Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417765/Gau-28461.inp" -scrdir="/scratch/webmo-13362/417765/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28462. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C13H10O4N2 (S)-thalidomide -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 N 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 O 11 B11 10 A10 3 D9 0 C 11 B12 10 A11 3 D10 0 C 13 B13 11 A12 10 D11 0 C 10 B14 3 A13 2 D12 0 O 15 B15 10 A14 3 D13 0 C 14 B16 15 A15 10 D14 0 C 17 B17 14 A16 15 D15 0 C 18 B18 17 A17 14 D16 0 C 13 B19 14 A18 15 D17 0 H 20 B20 13 A19 14 D18 0 H 19 B21 20 A20 13 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 3 B24 2 A23 1 D22 0 H 2 B25 1 A24 6 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.53505 B2 1.54249 B3 1.54468 B4 1.38163 B5 1.38327 B6 1.2099 B7 1.02098 B8 1.2086 B9 1.42171 B10 1.37713 B11 1.21221 B12 1.35451 B13 1.35775 B14 1.37665 B15 1.21036 B16 1.33659 B17 1.35686 B18 1.35875 B19 1.33226 B20 1.10362 B21 1.1123 B22 1.10808 B23 1.10721 B24 1.11662 B25 1.11726 B26 1.11526 B27 1.12268 B28 1.11965 A1 108.93178 A2 114.54645 A3 116.25678 A4 124.13562 A5 120.20636 A6 117.02134 A7 123.00358 A8 110.63561 A9 132.47306 A10 120.59021 A11 119.62778 A12 103.77679 A13 133.88211 A14 119.92165 A15 133.77218 A16 113.44036 A17 123.60537 A18 124.4166 A19 123.05946 A20 117.31461 A21 118.91386 A22 123.89875 A23 107.23646 A24 109.52675 A25 110.3935 A26 108.14888 A27 111.93937 D1 39.93559 D2 3.34568 D3 -28.79796 D4 -168.75187 D5 167.55171 D6 -176.29383 D7 166.91968 D8 94.85611 D9 4.58538 D10 -174.48475 D11 1.26955 D12 -74.08054 D13 -4.31496 D14 179.35622 D15 179.17854 D16 -1.5925 D17 -177.9525 D18 178.18058 D19 -179.40003 D20 178.46181 D21 178.50646 D22 -76.00735 D23 62.90795 D24 179.27235 D25 56.81187 D26 174.73973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 estimate D2E/DX2 ! ! R2 R(1,6) 1.5285 estimate D2E/DX2 ! ! R3 R(1,28) 1.1227 estimate D2E/DX2 ! ! R4 R(1,29) 1.1197 estimate D2E/DX2 ! ! R5 R(2,3) 1.5425 estimate D2E/DX2 ! ! R6 R(2,26) 1.1173 estimate D2E/DX2 ! ! R7 R(2,27) 1.1153 estimate D2E/DX2 ! ! R8 R(3,4) 1.5447 estimate D2E/DX2 ! ! R9 R(3,10) 1.4217 estimate D2E/DX2 ! ! R10 R(3,25) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.3816 estimate D2E/DX2 ! ! R12 R(4,9) 1.2086 estimate D2E/DX2 ! ! R13 R(5,6) 1.3833 estimate D2E/DX2 ! ! R14 R(5,8) 1.021 estimate D2E/DX2 ! ! R15 R(6,7) 1.2099 estimate D2E/DX2 ! ! R16 R(10,11) 1.3771 estimate D2E/DX2 ! ! R17 R(10,15) 1.3766 estimate D2E/DX2 ! ! R18 R(11,12) 1.2122 estimate D2E/DX2 ! ! R19 R(11,13) 1.3545 estimate D2E/DX2 ! ! R20 R(13,14) 1.3577 estimate D2E/DX2 ! ! R21 R(13,20) 1.3323 estimate D2E/DX2 ! ! R22 R(14,15) 1.3531 estimate D2E/DX2 ! ! R23 R(14,17) 1.3366 estimate D2E/DX2 ! ! R24 R(15,16) 1.2104 estimate