0.00005 0.00256 -0.00883 -0.00627 3.11976 D16 -3.13642 -0.00001 -0.00084 0.00363 0.00280 -3.13362 D17 -0.00726 0.00004 0.00117 -0.00353 -0.00236 -0.00962 D18 0.01035 -0.00001 -0.00077 0.00421 0.00344 0.01380 D19 -3.12490 -0.00001 -0.00130 0.00531 0.00402 -3.12088 D20 -3.11847 -0.00005 -0.00283 0.01156 0.00874 -3.10973 D21 0.02947 -0.00005 -0.00335 0.01267 0.00931 0.03878 D22 -0.01048 0.00003 0.00056 -0.00336 -0.00280 -0.01328 D23 -3.13989 -0.00004 0.00002 -0.00122 -0.00121 -3.14110 D24 3.12509 0.00003 0.00106 -0.00442 -0.00336 3.12173 D25 -0.00432 -0.00004 0.00052 -0.00228 -0.00176 -0.00608 D26 0.17175 -0.00004 0.00178 -0.00759 -0.00581 0.16595 D27 -3.01698 -0.00002 0.00329 -0.01261 -0.00932 -3.02630 D28 -2.96368 -0.00003 0.00127 -0.00651 -0.00525 -2.96893 D29 0.13077 -0.00002 0.00278 -0.01154 -0.00876 0.12201 D30 0.00324 -0.00006 -0.00013 -0.00007 -0.00020 0.00304 D31 -3.13620 -0.00005 -0.00047 0.00175 0.00128 -3.13492 D32 3.13277 0.00001 0.00041 -0.00219 -0.00178 3.13099 D33 -0.00667 0.00002 0.00006 -0.00036 -0.00030 -0.00697 D34 -3.04752 -0.00008 -0.00247 0.00022 -0.00225 -3.04978 D35 0.04434 -0.00016 0.00133 -0.01479 -0.01346 0.03087 D36 0.14208 -0.00009 -0.00401 0.00542 0.00142 0.14350 D37 -3.04924 -0.00017 -0.00021 -0.00958 -0.00979 -3.05903 D38 -2.46377 -0.00017 -0.00929 0.02385 0.01457 -2.44921 D39 0.74060 -0.00026 -0.01167 0.02803 0.01637 0.75697 D40 0.72928 -0.00011 -0.01326 0.03939 0.02613 0.75541 D41 -2.34953 -0.00020 -0.01563 0.04357 0.02793 -2.32160 D42 -3.07541 -0.00012 -0.00190 0.00596 0.00406 -3.07135 D43 0.12944 -0.00022 -0.00375 0.00760 0.00385 0.13329 D44 0.00459 0.00003 0.00043 0.00195 0.00238 0.00698 D45 -3.07374 -0.00007 -0.00142 0.00359 0.00218 -3.07156 D46 3.08655 -0.00003 0.00250 -0.00880 -0.00630 3.08025 D47 0.01516 -0.00015 0.00117 -0.01071 -0.00954 0.00563 D48 0.00450 -0.00004 0.00018 -0.00441 -0.00423 0.00027 D49 -3.06689 -0.00016 -0.00115 -0.00632 -0.00747 -3.07435 D50 -0.00803 0.00000 -0.00100 0.00269 0.00169 -0.00634 D51 -3.12831 0.00001 -0.00164 0.00477 0.00313 -3.12518 D52 3.07162 0.00001 0.00095 0.00053 0.00149 3.07311 D53 -0.04865 0.00002 0.00031 0.00261 0.00293 -0.04573 D54 -2.97388 0.00000 0.00514 -0.03250 -0.02737 -3.00125 D55 0.17642 -0.00012 0.00369 -0.02523 -0.02154 0.15489 D56 0.22852 -0.00008 0.00331 -0.03066 -0.02736 0.20117 D57 -2.90435 -0.00020 0.00186 -0.02339 -0.02153 -2.92588 D58 0.00237 -0.00004 0.00095 -0.00495 -0.00400 -0.00164 D59 -3.13641 0.00001 0.00089 -0.00353 -0.00264 -3.13905 D60 3.12209 -0.00005 0.00161 -0.00708 -0.00546 3.11663 D61 -0.01669 -0.00000 0.00155 -0.00565 -0.00410 -0.02079 D62 0.00656 0.00003 -0.00035 0.00254 0.00218 0.00875 D63 3.12742 0.00009 0.00069 0.00084 0.00153 3.12894 D64 -3.13787 -0.00002 -0.00029 0.00110 0.00081 -3.13706 D65 -0.01701 0.00004 0.00075 -0.00060 0.00015 -0.01686 D66 -0.01007 0.00001 -0.00022 0.00225 0.00203 -0.00804 D67 3.06142 0.00014 0.00113 0.00420 0.00533 3.06675 D68 -3.13104 -0.00005 -0.00126 0.00393 0.00267 -3.12837 D69 -0.05955 0.00008 0.00010 0.00588 0.00597 -0.05358 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.210866 0.001800 NO RMS Displacement 0.033519 0.001200 NO Predicted change in Energy=-1.056719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220535 -0.219925 0.112642 2 8 0 0.306515 0.354243 1.424985 3 6 0 1.426322 0.213014 2.138052 4 6 0 1.422753 0.835571 3.401973 5 6 0 2.520568 0.758292 4.226795 6 6 0 3.649257 0.047317 3.802047 7 6 0 3.667439 -0.562597 2.548906 8 6 0 2.564454 -0.486580 1.714917 9 1 0 2.596178 -0.971177 0.750368 10 1 0 4.542846 -1.113552 2.221621 11 7 0 4.803608 -0.092955 4.610428 12 6 0 4.977169 0.219448 5.857545 13 6 0 6.279715 0.106344 6.502611 14 6 0 6.428931 -0.362236 7.819758 15 6 0 7.658963 -0.388403 8.449290 16 6 0 8.786972 0.053132 7.763321 17 6 0 8.672240 0.513210 6.456980 18 6 0 7.429103 0.544221 5.833360 19 1 0 7.342292 0.969922 4.840595 20 1 0 9.546011 0.868016 5.925540 21 1 0 9.752349 0.031876 8.252346 22 1 0 7.724942 -0.772358 9.458202 23 7 0 5.266094 -0.916454 8.535716 24 8 0 5.386109 -1.175196 9.714706 25 8 0 4.241272 -1.095754 7.872083 26 1 0 4.129727 0.623679 6.390090 27 1 0 5.587932 -0.541669 4.140673 28 1 0 2.495406 1.264050 5.183318 29 1 0 0.540665 1.384791 3.703057 30 1 0 -0.777307 0.019544 -0.242682 31 1 0 0.963557 0.223746 -0.552965 32 1 0 0.344768 -1.303676 0.156722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435028 0.000000 3 C 2.396591 1.335057 0.000000 4 C 3.657745 2.320807 1.408931 0.000000 5 C 4.813868 3.593804 2.420238 1.375319 0.000000 6 C 5.043735 4.113216 2.781685 2.395563 1.399941 7 C 4.234850 3.660546 2.406861 2.778707 2.423917 8 C 2.851727 2.426794 1.401364 2.428523 2.803777 9 H 2.571917 2.730275 2.167150 3.416470 3.883597 10 H 4.891701 4.553630 3.388139 3.863585 3.407951 11 N 6.422676 5.529094 4.196704 3.708464 2.466590 12 C 7.471448 6.440556 5.142294 4.363864 2.997430 13 C 8.812027 7.843651 6.528107 5.808253 4.442472 14 C 9.897680 8.882029 7.592022 6.783316 5.425888 15 C 11.174001 10.195630 8.890402 8.115654 6.748887 16 C 11.488746 10.591663 9.265440 8.594491 7.229943 17 C 10.593368 9.763791 8.440770 7.873503 6.548042 18 C 9.234391 8.378611 7.056796 6.486352 5.169196 19 H 8.630684 7.845229 6.547928 6.093326 4.865240 20 H 11.042550 10.290153 8.983510 8.506278 7.228736 21 H 12.536893 11.659355 10.331512 9.672343 8.308514 22 H 11.998367 10.992491 9.707119 8.887121 7.536312 23 N 9.843322 8.762111 7.546499 6.648020 5.376754 24 O 10.945106 9.841795 8.660989 7.720231 6.485897 25 O 8.783071 7.690896 6.520424 5.626362 4.436940 26 H 7.443104 6.272305 5.055380 4.037505 2.699510 27 H 6.718446 6.005912 4.679641 4.448728 3.332572 28 H 5.752302 4.443429 3.394298 2.123056 1.082294 29 H 3.945717 2.511269 2.146320 1.081838 2.141686 30 H 1.085951 2.016881 3.249816 4.334706 5.603388 31 H 1.091768 2.088305 2.730538 4.028241 5.055307 32 H 1.091739 2.087737 2.719517 4.033619 5.054831 6 7 8 9 10 6 C 0.000000 7 C 1.393804 0.000000 8 C 2.412044 1.384879 0.000000 9 H 3.385121 2.132902 1.079905 0.000000 10 H 2.154963 1.084898 2.136324 2.444253 0.000000 11 N 1.416222 2.400275 3.681404 4.532558 2.610749 12 C 2.453172 3.643362 4.845724 5.759337 3.896853 13 C 3.770390 4.785735 6.089067 6.915041 4.778257 14 C 4.902686 5.953811 7.226253 8.064557 5.954908 15 C 6.153411 7.125809 8.444847 9.232812 7.001420 16 C 6.487514 7.333408 8.694493 9.410454 7.077018 17 C 5.700534 6.440376 7.796910 8.466839 6.134861 18 C 4.319766 5.114959 6.456697 7.175681 4.911552 19 H 3.945668 4.594018 5.892283 6.559224 4.363117 20 H 6.320956 6.928631 8.264770 8.858059 6.532786 21 H 7.553353 8.361147 9.729986 10.416169 8.051123 22 H 7.019627 8.015342 9.309713 10.107923 7.912664 23 N 5.094177 6.206674 7.348942 8.230618 6.358437 24 O 6.282574 7.394444 8.510732 9.390670 7.540637 25 O 4.268757 5.380498 6.410422 7.310313 5.658532 26 H 2.694626 4.046685 5.053711 6.058200 4.534839 27 H 2.054272 2.494485 3.876693 4.541942 2.258764 28 H 2.172492 3.413273 3.885779 4.965626 4.314702 29 H 3.385554 3.860194 3.398595 4.300475 4.945080 30 H 5.996255 5.280873 3.905857 3.653502 5.971660 31 H 5.119593 4.189381 2.865435 2.406651 4.722076 32 H 5.102276 4.160754 2.832423 2.351981 4.682287 11 12 13 14 15 11 N 0.000000 12 C 1.297313 0.000000 13 C 2.408105 1.457919 0.000000 14 C 3.607490 2.509233 1.405955 0.000000 15 C 4.793454 3.778709 2.436526 1.382018 0.000000 16 C 5.082250 4.263126 2.806877 2.395010 1.392089 17 C 4.329377 3.754886 2.427303 2.766948 2.410173 18 C 2.965599 2.473467 1.400259 2.401622 2.786703 19 H 2.761811 2.681642 2.153400 3.388847 3.868851 20 H 5.014317 4.615147 3.403211 3.849386 3.392470 21 H 6.145664 5.345335 3.889256 3.374547 2.144222 22 H 5.700587 4.636665 3.405336 2.128930 1.081516 23 N 4.037317 2.923414 2.491396 1.473751 2.451964 24 O 5.250162 4.121887 3.571894 2.310673 2.717754 25 O 3.458356 2.515883 2.734181 2.307951 3.537531 26 H 2.033440 1.079428 2.214214 2.881375 4.209528 27 H 1.018418 1.974836 2.545041 3.778245 4.782974 28 H 2.738150 2.775774 4.171548 5.006820 6.329257 29 H 4.602145 5.067781 6.512190 7.393984 8.737340 30 H 7.396753 8.388488 9.762586 10.820285 12.119714 31 H 6.442586 7.563315 8.834957 10.015796 11.235826 32 H 6.417366 7.501895 8.802389 9.829825 11.095127 16 17 18 19 20 16 C 0.000000 17 C 1.389734 0.000000 18 C 2.410338 1.391135 0.000000 19 H 3.386728 2.142440 1.083669 0.000000 20 H 2.148864 1.082494 2.143512 2.458428 0.000000 21 H 1.082382 2.149804 3.392855 4.281162 2.481075 22 H 2.163785 3.399616 3.867865 4.950177 4.299630 23 N 3.732730 4.238739 3.756981 4.639281 5.321188 24 O 4.108839 4.925662 4.711164 5.673194 5.986425 25 O 4.689900 4.921866 4.124098 4.803464 5.982114 26 H 4.888887 4.544349 3.346960 3.583489 5.441658 27 H 4.869417 3.998875 2.726583 2.419210 4.565014 28 H 6.906992 6.351319 5.028128 4.867882 7.100618 29 H 9.287660 8.629383 7.259154 6.908563 9.289927 30 H 12.472876 11.594099 10.224419 9.626568 12.055612 31 H 11.419086 10.423383 9.093466 8.386628 10.772401 32 H 11.444303 10.599109 9.264272 8.721998 11.075124 21 22 23 24 25 21 H 0.000000 22 H 2.492240 0.000000 23 N 4.594139 2.630148 0.000000 24 O 4.760207 2.387093 1.213000 0.000000 25 O 5.638096 3.841395 1.234025 2.170765 0.000000 26 H 5.952488 4.928265 2.875248 3.983405 2.272707 27 H 5.880236 5.735515 4.422719 5.613548 4.005487 28 H 7.974987 7.054759 4.865170 5.902504 3.980726 29 H 10.362506 9.454565 7.140027 8.134603 6.101505 30 H 13.529203 12.923718 10.698554 11.771350 9.606219 31 H 12.442395 12.121551 10.120078 11.266812 9.135969 32 H 12.483005 11.885570 9.725066 10.806788 8.645968 26 27 28 29 30 26 H 0.000000 27 H 2.923058 0.000000 28 H 2.130112 3.729805 0.000000 29 H 4.547614 5.420116 2.454946 0.000000 30 H 8.272704 7.748873 6.457625 4.378334 0.000000 31 H 7.641373 6.633320 6.027747 4.431770 1.780051 32 H 7.542909 6.628973 6.040292 4.454517 1.780306 31 32 31 H 0.000000 32 H 1.794317 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.545419 -0.176680 0.455166 2 8 0 -5.544023 0.489448 -0.327640 3 6 0 -4.257685 0.168843 -0.169762 4 6 0 -3.354448 0.858140 -1.002899 5 6 0 -2.003228 0.612324 -0.930222 6 6 0 -1.525782 -0.330908 -0.012512 7 6 0 -2.411785 -1.026578 0.808298 8 6 0 -3.773196 -0.782687 0.737807 9 1 0 -4.442555 -1.327761 1.386689 10 1 0 -2.039913 -1.756852 1.519224 11 7 0 -0.145864 -0.614875 0.131969 12 6 0 0.877904 0.001982 -0.372419 13 6 0 2.235765 -0.501969 -0.205762 14 6 0 3.329444 0.347904 0.035672 15 6 0 4.623186 -0.132267 0.110781 16 6 0 4.856262 -1.495400 -0.048766 17 6 0 3.794146 -2.361497 -0.279296 18 6 0 2.495734 -1.868995 -0.361911 19 1 0 1.685457 -2.544002 -0.611220 20 1 0 3.974065 -3.420229 -0.415338 21 1 0 5.867941 -1.875389 0.011787 22 1 0 5.429517 0.559331 0.313759 23 7 0 3.100062 1.780383 0.295154 24 8 0 4.062789 2.516048 0.352794 25 8 0 1.928341 2.133672 0.453502 26 1 0 0.682903 0.877288 -0.973234 27 1 0 0.054991 -1.393734 0.756639 28 1 0 -1.336316 1.142803 -1.597441 29 1 0 -3.750083 1.576613 -1.708336 30 1 0 -7.489891 0.266463 0.153695 31 1 0 -6.556485 -1.246819 0.239207 32 1 0 -6.381270 -0.002876 1.520408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9998651 0.1463276 0.1321272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.8391267259 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.75D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000129 0.000324 -0.001371 Ang= -0.16 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) = -876.405078667 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240488 -0.000326684 0.000115799 2 8 -0.000468594 0.000230512 -0.000725532 3 6 0.000370852 -0.000134025 0.000191815 4 6 0.000995523 0.000272414 0.000731262 5 6 -0.001387497 0.000415351 -0.001023642 6 6 0.000798248 -0.000185376 0.000245411 7 6 -0.001026604 -0.000129067 0.000028202 8 6 0.000554609 0.000069038 0.000277359 9 1 0.000001586 0.000168920 -0.000049268 10 1 0.000068761 -0.000006429 -0.000051206 11 7 0.000520241 -0.000538078 -0.001782150 12 6 -0.000066375 0.000365666 0.001386325 13 6 -0.000437650 0.000714242 -0.000551866 14 6 0.000792203 0.000348761 -0.000375725 15 6 0.000249261 -0.000204651 0.000573359 16 6 -0.000093456 0.000022877 -0.000120382 17 6 -0.000727462 0.000030671 0.000195601 18 6 0.000587251 -0.000009993 0.000285591 19 1 0.000053233 -0.000196994 0.000034689 20 1 -0.000013360 -0.000125740 -0.000050420 21 1 -0.000071754 -0.000027297 -0.000067071 22 1 -0.000059791 0.000121157 -0.000147895 23 7 0.000514870 -0.000688721 -0.000576195 24 8 0.000044068 0.000206040 0.000819041 25 8 -0.001000688 -0.000220042 0.000064145 26 1 0.000586137 -0.000092467 0.000063811 27 1 -0.000337234 0.000272216 0.000294100 28 1 -0.000255182 -0.000317135 -0.000070306 29 1 -0.000139235 -0.000089327 0.000001910 30 1 -0.000014046 0.000042271 0.000151722 31 1 0.000268861 0.000000779 0.000212098 32 1 -0.000066284 0.000011113 -0.000080582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782150 RMS 0.000470198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581052 RMS 0.000325619 Search for a local minimum. Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 DE= -4.05D-05 DEPred=-1.06D-04 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.37D-01 DXMaxT set to 9.11D-01 ITU= 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00278 0.00369 0.00578 0.01230 Eigenvalues --- 0.01290 0.01312 0.01340 0.01395 0.01649 Eigenvalues --- 0.01691 0.01721 0.01756 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01771 0.01785 0.01938 0.01971 0.02063 Eigenvalues --- 0.02603 0.09816 0.10169 0.10382 0.14605 Eigenvalues --- 0.15547 0.15940 0.15992 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16018 0.16096 0.16191 Eigenvalues --- 0.16299 0.16737 0.19604 0.21862 0.21993 Eigenvalues --- 0.22094 0.22524 0.22625 0.22992 0.23959 Eigenvalues --- 0.24674 0.24779 0.25176 0.25968 0.26035 Eigenvalues --- 0.26865 0.28387 0.30745 0.31612 0.32458 Eigenvalues --- 0.34305 0.34606 0.34784 0.34805 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34821 0.34835 Eigenvalues --- 0.34847 0.34979 0.35170 0.37152 0.37967 Eigenvalues --- 0.38365 0.38697 0.38823 0.40077 0.41369 Eigenvalues --- 0.41659 0.41769 0.41797 0.42092 0.43444 Eigenvalues --- 0.47821 0.58506 0.63385 0.71053 0.88317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-8.52105937D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40785 0.32091 0.27124 Iteration 1 RMS(Cart)= 0.02181452 RMS(Int)= 0.00015932 Iteration 2 RMS(Cart)= 0.00022017 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71181 -0.00025 0.00064 -0.00087 -0.00023 2.71158 R2 2.05215 -0.00003 -0.00010 0.00004 -0.00006 2.05209 R3 2.06314 0.00005 -0.00013 0.00017 0.00004 2.06318 R4 2.06309 -0.00002 -0.00016 0.00015 -0.00002 2.06307 R5 2.52289 0.00061 0.00135 -0.00020 0.00115 2.52404 R6 2.66249 0.00005 -0.00024 0.00061 0.00037 2.66286 R7 2.64819 -0.00015 -0.00079 0.00070 -0.00009 2.64811 R8 2.59898 -0.00093 -0.00094 -0.00071 -0.00165 2.59732 R9 2.04438 0.00007 -0.00015 0.00031 0.00017 2.04454 R10 2.64550 0.00080 0.00048 0.00120 0.00168 2.64719 R11 2.04524 -0.00020 -0.00031 -0.00004 -0.00035 2.04489 R12 2.63391 -0.00008 0.00036 -0.00018 0.00019 2.63409 R13 2.67627 0.00047 -0.00132 0.00148 0.00016 2.67643 R14 2.61704 -0.00056 -0.00086 -0.00014 -0.00100 2.61604 R15 2.05016 0.00007 0.00005 0.00015 0.00020 2.05036 R16 2.04072 -0.00003 -0.00032 0.00029 -0.00003 2.04070 R17 2.45157 0.00158 0.00223 -0.00004 0.00219 2.45375 R18 1.92453 -0.00052 -0.00096 0.00004 -0.00091 1.92362 R19 2.75507 -0.00011 -0.00278 0.00122 -0.00156 2.75350 R20 2.03982 -0.00046 -0.00134 0.00043 -0.00091 2.03891 R21 2.65687 0.00061 0.00147 -0.00007 0.00140 2.65827 R22 2.64611 -0.00010 0.00180 -0.00111 0.00069 2.64679 R23 2.61164 0.00010 0.00103 -0.00066 0.00037 2.61201 R24 2.78499 0.00076 0.00121 0.00171 0.00292 2.78790 R25 2.63067 -0.00034 -0.00120 0.00062 -0.00058 2.63009 R26 2.04377 -0.00018 -0.00075 0.00031 -0.00044 2.04333 R27 2.62622 -0.00027 -0.00050 0.00033 -0.00016 2.62605 R28 2.04541 -0.00009 -0.00018 0.00001 -0.00016 2.04524 R29 2.62886 -0.00056 -0.00227 0.00074 -0.00152 2.62734 R30 2.04562 -0.00003 0.00000 -0.00005 -0.00004 2.04557 R31 2.04784 -0.00011 -0.00036 0.00021 -0.00015 2.04769 R32 2.29224 0.00076 0.00002 0.00082 0.00084 2.29308 R33 2.33197 0.00083 -0.00155 0.00117 -0.00038 2.33159 A1 1.84009 -0.00016 -0.00111 0.00081 -0.00030 1.83979 A2 1.93282 -0.00037 -0.00097 0.00010 -0.00087 1.93195 A3 1.93204 0.00020 -0.00037 0.00025 -0.00012 1.93192 A4 1.91374 0.00029 0.00122 -0.00024 0.00098 1.91471 A5 1.91418 0.00003 0.00089 -0.00036 0.00054 1.91472 A6 1.92898 0.00002 0.00032 -0.00051 -0.00019 1.92879 A7 2.09022 -0.00018 -0.00073 0.00050 -0.00023 2.08999 A8 2.01559 0.00022 -0.00071 0.00152 0.00081 2.01640 A9 2.18066 -0.00009 0.00006 -0.00027 -0.00021 2.18045 A10 2.08692 -0.00013 0.00064 -0.00126 -0.00061 2.08631 A11 2.10733 0.00004 -0.00009 0.00029 0.00019 2.10752 A12 2.06696 -0.00010 0.00056 -0.00112 -0.00056 2.06640 A13 2.10884 0.00006 -0.00044 0.00084 0.00041 2.10925 A14 2.08304 0.00031 0.00015 0.00093 0.00109 2.08413 A15 2.07741 -0.00031 -0.00056 -0.00043 -0.00099 2.07643 A16 2.12259 -0.00000 0.00046 -0.00051 -0.00004 2.12255 A17 2.10080 -0.00065 -0.00085 -0.00123 -0.00207 2.09873 A18 2.13445 0.00100 0.00195 0.00090 0.00284 2.13730 A19 2.04791 -0.00035 -0.00110 0.00033 -0.00077 2.04715 A20 2.10253 0.00032 0.00085 0.00037 0.00122 2.10375 A21 2.09900 -0.00015 -0.00046 -0.00011 -0.00057 2.09842 A22 2.08158 -0.00017 -0.00037 -0.00023 -0.00060 2.08098 A23 2.08566 0.00010 -0.00068 0.00089 0.00021 2.08587 A24 2.11481 -0.00011 0.00008 -0.00050 -0.00042 2.11438 A25 2.08272 0.00001 0.00060 -0.00039 0.00021 2.08293 A26 2.25740 0.00057 0.00243 -0.00107 0.00137 2.25876 A27 1.99115 -0.00020 -0.00008 -0.00064 -0.00071 1.99044 A28 2.03362 -0.00036 -0.00222 0.00161 -0.00060 2.03302 A29 2.12490 -0.00008 -0.00157 0.00250 0.00096 2.12586 A30 2.04813 0.00042 0.00142 0.00016 0.00161 2.04975 A31 2.10852 -0.00034 0.00061 -0.00301 -0.00237 2.10614 A32 2.13552 0.00036 0.00568 -0.00470 0.00097 2.13650 A33 2.09166 0.00008 -0.00346 0.00452 0.00106 2.09272 A34 2.05428 -0.00044 -0.00205 0.00026 -0.00179 2.05249 A35 2.12647 0.00020 -0.00005 0.00069 0.00063 2.12710 A36 2.09060 0.00081 0.00571 -0.00247 0.00324 2.09384 A37 2.06445 -0.00100 -0.00556 0.00178 -0.00378 2.06067 A38 2.08371 -0.00019 0.00051 -0.00054 -0.00003 2.08369 A39 2.07825 0.00006 -0.00051 0.00017 -0.00034 2.07791 A40 2.12099 0.00013 0.00003 0.00033 0.00036 2.12135 A41 2.09590 -0.00002 -0.00012 -0.00025 -0.00037 2.09553 A42 2.08730 0.00002 0.00073 -0.00047 0.00025 2.08756 A43 2.09998 -0.00001 -0.00060 0.00071 0.00011 2.10009 A44 2.09733 0.00035 0.00023 0.00033 0.00057 2.09789 A45 2.09827 -0.00015 -0.00049 0.00032 -0.00017 2.09810 A46 2.08739 -0.00020 0.00028 -0.00063 -0.00035 2.08705 A47 2.10864 0.00010 0.00146 -0.00050 0.00096 2.10960 A48 2.08857 -0.00002 -0.00099 0.00118 0.00019 2.08875 A49 2.08406 -0.00007 -0.00051 -0.00050 -0.00101 2.08304 A50 2.06500 -0.00059 -0.00156 -0.00026 -0.00181 2.06319 A51 2.03605 0.00099 0.00203 0.00121 0.00325 2.03930 A52 2.18203 -0.00040 -0.00042 -0.00100 -0.00141 2.18061 D1 3.12811 0.00016 0.01007 0.00181 0.01188 3.13999 D2 -1.08644 0.00022 0.01036 0.00205 0.01241 -1.07402 D3 1.05935 0.00012 0.00984 0.00163 0.01147 1.07082 D4 3.11956 0.00040 0.02478 -0.00168 0.02310 -3.14053 D5 -0.01628 0.00038 0.02460 -0.00034 0.02427 0.00799 D6 3.14116 -0.00005 0.00081 -0.00065 0.00015 3.14131 D7 -0.01235 0.00008 0.00437 0.00064 0.00500 -0.00735 D8 -0.00586 -0.00003 0.00097 -0.00191 -0.00094 -0.00680 D9 3.12382 0.00010 0.00453 -0.00062 0.00390 3.12772 D10 -3.14112 0.00006 -0.00138 0.00141 0.00003 -3.14109 D11 -0.00323 0.00010 -0.00015 0.00141 0.00126 -0.00197 D12 0.00644 0.00004 -0.00156 0.00279 0.00123 0.00767 D13 -3.13885 0.00008 -0.00033 0.00279 0.00246 -3.13639 D14 -0.00423 0.00005 0.00119 0.00074 0.00193 -0.00231 D15 3.11976 0.00015 0.00617 0.00063 0.00680 3.12657 D16 -3.13362 -0.00008 -0.00246 -0.00057 -0.00303 -3.13666 D17 -0.00962 0.00002 0.00252 -0.00067 0.00184 -0.00778 D18 0.01380 -0.00009 -0.00278 -0.00046 -0.00324 0.01056 D19 -3.12088 -0.00011 -0.00362 -0.00045 -0.00407 -3.12495 D20 -3.10973 -0.00019 -0.00789 -0.00036 -0.00824 -3.11797 D21 0.03878 -0.00020 -0.00873 -0.00034 -0.00907 0.02970 D22 -0.01328 0.00010 0.00219 0.00138 0.00358 -0.00971 D23 -3.14110 -0.00002 0.00073 -0.00145 -0.00072 3.14137 D24 3.12173 0.00012 0.00301 0.00137 0.00438 3.12611 D25 -0.00608 -0.00000 0.00154 -0.00146 0.00008 -0.00600 D26 0.16595 0.00003 0.00515 -0.00676 -0.00161 0.16434 D27 -3.02630 0.00003 0.00868 -0.00899 -0.00031 -3.02661 D28 -2.96893 0.00002 0.00433 -0.00674 -0.00241 -2.97134 D29 0.12201 0.00002 0.00786 -0.00897 -0.00111 0.12089 D30 0.00304 -0.00007 -0.00000 -0.00254 -0.00254 0.00050 D31 -3.13492 -0.00011 -0.00121 -0.00254 -0.00375 -3.13867 D32 3.13099 0.00005 0.00145 0.00027 0.00171 3.13270 D33 -0.00697 0.00001 0.00024 0.00027 0.00051 -0.00646 D34 -3.04978 0.00001 -0.00104 -0.00050 -0.00154 -3.05132 D35 0.03087 -0.00004 0.00925 -0.00699 0.00226 0.03314 D36 0.14350 0.00001 -0.00469 0.00183 -0.00287 0.14063 D37 -3.05903 -0.00004 0.00560 -0.00466 0.00094 -3.05810 D38 -2.44921 0.00001 -0.01755 -0.00557 -0.02311 -2.47232 D39 0.75697 -0.00006 -0.02090 -0.00694 -0.02783 0.72914 D40 0.75541 0.00003 -0.02820 0.00102 -0.02718 0.72823 D41 -2.32160 -0.00003 -0.03155 -0.00035 -0.03190 -2.35350 D42 -3.07135 0.00006 -0.00423 0.00300 -0.00121 -3.07256 D43 0.13329 0.00009 -0.00588 0.00300 -0.00287 0.13043 D44 0.00698 0.00014 -0.00100 0.00450 0.00349 0.01047 D45 -3.07156 0.00017 -0.00266 0.00449 0.00184 -3.06972 D46 3.08025 -0.00000 0.00613 -0.00364 0.00251 3.08276 D47 0.00563 -0.00007 0.00677 -0.00665 0.00014 0.00577 D48 0.00027 -0.00009 0.00268 -0.00476 -0.00208 -0.00181 D49 -3.07435 -0.00016 0.00332 -0.00776 -0.00445 -3.07880 D50 -0.00634 -0.00011 -0.00196 -0.00091 -0.00287 -0.00921 D51 -3.12518 -0.00007 -0.00343 0.00102 -0.00242 -3.12759 D52 3.07311 -0.00007 0.00003 -0.00105 -0.00101 3.07210 D53 -0.04573 -0.00004 -0.00143 0.00087 -0.00055 -0.04628 D54 -3.00125 0.00038 0.02114 0.00528 0.02642 -2.97483 D55 0.15489 -0.00012 0.01630 0.00819 0.02448 0.17937 D56 0.20117 0.00037 0.01937 0.00531 0.02468 0.22585 D57 -2.92588 -0.00013 0.01453 0.00821 0.02275 -2.90313 D58 -0.00164 0.00002 0.00328 -0.00252 0.00076 -0.00088 D59 -3.13905 0.00007 0.00242 -0.00016 0.00226 -3.13679 D60 3.11663 -0.00002 0.00478 -0.00450 0.00028 3.11691 D61 -0.02079 0.00003 0.00392 -0.00214 0.00178 -0.01901 D62 0.00875 0.00004 -0.00163 0.00224 0.00060 0.00935 D63 3.12894 0.00011 -0.00024 0.00348 0.00325 3.13219 D64 -3.13706 -0.00002 -0.00076 -0.00015 -0.00091 -3.13796 D65 -0.01686 0.00006 0.00063 0.00110 0.00174 -0.01512 D66 -0.00804 0.00000 -0.00141 0.00150 0.00010 -0.00794 D67 3.06675 0.00008 -0.00207 0.00456 0.00250 3.06925 D68 -3.12837 -0.00007 -0.00278 0.00025 -0.00253 -3.13090 D69 -0.05358 0.00000 -0.00344 0.00331 -0.00013 -0.05371 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.103738 0.001800 NO RMS Displacement 0.021829 0.001200 NO Predicted change in Energy=-4.266377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222018 -0.222065 0.108034 2 8 0 0.307351 0.358910 1.417285 3 6 0 1.426061 0.217940 2.133259 4 6 0 1.412725 0.822353 3.406106 5 6 0 2.507677 0.743364 4.233112 6 6 0 3.646539 0.050677 3.802411 7 6 0 3.672708 -0.542036 2.541074 8 6 0 2.572622 -0.464046 1.704325 9 1 0 2.612890 -0.932577 0.732204 10 1 0 4.555032 -1.078307 2.207682 11 7 0 4.802413 -0.087677 4.609094 12 6 0 4.974875 0.211367 5.860835 13 6 0 6.277657 0.101571 6.504123 14 6 0 6.429865 -0.355726 7.825677 15 6 0 7.661608 -0.379851 8.452369 16 6 0 8.789375 0.048916 7.758567 17 6 0 8.672454 0.495154 6.447720 18 6 0 7.428402 0.525836 5.827715 19 1 0 7.342397 0.939170 4.829755 20 1 0 9.546640 0.837353 5.908792 21 1 0 9.756308 0.027343 8.244301 22 1 0 7.728330 -0.752837 9.465090 23 7 0 5.268906 -0.899720 8.555566 24 8 0 5.389630 -1.120300 9.742669 25 8 0 4.245745 -1.108736 7.898465 26 1 0 4.125134 0.598852 6.401133 27 1 0 5.590700 -0.521751 4.133305 28 1 0 2.471253 1.230067 5.198903 29 1 0 0.522678 1.355256 3.713340 30 1 0 -0.770076 0.029160 -0.255080 31 1 0 0.976166 0.207311 -0.554461 32 1 0 0.331298 -1.307087 0.159629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434904 0.000000 3 C 2.396843 1.335665 0.000000 4 C 3.658670 2.322077 1.409125 0.000000 5 C 4.813788 3.594179 2.419783 1.374445 0.000000 6 C 5.044815 4.115096 2.782907 2.396345 1.400830 7 C 4.234303 3.660633 2.406512 2.778014 2.423333 8 C 2.851673 2.427158 1.401317 2.428217 2.803002 9 H 2.571125 2.729978 2.166843 3.416127 3.882809 10 H 4.890469 4.553363 3.387663 3.863007 3.407714 11 N 6.423210 5.531064 4.197966 3.710165 2.469374 12 C 7.474773 6.446137 5.146742 4.368971 3.003259 13 C 8.813936 7.847720 6.531155 5.812470 4.447712 14 C 9.905415 8.891759 7.600709 6.789122 5.431213 15 C 11.180354 10.204081 8.897784 8.121490 6.754757 16 C 11.489286 10.594937 9.267743 8.599831 7.236769 17 C 10.588479 9.762110 8.438106 7.877953 6.555194 18 C 9.230713 8.377894 7.054920 6.491570 5.177220 19 H 8.622234 7.840505 6.541735 6.099298 4.875330 20 H 11.032667 10.284309 8.976755 8.510243 7.236279 21 H 12.536496 11.661941 10.333160 9.677580 8.315346 22 H 12.007536 11.003366 9.716828 8.892659 7.541049 23 N 9.863624 8.783862 7.567209 6.659775 5.385881 24 O 10.969833 9.865579 8.683542 7.729277 6.491080 25 O 8.812910 7.724677 6.553495 5.651230 4.459369 26 H 7.450591 6.282657 5.064074 4.046888 2.708757 27 H 6.716797 6.005506 4.678841 4.448697 3.333993 28 H 5.751929 4.443199 3.393376 2.121516 1.082108 29 H 3.946716 2.512159 2.146217 1.081926 2.141214 30 H 1.085917 2.016529 3.250049 4.335673 5.603358 31 H 1.091789 2.087600 2.725134 4.031743 5.055070 32 H 1.091731 2.087538 2.723862 4.030336 5.053141 6 7 8 9 10 6 C 0.000000 7 C 1.393903 0.000000 8 C 2.412510 1.384349 0.000000 9 H 3.385467 2.132545 1.079890 0.000000 10 H 2.154791 1.085004 2.135565 2.443397 0.000000 11 N 1.416307 2.399872 3.681210 4.531903 2.609468 12 C 2.455078 3.644731 4.848049 5.761114 3.896800 13 C 3.771554 4.785995 6.089768 6.914842 4.776919 14 C 4.909046 5.963527 7.236091 8.075854 5.966489 15 C 6.158591 7.133094 8.452276 9.240996 7.009619 16 C 6.488446 7.331558 8.692813 9.406491 7.071960 17 C 5.696932 6.429238 7.786386 8.451263 6.116115 18 C 4.316262 5.103684 6.446767 7.161030 4.892255 19 H 3.937540 4.571504 5.872656 6.531585 4.326070 20 H 6.314023 6.909943 8.246703 8.832135 6.502624 21 H 7.553821 8.358300 9.727184 10.410642 8.044657 22 H 7.026563 8.027111 9.321706 10.122417 7.927529 23 N 5.111537 6.232969 7.375585 8.261991 6.390394 24 O 6.300494 7.425981 8.542903 9.430483 7.581184 25 O 4.298947 5.417671 6.448437 7.352044 5.699263 26 H 2.698686 4.050478 5.059649 6.063738 4.536817 27 H 2.053515 2.492851 3.874541 4.539121 2.256189 28 H 2.173119 3.412902 3.884889 4.964724 4.314873 29 H 3.386498 3.859613 3.398275 4.300040 4.944605 30 H 5.997515 5.280442 3.905912 3.652961 5.970633 31 H 5.112510 4.173151 2.846314 2.373545 4.700056 32 H 5.109228 4.173919 2.849620 2.381966 4.699659 11 12 13 14 15 11 N 0.000000 12 C 1.298470 0.000000 13 C 2.409003 1.457092 0.000000 14 C 3.614810 2.509820 1.406695 0.000000 15 C 4.799075 3.779434 2.437775 1.382214 0.000000 16 C 5.082686 4.263589 2.808047 2.394895 1.391782 17 C 4.324055 3.754605 2.427579 2.766219 2.409577 18 C 2.959265 2.473819 1.400622 2.401266 2.786299 19 H 2.748568 2.682906 2.153776 3.388955 3.868467 20 H 5.005255 4.614672 3.403240 3.848658 3.391859 21 H 6.145652 5.345735 3.890339 3.374494 2.144031 22 H 5.708250 4.637010 3.406140 2.128705 1.081284 23 N 4.056066 2.929598 2.495712 1.475294 2.450701 24 O 5.269225 4.124803 3.573477 2.311174 2.715700 25 O 3.488897 2.535003 2.745487 2.311428 3.536411 26 H 2.035051 1.078947 2.211618 2.872687 4.203817 27 H 1.017935 1.975110 2.545824 3.790167 4.791983 28 H 2.742013 2.782809 4.179213 5.008522 6.333772 29 H 4.604408 5.073685 6.517667 7.398218 8.742615 30 H 7.397735 8.392978 9.765378 10.829862 12.127665 31 H 6.433466 7.559478 8.828397 10.014317 11.232225 32 H 6.424607 7.508146 8.808866 9.842047 11.106878 16 17 18 19 20 16 C 0.000000 17 C 1.389648 0.000000 18 C 2.409957 1.390329 0.000000 19 H 3.385888 2.141030 1.083589 0.000000 20 H 2.148663 1.082471 2.142557 2.456293 0.000000 21 H 1.082295 2.149719 3.392275 4.279897 2.480862 22 H 2.163526 3.399026 3.867229 4.949562 4.299094 23 N 3.732133 4.239437 3.759894 4.643549 5.321827 24 O 4.106335 4.923751 4.710968 5.673750 5.984292 25 O 4.690874 4.926751 4.133901 4.816654 5.987115 26 H 4.888783 4.548741 3.353464 3.596641 5.449038 27 H 4.868234 3.985953 2.710279 2.384906 4.544115 28 H 6.918502 6.368245 5.046253 4.893766 7.121747 29 H 9.295626 8.639182 7.269631 6.923011 9.301620 30 H 12.474054 11.589049 10.220671 9.617478 12.044963 31 H 11.409547 10.408950 9.081022 8.369844 10.752842 32 H 11.450837 10.600143 9.265834 8.718443 11.071315 21 22 23 24 25 21 H 0.000000 22 H 2.492329 0.000000 23 N 4.592724 2.626323 0.000000 24 O 4.757107 2.383610 1.213444 0.000000 25 O 5.637072 3.835280 1.233826 2.170183 0.000000 26 H 5.952648 4.919138 2.862781 3.964884 2.274293 27 H 5.878272 5.748982 4.450033 5.644790 4.041025 28 H 7.987054 7.054723 4.861075 5.889565 3.988291 29 H 10.370771 9.457701 7.145541 8.134397 6.119458 30 H 13.529384 12.935073 10.721922 11.799078 9.640206 31 H 12.431472 12.120437 10.131422 11.281494 9.158280 32 H 12.488933 11.900205 9.748727 10.837725 8.674781 26 27 28 29 30 26 H 0.000000 27 H 2.923470 0.000000 28 H 2.139886 3.733003 0.000000 29 H 4.557858 5.420736 2.453469 0.000000 30 H 8.282077 7.747316 6.457114 4.379281 0.000000 31 H 7.645233 6.618202 6.031791 4.442697 1.780653 32 H 7.548653 6.638386 6.034139 4.444497 1.780607 31 32 31 H 0.000000 32 H 1.794207 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.549954 -0.175755 0.456760 2 8 0 -5.550232 0.493549 -0.325249 3 6 0 -4.263048 0.172109 -0.170861 4 6 0 -3.357565 0.884889 -0.981836 5 6 0 -2.006983 0.640199 -0.910057 6 6 0 -1.529738 -0.327808 -0.017015 7 6 0 -2.418605 -1.044895 0.782151 8 6 0 -3.779797 -0.802591 0.712381 9 1 0 -4.450831 -1.367495 1.342268 10 1 0 -2.048665 -1.794741 1.473605 11 7 0 -0.150631 -0.617877 0.123871 12 6 0 0.877559 0.008937 -0.361882 13 6 0 2.233284 -0.500691 -0.202492 14 6 0 3.332904 0.343462 0.036322 15 6 0 4.624848 -0.142898 0.105978 16 6 0 4.850552 -1.507021 -0.053036 17 6 0 3.783042 -2.367672 -0.278479 18 6 0 2.487484 -1.869333 -0.357228 19 1 0 1.673549 -2.542041 -0.600413 20 1 0 3.956727 -3.427848 -0.411161 21 1 0 5.860255 -1.892326 0.005290 22 1 0 5.434961 0.545116 0.304793 23 7 0 3.116675 1.779246 0.297592 24 8 0 4.085273 2.509693 0.324258 25 8 0 1.952677 2.141946 0.487019 26 1 0 0.689070 0.900589 -0.939424 27 1 0 0.046329 -1.412989 0.728185 28 1 0 -1.338849 1.194401 -1.556134 29 1 0 -3.751885 1.624046 -1.666468 30 1 0 -7.496042 0.260039 0.149813 31 1 0 -6.552130 -1.246835 0.245135 32 1 0 -6.390449 0.003421 1.521810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9981694 0.1460930 0.1317329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0435862448 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.76D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002893 -0.000100 0.000763 Ang= -0.34 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) = -876.405125002 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040503 0.000022558 -0.000026427 2 8 -0.000049442 -0.000017644 0.000025209 3 6 0.000056005 0.000017312 -0.000125593 4 6 0.000261754 0.000039950 0.000212019 5 6 -0.000385951 0.000134905 -0.000347876 6 6 0.000427792 -0.000061842 0.000242865 7 6 -0.000307166 0.000051771 -0.000026505 8 6 0.000118075 -0.000080269 0.000096650 9 1 -0.000020129 0.000007157 0.000013673 10 1 0.000024326 -0.000017538 -0.000030575 11 7 -0.000187562 -0.000145536 -0.000654122 12 6 0.000189821 0.000099270 0.000632028 13 6 -0.000347025 0.000013557 -0.000429356 14 6 0.000272352 0.000305017 -0.000055394 15 6 -0.000068264 -0.000115854 0.000269520 16 6 -0.000010327 -0.000028661 -0.000120493 17 6 -0.000260914 -0.000040954 0.000034182 18 6 0.000284253 -0.000009312 0.000156240 19 1 0.000021489 0.000042088 0.000052174 20 1 -0.000001134 -0.000018148 -0.000007074 21 1 -0.000020254 0.000018093 -0.000026677 22 1 -0.000036779 0.000066166 -0.000034509 23 7 0.000054441 -0.000498198 -0.000130696 24 8 0.000319593 0.000180335 0.000517455 25 8 -0.000331225 0.000191023 -0.000508204 26 1 0.000102433 -0.000092979 0.000026981 27 1 -0.000113383 0.000050872 0.000113001 28 1 -0.000065669 -0.000103157 0.000022317 29 1 -0.000034838 -0.000020754 0.000007868 30 1 0.000005192 0.000036636 0.000077229 31 1 0.000011855 -0.000012477 -0.000006528 32 1 0.000050177 -0.000013384 0.000030615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654122 RMS 0.000195177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517266 RMS 0.000125164 Search for a local minimum. Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 15 DE= -4.63D-05 DEPred=-4.27D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 1.5325D+00 2.6210D-01 Trust test= 1.09D+00 RLast= 8.74D-02 DXMaxT set to 9.11D-01 ITU= 1 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00283 0.00370 0.00612 0.01287 Eigenvalues --- 0.01298 0.01313 0.01340 0.01586 0.01655 Eigenvalues --- 0.01686 0.01723 0.01753 0.01759 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01771 0.01790 0.01842 0.02061 0.02065 Eigenvalues --- 0.02668 0.09783 0.10312 0.10385 0.14744 Eigenvalues --- 0.15547 0.15888 0.15986 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.16055 0.16191 Eigenvalues --- 0.16295 0.16811 0.19104 0.21570 0.22014 Eigenvalues --- 0.22094 0.22269 0.22666 0.22960 0.23919 Eigenvalues --- 0.24553 0.24775 0.25008 0.25395 0.26005 Eigenvalues --- 0.26380 0.28254 0.31001 0.31611 0.32356 Eigenvalues --- 0.34545 0.34651 0.34790 0.34804 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34819 0.34822 Eigenvalues --- 0.34848 0.35027 0.35345 0.37341 0.37898 Eigenvalues --- 0.38374 0.38569 0.38823 0.40156 0.40926 Eigenvalues --- 0.41687 0.41780 0.41793 0.42032 0.42991 Eigenvalues --- 0.48014 0.59397 0.64528 0.68868 0.85385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.12140181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00018 -0.04076 0.00506 0.03551 Iteration 1 RMS(Cart)= 0.00436297 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71158 -0.00009 0.00006 -0.00036 -0.00031 2.71127 R2 2.05209 -0.00002 -0.00001 -0.00004 -0.00005 2.05204 R3 2.06318 0.00001 -0.00001 0.00006 0.00005 2.06323 R4 2.06307 0.00002 -0.00001 0.00008 0.00006 2.06314 R5 2.52404 -0.00010 0.00014 -0.00039 -0.00025 2.52379 R6 2.66286 -0.00001 -0.00002 0.00036 0.00035 2.66321 R7 2.64811 -0.00008 -0.00007 0.00001 -0.00006 2.64805 R8 2.59732 -0.00033 -0.00008 -0.00090 -0.00097 2.59635 R9 2.04454 0.00002 -0.00001 0.00012 0.00010 2.04465 R10 2.64719 0.00017 0.00004 0.00075 0.00080 2.64798 R11 2.04489 -0.00002 -0.00003 -0.00004 -0.00007 2.04482 R12 2.63409 -0.00001 0.00004 0.00010 0.00014 2.63423 R13 2.67643 -0.00020 -0.00010 -0.00084 -0.00094 2.67549 R14 2.61604 -0.00021 -0.00007 -0.00045 -0.00052 2.61552 R15 2.05036 0.00004 0.00000 0.00016 0.00016 2.05052 R16 2.04070 -0.00002 -0.00003 0.00003 0.00000 2.04070 R17 2.45375 0.00041 0.00020 0.00076 0.00095 2.45471 R18 1.92362 -0.00016 -0.00009 -0.00030 -0.00039 1.92323 R19 2.75350 -0.00024 -0.00024 -0.00098 -0.00123 2.75228 R20 2.03891 -0.00010 -0.00012 -0.00034 -0.00045 2.03846 R21 2.65827 -0.00005 0.00015 0.00021 0.00036 2.65863 R22 2.64679 -0.00001 0.00016 -0.00008 0.00008 2.64687 R23 2.61201 -0.00011 0.00009 -0.00034 -0.00024 2.61176 R24 2.78790 -0.00005 0.00013 0.00027 0.00040 2.78831 R25 2.63009 -0.00003 -0.00011 0.00007 -0.00004 2.63005 R26 2.04333 -0.00006 -0.00007 -0.00009 -0.00016 2.04317 R27 2.62605 -0.00005 -0.00004 -0.00004 -0.00009 2.62597 R28 2.04524 -0.00003 -0.00002 -0.00007 -0.00009 2.04515 R29 2.62734 -0.00019 -0.00020 -0.00037 -0.00057 2.62677 R30 2.04557 -0.00000 0.00000 -0.00000 -0.00000 2.04557 R31 2.04769 -0.00003 -0.00003 -0.00001 -0.00004 2.04765 R32 2.29308 0.00051 -0.00000 0.00082 0.00082 2.29390 R33 2.33159 0.00051 -0.00015 0.00049 0.00035 2.33194 A1 1.83979 -0.00011 -0.00009 -0.00027 -0.00035 1.83944 A2 1.93195 0.00003 -0.00006 0.00008 0.00002 1.93196 A3 1.93192 -0.00004 -0.00007 -0.00013 -0.00020 1.93172 A4 1.91471 0.00005 0.00009 0.00025 0.00035 1.91506 A5 1.91472 0.00007 0.00009 0.00029 0.00038 1.91510 A6 1.92879 -0.00000 0.00002 -0.00021 -0.00019 1.92860 A7 2.08999 -0.00016 -0.00006 -0.00017 -0.00023 2.08976 A8 2.01640 -0.00001 -0.00005 0.00036 0.00031 2.01671 A9 2.18045 -0.00002 -0.00000 0.00001 0.00001 2.18046 A10 2.08631 0.00002 0.00005 -0.00036 -0.00030 2.08601 A11 2.10752 -0.00001 -0.00000 0.00015 0.00015 2.10767 A12 2.06640 -0.00001 0.00005 -0.00044 -0.00039 2.06600 A13 2.10925 0.00002 -0.00004 0.00030 0.00026 2.10950 A14 2.08413 0.00007 0.00001 0.00051 0.00052 2.08465 A15 2.07643 -0.00006 -0.00005 -0.00030 -0.00035 2.07608 A16 2.12255 -0.00001 0.00005 -0.00018 -0.00014 2.12242 A17 2.09873 -0.00015 -0.00008 -0.00097 -0.00105 2.09768 A18 2.13730 0.00022 0.00018 0.00107 0.00125 2.13854 A19 2.04715 -0.00007 -0.00010 -0.00010 -0.00020 2.04694 A20 2.10375 0.00008 0.00008 0.00062 0.00070 2.10445 A21 2.09842 -0.00002 -0.00004 -0.00018 -0.00022 2.09821 A22 2.08098 -0.00006 -0.00004 -0.00044 -0.00048 2.08050 A23 2.08587 -0.00002 -0.00006 0.00006 0.00001 2.08587 A24 2.11438 -0.00001 0.00000 -0.00017 -0.00017 2.11422 A25 2.08293 0.00003 0.00005 0.00011 0.00016 2.08309 A26 2.25876 0.00013 0.00021 0.00066 0.00087 2.25963 A27 1.99044 -0.00003 -0.00003 -0.00021 -0.00024 1.99020 A28 2.03302 -0.00010 -0.00017 -0.00046 -0.00063 2.03239 A29 2.12586 0.00007 -0.00008 0.00024 0.00016 2.12603 A30 2.04975 0.00004 0.00013 0.00030 0.00043 2.05017 A31 2.10614 -0.00010 -0.00001 -0.00042 -0.00043 2.10572 A32 2.13650 -0.00030 0.00048 -0.00115 -0.00067 2.13582 A33 2.09272 0.00046 -0.00028 0.00183 0.00155 2.09427 A34 2.05249 -0.00016 -0.00018 -0.00079 -0.00098 2.05151 A35 2.12710 0.00027 -0.00002 0.00127 0.00125 2.12835 A36 2.09384 -0.00023 0.00054 -0.00068 -0.00015 2.09369 A37 2.06067 -0.00004 -0.00051 -0.00065 -0.00116 2.05952 A38 2.08369 -0.00021 0.00006 -0.00088 -0.00082 2.08286 A39 2.07791 0.00008 -0.00004 0.00015 0.00010 2.07801 A40 2.12135 0.00013 -0.00001 0.00074 0.00072 2.12207 A41 2.09553 0.00000 -0.00001 -0.00008 -0.00009 2.09544 A42 2.08756 0.00002 0.00006 0.00009 0.00015 2.08771 A43 2.10009 -0.00002 -0.00005 -0.00001 -0.00006 2.10003 A44 2.09789 0.00013 0.00001 0.00062 0.00063 2.09852 A45 2.09810 -0.00006 -0.00004 -0.00021 -0.00025 2.09785 A46 2.08705 -0.00007 0.00003 -0.00041 -0.00038 2.08666 A47 2.10960 -0.00003 0.00014 -0.00013 0.00001 2.10961 A48 2.08875 0.00004 -0.00007 0.00021 0.00014 2.08889 A49 2.08304 -0.00001 -0.00007 -0.00009 -0.00016 2.08288 A50 2.06319 -0.00027 -0.00013 -0.00154 -0.00167 2.06153 A51 2.03930 -0.00025 0.00020 -0.00050 -0.00030 2.03900 A52 2.18061 0.00052 -0.00007 0.00208 0.00201 2.18262 D1 3.13999 -0.00002 0.00029 -0.00179 -0.00150 3.13849 D2 -1.07402 -0.00001 0.00032 -0.00161 -0.00128 -1.07531 D3 1.07082 -0.00002 0.00026 -0.00191 -0.00165 1.06918 D4 -3.14053 -0.00001 0.00050 0.00042 0.00092 -3.13960 D5 0.00799 -0.00005 0.00060 -0.00183 -0.00122 0.00676 D6 3.14131 -0.00001 0.00015 -0.00094 -0.00078 3.14053 D7 -0.00735 0.00002 0.00048 0.00074 0.00121 -0.00614 D8 -0.00680 0.00002 0.00006 0.00118 0.00124 -0.00556 D9 3.12772 0.00005 0.00038 0.00285 0.00324 3.13096 D10 -3.14109 0.00001 -0.00021 0.00087 0.00065 -3.14044 D11 -0.00197 0.00001 -0.00011 0.00147 0.00137 -0.00061 D12 0.00767 -0.00003 -0.00011 -0.00146 -0.00158 0.00610 D13 -3.13639 -0.00002 -0.00001 -0.00086 -0.00086 -3.13725 D14 -0.00231 0.00000 0.00011 0.00036 0.00047 -0.00184 D15 3.12657 0.00005 0.00058 0.00294 0.00352 3.13009 D16 -3.13666 -0.00002 -0.00022 -0.00136 -0.00158 -3.13823 D17 -0.00778 0.00002 0.00024 0.00123 0.00148 -0.00630 D18 0.01056 -0.00003 -0.00024 -0.00162 -0.00185 0.00871 D19 -3.12495 -0.00003 -0.00033 -0.00156 -0.00189 -3.12684 D20 -3.11797 -0.00007 -0.00071 -0.00427 -0.00499 -3.12296 D21 0.02970 -0.00007 -0.00080 -0.00422 -0.00502 0.02468 D22 -0.00971 0.00002 0.00018 0.00133 0.00151 -0.00819 D23 3.14137 0.00001 0.00005 0.00046 0.00052 -3.14130 D24 3.12611 0.00002 0.00027 0.00128 0.00155 3.12767 D25 -0.00600 0.00001 0.00014 0.00042 0.00055 -0.00545 D26 0.16434 -0.00002 0.00046 -0.00491 -0.00445 0.15989 D27 -3.02661 -0.00001 0.00079 -0.00533 -0.00454 -3.03115 D28 -2.97134 -0.00001 0.00037 -0.00485 -0.00448 -2.97582 D29 0.12089 -0.00001 0.00070 -0.00527 -0.00457 0.11633 D30 0.00050 0.00001 -0.00001 0.00023 0.00022 0.00072 D31 -3.13867 -0.00000 -0.00011 -0.00037 -0.00048 -3.13915 D32 3.13270 0.00002 0.00012 0.00108 0.00121 3.13391 D33 -0.00646 0.00001 0.00002 0.00049 0.00051 -0.00596 D34 -3.05132 -0.00001 -0.00022 -0.00055 -0.00077 -3.05209 D35 0.03314 0.00003 0.00071 0.00186 0.00258 0.03572 D36 0.14063 -0.00001 -0.00056 -0.00013 -0.00069 0.13994 D37 -3.05810 0.00003 0.00037 0.00229 0.00266 -3.05544 D38 -2.47232 -0.00000 -0.00176 0.00076 -0.00101 -2.47333 D39 0.72914 0.00003 -0.00214 0.00317 0.00104 0.73017 D40 0.72823 -0.00005 -0.00273 -0.00176 -0.00449 0.72374 D41 -2.35350 -0.00002 -0.00310 0.00065 -0.00245 -2.35595 D42 -3.07256 -0.00000 -0.00040 0.00139 0.00099 -3.07158 D43 0.13043 0.00001 -0.00063 0.00260 0.00197 0.13240 D44 0.01047 -0.00001 -0.00004 -0.00088 -0.00093 0.00955 D45 -3.06972 -0.00000 -0.00027 0.00032 0.00006 -3.06967 D46 3.08276 -0.00000 0.00057 -0.00045 0.00012 3.08288 D47 0.00577 0.00001 0.00053 -0.00016 0.00037 0.00614 D48 -0.00181 0.00004 0.00019 0.00187 0.00206 0.00025 D49 -3.07880 0.00004 0.00016 0.00216 0.00231 -3.07648 D50 -0.00921 -0.00002 -0.00019 -0.00070 -0.00090 -0.01011 D51 -3.12759 -0.00002 -0.00033 -0.00081 -0.00115 -3.12874 D52 3.07210 -0.00004 0.00006 -0.00189 -0.00183 3.07028 D53 -0.04628 -0.00004 -0.00008 -0.00200 -0.00208 -0.04836 D54 -2.97483 0.00017 0.00176 0.00115 0.00292 -2.97191 D55 0.17937 -0.00019 0.00134 -0.00228 -0.00093 0.17844 D56 0.22585 0.00017 0.00153 0.00225 0.00378 0.22963 D57 -2.90313 -0.00019 0.00111 -0.00118 -0.00007 -2.90321 D58 -0.00088 0.00003 0.00028 0.00134 0.00162 0.00074 D59 -3.13679 0.00000 0.00022 0.00001 0.00023 -3.13657 D60 3.11691 0.00003 0.00042 0.00144 0.00187 3.11878 D61 -0.01901 0.00001 0.00036 0.00011 0.00048 -0.01853 D62 0.00935 -0.00001 -0.00013 -0.00037 -0.00051 0.00884 D63 3.13219 -0.00002 0.00003 -0.00063 -0.00060 3.13159 D64 -3.13796 0.00002 -0.00007 0.00097 0.00090 -3.13707 D65 -0.01512 0.00001 0.00009 0.00071 0.00080 -0.01432 D66 -0.00794 -0.00002 -0.00011 -0.00127 -0.00138 -0.00932 D67 3.06925 -0.00003 -0.00007 -0.00155 -0.00162 3.06763 D68 -3.13090 -0.00002 -0.00027 -0.00101 -0.00128 -3.13219 D69 -0.05371 -0.00002 -0.00023 -0.00129 -0.00152 -0.05523 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.019715 0.001800 NO RMS Displacement 0.004365 0.001200 NO Predicted change in Energy=-5.606673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223999 -0.219769 0.105866 2 8 0 0.306948 0.358527 1.416278 3 6 0 1.425214 0.217942 2.132777 4 6 0 1.409780 0.818480 3.407635 5 6 0 2.503521 0.738611 4.235304 6 6 0 3.644751 0.049328 3.804039 7 6 0 3.671886 -0.540713 2.541391 8 6 0 2.572784 -0.462284 1.703844 9 1 0 2.614509 -0.928509 0.730674 10 1 0 4.555265 -1.074821 2.207042 11 7 0 4.800837 -0.088336 4.609660 12 6 0 4.975642 0.212246 5.861231 13 6 0 6.278532 0.101541 6.502671 14 6 0 6.430815 -0.353205 7.825298 15 6 0 7.661950 -0.378067 8.452870 16 6 0 8.790388 0.046794 7.757802 17 6 0 8.673738 0.491292 6.446386 18 6 0 7.430092 0.523852 5.826337 19 1 0 7.345024 0.937380 4.828401 20 1 0 9.548486 0.830960 5.906775 21 1 0 9.757372 0.024808 8.243309 22 1 0 7.727285 -0.748166 9.466651 23 7 0 5.269527 -0.895516 8.556347 24 8 0 5.391170 -1.110316 9.744860 25 8 0 4.246017 -1.104493 7.899437 26 1 0 4.126874 0.598650 6.403350 27 1 0 5.588191 -0.523503 4.133764 28 1 0 2.463743 1.219634 5.203764 29 1 0 0.517759 1.347513 3.716027 30 1 0 -0.768800 0.029259 -0.256756 31 1 0 0.977183 0.213317 -0.555350 32 1 0 0.336903 -1.304554 0.155318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434743 0.000000 3 C 2.396430 1.335534 0.000000 4 C 3.658650 2.322348 1.409308 0.000000 5 C 4.813208 3.593926 2.419600 1.373930 0.000000 6 C 5.044843 4.115572 2.783504 2.396628 1.401251 7 C 4.233522 3.660234 2.406254 2.777572 2.423033 8 C 2.851164 2.427022 1.401288 2.428136 2.802720 9 H 2.570455 2.729716 2.166717 3.416060 3.882529 10 H 4.889368 4.552800 3.387325 3.862653 3.407644 11 N 6.422529 5.531040 4.198046 3.710316 2.470150 12 C 7.475893 6.447922 5.148489 4.370700 3.005342 13 C 8.813610 7.848391 6.531786 5.813604 4.449440 14 C 9.906160 8.892909 7.601779 6.789653 5.431736 15 C 11.181263 10.205500 8.899195 8.122545 6.756051 16 C 11.489395 10.596265 9.269087 8.601908 7.239564 17 C 10.588007 9.763339 8.439375 7.880745 6.559088 18 C 9.230631 8.379447 7.056524 6.494696 5.181564 19 H 8.622664 7.842969 6.544321 6.104084 4.881744 20 H 11.031801 10.285610 8.978107 8.513777 7.241124 21 H 12.536467 11.663200 10.334446 9.679667 8.318172 22 H 12.008447 11.004303 9.717777 8.892521 7.540903 23 N 9.865324 8.785237 7.568407 6.659179 5.384475 24 O 10.972827 9.867729 8.685441 7.728657 6.489396 25 O 8.814710 7.725803 6.554398 5.649632 4.456365 26 H 7.453895 6.286524 5.067712 4.050337 2.712064 27 H 6.714966 6.004517 4.678041 4.448291 3.334431 28 H 5.751252 4.442783 3.393066 2.120811 1.082072 29 H 3.946635 2.512246 2.146180 1.081981 2.140949 30 H 1.085891 2.016109 3.249486 4.335533 5.602666 31 H 1.091813 2.087491 2.725211 4.032197 5.055295 32 H 1.091765 2.087284 2.722638 4.029381 5.051242 6 7 8 9 10 6 C 0.000000 7 C 1.393975 0.000000 8 C 2.412816 1.384074 0.000000 9 H 3.385725 2.132399 1.079891 0.000000 10 H 2.154797 1.085090 2.135097 2.442867 0.000000 11 N 1.415807 2.399357 3.680737 4.531274 2.608838 12 C 2.455575 3.645280 4.848978 5.761847 3.896968 13 C 3.771226 4.785273 6.089270 6.913900 4.775553 14 C 4.908636 5.963767 7.236608 8.076438 5.966843 15 C 6.158910 7.133908 8.453168 9.241858 7.010515 16 C 6.489208 7.331792 8.692995 9.406020 7.071437 17 C 5.698073 6.429040 7.786055 8.449820 6.114456 18 C 4.317831 5.103752 6.446771 7.159956 4.890776 19 H 3.940809 4.572430 5.873346 6.530749 4.324724 20 H 6.315579 6.909539 8.246061 8.829937 6.500176 21 H 7.554592 8.358519 9.727290 10.410043 8.044106 22 H 7.026255 8.027984 9.322649 10.123749 7.929082 23 N 5.110485 6.233622 7.376782 8.263859 6.391870 24 O 6.299850 7.427675 8.545244 9.433898 7.584109 25 O 4.297104 5.418130 6.449613 7.354178 5.700866 26 H 2.700114 4.052147 5.062227 6.066194 4.537955 27 H 2.052757 2.491621 3.873104 4.537382 2.254584 28 H 2.173390 3.412720 3.884608 4.964452 4.315012 29 H 3.386903 3.859234 3.398143 4.299880 4.944309 30 H 5.997490 5.279600 3.905349 3.652276 5.969502 31 H 5.113422 4.173701 2.847162 2.374544 4.700295 32 H 5.107644 4.171200 2.847194 2.379062 4.696480 11 12 13 14 15 11 N 0.000000 12 C 1.298975 0.000000 13 C 2.408968 1.456443 0.000000 14 C 3.614874 2.508949 1.406885 0.000000 15 C 4.800018 3.779063 2.438677 1.382085 0.000000 16 C 5.083854 4.263407 2.808517 2.394188 1.391761 17 C 4.325378 3.754489 2.427361 2.765009 2.409455 18 C 2.961091 2.474397 1.400665 2.400755 2.786734 19 H 2.751878 2.684498 2.153883 3.388625 3.868801 20 H 5.006774 4.614736 3.402902 3.847447 3.391661 21 H 6.146825 5.345501 3.890763 3.373961 2.144066 22 H 5.708751 4.636053 3.406768 2.128584 1.081201 23 N 4.055558 2.928679 2.495957 1.475508 2.449928 24 O 5.269081 4.123640 3.573206 2.310584 2.713276 25 O 3.487554 2.533858 2.745286 2.311552 3.535899 26 H 2.035559 1.078707 2.210569 2.869862 4.201341 27 H 1.017729 1.975015 2.545382 3.790308 4.793360 28 H 2.743310 2.785090 4.182094 5.008385 6.334879 29 H 4.604889 5.075771 6.519536 7.398837 8.743842 30 H 7.397073 8.394156 9.765243 10.830527 12.128521 31 H 6.433401 7.560435 8.827936 10.014904 11.233159 32 H 6.422387 7.508397 8.807324 9.842226 11.106937 16 17 18 19 20 16 C 0.000000 17 C 1.389602 0.000000 18 C 2.410092 1.390028 0.000000 19 H 3.385795 2.140643 1.083568 0.000000 20 H 2.148472 1.082469 2.142051 2.455496 0.000000 21 H 1.082248 2.149605 3.392202 4.279464 2.480506 22 H 2.163866 3.399122 3.867588 4.949804 4.299202 23 N 3.731231 4.238375 3.759734 4.643790 5.320756 24 O 4.103899 4.921415 4.709833 5.672934 5.981867 25 O 4.690078 4.925708 4.133713 4.817090 5.986056 26 H 4.887478 4.548335 3.354070 3.598847 5.449260 27 H 4.869595 3.987309 2.711892 2.388130 4.545556 28 H 6.922795 6.374843 5.053348 4.903822 7.130138 29 H 9.298613 8.643378 7.274076 6.929440 9.307000 30 H 12.474434 11.589094 10.221080 9.618609 12.044842 31 H 11.409749 10.408580 9.080881 8.370092 10.752105 32 H 11.449249 10.597425 9.263739 8.716521 11.067653 21 22 23 24 25 21 H 0.000000 22 H 2.493052 0.000000 23 N 4.591922 2.625060 0.000000 24 O 4.754670 2.380333 1.213878 0.000000 25 O 5.636365 3.834366 1.234009 2.171865 0.000000 26 H 5.951240 4.915352 2.858948 3.960391 2.270058 27 H 5.879718 5.750294 4.449627 5.645136 4.039712 28 H 7.991462 7.053320 4.856552 5.883881 3.980542 29 H 10.373828 9.457210 7.144171 8.132521 6.116630 30 H 13.529650 12.935706 10.723217 11.801533 9.641434 31 H 12.431559 12.121420 10.132954 11.284042 9.159984 32 H 12.487116 11.900767 9.750661 10.841710 8.677129 26 27 28 29 30 26 H 0.000000 27 H 2.923302 0.000000 28 H 2.142576 3.734380 0.000000 29 H 4.561602 5.420746 2.452870 0.000000 30 H 8.285460 7.745549 6.456284 4.379044 0.000000 31 H 7.648042 6.617559 6.032406 4.443212 1.780868 32 H 7.551422 6.634312 6.031731 4.443514 1.780854 31 32 31 H 0.000000 32 H 1.794140 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.550429 -0.180730 0.454085 2 8 0 -5.551244 0.493630 -0.323961 3 6 0 -4.263989 0.172508 -0.170646 4 6 0 -3.358169 0.890996 -0.976508 5 6 0 -2.007864 0.647743 -0.904482 6 6 0 -1.529677 -0.325214 -0.016676 7 6 0 -2.419069 -1.046449 0.778287 8 6 0 -3.780217 -0.805420 0.708689 9 1 0 -4.451218 -1.374150 1.335163 10 1 0 -2.049288 -1.799800 1.466141 11 7 0 -0.151245 -0.616499 0.123284 12 6 0 0.878362 0.009458 -0.361920 13 6 0 2.232847 -0.501541 -0.202317 14 6 0 3.333083 0.342237 0.036112 15 6 0 4.625329 -0.143014 0.105307 16 6 0 4.850866 -1.507235 -0.052905 17 6 0 3.783312 -2.367631 -0.278830 18 6 0 2.487883 -1.869922 -0.358374 19 1 0 1.674688 -2.542808 -0.603443 20 1 0 3.957095 -3.427799 -0.411429 21 1 0 5.860478 -1.892696 0.005109 22 1 0 5.435072 0.545689 0.302791 23 7 0 3.117245 1.778006 0.298990 24 8 0 4.087180 2.507528 0.321855 25 8 0 1.953084 2.140510 0.488979 26 1 0 0.691952 0.903211 -0.936434 27 1 0 0.045013 -1.412242 0.726649 28 1 0 -1.339687 1.208944 -1.544383 29 1 0 -3.752726 1.634792 -1.656049 30 1 0 -7.496511 0.257024 0.150013 31 1 0 -6.552339 -1.250511 0.235861 32 1 0 -6.390297 -0.008253 1.520181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9989277 0.1460725 0.1316932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0524455881 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000719 -0.000005 0.000018 Ang= -0.08 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) = -876.405129339 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034014 -0.000026585 -0.000064411 2 8 -0.000014180 0.000086065 0.000102363 3 6 0.000087432 -0.000090624 0.000060813 4 6 -0.000118285 -0.000030366 -0.000127647 5 6 0.000112530 -0.000028779 0.000032683 6 6 -0.000033404 0.000002213 0.000030221 7 6 0.000037824 0.000040981 0.000014804 8 6 -0.000053569 0.000020387 -0.000054006 9 1 -0.000000221 -0.000009044 0.000025802 10 1 0.000000462 -0.000002580 0.000000325 11 7 -0.000083185 0.000041671 -0.000021657 12 6 -0.000052283 -0.000199119 -0.000010647 13 6 0.000027980 0.000078624 0.000019428 14 6 -0.000004675 -0.000045750 -0.000062753 15 6 0.000052632 -0.000016108 0.000006786 16 6 -0.000015728 0.000059448 -0.000006106 17 6 0.000005846 -0.000019560 0.000014710 18 6 0.000030742 -0.000037162 -0.000009511 19 1 0.000000543 -0.000003924 0.000004832 20 1 0.000011251 0.000003782 0.000005495 21 1 0.000015941 -0.000005776 -0.000022888 22 1 0.000006713 0.000010026 -0.000031901 23 7 0.000270537 0.000236218 0.000108198 24 8 -0.000244399 -0.000093604 -0.000132605 25 8 -0.000103180 -0.000128312 0.000088067 26 1 -0.000025778 0.000110016 -0.000018616 27 1 0.000025826 0.000031178 0.000003308 28 1 0.000008744 0.000001891 0.000023054 29 1 0.000021354 0.000007563 0.000011532 30 1 0.000006527 0.000008588 0.000016869 31 1 -0.000012422 -0.000004321 -0.000006208 32 1 0.000004411 0.000002962 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270537 RMS 0.000069010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322521 RMS 0.000047613 Search for a local minimum. Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 DE= -4.34D-06 DEPred=-5.61D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.5325D+00 5.4485D-02 Trust test= 7.74D-01 RLast= 1.82D-02 DXMaxT set to 9.11D-01 ITU= 1 1 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00283 0.00371 0.00581 0.01275 Eigenvalues --- 0.01291 0.01307 0.01342 0.01574 0.01652 Eigenvalues --- 0.01678 0.01726 0.01754 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01782 0.01811 0.01908 0.02047 0.02129 Eigenvalues --- 0.02698 0.09824 0.10386 0.11229 0.14900 Eigenvalues --- 0.15722 0.15840 0.15980 0.15998 0.15998 Eigenvalues --- 0.16000 0.16003 0.16020 0.16098 0.16188 Eigenvalues --- 0.16286 0.16797 0.20523 0.21117 0.22015 Eigenvalues --- 0.22083 0.22350 0.22688 0.22893 0.23532 Eigenvalues --- 0.24314 0.24905 0.25133 0.25556 0.26015 Eigenvalues --- 0.26584 0.29216 0.31132 0.31983 0.33004 Eigenvalues --- 0.34647 0.34706 0.34789 0.34806 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34822 0.34830 Eigenvalues --- 0.34891 0.35045 0.35535 0.37041 0.37870 Eigenvalues --- 0.38373 0.38457 0.38770 0.40555 0.40966 Eigenvalues --- 0.41694 0.41757 0.41793 0.42365 0.42882 Eigenvalues --- 0.48639 0.58064 0.64394 0.68748 0.86144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-3.24307079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27390 0.16710 -0.19340 -0.14064 -0.10696 Iteration 1 RMS(Cart)= 0.00717740 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71127 0.00006 -0.00045 0.00051 0.00006 2.71133 R2 2.05204 -0.00001 0.00000 -0.00002 -0.00002 2.05202 R3 2.06323 -0.00001 0.00008 -0.00008 -0.00000 2.06323 R4 2.06314 -0.00000 0.00008 -0.00007 0.00000 2.06314 R5 2.52379 -0.00003 -0.00011 0.00009 -0.00001 2.52378 R6 2.66321 -0.00008 0.00036 -0.00051 -0.00015 2.66306 R7 2.64805 -0.00004 0.00027 -0.00039 -0.00012 2.64793 R8 2.59635 0.00004 -0.00061 0.00061 0.00001 2.59636 R9 2.04465 -0.00001 0.00016 -0.00018 -0.00002 2.04463 R10 2.64798 -0.00009 0.00076 -0.00090 -0.00014 2.64784 R11 2.04482 0.00002 -0.00005 0.00007 0.00003 2.04485 R12 2.63423 -0.00002 -0.00003 -0.00002 -0.00005 2.63418 R13 2.67549 -0.00011 0.00036 -0.00053 -0.00017 2.67532 R14 2.61552 0.00001 -0.00023 0.00022 -0.00001 2.61551 R15 2.05052 0.00000 0.00011 -0.00010 0.00001 2.05053 R16 2.04070 -0.00002 0.00012 -0.00016 -0.00004 2.04066 R17 2.45471 -0.00006 0.00031 -0.00039 -0.00008 2.45463 R18 1.92323 0.00001 -0.00012 0.00005 -0.00007 1.92316 R19 2.75228 0.00004 0.00012 -0.00001 0.00010 2.75238 R20 2.03846 0.00005 0.00002 0.00004 0.00007 2.03853 R21 2.65863 -0.00001 0.00012 -0.00008 0.00004 2.65867 R22 2.64687 0.00002 -0.00041 0.00035 -0.00007 2.64681 R23 2.61176 0.00006 -0.00032 0.00039 0.00007 2.61183 R24 2.78831 0.00009 0.00091 -0.00080 0.00011 2.78842 R25 2.63005 0.00002 0.00023 -0.00020 0.00002 2.63007 R26 2.04317 -0.00003 0.00007 -0.00015 -0.00008 2.04309 R27 2.62597 -0.00004 0.00011 -0.00023 -0.00012 2.62585 R28 2.04515 0.00000 -0.00002 0.00002 -0.00000 2.04515 R29 2.62677 -0.00001 0.00010 -0.00014 -0.00004 2.62673 R30 2.04557 0.00001 -0.00002 0.00003 0.00001 2.04558 R31 2.04765 -0.00001 0.00007 -0.00012 -0.00005 2.04760 R32 2.29390 -0.00014 0.00058 -0.00069 -0.00010 2.29379 R33 2.33194 0.00006 0.00056 -0.00022 0.00034 2.33228 A1 1.83944 -0.00003 0.00023 -0.00041 -0.00018 1.83926 A2 1.93196 0.00002 0.00003 0.00003 0.00006 1.93202 A3 1.93172 0.00000 0.00003 0.00000 0.00003 1.93176 A4 1.91506 -0.00000 0.00002 0.00002 0.00004 1.91510 A5 1.91510 0.00001 -0.00002 0.00009 0.00007 1.91516 A6 1.92860 -0.00000 -0.00027 0.00025 -0.00002 1.92859 A7 2.08976 -0.00004 0.00014 -0.00036 -0.00022 2.08954 A8 2.01671 -0.00009 0.00074 -0.00094 -0.00021 2.01650 A9 2.18046 0.00003 -0.00012 0.00014 0.00003 2.18049 A10 2.08601 0.00006 -0.00062 0.00080 0.00018 2.08619 A11 2.10767 -0.00002 0.00017 -0.00024 -0.00007 2.10760 A12 2.06600 0.00003 -0.00058 0.00073 0.00014 2.06615 A13 2.10950 -0.00001 0.00043 -0.00050 -0.00007 2.10943 A14 2.08465 -0.00002 0.00056 -0.00062 -0.00006 2.08459 A15 2.07608 0.00002 -0.00030 0.00033 0.00002 2.07610 A16 2.12242 0.00000 -0.00024 0.00029 0.00004 2.12246 A17 2.09768 0.00005 -0.00085 0.00096 0.00010 2.09778 A18 2.13854 -0.00007 0.00080 -0.00088 -0.00008 2.13846 A19 2.04694 0.00002 0.00005 -0.00008 -0.00002 2.04692 A20 2.10445 -0.00002 0.00038 -0.00041 -0.00003 2.10442 A21 2.09821 0.00001 -0.00012 0.00017 0.00005 2.09826 A22 2.08050 0.00001 -0.00024 0.00022 -0.00002 2.08048 A23 2.08587 -0.00004 0.00037 -0.00050 -0.00012 2.08575 A24 2.11422 0.00003 -0.00026 0.00034 0.00007 2.11429 A25 2.08309 0.00001 -0.00011 0.00016 0.00005 2.08315 A26 2.25963 -0.00005 -0.00016 0.00004 -0.00012 2.25951 A27 1.99020 0.00004 -0.00035 0.00041 0.00005 1.99026 A28 2.03239 0.00001 0.00048 -0.00038 0.00010 2.03249 A29 2.12603 0.00000 0.00114 -0.00084 0.00029 2.12632 A30 2.05017 -0.00002 0.00025 -0.00032 -0.00008 2.05009 A31 2.10572 0.00002 -0.00144 0.00111 -0.00034 2.10538 A32 2.13582 -0.00003 -0.00210 0.00166 -0.00043 2.13539 A33 2.09427 0.00002 0.00232 -0.00189 0.00043 2.09471 A34 2.05151 0.00001 -0.00022 0.00022 -0.00000 2.05151 A35 2.12835 -0.00004 0.00064 -0.00064 -0.00000 2.12835 A36 2.09369 -0.00007 -0.00094 0.00074 -0.00020 2.09349 A37 2.05952 0.00011 0.00030 -0.00008 0.00022 2.05973 A38 2.08286 0.00001 -0.00044 0.00037 -0.00007 2.08279 A39 2.07801 0.00000 0.00009 0.00004 0.00013 2.07814 A40 2.12207 -0.00001 0.00034 -0.00039 -0.00005 2.12202 A41 2.09544 0.00001 -0.00014 0.00018 0.00004 2.09548 A42 2.08771 0.00002 -0.00015 0.00021 0.00006 2.08778 A43 2.10003 -0.00003 0.00028 -0.00039 -0.00011 2.09992 A44 2.09852 -0.00001 0.00032 -0.00029 0.00003 2.09855 A45 2.09785 -0.00001 0.00006 -0.00010 -0.00004 2.09781 A46 2.08666 0.00001 -0.00037 0.00039 0.00001 2.08667 A47 2.10961 0.00001 -0.00017 0.00017 -0.00000 2.10961 A48 2.08889 -0.00001 0.00054 -0.00038 0.00015 2.08905 A49 2.08288 -0.00001 -0.00029 0.00015 -0.00015 2.08274 A50 2.06153 0.00027 -0.00061 0.00122 0.00061 2.06214 A51 2.03900 0.00006 0.00052 -0.00049 0.00003 2.03903 A52 2.18262 -0.00032 0.00009 -0.00074 -0.00065 2.18197 D1 3.13849 -0.00000 0.00046 -0.00073 -0.00026 3.13823 D2 -1.07531 -0.00001 0.00064 -0.00093 -0.00029 -1.07560 D3 1.06918 0.00000 0.00034 -0.00059 -0.00025 1.06893 D4 -3.13960 -0.00003 -0.00038 -0.00043 -0.00081 -3.14041 D5 0.00676 -0.00001 -0.00034 -0.00004 -0.00038 0.00638 D6 3.14053 0.00002 -0.00045 0.00107 0.00062 3.14115 D7 -0.00614 0.00001 0.00078 -0.00039 0.00039 -0.00575 D8 -0.00556 0.00000 -0.00049 0.00070 0.00022 -0.00534 D9 3.13096 -0.00001 0.00074 -0.00076 -0.00002 3.13094 D10 -3.14044 -0.00003 0.00072 -0.00146 -0.00074 -3.14118 D11 -0.00061 -0.00003 0.00095 -0.00161 -0.00065 -0.00126 D12 0.00610 -0.00000 0.00076 -0.00106 -0.00030 0.00580 D13 -3.13725 -0.00000 0.00099 -0.00120 -0.00021 -3.13746 D14 -0.00184 -0.00000 0.00049 -0.00053 -0.00004 -0.00188 D15 3.13009 -0.00000 0.00145 -0.00120 0.00024 3.13033 D16 -3.13823 0.00001 -0.00076 0.00096 0.00020 -3.13803 D17 -0.00630 0.00001 0.00019 0.00029 0.00048 -0.00582 D18 0.00871 0.00000 -0.00079 0.00073 -0.00006 0.00864 D19 -3.12684 -0.00000 -0.00083 0.00043 -0.00040 -3.12724 D20 -3.12296 0.00000 -0.00177 0.00141 -0.00035 -3.12331 D21 0.02468 -0.00000 -0.00180 0.00112 -0.00069 0.02400 D22 -0.00819 -0.00000 0.00109 -0.00110 -0.00002 -0.00821 D23 -3.14130 -0.00000 -0.00048 0.00053 0.00004 -3.14126 D24 3.12767 0.00000 0.00112 -0.00082 0.00030 3.12796 D25 -0.00545 0.00000 -0.00045 0.00081 0.00036 -0.00509 D26 0.15989 -0.00003 -0.00404 -0.00289 -0.00693 0.15296 D27 -3.03115 -0.00001 -0.00493 -0.00121 -0.00614 -3.03729 D28 -2.97582 -0.00004 -0.00407 -0.00318 -0.00725 -2.98308 D29 0.11633 -0.00001 -0.00496 -0.00150 -0.00646 0.10986 D30 0.00072 0.00000 -0.00106 0.00126 0.00020 0.00091 D31 -3.13915 0.00000 -0.00129 0.00140 0.00011 -3.13904 D32 3.13391 -0.00000 0.00049 -0.00035 0.00014 3.13405 D33 -0.00596 0.00000 0.00026 -0.00021 0.00005 -0.00590 D34 -3.05209 0.00002 -0.00051 0.00107 0.00056 -3.05153 D35 0.03572 -0.00005 -0.00213 0.00008 -0.00206 0.03366 D36 0.13994 -0.00000 0.00042 -0.00066 -0.00025 0.13969 D37 -3.05544 -0.00008 -0.00120 -0.00166 -0.00286 -3.05830 D38 -2.47333 -0.00005 -0.00334 -0.00024 -0.00359 -2.47692 D39 0.73017 -0.00006 -0.00352 -0.00009 -0.00361 0.72657 D40 0.72374 0.00003 -0.00173 0.00083 -0.00090 0.72284 D41 -2.35595 0.00002 -0.00190 0.00098 -0.00092 -2.35687 D42 -3.07158 0.00001 0.00146 -0.00082 0.00064 -3.07094 D43 0.13240 -0.00000 0.00165 -0.00123 0.00041 0.13281 D44 0.00955 0.00001 0.00172 -0.00104 0.00067 0.01022 D45 -3.06967 0.00001 0.00191 -0.00146 0.00045 -3.06922 D46 3.08288 -0.00001 -0.00137 0.00090 -0.00047 3.08241 D47 0.00614 -0.00000 -0.00264 0.00209 -0.00055 0.00559 D48 0.00025 -0.00002 -0.00147 0.00100 -0.00047 -0.00022 D49 -3.07648 -0.00001 -0.00274 0.00219 -0.00055 -3.07704 D50 -0.01011 -0.00000 -0.00071 0.00039 -0.00032 -0.01043 D51 -3.12874 -0.00000 0.00002 -0.00040 -0.00039 -3.12913 D52 3.07028 0.00000 -0.00094 0.00083 -0.00011 3.07016 D53 -0.04836 -0.00000 -0.00021 0.00003 -0.00018 -0.04853 D54 -2.97191 -0.00004 0.00373 0.00043 0.00416 -2.96776 D55 0.17844 0.00007 0.00381 0.00098 0.00479 0.18323 D56 0.22963 -0.00004 0.00389 0.00005 0.00394 0.23357 D57 -2.90321 0.00007 0.00398 0.00060 0.00458 -2.89863 D58 0.00074 -0.00001 -0.00057 0.00033 -0.00025 0.00049 D59 -3.13657 0.00001 0.00007 0.00010 0.00016 -3.13640 D60 3.11878 -0.00001 -0.00133 0.00115 -0.00018 3.11860 D61 -0.01853 0.00001 -0.00069 0.00092 0.00023 -0.01830 D62 0.00884 0.00001 0.00080 -0.00036 0.00044 0.00929 D63 3.13159 0.00001 0.00138 -0.00106 0.00033 3.13191 D64 -3.13707 -0.00001 0.00016 -0.00013 0.00003 -3.13704 D65 -0.01432 -0.00001 0.00074 -0.00083 -0.00009 -0.01441 D66 -0.00932 0.00000 0.00025 -0.00032 -0.00007 -0.00939 D67 3.06763 -0.00001 0.00155 -0.00153 0.00002 3.06765 D68 -3.13219 0.00001 -0.00033 0.00038 0.00005 -3.13214 D69 -0.05523 -0.00000 0.00097 -0.00083 0.00014 -0.05509 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.032112 0.001800 NO RMS Displacement 0.007179 0.001200 NO Predicted change in Energy=-1.495488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225642 -0.214410 0.103989 2 8 0 0.305923 0.356727 1.417736 3 6 0 1.424286 0.215471 2.133937 4 6 0 1.406519 0.809563 3.411694 5 6 0 2.500334 0.729116 4.239215 6 6 0 3.643785 0.045703 3.804741 7 6 0 3.673132 -0.538029 2.539242 8 6 0 2.573947 -0.459083 1.701866 9 1 0 2.617297 -0.920439 0.726473 10 1 0 4.558294 -1.067645 2.202455 11 7 0 4.800222 -0.091801 4.609729 12 6 0 4.975829 0.209988 5.860854 13 6 0 6.279012 0.100032 6.501952 14 6 0 6.430857 -0.349405 7.826465 15 6 0 7.662015 -0.372964 8.454118 16 6 0 8.790887 0.047490 7.757052 17 6 0 8.674728 0.486014 6.443651 18 6 0 7.431086 0.517538 5.823588 19 1 0 7.346691 0.926538 4.823756 20 1 0 9.549922 0.821960 5.902421 21 1 0 9.757946 0.026404 8.242446 22 1 0 7.727070 -0.738558 9.469505 23 7 0 5.268739 -0.887171 8.559669 24 8 0 5.387917 -1.093323 9.749906 25 8 0 4.246489 -1.102442 7.902489 26 1 0 4.127984 0.599259 6.402436 27 1 0 5.587262 -0.527222 4.133624 28 1 0 2.458713 1.204956 5.210170 29 1 0 0.512830 1.334335 3.722498 30 1 0 -0.767834 0.033386 -0.257591 31 1 0 0.977660 0.224970 -0.554395 32 1 0 0.342199 -1.299073 0.147309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434774 0.000000 3 C 2.396296 1.335527 0.000000 4 C 3.658402 2.322119 1.409228 0.000000 5 C 4.812958 3.593725 2.419485 1.373934 0.000000 6 C 5.044495 4.115319 2.783269 2.396524 1.401178 7 C 4.233247 3.660117 2.406105 2.777537 2.423018 8 C 2.850897 2.426974 1.401224 2.428140 2.802744 9 H 2.570210 2.729734 2.166685 3.416036 3.882534 10 H 4.889115 4.552722 3.387195 3.862623 3.407630 11 N 6.422111 5.530707 4.197726 3.710117 2.469953 12 C 7.475687 6.447546 5.148145 4.370109 3.004543 13 C 8.813405 7.848117 6.531558 5.813289 4.449060 14 C 9.907551 8.892989 7.601955 6.788033 5.429602 15 C 11.182551 10.205646 8.899450 8.121308 6.754476 16 C 11.489186 10.596092 9.269005 8.601848 7.239533 17 C 10.586263 9.762860 8.438942 7.881898 6.560623 18 C 9.228650 8.378862 7.055949 6.495992 5.183369 19 H 8.619008 7.842070 6.543365 6.106820 4.885472 20 H 11.028966 10.284957 8.977486 8.515802 7.243725 21 H 12.536240 11.663041 10.334386 9.679661 8.318209 22 H 12.010789 11.004729 9.718324 8.890620 7.538486 23 N 9.868331 8.785444 7.568730 6.655622 5.379849 24 O 10.975669 9.866832 8.684832 7.723046 6.482834 25 O 8.818867 7.727176 6.555755 5.646984 4.452329 26 H 7.453910 6.286033 5.067284 4.049092 2.710283 27 H 6.714371 6.004161 4.677682 4.448234 3.334465 28 H 5.751025 4.442584 3.392982 2.120840 1.082086 29 H 3.946479 2.512062 2.146191 1.081972 2.140902 30 H 1.085881 2.015993 3.249300 4.335195 5.602342 31 H 1.091812 2.087556 2.725196 4.031814 5.054839 32 H 1.091767 2.087336 2.722397 4.029309 5.051217 6 7 8 9 10 6 C 0.000000 7 C 1.393948 0.000000 8 C 2.412768 1.384067 0.000000 9 H 3.385682 2.132407 1.079871 0.000000 10 H 2.154807 1.085095 2.135082 2.442880 0.000000 11 N 1.415718 2.399243 3.680607 4.531168 2.608787 12 C 2.455388 3.645498 4.849111 5.762153 3.897508 13 C 3.771249 4.785479 6.089413 6.914166 4.775983 14 C 4.908986 5.966184 7.238681 8.079555 5.970917 15 C 6.159396 7.136119 8.455104 9.244751 7.014197 16 C 6.489486 7.332107 8.693230 9.406335 7.071910 17 C 5.698079 6.427211 7.784425 8.447290 6.111189 18 C 4.317640 5.101310 6.444702 7.156879 4.886546 19 H 3.940276 4.567165 5.869006 6.524279 4.315453 20 H 6.315480 6.906316 8.243177 8.825400 6.494359 21 H 7.554903 8.358833 9.727525 10.410343 8.044552 22 H 7.026936 8.031387 9.325718 10.128350 7.934699 23 N 5.110779 6.238061 7.380693 8.269838 6.399334 24 O 6.299553 7.432531 8.549365 9.440793 7.592954 25 O 4.298026 5.423257 6.454382 7.360883 5.708662 26 H 2.699795 4.052725 5.062656 6.066978 4.539117 27 H 2.052683 2.491197 3.872745 4.536958 2.253940 28 H 2.173360 3.412721 3.884650 4.964473 4.315010 29 H 3.386771 3.859190 3.398162 4.299879 4.944271 30 H 5.997089 5.279297 3.905060 3.652024 5.969233 31 H 5.112967 4.173527 2.847239 2.375078 4.700215 32 H 5.107416 4.170808 2.846564 2.377996 4.696024 11 12 13 14 15 11 N 0.000000 12 C 1.298934 0.000000 13 C 2.409176 1.456497 0.000000 14 C 3.615622 2.508716 1.406906 0.000000 15 C 4.800859 3.778948 2.438724 1.382119 0.000000 16 C 5.084334 4.263407 2.808478 2.394177 1.391774 17 C 4.325383 3.754690 2.427310 2.764969 2.409442 18 C 2.960775 2.474725 1.400630 2.400742 2.786757 19 H 2.750877 2.685145 2.153925 3.388664 3.868807 20 H 5.006562 4.615037 3.402861 3.847415 3.391635 21 H 6.147328 5.345496 3.890722 3.373988 2.144114 22 H 5.709830 4.635885 3.406827 2.128659 1.081157 23 N 4.056372 2.927995 2.495880 1.475567 2.450167 24 O 5.269712 4.122277 3.573143 2.311010 2.714684 25 O 3.488594 2.534302 2.745651 2.311777 3.535853 26 H 2.035502 1.078741 2.210442 2.868980 4.200475 27 H 1.017693 1.975007 2.545770 3.792143 4.795318 28 H 2.743132 2.783743 4.181417 5.003896 6.331461 29 H 4.604647 5.074946 6.519028 7.395984 8.741507 30 H 7.396602 8.393821 9.764933 10.831420 12.129360 31 H 6.432767 7.559166 8.826777 10.015293 11.233496 32 H 6.422201 7.509486 8.808220 9.845967 11.110376 16 17 18 19 20 16 C 0.000000 17 C 1.389539 0.000000 18 C 2.410039 1.390007 0.000000 19 H 3.385654 2.140515 1.083544 0.000000 20 H 2.148393 1.082475 2.142044 2.455337 0.000000 21 H 1.082246 2.149481 3.392104 4.279233 2.480302 22 H 2.163810 3.399033 3.867570 4.949769 4.299080 23 N 3.731395 4.238388 3.759666 4.643756 5.320772 24 O 4.105256 4.922272 4.710137 5.673059 5.982786 25 O 4.689888 4.925516 4.133742 4.817324 5.985816 26 H 4.886931 4.548340 3.354433 3.599919 5.449497 27 H 4.870600 3.986894 2.710570 2.384385 4.544404 28 H 6.922627 6.377868 5.057007 4.911127 7.135205 29 H 9.298377 8.645282 7.276263 6.934026 9.310404 30 H 12.474128 11.587644 10.219463 9.615785 12.042578 31 H 11.408688 10.406039 9.078048 8.365480 10.748514 32 H 11.449967 10.595352 9.261346 8.711222 11.063555 21 22 23 24 25 21 H 0.000000 22 H 2.493050 0.000000 23 N 4.592192 2.625505 0.000000 24 O 4.756404 2.382461 1.213824 0.000000 25 O 5.636136 3.834371 1.234189 2.171610 0.000000 26 H 5.950653 4.914273 2.857350 3.956996 2.271561 27 H 5.880776 5.752832 4.452066 5.648260 4.041398 28 H 7.991401 7.048033 4.846895 5.871246 3.970996 29 H 10.373658 9.453583 7.138066 8.123401 6.111499 30 H 13.529329 12.937376 10.725284 11.803082 9.644711 31 H 12.430498 12.122768 10.134909 11.285694 9.163305 32 H 12.487771 11.906042 9.757472 10.849492 8.684754 26 27 28 29 30 26 H 0.000000 27 H 2.923347 0.000000 28 H 2.138887 3.734597 0.000000 29 H 4.559797 5.420726 2.452828 0.000000 30 H 8.285241 7.744953 6.455973 4.378776 0.000000 31 H 7.646054 6.617533 6.031923 4.442811 1.780884 32 H 7.553969 6.633034 6.031778 4.443639 1.780889 31 32 31 H 0.000000 32 H 1.794131 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.551397 -0.186026 0.446197 2 8 0 -5.550825 0.496730 -0.322747 3 6 0 -4.263787 0.174825 -0.169318 4 6 0 -3.356693 0.901145 -0.966541 5 6 0 -2.006471 0.657502 -0.894200 6 6 0 -1.529892 -0.323685 -0.014743 7 6 0 -2.420593 -1.052565 0.771690 8 6 0 -3.781646 -0.811121 0.701818 9 1 0 -4.453736 -1.385755 1.321665 10 1 0 -2.051978 -1.812296 1.453131 11 7 0 -0.151783 -0.616282 0.124758 12 6 0 0.878244 0.010290 -0.358648 13 6 0 2.232535 -0.501977 -0.200965 14 6 0 3.333583 0.341313 0.035546 15 6 0 4.625786 -0.144503 0.102243 16 6 0 4.850314 -1.508872 -0.056245 17 6 0 3.781930 -2.368799 -0.279628 18 6 0 2.486607 -1.870515 -0.356896 19 1 0 1.672730 -2.543244 -0.600015 20 1 0 3.954971 -3.429107 -0.412127 21 1 0 5.859801 -1.894923 -0.000055 22 1 0 5.436284 0.543750 0.297953 23 7 0 3.118554 1.777203 0.298763 24 8 0 4.087768 2.507753 0.315743 25 8 0 1.955250 2.139247 0.495920 26 1 0 0.692254 0.904585 -0.932519 27 1 0 0.043792 -1.414135 0.725491 28 1 0 -1.337131 1.225058 -1.527268 29 1 0 -3.750040 1.651143 -1.639925 30 1 0 -7.496942 0.254343 0.144271 31 1 0 -6.552238 -1.253556 0.217217 32 1 0 -6.393831 -0.024223 1.514349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9990526 0.1461041 0.1316514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0561528672 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001105 0.000018 0.000084 Ang= -0.13 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) = -876.405130870 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005502 -0.000021302 -0.000046041 2 8 -0.000003491 0.000033202 0.000049861 3 6 0.000035234 -0.000020180 0.000006679 4 6 -0.000058871 0.000003653 -0.000044956 5 6 0.000049241 0.000006246 0.000030324 6 6 0.000017098 0.000002578 0.000010350 7 6 0.000013888 -0.000028211 0.000021242 8 6 -0.000023237 0.000015151 -0.000040670 9 1 0.000002989 -0.000005602 0.000012195 10 1 0.000002612 0.000001643 0.000004608 11 7 -0.000082560 0.000040530 0.000014733 12 6 0.000073863 -0.000015336 0.000010572 13 6 -0.000052978 -0.000030734 0.000021535 14 6 -0.000016502 -0.000015350 -0.000015212 15 6 -0.000007526 0.000003951 -0.000006854 16 6 -0.000003926 0.000004544 0.000029971 17 6 0.000007665 0.000007555 -0.000029406 18 6 0.000028349 -0.000024333 -0.000007286 19 1 -0.000008316 0.000021948 -0.000004123 20 1 0.000005719 0.000003148 0.000004890 21 1 0.000011387 -0.000004415 -0.000008824 22 1 -0.000001635 -0.000004989 0.000005428 23 7 0.000004085 0.000062610 0.000016071 24 8 -0.000045096 -0.000023186 -0.000083492 25 8 0.000062416 0.000003682 0.000044149 26 1 -0.000017246 0.000004975 0.000002219 27 1 0.000030374 -0.000004959 -0.000005873 28 1 -0.000016835 -0.000015321 