D2E/DX2 ! ! R25 R(17,18) 1.3569 estimate D2E/DX2 ! ! R26 R(17,24) 1.1072 estimate D2E/DX2 ! ! R27 R(18,19) 1.3588 estimate D2E/DX2 ! ! R28 R(18,23) 1.1081 estimate D2E/DX2 ! ! R29 R(19,20) 1.349 estimate D2E/DX2 ! ! R30 R(19,22) 1.1123 estimate D2E/DX2 ! ! R31 R(20,21) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.6947 estimate D2E/DX2 ! ! A2 A(2,1,28) 108.1489 estimate D2E/DX2 ! ! A3 A(2,1,29) 111.9394 estimate D2E/DX2 ! ! A4 A(6,1,28) 108.2536 estimate D2E/DX2 ! ! A5 A(6,1,29) 112.4043 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.2444 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9318 estimate D2E/DX2 ! ! A8 A(1,2,26) 109.5268 estimate D2E/DX2 ! ! A9 A(1,2,27) 110.3935 estimate D2E/DX2 ! ! A10 A(3,2,26) 112.4868 estimate D2E/DX2 ! ! A11 A(3,2,27) 109.4656 estimate D2E/DX2 ! ! A12 A(26,2,27) 106.0115 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.5464 estimate D2E/DX2 ! ! A14 A(2,3,10) 110.6356 estimate D2E/DX2 ! ! A15 A(2,3,25) 107.2365 estimate D2E/DX2 ! ! A16 A(4,3,10) 111.4511 estimate D2E/DX2 ! ! A17 A(4,3,25) 104.8903 estimate D2E/DX2 ! ! A18 A(10,3,25) 107.5999 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.2568 estimate D2E/DX2 ! ! A20 A(3,4,9) 123.0036 estimate D2E/DX2 ! ! A21 A(5,4,9) 120.7387 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.1356 estimate D2E/DX2 ! ! A23 A(4,5,8) 117.0213 estimate D2E/DX2 ! ! A24 A(6,5,8) 116.9103 estimate D2E/DX2 ! ! A25 A(1,6,5) 116.5903 estimate D2E/DX2 ! ! A26 A(1,6,7) 122.9848 estimate D2E/DX2 ! ! A27 A(5,6,7) 120.2064 estimate D2E/DX2 ! ! A28 A(3,10,11) 132.4731 estimate D2E/DX2 ! ! A29 A(3,10,15) 133.8821 estimate D2E/DX2 ! ! A30 A(11,10,15) 93.0778 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.5902 estimate D2E/DX2 ! ! A32 A(10,11,13) 119.6278 estimate D2E/DX2 ! ! A33 A(12,11,13) 119.7755 estimate D2E/DX2 ! ! A34 A(11,13,14) 103.7768 estimate D2E/DX2 ! ! A35 A(11,13,20) 131.7891 estimate D2E/DX2 ! ! A36 A(14,13,20) 124.4166 estimate D2E/DX2 ! ! A37 A(13,14,15) 103.6113 estimate D2E/DX2 ! ! A38 A(13,14,17) 122.5896 estimate D2E/DX2 ! ! A39 A(15,14,17) 133.7722 estimate D2E/DX2 ! ! A40 A(10,15,14) 119.8223 estimate D2E/DX2 ! ! A41 A(10,15,16) 119.9217 estimate D2E/DX2 ! ! A42 A(14,15,16) 120.2504 estimate D2E/DX2 ! ! A43 A(14,17,18) 113.4404 estimate D2E/DX2 ! ! A44 A(14,17,24) 122.6608 estimate D2E/DX2 ! ! A45 A(18,17,24) 123.8988 estimate D2E/DX2 ! ! A46 A(17,18,19) 123.6054 estimate D2E/DX2 ! ! A47 A(17,18,23) 117.4635 estimate D2E/DX2 ! ! A48 A(19,18,23) 118.9139 estimate D2E/DX2 ! ! A49 A(18,19,20) 122.3091 estimate D2E/DX2 ! ! A50 A(18,19,22) 120.3665 estimate D2E/DX2 ! ! A51 A(20,19,22) 117.3146 estimate D2E/DX2 ! ! A52 A(13,20,19) 113.5934 estimate D2E/DX2 ! ! A53 A(13,20,21) 123.0595 estimate D2E/DX2 ! ! A54 A(19,20,21) 