0.000003650 29 1 0.000007006 -0.000006838 0.000006110 30 1 0.000003579 -0.000002283 -0.000003213 31 1 -0.000007317 0.000001504 0.000002152 32 1 -0.000004467 0.000006117 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083492 RMS 0.000026383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082310 RMS 0.000020636 Search for a local minimum. Step number 17 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 DE= -1.53D-06 DEPred=-1.50D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.5325D+00 5.2517D-02 Trust test= 1.02D+00 RLast= 1.75D-02 DXMaxT set to 9.11D-01 ITU= 1 1 1 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00293 0.00371 0.00593 0.01293 Eigenvalues --- 0.01307 0.01313 0.01345 0.01552 0.01661 Eigenvalues --- 0.01674 0.01745 0.01759 0.01762 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01770 Eigenvalues --- 0.01795 0.01838 0.01962 0.02036 0.02326 Eigenvalues --- 0.02603 0.09827 0.10387 0.11072 0.14982 Eigenvalues --- 0.15681 0.15892 0.15974 0.15996 0.15998 Eigenvalues --- 0.16000 0.16019 0.16031 0.16094 0.16197 Eigenvalues --- 0.16320 0.16809 0.20544 0.21547 0.21982 Eigenvalues --- 0.22020 0.22230 0.22590 0.22826 0.23398 Eigenvalues --- 0.24298 0.24856 0.25105 0.25667 0.26201 Eigenvalues --- 0.26629 0.29110 0.31185 0.32263 0.33364 Eigenvalues --- 0.34675 0.34742 0.34791 0.34807 0.34810 Eigenvalues --- 0.34812 0.34813 0.34818 0.34822 0.34839 Eigenvalues --- 0.35019 0.35051 0.35705 0.36979 0.37913 Eigenvalues --- 0.38377 0.38507 0.38803 0.40724 0.41143 Eigenvalues --- 0.41700 0.41769 0.41858 0.42366 0.43762 Eigenvalues --- 0.48649 0.58230 0.65129 0.68813 0.86772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-5.28384258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13599 0.08737 -0.11723 -0.02500 -0.03746 RFO-DIIS coefs: -0.04367 Iteration 1 RMS(Cart)= 0.00325259 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71133 0.00005 -0.00018 0.00030 0.00012 2.71145 R2 2.05202 -0.00000 -0.00001 -0.00001 -0.00001 2.05201 R3 2.06323 -0.00001 0.00003 -0.00004 -0.00001 2.06322 R4 2.06314 -0.00001 0.00004 -0.00005 -0.00001 2.06313 R5 2.52378 0.00002 -0.00014 0.00021 0.00007 2.52385 R6 2.66306 -0.00001 0.00013 -0.00017 -0.00004 2.66302 R7 2.64793 -0.00000 0.00008 -0.00011 -0.00004 2.64789 R8 2.59636 0.00005 -0.00026 0.00030 0.00004 2.59640 R9 2.04463 -0.00001 0.00006 -0.00008 -0.00002 2.04462 R10 2.64784 -0.00000 0.00027 -0.00026 0.00001 2.64785 R11 2.04485 -0.00000 -0.00000 -0.00001 -0.00002 2.04483 R12 2.63418 0.00001 -0.00001 0.00002 0.00001 2.63419 R13 2.67532 -0.00002 -0.00003 -0.00002 -0.00005 2.67527 R14 2.61551 0.00003 -0.00010 0.00014 0.00004 2.61554 R15 2.05053 -0.00000 0.00005 -0.00004 0.00001 2.05054 R16 2.04066 -0.00001 0.00004 -0.00007 -0.00003 2.04063 R17 2.45463 -0.00001 0.00011 -0.00011 0.00000 2.45463 R18 1.92316 0.00003 -0.00005 0.00008 0.00003 1.92319 R19 2.75238 -0.00003 -0.00003 -0.00007 -0.00009 2.75229 R20 2.03853 0.00002 0.00000 0.00001 0.00001 2.03854 R21 2.65867 -0.00005 0.00001 -0.00004 -0.00003 2.65864 R22 2.64681 0.00003 -0.00018 0.00020 0.00002 2.64683 R23 2.61183 -0.00000 -0.00016 0.00016 0.00000 2.61183 R24 2.78842 -0.00004 0.00023 -0.00026 -0.00003 2.78839 R25 2.63007 0.00001 0.00011 -0.00009 0.00002 2.63009 R26 2.04309 0.00001 0.00002 -0.00002 -0.00001 2.04308 R27 2.62585 0.00003 0.00002 0.00000 0.00002 2.62587 R28 2.04515 0.00001 -0.00001 0.00002 0.00001 2.04516 R29 2.62673 0.00001 0.00003 -0.00005 -0.00001 2.62672 R30 2.04558 0.00000 -0.00000 0.00001 0.00001 2.04559 R31 2.04760 0.00001 0.00002 -0.00000 0.00002 2.04762 R32 2.29379 -0.00008 0.00026 -0.00032 -0.00007 2.29373 R33 2.33228 -0.00008 0.00031 -0.00025 0.00006 2.33234 A1 1.83926 0.00000 0.00002 -0.00006 -0.00004 1.83922 A2 1.93202 -0.00000 0.00005 -0.00006 -0.00001 1.93201 A3 1.93176 0.00000 0.00001 0.00000 0.00002 1.93177 A4 1.91510 -0.00001 0.00002 -0.00001 0.00000 1.91510 A5 1.91516 -0.00000 0.00002 -0.00001 0.00001 1.91518 A6 1.92859 0.00000 -0.00011 0.00012 0.00001 1.92860 A7 2.08954 0.00003 -0.00000 0.00003 0.00002 2.08956 A8 2.01650 -0.00004 0.00023 -0.00038 -0.00015 2.01635 A9 2.18049 0.00003 -0.00002 0.00013 0.00010 2.18059 A10 2.08619 0.00001 -0.00020 0.00025 0.00005 2.08624 A11 2.10760 0.00000 0.00006 -0.00005 0.00001 2.10760 A12 2.06615 0.00000 -0.00021 0.00026 0.00005 2.06619 A13 2.10943 -0.00001 0.00015 -0.00021 -0.00005 2.10938 A14 2.08459 -0.00001 0.00020 -0.00022 -0.00001 2.08457 A15 2.07610 -0.00001 -0.00010 0.00002 -0.00008 2.07602 A16 2.12246 0.00002 -0.00010 0.00020 0.00010 2.12256 A17 2.09778 0.00000 -0.00032 0.00028 -0.00003 2.09775 A18 2.13846 0.00003 0.00029 -0.00012 0.00017 2.13863 A19 2.04692 -0.00003 0.00003 -0.00017 -0.00014 2.04679 A20 2.10442 0.00001 0.00016 -0.00010 0.00006 2.10448 A21 2.09826 -0.00001 -0.00004 -0.00001 -0.00005 2.09821 A22 2.08048 0.00000 -0.00012 0.00011 -0.00001 2.08047 A23 2.08575 -0.00001 0.00010 -0.00017 -0.00007 2.08568 A24 2.11429 0.00001 -0.00008 0.00014 0.00006 2.11435 A25 2.08315 -0.00000 -0.00002 0.00003 0.00000 2.08315 A26 2.25951 0.00006 -0.00003 0.00029 0.00027 2.25978 A27 1.99026 -0.00002 -0.00010 0.00001 -0.00009 1.99017 A28 2.03249 -0.00004 0.00012 -0.00030 -0.00018 2.03230 A29 2.12632 -0.00001 0.00038 -0.00033 0.00005 2.12637 A30 2.05009 -0.00000 0.00005 -0.00002 0.00003 2.05012 A31 2.10538 0.00001 -0.00046 0.00039 -0.00007 2.10531 A32 2.13539 -0.00005 -0.00092 0.00073 -0.00019 2.13520 A33 2.09471 0.00004 0.00101 -0.00077 0.00023 2.09494 A34 2.05151 0.00001 -0.00011 0.00008 -0.00003 2.05148 A35 2.12835 0.00002 0.00036 -0.00029 0.00007 2.12842 A36 2.09349 -0.00007 -0.00055 0.00042 -0.00013 2.09336 A37 2.05973 0.00005 0.00018 -0.00012 0.00006 2.05979 A38 2.08279 -0.00001 -0.00028 0.00022 -0.00006 2.08273 A39 2.07814 0.00000 0.00008 -0.00004 0.00003 2.07818 A40 2.12202 0.00001 0.00019 -0.00017 0.00002 2.12204 A41 2.09548 -0.00000 -0.00004 0.00004 0.00001 2.09549 A42 2.08778 0.00001 -0.00003 0.00010 0.00007 2.08784 A43 2.09992 -0.00001 0.00007 -0.00014 -0.00007 2.09985 A44 2.09855 -0.00001 0.00017 -0.00016 0.00002 2.09857 A45 2.09781 -0.00000 -0.00001 -0.00003 -0.00004 2.09776 A46 2.08667 0.00001 -0.00016 0.00019 0.00003 2.08670 A47 2.10961 -0.00001 -0.00011 0.00010 -0.00001 2.10960 A48 2.08905 -0.00000 0.00021 -0.00019 0.00002 2.08906 A49 2.08274 0.00001 -0.00008 0.00006 -0.00002 2.08271 A50 2.06214 0.00007 -0.00026 0.00048 0.00022 2.06236 A51 2.03903 -0.00003 -0.00002 0.00004 0.00002 2.03905 A52 2.18197 -0.00004 0.00028 -0.00053 -0.00024 2.18173 D1 3.13823 0.00000 -0.00033 0.00046 0.00013 3.13836 D2 -1.07560 -0.00000 -0.00028 0.00039 0.00011 -1.07549 D3 1.06893 0.00000 -0.00037 0.00050 0.00013 1.06906 D4 -3.14041 -0.00000 -0.00039 0.00030 -0.00008 -3.14050 D5 0.00638 -0.00000 -0.00070 0.00061 -0.00009 0.00629 D6 3.14115 0.00001 -0.00022 0.00059 0.00036 3.14151 D7 -0.00575 0.00001 0.00019 0.00031 0.00049 -0.00526 D8 -0.00534 0.00001 0.00008 0.00030 0.00038 -0.00497 D9 3.13094 0.00001 0.00049 0.00002 0.00050 3.13145 D10 -3.14118 -0.00000 0.00028 -0.00044 -0.00016 -3.14134 D11 -0.00126 -0.00001 0.00041 -0.00073 -0.00033 -0.00159 D12 0.00580 -0.00000 -0.00005 -0.00013 -0.00017 0.00563 D13 -3.13746 -0.00001 0.00008 -0.00042 -0.00034 -3.13780 D14 -0.00188 -0.00000 0.00013 -0.00014 -0.00001 -0.00189 D15 3.13033 0.00001 0.00064 -0.00009 0.00055 3.13088 D16 -3.13803 -0.00000 -0.00029 0.00015 -0.00014 -3.13817 D17 -0.00582 0.00001 0.00022 0.00020 0.00042 -0.00541 D18 0.00864 -0.00001 -0.00037 -0.00019 -0.00056 0.00808 D19 -3.12724 -0.00000 -0.00038 0.00004 -0.00034 -3.12758 D20 -3.12331 -0.00001 -0.00089 -0.00024 -0.00113 -3.12444 D21 0.02400 -0.00001 -0.00090 -0.00001 -0.00091 0.02309 D22 -0.00821 0.00001 0.00040 0.00037 0.00077 -0.00744 D23 -3.14126 0.00000 -0.00006 0.00031 0.00026 -3.14100 D24 3.12796 0.00001 0.00042 0.00014 0.00056 3.12852 D25 -0.00509 0.00000 -0.00004 0.00009 0.00005 -0.00504 D26 0.15296 -0.00001 -0.00285 -0.00112 -0.00398 0.14898 D27 -3.03729 -0.00001 -0.00315 -0.00094 -0.00409 -3.04137 D28 -2.98308 -0.00000 -0.00287 -0.00090 -0.00376 -2.98684 D29 0.10986 -0.00001 -0.00316 -0.00071 -0.00387 0.10599 D30 0.00091 -0.00001 -0.00019 -0.00020 -0.00040 0.00052 D31 -3.13904 -0.00000 -0.00031 0.00008 -0.00023 -3.13927 D32 3.13405 0.00000 0.00026 -0.00015 0.00011 3.13416 D33 -0.00590 0.00000 0.00014 0.00013 0.00027 -0.00563 D34 -3.05153 -0.00003 -0.00006 -0.00098 -0.00104 -3.05258 D35 0.03366 -0.00001 -0.00076 0.00000 -0.00076 0.03290 D36 0.13969 -0.00002 0.00024 -0.00118 -0.00093 0.13876 D37 -3.05830 -0.00001 -0.00046 -0.00019 -0.00065 -3.05895 D38 -2.47692 0.00001 -0.00055 0.00071 0.00016 -2.47675 D39 0.72657 0.00000 -0.00008 -0.00002 -0.00010 0.72647 D40 0.72284 -0.00001 0.00016 -0.00029 -0.00013 0.72271 D41 -2.35687 -0.00001 0.00063 -0.00102 -0.00039 -2.35726 D42 -3.07094 -0.00001 0.00080 -0.00096 -0.00016 -3.07110 D43 0.13281 -0.00001 0.00108 -0.00127 -0.00019 0.13262 D44 0.01022 -0.00001 0.00038 -0.00028 0.00011 0.01033 D45 -3.06922 -0.00001 0.00067 -0.00059 0.00007 -3.06915 D46 3.08241 0.00000 -0.00067 0.00083 0.00016 3.08256 D47 0.00559 0.00001 -0.00093 0.00137 0.00044 0.00603 D48 -0.00022 0.00000 -0.00020 0.00011 -0.00009 -0.00031 D49 -3.07704 0.00001 -0.00046 0.00065 0.00019 -3.07684 D50 -0.01043 0.00000 -0.00026 0.00019 -0.00007 -0.01050 D51 -3.12913 0.00000 -0.00006 0.00004 -0.00002 -3.12914 D52 3.07016 0.00000 -0.00056 0.00052 -0.00004 3.07012 D53 -0.04853 0.00000 -0.00036 0.00037 0.00001 -0.04852 D54 -2.96776 -0.00002 0.00101 -0.00131 -0.00031 -2.96807 D55 0.18323 0.00001 0.00072 -0.00082 -0.00010 0.18313 D56 0.23357 -0.00002 0.00127 -0.00161 -0.00034 0.23323 D57 -2.89863 0.00001 0.00099 -0.00112 -0.00013 -2.89876 D58 0.00049 -0.00000 -0.00006 0.00007 0.00001 0.00050 D59 -3.13640 0.00000 -0.00004 0.00026 0.00022 -3.13618 D60 3.11860 -0.00000 -0.00027 0.00023 -0.00004 3.11855 D61 -0.01830 0.00000 -0.00025 0.00041 0.00017 -0.01813 D62 0.00929 -0.00000 0.00024 -0.00024 0.00001 0.00929 D63 3.13191 -0.00000 0.00027 -0.00027 -0.00000 3.13191 D64 -3.13704 -0.00001 0.00022 -0.00042 -0.00021 -3.13724 D65 -0.01441 -0.00001 0.00025 -0.00046 -0.00021 -0.01463 D66 -0.00939 0.00000 -0.00011 0.00014 0.00003 -0.00936 D67 3.06765 -0.00001 0.00016 -0.00041 -0.00024 3.06741 D68 -3.13214 0.00000 -0.00014 0.00018 0.00004 -3.13210 D69 -0.05509 -0.00001 0.00013 -0.00037 -0.00024 -0.05533 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013389 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-2.536471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226510 -0.213062 0.102878 2 8 0 0.305377 0.355060 1.418087 3 6 0 1.423758 0.214002 2.134368 4 6 0 1.404352 0.805134 3.413451 5 6 0 2.498079 0.725065 4.241165 6 6 0 3.643075 0.044995 3.805502 7 6 0 3.673737 -0.536357 2.538933 8 6 0 2.574742 -0.457582 1.701259 9 1 0 2.619259 -0.916896 0.724973 10 1 0 4.560016 -1.063587 2.201328 11 7 0 4.799772 -0.091735 4.610202 12 6 0 4.976229 0.211404 5.860884 13 6 0 6.279447 0.100666 6.501669 14 6 0 6.430932 -0.347491 7.826641 15 6 0 7.662137 -0.372062 8.454167 16 6 0 8.791477 0.045995 7.756397 17 6 0 8.675701 0.483151 6.442496 18 6 0 7.432010 0.515716 5.822602 19 1 0 7.348016 0.923887 4.822388 20 1 0 9.551301 0.817226 5.900758 21 1 0 9.758658 0.023957 8.241516 22 1 0 7.726845 -0.736598 9.469951 23 7 0 5.268113 -0.882778 8.560519 24 8 0 5.386934 -1.088187 9.750885 25 8 0 4.245429 -1.097207 7.903681 26 1 0 4.129017 0.602153 6.402400 27 1 0 5.586490 -0.527954 4.134267 28 1 0 2.454888 1.198190 5.213369 29 1 0 0.509465 1.327250 3.725248 30 1 0 -0.767223 0.034042 -0.258451 31 1 0 0.978065 0.229121 -0.554148 32 1 0 0.344777 -1.297633 0.143613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434837 0.000000 3 C 2.396400 1.335564 0.000000 4 C 3.658405 2.322023 1.409208 0.000000 5 C 4.813057 3.593691 2.419493 1.373958 0.000000 6 C 5.044693 4.115352 2.783275 2.396538 1.401183 7 C 4.233468 3.660159 2.406058 2.777496 2.423004 8 C 2.851106 2.427054 1.401204 2.428140 2.802793 9 H 2.570532 2.729896 2.166691 3.416036 3.882567 10 H 4.889393 4.552799 3.387157 3.862587 3.407609 11 N 6.422259 5.530715 4.197702 3.710184 2.470049 12 C 7.476271 6.447941 5.148493 4.370440 3.004757 13 C 8.813682 7.848378 6.531759 5.813769 4.449550 14 C 9.908049 8.893006 7.601910 6.787584 5.428936 15 C 11.182927 10.205736 8.899478 8.121236 6.754300 16 C 11.489218 10.596395 9.269235 8.602737 7.240501 17 C 10.586043 9.763371 8.439378 7.883610 6.562576 18 C 9.228520 8.379407 7.056429 6.497725 5.185407 19 H 8.618716 7.842933 6.544175 6.109529 4.888685 20 H 11.028537 10.285672 8.978114 8.518193 7.246426 21 H 12.536166 11.663333 10.334599 9.680645 8.319277 22 H 12.011294 11.004655 9.718196 8.889997 7.537683 23 N 9.869041 8.784949 7.568184 6.653571 5.377273 24 O 10.976332 9.866140 8.684112 7.720666 6.479999 25 O 8.819634 7.726320 6.554851 5.643827 4.448363 26 H 7.455073 6.286864 5.068056 4.049545 2.710351 27 H 6.714212 6.003957 4.677439 4.448256 3.334632 28 H 5.751035 4.442457 3.392949 2.120807 1.082078 29 H 3.946415 2.511931 2.146195 1.081964 2.140884 30 H 1.085875 2.016011 3.249363 4.335110 5.602343 31 H 1.091807 2.087601 2.725250 4.031793 5.054842 32 H 1.091760 2.087398 2.722562 4.029413 5.051529 6 7 8 9 10 6 C 0.000000 7 C 1.393953 0.000000 8 C 2.412832 1.384086 0.000000 9 H 3.385719 2.132413 1.079855 0.000000 10 H 2.154788 1.085100 2.135094 2.442884 0.000000 11 N 1.415692 2.399124 3.680564 4.531063 2.608573 12 C 2.455522 3.645681 4.849449 5.762461 3.897587 13 C 3.771322 4.785269 6.089369 6.913944 4.775443 14 C 4.908742 5.966376 7.238966 8.080023 5.971371 15 C 6.159292 7.136128 8.455216 9.244886 7.014226 16 C 6.489654 7.331598 8.692875 9.405550 7.070730 17 C 5.698512 6.426263 7.783702 8.445750 6.108909 18 C 4.318135 5.100388 6.444053 7.155471 4.884278 19 H 3.941205 4.565830 5.868053 6.522150 4.311955 20 H 6.316136 6.905057 8.242166 8.823216 6.491238 21 H 7.555066 8.358210 9.727050 10.409354 8.043165 22 H 7.026667 8.031612 9.326017 10.128899 7.935277 23 N 5.109961 6.238713 7.381361 8.271238 6.401047 24 O 6.298629 7.433156 8.550004 9.442270 7.594749 25 O 4.296805 5.424196 6.455258 7.362798 5.711123 26 H 2.700082 4.053377 5.063550 6.067954 4.539765 27 H 2.052613 2.490740 3.872352 4.536411 2.253177 28 H 2.173416 3.412748 3.884695 4.964504 4.315042 29 H 3.386759 3.859144 3.398165 4.299893 4.944229 30 H 5.997213 5.279473 3.905238 3.652351 5.969487 31 H 5.112996 4.173698 2.847420 2.375505 4.700438 32 H 5.107920 4.171219 2.846874 2.378279 4.696510 11 12 13 14 15 11 N 0.000000 12 C 1.298936 0.000000 13 C 2.409171 1.456449 0.000000 14 C 3.615463 2.508530 1.406892 0.000000 15 C 4.800811 3.778842 2.438761 1.382121 0.000000 16 C 5.084410 4.263384 2.808492 2.394147 1.391784 17 C 4.325578 3.754759 2.427309 2.764926 2.409465 18 C 2.961011 2.474859 1.400642 2.400720 2.786798 19 H 2.751374 2.685420 2.153953 3.388655 3.868847 20 H 5.006873 4.615181 3.402878 3.847376 3.391644 21 H 6.147388 5.345482 3.890741 3.373998 2.144168 22 H 5.709709 4.635727 3.406857 2.128677 1.081153 23 N 4.055872 2.927535 2.495761 1.475553 2.450202 24 O 5.269184 4.121859 3.573144 2.311120 2.714933 25 O 3.487876 2.533684 2.745500 2.311803 3.535925 26 H 2.035527 1.078747 2.210361 2.868641 4.200212 27 H 1.017706 1.974911 2.545573 3.792001 4.795221 28 H 2.743392 2.783916 4.182288 5.002724 6.331186 29 H 4.604715 5.075238 6.519641 7.395265 8.741342 30 H 7.396690 8.394341 9.765204 10.831791 12.129663 31 H 6.432643 7.558986 8.826421 10.015181 11.233342 32 H 6.422740 7.510974 8.809110 9.847485 11.111514 16 17 18 19 20 16 C 0.000000 17 C 1.389549 0.000000 18 C 2.410052 1.389999 0.000000 19 H 3.385659 2.140501 1.083553 0.000000 20 H 2.148378 1.082479 2.142058 2.455346 0.000000 21 H 1.082250 2.149448 3.392088 4.279194 2.480206 22 H 2.163830 3.399059 3.867606 4.949805 4.299087 23 N 3.731397 4.238330 3.759577 4.643668 5.320718 24 O 4.105516 4.922452 4.710228 5.673127 5.982979 25 O 4.689899 4.925435 4.133607 4.817181 5.985736 26 H 4.886835 4.548418 3.354609 3.600265 5.449685 27 H 4.870440 3.986663 2.710289 2.384183 4.544197 28 H 6.924371 6.381266 5.060502 4.916382 7.139798 29 H 9.299651 8.647737 7.278675 6.937738 9.313848 30 H 12.474240 11.587632 10.219522 9.615812 12.042473 31 H 11.408247 10.405343 9.077361 8.364575 10.747653 32 H 11.450177 10.594877 9.261102 8.710421 11.062433 21 22 23 24 25 21 H 0.000000 22 H 2.493143 0.000000 23 N 4.592268 2.625605 0.000000 24 O 4.756788 2.382798 1.213789 0.000000 25 O 5.636208 3.834514 1.234220 2.171469 0.000000 26 H 5.950590 4.913909 2.856578 3.956256 2.270512 27 H 5.880568 5.752754 4.451850 5.648016 4.041160 28 H 7.993345 7.046662 4.842322 5.866300 3.963921 29 H 10.375106 9.452601 7.135040 8.119873 6.106941 30 H 13.529365 12.937731 10.725673 11.803383 9.645040 31 H 12.429988 12.122756 10.134988 11.285705 9.163497 32 H 12.487746 11.907572 9.759900 10.852045 8.687572 26 27 28 29 30 26 H 0.000000 27 H 2.923320 0.000000 28 H 2.138168 3.735099 0.000000 29 H 4.560051 5.420818 2.452719 0.000000 30 H 8.286305 7.744771 6.455853 4.378604 0.000000 31 H 7.645993 6.617551 6.031944 4.442826 1.780876 32 H 7.556591 6.632743 6.031925 4.443562 1.780886 31 32 31 H 0.000000 32 H 1.794129 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.551777 -0.189141 0.443903 2 8 0 -5.550839 0.497669 -0.321062 3 6 0 -4.263744 0.175585 -0.168155 4 6 0 -3.356534 0.906068 -0.961397 5 6 0 -2.006242 0.662514 -0.889632 6 6 0 -1.529754 -0.322798 -0.014741 7 6 0 -2.420572 -1.055300 0.768196 8 6 0 -3.781713 -0.814134 0.698721 9 1 0 -4.453851 -1.391782 1.315680 10 1 0 -2.051995 -1.818061 1.446273 11 7 0 -0.151722 -0.616073 0.123835 12 6 0 0.878540 0.010269 -0.359372 13 6 0 2.232663 -0.502252 -0.201516 14 6 0 3.333641 0.341002 0.035372 15 6 0 4.625849 -0.144751 0.102473 16 6 0 4.850412 -1.509136 -0.055914 17 6 0 3.782087 -2.369073 -0.279602 18 6 0 2.486788 -1.870811 -0.357288 19 1 0 1.673036 -2.543539 -0.600866 20 1 0 3.955215 -3.429381 -0.412016 21 1 0 5.859836 -1.895290 0.000777 22 1 0 5.436269 0.543510 0.298450 23 7 0 3.118368 1.776853 0.298515 24 8 0 4.087345 2.507642 0.316222 25 8 0 1.954921 2.138823 0.495155 26 1 0 0.692911 0.904784 -0.933027 27 1 0 0.043735 -1.414489 0.723880 28 1 0 -1.336830 1.233769 -1.519274 29 1 0 -3.749756 1.659307 -1.631214 30 1 0 -7.497250 0.252190 0.143185 31 1 0 -6.551918 -1.255592 0.209970 32 1 0 -6.395209 -0.032211 1.512921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9991694 0.1461233 0.1316364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0709814511 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000538 0.000006 -0.000010 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) = -876.405131204 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000187 -0.000008548 -0.000014462 2 8 0.000017589 0.000001346 0.000022312 3 6 -0.000007621 0.000010335 -0.000022596 4 6 -0.000014081 0.000004409 -0.000008758 5 6 0.000030502 0.000008550 0.000022284 6 6 0.000004693 -0.000010476 0.000008346 7 6 0.000017502 -0.000002792 -0.000001981 8 6 -0.000018194 -0.000001830 -0.000011082 9 1 0.000000312 -0.000007724 -0.000000244 10 1 0.000000051 0.000000766 0.000002706 11 7 -0.000039652 0.000023456 0.000031825 12 6 0.000008852 0.000005046 -0.000018307 13 6 -0.000009753 -0.000039319 0.000027344 14 6 -0.000030832 -0.000007488 0.000003912 15 6 0.000004525 0.000008862 -0.000018860 16 6 -0.000003749 -0.000013033 0.000028042 17 6 0.000007575 0.000006065 -0.000021891 18 6 0.000006071 0.000001781 -0.000006932 19 1 -0.000008791 0.000009191 -0.000005288 20 1 0.000001379 0.000002473 0.000003124 21 1 0.000003464 0.000001865 -0.000000202 22 1 -0.000002346 -0.000006835 0.000009813 23 7 -0.000049531 0.000006834 0.000006191 24 8 0.000013373 0.000001914 -0.000045080 25 8 0.000072580 0.000007910 0.000027681 26 1 -0.000001657 0.000014471 -0.000012437 27 1 0.000014042 -0.000004189 -0.000012346 28 1 -0.000010675 -0.000009199 0.000002752 29 1 0.000000936 -0.000007170 0.000003386 30 1 0.000000090 -0.000002837 -0.000005012 31 1 -0.000003679 0.000002856 0.000003097 32 1 -0.000003160 0.000003310 0.000002664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072580 RMS 0.000016455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076141 RMS 0.000012031 Search for a local minimum. Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 18 DE= -3.34D-07 DEPred=-2.54D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.46D-03 DXMaxT set to 9.11D-01 ITU= 0 1 1 1 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00288 0.00371 0.00607 0.01289 Eigenvalues --- 0.01306 0.01310 0.01348 0.01448 0.01656 Eigenvalues --- 0.01685 0.01744 0.01760 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01767 0.01770 0.01776 Eigenvalues --- 0.01829 0.01850 0.01993 0.02047 0.02290 Eigenvalues --- 0.02554 0.09826 0.10388 0.11099 0.15099 Eigenvalues --- 0.15608 0.15924 0.15979 0.15998 0.16000 Eigenvalues --- 0.16007 0.16019 0.16050 0.16100 0.16200 Eigenvalues --- 0.16340 0.16812 0.20542 0.21457 0.22010 Eigenvalues --- 0.22103 0.22403 0.22597 0.22964 0.24253 Eigenvalues --- 0.24672 0.24877 0.25184 0.25822 0.26422 Eigenvalues --- 0.27315 0.30196 0.31229 0.32194 0.33478 Eigenvalues --- 0.34721 0.34771 0.34794 0.34802 0.34811 Eigenvalues --- 0.34812 0.34814 0.34820 0.34822 0.34838 Eigenvalues --- 0.35035 0.35053 0.36036 0.37852 0.38088 Eigenvalues --- 0.38377 0.38563 0.39629 0.40781 0.41141 Eigenvalues --- 0.41732 0.41792 0.41934 0.42430 0.44624 Eigenvalues --- 0.48786 0.60786 0.64805 0.69623 0.85770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-2.85263591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83217 -0.64492 -0.12030 -0.09186 0.02737 RFO-DIIS coefs: 0.01145 -0.01389 Iteration 1 RMS(Cart)= 0.00341644 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71145 0.00002 0.00008 0.00001 0.00009 2.71154 R2 2.05201 0.00000 -0.00001 0.00001 -0.00000 2.05200 R3 2.06322 -0.00000 -0.00000 -0.00001 -0.00001 2.06320 R4 2.06313 -0.00000 -0.00000 -0.00001 -0.00002 2.06311 R5 2.52385 -0.00001 -0.00003 0.00002 -0.00001 2.52384 R6 2.66302 0.00001 -0.00005 0.00007 0.00002 2.66304 R7 2.64789 -0.00000 -0.00004 0.00001 -0.00003 2.64786 R8 2.59640 0.00002 0.00003 0.00003 0.00006 2.59646 R9 2.04462 -0.00000 -0.00001 -0.00001 -0.00002 2.04460 R10 2.64785 -0.00000 -0.00002 0.00002 0.00001 2.64786 R11 2.04483 -0.00000 0.00000 -0.00002 -0.00001 2.04482 R12 2.63419 0.00001 -0.00001 0.00005 0.00004 2.63423 R13 2.67527 -0.00002 -0.00013 0.00004 -0.00009 2.67518 R14 2.61554 0.00002 0.00003 0.00002 0.00005 2.61559 R15 2.05054 -0.00000 0.00001 -0.00001 0.00001 2.05055 R16 2.04063 0.00000 -0.00003 0.00002 -0.00000 2.04063 R17 2.45463 -0.00002 -0.00004 0.00003 -0.00001 2.45462 R18 1.92319 0.00002 0.00002 0.00003 0.00005 1.92324 R19 2.75229 0.00001 -0.00005 0.00005 0.00000 2.75229 R20 2.03854 0.00000 0.00004 -0.00003 0.00001 2.03855 R21 2.65864 -0.00001 -0.00007 0.00001 -0.00005 2.65859 R22 2.64683 0.00001 -0.00004 0.00007 0.00003 2.64686 R23 2.61183 0.00000 -0.00003 0.00004 0.00001 2.61184 R24 2.78839 -0.00004 -0.00009 -0.00004 -0.00013 2.78826 R25 2.63009 -0.00001 0.00006 -0.00006 -0.00000 2.63009 R26 2.04308 0.00001 -0.00001 0.00003 0.00002 2.04310 R27 2.62587 0.00002 -0.00000 0.00006 0.00006 2.62593 R28 2.04516 0.00000 0.00001 0.00000 0.00001 2.04517 R29 2.62672 0.00001 0.00002 -0.00000 0.00002 2.62674 R30 2.04559 0.00000 0.00001 -0.00000 0.00000 2.04559 R31 2.04762 0.00001 0.00001 0.00002 0.00003 2.04765 R32 2.29373 -0.00004 -0.00004 -0.00003 -0.00006 2.29367 R33 2.33234 -0.00008 0.00018 -0.00025 -0.00007 2.33227 A1 1.83922 0.00001 -0.00007 0.00009 0.00002 1.83924 A2 1.93201 -0.00000 0.00003 -0.00006 -0.00004 1.93197 A3 1.93177 -0.00000 0.00004 -0.00007 -0.00003 1.93174 A4 1.91510 -0.00000 -0.00000 0.00000 -0.00000 1.91510 A5 1.91518 -0.00000 0.00001 -0.00000 0.00001 1.91518 A6 1.92860 0.00000 -0.00000 0.00004 0.00004 1.92864 A7 2.08956 0.00000 -0.00002 0.00002 0.00000 2.08956 A8 2.01635 -0.00000 -0.00016 0.00009 -0.00007 2.01628 A9 2.18059 0.00000 0.00010 -0.00005 0.00005 2.18064 A10 2.08624 -0.00000 0.00006 -0.00004 0.00002 2.08626 A11 2.10760 0.00001 -0.00000 0.00005 0.00004 2.10765 A12 2.06619 -0.00000 0.00004 -0.00003 0.00001 2.06621 A13 2.10938 -0.00001 -0.00004 -0.00002 -0.00006 2.10932 A14 2.08457 -0.00001 -0.00002 -0.00003 -0.00005 2.08453 A15 2.07602 -0.00000 -0.00005 -0.00003 -0.00008 2.07595 A16 2.12256 0.00001 0.00007 0.00006 0.00013 2.12268 A17 2.09775 0.00000 -0.00001 -0.00001 -0.00002 2.09773 A18 2.13863 0.00001 0.00010 0.00007 0.00017 2.13880 A19 2.04679 -0.00002 -0.00009 -0.00006 -0.00015 2.04664 A20 2.10448 0.00000 0.00005 0.00003 0.00007 2.10455 A21 2.09821 -0.00000 -0.00002 -0.00003 -0.00005 2.09816 A22 2.08047 0.00000 -0.00002 0.00001 -0.00002 2.08045 A23 2.08568 -0.00001 -0.00007 0.00001 -0.00006 2.08562 A24 2.11435 0.00001 0.00006 -0.00000 0.00006 2.11441 A25 2.08315 -0.00000 0.00001 -0.00000 0.00000 2.08315 A26 2.25978 0.00004 0.00018 0.00018 0.00037 2.26015 A27 1.99017 -0.00002 -0.00005 -0.00012 -0.00017 1.99000 A28 2.03230 -0.00002 -0.00014 -0.00006 -0.00020 2.03210 A29 2.12637 -0.00002 0.00007 -0.00016 -0.00009 2.12628 A30 2.05012 0.00000 -0.00003 0.00004 0.00001 2.05013 A31 2.10531 0.00002 -0.00006 0.00012 0.00007 2.10538 A32 2.13520 0.00003 -0.00040 0.00036 -0.00004 2.13516 A33 2.09494 -0.00003 0.00040 -0.00033 0.00007 2.09501 A34 2.05148 -0.00000 -0.00000 -0.00002 -0.00002 2.05146 A35 2.12842 0.00000 0.00014 -0.00007 0.00007 2.12849 A36 2.09336 0.00002 -0.00037 0.00025 -0.00012 2.09324 A37 2.05979 -0.00002 0.00023 -0.00018 0.00005 2.05984 A38 2.08273 0.00001 -0.00014 0.00011 -0.00003 2.08270 A39 2.07818 -0.00001 0.00008 -0.00008 -0.00001 2.07817 A40 2.12204 -0.00000 0.00006 -0.00003 0.00003 2.12208 A41 2.09549 -0.00000 0.00002 -0.00003 -0.00001 2.09548 A42 2.08784 0.00000 0.00006 -0.00000 0.00006 2.08790 A43 2.09985 0.00000 -0.00008 0.00003 -0.00005 2.09980 A44 2.09857 -0.00001 0.00005 -0.00004 0.00001 2.09857 A45 2.09776 0.00000 -0.00005 0.00001 -0.00004 2.09772 A46 2.08670 0.00001 0.00000 0.00003 0.00003 2.08674 A47 2.10960 0.00000 -0.00007 0.00006 -0.00001 2.10959 A48 2.08906 -0.00001 0.00005 -0.00009 -0.00005 2.08902 A49 2.08271 0.00001 -0.00000 0.00005 0.00005 2.08276 A50 2.06236 -0.00001 0.00026 -0.00017 0.00008 2.06244 A51 2.03905 -0.00001 -0.00013 0.00002 -0.00011 2.03894 A52 2.18173 0.00002 -0.00013 0.00015 0.00003 2.18176 D1 3.13836 -0.00000 -0.00007 0.00004 -0.00004 3.13832 D2 -1.07549 -0.00000 -0.00011 0.00006 -0.00004 -1.07554 D3 1.06906 -0.00000 -0.00006 0.00003 -0.00004 1.06902 D4 -3.14050 0.00000 0.00007 0.00011 0.00018 -3.14032 D5 0.00629 -0.00000 -0.00012 -0.00008 -0.00020 0.00609 D6 3.14151 -0.00000 0.00029 -0.00022 0.00007 3.14158 D7 -0.00526 0.00000 0.00029 0.00016 0.00045 -0.00480 D8 -0.00497 0.00000 0.00046 -0.00004 0.00042 -0.00454 D9 3.13145 0.00001 0.00046 0.00034 0.00080 3.13225 D10 -3.14134 0.00000 -0.00013 0.00009 -0.00004 -3.14138 D11 -0.00159 0.00000 -0.00026 0.00011 -0.00015 -0.00174 D12 0.00563 -0.00000 -0.00032 -0.00011 -0.00043 0.00520 D13 -3.13780 -0.00001 -0.00045 -0.00009 -0.00054 -3.13834 D14 -0.00189 -0.00000 -0.00006 0.00009 0.00003 -0.00186 D15 3.13088 0.00001 0.00043 0.00031 0.00074 3.13162 D16 -3.13817 -0.00000 -0.00006 -0.00030 -0.00036 -3.13854 D17 -0.00541 0.00000 0.00043 -0.00008 0.00035 -0.00506 D18 0.00808 -0.00000 -0.00048 0.00000 -0.00047 0.00761 D19 -3.12758 -0.00000 -0.00031 -0.00007 -0.00038 -3.12796 D20 -3.12444 -0.00001 -0.00098 -0.00023 -0.00120 -3.12565 D21 0.02309 -0.00001 -0.00081 -0.00030 -0.00111 0.02197 D22 -0.00744 0.00000 0.00061 -0.00015 0.00046 -0.00697 D23 -3.14100 0.00000 0.00027 0.00000 0.00027 -3.14073 D24 3.12852 0.00000 0.00046 -0.00008 0.00038 3.12890 D25 -0.00504 0.00000 0.00011 0.00008 0.00019 -0.00485 D26 0.14898 -0.00000 -0.00497 0.00002 -0.00494 0.14404 D27 -3.04137 -0.00001 -0.00503 0.00014 -0.00489 -3.04627 D28 -2.98684 -0.00000 -0.00480 -0.00005 -0.00486 -2.99169 D29 0.10599 -0.00001 -0.00487 0.00006 -0.00480 0.10119 D30 0.00052 0.00000 -0.00021 0.00020 -0.00001 0.00051 D31 -3.13927 0.00000 -0.00009 0.00018 0.00010 -3.13918 D32 3.13416 0.00000 0.00013 0.00005 0.00018 3.13434 D33 -0.00563 0.00000 0.00026 0.00003 0.00028 -0.00535 D34 -3.05258 -0.00001 -0.00066 -0.00006 -0.00072 -3.05330 D35 0.03290 -0.00001 -0.00100 -0.00012 -0.00112 0.03178 D36 0.13876 -0.00001 -0.00060 -0.00018 -0.00078 0.13798 D37 -3.05895 -0.00001 -0.00094 -0.00023 -0.00117 -3.06012 D38 -2.47675 0.00000 0.00047 0.00032 0.00078 -2.47597 D39 0.72647 0.00001 0.00062 0.00006 0.00068 0.72715 D40 0.72271 0.00000 0.00082 0.00038 0.00119 0.72390 D41 -2.35726 0.00001 0.00097 0.00012 0.00109 -2.35617 D42 -3.07110 -0.00000 0.00019 -0.00032 -0.00013 -3.07123 D43 0.13262 0.00000 0.00031 -0.00031 0.00000 0.13262 D44 0.01033 -0.00000 0.00005 -0.00008 -0.00003 0.01030 D45 -3.06915 -0.00000 0.00018 -0.00007 0.00011 -3.06904 D46 3.08256 0.00000 -0.00015 0.00026 0.00011 3.08267 D47 0.00603 0.00000 0.00020 0.00003 0.00023 0.00625 D48 -0.00031 0.00000 0.00001 -0.00001 0.00000 -0.00030 D49 -3.07684 0.00000 0.00036 -0.00024 0.00012 -3.07672 D50 -0.01050 0.00000 -0.00005 0.00006 0.00001 -0.01049 D51 -3.12914 0.00000 -0.00001 0.00008 0.00007 -3.12907 D52 3.07012 -0.00000 -0.00020 0.00007 -0.00013 3.06999 D53 -0.04852 0.00000 -0.00016 0.00009 -0.00007 -0.04859 D54 -2.96807 -0.00001 -0.00026 0.00008 -0.00018 -2.96825 D55 0.18313 0.00001 -0.00009 0.00005 -0.00004 0.18308 D56 0.23323 -0.00001 -0.00014 0.00008 -0.00005 0.23318 D57 -2.89876 0.00001 0.00003 0.00005 0.00009 -2.89868 D58 0.00050 0.00000 -0.00000 0.00003 0.00003 0.00053 D59 -3.13618 -0.00000 0.00012 -0.00003 0.00009 -3.13609 D60 3.11855 0.00000 -0.00004 0.00001 -0.00004 3.11852 D61 -0.01813 -0.00000 0.00008 -0.00006 0.00003 -0.01810 D62 0.00929 -0.00000 0.00006 -0.00011 -0.00005 0.00925 D63 3.13191 -0.00000 -0.00009 0.00006 -0.00003 3.13188 D64 -3.13724 -0.00000 -0.00007 -0.00005 -0.00011 -3.13736 D65 -0.01463 -0.00000 -0.00022 0.00012 -0.00010 -0.01472 D66 -0.00936 0.00000 -0.00007 0.00010 0.00003 -0.00933 D67 3.06741 -0.00000 -0.00041 0.00032 -0.00009 3.06732 D68 -3.13210 0.00000 0.00009 -0.00007 0.00002 -3.13208 D69 -0.05533 -0.00000 -0.00026 0.00016 -0.00010 -0.05543 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013591 0.001800 NO RMS Displacement 0.003416 0.001200 NO Predicted change in Energy=-1.402748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227827 -0.211630 0.101473 2 8 0 0.305060 0.353612 1.418073 3 6 0 1.423322 0.212836 2.134588 4 6 0 1.402085 0.800829 3.415102 5 6 0 2.495504 0.720874 4.243284 6 6 0 3.642053 0.044081 3.806588 7 6 0 3.674299 -0.534589 2.538809 8 6 0 2.575620 -0.455929 1.700666 9 1 0 2.621415 -0.913234 0.723498 10 1 0 4.561706 -1.059493 2.200531 11 7 0 4.798804 -0.092119 4.611218 12 6 0 4.976283 0.213020 5.861261 13 6 0 6.279648 0.101299 6.501579 14 6 0 6.431094 -0.345583 7.826957 15 6 0 7.662514 -0.371254 8.454024 16 6 0 8.792160 0.044397 7.755317 17 6 0 8.676438 0.480306 6.440964 18 6 0 7.432523 0.513958 5.821550 19 1 0 7.348619 0.921241 4.820950 20 1 0 9.552305 0.812540 5.898522 21 1 0 9.759559 0.021440 8.239973 22 1 0 7.727098 -0.734823 9.470175 23 7 0 5.267831 -0.878479 8.561733 24 8 0 5.386700 -1.082970 9.752219 25 8 0 4.244736 -1.092143 7.905355 26 1 0 4.130035 0.606486 6.402328 27 1 0 5.584982 -0.529845 4.135718 28 1 0 2.450503 1.190998 5.216854 29 1 0 0.505912 1.320165 3.727820 30 1 0 -0.766158 0.034548 -0.259788 31 1 0 0.978921 0.233414 -0.554133 32 1 0 0.347988 -1.296072 0.139793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434887 0.000000 3 C 2.396443 1.335560 0.000000 4 C 3.658428 2.321980 1.409221 0.000000 5 C 4.813162 3.593709 2.419562 1.373989 0.000000 6 C 5.044819 4.115377 2.783312 2.396536 1.401187 7 C 4.233565 3.660153 2.406021 2.777443 2.423011 8 C 2.851181 2.427067 1.401187 2.428151 2.802890 9 H 2.570686 2.729988 2.166711 3.416067 3.882662 10 H 4.889522 4.552817 3.387126 3.862536 3.407600 11 N 6.422298 5.530694 4.197686 3.710222 2.470126 12 C 7.476853 6.448411 5.148944 4.370824 3.005001 13 C 8.813843 7.848656 6.531995 5.814319 4.450114 14 C 9.908662 8.893310 7.602150 6.787463 5.428527 15 C 11.183254 10.205987 8.899661 8.121422 6.754337 16 C 11.488894 10.596563 9.269345 8.603655 7.241538 17 C 10.585223 9.763475 8.439437 7.885099 6.564419 18 C 9.227860 8.379561 7.056547 6.499190 5.187281 19 H 8.617571 7.843053 6.544274 6.111642 4.891479 20 H 11.027266 10.285746 8.978152 8.520188 7.248907 21 H 12.535686 11.663456 10.334660 9.681642 8.320410 22 H 12.011885 11.004894 9.718358 8.889765 7.537175 23 N 9.870275 8.785159 7.568316 6.652208 5.375195 24 O 10.977709 9.866348 8.684226 7.719126 6.477748 25 O 8.821080 7.726324 6.554777 5.641488 4.444953 26 H 7.456361 6.287859 5.069010 4.050061 2.710396 27 H 6.713829 6.003637 4.677126 4.448214 3.334778 28 H 5.751067 4.442395 3.392973 2.120783 1.082071 29 H 3.946407 2.511872 2.146208 1.081956 2.140871 30 H 1.085873 2.016067 3.249407 4.335122 5.602423 31 H 1.091800 2.087614 2.725277 4.031856 5.054983 32 H 1.091752 2.087415 2.722564 4.029363 5.051588 6 7 8 9 10 6 C 0.000000 7 C 1.393974 0.000000 8 C 2.412922 1.384112 0.000000 9 H 3.385793 2.132437 1.079854 0.000000 10 H 2.154775 1.085102 2.135110 2.442897 0.000000 11 N 1.415646 2.398994 3.680518 4.530962 2.608340 12 C 2.455686 3.645926 4.849869 5.762852 3.897706 13 C 3.771361 4.784951 6.089261 6.913622 4.774702 14 C 4.908560 5.966587 7.239358 8.080533 5.971679 15 C 6.159163 7.135988 8.455265 9.244861 7.013905 16 C 6.489690 7.330736 8.692209 9.404342 7.069015 17 C 5.698707 6.424813 7.782476 8.443617 6.106002 18 C 4.318393 5.099028 6.442970 7.153584 4.881507 19 H 3.941697 4.563796 5.866369 6.519269 4.307759 20 H 6.316471 6.903144 8.240458 8.820227 6.487351 21 H 7.555085 8.357203 9.726222 10.407887 8.041203 22 H 7.026415 8.031757 9.326348 10.129372 7.935543 23 N 5.109372 6.239649 7.382465 8.273007 6.402833 24 O 6.297981 7.434132 8.551190 9.444226 7.596654 25 O 4.295827 5.425504 6.456693 7.365206 5.713717 26 H 2.700425 4.054199 5.064638 6.069151 4.540586 27 H 2.052484 2.490151 3.871847 4.535742 2.252236 28 H 2.173490 3.412807 3.884790 4.964600 4.315100 29 H 3.386735 3.859085 3.398169 4.299928 4.944173 30 H 5.997318 5.279557 3.905308 3.652505 5.969609 31 H 5.113121 4.173869 2.847589 2.375906 4.700652 32 H 5.108058 4.171268 2.846842 2.378181 4.696597 11 12 13 14 15 11 N 0.000000 12 C 1.298929 0.000000 13 C 2.409103 1.456451 0.000000 14 C 3.615190 2.508480 1.406864 0.000000 15 C 4.800616 3.778841 2.438784 1.382125 0.000000 16 C 5.084378 4.263426 2.808525 2.394129 1.391782 17 C 4.325700 3.754815 2.427328 2.764894 2.409483 18 C 2.961201 2.474925 1.400659 2.400694 2.786829 19 H 2.751807 2.685480 2.153955 3.388625 3.868890 20 H 5.007128 4.615278 3.402914 3.847346 3.391647 21 H 6.147345 5.345531 3.890780 3.374013 2.144206 22 H 5.709417 4.635693 3.406871 2.128685 1.081164 23 N 4.055234 2.927272 2.495590 1.475484 2.450181 24 O 5.268520 4.121600 3.573025 2.311088 2.714991 25 O 3.486887 2.533167 2.745133 2.311635 3.535806 26 H 2.035529 1.078752 2.210408 2.868950 4.200458 27 H 1.017733 1.974807 2.545232 3.791452 4.794691 28 H 2.743665 2.784110 4.183338 5.001882 6.331269 29 H 4.604764 5.075584 6.520384 7.394959 8.741559 30 H 7.396725 8.394923 9.765446 10.832377 12.130034 31 H 6.432599 7.558876 8.825998 10.015194 11.233118 32 H 6.422842 7.512235 8.809629 9.848863 11.112337 16 17 18 19 20 16 C 0.000000 17 C 1.389580 0.000000 18 C 2.410095 1.390011 0.000000 19 H 3.385732 2.140554 1.083569 0.000000 20 H 2.148383 1.082482 2.142091 2.455446 0.000000 21 H 1.082256 2.149452 3.392115 4.279252 2.480158 22 H 2.163857 3.399103 3.867647 4.949858 4.299118 23 N 3.731341 4.238226 3.759438 4.643504 5.320616 24 O 4.105573 4.922460 4.710172 5.673042 5.982992 25 O 4.689702 4.925141 4.133254 4.816779 5.985439 26 H 4.886915 4.548318 3.354444 3.599877 5.449523 27 H 4.870036 3.986435 2.710159 2.384452 4.544131 28 H 6.926407 6.384810 5.064046 4.921488 7.144473 29 H 9.301087 8.650087 7.280907 6.940944 9.317020 30 H 12.474112 11.587122 10.219142 9.615078 12.041625 31 H 11.407428 10.404042 9.076178 8.362874 10.745932 32 H 11.449765 10.593552 9.260086 8.708532 11.060229 21 22 23 24 25 21 H 0.000000 22 H 2.493236 0.000000 23 N 4.592276 2.625624 0.000000 24 O 4.756942 2.382901 1.213756 0.000000 25 O 5.636072 3.834473 1.234182 2.171421 0.000000 26 H 5.950694 4.914230 2.857049 3.956670 2.271032 27 H 5.880129 5.752140 4.451038 5.647154 4.040124 28 H 7.995587 7.045707 4.838212 5.861887 3.957278 29 H 10.376714 9.452150 7.132785 8.117298 6.103264 30 H 13.529110 12.938296 10.726690 11.804524 9.646142 31 H 12.429032 12.122794 10.135584 11.286376 9.164366 32 H 12.487050 11.908916 9.762597 10.855080 8.690811 26 27 28 29 30 26 H 0.000000 27 H 2.923293 0.000000 28 H 2.137249 3.735654 0.000000 29 H 4.560328 5.420873 2.452618 0.000000 30 H 8.287557 7.744417 6.455841 4.378584 0.000000 31 H 7.645983 6.617633 6.032148 4.442960 1.780868 32 H 7.559295 6.631789 6.031802 4.443375 1.780881 31 32 31 H 0.000000 32 H 1.794140 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.552133 -0.192521 0.441758 2 8 0 -5.551020 0.498388 -0.319371 3 6 0 -4.263862 0.176251 -0.167144 4 6 0 -3.356567 0.911104 -0.956264 5 6 0 -2.006145 0.667970 -0.884919 6 6 0 -1.529650 -0.321378 -0.014592 7 6 0 -2.420534 -1.057815 0.764605 8 6 0 -3.781799 -0.817080 0.695545 9 1 0 -4.453913 -1.397782 1.309655 10 1 0 -2.051898 -1.823523 1.439324 11 7 0 -0.151672 -0.615051 0.123202 12 6 0 0.878788 0.010644 -0.360405 13 6 0 2.232694 -0.502338 -0.202176 14 6 0 3.333819 0.340558 0.035132 15 6 0 4.625883 -0.145513 0.102765 16 6 0 4.850137 -1.509959 -0.055522 17 6 0 3.781636 -2.369607 -0.279672 18 6 0 2.486494 -1.870986 -0.357859 19 1 0 1.672620 -2.543436 -0.601870 20 1 0 3.954562 -3.429957 -0.412037 21 1 0 5.859407 -1.896461 0.001654 22 1 0 5.436390 0.542554 0.299123 23 7 0 3.118713 1.776358 0.298312 24 8 0 4.087745 2.507005 0.316617 25 8 0 1.955250 2.138380 0.494522 26 1 0 0.693433 0.904661 -0.934933 27 1 0 0.043724 -1.413577 0.723167 28 1 0 -1.336712 1.243203 -1.510894 29 1 0 -3.749752 1.667642 -1.622360 30 1 0 -7.497644 0.249740 0.142536 31 1 0 -6.551579 -1.257848 0.202791 32 1 0 -6.396287 -0.040523 1.511585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9993436 0.1461371 0.1316185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0864300723 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000552 -0.000001 0.000017 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) = -876.405131420 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004188 0.000001596 0.000010818 2 8 0.000012009 -0.000008914 -0.000008438 3 6 -0.000025618 0.000008383 -0.000010842 4 6 0.000022090 0.000001645 0.000012341 5 6 0.000000712 0.000003671 -0.000001636 6 6 -0.000011202 -0.000007015 -0.000010266 7 6 0.000001161 -0.000002792 -0.000002528 8 6 0.000004299 -0.000000862 0.000010526 9 1 0.000000816 -0.000000479 -0.000004907 10 1 -0.000000449 0.000000846 -0.000000294 11 7 0.000018903 0.000003765 0.000037864 12 6 -0.000031969 0.000026924 -0.000049047 13 6 0.000039936 -0.000034983 0.000035189 14 6 -0.000015647 -0.000000611 -0.000000311 15 6 0.000017670 0.000009970 -0.000017657 16 6 -0.000005141 -0.000009804 0.000008215 17 6 0.000000148 -0.000001152 -0.000001877 18 6 -0.000012811 0.000012431 -0.000005645 19 1 -0.000002265 -0.000000439 0.000000664 20 1 -0.000002477 0.000002184 0.000000404 21 1 -0.000003207 0.000003323 0.000003063 22 1 -0.000001121 -0.000003224 0.000003546 23 7 -0.000012028 0.000002519 -0.000004768 24 8 0.000014543 0.000000568 -0.000001657 25 8 -0.000000262 -0.000002543 0.000004711 26 1 0.000005981 0.000000763 -0.000001100 27 1 -0.000005749 0.000000868 -0.000007741 28 1 -0.000006238 -0.000005033 0.000000223 29 1 -0.000003213 -0.000001541 -0.000000071 30 1 -0.000001413 -0.000001093 -0.000001099 31 1 0.000000614 0.000001728 0.000001351 32 1 -0.000002258 -0.000000696 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049047 RMS 0.000012345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036174 RMS 0.000007472 Search for a local minimum. Step number 19 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 18 19 DE= -2.16D-07 DEPred=-1.40D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.04D-02 DXMaxT set to 9.11D-01 ITU= 0 0 1 1 1 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00280 0.00371 0.00607 0.01293 Eigenvalues --- 0.01298 0.01331 0.01351 0.01455 0.01653 Eigenvalues --- 0.01687 0.01745 0.01755 0.01764 0.01764 Eigenvalues --- 0.01765 0.01766 0.01768 0.01775 0.01776 Eigenvalues --- 0.01823 0.01865 0.02007 0.02045 0.02384 Eigenvalues --- 0.02542 0.09825 0.10388 0.11119 0.15064 Eigenvalues --- 0.15705 0.15896 0.15970 0.15993 0.15998 Eigenvalues --- 0.16000 0.16021 0.16050 0.16148 0.16199 Eigenvalues --- 0.16324 0.16812 0.20651 0.21042 0.22001 Eigenvalues --- 0.22078 0.22408 0.22471 0.22964 0.24015 Eigenvalues --- 0.24508 0.24886 0.25224 0.25569 0.26532 Eigenvalues --- 0.27214 0.30636 0.31364 0.32216 0.33496 Eigenvalues --- 0.34691 0.34764 0.34799 0.34808 0.34811 Eigenvalues --- 0.34812 0.34814 0.34819 0.34823 0.34872 Eigenvalues --- 0.35042 0.35053 0.36157 0.37404 0.37980 Eigenvalues --- 0.38375 0.38545 0.38879 0.40792 0.41181 Eigenvalues --- 0.41713 0.41776 0.41986 0.43111 0.43524 Eigenvalues --- 0.49215 0.59463 0.66520 0.69926 0.85731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.21545177D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.52172 -0.37486 -0.26907 0.10000 0.01628 RFO-DIIS coefs: 0.00593 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128789 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71154 -0.00001 0.00007 -0.00007 -0.00000 2.71154 R2 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R3 2.06320 0.00000 -0.00001 0.00001 -0.00000 2.06320 R4 2.06311 0.00000 -0.00001 0.00001 -0.00000 2.06311 R5 2.52384 -0.00001 0.00001 -0.00004 -0.00003 2.52381 R6 2.66304 0.00001 0.00002 -0.00001 0.00001 2.66305 R7 2.64786 0.00000 -0.00001 -0.00000 -0.00001 2.64785 R8 2.59646 -0.00001 0.00007 -0.00008 -0.00001 2.59645 R9 2.04460 0.00000 -0.00001 0.00001 0.00000 2.04460 R10 2.64786 -0.00000 -0.00001 -0.00001 -0.00001 2.64785 R11 2.04482 -0.00000 -0.00001 -0.00000 -0.00001 2.04481 R12 2.63423 -0.00000 0.00002 -0.00002 -0.00000 2.63423 R13 2.67518 0.00000 -0.00001 0.00002 0.00000 2.67519 R14 2.61559 -0.00001 0.00005 -0.00006 -0.00001 2.61558 R15 2.05055 -0.00000 -0.00000 0.00000 -0.00000 2.05055 R16 2.04063 0.00000 -0.00000 0.00001 0.00001 2.04064 R17 2.45462 -0.00002 -0.00003 -0.00002 -0.00005 2.45457 R18 1.92324 -0.00000 0.00005 -0.00005 0.00000 1.92324 R19 2.75229 0.00003 0.00001 0.00010 0.00011 2.75241 R20 2.03855 -0.00000 0.00001 -0.00001 -0.00000 2.03855 R21 2.65859 -0.00001 -0.00005 -0.00001 -0.00007 2.65852 R22 2.64686 -0.00001 0.00002 -0.00004 -0.00002 2.64685 R23 2.61184 0.00000 -0.00000 0.00003 0.00003 2.61187 R24 2.78826 -0.00000 -0.00011 0.00008 -0.00003 2.78823 R25 2.63009 -0.00001 0.00000 -0.00004 -0.00004 2.63005 R26 2.04310 0.00000 0.00003 -0.00002 0.00001 2.04311 R27 2.62593 0.00000 0.00005 -0.00004 0.00001 2.62594 R28 2.04517 -0.00000 0.00001 -0.00001 -0.00000 2.04516 R29 2.62674 -0.00000 0.00004 -0.00004 -0.00000 2.62674 R30 2.04559 -0.00000 0.00000 -0.00001 -0.00000 2.04559 R31 2.04765 -0.00000 0.00003 -0.00002 0.00000 2.04765 R32 2.29367 -0.00000 -0.00005 0.00003 -0.00002 2.29365 R33 2.33227 -0.00000 -0.00008 0.00009 0.00001 2.33228 A1 1.83924 0.00000 0.00004 -0.00004 -0.00000 1.83924 A2 1.93197 -0.00000 -0.00002 0.00000 -0.00002 1.93196 A3 1.93174 -0.00000 -0.00001 -0.00001 -0.00002 1.93172 A4 1.91510 0.00000 -0.00002 0.00003 0.00001 1.91511 A5 1.91518 -0.00000 -0.00002 0.00002 0.00000 1.91518 A6 1.92864 0.00000 0.00003 0.00000 0.00003 1.92867 A7 2.08956 -0.00001 0.00004 -0.00009 -0.00005 2.08951 A8 2.01628 0.00002 -0.00004 0.00008 0.00003 2.01631 A9 2.18064 -0.00001 0.00004 -0.00007 -0.00003 2.18061 A10 2.08626 -0.00001 0.00001 -0.00001 -0.00001 2.08625 A11 2.10765 0.00000 0.00003 -0.00001 0.00002 2.10767 A12 2.06621 -0.00000 0.00001 -0.00001 -0.00000 2.06620 A13 2.10932 -0.00000 -0.00004 0.00002 -0.00002 2.10930 A14 2.08453 -0.00000 -0.00004 0.00001 -0.00003 2.08450 A15 2.07595 -0.00000 -0.00004 -0.00001 -0.00005 2.07590 A16 2.12268 0.00001 0.00008 -0.00000 0.00008 2.12276 A17 2.09773 0.00000 0.00001 0.00001 0.00002 2.09775 A18 2.13880 0.00000 0.00008 -0.00002 0.00006 2.13886 A19 2.04664 -0.00001 -0.00009 0.00001 -0.00008 2.04656 A20 2.10455 -0.00000 0.00003 -0.00002 0.00001 2.10456 A21 2.09816 0.00000 -0.00003 0.00003 -0.00001 2.09815 A22 2.08045 0.00000 0.00001 -0.00001 0.00000 2.08045 A23 2.08562 0.00000 -0.00003 0.00002 -0.00001 2.08561 A24 2.11441 -0.00000 0.00004 -0.00002 0.00001 2.11443 A25 2.08315 -0.00000 -0.00001 0.00001 -0.00000 2.08315 A26 2.26015 0.00001 0.00022 -0.00006 0.00016 2.26031 A27 1.99000 -0.00001 -0.00010 -0.00002 -0.00012 1.98988 A28 2.03210 0.00000 -0.00012 0.00009 -0.00004 2.03207 A29 2.12628 -0.00002 -0.00009 -0.00003 -0.00012 2.12616 A30 2.05013 0.00001 -0.00000 0.00009 0.00009 2.05022 A31 2.10538 0.00001 0.00009 -0.00006 0.00003 2.10542 A32 2.13516 0.00003 0.00001 0.00004 0.00005 2.13521 A33 2.09501 -0.00004 -0.00002 -0.00008 -0.00011 2.09490 A34 2.05146 0.00001 0.00002 0.00003 0.00005 2.05151 A35 2.12849 -0.00001 0.00001 -0.00005 -0.00004 2.12845 A36 2.09324 0.00003 -0.00007 0.00005 -0.00002 2.09322 A37 2.05984 -0.00001 0.00006 0.00001 0.00006 2.05990 A38 2.08270 0.00001 0.00000 0.00002 0.00002 2.08273 A39 2.07817 -0.00001 -0.00001 -0.00001 -0.00002 2.07815 A40 2.12208 -0.00000 0.00001 -0.00001 -0.00000 2.12207 A41 2.09548 -0.00000 -0.00001 -0.00000 -0.00001 2.09547 A42 2.08790 -0.00000 0.00003 -0.00002 0.00000 2.08790 A43 2.09980 0.00000 -0.00002 0.00003 0.00000 2.09980 A44 2.09857 -0.00000 -0.00001 0.00001 -0.00001 2.09857 A45 2.09772 0.00000 -0.00002 0.00001 -0.00000 2.09772 A46 2.08674 -0.00000 0.00003 -0.00002 0.00001 2.08674 A47 2.10959 -0.00000 -0.00001 -0.00001 -0.00002 2.10957 A48 2.08902 -0.00000 -0.00004 0.00001 -0.00003 2.08899 A49 2.08276 0.00000 0.00005 0.00000 0.00005 2.08281 A50 2.06244 -0.00002 0.00005 -0.00003 0.00002 2.06246 A51 2.03894 0.00002 -0.00007 0.00008 0.00001 2.03895 A52 2.18176 0.00001 0.00002 -0.00005 -0.00002 2.18173 D1 3.13832 0.00000 -0.00000 0.00010 0.00009 3.13841 D2 -1.07554 0.00000 -0.00002 0.00011 0.00009 -1.07545 D3 1.06902 0.00000 -0.00000 0.00010 0.00010 1.06912 D4 -3.14032 0.00000 0.00002 0.00016 0.00018 -3.14014 D5 0.00609 0.00000 -0.00019 0.00032 0.00013 0.00622 D6 3.14158 -0.00000 0.00003 0.00000 0.00003 -3.14157 D7 -0.00480 0.00000 0.00020 0.00006 0.00026 -0.00454 D8 -0.00454 -0.00000 0.00023 -0.00015 0.00008 -0.00446 D9 3.13225 0.00000 0.00040 -0.00009 0.00031 3.13256 D10 -3.14138 0.00000 0.00003 -0.00010 -0.00007 -3.14146 D11 -0.00174 0.00000 -0.00008 0.00005 -0.00003 -0.00177 D12 0.00520 -0.00000 -0.00018 0.00006 -0.00013 0.00507 D13 -3.13834 0.00000 -0.00030 0.00021 -0.00008 -3.13842 D14 -0.00186 0.00000 -0.00000 0.00009 0.00009 -0.00177 D15 3.13162 0.00000 0.00032 0.00011 0.00043 3.13205 D16 -3.13854 -0.00000 -0.00018 0.00003 -0.00015 -3.13869 D17 -0.00506 0.00000 0.00014 0.00005 0.00019 -0.00486 D18 0.00761 -0.00000 -0.00026 0.00005 -0.00021 0.00740 D19 -3.12796 -0.00000 -0.00013 -0.00009 -0.00022 -3.12818 D20 -3.12565 -0.00000 -0.00059 0.00003 -0.00056 -3.12620 D21 0.02197 -0.00000 -0.00046 -0.00011 -0.00058 0.02140 D22 -0.00697 0.00000 0.00030 -0.00014 0.00016 -0.00682 D23 -3.14073 -0.00000 0.00017 -0.00011 0.00006 -3.14067 D24 3.12890 0.00000 0.00018 -0.00001 0.00018 3.12908 D25 -0.00485 0.00000 0.00005 0.00003 0.00007 -0.00478 D26 0.14404 -0.00000 -0.00221 0.00002 -0.00218 0.14186 D27 -3.04627 -0.00000 -0.00230 0.00009 -0.00221 -3.04848 D28 -2.99169 -0.00000 -0.00209 -0.00012 -0.00220 -2.99389 D29 0.10119 -0.00000 -0.00218 -0.00005 -0.00223 0.09896 D30 0.00051 0.00000 -0.00008 0.00009 0.00001 0.00052 D31 -3.13918 -0.00000 0.00004 -0.00007 -0.00003 -3.13921 D32 3.13434 0.00000 0.00006 0.00005 0.00011 3.13445 D33 -0.00535 -0.00000 0.00017 -0.00010 0.00007 -0.00528 D34 -3.05330 -0.00001 -0.00057 0.00001 -0.00056 -3.05387 D35 0.03178 -0.00000 -0.00051 0.00007 -0.00044 0.03133 D36 0.13798 -0.00001 -0.00048 -0.00005 -0.00053 0.13745 D37 -3.06012 -0.00000 -0.00042 0.00001 -0.00041 -3.06054 D38 -2.47597 0.00001 0.00103 0.00002 0.00105 -2.47491 D39 0.72715 0.00001 0.00092 0.00028 0.00121 0.72835 D40 0.72390 0.00000 0.00097 -0.00004 0.00093 0.72483 D41 -2.35617 0.00000 0.00086 0.00022 0.00108 -2.35509 D42 -3.07123 0.00000 -0.00019 0.00018 -0.00001 -3.07124 D43 0.13262 0.00000 -0.00010 0.00006 -0.00004 0.13258 D44 0.01030 -0.00000 -0.00008 -0.00008 -0.00016 0.01014 D45 -3.06904 -0.00000 0.00000 -0.00019 -0.00019 -3.06923 D46 3.08267 -0.00000 0.00012 -0.00016 -0.00004 3.08263 D47 0.00625 -0.00000 0.00024 -0.00029 -0.00005 0.00620 D48 -0.00030 0.00000 0.00001 0.00009 0.00010 -0.00020 D49 -3.07672 0.00000 0.00014 -0.00005 0.00009 -3.07663 D50 -0.01049 0.00000 0.00007 0.00004 0.00011 -0.01037 D51 -3.12907 0.00000 0.00012 -0.00007 0.00005 -3.12902 D52 3.06999 0.00000 -0.00001 0.00015 0.00014 3.07014 D53 -0.04859 0.00000 0.00004 0.00004 0.00008 -0.04851 D54 -2.96825 -0.00000 -0.00087 0.00006 -0.00080 -2.96905 D55 0.18308 0.00000 -0.00075 0.00000 -0.00075 0.18234 D56 0.23318 -0.00000 -0.00079 -0.00004 -0.00083 0.23235 D57 -2.89868 0.00000 -0.00067 -0.00010 -0.00077 -2.89945 D58 0.00053 0.00000 0.00001 -0.00001 -0.00000 0.00053 D59 -3.13609 -0.00000 0.00004 -0.00017 -0.00013 -3.13621 D60 3.11852 0.00000 -0.00005 0.00011 0.00006 3.11858 D61 -0.01810 -0.00000 -0.00001 -0.00005 -0.00006 -0.01816 D62 0.00925 -0.00000 -0.00007 0.00002 -0.00005 0.00919 D63 3.13188 -0.00000 -0.00006 -0.00004 -0.00010 3.13178 D64 -3.13736 0.00000 -0.00011 0.00018 0.00007 -3.13729 D65 -0.01472 0.00000 -0.00010 0.00012 0.00002 -0.01470 D66 -0.00933 -0.00000 0.00006 -0.00006 0.00000 -0.00933 D67 3.06732 0.00000 -0.00006 0.00008 0.00001 3.06733 D68 -3.13208 0.00000 0.00005 -0.00000 0.00005 -3.13203 D69 -0.05543 0.00000 -0.00007 0.00013 0.00006 -0.05537 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005411 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-3.581651D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228503 -0.211406 0.100989 2 8 0 0.305020 0.353078 1.417954 3 6 0 1.423142 0.212420 2.134683 4 6 0 1.401214 0.799394 3.415659 5 6 0 2.494452 0.719479 4.244077 6 6 0 3.641558 0.043829 3.807096 7 6 0 3.674447 -0.533952 2.538929 8 6 0 2.575927 -0.455372 1.700577 9 1 0 2.622246 -0.911958 0.723091 10 1 0 4.562283 -1.058014 2.200471 11 7 0 4.798330 -0.092105 4.611745 12 6 0 4.976302 0.214230 5.861400 13 6 0 6.279743 0.101717 6.501561 14 6 0 6.431157 -0.345047 7.826944 15 6 0 7.662726 -0.371426 8.453725 16 6 0 8.792459 0.043485 7.754759 17 6 0 8.676708 0.479387 6.440397 18 6 0 7.432682 0.513697 5.821245 19 1 0 7.348741 0.920950 4.820635 20 1 0 9.552642 0.811142 5.897773 21 1 0 9.759932 0.020073 8.239240 22 1 0 7.727303 -0.734923 9.469906 23 7 0 5.267675 -0.877000 8.562022 24 8 0 5.386875 -1.082197 9.752343 25 8 0 4.244037 -1.089279 7.906033 26 1 0 4.130582 0.609142 6.402240 27 1 0 5.584149 -0.530798 4.136538 28 1 0 2.448694 1.188485 5.218144 29 1 0 0.504561 1.317742 3.728640 30 1 0 -0.765463 0.034554 -0.260475 31 1 0 0.979639 0.234373 -0.554067 32 1 0 0.349118 -1.295816 0.138726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434885 0.000000 3 C 2.396394 1.335545 0.000000 4 C 3.658416 2.321996 1.409227 0.000000 5 C 4.813133 3.593721 2.419577 1.373983 0.000000 6 C 5.044732 4.115351 2.783300 2.396506 1.401181 7 C 4.233452 3.660115 2.406005 2.777419 2.423017 8 C 2.851070 2.427032 1.401181 2.428147 2.802910 9 H 2.570563 2.729961 2.166718 3.416075 3.882687 10 H 4.889399 4.552779 3.387113 3.862512 3.407599 11 N 6.422186 5.530671 4.197674 3.710227 2.470163 12 C 7.476971 6.448594 5.149113 4.370962 3.005094 13 C 8.813788 7.848793 6.532109 5.814600 4.450426 14 C 9.908641 8.893373 7.602159 6.787452 5.428425 15 C 11.183089 10.206019 8.899639 8.121543 6.754426 16 C 11.488539 10.596583 9.269338 8.604051 7.242014 17 C 10.584775 9.763506 8.439471 7.885700 6.565194 18 C 9.227529 8.379637 7.056633 6.499774 5.188055 19 H 8.617139 7.843132 6.544393 6.112431 4.892559 20 H 11.026690 10.285772 8.978201 8.520963 7.249908 21 H 12.535265 11.663456 10.334636 9.682068 8.320920 22 H 12.011772 11.004906 9.718302 8.889737 7.537062 23 N 9.870428 8.785143 7.568220 6.651681 5.374399 24 O 10.977965 9.866473 8.684236 7.718771 6.477125 25 O 8.821218 7.726022 6.554414 5.640229 4.443262 26 H 7.456895 6.288370 5.069483 4.050346 2.710492 27 H 6.713465 6.003427 4.676941 4.448148 3.334815 28 H 5.751019 4.442374 3.392962 2.120744 1.082066 29 H 3.946435 2.511904 2.146212 1.081956 2.140855 30 H 1.085874 2.016065 3.249371 4.335140 5.602424 31 H 1.091798 2.087598 2.725170 4.031836 5.054915 32 H 1.091749 2.087395 2.722526 4.029281 5.051513 6 7 8 9 10 6 C 0.000000 7 C 1.393973 0.000000 8 C 2.412922 1.384108 0.000000 9 H 3.385795 2.132435 1.079858 0.000000 10 H 2.154771 1.085102 2.135107 2.442893 0.000000 11 N 1.415648 2.398939 3.680480 4.530908 2.608244 12 C 2.455757 3.646014 4.850012 5.762993 3.897745 13 C 3.771407 4.784777 6.089174 6.913431 4.774308 14 C 4.908387 5.966426 7.239292 8.080465 5.971450 15 C 6.159009 7.135657 8.455033 9.244528 7.013368 16 C 6.489671 7.330237 8.691792 9.403656 7.068084 17 C 5.698836 6.424245 7.781979 8.442745 6.104840 18 C 4.318587 5.098577 6.442597 7.152898 4.880519 19 H 3.942057 4.563262 5.865899 6.518371 4.306496 20 H 6.316694 6.902484 8.239846 8.819115 6.485944 21 H 7.555063 8.356652 9.725744 10.407100 8.040185 22 H 7.026178 8.031468 9.326162 10.129151 7.935139 23 N 5.108963 6.239689 7.382595 8.273352 6.403099 24 O 6.297620 7.434132 8.551331 9.444550 7.596796 25 O 4.295136 5.425738 6.456943 7.365887 5.714516 26 H 2.700647 4.054614 5.065153 6.069724 4.540995 27 H 2.052411 2.489845 3.871562 4.535391 2.251782 28 H 2.173526 3.412837 3.884808 4.964623 4.315132 29 H 3.386703 3.859062 3.398166 4.299939 4.944150 30 H 5.997254 5.279457 3.905207 3.652378 5.969493 31 H 5.112911 4.173599 2.847332 2.375577 4.700327 32 H 5.108009 4.171238 2.846824 2.378223 4.696606 11 12 13 14 15 11 N 0.000000 12 C 1.298904 0.000000 13 C 2.409057 1.456511 0.000000 14 C 3.614915 2.508537 1.406828 0.000000 15 C 4.800375 3.778891 2.438740 1.382141 0.000000 16 C 5.084289 4.263452 2.808495 2.394143 1.391762 17 C 4.325782 3.754804 2.427307 2.764906 2.409467 18 C 2.961367 2.474893 1.400651 2.400692 2.786810 19 H 2.752183 2.685352 2.153930 3.388600 3.868871 20 H 5.007316 4.615248 3.402898 3.847356 3.391627 21 H 6.147260 5.345554 3.890748 3.374026 2.144189 22 H 5.709101 4.635754 3.406827 2.128690 1.081168 23 N 4.054755 2.927293 2.495530 1.475467 2.450226 24 O 5.268056 4.121739 3.573017 2.311076 2.714978 25 O 3.486249 2.532957 2.745016 2.311629 3.535918 26 H 2.035561 1.078752 2.210483 2.869304 4.200732 27 H 1.017735 1.974764 2.545046 3.790913 4.794162 28 H 2.743797 2.784197 4.183917 5.001757 6.331544 29 H 4.604780 5.075714 6.520777 7.394965 8.741799 30 H 7.396646 8.395088 9.765478 10.832442 12.129983 31 H 6.432308 7.558566 8.825563 10.014795 11.232584 32 H 6.422796 7.512661 8.809715 9.849054 11.112271 16 17 18 19 20 16 C 0.000000 17 C 1.389588 0.000000 18 C 2.410098 1.390011 0.000000 19 H 3.385757 2.140585 1.083569 0.000000 20 H 2.148388 1.082480 2.142093 2.455497 0.000000 21 H 1.082254 2.149460 3.392118 4.279286 2.480167 22 H 2.163841 3.399094 3.867632 4.949843 4.299106 23 N 3.731364 4.238229 3.759408 4.643430 5.320619 24 O 4.105546 4.922452 4.710173 5.673030 5.982980 25 O 4.689796 4.925178 4.133198 4.816627 5.985482 26 H 4.886960 4.548138 3.354180 3.599340 5.449222 27 H 4.869762 3.986498 2.710402 2.385235 4.544413 28 H 6.927395 6.386305 5.065492 4.923419 7.146353 29 H 9.301754 8.651038 7.281781 6.942096 9.318238 30 H 12.473891 11.586811 10.218927 9.614764 12.041197 31 H 11.406716 10.403241 9.075482 8.362073 10.745012 32 H 11.449354 10.592978 9.259710 8.707988 11.059420 21 22 23 24 25 21 H 0.000000 22 H 2.493219 0.000000 23 N 4.592310 2.625682 0.000000 24 O 4.756901 2.382850 1.213745 0.000000 25 O 5.636204 3.834633 1.234188 2.171403 0.000000 26 H 5.950727 4.914620 2.857667 3.957536 2.271322 27 H 5.879863 5.751486 4.450273 5.646258 4.039418 28 H 7.996651 7.045615 4.836776 5.860705 3.954265 29 H 10.377445 9.452173 7.132022 8.116754 6.101479 30 H 13.528833 12.938295 10.726889 11.804868 9.646240 31 H 12.428263 12.122315 10.135358 11.286237 9.164149 32 H 12.486526 11.908952 9.763172 10.855702 8.691611 26 27 28 29 30 26 H 0.000000 27 H 2.923307 0.000000 28 H 2.136930 3.735892 0.000000 29 H 4.560513 5.420858 2.452546 0.000000 30 H 8.288135 7.744090 6.455821 4.378649 0.000000 31 H 7.645854 6.617308 6.032153 4.443080 1.780873 32 H 7.560420 6.631238 6.031622 4.443234 1.780881 31 32 31 H 0.000000 32 H 1.794156 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.552060 -0.193881 0.441412 2 8 0 -5.551105 0.498421 -0.318655 3 6 0 -4.263887 0.176447 -0.166722 4 6 0 -3.356650 0.912804 -0.954514 5 6 0 -2.006175 0.669943 -0.883346 6 6 0 -1.529582 -0.320732 -0.014595 7 6 0 -2.420380 -1.058560 0.763384 8 6 0 -3.781692 -0.818057 0.694532 9 1 0 -4.453736 -1.399877 1.307669 10 1 0 -2.051639 -1.825259 1.436919 11 7 0 -0.151587 -0.614507 0.122833 12 6 0 0.878873 0.010655 -0.361396 13 6 0 2.232753 -0.502387 -0.202596 14 6 0 3.333822 0.340400 0.035153 15 6 0 4.625814 -0.145834 0.103319 16 6 0 4.850011 -1.510265 -0.054996 17 6 0 3.781520 -2.369791 -0.279711 18 6 0 2.486458 -1.871034 -0.358366 19 1 0 1.672585 -2.543335 -0.602794 20 1 0 3.954411 -3.430130 -0.412196 21 1 0 5.859229 -1.896853 0.002482 22 1 0 5.436308 0.542149 0.300053 23 7 0 3.118700 1.776207 0.298182 24 8 0 4.087841 2.506658 0.317733 25 8 0 1.955079 2.138457 0.493067 26 1 0 0.693648 0.904190 -0.936716 27 1 0 0.043817 -1.412742 0.723185 28 1 0 -1.336817 1.246668 -1.508019 29 1 0 -3.749908 1.670448 -1.619310 30 1 0 -7.497696 0.248430 0.142655 31 1 0 -6.551061 -1.258881 0.201002 32 1 0 -6.396400 -0.043238 1.511455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9993921 0.1461454 0.1316158 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0983646381 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000181 -0.000001 -0.000001 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.405131475 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002759 0.000005880 0.000011407 2 8 0.000002987 -0.000009806 -0.000008827 3 6 -0.000013393 0.000013144 -0.000007572 4 6 0.000011761 -0.000002945 0.000011199 5 6 -0.000005455 0.000000715 -0.000004393 6 6 -0.000001089 -0.000000413 -0.000006382 7 6 -0.000001791 -0.000002707 0.000002171 8 6 0.000007469 -0.000002798 0.000006698 9 1 0.000000151 0.000000838 -0.000000928 10 1 0.000000378 0.000000528 -0.000001153 11 7 0.000017609 0.000002279 0.000023827 12 6 -0.000029416 0.000000517 -0.000030405 13 6 0.000025665 -0.000000893 0.000021428 14 6 -0.000004863 -0.000000304 -0.000000067 15 6 0.000005369 0.000003119 -0.000002892 16 6 -0.000001926 0.000000836 -0.000000692 17 6 0.000002283 0.000000060 0.000005817 18 6 -0.000013370 0.000004003 -0.000007564 19 1 0.000000498 -0.000003798 0.000000084 20 1 -0.000001112 0.000000803 -0.000001349 21 1 -0.000001921 -0.000000255 0.000001955 22 1 -0.000000866 -0.000002833 0.000001143 23 7 -0.000005799 -0.000010064 -0.000008426 24 8 0.000013274 0.000004325 0.000008382 25 8 -0.000002859 0.000001741 -0.000002610 26 1 0.000007483 0.000001917 -0.000000608 27 1 -0.000003151 0.000000765 -0.000003725 28 1 -0.000000776 -0.000001508 0.000000349 29 1 -0.000003086 0.000000044 -0.000001717 30 1 -0.000000586 -0.000001363 -0.000001921 31 1 -0.000000312 -0.000000078 -0.000001688 32 1 -0.000000396 -0.000001747 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030405 RMS 0.000007941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019510 RMS 0.000004585 Search for a local minimum. Step number 20 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 18 19 20 DE= -5.52D-08 DEPred=-3.58D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.41D-03 DXMaxT set to 9.11D-01 ITU= 0 0 0 1 1 1 0 0 1 -1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00258 0.00371 0.00595 0.01291 Eigenvalues --- 0.01313 0.01348 0.01369 0.01430 0.01640 Eigenvalues --- 0.01694 0.01746 0.01751 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01768 0.01775 0.01782 Eigenvalues --- 0.01822 0.01877 0.02017 0.02060 0.02519 Eigenvalues --- 0.02564 0.09824 0.10389 0.11313 0.15132 Eigenvalues --- 0.15808 0.15915 0.15973 0.15991 0.15999 Eigenvalues --- 0.16000 0.16033 0.16068 0.16136 0.16202 Eigenvalues --- 0.16380 0.16814 0.20619 0.20843 0.22010 Eigenvalues --- 0.22055 0.22397 0.22503 0.22944 0.24196 Eigenvalues --- 0.24383 0.24881 0.25348 0.25448 0.26439 Eigenvalues --- 0.27477 0.30319 0.31358 0.32349 0.33670 Eigenvalues --- 0.34704 0.34781 0.34799 0.34809 0.34811 Eigenvalues --- 0.34812 0.34816 0.34823 0.34832 0.34886 Eigenvalues --- 0.35057 0.35119 0.36225 0.36624 0.37972 Eigenvalues --- 0.38369 0.38518 0.38961 0.40823 0.41269 Eigenvalues --- 0.41744 0.41783 0.42080 0.42675 0.44270 Eigenvalues --- 0.49282 0.58880 0.66680 0.68350 0.87259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.23624446D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.34626 -0.30770 -0.12507 0.08651 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031893 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71154 -0.00001 -0.00001 -0.00000 -0.00001 2.71153 R2 2.05200 0.00000 0.00000 0.00000 0.00000 2.05201 R3 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R4 2.06311 0.00000 -0.00000 0.00000 0.00000 2.06311 R5 2.52381 0.00000 -0.00002 0.00002 0.00000 2.52382 R6 2.66305 0.00000 0.00001 0.00000 0.00001 2.66306 R7 2.64785 0.00001 -0.00000 0.00002 0.00002 2.64786 R8 2.59645 -0.00000 -0.00001 0.00000 -0.00000 2.59645 R9 2.04460 0.00000 0.00000 0.00000 0.00001 2.04461 R10 2.64785 0.00000 -0.00000 0.00000 -0.00000 2.64785 R11 2.04481 -0.00000 -0.00000 0.00000 -0.00000 2.04481 R12 2.63423 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R13 2.67519 0.00001 0.00000 0.00002 0.00002 2.67521 R14 2.61558 -0.00000 -0.00000 0.00001 0.00000 2.61559 R15 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R16 2.04064 0.00000 0.00001 -0.00000 0.00000 2.04064 R17 2.45457 -0.00002 -0.00002 -0.00002 -0.00004 2.45454 R18 1.92324 -0.00000 0.00000 0.00000 0.00000 1.92324 R19 2.75241 0.00002 0.00005 0.00004 0.00008 2.75249 R20 2.03855 -0.00001 -0.00000 -0.00001 -0.00001 2.03854 R21 2.65852 0.00000 -0.00002 -0.00001 -0.00003 2.65849 R22 2.64685 -0.00001 -0.00001 -0.00001 -0.00002 2.64683 R23 2.61187 0.00000 0.00001 -0.00000 0.00001 2.61187 R24 2.78823 -0.00000 -0.00001 -0.00001 -0.00003 2.78820 R25 2.63005 -0.00001 -0.00002 -0.00000 -0.00002 2.63003 R26 2.04311 0.00000 0.00000 0.00000 0.00001 2.04312 R27 2.62594 -0.00000 0.00001 -0.00000 0.00000 2.62595 R28 2.04516 -0.00000 -0.00000 -0.00000 -0.00000 2.04516 R29 2.62674 0.00000 0.00000 0.00001 0.00001 2.62675 R30 2.04559 -0.00000 -0.00000 0.00000 0.00000 2.04559 R31 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R32 2.29365 0.00001 -0.00000 0.00001 0.00000 2.29365 R33 2.33228 0.00000 -0.00000 -0.00000 -0.00001 2.33227 A1 1.83924 0.00000 0.00000 0.00001 0.00002 1.83925 A2 1.93196 0.00000 -0.00001 0.00002 0.00001 1.93197 A3 1.93172 0.00000 -0.00001 0.00002 0.00001 1.93173 A4 1.91511 -0.00000 0.00000 -0.00002 -0.00002 1.91509 A5 1.91518 -0.00000 -0.00000 -0.00002 -0.00002 1.91517 A6 1.92867 -0.00000 0.00001 -0.00001 -0.00000 1.92867 A7 2.08951 0.00001 -0.00002 0.00006 0.00004 2.08956 A8 2.01631 0.00001 0.00002 -0.00000 0.00002 2.01633 A9 2.18061 0.00000 -0.00002 0.00003 0.00001 2.18063 A10 2.08625 -0.00001 -0.00001 -0.00003 -0.00003 2.08622 A11 2.10767 0.00000 0.00001 0.00001 0.00002 2.10769 A12 2.06620 -0.00000 -0.00000 -0.00002 -0.00002 2.06618 A13 2.10930 0.00000 -0.00000 0.00001 0.00001 2.10931 A14 2.08450 0.00000 -0.00001 0.00001 0.00000 2.08450 A15 2.07590 -0.00000 -0.00001 0.00000 -0.00001 2.07589 A16 2.12276 -0.00000 0.00002 -0.00001 0.00001 2.12277 A17 2.09775 -0.00000 0.00001 -0.00001 -0.00000 2.09774 A18 2.13886 0.00000 0.00001 0.00000 0.00001 2.13888 A19 2.04656 0.00000 -0.00002 0.00001 -0.00001 2.04655 A20 2.10456 0.00000 -0.00000 0.00000 0.00000 2.10456 A21 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A22 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A23 2.08561 0.00000 -0.00000 0.00002 0.00002 2.08562 A24 2.11443 -0.00000 0.00000 -0.00001 -0.00001 2.11442 A25 2.08315 -0.00000 -0.00000 -0.00001 -0.00001 2.08314 A26 2.26031 0.00000 0.00005 -0.00001 0.00003 2.26034 A27 1.98988 -0.00000 -0.00004 -0.00001 -0.00005 1.98983 A28 2.03207 0.00000 -0.00000 0.00002 0.00002 2.03208 A29 2.12616 -0.00001 -0.00005 0.00000 -0.00005 2.12611 A30 2.05022 0.00001 0.00003 0.00002 0.00005 2.05027 A31 2.10542 -0.00000 0.00002 -0.00003 -0.00001 2.10540 A32 2.13521 0.00002 0.00003 0.00001 0.00004 2.13525 A33 2.09490 -0.00002 -0.00005 -0.00002 -0.00007 2.09483 A34 2.05151 0.00000 0.00002 0.00001 0.00003 2.05154 A35 2.12845 -0.00000 -0.00002 0.00000 -0.00002 2.12843 A36 2.09322 0.00002 -0.00000 0.00001 0.00001 2.09323 A37 2.05990 -0.00001 0.00002 -0.00001 0.00001 2.05991 A38 2.08273 0.00000 0.00001 -0.00001 0.00001 2.08273 A39 2.07815 -0.00000 -0.00001 -0.00001 -0.00002 2.07813 A40 2.12207 0.00000 -0.00000 0.00001 0.00001 2.12208 A41 2.09547 -0.00000 -0.00000 0.00000 -0.00000 2.09547 A42 2.08790 -0.00000 -0.00000 -0.00001 -0.00002 2.08789 A43 2.09980 0.00000 0.00001 0.00001 0.00002 2.09982 A44 2.09857 0.00000 -0.00000 0.00000 -0.00000 2.09857 A45 2.09772 0.00000 0.00000 0.00001 0.00001 2.09773 A46 2.08674 -0.00000 0.00000 -0.00001 -0.00001 2.08673 A47 2.10957 -0.00000 -0.00001 -0.00001 -0.00002 2.10955 A48 2.08899 0.00000 -0.00001 0.00002 0.00000 2.08899 A49 2.08281 0.00000 0.00002 -0.00000 0.00002 2.08283 A50 2.06246 -0.00002 -0.00001 -0.00003 -0.00004 2.06243 A51 2.03895 0.00001 -0.00000 0.00001 0.00001 2.03895 A52 2.18173 0.00001 0.00001 0.00002 0.00003 2.18176 D1 3.13841 -0.00000 0.00002 -0.00010 -0.00008 3.13833 D2 -1.07545 -0.00000 0.00002 -0.00011 -0.00009 -1.07554 D3 1.06912 0.00000 0.00002 -0.00010 -0.00008 1.06904 D4 -3.14014 0.00000 0.00008 0.00009 0.00017 -3.13997 D5 0.00622 -0.00000 0.00005 -0.00008 -0.00003 0.00618 D6 -3.14157 -0.00000 -0.00002 -0.00007 -0.00009 3.14153 D7 -0.00454 -0.00000 0.00007 -0.00014 -0.00007 -0.00461 D8 -0.00446 0.00000 0.00001 0.00009 0.00010 -0.00436 D9 3.13256 0.00000 0.00010 0.00002 0.00012 3.13268 D10 -3.14146 0.00000 -0.00001 0.00014 0.00013 -3.14133 D11 -0.00177 0.00000 0.00001 0.00012 0.00013 -0.00164 D12 0.00507 -0.00000 -0.00005 -0.00003 -0.00008 0.00499 D13 -3.13842 -0.00000 -0.00002 -0.00006 -0.00008 -3.13850 D14 -0.00177 -0.00000 0.00003 -0.00005 -0.00002 -0.00179 D15 3.13205 0.00000 0.00013 -0.00005 0.00008 3.13213 D16 -3.13869 -0.00000 -0.00005 0.00001 -0.00004 -3.13873 D17 -0.00486 0.00000 0.00004 0.00002 0.00006 -0.00480 D18 0.00740 -0.00000 -0.00004 -0.00004 -0.00008 0.00732 D19 -3.12818 -0.00000 -0.00006 0.00003 -0.00003 -3.12821 D20 -3.12620 -0.00000 -0.00014 -0.00004 -0.00019 -3.12639 D21 0.02140 -0.00000 -0.00016 0.00003 -0.00014 0.02126 D22 -0.00682 0.00000 0.00001 0.00010 0.00010 -0.00671 D23 -3.14067 0.00000 0.00001 0.00003 0.00003 -3.14063 D24 3.12908 0.00000 0.00003 0.00003 0.00006 3.12914 D25 -0.00478 -0.00000 0.00003 -0.00004 -0.00001 -0.00479 D26 0.14186 -0.00000 -0.00060 -0.00001 -0.00061 0.14125 D27 -3.04848 -0.00000 -0.00060 0.00001 -0.00059 -3.04907 D28 -2.99389 0.00000 -0.00062 0.00006 -0.00056 -2.99446 D29 0.09896 0.00000 -0.00062 0.00008 -0.00055 0.09841 D30 0.00052 -0.00000 0.00004 -0.00006 -0.00002 0.00049 D31 -3.13921 -0.00000 0.00001 -0.00003 -0.00002 -3.13923 D32 3.13445 0.00000 0.00004 0.00001 0.00005 3.13449 D33 -0.00528 0.00000 0.00001 0.00004 0.00005 -0.00523 D34 -3.05387 0.00000 -0.00013 0.00008 -0.00006 -3.05392 D35 0.03133 -0.00000 -0.00013 -0.00004 -0.00017 0.03116 D36 0.13745 0.00000 -0.00013 0.00006 -0.00007 0.13738 D37 -3.06054 -0.00000 -0.00013 -0.00005 -0.00019 -3.06072 D38 -2.47491 0.00000 0.00038 0.00004 0.00042 -2.47449 D39 0.72835 -0.00000 0.00045 -0.00013 0.00033 0.72868 D40 0.72483 0.00000 0.00038 0.00016 0.00054 0.72536 D41 -2.35509 0.00000 0.00045 -0.00001 0.00044 -2.35465 D42 -3.07124 0.00000 0.00001 -0.00005 -0.00005 -3.07129 D43 0.13258 0.00000 0.00000 -0.00005 -0.00005 0.13253 D44 0.01014 0.00000 -0.00007 0.00011 0.00004 0.01018 D45 -3.06923 0.00000 -0.00007 0.00011 0.00004 -3.06919 D46 3.08263 0.00000 -0.00002 0.00002 -0.00001 3.08262 D47 0.00620 -0.00000 -0.00005 0.00000 -0.00004 0.00615 D48 -0.00020 -0.00000 0.00004 -0.00014 -0.00010 -0.00029 D49 -3.07663 -0.00000 0.00002 -0.00015 -0.00013 -3.07676 D50 -0.01037 0.00000 0.00005 0.00000 0.00005 -0.01033 D51 -3.12902 0.00000 0.00002 0.00004 0.00006 -3.12896 D52 3.07014 0.00000 0.00005 -0.00000 0.00004 3.07018 D53 -0.04851 0.00000 0.00002 0.00004 0.00006 -0.04845 D54 -2.96905 0.00000 -0.00026 -0.00012 -0.00038 -2.96944 D55 0.18234 -0.00000 -0.00025 -0.00017 -0.00042 0.18191 D56 0.23235 0.00000 -0.00026 -0.00012 -0.00038 0.23197 D57 -2.89945 -0.00000 -0.00025 -0.00017 -0.00042 -2.89987 D58 0.00053 -0.00000 -0.00000 -0.00007 -0.00007 0.00045 D59 -3.13621 -0.00000 -0.00006 0.00004 -0.00002 -3.13623 D60 3.11858 -0.00000 0.00002 -0.00012 -0.00009 3.11849 D61 -0.01816 -0.00000 -0.00003 0.00000 -0.00003 -0.01819 D62 0.00919 0.00000 -0.00002 0.00004 0.00002 0.00921 D63 3.13178 0.00000 -0.00004 0.00009 0.00006 3.13183 D64 -3.13729 -0.00000 0.00004 -0.00008 -0.00004 -3.13733 D65 -0.01470 0.00000 0.00002 -0.00002 -0.00000 -0.01470 D66 -0.00933 0.00000 -0.00000 0.00007 0.00007 -0.00926 D67 3.06733 0.00000 0.00002 0.00008 0.00011 3.06744 D68 -3.13203 0.00000 0.00001 0.00002 0.00003 -3.13200 D69 -0.05537 0.00000 0.00004 0.00003 0.00007 -0.05531 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-7.618032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3355 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R8 R(4,5) 1.374 -DE/DX = 0.0 ! ! R9 R(4,29) 1.082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4156 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3841 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2989 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0177 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4565 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0788 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4068 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4007 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3821 -DE/DX = 0.0 ! ! R24 R(14,23) 1.4755 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,22) 1.0812 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R28 R(16,21) 1.0823 -DE/DX = 0.0 ! ! R29 R(17,18) 1.39 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0825 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0836 -DE/DX = 0.0 ! ! R32 R(23,24) 1.2137 -DE/DX = 0.0 ! ! R33 R(23,25) 1.2342 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.3804 -DE/DX = 0.0 ! ! A2 A(2,1,31) 110.693 -DE/DX = 0.0 ! ! A3 A(2,1,32) 110.6794 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.7276 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.7319 -DE/DX = 0.0 ! ! A6 A(31,1,32) 110.5047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7203 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.5261 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.9399 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5335 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.7607 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.3848 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.854 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4329 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.9402 -DE/DX = 0.0 ! ! A16 A(6,5,28) 121.6253 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1921 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.5477 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.2593 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5824 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.2151 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.201 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4966 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1477 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3556 -DE/DX = 0.0 ! ! A26 A(6,11,12) 129.506 -DE/DX = 0.0 ! ! A27 A(6,11,27) 114.0115 -DE/DX = 0.0 ! ! A28 A(12,11,27) 116.4289 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.8199 -DE/DX = 0.0 ! ! A30 A(11,12,26) 117.4689 -DE/DX = 0.0 ! ! A31 A(13,12,26) 120.6314 -DE/DX = 0.0 ! ! A32 A(12,13,14) 122.3385 -DE/DX = 0.0 ! ! A33 A(12,13,18) 120.0289 -DE/DX = 0.0 ! ! A34 A(14,13,18) 117.5427 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.9511 -DE/DX = 0.0 ! ! A36 A(13,14,23) 119.9326 -DE/DX = 0.0 ! ! A37 A(15,14,23) 118.0238 -DE/DX = 0.0 ! ! A38 A(14,15,16) 119.3314 -DE/DX = 0.0 ! ! A39 A(14,15,22) 119.0692 -DE/DX = 0.0 ! ! A40 A(16,15,22) 121.5859 -DE/DX = 0.0 ! ! A41 A(15,16,17) 120.0615 -DE/DX = 0.0 ! ! A42 A(15,16,21) 119.6281 -DE/DX = 0.0 ! ! A43 A(17,16,21) 120.3098 -DE/DX = 0.0 ! ! A44 A(16,17,18) 120.2391 -DE/DX = 0.0 ! ! A45 A(16,17,20) 120.1905 -DE/DX = 0.0 ! ! A46 A(18,17,20) 119.5616 -DE/DX = 0.0 ! ! A47 A(13,18,17) 120.8694 -DE/DX = 0.0 ! ! A48 A(13,18,19) 119.6902 -DE/DX = 0.0 ! ! A49 A(17,18,19) 119.3363 -DE/DX = 0.0 ! ! A50 A(14,23,24) 118.1703 -DE/DX = 0.0 ! ! A51 A(14,23,25) 116.823 -DE/DX = 0.0 ! ! A52 A(24,23,25) 125.004 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.8179 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.6186 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2562 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9166 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.3562 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.2602 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.2557 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 179.4827 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9924 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.1012 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.2906 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.8182 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1015 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 179.4534 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.8335 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.2786 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.4242 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.2315 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -179.1183 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 1.226 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.3905 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9471 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.283 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2736 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 8.1277 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -174.6649 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -171.5375 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 5.6699 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0296 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8635 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.5907 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.3025 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -174.9736 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 1.7953 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) 7.8751 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) -175.3559 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -141.8022 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 41.7315 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 41.5296 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) -134.9367 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -175.9689 -DE/DX = 0.0 ! ! D43 D(12,13,14,23) 7.5962 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) 0.5808 -DE/DX = 0.0 ! ! D45 D(18,13,14,23) -175.8541 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 176.6216 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) 0.3552 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) -0.0113 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) -176.2778 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) -0.5943 -DE/DX = 0.0 ! ! D51 D(13,14,15,22) -179.2797 -DE/DX = 0.0 ! ! D52 D(23,14,15,16) 175.9059 -DE/DX = 0.0 ! ! D53 D(23,14,15,22) -2.7796 -DE/DX = 0.0 ! ! D54 D(13,14,23,24) -170.1142 -DE/DX = 0.0 ! ! D55 D(13,14,23,25) 10.4471 -DE/DX = 0.0 ! ! D56 D(15,14,23,24) 13.3124 -DE/DX = 0.0 ! ! D57 D(15,14,23,25) -166.1262 -DE/DX = 0.0 ! ! D58 D(14,15,16,17) 0.0302 -DE/DX = 0.0 ! ! D59 D(14,15,16,21) -179.6918 -DE/DX = 0.0 ! ! D60 D(22,15,16,17) 178.6815 -DE/DX = 0.0 ! ! D61 D(22,15,16,21) -1.0405 -DE/DX = 0.0 ! ! D62 D(15,16,17,18) 0.5266 -DE/DX = 0.0 ! ! D63 D(15,16,17,20) 179.4375 -DE/DX = 0.0 ! ! D64 D(21,16,17,18) -179.7533 -DE/DX = 0.0 ! ! D65 D(21,16,17,20) -0.8424 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) -0.5345 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 175.7451 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.4522 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -3.1727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228503 -0.211406 0.100989 2 8 0 0.305020 0.353078 1.417954 3 6 0 1.423142 0.212420 2.134683 4 6 0 1.401214 0.799394 3.415659 5 6 0 2.494452 0.719479 4.244077 6 6 0 3.641558 0.043829 3.807096 7 6 0 3.674447 -0.533952 2.538929 8 6 0 2.575927 -0.455372 1.700577 9 1 0 2.622246 -0.911958 0.723091 10 1 0 4.562283 -1.058014 2.200471 11 7 0 4.798330 -0.092105 4.611745 12 6 0 4.976302 0.214230 5.861400 13 6 0 6.279743 0.101717 6.501561 14 6 0 6.431157 -0.345047 7.826944 15 6 0 7.662726 -0.371426 8.453725 16 6 0 8.792459 0.043485 7.754759 17 6 0 8.676708 0.479387 6.440397 18 6 0 7.432682 0.513697 5.821245 19 1 0 7.348741 0.920950 4.820635 20 1 0 9.552642 0.811142 5.897773 21 1 0 9.759932 0.020073 8.239240 22 1 0 7.727303 -0.734923 9.469906 23 7 0 5.267675 -0.877000 8.562022 24 8 0 5.386875 -1.082197 9.752343 25 8 0 4.244037 -1.089279 7.906033 26 1 0 4.130582 0.609142 6.402240 27 1 0 5.584149 -0.530798 4.136538 28 1 0 2.448694 1.188485 5.218144 29 1 0 0.504561 1.317742 3.728640 30 1 0 -0.765463 0.034554 -0.260475 31 1 0 0.979639 0.234373 -0.554067 32 1 0 0.349118 -1.295816 0.138726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434885 0.000000 3 C 2.396394 1.335545 0.000000 4 C 3.658416 2.321996 1.409227 0.000000 5 C 4.813133 3.593721 2.419577 1.373983 0.000000 6 C 5.044732 4.115351 2.783300 2.396506 1.401181 7 C 4.233452 3.660115 2.406005 2.777419 2.423017 8 C 2.851070 2.427032 1.401181 2.428147 2.802910 9 H 2.570563 2.729961 2.166718 3.416075 3.882687 10 H 4.889399 4.552779 3.387113 3.862512 3.407599 11 N 6.422186 5.530671 4.197674 3.710227 2.470163 12 C 7.476971 6.448594 5.149113 4.370962 3.005094 13 C 8.813788 7.848793 6.532109 5.814600 4.450426 14 C 9.908641 8.893373 7.602159 6.787452 5.428425 15 C 11.183089 10.206019 8.899639 8.121543 6.754426 16 C 11.488539 10.596583 9.269338 8.604051 7.242014 17 C 10.584775 9.763506 8.439471 7.885700 6.565194 18 C 9.227529 8.379637 7.056633 6.499774 5.188055 19 H 8.617139 7.843132 6.544393 6.112431 4.892559 20 H 11.026690 10.285772 8.978201 8.520963 7.249908 21 H 12.535265 11.663456 10.334636 9.682068 8.320920 22 H 12.011772 11.004906 9.718302 8.889737 7.537062 23 N 9.870428 8.785143 7.568220 6.651681 5.374399 24 O 10.977965 9.866473 8.684236 7.718771 6.477125 25 O 8.821218 7.726022 6.554414 5.640229 4.443262 26 H 7.456895 6.288370 5.069483 4.050346 2.710492 27 H 6.713465 6.003427 4.676941 4.448148 3.334815 28 H 5.751019 4.442374 3.392962 2.120744 1.082066 29 H 3.946435 2.511904 2.146212 1.081956 2.140855 30 H 1.085874 2.016065 3.249371 4.335140 5.602424 31 H 1.091798 2.087598 2.725170 4.031836 5.054915 32 H 1.091749 2.087395 2.722526 4.029281 5.051513 6 7 8 9 10 6 C 0.000000 7 C 1.393973 0.000000 8 C 2.412922 1.384108 0.000000 9 H 3.385795 2.132435 1.079858 0.000000 10 H 2.154771 1.085102 2.135107 2.442893 0.000000 11 N 1.415648 2.398939 3.680480 4.530908 2.608244 12 C 2.455757 3.646014 4.850012 5.762993 3.897745 13 C 3.771407 4.784777 6.089174 6.913431 4.774308 14 C 4.908387 5.966426 7.239292 8.080465 5.971450 15 C 6.159009 7.135657 8.455033 9.244528 7.013368 16 C 6.489671 7.330237 8.691792 9.403656 7.068084 17 C 5.698836 6.424245 7.781979 8.442745 6.104840 18 C 4.318587 5.098577 6.442597 7.152898 4.880519 19 H 3.942057 4.563262 5.865899 6.518371 4.306496 20 H 6.316694 6.902484 8.239846 8.819115 6.485944 21 H 7.555063 8.356652 9.725744 10.407100 8.040185 22 H 7.026178 8.031468 9.326162 10.129151 7.935139 23 N 5.108963 6.239689 7.382595 8.273352 6.403099 24 O 6.297620 7.434132 8.551331 9.444550 7.596796 25 O 4.295136 5.425738 6.456943 7.365887 5.714516 26 H 2.700647 4.054614 5.065153 6.069724 4.540995 27 H 2.052411 2.489845 3.871562 4.535391 2.251782 28 H 2.173526 3.412837 3.884808 4.964623 4.315132 29 H 3.386703 3.859062 3.398166 4.299939 4.944150 30 H 5.997254 5.279457 3.905207 3.652378 5.969493 31 H 5.112911 4.173599 2.847332 2.375577 4.700327 32 H 5.108009 4.171238 2.846824 2.378223 4.696606 11 12 13 14 15 11 N 0.000000 12 C 1.298904 0.000000 13 C 2.409057 1.456511 0.000000 14 C 3.614915 2.508537 1.406828 0.000000 15 C 4.800375 3.778891 2.438740 1.382141 0.000000 16 C 5.084289 4.263452 2.808495 2.394143 1.391762 17 C 4.325782 3.754804 2.427307 2.764906 2.409467 18 C 2.961367 2.474893 1.400651 2.400692 2.786810 19 H 2.752183 2.685352 2.153930 3.388600 3.868871 20 H 5.007316 4.615248 3.402898 3.847356 3.391627 21 H 6.147260 5.345554 3.890748 3.374026 2.144189 22 H 5.709101 4.635754 3.406827 2.128690 1.081168 23 N 4.054755 2.927293 2.495530 1.475467 2.450226 24 O 5.268056 4.121739 3.573017 2.311076 2.714978 25 O 3.486249 2.532957 2.745016 2.311629 3.535918 26 H 2.035561 1.078752 2.210483 2.869304 4.200732 27 H 1.017735 1.974764 2.545046 3.790913 4.794162 28 H 2.743797 2.784197 4.183917 5.001757 6.331544 29 H 4.604780 5.075714 6.520777 7.394965 8.741799 30 H 7.396646 8.395088 9.765478 10.832442 12.129983 31 H 6.432308 7.558566 8.825563 10.014795 11.232584 32 H 6.422796 7.512661 8.809715 9.849054 11.112271 16 17 18 19 20 16 C 0.000000 17 C 1.389588 0.000000 18 C 2.410098 1.390011 0.000000 19 H 3.385757 2.140585 1.083569 0.000000 20 H 2.148388 1.082480 2.142093 2.455497 0.000000 21 H 1.082254 2.149460 3.392118 4.279286 2.480167 22 H 2.163841 3.399094 3.867632 4.949843 4.299106 23 N 3.731364 4.238229 3.759408 4.643430 5.320619 24 O 4.105546 4.922452 4.710173 5.673030 5.982980 25 O 4.689796 4.925178 4.133198 4.816627 5.985482 26 H 4.886960 4.548138 3.354180 3.599340 5.449222 27 H 4.869762 3.986498 2.710402 2.385235 4.544413 28 H 6.927395 6.386305 5.065492 4.923419 7.146353 29 H 9.301754 8.651038 7.281781 6.942096 9.318238 30 H 12.473891 11.586811 10.218927 9.614764 12.041197 31 H 11.406716 10.403241 9.075482 8.362073 10.745012 32 H 11.449354 10.592978 9.259710 8.707988 11.059420 21 22 23 24 25 21 H 0.000000 22 H 2.493219 0.000000 23 N 4.592310 2.625682 0.000000 24 O 4.756901 2.382850 1.213745 0.000000 25 O 5.636204 3.834633 1.234188 2.171403 0.000000 26 H 5.950727 4.914620 2.857667 3.957536 2.271322 27 H 5.879863 5.751486 4.450273 5.646258 4.039418 28 H 7.996651 7.045615 4.836776 5.860705 3.954265 29 H 10.377445 9.452173 7.132022 8.116754 6.101479 30 H 13.528833 12.938295 10.726889 11.804868 9.646240 31 H 12.428263 12.122315 10.135358 11.286237 9.164149 32 H 12.486526 11.908952 9.763172 10.855702 8.691611 26 27 28 29 30 26 H 0.000000 27 H 2.923307 0.000000 28 H 2.136930 3.735892 0.000000 29 H 4.560513 5.420858 2.452546 0.000000 30 H 8.288135 7.744090 6.455821 4.378649 0.000000 31 H 7.645854 6.617308 6.032153 4.443080 1.780873 32 H 7.560420 6.631238 6.031622 4.443234 1.780881 31 32 31 H 0.000000 32 H 1.794156 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.552060 -0.193881 0.441412 2 8 0 -5.551105 0.498421 -0.318655 3 6 0 -4.263887 0.176447 -0.166722 4 6 0 -3.356650 0.912804 -0.954514 5 6 0 -2.006175 0.669943 -0.883346 6 6 0 -1.529582 -0.320732 -0.014595 7 6 0 -2.420380 -1.058560 0.763384 8 6 0 -3.781692 -0.818057 0.694532 9 1 0 -4.453736 -1.399877 1.307669 10 1 0 -2.051639 -1.825259 1.436919 11 7 0 -0.151587 -0.614507 0.122833 12 6 0 0.878873 0.010655 -0.361396 13 6 0 2.232753 -0.502387 -0.202596 14 6 0 3.333822 0.340400 0.035153 15 6 0 4.625814 -0.145834 0.103319 16 6 0 4.850011 -1.510265 -0.054996 17 6 0 3.781520 -2.369791 -0.279711 18 6 0 2.486458 -1.871034 -0.358366 19 1 0 1.672585 -2.543335 -0.602794 20 1 0 3.954411 -3.430130 -0.412196 21 1 0 5.859229 -1.896853 0.002482 22 1 0 5.436308 0.542149 0.300053 23 7 0 3.118700 1.776207 0.298182 24 8 0 4.087841 2.506658 0.317733 25 8 0 1.955079 2.138457 0.493067 26 1 0 0.693648 0.904190 -0.936716 27 1 0 0.043817 -1.412742 0.723185 28 1 0 -1.336817 1.246668 -1.508019 29 1 0 -3.749908 1.670448 -1.619310 30 1 0 -7.497696 0.248430 0.142655 31 1 0 -6.551061 -1.258881 0.201002 32 1 0 -6.396400 -0.043238 1.511455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9993921 0.1461454 0.1316158 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29372 -19.29307 -19.28798 -14.68804 -14.57501 Alpha occ. eigenvalues -- -10.42441 -10.38573 -10.38001 -10.37168 -10.37082 Alpha occ. eigenvalues -- -10.34804 -10.33815 -10.33617 -10.33496 -10.33460 Alpha occ. eigenvalues -- -10.33309 -10.32862 -10.31469 -10.31318 -1.36982 Alpha occ. eigenvalues -- -1.20505 -1.19751 -1.17455 -1.04392 -1.00861 Alpha occ. eigenvalues -- -0.95286 -0.94792 -0.91006 -0.90121 -0.86733 Alpha occ. eigenvalues -- -0.84177 -0.82232 -0.79137 -0.77327 -0.74944 Alpha occ. eigenvalues -- -0.74005 -0.71771 -0.70551 -0.67887 -0.67350 Alpha occ. eigenvalues -- -0.66174 -0.65515 -0.64243 -0.62560 -0.62212 Alpha occ. eigenvalues -- -0.61173 -0.59767 -0.59552 -0.58876 -0.58363 Alpha occ. eigenvalues -- -0.57696 -0.55182 -0.54510 -0.53852 -0.53092 Alpha occ. eigenvalues -- -0.51910 -0.51301 -0.50507 -0.46550 -0.46157 Alpha occ. eigenvalues -- -0.45186 -0.44795 -0.43767 -0.42566 -0.42262 Alpha occ. eigenvalues -- -0.40682 -0.36176 Alpha virt. eigenvalues -- -0.25102 -0.22113 -0.16830 -0.15844 -0.14768 Alpha virt. eigenvalues -- -0.13302 -0.12540 -0.10594 -0.09903 -0.09040 Alpha virt. eigenvalues -- -0.08521 -0.07845 -0.07228 -0.06660 -0.05973 Alpha virt. eigenvalues -- -0.05820 -0.05333 -0.04837 -0.04645 -0.03935 Alpha virt. eigenvalues -- -0.03317 -0.02747 -0.02518 -0.02182 -0.01456 Alpha virt. eigenvalues -- -0.01308 -0.00679 -0.00571 -0.00353 0.00204 Alpha virt. eigenvalues -- 0.00351 0.00984 0.01419 0.01608 0.01957 Alpha virt. eigenvalues -- 0.02403 0.02471 0.03040 0.03077 0.03526 Alpha virt. eigenvalues -- 0.04064 0.04254 0.04647 0.05091 0.05442 Alpha virt. eigenvalues -- 0.05810 0.06316 0.06516 0.06817 0.07016 Alpha virt. eigenvalues -- 0.07365 0.07868 0.08419 0.08672 0.08777 Alpha virt. eigenvalues -- 0.08938 0.09128 0.09783 0.10104 0.10270 Alpha virt. eigenvalues -- 0.10511 0.10622 0.11086 0.11234 0.11726 Alpha virt. eigenvalues -- 0.12014 0.12203 0.12671 0.12756 0.13312 Alpha virt. eigenvalues -- 0.13745 0.13880 0.14653 0.14865 0.15067 Alpha virt. eigenvalues -- 0.15675 0.15727 0.16208 0.16252 0.16574 Alpha virt. eigenvalues -- 0.16906 0.17303 0.17707 0.17966 0.18300 Alpha virt. eigenvalues -- 0.18689 0.18958 0.19433 0.19706 0.20117 Alpha virt. eigenvalues -- 0.20735 0.20953 0.21364 0.22058 0.22804 Alpha virt. eigenvalues -- 0.22858 0.23325 0.24165 0.24904 0.25180 Alpha virt. eigenvalues -- 0.25525 0.26670 0.27671 0.28030 0.29251 Alpha virt. eigenvalues -- 0.30355 0.30778 0.31283 0.32774 0.33349 Alpha virt. eigenvalues -- 0.34020 0.34693 0.35865 0.36819 0.36908 Alpha virt. eigenvalues -- 0.36997 0.37975 0.38280 0.38552 0.38627 Alpha virt. eigenvalues -- 0.39495 0.40090 0.40323 0.40843 0.41515 Alpha virt. eigenvalues -- 0.41835 0.42182 0.43264 0.43341 0.44035 Alpha virt. eigenvalues -- 0.44509 0.44980 0.45839 0.46361 0.47044 Alpha virt. eigenvalues -- 0.47760 0.48216 0.48698 0.48879 0.49324 Alpha virt. eigenvalues -- 0.49594 0.50285 0.50360 0.51689 0.52197 Alpha virt. eigenvalues -- 0.52767 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0.000347 0.000007 -0.000000 16 C 0.012055 -0.000456 -0.000754 0.000030 -0.000000 0.000000 17 C -0.031482 -0.002729 0.005101 -0.000445 -0.000004 0.000000 18 C 0.155647 -0.007006 0.062227 -0.002099 -0.000098 0.000000 19 H -0.000074 -0.000144 0.001981 0.000024 -0.000000 -0.000000 20 H 0.000000 0.000018 0.000078 -0.000000 0.000000 0.000000 21 H 0.000007 -0.000002 -0.000003 0.000000 -0.000000 0.000000 22 H -0.000361 -0.000004 0.000000 0.000000 0.000000 0.000000 23 N 0.159748 0.019227 0.001669 0.000406 -0.000002 -0.000000 24 O -0.043572 -0.000631 0.000035 0.000018 0.000000 0.000000 25 O 7.992346 -0.014720 -0.001792 -0.000806 0.000002 -0.000000 26 H -0.014720 0.481595 0.006511 0.005111 0.000033 -0.000000 27 H -0.001792 0.006511 0.413532 -0.000451 0.000024 -0.000000 28 H -0.000806 0.005111 -0.000451 0.559132 -0.005986 -0.000000 29 H 0.000002 0.000033 0.000024 -0.005986 0.521170 -0.000040 30 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000040 0.502287 31 H 0.000000 -0.000000 0.000001 -0.000002 0.000084 -0.022830 32 H -0.000000 0.000000 -0.000000 -0.000002 0.000090 -0.022631 31 32 1 C 0.405185 0.408211 2 O -0.027230 -0.026738 3 C -0.040201 -0.041528 4 C 0.007960 0.003137 5 C -0.005503 -0.001921 6 C 0.001275 0.000439 7 C 0.013407 0.015366 8 C 0.019704 0.018309 9 H -0.000806 -0.000667 10 H 0.000039 0.000037 11 N 0.000003 -0.000001 12 C 0.000037 -0.000040 13 C -0.000014 0.000017 14 C -0.000002 0.000003 15 C -0.000000 0.000000 16 C 0.000000 -0.000000 17 C 0.000001 -0.000000 18 C 0.000012 -0.000009 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 -0.000000 23 N -0.000000 0.000000 24 O 0.000000 -0.000000 25 O 0.000000 -0.000000 26 H -0.000000 0.000000 27 H 0.000001 -0.000000 28 H -0.000002 -0.000002 29 H 0.000084 0.000090 30 H -0.022830 -0.022631 31 H 0.540040 -0.043073 32 H -0.043073 0.538152 Mulliken charges: 1 1 C -0.164522 2 O -0.404686 3 C 0.312788 4 C -0.273480 5 C 0.340574 6 C 0.466042 7 C -0.754198 8 C 0.067085 9 H 0.118815 10 H 0.105948 11 N -0.025486 12 C 0.009979 13 C 1.040011 14 C -0.102945 15 C -0.314581 16 C -0.086983 17 C -0.205678 18 C -0.634398 19 H 0.127697 20 H 0.131193 21 H 0.134596 22 H 0.165544 23 N 0.065411 24 O -0.069222 25 O -0.194144 26 H 0.177152 27 H 0.263364 28 H 0.104144 29 H 0.128355 30 H 0.166863 31 H 0.151914 32 H 0.152849 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307103 2 O -0.404686 3 C 0.312788 4 C -0.145125 5 C 0.444718 6 C 0.466042 7 C -0.648250 8 C 0.185900 11 N 0.237878 12 C 0.187131 13 C 1.040011 14 C -0.102945 15 C -0.149037 16 C 0.047613 17 C -0.074485 18 C -0.506701 23 N 0.065411 24 O -0.069222 25 O -0.194144 Electronic spatial extent (au): = 7692.2963 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0511 Y= -6.5412 Z= 0.0353 Tot= 6.6252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5045 YY= -99.9810 ZZ= -104.6084 XY= -12.4005 XZ= -7.3468 YZ= -6.7539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.8602 YY= -23.6164 ZZ= -28.2438 XY= -12.4005 XZ= -7.3468 YZ= -6.7539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -125.8246 YYY= -36.4113 ZZZ= 4.9016 XYY= 5.6472 XXY= -91.9385 XXZ= 41.9801 XZZ= -12.6922 YZZ= 10.8249 YYZ= -6.9366 XYZ= 14.2317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5460.1890 YYYY= -1143.1582 ZZZZ= -282.3183 XXXY= -137.5805 XXXZ= -210.9963 YYYX= -125.4309 YYYZ= -9.7098 ZZZX= 12.6784 ZZZY= -10.3045 XXYY= -1539.8543 XXZZ= -1480.6441 YYZZ= -232.7121 XXYZ= -32.2756 YYXZ= -22.5626 ZZXY= 27.7713 N-N= 1.303098364638D+03 E-N=-4.631122111862D+03 KE= 8.729933973644D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C14H13N2O3(1+)\ESSELMAN \12-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C14H13O3N2(+1) E-imin ium\\1,1\C,0.2285030955,-0.2114059364,0.100988855\O,0.3050204678,0.353 078042,1.4179537996\C,1.4231420125,0.2124200895,2.1346830892\C,1.40121 44282,0.799394024,3.4156593957\C,2.4944517279,0.7194792213,4.244076790 9\C,3.6415575907,0.0438289734,3.8070963682\C,3.6744474534,-0.533951549 7,2.5389285613\C,2.5759273332,-0.4553722019,1.7005769181\H,2.622246426 4,-0.9119580386,0.7230914351\H,4.5622830365,-1.0580136736,2.2004709939 \N,4.7983300244,-0.0921048605,4.6117446715\C,4.9763018528,0.2142299393 ,5.8613997627\C,6.2797427382,0.1017167868,6.5015606859\C,6.4311565449, -0.3450470195,7.8269443793\C,7.6627264775,-0.3714263241,8.4537247503\C ,8.7924594593,0.0434847988,7.754759108\C,8.6767084052,0.4793866924,6.4 403974749\C,7.4326815073,0.5136965277,5.8212450889\H,7.3487414057,0.92 0949879,4.8206346352\H,9.5526421508,0.8111418873,5.8977734965\H,9.7599 323435,0.0200734268,8.2392404829\H,7.7273025745,-0.7349225645,9.469906 2369\N,5.2676747711,-0.8770002472,8.5620223501\O,5.3868748177,-1.08219 72723,9.752342795\O,4.2440368373,-1.0892793588,7.9060326836\H,4.130582 3158,0.60914249,6.4022396277\H,5.5841493721,-0.5307975467,4.1365378203 \H,2.4486936666,1.1884847561,5.2181440347\H,0.5045610526,1.3177420594, 3.7286395289\H,-0.7654634371,0.0345538643,-0.2604750468\H,0.9796392948 ,0.2343731055,-0.5540665318\H,0.3491176755,-1.2958157895,0.1387257798\ \Version=ES64L-G16RevC.01\State=1-A\HF=-876.4051315\RMSD=6.592e-09\RMS F=7.941e-06\Dipole=1.6057828,0.5125733,-1.9881627\Quadrupole=16.778246 1,-23.3145312,6.5362851,-0.1518227,28.0222277,6.2294603\PG=C01 [X(C14H 13N2O3)]\\@ The archive entry for this job was punched. CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 14 hours 53 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 56 minutes 10.2 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 10:02:49 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.chk" ------------------------ C14H13O3N2(+1) E-iminium ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2285030955,-0.2114059364,0.100988855 O,0,0.3050204678,0.353078042,1.4179537996 C,0,1.4231420125,0.2124200895,2.1346830892 C,0,1.4012144282,0.799394024,3.4156593957 C,0,2.4944517279,0.7194792213,4.2440767909 C,0,3.6415575907,0.0438289734,3.8070963682 C,0,3.6744474534,-0.5339515497,2.5389285613 C,0,2.5759273332,-0.4553722019,1.7005769181 H,0,2.6222464264,-0.9119580386,0.7230914351 H,0,4.5622830365,-1.0580136736,2.2004709939 N,0,4.7983300244,-0.0921048605,4.6117446715 C,0,4.9763018528,0.2142299393,5.8613997627 C,0,6.2797427382,0.1017167868,6.5015606859 C,0,6.4311565449,-0.3450470195,7.8269443793 C,0,7.6627264775,-0.3714263241,8.4537247503 C,0,8.7924594593,0.0434847988,7.754759108 C,0,8.6767084052,0.4793866924,6.4403974749 C,0,7.4326815073,0.5136965277,5.8212450889 H,0,7.3487414057,0.920949879,4.8206346352 H,0,9.5526421508,0.8111418873,5.8977734965 H,0,9.7599323435,0.0200734268,8.2392404829 H,0,7.7273025745,-0.7349225645,9.4699062369 N,0,5.2676747711,-0.8770002472,8.5620223501 O,0,5.3868748177,-1.0821972723,9.752342795 O,0,4.2440368373,-1.0892793588,7.9060326836 H,0,4.1305823158,0.60914249,6.4022396277 H,0,5.5841493721,-0.5307975467,4.1365378203 H,0,2.4486936666,1.1884847561,5.2181440347 H,0,0.5045610526,1.3177420594,3.7286395289 H,0,-0.7654634371,0.0345538643,-0.2604750468 H,0,0.9796392948,0.2343731055,-0.5540665318 H,0,0.3491176755,-1.2958157895,0.1387257798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0859 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3355 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4012 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.374 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.082 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4012 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.394 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4156 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3841 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2989 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0177 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4565 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0788 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4068 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4007 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3821 calculate D2E/DX2 analytically ! ! R24 R(14,23) 1.4755 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3918 calculate D2E/DX2 analytically ! ! R26 R(15,22) 1.0812 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3896 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.0823 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.39 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0825 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0836 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.2137 calculate D2E/DX2 analytically ! ! R33 R(23,25) 1.2342 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.3804 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 110.693 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 110.6794 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.7276 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.7319 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 110.5047 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.7203 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.5261 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.9399 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.5335 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.7607 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 118.3848 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.854 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.4329 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.9402 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 121.6253 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.1921 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 122.5477 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.2593 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5824 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.2151 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.201 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.4966 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.1477 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.3556 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 129.506 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 114.0115 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 116.4289 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 121.8199 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 117.4689 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 120.6314 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 122.3385 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 120.0289 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 117.5427 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 121.9511 calculate D2E/DX2 analytically ! ! A36 A(13,14,23) 119.9326 calculate D2E/DX2 analytically ! ! A37 A(15,14,23) 118.0238 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 119.3314 calculate D2E/DX2 analytically ! ! A39 A(14,15,22) 119.0692 calculate D2E/DX2 analytically ! ! A40 A(16,15,22) 121.5859 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 120.0615 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 119.6281 calculate D2E/DX2 analytically ! ! A43 A(17,16,21) 120.3098 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 120.2391 calculate D2E/DX2 analytically ! ! A45 A(16,17,20) 120.1905 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 119.5616 calculate D2E/DX2 analytically ! ! A47 A(13,18,17) 120.8694 calculate D2E/DX2 analytically ! ! A48 A(13,18,19) 119.6902 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 119.3363 calculate D2E/DX2 analytically ! ! A50 A(14,23,24) 118.1703 calculate D2E/DX2 analytically ! ! A51 A(14,23,25) 116.823 calculate D2E/DX2 analytically ! ! A52 A(24,23,25) 125.004 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.8179 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.6186 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.2562 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.9166 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.3562 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9987 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -0.2602 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.2557 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 179.4827 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9924 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.1012 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.2906 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.8182 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1015 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 179.4534 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.8335 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -0.2786 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.4242 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.2315 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -179.1183 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) 1.226 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.3905 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -179.9471 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 179.283 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -0.2736 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 8.1277 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,27) -174.6649 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -171.5375 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,27) 5.6699 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0296 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.8635 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 179.5907 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) -0.3025 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -174.9736 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,26) 1.7953 calculate D2E/DX2 analytically ! ! D36 D(27,11,12,13) 7.8751 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,26) -175.3559 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -141.8022 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) 41.7315 calculate D2E/DX2 analytically ! ! D40 D(26,12,13,14) 41.5296 calculate D2E/DX2 analytically ! ! D41 D(26,12,13,18) -134.9367 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -175.9689 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,23) 7.5962 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,15) 0.5808 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,23) -175.8541 calculate D2E/DX2 analytically ! ! D46 D(12,13,18,17) 176.6216 calculate D2E/DX2 analytically ! ! D47 D(12,13,18,19) 0.3552 calculate D2E/DX2 analytically ! ! D48 D(14,13,18,17) -0.0113 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,19) -176.2778 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) -0.5943 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,22) -179.2797 calculate D2E/DX2 analytically ! ! D52 D(23,14,15,16) 175.9059 calculate D2E/DX2 analytically ! ! D53 D(23,14,15,22) -2.7796 calculate D2E/DX2 analytically ! ! D54 D(13,14,23,24) -170.1142 calculate D2E/DX2 analytically ! ! D55 D(13,14,23,25) 10.4471 calculate D2E/DX2 analytically ! ! D56 D(15,14,23,24) 13.3124 calculate D2E/DX2 analytically ! ! D57 D(15,14,23,25) -166.1262 calculate D2E/DX2 analytically ! ! D58 D(14,15,16,17) 0.0302 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,21) -179.6918 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) 178.6815 calculate D2E/DX2 analytically ! ! D61 D(22,15,16,21) -1.0405 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,18) 0.5266 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,20) 179.4375 calculate D2E/DX2 analytically ! ! D64 D(21,16,17,18) -179.7533 calculate D2E/DX2 analytically ! ! D65 D(21,16,17,20) -0.8424 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) -0.5345 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 175.7451 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) -179.4522 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) -3.1727 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228503 -0.211406 0.100989 2 8 0 0.305020 0.353078 1.417954 3 6 0 1.423142 0.212420 2.134683 4 6 0 1.401214 0.799394 3.415659 5 6 0 2.494452 0.719479 4.244077 6 6 0 3.641558 0.043829 3.807096 7 6 0 3.674447 -0.533952 2.538929 8 6 0 2.575927 -0.455372 1.700577 9 1 0 2.622246 -0.911958 0.723091 10 1 0 4.562283 -1.058014 2.200471 11 7 0 4.798330 -0.092105 4.611745 12 6 0 4.976302 0.214230 5.861400 13 6 0 6.279743 0.101717 6.501561 14 6 0 6.431157 -0.345047 7.826944 15 6 0 7.662726 -0.371426 8.453725 16 6 0 8.792459 0.043485 7.754759 17 6 0 8.676708 0.479387 6.440397 18 6 0 7.432682 0.513697 5.821245 19 1 0 7.348741 0.920950 4.820635 20 1 0 9.552642 0.811142 5.897773 21 1 0 9.759932 0.020073 8.239240 22 1 0 7.727303 -0.734923 9.469906 23 7 0 5.267675 -0.877000 8.562022 24 8 0 5.386875 -1.082197 9.752343 25 8 0 4.244037 -1.089279 7.906033 26 1 0 4.130582 0.609142 6.402240 27 1 0 5.584149 -0.530798 4.136538 28 1 0 2.448694 1.188485 5.218144 29 1 0 0.504561 1.317742 3.728640 30 1 0 -0.765463 0.034554 -0.260475 31 1 0 0.979639 0.234373 -0.554067 32 1 0 0.349118 -1.295816 0.138726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434885 0.000000 3 C 2.396394 1.335545 0.000000 4 C 3.658416 2.321996 1.409227 0.000000 5 C 4.813133 3.593721 2.419577 1.373983 0.000000 6 C 5.044732 4.115351 2.783300 2.396506 1.401181 7 C 4.233452 3.660115 2.406005 2.777419 2.423017 8 C 2.851070 2.427032 1.401181 2.428147 2.802910 9 H 2.570563 2.729961 2.166718 3.416075 3.882687 10 H 4.889399 4.552779 3.387113 3.862512 3.407599 11 N 6.422186 5.530671 4.197674 3.710227 2.470163 12 C 7.476971 6.448594 5.149113 4.370962 3.005094 13 C 8.813788 7.848793 6.532109 5.814600 4.450426 14 C 9.908641 8.893373 7.602159 6.787452 5.428425 15 C 11.183089 10.206019 8.899639 8.121543 6.754426 16 C 11.488539 10.596583 9.269338 8.604051 7.242014 17 C 10.584775 9.763506 8.439471 7.885700 6.565194 18 C 9.227529 8.379637 7.056633 6.499774 5.188055 19 H 8.617139 7.843132 6.544393 6.112431 4.892559 20 H 11.026690 10.285772 8.978201 8.520963 7.249908 21 H 12.535265 11.663456 10.334636 9.682068 8.320920 22 H 12.011772 11.004906 9.718302 8.889737 7.537062 23 N 9.870428 8.785143 7.568220 6.651681 5.374399 24 O 10.977965 9.866473 8.684236 7.718771 6.477125 25 O 8.821218 7.726022 6.554414 5.640229 4.443262 26 H 7.456895 6.288370 5.069483 4.050346 2.710492 27 H 6.713465 6.003427 4.676941 4.448148 3.334815 28 H 5.751019 4.442374 3.392962 2.120744 1.082066 29 H 3.946435 2.511904 2.146212 1.081956 2.140855 30 H 1.085874 2.016065 3.249371 4.335140 5.602424 31 H 1.091798 2.087598 2.725170 4.031836 5.054915 32 H 1.091749 2.087395 2.722526 4.029281 5.051513 6 7 8 9 10 6 C 0.000000 7 C 1.393973 0.000000 8 C 2.412922 1.384108 0.000000 9 H 3.385795 2.132435 1.079858 0.000000 10 H 2.154771 1.085102 2.135107 2.442893 0.000000 11 N 1.415648 2.398939 3.680480 4.530908 2.608244 12 C 2.455757 3.646014 4.850012 5.762993 3.897745 13 C 3.771407 4.784777 6.089174 6.913431 4.774308 14 C 4.908387 5.966426 7.239292 8.080465 5.971450 15 C 6.159009 7.135657 8.455033 9.244528 7.013368 16 C 6.489671 7.330237 8.691792 9.403656 7.068084 17 C 5.698836 6.424245 7.781979 8.442745 6.104840 18 C 4.318587 5.098577 6.442597 7.152898 4.880519 19 H 3.942057 4.563262 5.865899 6.518371 4.306496 20 H 6.316694 6.902484 8.239846 8.819115 6.485944 21 H 7.555063 8.356652 9.725744 10.407100 8.040185 22 H 7.026178 8.031468 9.326162 10.129151 7.935139 23 N 5.108963 6.239689 7.382595 8.273352 6.403099 24 O 6.297620 7.434132 8.551331 9.444550 7.596796 25 O 4.295136 5.425738 6.456943 7.365887 5.714516 26 H 2.700647 4.054614 5.065153 6.069724 4.540995 27 H 2.052411 2.489845 3.871562 4.535391 2.251782 28 H 2.173526 3.412837 3.884808 4.964623 4.315132 29 H 3.386703 3.859062 3.398166 4.299939 4.944150 30 H 5.997254 5.279457 3.905207 3.652378 5.969493 31 H 5.112911 4.173599 2.847332 2.375577 4.700327 32 H 5.108009 4.171238 2.846824 2.378223 4.696606 11 12 13 14 15 11 N 0.000000 12 C 1.298904 0.000000 13 C 2.409057 1.456511 0.000000 14 C 3.614915 2.508537 1.406828 0.000000 15 C 4.800375 3.778891 2.438740 1.382141 0.000000 16 C 5.084289 4.263452 2.808495 2.394143 1.391762 17 C 4.325782 3.754804 2.427307 2.764906 2.409467 18 C 2.961367 2.474893 1.400651 2.400692 2.786810 19 H 2.752183 2.685352 2.153930 3.388600 3.868871 20 H 5.007316 4.615248 3.402898 3.847356 3.391627 21 H 6.147260 5.345554 3.890748 3.374026 2.144189 22 H 5.709101 4.635754 3.406827 2.128690 1.081168 23 N 4.054755 2.927293 2.495530 1.475467 2.450226 24 O 5.268056 4.121739 3.573017 2.311076 2.714978 25 O 3.486249 2.532957 2.745016 2.311629 3.535918 26 H 2.035561 1.078752 2.210483 2.869304 4.200732 27 H 1.017735 1.974764 2.545046 3.790913 4.794162 28 H 2.743797 2.784197 4.183917 5.001757 6.331544 29 H 4.604780 5.075714 6.520777 7.394965 8.741799 30 H 7.396646 8.395088 9.765478 10.832442 12.129983 31 H 6.432308 7.558566 8.825563 10.014795 11.232584 32 H 6.422796 7.512661 8.809715 9.849054 11.112271 16 17 18 19 20 16 C 0.000000 17 C 1.389588 0.000000 18 C 2.410098 1.390011 0.000000 19 H 3.385757 2.140585 1.083569 0.000000 20 H 2.148388 1.082480 2.142093 2.455497 0.000000 21 H 1.082254 2.149460 3.392118 4.279286 2.480167 22 H 2.163841 3.399094 3.867632 4.949843 4.299106 23 N 3.731364 4.238229 3.759408 4.643430 5.320619 24 O 4.105546 4.922452 4.710173 5.673030 5.982980 25 O 4.689796 4.925178 4.133198 4.816627 5.985482 26 H 4.886960 4.548138 3.354180 3.599340 5.449222 27 H 4.869762 3.986498 2.710402 2.385235 4.544413 28 H 6.927395 6.386305 5.065492 4.923419 7.146353 29 H 9.301754 8.651038 7.281781 6.942096 9.318238 30 H 12.473891 11.586811 10.218927 9.614764 12.041197 31 H 11.406716 10.403241 9.075482 8.362073 10.745012 32 H 11.449354 10.592978 9.259710 8.707988 11.059420 21 22 23 24 25 21 H 0.000000 22 H 2.493219 0.000000 23 N 4.592310 2.625682 0.000000 24 O 4.756901 2.382850 1.213745 0.000000 25 O 5.636204 3.834633 1.234188 2.171403 0.000000 26 H 5.950727 4.914620 2.857667 3.957536 2.271322 27 H 5.879863 5.751486 4.450273 5.646258 4.039418 28 H 7.996651 7.045615 4.836776 5.860705 3.954265 29 H 10.377445 9.452173 7.132022 8.116754 6.101479 30 H 13.528833 12.938295 10.726889 11.804868 9.646240 31 H 12.428263 12.122315 10.135358 11.286237 9.164149 32 H 12.486526 11.908952 9.763172 10.855702 8.691611 26 27 28 29 30 26 H 0.000000 27 H 2.923307 0.000000 28 H 2.136930 3.735892 0.000000 29 H 4.560513 5.420858 2.452546 0.000000 30 H 8.288135 7.744090 6.455821 4.378649 0.000000 31 H 7.645854 6.617308 6.032153 4.443080 1.780873 32 H 7.560420 6.631238 6.031622 4.443234 1.780881 31 32 31 H 0.000000 32 H 1.794156 0.000000 Stoichiometry C14H13N2O3(1+) Framework group C1[X(C14H13N2O3)] Deg. of freedom 90 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 -6.552060 -0.193881 0.441412 2 8 0 -5.551105 0.498421 -0.318655 3 6 0 -4.263887 0.176447 -0.166722 4 6 0 -3.356650 0.912804 -0.954514 5 6 0 -2.006175 0.669943 -0.883346 6 6 0 -1.529582 -0.320732 -0.014595 7 6 0 -2.420380 -1.058560 0.763384 8 6 0 -3.781692 -0.818057 0.694532 9 1 0 -4.453736 -1.399877 1.307669 10 1 0 -2.051639 -1.825259 1.436919 11 7 0 -0.151587 -0.614507 0.122833 12 6 0 0.878873 0.010655 -0.361396 13 6 0 2.232753 -0.502387 -0.202596 14 6 0 3.333822 0.340400 0.035153 15 6 0 4.625814 -0.145834 0.103319 16 6 0 4.850011 -1.510265 -0.054996 17 6 0 3.781520 -2.369791 -0.279711 18 6 0 2.486458 -1.871034 -0.358366 19 1 0 1.672585 -2.543335 -0.602794 20 1 0 3.954411 -3.430130 -0.412196 21 1 0 5.859229 -1.896853 0.002482 22 1 0 5.436308 0.542149 0.300053 23 7 0 3.118700 1.776207 0.298182 24 8 0 4.087841 2.506658 0.317733 25 8 0 1.955079 2.138457 0.493067 26 1 0 0.693648 0.904190 -0.936716 27 1 0 0.043817 -1.412742 0.723185 28 1 0 -1.336817 1.246668 -1.508019 29 1 0 -3.749908 1.670448 -1.619310 30 1 0 -7.497696 0.248430 0.142655 31 1 0 -6.551061 -1.258881 0.201002 32 1 0 -6.396400 -0.043238 1.511455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9993921 0.1461454 0.1316158 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1303.0983646381 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 591 RedAO= T EigKep= 1.12D-06 NBF= 591 NBsUse= 589 1.00D-06 EigRej= 9.77D-07 NBFU= 589 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384992/Gau-77098.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) = -876.405131475 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 589 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 589 NOA= 67 NOB= 67 NVA= 522 NVB= 522 **** Warning!!: The largest alpha MO coefficient is 0.14803487D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.53D-14 1.01D-09 XBig12= 9.00D+02 2.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.53D-14 1.01D-09 XBig12= 2.21D+02 4.87D+00. 96 vectors produced by pass 2 Test12= 3.53D-14 1.01D-09 XBig12= 2.48D+00 1.92D-01. 96 vectors produced by pass 3 Test12= 3.53D-14 1.01D-09 XBig12= 1.48D-02 1.26D-02. 96 vectors produced by pass 4 Test12= 3.53D-14 1.01D-09 XBig12= 5.07D-05 5.01D-04. 92 vectors produced by pass 5 Test12= 3.53D-14 1.01D-09 XBig12= 8.68D-08 2.42D-05. 48 vectors produced by pass 6 Test12= 3.53D-14 1.01D-09 XBig12= 1.06D-10 6.71D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.01D-09 XBig12= 1.27D-13 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 623 with 99 vectors. Isotropic polarizability for W= 0.000000 239.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29372 -19.29307 -19.28798 -14.68804 -14.57501 Alpha occ. eigenvalues -- -10.42441 -10.38573 -10.38001 -10.37168 -10.37082 Alpha occ. eigenvalues -- -10.34804 -10.33815 -10.33617 -10.33496 -10.33460 Alpha occ. eigenvalues -- -10.33309 -10.32862 -10.31469 -10.31318 -1.36982 Alpha occ. eigenvalues -- -1.20505 -1.19751 -1.17455 -1.04392 -1.00861 Alpha occ. eigenvalues -- -0.95286 -0.94792 -0.91006 -0.90121 -0.86733 Alpha occ. eigenvalues -- -0.84177 -0.82232 -0.79137 -0.77327 -0.74944 Alpha occ. eigenvalues -- -0.74005 -0.71771 -0.70551 -0.67887 -0.67350 Alpha occ. eigenvalues -- -0.66174 -0.65515 -0.64243 -0.62560 -0.62212 Alpha occ. eigenvalues -- -0.61173 -0.59767 -0.59552 -0.58876 -0.58363 Alpha occ. eigenvalues -- -0.57696 -0.55182 -0.54510 -0.53852 -0.53092 Alpha occ. eigenvalues -- -0.51910 -0.51301 -0.50507 -0.46550 -0.46157 Alpha occ. eigenvalues -- -0.45186 -0.44795 -0.43767 -0.42566 -0.42262 Alpha occ. eigenvalues -- -0.40682 -0.36176 Alpha virt. eigenvalues -- -0.25102 -0.22113 -0.16830 -0.15844 -0.14768 Alpha virt. eigenvalues -- -0.13302 -0.12540 -0.10594 -0.09903 -0.09040 Alpha virt. eigenvalues -- -0.08521 -0.07845 -0.07228 -0.06660 -0.05973 Alpha virt. eigenvalues -- -0.05820 -0.05333 -0.04837 -0.04645 -0.03935 Alpha virt. eigenvalues -- -0.03317 -0.02747 -0.02518 -0.02182 -0.01456 Alpha virt. eigenvalues -- -0.01308 -0.00679 -0.00571 -0.00353 0.00204 Alpha virt. eigenvalues -- 0.00351 0.00984 0.01419 0.01608 0.01957 Alpha virt. eigenvalues -- 0.02403 0.02471 0.03040 0.03077 0.03526 Alpha virt. eigenvalues -- 0.04064 0.04254 0.04647 0.05091 0.05442 Alpha virt. eigenvalues -- 0.05810 0.06316 0.06516 0.06817 0.07016 Alpha virt. eigenvalues -- 0.07365 0.07868 0.08419 0.08672 0.08777 Alpha virt. eigenvalues -- 0.08938 0.09128 0.09783 0.10104 0.10270 Alpha virt. eigenvalues -- 0.10511 0.10622 0.11086 0.11234 0.11726 Alpha virt. eigenvalues -- 0.12014 0.12203 0.12671 0.12756 0.13312 Alpha virt. eigenvalues -- 0.13745 0.13880 0.14653 0.14865 0.15067 Alpha virt. eigenvalues -- 0.15675 0.15727 0.16208 0.16252 0.16574 Alpha virt. eigenvalues -- 0.16906 0.17303 0.17707 0.17966 0.18300 Alpha virt. eigenvalues -- 0.18689 0.18958 0.19433 0.19706 0.20117 Alpha virt. eigenvalues -- 0.20735 0.20953 0.21364 0.22058 0.22804 Alpha virt. eigenvalues -- 0.22858 0.23325 0.24165 0.24904 0.25180 Alpha virt. eigenvalues -- 0.25525 0.26670 0.27671 0.28030 0.29251 Alpha virt. eigenvalues -- 0.30355 0.30778 0.31283 0.32774 0.33349 Alpha virt. eigenvalues -- 0.34020 0.34693 0.35865 0.36819 0.36908 Alpha virt. eigenvalues -- 0.36997 0.37975 0.38280 0.38552 0.38627 Alpha virt. eigenvalues -- 0.39495 0.40090 0.40323 0.40843 0.41515 Alpha virt. eigenvalues -- 0.41835 0.42182 0.43264 0.43341 0.44035 Alpha virt. eigenvalues -- 0.44509 0.44980 0.45839 0.46361 0.47044 Alpha virt. eigenvalues -- 0.47760 0.48216 0.48698 0.48879 0.49324 Alpha virt. eigenvalues -- 0.49594 0.50285 0.50360 0.51689 0.52197 Alpha virt. eigenvalues -- 0.52767 0.52854 0.53647 0.54198 0.54425 Alpha virt. eigenvalues -- 0.55136 0.55418 0.55863 0.56515 0.56870 Alpha virt. eigenvalues -- 0.57157 0.58155 0.58518 0.58953 0.59524 Alpha virt. eigenvalues -- 0.60036 0.60992 0.61780 0.62515 0.63143 Alpha virt. eigenvalues -- 0.63384 0.63887 0.64144 0.64910 0.65780 Alpha virt. eigenvalues -- 0.66143 0.66567 0.67660 0.67939 0.68699 Alpha virt. eigenvalues -- 0.68742 0.69519 0.69801 0.70744 0.70769 Alpha virt. eigenvalues -- 0.71537 0.72065 0.72806 0.73004 0.73214 Alpha virt. eigenvalues -- 0.74172 0.74572 0.74745 0.74878 0.76535 Alpha virt. eigenvalues -- 0.77870 0.78164 0.79672 0.80811 0.81713 Alpha virt. eigenvalues -- 0.83104 0.83812 0.84927 0.86161 0.86941 Alpha virt. eigenvalues -- 0.87730 0.88679 0.90383 0.92039 0.93330 Alpha virt. eigenvalues -- 0.93680 0.94660 0.96255 0.97077 0.97193 Alpha virt. eigenvalues -- 0.98498 0.98796 1.00582 1.01156 1.01975 Alpha virt. eigenvalues -- 1.02767 1.03006 1.05021 1.05260 1.06026 Alpha virt. eigenvalues -- 1.06234 1.07008 1.07169 1.07962 1.09023 Alpha virt. eigenvalues -- 1.09276 1.10264 1.11266 1.11766 1.12156 Alpha virt. eigenvalues -- 1.12720 1.13721 1.15168 1.16259 1.17236 Alpha virt. eigenvalues -- 1.17528 1.19209 1.19540 1.20048 1.20812 Alpha virt. eigenvalues -- 1.21434 1.21694 1.22339 1.22794 1.24643 Alpha virt. eigenvalues -- 1.25030 1.26348 1.26741 1.28882 1.29394 Alpha virt. eigenvalues -- 1.30943 1.31947 1.32760 1.33568 1.35079 Alpha virt. eigenvalues -- 1.35914 1.36973 1.38077 1.40357 1.41035 Alpha virt. eigenvalues -- 1.41778 1.42299 1.44137 1.44816 1.47031 Alpha virt. eigenvalues -- 1.47519 1.48690 1.49413 1.50457 1.52037 Alpha virt. eigenvalues -- 1.53042 1.53335 1.54969 1.55558 1.57801 Alpha virt. eigenvalues -- 1.58640 1.59526 1.60061 1.61875 1.63616 Alpha virt. eigenvalues -- 1.64374 1.64680 1.66880 1.68120 1.70189 Alpha virt. eigenvalues -- 1.71160 1.72583 1.73546 1.75614 1.76477 Alpha virt. eigenvalues -- 1.77088 1.80475 1.80853 1.81795 1.83744 Alpha virt. eigenvalues -- 1.84207 1.85167 1.89094 1.91668 1.94535 Alpha virt. eigenvalues -- 1.95267 1.96035 2.00040 2.01258 2.02544 Alpha virt. eigenvalues -- 2.05794 2.06062 2.07889 2.11468 2.12394 Alpha virt. eigenvalues -- 2.12868 2.14273 2.15642 2.17671 2.21087 Alpha virt. eigenvalues -- 2.21554 2.22332 2.24842 2.28393 2.28721 Alpha virt. eigenvalues -- 2.34181 2.38311 2.39446 2.41552 2.45249 Alpha virt. eigenvalues -- 2.47508 2.47549 2.48603 2.49884 2.50449 Alpha virt. eigenvalues -- 2.51772 2.52209 2.52929 2.53598 2.54707 Alpha virt. eigenvalues -- 2.56229 2.58095 2.59367 2.61368 2.62494 Alpha virt. eigenvalues -- 2.63180 2.65064 2.65630 2.66656 2.68253 Alpha virt. eigenvalues -- 2.69009 2.70168 2.70665 2.70887 2.72245 Alpha virt. eigenvalues -- 2.73339 2.73706 2.76157 2.77876 2.78590 Alpha virt. eigenvalues -- 2.81098 2.82951 2.85504 2.86902 2.91517 Alpha virt. eigenvalues -- 2.93104 2.93201 2.95189 2.96327 2.96930 Alpha virt. eigenvalues -- 2.98002 2.98528 3.00123 3.00724 3.01182 Alpha virt. eigenvalues -- 3.02012 3.04096 3.05564 3.06370 3.08868 Alpha virt. eigenvalues -- 3.09676 3.10812 3.13534 3.14133 3.14270 Alpha virt. eigenvalues -- 3.15314 3.15744 3.17712 3.19235 3.19515 Alpha virt. eigenvalues -- 3.21200 3.22559 3.23045 3.23807 3.25322 Alpha virt. eigenvalues -- 3.26484 3.27046 3.28706 3.29010 3.29886 Alpha virt. eigenvalues -- 3.31032 3.31725 3.33187 3.33788 3.35319 Alpha virt. eigenvalues -- 3.36561 3.38359 3.38775 3.40324 3.41155 Alpha virt. eigenvalues -- 3.42320 3.44322 3.44623 3.45047 3.45427 Alpha virt. eigenvalues -- 3.46282 3.46504 3.47464 3.48233 3.48559 Alpha virt. eigenvalues -- 3.49556 3.50795 3.52186 3.53350 3.54034 Alpha virt. eigenvalues -- 3.56490 3.57929 3.61820 3.62156 3.62597 Alpha virt. eigenvalues -- 3.63653 3.64403 3.64918 3.66998 3.68785 Alpha virt. eigenvalues -- 3.70863 3.71364 3.73190 3.74433 3.75397 Alpha virt. eigenvalues -- 3.78170 3.78604 3.80045 3.80175 3.81784 Alpha virt. eigenvalues -- 3.82279 3.83996 3.85332 3.86159 3.87971 Alpha virt. eigenvalues -- 3.92404 3.95969 3.97895 3.98876 4.03302 Alpha virt. eigenvalues -- 4.05569 4.06592 4.14195 4.20288 4.21035 Alpha virt. eigenvalues -- 4.32296 4.39459 4.42243 4.42778 4.46841 Alpha virt. eigenvalues -- 4.54376 4.64106 4.64773 4.67471 4.70139 Alpha virt. eigenvalues -- 4.70733 4.72608 4.80238 4.87496 4.88885 Alpha virt. eigenvalues -- 4.90239 4.91647 4.93118 4.94058 4.95038 Alpha virt. eigenvalues -- 5.03786 5.09655 5.12754 5.14957 5.34170 Alpha virt. eigenvalues -- 5.34696 5.37541 5.37864 5.43037 5.56124 Alpha virt. eigenvalues -- 5.81334 5.88201 6.20395 6.60852 6.65263 Alpha virt. eigenvalues -- 6.69991 6.77874 6.80564 6.84209 6.85749 Alpha virt. eigenvalues -- 6.91304 6.91593 6.95567 7.05118 7.14508 Alpha virt. eigenvalues -- 7.17368 7.32475 7.40031 23.50945 23.59905 Alpha virt. eigenvalues -- 23.79669 23.85890 23.86759 23.88334 23.91516 Alpha virt. eigenvalues -- 23.93202 23.95668 23.97156 23.98981 24.01474 Alpha virt. eigenvalues -- 24.04658 24.09580 35.44579 35.49871 49.82387 Alpha virt. eigenvalues -- 49.92440 49.92704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892828 0.203346 -0.050957 0.045961 0.069629 -0.037082 2 O 0.203346 8.330528 0.510904 -0.672804 0.008678 -0.062245 3 C -0.050957 0.510904 7.039533 -0.839930 0.225709 -1.489629 4 C 0.045961 -0.672804 -0.839930 10.750517 -0.772328 0.086789 5 C 0.069629 0.008678 0.225709 -0.772328 8.979601 0.419416 6 C -0.037082 -0.062245 -1.489629 0.086789 0.419416 9.875708 7 C 0.000273 0.080434 1.152055 -2.712772 -2.628395 -2.656754 8 C -0.179845 0.100212 -0.343597 -0.337815 -0.530405 0.322226 9 H 0.002451 -0.005609 -0.128312 -0.000063 0.000694 0.060913 10 H 0.000677 -0.000374 -0.004525 -0.013998 0.009229 -0.072228 11 N 0.000358 0.001617 0.015846 0.070617 -0.068331 -0.120076 12 C -0.007116 -0.000973 -0.275581 0.248898 -0.280030 -0.807843 13 C 0.000762 -0.000290 0.022843 -0.027954 0.095424 0.437101 14 C 0.000446 0.000003 0.042674 -0.047904 0.468447 0.661192 15 C 0.000024 0.000002 -0.000091 0.024051 0.211849 0.004263 16 C -0.000003 0.000000 0.000262 -0.005841 -0.033588 -0.014324 17 C -0.000079 -0.000003 -0.003629 0.010859 -0.065586 -0.195957 18 C -0.000968 -0.000047 -0.054183 0.023627 -0.831836 -0.816164 19 H -0.000002 -0.000000 -0.000117 -0.000422 0.000563 -0.010591 20 H 0.000000 0.000000 -0.000001 0.000004 0.000004 0.000405 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000013 -0.000048 22 H 0.000000 0.000000 0.000000 -0.000003 0.000061 -0.000069 23 N 0.000009 -0.000001 0.002057 -0.003703 0.008754 0.042219 24 O -0.000000 0.000000 -0.000037 0.000405 0.004417 -0.005361 25 O 0.000005 0.000000 0.001698 -0.008683 -0.036020 0.009747 26 H 0.000022 -0.000001 0.002819 0.018997 0.036372 -0.005133 27 H -0.000066 0.000003 -0.007974 0.016266 0.014205 -0.053531 28 H -0.000079 -0.000560 -0.005122 -0.028638 0.447923 -0.070346 29 H -0.001397 0.008838 -0.059971 0.438983 -0.088433 0.030378 30 H 0.411929 -0.043005 0.016200 -0.000733 0.000815 -0.000733 31 H 0.405185 -0.027230 -0.040201 0.007960 -0.005502 0.001275 32 H 0.408211 -0.026738 -0.041528 0.003137 -0.001921 0.000439 7 8 9 10 11 12 1 C 0.000273 -0.179845 0.002451 0.000677 0.000358 -0.007116 2 O 0.080434 0.100212 -0.005609 -0.000374 0.001617 -0.000973 3 C 1.152055 -0.343597 -0.128312 -0.004525 0.015846 -0.275581 4 C -2.712772 -0.337815 -0.000063 -0.013998 0.070617 0.248898 5 C -2.628395 -0.530405 0.000694 0.009229 -0.068331 -0.280030 6 C -2.656754 0.322226 0.060913 -0.072228 -0.120076 -0.807843 7 C 14.708557 -1.477835 -0.069832 0.418739 0.038292 -0.188315 8 C -1.477835 7.698737 0.489872 -0.010053 0.104362 0.072262 9 H -0.069832 0.489872 0.539434 -0.006131 -0.000824 0.000227 10 H 0.418739 -0.010053 -0.006131 0.554603 0.000803 0.012624 11 N 0.038292 0.104362 -0.000824 0.000803 6.485907 0.195769 12 C -0.188315 0.072262 0.000227 0.012624 0.195769 8.570768 13 C -0.229711 -0.087795 -0.000026 -0.007993 -0.257185 0.091022 14 C -0.450366 -0.019191 0.000030 -0.003881 0.118848 -3.217717 15 C -0.197720 0.002846 0.000004 -0.000108 0.065186 -0.774290 16 C 0.036786 0.001179 -0.000001 0.000019 0.013907 -0.006836 17 C 0.130648 0.005623 0.000006 0.000409 0.013732 0.264556 18 C 0.829988 0.058792 -0.000063 0.002746 0.072979 1.350516 19 H 0.000511 -0.000871 0.000000 -0.000004 0.001999 0.032463 20 H -0.000117 0.000008 0.000000 0.000000 -0.000250 0.004052 21 H -0.000006 0.000000 -0.000000 0.000000 -0.000000 0.001494 22 H -0.000049 -0.000000 0.000000 0.000000 0.000031 0.003048 23 N 0.000185 -0.003013 0.000000 0.000037 -0.017062 -0.067449 24 O -0.002312 0.000015 -0.000000 0.000000 -0.000017 0.074372 25 O 0.023950 0.002063 -0.000000 -0.000004 0.007809 0.164849 26 H -0.025656 -0.002767 0.000001 0.000074 -0.049430 0.454573 27 H -0.027802 -0.000136 -0.000058 0.013668 0.344086 0.044599 28 H -0.014783 -0.001386 0.000090 -0.000434 -0.013104 0.028634 29 H -0.012483 0.039598 -0.000295 0.000082 -0.000389 0.001451 30 H -0.000084 -0.008183 0.000149 -0.000002 0.000002 -0.000003 31 H 0.013407 0.019704 -0.000806 0.000039 0.000003 0.000037 32 H 0.015366 0.018309 -0.000667 0.000037 -0.000001 -0.000040 13 14 15 16 17 18 1 C 0.000762 0.000446 0.000024 -0.000003 -0.000079 -0.000968 2 O -0.000290 0.000003 0.000002 0.000000 -0.000003 -0.000047 3 C 0.022843 0.042674 -0.000091 0.000262 -0.003629 -0.054183 4 C -0.027954 -0.047904 0.024051 -0.005841 0.010859 0.023627 5 C 0.095424 0.468447 0.211849 -0.033588 -0.065586 -0.831836 6 C 0.437101 0.661192 0.004263 -0.014324 -0.195957 -0.816164 7 C -0.229711 -0.450366 -0.197720 0.036786 0.130648 0.829988 8 C -0.087795 -0.019191 0.002846 0.001179 0.005623 0.058792 9 H -0.000026 0.000030 0.000004 -0.000001 0.000006 -0.000063 10 H -0.007993 -0.003881 -0.000108 0.000019 0.000409 0.002746 11 N -0.257185 0.118848 0.065186 0.013907 0.013732 0.072979 12 C 0.091022 -3.217717 -0.774290 -0.006836 0.264556 1.350516 13 C 13.734707 -0.981136 -2.168840 -1.297883 -0.962442 -3.162975 14 C -0.981136 17.149216 0.089974 -0.853526 -0.107516 -6.073237 15 C -2.168840 0.089974 9.145764 0.449305 -0.670684 -0.347410 16 C -1.297883 -0.853526 0.449305 6.488922 0.427055 0.402505 17 C -0.962442 -0.107516 -0.670684 0.427055 6.846541 0.167078 18 C -3.162975 -6.073237 -0.347410 0.402505 0.167078 14.508064 19 H -0.118631 -0.044491 -0.002688 0.018844 -0.006397 0.469634 20 H 0.023975 -0.001908 0.007348 -0.039081 0.387182 -0.033533 21 H 0.019444 -0.001157 -0.031180 0.411613 -0.053915 0.002870 22 H 0.011685 -0.074965 0.430991 -0.025807 0.006404 0.005243 23 N -0.252988 0.002307 0.147682 -0.025886 0.027589 -0.071836 24 O 0.095262 -0.244899 -0.008256 0.128488 0.013763 -0.076068 25 O 0.028442 -0.166340 -0.060368 0.012055 -0.031482 0.155647 26 H -0.006619 -0.085669 -0.001536 -0.000456 -0.002729 -0.007006 27 H -0.034580 -0.058313 -0.001891 -0.000754 0.005101 0.062227 28 H -0.003587 0.001974 0.000347 0.000030 -0.000445 -0.002099 29 H -0.000046 0.000050 0.000007 -0.000000 -0.000004 -0.000098 30 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H -0.000014 -0.000002 -0.000000 0.000000 0.000001 0.000012 32 H 0.000017 0.000003 0.000000 -0.000000 -0.000000 -0.000009 19 20 21 22 23 24 1 C -0.000002 0.000000 -0.000000 0.000000 0.000009 -0.000000 2 O -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 3 C -0.000117 -0.000001 -0.000000 0.000000 0.002057 -0.000037 4 C -0.000422 0.000004 0.000001 -0.000003 -0.003703 0.000405 5 C 0.000563 0.000004 0.000013 0.000061 0.008754 0.004417 6 C -0.010591 0.000405 -0.000048 -0.000069 0.042219 -0.005361 7 C 0.000511 -0.000117 -0.000006 -0.000049 0.000185 -0.002312 8 C -0.000871 0.000008 0.000000 -0.000000 -0.003013 0.000015 9 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000004 0.000000 0.000000 0.000000 0.000037 0.000000 11 N 0.001999 -0.000250 -0.000000 0.000031 -0.017062 -0.000017 12 C 0.032463 0.004052 0.001494 0.003048 -0.067449 0.074372 13 C -0.118631 0.023975 0.019444 0.011685 -0.252988 0.095262 14 C -0.044491 -0.001908 -0.001157 -0.074965 0.002307 -0.244899 15 C -0.002688 0.007348 -0.031180 0.430991 0.147682 -0.008256 16 C 0.018844 -0.039081 0.411613 -0.025807 -0.025886 0.128488 17 C -0.006397 0.387182 -0.053915 0.006404 0.027589 0.013763 18 C 0.469634 -0.033533 0.002870 0.005243 -0.071836 -0.076068 19 H 0.535051 -0.004239 -0.000322 0.000069 0.000073 0.000083 20 H -0.004239 0.529373 -0.004607 -0.000209 0.000308 -0.000004 21 H -0.000322 -0.004607 0.525673 -0.004390 -0.000193 0.000112 22 H 0.000069 -0.000209 -0.004390 0.484066 -0.013130 0.011844 23 N 0.000073 0.000308 -0.000193 -0.013130 6.614705 0.362876 24 O 0.000083 -0.000004 0.000112 0.011844 0.362876 7.758690 25 O -0.000074 0.000000 0.000007 -0.000361 0.159749 -0.043572 26 H -0.000144 0.000018 -0.000002 -0.000004 0.019227 -0.000631 27 H 0.001981 0.000078 -0.000003 0.000000 0.001669 0.000035 28 H 0.000024 -0.000000 0.000000 0.000000 0.000406 0.000018 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000005 0.000022 -0.000066 -0.000079 -0.001397 0.411929 2 O 0.000000 -0.000001 0.000003 -0.000560 0.008838 -0.043005 3 C 0.001698 0.002819 -0.007974 -0.005122 -0.059971 0.016200 4 C -0.008683 0.018997 0.016266 -0.028638 0.438983 -0.000733 5 C -0.036020 0.036372 0.014205 0.447923 -0.088433 0.000815 6 C 0.009747 -0.005133 -0.053531 -0.070346 0.030378 -0.000733 7 C 0.023950 -0.025656 -0.027802 -0.014783 -0.012483 -0.000084 8 C 0.002063 -0.002767 -0.000136 -0.001386 0.039598 -0.008183 9 H -0.000000 0.000001 -0.000058 0.000090 -0.000295 0.000149 10 H -0.000004 0.000074 0.013668 -0.000434 0.000082 -0.000002 11 N 0.007809 -0.049430 0.344086 -0.013104 -0.000389 0.000002 12 C 0.164849 0.454573 0.044599 0.028634 0.001451 -0.000003 13 C 0.028442 -0.006619 -0.034580 -0.003587 -0.000046 -0.000001 14 C -0.166340 -0.085669 -0.058313 0.001974 0.000050 -0.000000 15 C -0.060368 -0.001536 -0.001891 0.000347 0.000007 -0.000000 16 C 0.012055 -0.000456 -0.000754 0.000030 -0.000000 0.000000 17 C -0.031482 -0.002729 0.005101 -0.000445 -0.000004 0.000000 18 C 0.155647 -0.007006 0.062227 -0.002099 -0.000098 0.000000 19 H -0.000074 -0.000144 0.001981 0.000024 -0.000000 -0.000000 20 H 0.000000 0.000018 0.000078 -0.000000 0.000000 0.000000 21 H 0.000007 -0.000002 -0.000003 0.000000 -0.000000 0.000000 22 H -0.000361 -0.000004 0.000000 0.000000 0.000000 0.000000 23 N 0.159749 0.019227 0.001669 0.000406 -0.000002 -0.000000 24 O -0.043572 -0.000631 0.000035 0.000018 0.000000 0.000000 25 O 7.992346 -0.014720 -0.001792 -0.000806 0.000002 -0.000000 26 H -0.014720 0.481595 0.006511 0.005111 0.000033 -0.000000 27 H -0.001792 0.006511 0.413532 -0.000451 0.000024 -0.000000 28 H -0.000806 0.005111 -0.000451 0.559132 -0.005986 -0.000000 29 H 0.000002 0.000033 0.000024 -0.005986 0.521170 -0.000040 30 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000040 0.502287 31 H 0.000000 -0.000000 0.000001 -0.000002 0.000084 -0.022830 32 H -0.000000 0.000000 -0.000000 -0.000002 0.000090 -0.022631 31 32 1 C 0.405185 0.408211 2 O -0.027230 -0.026738 3 C -0.040201 -0.041528 4 C 0.007960 0.003137 5 C -0.005502 -0.001921 6 C 0.001275 0.000439 7 C 0.013407 0.015366 8 C 0.019704 0.018309 9 H -0.000806 -0.000667 10 H 0.000039 0.000037 11 N 0.000003 -0.000001 12 C 0.000037 -0.000040 13 C -0.000014 0.000017 14 C -0.000002 0.000003 15 C -0.000000 0.000000 16 C 0.000000 -0.000000 17 C 0.000001 -0.000000 18 C 0.000012 -0.000009 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 -0.000000 23 N -0.000000 0.000000 24 O 0.000000 -0.000000 25 O 0.000000 -0.000000 26 H -0.000000 0.000000 27 H 0.000001 -0.000000 28 H -0.000002 -0.000002 29 H 0.000084 0.000090 30 H -0.022830 -0.022631 31 H 0.540039 -0.043073 32 H -0.043073 0.538152 Mulliken charges: 1 1 C -0.164522 2 O -0.404686 3 C 0.312787 4 C -0.273480 5 C 0.340574 6 C 0.466042 7 C -0.754199 8 C 0.067085 9 H 0.118815 10 H 0.105948 11 N -0.025486 12 C 0.009979 13 C 1.040012 14 C -0.102945 15 C -0.314581 16 C -0.086983 17 C -0.205678 18 C -0.634398 19 H 0.127697 20 H 0.131193 21 H 0.134596 22 H 0.165544 23 N 0.065411 24 O -0.069222 25 O -0.194145 26 H 0.177152 27 H 0.263364 28 H 0.104144 29 H 0.128355 30 H 0.166863 31 H 0.151914 32 H 0.152849 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307103 2 O -0.404686 3 C 0.312787 4 C -0.145126 5 C 0.444718 6 C 0.466042 7 C -0.648250 8 C 0.185900 11 N 0.237878 12 C 0.187131 13 C 1.040012 14 C -0.102945 15 C -0.149037 16 C 0.047613 17 C -0.074485 18 C -0.506701 23 N 0.065411 24 O -0.069222 25 O -0.194145 APT charges: 1 1 C 0.595293 2 O -1.219979 3 C 1.012790 4 C -0.350934 5 C 0.188482 6 C -0.427634 7 C 0.329795 8 C -0.352527 9 H 0.075348 10 H 0.062704 11 N 0.281525 12 C 0.416381 13 C -0.064134 14 C 0.027405 15 C -0.114504 16 C -0.023040 17 C 0.039891 18 C -0.109969 19 H 0.060642 20 H 0.074277 21 H 0.083784 22 H 0.124543 23 N 1.233267 24 O -0.655956 25 O -0.723431 26 H 0.073595 27 H 0.209120 28 H 0.071288 29 H 0.084808 30 H 0.029032 31 H -0.016325 32 H -0.015538 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.592461 2 O -1.219979 3 C 1.012790 4 C -0.266126 5 C 0.259770 6 C -0.427634 7 C 0.392499 8 C -0.277179 11 N 0.490645 12 C 0.489976 13 C -0.064134 14 C 0.027405 15 C 0.010040 16 C 0.060745 17 C 0.114168 18 C -0.049327 23 N 1.233267 24 O -0.655956 25 O -0.723431 Electronic spatial extent (au): = 7692.2964 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0511 Y= -6.5412 Z= 0.0353 Tot= 6.6252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5045 YY= -99.9810 ZZ= -104.6084 XY= -12.4004 XZ= -7.3468 YZ= -6.7539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.8601 YY= -23.6164 ZZ= -28.2438 XY= -12.4004 XZ= -7.3468 YZ= -6.7539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -125.8244 YYY= -36.4113 ZZZ= 4.9016 XYY= 5.6472 XXY= -91.9385 XXZ= 41.9801 XZZ= -12.6922 YZZ= 10.8249 YYZ= -6.9366 XYZ= 14.2317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5460.1895 YYYY= -1143.1582 ZZZZ= -282.3183 XXXY= -137.5803 XXXZ= -210.9965 YYYX= -125.4309 YYYZ= -9.7098 ZZZX= 12.6784 ZZZY= -10.3045 XXYY= -1539.8543 XXZZ= -1480.6440 YYZZ= -232.7121 XXYZ= -32.2756 YYXZ= -22.5626 ZZXY= 27.7713 N-N= 1.303098364638D+03 E-N=-4.631122113224D+03 KE= 8.729933988217D+02 Exact polarizability: 423.921 -12.283 180.353 -5.866 -8.548 115.324 Approx polarizability: 628.563 -13.110 310.562 -9.528 -21.257 194.371 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1610 -0.5338 -0.0005 -0.0003 0.0005 1.8009 Low frequencies --- 17.7509 34.7805 41.6154 Diagonal vibrational polarizability: 140.5484180 54.1195461 20.1829233 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 -- 17.7401 34.7794 41.6154 Red. masses -- 3.8413 5.9945 7.3060 Frc consts -- 0.0007 0.0043 0.0075 IR Inten -- 0.7390 1.1888 0.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.11 -0.05 -0.14 -0.16 -0.01 0.18 -0.02 2 8 -0.01 0.01 0.03 -0.04 -0.12 -0.13 0.04 0.12 -0.01 3 6 -0.01 0.01 0.02 -0.03 -0.05 -0.04 0.02 0.03 -0.02 4 6 0.00 0.15 0.17 -0.03 -0.07 -0.05 0.06 -0.00 -0.00 5 6 0.01 0.17 0.17 -0.02 -0.02 0.02 0.05 -0.08 0.00 6 6 -0.00 0.03 0.03 -0.02 0.06 0.10 -0.01 -0.13 -0.02 7 6 -0.01 -0.10 -0.11 -0.02 0.09 0.13 -0.06 -0.11 -0.06 8 6 -0.02 -0.11 -0.11 -0.03 0.04 0.06 -0.05 -0.03 -0.06 9 1 -0.02 -0.22 -0.22 -0.03 0.06 0.08 -0.09 -0.02 -0.09 10 1 -0.02 -0.20 -0.22 -0.02 0.15 0.20 -0.11 -0.15 -0.08 11 7 -0.01 0.02 0.01 -0.02 0.08 0.13 -0.02 -0.16 0.01 12 6 0.00 0.01 0.01 -0.02 0.10 0.16 -0.01 -0.07 0.15 13 6 -0.00 -0.00 0.02 -0.03 0.06 0.07 -0.00 -0.03 0.09 14 6 0.01 -0.01 -0.02 0.03 0.01 -0.01 -0.02 0.02 0.01 15 6 0.00 -0.02 -0.00 0.01 -0.05 -0.13 0.01 0.08 -0.09 16 6 -0.01 -0.03 0.05 -0.06 -0.06 -0.16 0.05 0.08 -0.08 17 6 -0.03 -0.02 0.09 -0.11 -0.01 -0.08 0.08 0.03 0.00 18 6 -0.02 -0.01 0.07 -0.09 0.05 0.03 0.05 -0.02 0.08 19 1 -0.03 -0.01 0.10 -0.14 0.09 0.08 0.07 -0.06 0.12 20 1 -0.04 -0.03 0.13 -0.17 -0.01 -0.12 0.11 0.04 0.00 21 1 -0.02 -0.04 0.07 -0.07 -0.10 -0.25 0.08 0.12 -0.15 22 1 0.01 -0.02 -0.03 0.06 -0.09 -0.19 -0.00 0.11 -0.16 23 7 0.03 0.01 -0.08 0.12 0.02 0.02 -0.05 0.02 0.01 24 8 0.04 -0.00 -0.13 0.16 -0.03 -0.08 -0.09 0.09 -0.33 25 8 0.04 0.03 -0.07 0.16 0.07 0.15 -0.01 -0.06 0.35 26 1 0.01 0.00 -0.00 -0.02 0.16 0.24 -0.02 0.04 0.32 27 1 -0.01 0.02 0.01 -0.02 0.04 0.08 -0.05 -0.26 -0.11 28 1 0.01 0.29 0.30 -0.02 -0.05 -0.01 0.08 -0.11 0.01 29 1 0.01 0.26 0.29 -0.03 -0.14 -0.13 0.11 0.04 0.01 30 1 -0.02 -0.10 -0.07 -0.06 -0.22 -0.25 0.02 0.26 -0.00 31 1 0.01 -0.09 -0.28 0.04 -0.15 -0.09 -0.10 0.19 -0.06 32 1 -0.06 -0.30 -0.08 -0.13 -0.06 -0.16 0.01 0.13 -0.02 4 5 6 A A A Frequencies -- 57.2977 78.6593 113.5007 Red. masses -- 5.4241 6.2454 3.6505 Frc consts -- 0.0105 0.0228 0.0277 IR Inten -- 2.9506 1.0877 6.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.21 0.04 -0.18 -0.03 0.04 0.11 0.20 2 8 -0.03 -0.02 0.10 -0.01 -0.06 0.02 -0.03 -0.14 -0.12 3 6 -0.03 -0.05 -0.01 0.02 0.03 0.03 -0.01 -0.08 -0.10 4 6 -0.07 -0.05 -0.06 -0.03 0.05 -0.00 -0.02 0.00 -0.03 5 6 -0.07 -0.05 -0.13 -0.02 0.09 -0.03 -0.00 0.11 0.04 6 6 -0.02 -0.05 -0.15 0.03 0.13 -0.02 0.01 0.10 0.03 7 6 0.01 -0.08 -0.14 0.08 0.15 0.05 0.02 0.01 -0.06 8 6 0.01 -0.08 -0.07 0.07 0.11 0.08 0.01 -0.09 -0.12 9 1 0.04 -0.10 -0.05 0.11 0.12 0.14 0.02 -0.16 -0.19 10 1 0.05 -0.10 -0.17 0.12 0.19 0.08 0.03 -0.01 -0.08 11 7 -0.02 -0.01 -0.16 0.03 0.11 -0.08 0.02 0.14 0.08 12 6 -0.01 0.10 -0.00 0.04 0.04 -0.14 0.03 0.03 -0.02 13 6 -0.02 0.08 -0.01 0.02 -0.02 -0.11 0.01 -0.01 0.02 14 6 0.01 0.03 0.04 0.00 -0.04 0.02 0.02 -0.02 -0.02 15 6 -0.02 -0.04 0.11 -0.01 -0.05 0.15 0.03 -0.01 -0.07 16 6 -0.08 -0.06 0.14 -0.02 -0.05 0.16 0.01 -0.02 -0.05 17 6 -0.10 -0.00 0.06 -0.01 -0.03 0.00 -0.01 -0.02 0.04 18 6 -0.07 0.07 -0.02 0.01 -0.01 -0.13 -0.01 -0.01 0.07 19 1 -0.08 0.11 -0.08 0.02 0.01 -0.24 -0.03 -0.01 0.12 20 1 -0.15 -0.01 0.06 -0.00 -0.03 -0.01 -0.02 -0.02 0.08 21 1 -0.10 -0.11 0.20 -0.03 -0.08 0.28 0.01 -0.02 -0.08 22 1 0.01 -0.08 0.15 -0.02 -0.06 0.25 0.04 -0.01 -0.11 23 7 0.11 0.05 0.02 -0.05 -0.06 0.01 -0.02 -0.03 0.01 24 8 0.16 -0.01 -0.08 -0.11 0.03 -0.23 -0.05 0.01 0.00 25 8 0.15 0.13 0.09 -0.05 -0.16 0.24 -0.03 -0.09 0.06 26 1 0.00 0.22 0.18 0.06 0.01 -0.20 0.05 -0.07 -0.19 27 1 -0.01 -0.11 -0.29 0.04 0.13 -0.05 0.01 0.22 0.19 28 1 -0.09 -0.05 -0.16 -0.05 0.09 -0.07 -0.01 0.21 0.14 29 1 -0.11 -0.05 -0.03 -0.07 0.01 -0.02 -0.03 0.02 -0.01 30 1 0.00 0.07 0.31 -0.00 -0.30 -0.09 0.03 0.17 0.30 31 1 -0.06 0.02 0.21 0.18 -0.18 -0.02 -0.14 0.07 0.40 32 1 0.15 0.02 0.19 -0.04 -0.15 -0.02 0.27 0.29 0.14 7 8 9 A A A Frequencies -- 129.6251 172.7678 182.8271 Red. masses -- 4.4822 4.7734 2.9083 Frc consts -- 0.0444 0.0839 0.0573 IR Inten -- 2.8015 1.0533 1.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.01 -0.13 0.01 0.05 0.01 0.06 -0.01 2 8 -0.03 0.05 0.12 -0.15 -0.09 -0.07 0.03 -0.09 -0.11 3 6 -0.02 0.05 0.02 -0.13 0.02 0.01 0.03 -0.00 0.03 4 6 -0.06 0.03 -0.05 -0.12 0.07 0.04 0.05 0.05 0.09 5 6 -0.05 0.01 -0.12 -0.11 0.08 0.02 0.03 0.02 0.08 6 6 -0.01 0.03 -0.12 -0.07 0.04 -0.04 0.01 -0.05 0.01 7 6 0.02 0.06 -0.06 -0.08 0.07 -0.01 0.02 -0.02 0.04 8 6 0.02 0.06 0.01 -0.08 0.07 0.04 0.02 0.02 0.07 9 1 0.05 0.08 0.06 -0.05 0.07 0.07 0.01 0.05 0.09 10 1 0.05 0.07 -0.06 -0.07 0.06 -0.02 0.01 -0.04 0.02 11 7 -0.02 0.02 -0.10 -0.06 -0.06 -0.09 0.01 -0.10 -0.10 12 6 0.02 -0.00 -0.05 0.02 -0.09 0.00 -0.03 -0.01 -0.05 13 6 0.01 -0.02 0.04 0.05 -0.07 0.05 -0.02 0.02 -0.11 14 6 0.02 0.00 -0.09 0.04 -0.03 0.06 -0.03 0.03 -0.13 15 6 0.04 0.03 -0.22 0.07 0.03 0.07 -0.03 0.02 -0.09 16 6 0.04 0.02 -0.10 0.16 0.06 0.00 -0.05 0.00 0.05 17 6 0.01 -0.03 0.19 0.20 0.02 -0.05 -0.05 -0.01 0.11 18 6 0.00 -0.04 0.23 0.16 -0.05 -0.00 -0.03 0.01 -0.01 19 1 -0.01 -0.08 0.37 0.21 -0.11 -0.02 -0.03 0.00 -0.00 20 1 -0.00 -0.05 0.35 0.26 0.04 -0.12 -0.06 -0.03 0.24 21 1 0.05 0.03 -0.19 0.18 0.12 -0.02 -0.05 -0.00 0.13 22 1 0.05 0.06 -0.36 0.02 0.08 0.09 -0.03 0.02 -0.11 23 7 0.01 -0.02 0.03 0.06 -0.02 0.01 -0.01 0.02 -0.01 24 8 -0.01 -0.01 0.12 0.09 -0.05 -0.03 0.01 -0.00 0.07 25 8 0.00 -0.07 0.09 0.08 0.02 -0.02 0.01 0.02 0.06 26 1 0.08 -0.01 -0.08 0.08 -0.04 0.07 -0.06 0.09 0.11 27 1 -0.06 0.03 -0.08 -0.13 -0.12 -0.14 0.04 -0.18 -0.22 28 1 -0.08 -0.01 -0.18 -0.13 0.12 0.03 0.04 0.03 0.10 29 1 -0.09 0.01 -0.04 -0.13 0.08 0.06 0.05 0.08 0.12 30 1 -0.02 -0.20 0.04 -0.16 -0.16 -0.13 -0.00 -0.17 -0.32 31 1 0.13 -0.11 -0.13 -0.02 -0.06 0.34 0.17 -0.03 0.40 32 1 -0.04 -0.26 0.03 -0.21 0.32 0.02 -0.16 0.49 -0.05 10 11 12 A A A Frequencies -- 201.7194 228.2009 260.4432 Red. masses -- 2.9004 1.5800 3.8005 Frc consts -- 0.0695 0.0485 0.1519 IR Inten -- 1.8899 0.7303 1.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 0.09 0.07 -0.04 0.04 0.13 -0.11 0.09 2 8 0.03 -0.03 -0.03 -0.00 -0.06 -0.07 -0.04 0.10 0.04 3 6 0.05 0.06 -0.03 0.01 0.02 -0.03 -0.03 0.06 -0.10 4 6 0.05 0.08 -0.01 0.02 0.04 0.00 0.01 -0.00 -0.10 5 6 0.04 0.04 -0.03 0.02 0.03 0.02 0.01 -0.03 0.02 6 6 0.01 -0.00 -0.06 -0.01 0.01 0.01 -0.04 0.01 0.10 7 6 0.01 0.02 -0.05 -0.01 0.05 0.04 -0.11 -0.01 0.00 8 6 0.03 0.07 -0.02 -0.00 0.06 0.02 -0.09 0.01 -0.13 9 1 0.03 0.10 -0.00 -0.01 0.06 0.01 -0.13 0.01 -0.17 10 1 0.01 0.01 -0.06 -0.02 0.06 0.06 -0.18 -0.02 0.02 11 7 -0.02 -0.05 -0.02 -0.02 -0.07 -0.04 -0.03 0.00 0.15 12 6 -0.01 -0.02 0.08 -0.02 -0.03 0.02 -0.05 -0.04 0.05 13 6 -0.03 -0.03 0.13 -0.02 -0.02 -0.02 -0.01 -0.01 -0.11 14 6 -0.05 -0.02 0.12 -0.03 0.00 -0.02 -0.02 0.01 -0.14 15 6 -0.04 -0.02 0.05 -0.03 0.01 -0.01 -0.01 0.04 -0.05 16 6 -0.04 -0.00 -0.08 -0.01 0.02 0.01 0.02 0.03 0.12 17 6 -0.04 -0.01 -0.07 0.01 -0.00 0.01 0.05 0.02 0.04 18 6 -0.05 -0.02 0.06 0.01 -0.02 -0.01 0.05 -0.01 -0.12 19 1 -0.06 -0.01 0.07 0.02 -0.04 -0.01 0.08 -0.03 -0.14 20 1 -0.03 0.01 -0.18 0.03 -0.00 0.03 0.08 0.01 0.12 21 1 -0.03 0.01 -0.20 0.00 0.04 0.03 0.02 0.04 0.30 22 1 -0.03 -0.03 0.03 -0.04 0.03 -0.01 -0.04 0.07 -0.03 23 7 -0.05 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.03 24 8 -0.04 -0.01 -0.04 0.01 -0.02 0.01 0.05 -0.04 0.03 25 8 -0.05 0.05 -0.07 0.00 0.04 0.01 0.04 0.00 0.05 26 1 0.02 0.02 0.14 -0.02 0.04 0.13 -0.10 -0.04 0.07 27 1 -0.07 -0.09 -0.06 -0.04 -0.14 -0.12 -0.03 0.00 0.15 28 1 0.06 0.03 -0.01 0.03 0.01 0.02 0.06 -0.07 0.03 29 1 0.06 0.10 0.00 0.03 0.04 -0.00 0.09 -0.01 -0.16 30 1 0.06 -0.45 -0.10 0.08 0.29 0.49 0.01 -0.42 0.04 31 1 0.47 -0.17 0.38 -0.26 0.03 -0.31 0.44 -0.13 0.20 32 1 0.06 0.24 0.05 0.44 -0.43 0.03 0.08 0.04 0.08 13 14 15 A A A Frequencies -- 304.7195 347.8038 377.6482 Red. masses -- 6.2641 2.8796 7.8919 Frc consts -- 0.3427 0.2052 0.6631 IR Inten -- 24.5552 0.6408 5.9762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 -0.06 0.03 -0.02 -0.04 -0.01 0.02 2 8 0.09 0.02 0.06 0.03 -0.00 0.07 -0.04 0.08 0.08 3 6 0.06 -0.08 0.01 0.02 -0.06 -0.01 -0.05 -0.06 -0.11 4 6 0.01 -0.06 -0.04 -0.02 -0.05 -0.06 -0.01 -0.11 -0.13 5 6 0.01 0.05 -0.01 0.01 0.10 -0.02 0.02 0.09 0.13 6 6 0.01 0.09 0.03 0.04 0.14 0.02 0.04 0.11 0.14 7 6 0.07 0.01 0.02 0.08 0.07 -0.02 -0.00 0.07 0.06 8 6 0.06 -0.09 -0.01 0.06 -0.06 -0.03 -0.02 -0.02 -0.08 9 1 0.07 -0.12 -0.02 0.09 -0.10 -0.03 -0.02 -0.02 -0.07 10 1 0.14 0.03 0.00 0.14 0.09 -0.04 -0.04 0.07 0.08 11 7 -0.03 0.09 0.01 -0.01 -0.03 -0.02 0.04 -0.12 -0.09 12 6 -0.03 -0.09 -0.19 0.03 0.07 0.23 0.06 -0.19 -0.13 13 6 -0.09 -0.12 -0.03 -0.00 -0.04 0.01 0.08 -0.08 -0.04 14 6 -0.20 -0.03 0.03 -0.02 -0.03 -0.04 0.04 0.04 0.01 15 6 -0.17 0.08 0.03 -0.01 0.01 -0.06 -0.01 -0.13 0.02 16 6 -0.02 0.14 -0.06 0.00 0.00 0.06 -0.05 -0.17 -0.08 17 6 0.07 0.02 0.01 0.02 -0.02 0.02 -0.01 -0.22 -0.03 18 6 0.01 -0.12 0.06 0.02 -0.04 -0.07 0.03 -0.12 0.03 19 1 0.06 -0.20 0.09 0.04 -0.05 -0.12 -0.04 -0.06 0.07 20 1 0.18 0.04 -0.00 0.05 -0.02 0.05 -0.03 -0.22 -0.03 21 1 0.04 0.26 -0.15 0.00 0.01 0.15 -0.03 -0.14 -0.14 22 1 -0.24 0.16 0.06 -0.01 0.04 -0.12 0.07 -0.24 0.06 23 7 -0.08 -0.01 0.03 -0.05 -0.03 -0.03 0.01 0.22 0.04 24 8 0.11 -0.24 -0.04 -0.05 -0.05 0.01 -0.06 0.31 0.04 25 8 0.02 0.25 0.12 -0.04 0.01 -0.04 0.01 0.20 0.05 26 1 0.04 -0.15 -0.32 0.06 0.29 0.57 0.08 -0.14 -0.06 27 1 -0.01 0.20 0.15 -0.11 -0.28 -0.33 -0.01 -0.17 -0.14 28 1 0.00 0.08 0.01 -0.02 0.10 -0.05 0.03 0.17 0.21 29 1 -0.06 -0.10 -0.04 -0.09 -0.13 -0.11 0.02 -0.17 -0.22 30 1 0.05 0.04 -0.18 -0.02 0.05 -0.13 -0.06 -0.09 -0.04 31 1 0.03 0.04 -0.01 -0.07 0.02 0.00 0.06 -0.01 0.02 32 1 -0.13 0.09 -0.03 -0.17 0.04 -0.00 -0.11 -0.00 0.03 16 17 18 A A A Frequencies -- 396.1570 423.2249 434.8034 Red. masses -- 4.8698 2.9643 3.8864 Frc consts -- 0.4503 0.3128 0.4329 IR Inten -- 1.2808 1.2339 0.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 2 8 -0.03 -0.10 -0.02 0.01 -0.01 -0.00 -0.03 0.03 -0.02 3 6 0.01 0.07 0.08 0.01 0.01 0.02 -0.03 0.01 -0.02 4 6 0.01 0.13 0.11 -0.02 -0.12 -0.13 0.00 -0.00 0.01 5 6 0.01 -0.07 -0.18 0.02 0.12 0.11 -0.00 -0.05 0.04 6 6 0.03 -0.05 -0.15 -0.00 -0.02 -0.04 0.01 -0.03 0.04 7 6 0.04 0.02 -0.10 -0.01 -0.14 -0.17 -0.02 -0.02 0.04 8 6 0.05 0.03 -0.00 0.03 0.16 0.17 -0.03 0.00 -0.02 9 1 0.08 -0.02 -0.02 0.05 0.30 0.33 -0.04 0.01 -0.03 10 1 0.07 0.03 -0.10 -0.02 -0.32 -0.37 -0.07 -0.01 0.08 11 7 0.02 0.05 0.20 -0.01 0.01 0.05 0.04 0.03 -0.05 12 6 0.04 -0.09 0.09 -0.00 -0.02 0.01 0.03 0.06 -0.06 13 6 0.03 -0.09 0.04 -0.00 -0.00 0.04 0.03 0.01 0.04 14 6 -0.02 0.01 -0.06 -0.00 0.00 0.00 -0.00 -0.05 0.27 15 6 -0.03 -0.03 -0.10 0.00 0.01 -0.04 0.05 0.00 -0.17 16 6 -0.04 -0.07 0.09 -0.01 -0.00 0.04 0.02 -0.02 -0.03 17 6 0.02 -0.11 -0.03 -0.00 0.00 -0.00 -0.01 -0.04 0.18 18 6 0.03 -0.09 -0.11 0.00 0.01 -0.04 0.04 0.04 -0.19 19 1 0.01 -0.04 -0.18 0.00 0.02 -0.09 0.07 0.10 -0.50 20 1 0.05 -0.11 -0.01 -0.00 0.00 -0.01 -0.05 -0.07 0.36 21 1 -0.04 -0.04 0.24 -0.02 -0.01 0.09 0.03 -0.02 -0.13 22 1 0.01 -0.05 -0.18 0.01 0.02 -0.10 0.10 0.04 -0.51 23 7 -0.04 0.09 0.00 0.00 0.00 0.00 -0.04 -0.02 0.12 24 8 -0.02 0.07 0.03 0.01 -0.00 -0.00 -0.02 -0.05 -0.06 25 8 -0.01 0.16 0.05 0.00 0.01 0.01 -0.04 0.08 -0.04 26 1 0.05 -0.20 -0.08 -0.00 -0.09 -0.10 0.06 0.05 -0.07 27 1 -0.05 0.20 0.42 -0.02 0.08 0.14 0.12 0.04 -0.06 28 1 -0.03 -0.13 -0.28 0.03 0.32 0.31 0.01 -0.06 0.04 29 1 0.00 0.21 0.20 -0.04 -0.22 -0.23 0.06 0.02 0.00 30 1 -0.04 0.09 -0.00 0.01 0.04 0.03 -0.02 -0.05 0.04 31 1 -0.20 -0.01 0.03 -0.03 0.01 -0.05 0.05 -0.01 0.01 32 1 -0.08 0.00 0.01 0.01 -0.05 -0.00 0.04 -0.01 0.00 19 20 21 A A A Frequencies -- 445.4003 466.4991 513.0431 Red. masses -- 5.2513 4.1629 3.4564 Frc consts -- 0.6138 0.5338 0.5360 IR Inten -- 12.3196 6.9651 22.6631 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.07 -0.09 0.10 0.01 -0.03 0.04 0.01 -0.00 2 8 0.17 0.05 -0.06 -0.01 0.04 -0.10 -0.04 0.10 -0.02 3 6 0.06 -0.11 0.08 -0.03 0.07 0.09 -0.07 -0.11 -0.11 4 6 -0.10 -0.02 0.06 -0.04 -0.03 0.04 -0.02 -0.04 0.04 5 6 -0.13 0.07 -0.07 -0.07 -0.08 0.01 -0.02 -0.01 0.08 6 6 -0.16 0.07 -0.05 -0.03 -0.01 0.05 0.02 -0.13 -0.09 7 6 -0.04 0.00 0.04 -0.05 -0.12 -0.04 0.01 0.03 0.07 8 6 -0.06 -0.15 0.11 -0.05 0.01 0.07 -0.02 -0.01 0.00 9 1 -0.04 -0.17 0.11 -0.06 -0.04 0.01 0.03 0.16 0.21 10 1 0.12 0.07 0.03 -0.08 -0.25 -0.16 -0.00 0.23 0.31 11 7 -0.18 0.05 -0.03 0.03 0.16 -0.02 0.07 0.05 -0.08 12 6 -0.10 -0.06 -0.00 0.06 0.20 0.05 0.10 0.06 0.00 13 6 -0.04 -0.03 0.09 0.03 -0.03 -0.13 0.04 -0.02 0.15 14 6 0.01 -0.01 0.03 0.01 -0.04 -0.07 0.02 0.02 -0.09 15 6 0.02 -0.03 -0.09 0.00 -0.08 0.08 0.03 0.02 -0.08 16 6 0.04 -0.05 0.07 0.08 -0.06 -0.08 -0.03 -0.02 0.13 17 6 0.04 -0.03 -0.01 0.08 -0.10 0.01 0.00 0.00 -0.13 18 6 0.04 -0.00 -0.07 0.06 -0.09 0.06 -0.01 -0.02 0.05 19 1 0.07 -0.00 -0.17 0.05 -0.14 0.22 -0.03 0.02 0.03 20 1 0.03 -0.03 -0.04 0.07 -0.11 0.06 0.03 0.03 -0.32 21 1 0.03 -0.04 0.15 0.10 -0.01 -0.13 -0.05 -0.05 0.31 22 1 0.02 0.00 -0.21 -0.01 -0.10 0.24 0.05 0.00 -0.14 23 7 0.06 0.04 0.01 -0.07 0.02 -0.02 -0.06 -0.00 -0.05 24 8 0.00 0.13 0.02 -0.06 -0.01 0.01 -0.02 -0.08 0.02 25 8 0.04 -0.03 -0.01 -0.05 0.12 0.01 -0.04 0.06 0.04 26 1 -0.02 -0.09 -0.08 0.14 0.36 0.28 0.19 -0.00 -0.13 27 1 -0.26 0.08 0.04 0.10 0.01 -0.25 0.12 0.10 -0.02 28 1 -0.14 0.07 -0.07 -0.06 -0.19 -0.09 -0.01 0.21 0.29 29 1 -0.31 -0.05 0.15 -0.05 -0.12 -0.06 0.03 0.17 0.24 30 1 0.20 0.01 -0.04 0.03 -0.06 0.09 -0.02 -0.08 0.07 31 1 0.29 0.06 -0.08 0.14 0.01 -0.03 0.14 0.01 -0.03 32 1 0.28 0.06 -0.09 0.21 0.01 -0.04 0.08 -0.02 -0.01 22 23 24 A A A Frequencies -- 532.8790 551.2826 572.5730 Red. masses -- 2.8430 4.6993 5.6679 Frc consts -- 0.4756 0.8415 1.0948 IR Inten -- 19.3867 45.3833 6.8956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.10 0.02 -0.03 0.00 0.00 -0.00 2 8 -0.03 -0.02 -0.04 -0.10 0.14 -0.13 0.04 -0.05 0.02 3 6 0.00 0.13 0.12 -0.14 -0.04 0.11 0.04 0.02 0.05 4 6 0.01 -0.01 -0.00 -0.08 -0.14 0.14 -0.00 0.01 -0.03 5 6 -0.00 -0.06 0.01 -0.03 0.03 -0.04 0.00 0.05 -0.04 6 6 0.03 0.11 0.16 0.12 0.08 -0.03 -0.03 0.07 0.03 7 6 0.00 -0.05 -0.01 0.05 0.11 -0.11 -0.03 0.03 -0.01 8 6 0.00 -0.00 -0.02 -0.03 -0.06 0.05 -0.02 -0.02 -0.00 9 1 -0.04 -0.24 -0.29 0.17 -0.25 0.08 -0.05 -0.11 -0.11 10 1 -0.06 -0.29 -0.25 0.10 0.06 -0.19 -0.01 -0.05 -0.11 11 7 0.02 0.00 -0.10 0.11 -0.12 0.08 -0.05 -0.11 0.01 12 6 0.05 -0.02 -0.07 0.09 -0.13 0.04 -0.08 -0.09 -0.03 13 6 -0.00 -0.04 0.15 0.09 0.01 -0.06 0.06 0.19 0.01 14 6 -0.00 0.01 -0.01 0.03 0.05 0.01 0.11 0.05 -0.07 15 6 -0.00 0.05 -0.08 0.02 0.07 0.05 0.17 -0.12 -0.03 16 6 -0.06 0.02 0.12 -0.09 0.07 -0.06 0.14 -0.17 0.03 17 6 -0.02 0.02 -0.09 -0.09 0.03 0.04 -0.00 0.04 -0.04 18 6 -0.03 -0.02 0.03 -0.05 0.01 -0.03 0.08 0.24 0.08 19 1 -0.03 0.01 -0.06 -0.11 0.07 0.00 0.02 0.28 0.18 20 1 0.04 0.06 -0.28 -0.05 0.02 0.15 -0.27 -0.00 -0.08 21 1 -0.07 -0.00 0.22 -0.11 0.02 -0.11 0.10 -0.28 0.12 22 1 0.02 0.06 -0.21 0.06 0.00 0.12 0.22 -0.20 0.05 23 7 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.15 -0.02 0.01 24 8 0.01 -0.00 0.01 0.02 -0.06 -0.02 -0.05 -0.19 -0.03 25 8 0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.12 0.16 0.05 26 1 0.14 -0.02 -0.09 -0.04 -0.16 0.03 -0.22 -0.19 -0.15 27 1 0.05 0.02 -0.09 0.01 -0.10 0.14 -0.10 -0.01 0.16 28 1 -0.01 -0.33 -0.25 -0.22 0.10 -0.18 -0.01 -0.03 -0.13 29 1 0.02 -0.25 -0.28 -0.17 -0.21 0.10 -0.07 -0.09 -0.10 30 1 -0.02 -0.02 0.02 -0.05 -0.17 0.17 0.04 0.05 -0.05 31 1 -0.01 -0.01 0.03 0.27 0.02 -0.04 -0.05 -0.00 0.01 32 1 0.03 0.02 -0.01 0.28 0.02 -0.06 -0.04 0.01 0.00 25 26 27 A A A Frequencies -- 636.0905 650.7170 687.9695 Red. masses -- 5.9884 6.6028 5.5052 Frc consts -- 1.4276 1.6473 1.5352 IR Inten -- 0.5713 5.2723 4.7164 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.03 0.04 0.04 -0.04 -0.01 -0.00 0.00 2 8 0.10 -0.08 0.06 -0.06 0.07 -0.06 -0.05 0.04 -0.03 3 6 0.08 0.03 -0.04 -0.03 0.06 -0.05 -0.03 -0.01 -0.01 4 6 -0.15 0.15 -0.12 -0.24 0.10 -0.07 -0.01 -0.01 0.02 5 6 -0.20 -0.01 0.02 -0.27 -0.08 0.10 -0.00 -0.02 0.01 6 6 -0.10 -0.03 0.04 0.05 -0.05 0.05 0.03 -0.00 0.00 7 6 -0.02 -0.11 0.10 0.28 -0.12 0.09 0.09 -0.01 -0.02 8 6 0.04 0.03 -0.02 0.32 0.07 -0.10 0.09 0.02 -0.02 9 1 -0.12 0.14 -0.09 0.33 0.05 -0.11 0.15 0.01 0.05 10 1 -0.06 -0.12 0.12 0.22 -0.15 0.10 0.11 0.01 -0.00 11 7 0.00 0.00 -0.01 0.02 -0.07 0.06 -0.04 -0.02 0.06 12 6 0.14 -0.11 0.06 -0.07 -0.03 0.03 -0.12 0.01 -0.05 13 6 0.18 -0.08 -0.04 -0.06 0.07 0.03 -0.10 -0.07 -0.20 14 6 0.16 0.03 -0.02 -0.08 0.03 -0.00 0.05 -0.20 0.08 15 6 0.21 0.15 0.08 -0.14 -0.08 -0.02 0.20 0.02 -0.09 16 6 -0.14 0.11 -0.05 0.05 -0.06 -0.01 0.12 -0.00 0.12 17 6 -0.13 0.03 0.03 0.06 -0.03 0.01 -0.04 0.19 -0.10 18 6 -0.13 -0.11 -0.07 0.09 0.10 0.01 -0.18 -0.12 0.09 19 1 -0.21 -0.04 0.03 0.11 0.10 -0.03 -0.08 -0.32 0.34 20 1 0.05 0.04 0.19 -0.07 -0.05 -0.01 0.02 0.21 -0.16 21 1 -0.21 -0.08 -0.05 0.10 0.07 -0.02 0.01 -0.25 0.25 22 1 0.30 0.02 0.20 -0.17 -0.05 -0.02 0.12 0.16 -0.20 23 7 -0.04 -0.01 -0.00 0.01 0.01 -0.01 0.02 -0.06 0.15 24 8 -0.01 -0.06 -0.01 0.02 0.00 -0.00 -0.09 0.08 -0.03 25 8 -0.03 0.05 0.01 -0.00 -0.04 -0.00 0.06 0.11 -0.03 26 1 0.20 -0.12 0.02 -0.18 -0.06 0.00 -0.21 0.07 0.08 27 1 -0.09 0.01 0.04 0.02 -0.05 0.08 -0.02 -0.07 -0.01 28 1 -0.08 -0.07 0.09 -0.27 -0.08 0.10 -0.04 0.00 -0.01 29 1 -0.18 0.17 -0.09 -0.15 0.12 -0.11 0.03 0.01 0.03 30 1 0.12 0.13 -0.13 -0.03 -0.05 0.05 -0.05 -0.05 0.06 31 1 -0.06 0.02 -0.02 0.11 0.04 -0.04 0.04 0.00 -0.01 32 1 -0.06 0.02 -0.01 0.11 0.03 -0.05 0.04 -0.00 -0.01 28 29 30 A A A Frequencies -- 708.0231 726.9880 755.6750 Red. masses -- 4.8002 3.4031 1.9892 Frc consts -- 1.4178 1.0597 0.6693 IR Inten -- 12.4898 0.4344 51.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.01 0.02 2 8 0.04 -0.04 0.03 -0.00 0.03 0.02 -0.04 0.04 -0.03 3 6 0.02 -0.02 -0.02 -0.02 -0.18 -0.19 -0.00 -0.01 -0.02 4 6 -0.03 0.04 -0.01 0.02 0.07 0.09 0.04 -0.01 0.01 5 6 -0.03 0.00 -0.03 -0.01 -0.11 -0.12 0.04 -0.02 -0.00 6 6 -0.01 0.01 0.01 0.02 0.18 0.19 -0.02 0.02 0.02 7 6 -0.06 -0.01 -0.02 -0.01 -0.10 -0.11 0.04 -0.03 0.02 8 6 -0.05 0.01 0.02 0.01 0.07 0.09 0.03 -0.01 0.02 9 1 -0.08 0.09 0.06 0.06 0.37 0.41 0.04 -0.03 0.01 10 1 -0.07 0.01 0.00 -0.01 -0.18 -0.19 0.07 -0.07 -0.04 11 7 0.05 -0.00 0.03 -0.01 -0.00 -0.01 -0.06 0.02 -0.06 12 6 0.05 -0.01 0.00 -0.00 -0.03 -0.03 -0.00 -0.00 0.03 13 6 0.10 0.07 -0.20 -0.00 0.00 0.02 -0.02 -0.02 0.10 14 6 -0.04 0.12 0.12 0.00 0.00 0.00 0.01 0.01 -0.10 15 6 -0.11 0.03 -0.14 0.01 -0.00 0.01 0.00 0.00 -0.02 16 6 -0.13 0.01 0.09 0.00 -0.01 0.00 0.01 0.01 -0.08 17 6 0.05 -0.11 -0.16 -0.01 0.01 0.01 0.00 0.01 -0.02 18 6 0.09 0.02 0.13 0.00 0.02 0.00 0.00 0.01 -0.08 19 1 -0.05 0.03 0.57 0.01 0.04 -0.09 -0.04 -0.05 0.22 20 1 0.04 -0.13 -0.04 -0.02 0.02 -0.07 -0.05 -0.07 0.52 21 1 -0.10 0.13 0.45 0.01 -0.01 -0.09 -0.05 -0.06 0.46 22 1 -0.05 -0.06 -0.10 0.02 0.00 -0.05 -0.06 -0.08 0.52 23 7 0.03 -0.00 0.25 -0.01 0.01 -0.04 0.01 -0.03 0.14 24 8 0.07 -0.03 -0.09 0.00 -0.01 0.01 -0.01 0.01 -0.04 25 8 -0.05 -0.07 -0.08 -0.00 -0.00 0.01 -0.00 0.01 -0.04 26 1 -0.01 0.05 0.11 0.01 0.04 0.08 0.09 -0.07 -0.10 27 1 0.03 -0.10 -0.09 -0.03 -0.06 -0.07 -0.09 0.13 0.09 28 1 -0.03 0.01 -0.03 -0.00 -0.15 -0.16 0.08 -0.04 0.02 29 1 -0.07 0.07 0.05 0.06 0.38 0.41 0.08 0.02 0.03 30 1 0.06 0.05 -0.05 -0.01 -0.00 0.01 -0.06 -0.05 0.05 31 1 -0.02 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.01 0.01 32 1 -0.03 0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 784.9274 798.1937 807.5389 Red. masses -- 4.1512 1.3929 2.1393 Frc consts -- 1.5069 0.5229 0.8219 IR Inten -- 2.0198 0.1315 13.6353 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.05 0.01 0.01 -0.01 -0.01 -0.01 0.01 2 8 0.11 -0.10 0.09 0.01 -0.02 0.01 -0.01 0.01 -0.01 3 6 -0.01 -0.02 -0.02 -0.00 0.01 0.01 0.01 0.01 0.01 4 6 -0.11 -0.02 0.01 -0.01 0.03 0.04 0.01 -0.00 -0.02 5 6 -0.11 -0.06 0.01 -0.01 0.04 0.06 0.01 -0.00 -0.03 6 6 0.10 -0.00 0.03 0.01 -0.00 0.00 -0.02 -0.00 -0.01 7 6 -0.10 0.13 -0.06 -0.02 -0.05 -0.08 0.01 -0.01 0.03 8 6 -0.09 0.10 -0.03 -0.02 -0.04 -0.06 0.01 -0.01 0.02 9 1 -0.12 -0.05 -0.22 0.04 0.38 0.39 -0.01 -0.08 -0.06 10 1 -0.29 -0.12 -0.25 0.01 0.38 0.39 0.03 -0.06 -0.04 11 7 0.16 -0.10 -0.01 0.02 0.02 0.03 -0.01 0.02 0.01 12 6 0.07 0.06 0.01 0.01 -0.02 -0.03 0.01 -0.02 -0.01 13 6 -0.06 -0.02 0.07 -0.01 -0.01 0.04 -0.00 -0.00 0.01 14 6 -0.06 -0.08 -0.09 -0.00 -0.00 -0.04 0.02 0.04 -0.17 15 6 -0.09 -0.06 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.03 16 6 0.08 -0.01 -0.03 0.01 -0.00 -0.01 -0.01 -0.00 0.03 17 6 -0.00 0.09 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.08 18 6 -0.04 0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.06 19 1 0.03 -0.02 -0.10 0.02 0.02 -0.09 0.08 0.11 -0.56 20 1 -0.07 0.07 0.10 -0.02 0.02 0.00 0.07 0.08 -0.56 21 1 0.07 -0.02 0.14 0.00 -0.02 0.03 0.04 0.06 -0.43 22 1 -0.23 0.04 0.21 -0.03 -0.01 0.09 0.01 0.00 -0.02 23 7 0.03 -0.07 0.08 0.00 -0.01 0.04 0.01 -0.03 0.19 24 8 -0.07 0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.05 25 8 0.07 0.04 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.05 26 1 0.02 -0.04 -0.13 0.03 0.02 0.03 0.04 0.02 0.05 27 1 0.26 0.08 0.21 0.02 -0.11 -0.14 -0.02 -0.05 -0.08 28 1 -0.22 0.14 0.08 -0.06 -0.29 -0.31 0.05 0.09 0.09 29 1 -0.11 0.10 0.15 -0.05 -0.26 -0.26 0.01 0.07 0.06 30 1 0.19 0.15 -0.18 0.03 0.04 -0.01 -0.03 -0.03 0.02 31 1 -0.04 0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 32 1 -0.05 0.03 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 34 35 36 A A A Frequencies -- 834.3128 843.7893 853.2335 Red. masses -- 1.6900 5.9210 1.8972 Frc consts -- 0.6931 2.4838 0.8138 IR Inten -- 2.6509 10.6825 68.6136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.07 -0.03 0.04 -0.00 -0.00 -0.00 2 8 0.00 0.01 0.01 -0.05 0.07 -0.06 -0.00 -0.02 -0.02 3 6 -0.01 -0.07 -0.07 0.04 -0.03 -0.01 0.01 0.10 0.10 4 6 0.01 0.04 0.05 -0.01 0.18 -0.13 -0.00 -0.05 -0.05 5 6 0.01 0.05 0.06 0.06 0.17 -0.12 -0.00 -0.05 -0.05 6 6 -0.00 -0.01 -0.01 -0.04 0.00 -0.01 0.00 0.07 0.07 7 6 0.00 0.02 0.01 0.00 -0.16 0.15 -0.00 -0.04 -0.04 8 6 0.01 0.02 0.02 -0.08 -0.16 0.16 -0.01 -0.07 -0.07 9 1 0.01 -0.02 -0.03 -0.18 -0.10 0.12 0.04 0.33 0.36 10 1 -0.01 -0.10 -0.12 0.15 -0.15 0.09 0.03 0.23 0.25 11 7 -0.02 -0.07 -0.08 0.12 -0.05 -0.01 -0.01 -0.07 -0.09 12 6 -0.02 0.09 0.09 0.16 -0.06 0.04 -0.00 0.06 0.08 13 6 0.00 0.01 -0.04 0.05 0.01 -0.05 0.01 0.01 -0.04 14 6 0.01 0.00 -0.01 -0.06 -0.08 0.02 -0.00 -0.00 -0.00 15 6 0.01 0.01 0.02 -0.14 -0.06 -0.02 -0.01 0.00 0.01 16 6 -0.01 0.01 0.02 0.01 0.00 0.02 -0.00 0.00 0.02 17 6 0.02 -0.04 0.01 -0.02 0.10 -0.00 0.01 -0.02 0.00 18 6 -0.00 -0.04 -0.01 0.03 0.11 0.01 -0.00 -0.02 -0.01 19 1 -0.02 -0.04 0.01 -0.01 0.12 0.15 -0.02 -0.02 0.08 20 1 0.09 -0.02 -0.13 -0.15 0.08 0.01 0.04 -0.01 -0.06 21 1 0.02 0.06 -0.17 0.03 0.06 -0.04 0.02 0.05 -0.12 22 1 0.04 0.02 -0.11 -0.24 0.08 -0.14 0.00 0.02 -0.11 23 7 0.00 0.01 0.02 0.03 -0.14 -0.04 0.00 -0.01 0.01 24 8 0.02 -0.00 -0.01 -0.16 0.03 0.03 -0.00 0.00 -0.00 25 8 -0.01 0.00 -0.00 0.16 0.06 0.00 0.00 0.01 0.00 26 1 -0.11 -0.12 -0.22 0.23 -0.08 -0.01 -0.05 -0.13 -0.20 27 1 0.02 0.37 0.50 0.11 0.10 0.20 -0.00 0.27 0.36 28 1 -0.05 -0.35 -0.37 0.17 -0.03 -0.21 0.04 0.29 0.30 29 1 -0.02 -0.24 -0.25 -0.19 0.04 -0.19 0.03 0.21 0.22 30 1 -0.00 -0.00 -0.00 -0.13 -0.11 0.12 -0.00 0.01 0.02 31 1 0.00 0.00 0.00 0.03 -0.02 0.02 -0.01 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.03 -0.02 0.02 0.01 -0.00 -0.00 37 38 39 A A A Frequencies -- 871.0731 894.2150 922.7350 Red. masses -- 7.6722 2.2687 1.9633 Frc consts -- 3.4299 1.0688 0.9849 IR Inten -- 32.4812 1.5124 3.3467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 3 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 4 6 -0.03 0.11 -0.10 0.02 -0.05 0.05 -0.02 0.04 -0.04 5 6 0.02 0.10 -0.10 -0.01 -0.05 0.06 0.00 0.03 -0.04 6 6 0.02 0.00 0.02 -0.02 0.00 -0.02 0.03 -0.01 0.02 7 6 -0.01 -0.08 0.07 -0.00 0.02 -0.01 -0.00 -0.01 0.00 8 6 -0.08 -0.10 0.09 0.02 0.04 -0.03 -0.02 -0.02 0.03 9 1 -0.14 -0.02 0.11 0.02 -0.00 -0.07 -0.04 -0.07 -0.02 10 1 0.05 -0.06 0.07 -0.03 0.02 -0.00 0.01 0.02 0.04 11 7 0.14 -0.06 0.02 -0.06 0.08 -0.05 0.06 -0.04 0.05 12 6 0.07 0.05 0.02 0.10 -0.11 0.06 -0.07 0.07 -0.06 13 6 -0.07 -0.07 -0.00 0.03 -0.03 -0.04 -0.04 0.01 0.11 14 6 -0.06 -0.02 -0.00 -0.03 -0.00 -0.04 0.02 0.01 -0.08 15 6 -0.01 -0.09 -0.04 -0.07 -0.07 0.05 0.04 0.02 0.09 16 6 0.22 -0.07 -0.02 0.05 -0.04 0.06 -0.03 0.01 0.04 17 6 -0.02 0.18 0.02 -0.04 0.12 0.01 0.02 -0.06 -0.03 18 6 -0.16 -0.11 -0.00 -0.01 0.06 -0.08 0.02 -0.02 -0.11 19 1 0.02 -0.25 -0.22 -0.08 -0.06 0.51 -0.08 -0.16 0.56 20 1 -0.08 0.17 0.07 -0.15 0.10 0.05 0.06 -0.09 0.21 21 1 0.15 -0.23 0.18 0.08 -0.02 -0.40 0.02 0.07 -0.33 22 1 -0.12 -0.02 0.15 -0.07 0.08 -0.46 0.12 0.08 -0.44 23 7 -0.03 0.29 0.04 0.00 0.03 0.04 0.00 -0.01 0.05 24 8 0.29 0.00 -0.03 0.03 0.01 -0.01 -0.00 -0.00 -0.01 25 8 -0.28 -0.11 0.01 -0.03 -0.01 -0.01 -0.00 0.01 -0.01 26 1 0.02 -0.04 -0.10 0.31 -0.08 0.05 -0.19 0.02 -0.11 27 1 0.25 -0.05 0.01 -0.22 0.06 -0.02 0.18 -0.20 -0.21 28 1 0.05 0.10 -0.07 0.03 -0.10 0.05 -0.03 0.08 -0.04 29 1 -0.17 0.10 -0.05 0.10 -0.07 -0.01 -0.08 0.05 0.00 30 1 -0.05 -0.04 0.05 0.02 0.02 -0.02 -0.01 -0.01 0.01 31 1 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 32 1 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 40 41 42 A A A Frequencies -- 943.3274 969.8369 980.1358 Red. masses -- 1.3772 1.3298 1.1832 Frc consts -- 0.7220 0.7369 0.6697 IR Inten -- 0.1925 10.5333 24.7342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 -0.01 -0.01 4 6 0.00 0.00 0.01 -0.01 -0.08 -0.09 -0.00 0.04 0.03 5 6 -0.00 -0.01 -0.01 0.01 0.07 0.07 -0.00 -0.02 -0.03 6 6 -0.00 0.03 0.03 0.01 -0.01 -0.01 0.02 -0.00 0.00 7 6 -0.01 -0.09 -0.09 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 8 6 0.01 0.08 0.08 -0.00 0.01 0.02 -0.00 -0.00 0.01 9 1 -0.06 -0.43 -0.47 -0.01 -0.09 -0.09 -0.00 -0.03 -0.01 10 1 0.06 0.49 0.52 0.01 0.08 0.09 -0.00 0.06 0.07 11 7 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 12 6 0.00 0.01 0.03 0.00 -0.02 -0.04 -0.00 -0.04 -0.08 13 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.02 0.00 0.02 14 6 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 -0.01 15 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 18 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 0.01 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.01 20 1 0.01 0.00 -0.03 -0.01 -0.01 0.02 -0.01 -0.02 0.06 21 1 0.00 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 22 1 -0.01 -0.00 0.04 0.01 0.00 -0.02 0.03 0.01 -0.06 23 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 24 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 -0.01 -0.09 -0.13 0.03 0.19 0.28 0.06 0.41 0.60 27 1 -0.01 -0.00 -0.00 0.01 0.15 0.20 0.04 0.31 0.41 28 1 0.01 0.08 0.08 -0.03 -0.37 -0.38 0.03 0.19 0.20 29 1 -0.00 -0.03 -0.03 0.05 0.47 0.50 -0.03 -0.19 -0.22 30 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 31 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 992.3073 1016.8716 1026.5272 Red. masses -- 1.3844 2.6405 1.3785 Frc consts -- 0.8031 1.6087 0.8558 IR Inten -- 1.5218 3.5497 0.7141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.01 -0.00 0.01 0.14 -0.13 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.05 -0.13 0.13 0.00 0.00 -0.00 6 6 0.01 -0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.01 0.14 -0.13 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.05 -0.14 0.13 -0.00 0.00 -0.00 9 1 -0.00 -0.01 0.01 0.24 -0.33 0.27 -0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.28 0.19 -0.21 -0.00 -0.00 0.00 11 7 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 14 6 -0.00 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 0.01 0.01 -0.10 0.00 0.00 0.00 -0.01 -0.01 0.07 16 6 -0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 0.02 -0.13 17 6 -0.01 -0.01 0.10 0.00 -0.00 -0.00 -0.01 -0.01 0.10 18 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.01 0.01 -0.03 19 1 -0.05 -0.11 0.49 0.01 0.00 -0.01 -0.01 -0.04 0.18 20 1 0.05 0.08 -0.54 -0.00 -0.00 0.00 0.05 0.08 -0.53 21 1 0.01 0.02 -0.21 -0.00 -0.00 0.01 -0.08 -0.09 0.67 22 1 -0.05 -0.11 0.58 0.01 0.00 -0.01 0.05 0.06 -0.41 23 7 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 24 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 0.04 0.05 0.01 -0.03 -0.04 -0.00 0.01 0.01 27 1 0.02 0.01 0.01 -0.05 -0.02 -0.02 0.00 0.00 0.01 28 1 0.00 0.02 0.01 0.19 -0.29 0.26 -0.00 0.00 -0.00 29 1 -0.01 -0.00 -0.01 0.37 0.23 -0.26 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 1031.2233 1063.4321 1098.1901 Red. masses -- 7.8151 2.3814 3.5094 Frc consts -- 4.8965 1.5867 2.4937 IR Inten -- 90.6956 0.6814 11.3365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 -0.23 0.26 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.31 0.22 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.24 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.03 -0.03 0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 5 6 -0.17 -0.06 0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 7 6 -0.06 0.09 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 9 1 -0.09 0.07 -0.05 -0.01 0.01 -0.00 0.02 -0.01 0.00 10 1 -0.09 0.10 -0.07 0.00 -0.01 -0.00 0.03 0.01 -0.02 11 7 0.03 -0.02 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.01 12 6 0.01 0.01 -0.02 0.03 -0.03 0.00 -0.02 0.01 -0.03 13 6 0.00 0.00 0.01 0.01 0.04 -0.00 0.09 0.06 0.03 14 6 -0.00 0.00 -0.00 -0.03 0.05 0.01 0.02 0.29 0.05 15 6 -0.00 -0.00 0.00 0.00 0.13 0.01 -0.09 -0.14 -0.03 16 6 0.01 0.00 -0.00 0.21 -0.03 0.01 0.10 -0.00 0.01 17 6 -0.00 0.00 0.01 -0.02 -0.18 -0.01 0.05 0.09 0.02 18 6 -0.00 -0.01 -0.01 -0.15 -0.00 -0.03 -0.17 -0.16 -0.05 19 1 -0.01 -0.01 0.03 -0.43 0.29 0.05 -0.16 -0.20 -0.01 20 1 0.01 0.01 -0.03 -0.24 -0.21 -0.12 0.42 0.15 0.03 21 1 0.01 0.01 0.02 0.29 0.15 0.07 0.18 0.23 0.07 22 1 -0.01 0.00 -0.00 -0.32 0.51 0.06 0.26 -0.56 -0.08 23 7 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.06 -0.01 24 8 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.07 -0.04 0.00 25 8 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.06 -0.00 -0.01 26 1 -0.05 0.04 0.05 0.03 -0.04 -0.01 -0.15 0.03 0.03 27 1 0.03 -0.01 0.03 -0.05 -0.04 -0.05 -0.01 -0.03 -0.02 28 1 -0.28 -0.00 0.02 0.01 -0.02 0.01 0.01 -0.00 0.01 29 1 -0.27 -0.09 0.13 0.01 0.00 0.00 0.02 -0.00 -0.00 30 1 -0.20 -0.09 0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.19 -0.18 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.18 -0.12 0.19 -0.00 0.00 0.00 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 1154.6767 1167.3052 1167.4301 Red. masses -- 1.3299 1.9972 1.2700 Frc consts -- 1.0447 1.6034 1.0198 IR Inten -- 15.2984 17.9057 0.6510 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.09 -0.10 2 8 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.04 0.04 3 6 -0.01 0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.04 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 5 6 -0.06 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.05 0.03 -0.03 0.05 -0.01 0.01 -0.00 0.00 -0.00 7 6 0.06 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.08 -0.02 0.03 -0.01 -0.00 0.01 0.00 0.00 0.00 9 1 -0.38 0.17 -0.11 0.01 -0.02 0.02 0.00 0.01 0.01 10 1 0.37 0.02 -0.06 -0.10 -0.02 0.03 0.00 -0.00 -0.00 11 7 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.01 0.01 -0.00 0.00 0.03 -0.00 -0.00 -0.00 13 6 -0.01 0.00 0.00 -0.06 -0.04 -0.02 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 -0.08 0.19 0.03 0.00 -0.01 -0.00 15 6 0.00 0.00 0.00 0.03 0.10 0.02 -0.00 -0.01 -0.00 16 6 -0.00 -0.00 -0.00 0.03 -0.10 -0.01 -0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.07 -0.04 0.00 -0.00 0.00 -0.00 19 1 0.01 -0.01 -0.00 0.39 -0.42 -0.03 -0.02 0.02 0.00 20 1 -0.00 -0.00 0.00 -0.43 -0.03 -0.04 0.02 0.00 0.00 21 1 -0.00 -0.01 -0.00 -0.14 -0.56 -0.08 0.01 0.03 0.00 22 1 0.01 -0.01 0.00 0.05 0.11 0.01 -0.00 -0.01 -0.00 23 7 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 24 8 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 0.05 -0.02 -0.01 -0.00 0.00 0.00 26 1 -0.10 -0.01 0.03 0.08 -0.05 -0.07 -0.00 0.00 0.00 27 1 -0.07 0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 -0.00 28 1 -0.44 0.23 -0.17 -0.02 0.02 -0.02 0.00 0.00 0.00 29 1 0.52 0.08 -0.13 -0.04 0.00 0.00 0.00 0.01 0.01 30 1 0.11 0.09 -0.10 0.00 0.02 0.02 0.03 0.20 0.21 31 1 -0.11 -0.02 -0.00 -0.03 -0.02 0.04 -0.40 -0.23 0.49 32 1 -0.10 0.01 0.03 0.04 0.04 -0.02 0.42 0.45 -0.24 52 53 54 A A A Frequencies -- 1192.1904 1198.3018 1205.5293 Red. masses -- 1.3871 1.1401 1.3518 Frc consts -- 1.1616 0.9646 1.1575 IR Inten -- 313.2583 35.5728 1.6793 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.01 0.00 -0.00 0.09 -0.08 0.06 2 8 -0.03 0.00 0.00 0.01 -0.00 0.00 -0.02 0.04 -0.04 3 6 0.05 -0.00 -0.00 -0.02 0.00 0.00 -0.05 0.03 -0.02 4 6 -0.01 -0.02 0.02 0.01 0.00 -0.01 -0.03 -0.00 0.00 5 6 0.01 -0.03 0.02 -0.01 0.01 -0.01 0.03 0.00 -0.01 6 6 -0.12 0.02 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 7 6 0.04 0.02 -0.03 -0.02 -0.01 0.01 0.00 -0.01 0.01 8 6 -0.02 0.02 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.01 9 1 -0.31 0.21 -0.16 0.15 -0.09 0.07 0.16 -0.12 0.09 10 1 0.58 0.14 -0.20 -0.20 -0.04 0.06 -0.02 -0.01 0.01 11 7 0.04 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.04 -0.00 0.01 0.03 0.01 0.01 -0.01 0.00 -0.00 14 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 15 6 -0.02 0.01 -0.00 -0.03 0.01 -0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 -0.00 -0.02 -0.06 -0.01 -0.00 -0.00 -0.00 17 6 0.01 0.02 0.00 0.05 0.02 0.01 0.01 -0.00 0.00 18 6 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 19 1 0.01 -0.02 0.01 -0.16 0.18 0.02 -0.02 0.02 0.00 20 1 0.12 0.04 0.02 0.56 0.10 0.07 0.07 0.01 0.01 21 1 -0.10 -0.28 -0.05 -0.20 -0.52 -0.09 -0.01 -0.03 -0.00 22 1 -0.17 0.19 0.01 -0.26 0.28 0.02 0.01 -0.01 -0.00 23 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 25 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.05 0.04 0.02 -0.07 0.00 0.01 0.03 -0.01 -0.01 27 1 0.14 -0.01 0.02 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 28 1 0.28 -0.20 0.16 -0.12 0.09 -0.07 0.15 -0.07 0.05 29 1 -0.23 -0.08 0.10 0.14 0.04 -0.05 -0.15 -0.03 0.04 30 1 -0.00 -0.02 0.02 -0.02 -0.01 0.01 0.45 0.37 -0.40 31 1 -0.04 -0.00 0.01 0.03 0.00 -0.00 -0.42 -0.06 -0.02 32 1 -0.03 -0.00 0.00 0.03 -0.00 -0.01 -0.40 0.06 0.12 55 56 57 A A A Frequencies -- 1218.2284 1252.4409 1302.4952 Red. masses -- 1.9815 2.1300 2.7416 Frc consts -- 1.7326 1.9685 2.7403 IR Inten -- 8.6143 58.5175 98.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.01 2 8 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.01 3 6 0.03 -0.00 -0.00 0.03 0.01 -0.01 0.09 0.03 -0.04 4 6 -0.05 0.02 -0.02 -0.03 0.03 -0.03 -0.02 -0.03 0.03 5 6 0.03 -0.03 0.02 0.04 -0.04 0.03 -0.01 -0.04 0.03 6 6 0.17 -0.01 -0.01 0.18 -0.01 -0.01 -0.05 0.11 -0.09 7 6 0.03 -0.00 0.00 0.02 -0.00 0.00 -0.07 -0.01 0.02 8 6 -0.07 -0.01 0.02 -0.04 -0.02 0.03 0.06 -0.04 0.03 9 1 -0.39 0.20 -0.14 -0.24 0.10 -0.07 -0.01 0.01 -0.01 10 1 0.05 -0.01 0.00 -0.15 -0.05 0.06 -0.26 -0.05 0.08 11 7 -0.02 0.04 -0.03 -0.07 0.04 -0.02 0.07 0.00 0.00 12 6 0.01 -0.06 0.04 -0.05 0.01 -0.02 0.09 -0.06 0.01 13 6 -0.15 0.02 -0.04 0.15 0.02 0.03 -0.11 0.24 0.01 14 6 -0.03 0.02 0.01 0.07 -0.03 -0.00 0.00 -0.04 -0.00 15 6 0.05 0.02 0.01 -0.05 -0.04 -0.01 0.05 -0.05 -0.00 16 6 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.01 0.03 0.00 17 6 0.07 -0.04 0.00 -0.06 0.03 -0.00 -0.03 -0.06 -0.01 18 6 -0.05 0.06 0.00 0.03 -0.06 -0.00 -0.02 -0.05 -0.01 19 1 -0.16 0.18 0.01 0.11 -0.14 -0.03 0.40 -0.56 -0.04 20 1 0.42 0.01 0.04 -0.19 0.02 -0.01 0.31 -0.02 0.04 21 1 -0.03 -0.08 -0.01 0.01 0.06 0.01 0.00 0.07 0.01 22 1 0.26 -0.22 -0.02 -0.35 0.30 0.02 -0.18 0.22 0.02 23 7 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.01 0.01 -0.00 24 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 25 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.24 -0.09 -0.06 -0.47 -0.01 0.08 -0.04 -0.07 0.04 27 1 -0.15 0.01 -0.03 -0.32 0.01 0.01 -0.22 -0.04 0.03 28 1 0.15 -0.11 0.08 0.04 -0.02 0.03 0.06 -0.09 0.07 29 1 -0.42 -0.06 0.10 -0.39 -0.05 0.09 0.14 -0.00 -0.01 30 1 -0.05 -0.05 0.06 0.00 -0.01 0.01 -0.04 -0.05 0.05 31 1 0.02 0.01 0.00 -0.03 0.00 -0.00 -0.05 0.00 0.02 32 1 0.02 -0.00 -0.01 -0.03 0.01 0.00 -0.05 -0.02 0.00 58 59 60 A A A Frequencies -- 1312.9184 1334.9044 1343.9310 Red. masses -- 3.1249 1.8983 1.7215 Frc consts -- 3.1736 1.9930 1.8320 IR Inten -- 311.3736 160.5005 97.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.04 0.03 0.01 -0.01 -0.04 0.01 -0.00 2 8 -0.16 0.01 0.01 -0.07 0.00 0.00 0.04 -0.03 0.03 3 6 0.25 0.04 -0.07 0.09 -0.01 -0.01 -0.02 0.14 -0.13 4 6 0.01 -0.02 0.02 0.04 0.02 -0.02 -0.00 -0.02 0.02 5 6 -0.01 -0.06 0.06 -0.01 0.00 0.00 0.06 -0.04 0.03 6 6 -0.03 0.07 -0.06 0.01 -0.07 0.07 0.00 -0.01 0.01 7 6 -0.11 0.02 -0.01 -0.02 0.03 -0.03 -0.06 -0.03 0.04 8 6 0.10 -0.08 0.06 0.01 -0.00 0.00 -0.02 -0.01 0.01 9 1 -0.02 -0.00 0.00 0.07 -0.04 0.03 0.37 -0.27 0.20 10 1 -0.28 -0.01 0.04 0.12 0.07 -0.08 0.50 0.08 -0.13 11 7 0.04 -0.01 0.00 -0.06 -0.02 0.01 -0.00 0.02 -0.01 12 6 -0.01 0.04 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 13 6 0.02 -0.14 -0.00 -0.02 -0.00 -0.02 -0.00 0.04 0.00 14 6 -0.05 0.01 -0.01 0.13 0.03 0.02 -0.04 -0.01 -0.01 15 6 -0.01 0.05 0.01 -0.03 0.00 -0.00 0.02 -0.02 0.00 16 6 0.02 -0.01 0.00 -0.04 -0.05 -0.01 0.01 0.03 0.00 17 6 0.03 0.03 0.01 0.03 -0.00 0.00 -0.02 -0.01 -0.00 18 6 0.02 0.03 0.01 -0.05 0.04 -0.00 0.02 -0.02 -0.00 19 1 -0.27 0.37 0.03 0.21 -0.28 -0.02 -0.02 0.03 0.00 20 1 -0.18 -0.00 -0.02 0.05 0.00 0.00 0.04 0.00 0.01 21 1 -0.03 -0.13 -0.02 0.07 0.24 0.04 -0.01 -0.05 -0.01 22 1 0.26 -0.27 -0.01 -0.23 0.23 0.00 0.03 -0.02 0.00 23 7 -0.00 0.00 0.01 0.03 -0.06 -0.02 -0.02 0.03 0.01 24 8 0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 25 8 0.01 -0.00 -0.00 -0.06 0.03 0.01 0.03 -0.02 -0.01 26 1 -0.28 0.02 0.03 0.52 0.06 -0.08 -0.04 -0.02 0.02 27 1 -0.06 -0.02 0.03 0.21 0.01 -0.02 0.03 0.02 -0.01 28 1 -0.32 0.13 -0.08 -0.36 0.22 -0.18 -0.30 0.19 -0.15 29 1 -0.11 -0.05 0.06 -0.19 -0.04 0.06 -0.42 -0.11 0.15 30 1 -0.05 -0.09 0.09 -0.00 -0.02 0.02 -0.03 0.02 -0.01 31 1 -0.20 -0.00 0.06 -0.09 -0.00 0.02 0.14 0.01 0.01 32 1 -0.21 -0.03 0.03 -0.09 -0.01 0.01 0.14 -0.02 -0.03 61 62 63 A A A Frequencies -- 1351.7913 1354.3258 1395.0116 Red. masses -- 7.1976 5.1313 2.1128 Frc consts -- 7.7492 5.5452 2.4225 IR Inten -- 123.7252 26.7497 81.7019 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 -0.03 -0.00 0.01 -0.02 -0.00 0.00 2 8 -0.10 0.03 -0.01 0.06 -0.01 0.01 0.03 -0.01 0.00 3 6 0.10 -0.13 0.11 -0.06 0.06 -0.05 -0.02 0.06 -0.06 4 6 0.11 0.05 -0.06 -0.06 -0.03 0.03 -0.11 -0.03 0.04 5 6 -0.07 0.04 -0.03 0.03 -0.02 0.01 0.05 -0.01 0.01 6 6 -0.01 -0.15 0.14 -0.01 0.08 -0.07 0.06 0.07 -0.07 7 6 0.05 0.07 -0.07 -0.02 -0.04 0.04 -0.05 -0.01 0.02 8 6 -0.02 0.04 -0.03 0.00 -0.01 0.01 0.07 -0.06 0.04 9 1 -0.04 0.06 -0.05 0.04 -0.04 0.04 -0.19 0.11 -0.08 10 1 -0.06 0.06 -0.04 -0.01 -0.04 0.04 -0.05 -0.02 0.02 11 7 -0.06 0.02 -0.01 0.06 0.01 -0.02 -0.07 -0.10 0.07 12 6 0.01 -0.04 0.02 -0.01 -0.01 0.01 -0.06 0.09 -0.05 13 6 0.00 0.11 -0.00 -0.07 -0.16 -0.02 0.04 -0.01 -0.00 14 6 -0.05 -0.09 -0.02 0.25 -0.01 0.02 0.02 0.01 0.00 15 6 0.04 -0.04 -0.00 -0.11 0.13 0.00 -0.00 -0.03 -0.00 16 6 0.03 0.05 0.01 -0.09 -0.19 -0.03 0.00 0.02 0.00 17 6 -0.06 -0.01 -0.01 0.17 0.03 0.02 -0.03 0.02 -0.00 18 6 0.03 -0.04 -0.00 -0.14 0.16 0.00 0.03 -0.03 -0.00 19 1 -0.04 0.05 0.00 0.25 -0.31 -0.00 -0.10 0.12 0.01 20 1 0.15 0.02 0.02 -0.10 -0.01 -0.02 -0.05 0.01 -0.00 21 1 0.00 -0.02 -0.01 0.14 0.44 0.07 -0.01 -0.01 -0.00 22 1 0.05 -0.05 0.01 -0.01 0.02 -0.01 -0.08 0.06 0.00 23 7 -0.15 0.37 0.08 -0.06 0.18 0.03 -0.01 0.06 0.01 24 8 -0.14 -0.16 -0.01 -0.08 -0.10 -0.01 -0.03 -0.03 -0.00 25 8 0.26 -0.13 -0.05 0.11 -0.05 -0.02 0.03 -0.02 -0.01 26 1 0.36 0.00 -0.02 -0.39 -0.06 0.05 0.81 0.19 -0.19 27 1 0.29 0.08 -0.05 -0.02 0.03 0.02 0.02 -0.10 0.05 28 1 -0.31 0.19 -0.15 0.20 -0.11 0.10 0.12 -0.06 0.04 29 1 -0.07 0.01 -0.00 0.07 0.00 -0.01 0.19 0.04 -0.06 30 1 0.03 -0.02 0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.00 31 1 -0.20 -0.01 0.02 0.11 0.01 -0.01 0.06 0.01 -0.02 32 1 -0.20 -0.00 0.04 0.11 -0.00 -0.02 0.06 0.02 -0.01 64 65 66 A A A Frequencies -- 1447.1612 1476.0335 1480.0026 Red. masses -- 1.7056 1.4683 1.9169 Frc consts -- 2.1045 1.8848 2.4739 IR Inten -- 1.4249 36.5131 2.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 0.05 -0.05 -0.05 -0.02 0.03 2 8 0.01 0.00 -0.00 0.03 0.00 -0.00 -0.04 -0.01 0.02 3 6 -0.00 0.01 -0.01 0.01 0.03 -0.03 0.04 0.03 -0.03 4 6 -0.08 -0.01 0.01 0.03 -0.03 0.02 0.10 -0.01 0.00 5 6 0.05 -0.00 -0.00 -0.06 0.02 -0.01 -0.08 -0.00 0.01 6 6 0.01 0.01 -0.01 0.02 0.03 -0.03 -0.02 0.04 -0.04 7 6 -0.04 0.01 -0.01 0.07 -0.03 0.02 0.08 -0.00 -0.01 8 6 0.05 -0.03 0.02 -0.10 0.03 -0.01 -0.06 -0.01 0.01 9 1 -0.12 0.08 -0.06 0.20 -0.17 0.13 -0.00 -0.05 0.04 10 1 -0.03 0.02 -0.02 -0.04 -0.06 0.06 -0.24 -0.07 0.10 11 7 0.01 0.07 -0.06 0.01 -0.01 0.00 0.03 -0.02 0.01 12 6 -0.10 -0.10 0.08 -0.04 0.00 0.01 -0.03 0.02 -0.00 13 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 -0.08 -0.01 14 6 -0.01 0.03 0.00 -0.00 0.03 0.00 -0.04 0.06 0.00 15 6 0.04 -0.04 -0.00 0.03 -0.03 -0.00 0.08 -0.04 0.00 16 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.06 -0.01 17 6 -0.05 0.00 -0.00 -0.03 0.01 -0.00 -0.09 0.02 -0.01 18 6 0.02 0.00 0.01 0.03 -0.00 0.00 0.05 0.02 0.01 19 1 -0.01 0.05 0.00 -0.03 0.07 0.00 0.01 0.08 0.01 20 1 0.12 0.03 0.02 0.06 0.03 0.01 0.30 0.09 0.05 21 1 0.05 0.14 0.02 0.03 0.11 0.02 0.14 0.34 0.06 22 1 -0.11 0.13 0.01 -0.07 0.10 0.01 -0.12 0.21 0.02 23 7 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 24 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 26 1 -0.12 -0.12 0.10 0.09 0.01 -0.02 0.07 0.03 -0.03 27 1 0.84 0.20 -0.15 0.03 -0.00 0.01 -0.01 -0.01 0.03 28 1 0.04 0.01 -0.01 0.15 -0.12 0.10 0.01 -0.08 0.07 29 1 0.14 0.05 -0.06 0.01 -0.03 0.03 -0.17 -0.08 0.10 30 1 -0.02 -0.03 0.03 -0.17 -0.22 0.22 0.19 0.28 -0.27 31 1 -0.02 0.00 -0.01 -0.27 -0.09 0.49 0.33 0.03 -0.20 32 1 -0.02 0.02 0.00 -0.32 -0.46 0.09 0.34 0.16 -0.06 67 68 69 A A A Frequencies -- 1485.8785 1498.8031 1499.0444 Red. masses -- 2.0105 1.0456 1.1284 Frc consts -- 2.6153 1.3839 1.4939 IR Inten -- 49.6372 13.3591 23.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.01 -0.04 -0.04 0.04 -0.03 0.01 2 8 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.01 3 6 -0.04 -0.04 0.04 -0.00 -0.00 0.00 -0.00 0.02 -0.02 4 6 -0.07 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.01 5 6 0.08 -0.01 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 6 6 0.00 -0.04 0.04 -0.00 -0.00 0.00 0.00 0.02 -0.02 7 6 -0.08 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 8 6 0.07 0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 -0.01 9 1 -0.01 0.07 -0.06 -0.01 -0.01 -0.02 0.09 -0.08 0.06 10 1 0.24 0.07 -0.10 0.00 0.00 -0.00 -0.02 -0.03 0.03 11 7 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 12 6 0.06 0.06 -0.03 0.00 0.00 -0.00 -0.02 -0.01 0.01 13 6 0.00 -0.08 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 14 6 -0.08 0.04 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 15 6 0.07 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.00 16 6 -0.00 -0.09 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 17 6 -0.11 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 18 6 0.04 0.06 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 19 1 0.12 -0.02 0.01 0.00 -0.00 -0.00 -0.05 0.05 0.00 20 1 0.44 0.10 0.07 0.00 0.00 0.00 -0.06 -0.01 -0.01 21 1 0.18 0.38 0.07 0.00 0.00 0.00 -0.02 -0.01 -0.00 22 1 -0.02 0.13 0.02 0.00 -0.00 -0.00 -0.04 0.03 0.00 23 7 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 8 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.15 0.03 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.00 27 1 -0.40 -0.06 0.07 -0.00 -0.00 0.00 0.03 0.00 -0.00 28 1 -0.06 0.09 -0.08 -0.00 0.00 -0.00 0.04 -0.05 0.04 29 1 0.09 0.07 -0.07 0.00 0.00 -0.00 -0.03 -0.03 0.03 30 1 -0.12 -0.19 0.18 0.08 0.51 0.50 -0.19 -0.25 0.34 31 1 -0.21 0.01 -0.04 0.50 -0.05 0.12 -0.22 0.11 -0.53 32 1 -0.20 0.07 0.02 -0.46 0.09 0.03 -0.24 0.58 -0.04 70 71 72 A A A Frequencies -- 1514.3375 1546.7690 1577.0858 Red. masses -- 2.4881 2.4281 10.4137 Frc consts -- 3.3618 3.4227 15.2603 IR Inten -- 1.8245 100.2475 439.5688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 0.01 2 8 0.01 -0.01 0.01 -0.07 0.00 0.00 0.00 0.01 -0.00 3 6 -0.00 0.04 -0.03 0.18 -0.02 -0.00 0.01 -0.04 0.04 4 6 0.02 -0.01 0.01 -0.08 -0.06 0.06 -0.03 0.02 -0.02 5 6 -0.03 0.00 -0.00 -0.09 0.10 -0.08 0.05 -0.03 0.03 6 6 0.01 0.02 -0.02 0.14 -0.05 0.03 -0.02 0.02 -0.02 7 6 0.05 -0.00 -0.01 -0.11 -0.03 0.04 -0.01 -0.02 0.02 8 6 -0.03 -0.01 0.02 -0.05 0.06 -0.05 -0.03 0.03 -0.03 9 1 -0.02 -0.03 0.03 0.33 -0.18 0.12 0.08 -0.03 0.02 10 1 -0.14 -0.04 0.05 0.41 0.07 -0.11 0.05 -0.01 -0.00 11 7 -0.04 -0.01 0.01 -0.03 0.01 -0.01 0.06 0.02 -0.02 12 6 -0.05 0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.02 0.02 13 6 0.18 0.02 0.02 0.01 -0.00 0.00 -0.05 -0.10 -0.02 14 6 -0.09 -0.11 -0.03 -0.00 -0.01 -0.00 0.07 0.01 0.01 15 6 -0.08 0.14 0.01 -0.01 0.01 0.00 -0.08 0.04 -0.00 16 6 0.08 -0.04 0.00 0.01 -0.00 0.00 0.12 0.07 0.02 17 6 -0.08 -0.06 -0.02 -0.01 -0.00 -0.00 -0.23 -0.06 -0.03 18 6 -0.07 0.11 0.01 0.00 0.00 0.00 0.09 0.03 0.02 19 1 0.38 -0.42 -0.03 0.01 -0.01 0.00 0.12 0.02 -0.00 20 1 0.40 -0.00 0.04 0.03 0.00 0.00 0.42 0.03 0.06 21 1 0.08 -0.11 -0.01 0.01 -0.00 0.00 0.06 -0.14 -0.01 22 1 0.34 -0.35 -0.02 0.02 -0.02 -0.00 0.05 -0.11 -0.00 23 7 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.60 0.20 -0.03 24 8 0.03 0.03 0.00 0.00 0.00 -0.00 -0.29 -0.22 -0.01 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.21 0.06 0.03 26 1 0.12 0.05 0.01 -0.08 -0.02 0.00 -0.07 -0.03 0.00 27 1 0.24 0.03 -0.01 -0.03 0.01 -0.01 -0.11 0.01 0.01 28 1 0.04 -0.04 0.04 0.42 -0.22 0.16 -0.10 0.06 -0.05 29 1 -0.04 -0.03 0.03 0.41 0.04 -0.09 0.01 0.04 -0.04 30 1 -0.04 -0.06 0.06 0.08 0.12 -0.12 0.02 0.02 -0.02 31 1 -0.04 0.01 -0.05 0.14 0.02 -0.12 0.02 0.00 -0.02 32 1 -0.04 0.06 -0.00 0.15 0.10 -0.03 0.02 0.02 -0.00 73 74 75 A A A Frequencies -- 1599.3722 1605.8039 1634.9203 Red. masses -- 4.8932 4.9650 5.3676 Frc consts -- 7.3747 7.5431 8.4532 IR Inten -- 17.9888 114.8812 221.0866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.01 -0.01 2 8 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.01 0.01 -0.01 3 6 0.05 -0.16 0.14 -0.04 0.13 -0.11 -0.13 -0.05 0.06 4 6 -0.03 0.08 -0.07 0.02 -0.06 0.05 0.24 0.03 -0.06 5 6 0.10 -0.11 0.09 -0.08 0.10 -0.08 -0.17 0.00 0.02 6 6 0.00 0.14 -0.13 -0.01 -0.13 0.12 0.11 0.10 -0.10 7 6 -0.05 -0.08 0.08 0.03 0.07 -0.07 -0.20 -0.05 0.07 8 6 -0.09 0.13 -0.11 0.08 -0.10 0.09 0.14 -0.00 -0.01 9 1 0.31 -0.12 0.08 -0.25 0.10 -0.07 -0.03 0.12 -0.10 10 1 0.21 -0.04 0.01 -0.13 0.04 -0.03 0.27 0.05 -0.07 11 7 0.10 0.00 -0.01 -0.02 -0.00 -0.00 -0.06 -0.03 0.03 12 6 -0.14 -0.00 0.02 0.08 0.04 -0.02 0.06 0.01 -0.00 13 6 0.04 -0.13 -0.01 -0.05 -0.19 -0.02 -0.13 -0.02 -0.01 14 6 0.02 0.06 0.01 0.06 0.09 0.02 0.22 0.00 0.02 15 6 0.02 -0.13 -0.02 0.03 -0.18 -0.02 -0.15 0.07 -0.01 16 6 0.04 0.20 0.03 0.07 0.27 0.04 0.11 0.03 0.02 17 6 -0.00 -0.10 -0.01 -0.04 -0.14 -0.02 -0.19 -0.01 -0.02 18 6 -0.09 0.14 0.01 -0.08 0.19 0.02 0.12 -0.05 0.00 19 1 0.23 -0.22 -0.02 0.27 -0.22 -0.01 -0.06 0.17 0.03 20 1 0.02 -0.12 -0.01 0.09 -0.14 -0.01 0.24 0.05 0.04 21 1 -0.15 -0.31 -0.06 -0.18 -0.39 -0.07 0.05 -0.15 -0.01 22 1 -0.14 0.03 -0.01 -0.19 0.06 -0.01 0.07 -0.21 -0.03 23 7 -0.10 -0.01 0.01 -0.03 0.01 0.00 -0.09 -0.03 -0.00 24 8 0.04 0.02 0.00 -0.00 -0.01 -0.00 0.04 0.02 0.00 25 8 0.04 -0.01 -0.01 0.02 -0.01 -0.00 0.02 0.00 -0.00 26 1 0.28 0.06 -0.02 -0.25 -0.02 0.00 -0.13 -0.04 -0.02 27 1 -0.17 -0.01 0.06 -0.14 -0.01 0.03 0.37 0.02 -0.05 28 1 -0.26 0.11 -0.08 0.21 -0.09 0.06 0.06 -0.15 0.14 29 1 -0.03 0.09 -0.08 0.03 -0.07 0.06 -0.29 -0.09 0.12 30 1 0.05 0.06 -0.06 -0.04 -0.05 0.05 -0.00 -0.02 0.02 31 1 0.04 -0.00 -0.03 -0.03 -0.00 0.03 -0.05 -0.01 0.06 32 1 0.05 0.03 -0.00 -0.04 -0.02 0.00 -0.06 -0.06 0.01 76 77 78 A A A Frequencies -- 1641.8131 1678.9544 3031.9968 Red. masses -- 6.1055 3.6144 1.0330 Frc consts -- 9.6966 6.0030 5.5952 IR Inten -- 145.3881 116.1041 39.3975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.03 2 8 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.13 0.03 -0.04 0.05 -0.03 0.02 0.00 -0.00 0.00 4 6 -0.22 -0.02 0.04 -0.06 0.01 -0.01 -0.00 0.00 0.00 5 6 0.17 -0.02 0.00 0.07 -0.06 0.04 0.00 -0.00 0.00 6 6 -0.12 -0.06 0.07 0.00 0.08 -0.07 -0.00 0.00 0.00 7 6 0.20 0.04 -0.06 0.09 -0.03 0.01 0.00 0.00 -0.00 8 6 -0.14 0.02 0.00 -0.09 0.05 -0.03 0.00 0.00 -0.00 9 1 0.05 -0.12 0.10 0.10 -0.08 0.07 -0.01 -0.01 0.01 10 1 -0.27 -0.06 0.08 -0.11 -0.07 0.07 -0.00 0.00 -0.00 11 7 0.04 0.02 -0.02 -0.25 -0.08 0.08 0.00 -0.00 0.00 12 6 0.00 -0.01 0.01 0.28 0.07 -0.06 -0.00 0.00 -0.00 13 6 -0.15 0.00 -0.02 -0.05 -0.03 -0.00 0.00 0.00 0.00 14 6 0.27 -0.00 0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 15 6 -0.19 0.09 -0.01 0.04 -0.04 -0.00 -0.00 0.00 0.00 16 6 0.12 0.03 0.02 -0.01 0.02 0.00 -0.00 -0.00 -0.00 17 6 -0.22 -0.01 -0.03 0.02 -0.01 -0.00 0.00 0.00 -0.00 18 6 0.15 -0.08 0.01 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 19 1 -0.08 0.21 0.02 0.02 -0.02 0.03 -0.00 -0.00 0.00 20 1 0.27 0.06 0.04 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 21 1 0.07 -0.16 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 22 1 0.08 -0.26 -0.04 -0.03 0.05 0.00 -0.00 -0.00 0.00 23 7 -0.15 -0.05 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 24 8 0.06 0.04 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 25 8 0.04 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.02 -0.02 -0.02 -0.43 -0.01 0.01 0.00 -0.00 0.00 27 1 -0.21 -0.01 0.02 0.72 0.03 -0.09 -0.00 0.00 -0.00 28 1 -0.09 0.15 -0.13 -0.07 0.03 -0.01 0.00 0.00 -0.00 29 1 0.26 0.09 -0.12 0.02 0.04 -0.04 0.00 -0.00 0.00 30 1 0.00 0.02 -0.02 0.01 0.01 -0.01 0.28 -0.14 0.09 31 1 0.05 0.01 -0.06 0.01 0.00 -0.02 -0.01 0.65 0.16 32 1 0.05 0.05 -0.01 0.02 0.02 -0.00 -0.10 -0.10 -0.65 79 80 81 A A A Frequencies -- 3103.2358 3161.2861 3162.4121 Red. masses -- 1.1081 1.0913 1.1017 Frc consts -- 6.2873 6.4257 6.4915 IR Inten -- 15.0800 2.7011 4.0890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.01 -0.01 0.01 -0.07 0.05 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.03 -0.06 0.05 0.01 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.06 -0.06 0.06 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.33 0.69 -0.60 -0.07 0.14 -0.12 11 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 8 -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 -0.00 0.00 27 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 30 1 -0.01 -0.01 -0.02 -0.16 0.08 -0.05 0.80 -0.38 0.26 31 1 -0.02 0.68 0.15 0.00 0.04 0.01 -0.01 -0.20 -0.06 32 1 0.12 0.09 0.69 -0.00 -0.01 -0.04 0.03 0.04 0.21 82 83 84 A A A Frequencies -- 3176.0314 3191.0260 3193.9635 Red. masses -- 1.0895 1.0892 1.0907 Frc consts -- 6.4752 6.5345 6.5559 IR Inten -- 0.4772 0.6573 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.05 -0.04 0.05 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 11 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 16 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 -0.00 17 6 -0.00 0.02 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.01 18 6 -0.06 -0.05 -0.02 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 19 1 0.71 0.58 0.21 0.00 0.00 0.00 0.21 0.17 0.06 20 1 0.05 -0.30 -0.04 0.00 -0.00 -0.00 -0.11 0.65 0.08 21 1 -0.07 0.03 -0.00 -0.00 0.00 -0.00 0.63 -0.24 0.04 22 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.02 23 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.00 0.01 -0.00 0.02 -0.08 0.05 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.56 0.48 -0.52 0.00 0.00 -0.00 29 1 -0.00 0.00 -0.00 0.14 -0.28 0.25 0.00 -0.00 0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 3204.6960 3207.4355 3219.1073 Red. masses -- 1.0951 1.0948 1.0939 Frc consts -- 6.6265 6.6358 6.6791 IR Inten -- 0.6020 0.7411 12.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.03 -0.06 0.05 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 11 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.02 16 6 0.06 -0.02 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 17 6 0.01 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 18 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.12 0.09 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.01 20 1 -0.10 0.65 0.08 -0.00 -0.00 0.00 0.01 -0.08 -0.01 21 1 -0.63 0.24 -0.04 -0.00 0.00 -0.00 0.26 -0.10 0.01 22 1 0.20 0.16 0.05 0.00 0.00 0.00 0.72 0.60 0.17 23 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 0.00 0.01 -0.05 0.03 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.00 -0.00 0.25 0.21 -0.23 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 -0.33 0.64 -0.56 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3221.7650 3238.1940 3509.0384 Red. masses -- 1.0918 1.0912 1.0764 Frc consts -- 6.6770 6.7414 7.8091 IR Inten -- 1.7077 13.9263 39.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.05 -0.05 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.62 0.53 -0.56 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.04 0.07 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 0.04 12 6 -0.00 0.00 -0.00 0.01 -0.07 0.05 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 8 -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 -0.17 0.82 -0.52 -0.00 0.03 -0.02 27 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.19 0.78 -0.59 28 1 -0.01 -0.01 0.01 0.07 0.06 -0.06 -0.00 -0.00 0.00 29 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 30 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 257.09262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1805.838909 12348.945229 13712.192449 X 0.999976 -0.005530 -0.004173 Y 0.005442 0.999767 -0.020869 Z 0.004287 0.020846 0.999774 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04796 0.00701 0.00632 Rotational constants (GHZ): 0.99939 0.14615 0.13162 Zero-point vibrational energy 658186.5 (Joules/Mol) 157.31035 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.52 50.04 59.88 82.44 113.17 (Kelvin) 163.30 186.50 248.57 263.05 290.23 328.33 374.72 438.42 500.41 543.35 569.98 608.93 625.59 640.83 671.19 738.15 766.69 793.17 823.80 915.19 936.24 989.83 1018.69 1045.97 1087.25 1129.34 1148.42 1161.87 1200.39 1214.02 1227.61 1253.28 1286.58 1327.61 1357.24 1395.38 1410.20 1427.71 1463.05 1476.94 1483.70 1530.04 1580.05 1661.32 1679.49 1679.67 1715.30 1724.09 1734.49 1752.76 1801.98 1874.00 1889.00 1920.63 1933.62 1944.93 1948.57 2007.11 2082.14 2123.68 2129.39 2137.85 2156.44 2156.79 2178.79 2225.46 2269.07 2301.14 2310.39 2352.29 2362.20 2415.64 4362.37 4464.86 4548.39 4550.01 4569.60 4591.17 4595.40 4610.84 4614.78 4631.58 4635.40 4659.04 5048.72 Zero-point correction= 0.250690 (Hartree/Particle) Thermal correction to Energy= 0.267039 Thermal correction to Enthalpy= 0.267983 Thermal correction to Gibbs Free Energy= 0.204190 Sum of electronic and zero-point Energies= -876.154441 Sum of electronic and thermal Energies= -876.138093 Sum of electronic and thermal Enthalpies= -876.137148 Sum of electronic and thermal Free Energies= -876.200941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.569 62.266 134.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.533 Rotational 0.889 2.981 34.080 Vibrational 165.792 56.304 57.651 Vibration 1 0.593 1.986 6.872 Vibration 2 0.594 1.983 5.536 Vibration 3 0.594 1.981 5.181 Vibration 4 0.596 1.975 4.548 Vibration 5 0.600 1.964 3.924 Vibration 6 0.607 1.938 3.208 Vibration 7 0.612 1.924 2.952 Vibration 8 0.626 1.876 2.405 Vibration 9 0.630 1.863 2.299 Vibration 10 0.639 1.837 2.117 Vibration 11 0.651 1.798 1.893 Vibration 12 0.668 1.745 1.659 Vibration 13 0.696 1.665 1.391 Vibration 14 0.725 1.580 1.176 Vibration 15 0.748 1.518 1.049 Vibration 16 0.763 1.478 0.977 Vibration 17 0.785 1.420 0.881 Vibration 18 0.795 1.394 0.843 Vibration 19 0.805 1.371 0.810 Vibration 20 0.824 1.324 0.747 Vibration 21 0.868 1.221 0.626 Vibration 22 0.888 1.177 0.581 Vibration 23 0.907 1.137 0.542 Vibration 24 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.119958D-93 -93.920971 -216.261027 Total V=0 0.244525D+22 21.388324 49.248435 Vib (Bot) 0.118274-108 -108.927112 -250.813945 Vib (Bot) 1 0.116776D+02 1.067352 2.457669 Vib (Bot) 2 0.595126D+01 0.774609 1.783604 Vib (Bot) 3 0.497116D+01 0.696458 1.603654 Vib (Bot) 4 0.360514D+01 0.556922 1.282360 Vib (Bot) 5 0.261871D+01 0.418087 0.962681 Vib (Bot) 6 0.180313D+01 0.256028 0.589526 Vib (Bot) 7 0.157288D+01 0.196695 0.452906 Vib (Bot) 8 0.116539D+01 0.066473 0.153059 Vib (Bot) 9 0.109750D+01 0.040406 0.093037 Vib (Bot) 10 0.987825D+00 -0.005320 -0.012250 Vib (Bot) 11 0.863768D+00 -0.063603 -0.146451 Vib (Bot) 12 0.745610D+00 -0.127488 -0.293552 Vib (Bot) 13 0.622436D+00 -0.205905 -0.474115 Vib (Bot) 14 0.531224D+00 -0.274722 -0.632572 Vib (Bot) 15 0.479552D+00 -0.319164 -0.734902 Vib (Bot) 16 0.451175D+00 -0.345655 -0.795901 Vib (Bot) 17 0.413859D+00 -0.383148 -0.882230 Vib (Bot) 18 0.399223D+00 -0.398784 -0.918235 Vib (Bot) 19 0.386451D+00 -0.412905 -0.950749 Vib (Bot) 20 0.362638D+00 -0.440526 -1.014349 Vib (Bot) 21 0.316622D+00 -0.499459 -1.150046 Vib (Bot) 22 0.299317D+00 -0.523869 -1.206254 Vib (Bot) 23 0.284317D+00 -0.546197 -1.257666 Vib (Bot) 24 0.268112D+00 -0.571684 -1.316350 Vib (V=0) 0.241091D+07 6.382182 14.695517 Vib (V=0) 1 0.121883D+02 1.085942 2.500473 Vib (V=0) 2 0.647223D+01 0.811054 1.867521 Vib (V=0) 3 0.549625D+01 0.740066 1.704065 Vib (V=0) 4 0.413964D+01 0.616963 1.420610 Vib (V=0) 5 0.316601D+01 0.500513 1.152473 Vib (V=0) 6 0.237117D+01 0.374963 0.863385 Vib (V=0) 7 0.215044D+01 0.332527 0.765671 Vib (V=0) 8 0.176813D+01 0.247513 0.569920 Vib (V=0) 9 0.170603D+01 0.231987 0.534170 Vib (V=0) 10 0.160716D+01 0.206059 0.474467 Vib (V=0) 11 0.149805D+01 0.175525 0.404161 Vib (V=0) 12 0.139774D+01 0.145426 0.334856 Vib (V=0) 13 0.129839D+01 0.113405 0.261125 Vib (V=0) 14 0.122952D+01 0.089735 0.206624 Vib (V=0) 15 0.119280D+01 0.076567 0.176303 Vib (V=0) 16 0.117347D+01 0.069471 0.159963 Vib (V=0) 17 0.114906D+01 0.060343 0.138945 Vib (V=0) 18 0.113983D+01 0.056839 0.130877 Vib (V=0) 19 0.113194D+01 0.053822 0.123930 Vib (V=0) 20 0.111766D+01 0.048311 0.111239 Vib (V=0) 21 0.109182D+01 0.038151 0.087845 Vib (V=0) 22 0.108274D+01 0.034526 0.079498 Vib (V=0) 23 0.107518D+01 0.031483 0.072491 Vib (V=0) 24 0.106735D+01 0.028306 0.065177 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.162027D+09 8.209588 18.903276 Rotational 0.625970D+07 6.796553 15.649643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002767 0.000005874 0.000011414 2 8 0.000002899 -0.000009803 -0.000008892 3 6 -0.000013320 0.000013123 -0.000007559 4 6 0.000011710 -0.000002902 0.000011248 5 6 -0.000005350 0.000000683 -0.000004389 6 6 -0.000001118 -0.000000417 -0.000006399 7 6 -0.000001753 -0.000002673 0.000002285 8 6 0.000007551 -0.000002856 0.000006663 9 1 0.000000144 0.000000832 -0.000000942 10 1 0.000000361 0.000000535 -0.000001151 11 7 0.000017637 0.000002287 0.000023887 12 6 -0.000029441 0.000000552 -0.000030456 13 6 0.000025663 -0.000000931 0.000021442 14 6 -0.000004872 -0.000000354 -0.000000120 15 6 0.000005369 0.000003108 -0.000002893 16 6 -0.000001923 0.000000831 -0.000000672 17 6 0.000002297 0.000000071 0.000005810 18 6 -0.000013466 0.000004059 -0.000007583 19 1 0.000000502 -0.000003802 0.000000095 20 1 -0.000001103 0.000000806 -0.000001354 21 1 -0.000001920 -0.000000255 0.000001954 22 1 -0.000000865 -0.000002830 0.000001136 23 7 -0.000005817 -0.000010084 -0.000008369 24 8 0.000013275 0.000004334 0.000008337 25 8 -0.000002828 0.000001756 -0.000002621 26 1 0.000007541 0.000001892 -0.000000645 27 1 -0.000003202 0.000000795 -0.000003694 28 1 -0.000000780 -0.000001516 0.000000329 29 1 -0.000003130 0.000000067 -0.000001706 30 1 -0.000000604 -0.000001356 -0.000001921 31 1 -0.000000294 -0.000000064 -0.000001698 32 1 -0.000000394 -0.000001762 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030456 RMS 0.000007948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019497 RMS 0.000004592 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00109 0.00249 0.00440 0.00665 0.01281 Eigenvalues --- 0.01556 0.01628 0.01654 0.01691 0.01758 Eigenvalues --- 0.01786 0.01829 0.01964 0.01999 0.02114 Eigenvalues --- 0.02260 0.02289 0.02412 0.02512 0.02643 Eigenvalues --- 0.02747 0.02763 0.02787 0.02868 0.03100 Eigenvalues --- 0.03273 0.08473 0.08618 0.11081 0.11159 Eigenvalues --- 0.11516 0.11562 0.11628 0.11835 0.12369 Eigenvalues --- 0.12470 0.12573 0.12776 0.12859 0.13758 Eigenvalues --- 0.16908 0.17076 0.18377 0.18570 0.18720 Eigenvalues --- 0.19016 0.19099 0.19468 0.19849 0.20131 Eigenvalues --- 0.20388 0.21565 0.22807 0.23755 0.24736 Eigenvalues --- 0.27673 0.28084 0.32143 0.32796 0.33227 Eigenvalues --- 0.33291 0.34173 0.34555 0.35310 0.35537 Eigenvalues --- 0.35761 0.35826 0.36016 0.36150 0.36230 Eigenvalues --- 0.36337 0.36721 0.37300 0.38482 0.38665 Eigenvalues --- 0.39977 0.41924 0.42512 0.43977 0.44598 Eigenvalues --- 0.44962 0.45797 0.45931 0.50408 0.50968 Eigenvalues --- 0.53592 0.54379 0.60032 0.62146 0.76631 Angle between quadratic step and forces= 78.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023393 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71154 -0.00001 0.00000 -0.00004 -0.00004 2.71150 R2 2.05200 0.00000 0.00000 0.00000 0.00000 2.05201 R3 2.06320 0.00000 0.00000 0.00001 0.00001 2.06320 R4 2.06311 0.00000 0.00000 0.00001 0.00001 2.06311 R5 2.52381 0.00000 0.00000 -0.00001 -0.00001 2.52381 R6 2.66305 0.00000 0.00000 0.00001 0.00001 2.66306 R7 2.64785 0.00001 0.00000 0.00002 0.00002 2.64786 R8 2.59645 -0.00000 0.00000 -0.00001 -0.00001 2.59644 R9 2.04460 0.00000 0.00000 0.00001 0.00001 2.04461 R10 2.64785 0.00000 0.00000 0.00000 0.00000 2.64785 R11 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 R12 2.63423 -0.00000 0.00000 -0.00001 -0.00001 2.63422 R13 2.67519 0.00001 0.00000 0.00004 0.00004 2.67522 R14 2.61558 -0.00000 0.00000 -0.00000 -0.00000 2.61558 R15 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R16 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 R17 2.45457 -0.00002 0.00000 -0.00005 -0.00005 2.45453 R18 1.92324 -0.00000 0.00000 -0.00000 -0.00000 1.92324 R19 2.75241 0.00002 0.00000 0.00010 0.00010 2.75251 R20 2.03855 -0.00001 0.00000 -0.00001 -0.00001 2.03853 R21 2.65852 0.00000 0.00000 -0.00003 -0.00003 2.65849 R22 2.64685 -0.00001 0.00000 -0.00003 -0.00003 2.64682 R23 2.61187 0.00000 0.00000 0.00001 0.00001 2.61188 R24 2.78823 -0.00000 0.00000 -0.00002 -0.00002 2.78821 R25 2.63005 -0.00001 0.00000 -0.00001 -0.00001 2.63004 R26 2.04311 0.00000 0.00000 0.00000 0.00000 2.04312 R27 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R28 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R29 2.62674 0.00000 0.00000 0.00002 0.00002 2.62676 R30 2.04559 -0.00000 0.00000 0.00000 0.00000 2.04559 R31 2.04765 -0.00000 0.00000 -0.00001 -0.00001 2.04764 R32 2.29365 0.00001 0.00000 0.00001 0.00001 2.29366 R33 2.33228 0.00000 0.00000 0.00000 0.00000 2.33228 A1 1.83924 0.00000 0.00000 0.00002 0.00002 1.83925 A2 1.93196 0.00000 0.00000 0.00002 0.00002 1.93197 A3 1.93172 0.00000 0.00000 0.00001 0.00001 1.93174 A4 1.91511 -0.00000 0.00000 -0.00002 -0.00002 1.91509 A5 1.91518 -0.00000 0.00000 -0.00002 -0.00002 1.91516 A6 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A7 2.08951 0.00001 0.00000 0.00004 0.00004 2.08955 A8 2.01631 0.00001 0.00000 0.00003 0.00003 2.01634 A9 2.18061 0.00000 0.00000 0.00000 0.00000 2.18062 A10 2.08625 -0.00001 0.00000 -0.00003 -0.00003 2.08622 A11 2.10767 0.00000 0.00000 0.00001 0.00001 2.10768 A12 2.06620 -0.00000 0.00000 -0.00003 -0.00003 2.06618 A13 2.10930 0.00000 0.00000 0.00001 0.00001 2.10931 A14 2.08450 0.00000 0.00000 0.00001 0.00001 2.08451 A15 2.07590 -0.00000 0.00000 -0.00001 -0.00001 2.07589 A16 2.12276 -0.00000 0.00000 0.00000 0.00000 2.12276 A17 2.09775 -0.00000 0.00000 -0.00001 -0.00001 2.09774 A18 2.13886 0.00000 0.00000 0.00001 0.00001 2.13887 A19 2.04656 0.00000 0.00000 -0.00001 -0.00001 2.04656 A20 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A21 2.09815 0.00000 0.00000 0.00001 0.00001 2.09816 A22 2.08045 -0.00000 0.00000 -0.00001 -0.00001 2.08044 A23 2.08561 0.00000 0.00000 0.00002 0.00002 2.08563 A24 2.11443 -0.00000 0.00000 -0.00002 -0.00002 2.11441 A25 2.08315 -0.00000 0.00000 -0.00001 -0.00001 2.08314 A26 2.26031 0.00000 0.00000 0.00002 0.00002 2.26033 A27 1.98988 -0.00001 0.00000 -0.00005 -0.00005 1.98983 A28 2.03207 0.00000 0.00000 0.00003 0.00003 2.03209 A29 2.12616 -0.00001 0.00000 -0.00005 -0.00005 2.12611 A30 2.05022 0.00001 0.00000 0.00007 0.00007 2.05029 A31 2.10542 -0.00000 0.00000 -0.00003 -0.00003 2.10538 A32 2.13521 0.00002 0.00000 0.00005 0.00005 2.13526 A33 2.09490 -0.00002 0.00000 -0.00008 -0.00008 2.09482 A34 2.05151 0.00000 0.00000 0.00004 0.00004 2.05155 A35 2.12845 -0.00000 0.00000 -0.00002 -0.00002 2.12843 A36 2.09322 0.00002 0.00000 0.00001 0.00001 2.09323 A37 2.05990 -0.00001 0.00000 0.00001 0.00001 2.05991 A38 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 A39 2.07815 -0.00000 0.00000 -0.00002 -0.00002 2.07813 A40 2.12207 0.00000 0.00000 0.00001 0.00001 2.12209 A41 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A42 2.08790 -0.00000 0.00000 -0.00002 -0.00002 2.08788 A43 2.09980 0.00000 0.00000 0.00002 0.00002 2.09982 A44 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A45 2.09772 0.00000 0.00000 0.00001 0.00001 2.09773 A46 2.08674 -0.00000 0.00000 -0.00002 -0.00002 2.08673 A47 2.10957 -0.00000 0.00000 -0.00003 -0.00003 2.10954 A48 2.08899 0.00000 0.00000 0.00001 0.00001 2.08900 A49 2.08281 0.00000 0.00000 0.00002 0.00002 2.08283 A50 2.06246 -0.00002 0.00000 -0.00004 -0.00004 2.06242 A51 2.03895 0.00001 0.00000 0.00001 0.00001 2.03896 A52 2.18173 0.00001 0.00000 0.00003 0.00003 2.18176 D1 3.13841 -0.00000 0.00000 -0.00005 -0.00005 3.13836 D2 -1.07545 -0.00000 0.00000 -0.00005 -0.00005 -1.07550 D3 1.06912 0.00000 0.00000 -0.00005 -0.00005 1.06907 D4 -3.14014 0.00000 0.00000 0.00010 0.00010 -3.14004 D5 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D6 -3.14157 -0.00000 0.00000 -0.00007 -0.00007 3.14154 D7 -0.00454 -0.00000 0.00000 -0.00004 -0.00004 -0.00458 D8 -0.00446 0.00000 0.00000 0.00003 0.00003 -0.00443 D9 3.13256 0.00000 0.00000 0.00007 0.00007 3.13263 D10 -3.14146 0.00000 0.00000 0.00009 0.00009 -3.14137 D11 -0.00177 0.00000 0.00000 0.00011 0.00011 -0.00166 D12 0.00507 -0.00000 0.00000 -0.00002 -0.00002 0.00505 D13 -3.13842 -0.00000 0.00000 -0.00001 -0.00001 -3.13843 D14 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D15 3.13205 0.00000 0.00000 0.00008 0.00008 3.13213 D16 -3.13869 -0.00000 0.00000 -0.00003 -0.00003 -3.13872 D17 -0.00486 0.00000 0.00000 0.00005 0.00005 -0.00482 D18 0.00740 -0.00000 0.00000 -0.00005 -0.00005 0.00736 D19 -3.12818 -0.00000 0.00000 -0.00003 -0.00003 -3.12821 D20 -3.12620 -0.00000 0.00000 -0.00012 -0.00012 -3.12633 D21 0.02140 -0.00000 0.00000 -0.00011 -0.00011 0.02129 D22 -0.00682 0.00000 0.00000 0.00005 0.00005 -0.00676 D23 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D24 3.12908 0.00000 0.00000 0.00004 0.00004 3.12912 D25 -0.00478 -0.00000 0.00000 -0.00001 -0.00001 -0.00479 D26 0.14186 -0.00000 0.00000 -0.00036 -0.00036 0.14149 D27 -3.04848 -0.00000 0.00000 -0.00034 -0.00034 -3.04882 D28 -2.99389 0.00000 0.00000 -0.00034 -0.00034 -2.99424 D29 0.09896 0.00000 0.00000 -0.00033 -0.00033 0.09863 D30 0.00052 -0.00000 0.00000 -0.00002 -0.00002 0.00050 D31 -3.13921 -0.00000 0.00000 -0.00003 -0.00003 -3.13924 D32 3.13445 0.00000 0.00000 0.00003 0.00003 3.13448 D33 -0.00528 0.00000 0.00000 0.00002 0.00002 -0.00526 D34 -3.05387 0.00000 0.00000 -0.00001 -0.00001 -3.05387 D35 0.03133 -0.00000 0.00000 -0.00013 -0.00013 0.03120 D36 0.13745 0.00000 0.00000 -0.00002 -0.00002 0.13743 D37 -3.06054 -0.00000 0.00000 -0.00015 -0.00015 -3.06069 D38 -2.47491 0.00000 0.00000 0.00043 0.00043 -2.47449 D39 0.72835 -0.00000 0.00000 0.00038 0.00038 0.72873 D40 0.72483 0.00000 0.00000 0.00056 0.00056 0.72538 D41 -2.35509 0.00000 0.00000 0.00051 0.00051 -2.35458 D42 -3.07124 0.00000 0.00000 -0.00002 -0.00002 -3.07125 D43 0.13258 0.00000 0.00000 -0.00002 -0.00002 0.13256 D44 0.01014 0.00000 0.00000 0.00003 0.00003 0.01016 D45 -3.06923 0.00000 0.00000 0.00002 0.00002 -3.06921 D46 3.08263 0.00000 0.00000 -0.00004 -0.00004 3.08259 D47 0.00620 -0.00000 0.00000 -0.00011 -0.00011 0.00609 D48 -0.00020 -0.00000 0.00000 -0.00009 -0.00009 -0.00028 D49 -3.07663 -0.00000 0.00000 -0.00016 -0.00016 -3.07679 D50 -0.01037 0.00000 0.00000 0.00006 0.00006 -0.01032 D51 -3.12902 0.00000 0.00000 0.00007 0.00007 -3.12895 D52 3.07014 0.00000 0.00000 0.00006 0.00006 3.07019 D53 -0.04851 0.00000 0.00000 0.00007 0.00007 -0.04844 D54 -2.96905 0.00000 0.00000 -0.00043 -0.00043 -2.96948 D55 0.18234 -0.00000 0.00000 -0.00049 -0.00049 0.18185 D56 0.23235 0.00000 0.00000 -0.00043 -0.00043 0.23191 D57 -2.89945 -0.00000 0.00000 -0.00049 -0.00049 -2.89994 D58 0.00053 -0.00000 0.00000 -0.00008 -0.00008 0.00045 D59 -3.13621 -0.00000 0.00000 -0.00004 -0.00004 -3.13626 D60 3.11858 -0.00000 0.00000 -0.00009 -0.00009 3.11849 D61 -0.01816 -0.00000 0.00000 -0.00006 -0.00006 -0.01822 D62 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D63 3.13178 0.00000 0.00000 0.00006 0.00006 3.13184 D64 -3.13729 -0.00000 0.00000 -0.00002 -0.00002 -3.13730 D65 -0.01470 0.00000 0.00000 0.00003 0.00003 -0.01468 D66 -0.00933 0.00000 0.00000 0.00007 0.00007 -0.00926 D67 3.06733 0.00000 0.00000 0.00014 0.00014 3.06747 D68 -3.13203 0.00000 0.00000 0.00002 0.00002 -3.13201 D69 -0.05537 0.00000 0.00000 0.00010 0.00010 -0.05528 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-8.730713D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3355 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R8 R(4,5) 1.374 -DE/DX = 0.0 ! ! R9 R(4,29) 1.082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4156 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3841 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2989 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0177 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4565 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0788 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4068 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4007 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3821 -DE/DX = 0.0 ! ! R24 R(14,23) 1.4755 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,22) 1.0812 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R28 R(16,21) 1.0823 -DE/DX = 0.0 ! ! R29 R(17,18) 1.39 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0825 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0836 -DE/DX = 0.0 ! ! R32 R(23,24) 1.2137 -DE/DX = 0.0 ! ! R33 R(23,25) 1.2342 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.3804 -DE/DX = 0.0 ! ! A2 A(2,1,31) 110.693 -DE/DX = 0.0 ! ! A3 A(2,1,32) 110.6794 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.7276 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.7319 -DE/DX = 0.0 ! ! A6 A(31,1,32) 110.5047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7203 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.5261 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.9399 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5335 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.7607 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.3848 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.854 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.4329 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.9402 -DE/DX = 0.0 ! ! A16 A(6,5,28) 121.6253 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1921 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.5477 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.2593 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5824 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.2151 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.201 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4966 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1477 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3556 -DE/DX = 0.0 ! ! A26 A(6,11,12) 129.506 -DE/DX = 0.0 ! ! A27 A(6,11,27) 114.0115 -DE/DX = 0.0 ! ! A28 A(12,11,27) 116.4289 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.8199 -DE/DX = 0.0 ! ! A30 A(11,12,26) 117.4689 -DE/DX = 0.0 ! ! A31 A(13,12,26) 120.6314 -DE/DX = 0.0 ! ! A32 A(12,13,14) 122.3385 -DE/DX = 0.0 ! ! A33 A(12,13,18) 120.0289 -DE/DX = 0.0 ! ! A34 A(14,13,18) 117.5427 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.9511 -DE/DX = 0.0 ! ! A36 A(13,14,23) 119.9326 -DE/DX = 0.0 ! ! A37 A(15,14,23) 118.0238 -DE/DX = 0.0 ! ! A38 A(14,15,16) 119.3314 -DE/DX = 0.0 ! ! A39 A(14,15,22) 119.0692 -DE/DX = 0.0 ! ! A40 A(16,15,22) 121.5859 -DE/DX = 0.0 ! ! A41 A(15,16,17) 120.0615 -DE/DX = 0.0 ! ! A42 A(15,16,21) 119.6281 -DE/DX = 0.0 ! ! A43 A(17,16,21) 120.3098 -DE/DX = 0.0 ! ! A44 A(16,17,18) 120.2391 -DE/DX = 0.0 ! ! A45 A(16,17,20) 120.1905 -DE/DX = 0.0 ! ! A46 A(18,17,20) 119.5616 -DE/DX = 0.0 ! ! A47 A(13,18,17) 120.8694 -DE/DX = 0.0 ! ! A48 A(13,18,19) 119.6902 -DE/DX = 0.0 ! ! A49 A(17,18,19) 119.3363 -DE/DX = 0.0 ! ! A50 A(14,23,24) 118.1703 -DE/DX = 0.0 ! ! A51 A(14,23,25) 116.823 -DE/DX = 0.0 ! ! A52 A(24,23,25) 125.004 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.8179 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.6186 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2562 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9166 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.3562 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.2602 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.2557 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 179.4827 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9924 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.1012 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.2906 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.8182 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1015 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 179.4534 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.8335 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.2786 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.4242 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.2315 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -179.1183 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 1.226 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.3905 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9471 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.283 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2736 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 8.1277 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -174.6649 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -171.5375 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 5.6699 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0296 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8635 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.5907 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.3025 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -174.9736 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 1.7953 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) 7.8751 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) -175.3559 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -141.8022 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 41.7315 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 41.5296 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) -134.9367 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -175.9689 -DE/DX = 0.0 ! ! D43 D(12,13,14,23) 7.5962 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) 0.5808 -DE/DX = 0.0 ! ! D45 D(18,13,14,23) -175.8541 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 176.6216 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) 0.3552 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) -0.0113 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) -176.2778 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) -0.5943 -DE/DX = 0.0 ! ! D51 D(13,14,15,22) -179.2797 -DE/DX = 0.0 ! ! D52 D(23,14,15,16) 175.9059 -DE/DX = 0.0 ! ! D53 D(23,14,15,22) -2.7796 -DE/DX = 0.0 ! ! D54 D(13,14,23,24) -170.1142 -DE/DX = 0.0 ! ! D55 D(13,14,23,25) 10.4471 -DE/DX = 0.0 ! ! D56 D(15,14,23,24) 13.3124 -DE/DX = 0.0 ! ! D57 D(15,14,23,25) -166.1262 -DE/DX = 0.0 ! ! D58 D(14,15,16,17) 0.0302 -DE/DX = 0.0 ! ! D59 D(14,15,16,21) -179.6918 -DE/DX = 0.0 ! ! D60 D(22,15,16,17) 178.6815 -DE/DX = 0.0 ! ! D61 D(22,15,16,21) -1.0405 -DE/DX = 0.0 ! ! D62 D(15,16,17,18) 0.5266 -DE/DX = 0.0 ! ! D63 D(15,16,17,20) 179.4375 -DE/DX = 0.0 ! ! D64 D(21,16,17,18) -179.7533 -DE/DX = 0.0 ! ! D65 D(21,16,17,20) -0.8424 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) -0.5345 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 175.7451 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.4522 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -3.1727 -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 0.260654D+01 0.662517D+01 0.220992D+02 x 0.160579D+01 0.408150D+01 0.136144D+02 y 0.512572D+00 0.130283D+01 0.434577D+01 z -0.198816D+01 -0.505340D+01 -0.168563D+02 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 0.239866D+03 0.355445D+02 0.395486D+02 aniso 0.283140D+03 0.419570D+02 0.466835D+02 xx 0.301986D+03 0.447497D+02 0.497908D+02 yx -0.329760D+00 -0.488653D-01 -0.543700D-01 yy 0.114423D+03 0.169557D+02 0.188658D+02 zx 0.121966D+03 0.180734D+02 0.201094D+02 zy -0.668504D+01 -0.990620D+00 -0.110221D+01 zz 0.303189D+03 0.449280D+02 0.499891D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.48386360 0.38288309 0.04189317 8 2.05720684 -1.13989746 -1.55753592 6 4.56789681 -1.00105441 -1.34120261 6 5.95044176 -2.56481404 -2.99500810 6 8.54636854 -2.58297711 -2.94605944 6 9.82638847 -1.02282778 -1.23183086 6 8.47381653 0.52060387 0.41969090 6 5.85866421 0.54424080 0.37841505 1 4.84867381 1.75739515 1.67161768 1 9.46438659 1.73029294 1.74640174 7 12.49613269 -0.92036817 -1.09547204 6 14.17508421 -1.92782997 -2.57569995 6 16.86778179 -1.78848444 -2.02279591 6 18.69332080 -1.43560731 -3.92295775 6 21.25267995 -1.45982214 -3.40242965 6 22.06030465 -1.82022447 -0.92553482 6 20.30189087 -2.15249015 0.99622140 6 17.73191021 -2.14738555 0.45314316 1 16.38965251 -2.53916310 1.94904497 1 20.92597718 -2.45025790 2.92139398 1 24.06199724 -1.83134402 -0.50625117 1 22.57866823 -1.15722079 -4.92705824 7 17.89289341 -0.87668235 -6.53468902 8 19.48205239 -0.92427856 -8.18790400 8 15.63885852 -0.37350300 -6.85973174 1 13.49934969 -2.96855356 -4.19308798 1 13.16513843 0.16910354 0.34130826 1 9.55159842 -3.81774330 -4.22906655 1 4.91787782 -3.75561942 -4.29738463 1 -1.44280339 -0.06648250 -0.50285028 1 0.77719315 -0.10005859 2.02621001 1 0.84748650 2.38880664 -0.27506242 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.260654D+01 0.662517D+01 0.220992D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.260654D+01 0.662517D+01 0.220992D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.239866D+03 0.355445D+02 0.395486D+02 aniso 0.283140D+03 0.419570D+02 0.466835D+02 xx 0.420080D+03 0.622494D+02 0.692618D+02 yx -0.222175D+02 -0.329230D+01 -0.366318D+01 yy 0.116785D+03 0.173057D+02 0.192552D+02 zx -0.259385D+02 -0.384368D+01 -0.427667D+01 zy 0.105515D+02 0.156357D+01 0.173971D+01 zz 0.182734D+03 0.270784D+02 0.301288D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C14H13N2O3(1+)\ESSELMAN \12-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C14H13O3N2(+1) E-iminium\\1,1\C,0.2285030955,-0.2 114059364,0.100988855\O,0.3050204678,0.353078042,1.4179537996\C,1.4231 420125,0.2124200895,2.1346830892\C,1.4012144282,0.799394024,3.41565939 57\C,2.4944517279,0.7194792213,4.2440767909\C,3.6415575907,0.043828973 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IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 6 hours 52 minutes 4.3 seconds. Elapsed time: 0 days 0 hours 25 minutes 52.5 seconds. File lengths (MBytes): RWF= 901 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 10:28:42 2026.