123.347 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.5044 estimate D2E/DX2 ! ! D2 D(6,1,2,26) 62.908 estimate D2E/DX2 ! ! D3 D(6,1,2,27) 179.2723 estimate D2E/DX2 ! ! D4 D(28,1,2,3) 56.8119 estimate D2E/DX2 ! ! D5 D(28,1,2,26) -179.7758 estimate D2E/DX2 ! ! D6 D(28,1,2,27) -63.4114 estimate D2E/DX2 ! ! D7 D(29,1,2,3) 174.7397 estimate D2E/DX2 ! ! D8 D(29,1,2,26) -61.848 estimate D2E/DX2 ! ! D9 D(29,1,2,27) 54.5164 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 39.9473 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -145.423 estimate D2E/DX2 ! ! D12 D(28,1,6,5) -77.3021 estimate D2E/DX2 ! ! D13 D(28,1,6,7) 97.3276 estimate D2E/DX2 ! ! D14 D(29,1,6,5) 164.4287 estimate D2E/DX2 ! ! D15 D(29,1,6,7) -20.9416 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 39.9356 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 166.9197 estimate D2E/DX2 ! ! D18 D(1,2,3,25) -76.0074 estimate D2E/DX2 ! ! D19 D(26,2,3,4) -81.6937 estimate D2E/DX2 ! ! D20 D(26,2,3,10) 45.2904 estimate D2E/DX2 ! ! D21 D(26,2,3,25) 162.3634 estimate D2E/DX2 ! ! D22 D(27,2,3,4) 160.7299 estimate D2E/DX2 ! ! D23 D(27,2,3,10) -72.2861 estimate D2E/DX2 ! ! D24 D(27,2,3,25) 44.7869 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 3.3457 estimate D2E/DX2 ! ! D26 D(2,3,4,9) -176.2938 estimate D2E/DX2 ! ! D27 D(10,3,4,5) -123.2186 estimate D2E/DX2 ! ! D28 D(10,3,4,9) 57.1419 estimate D2E/DX2 ! ! D29 D(25,3,4,5) 120.6368 estimate D2E/DX2 ! ! D30 D(25,3,4,9) -59.0027 estimate D2E/DX2 ! ! D31 D(2,3,10,11) 94.8561 estimate D2E/DX2 ! ! D32 D(2,3,10,15) -74.0805 estimate D2E/DX2 ! ! D33 D(4,3,10,11) -136.4676 estimate D2E/DX2 ! ! D34 D(4,3,10,15) 54.5958 estimate D2E/DX2 ! ! D35 D(25,3,10,11) -21.9927 estimate D2E/DX2 ! ! D36 D(25,3,10,15) 169.0706 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -28.798 estimate D2E/DX2 ! ! D38 D(3,4,5,8) 167.5517 estimate D2E/DX2 ! ! D39 D(9,4,5,6) 150.8503 estimate D2E/DX2 ! ! D40 D(9,4,5,8) -12.8 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 6.0361 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -168.7519 estimate D2E/DX2 ! ! D43 D(8,5,6,1) 169.703 estimate D2E/DX2 ! ! D44 D(8,5,6,7) -5.085 estimate D2E/DX2 ! ! D45 D(3,10,11,12) 4.5854 estimate D2E/DX2 ! ! D46 D(3,10,11,13) -174.4848 estimate D2E/DX2 ! ! D47 D(15,10,11,12) 176.6237 estimate D2E/DX2 ! ! D48 D(15,10,11,13) -2.4464 estimate D2E/DX2 ! ! D49 D(3,10,15,14) 174.8242 estimate D2E/DX2 ! ! D50 D(3,10,15,16) -4.315 estimate D2E/DX2 ! ! D51 D(11,10,15,14) 2.973 estimate D2E/DX2 ! ! D52 D(11,10,15,16) -176.1661 estimate D2E/DX2 ! ! D53 D(10,11,13,14) 1.2696 estimate D2E/DX2 ! ! D54 D(10,11,13,20) 179.7597 estimate D2E/DX2 ! ! D55 D(12,11,13,14) -177.8082 estimate D2E/DX2 ! ! D56 D(12,11,13,20) 0.6819 estimate D2E/DX2 ! ! D57 D(11,13,14,15) 0.6829 estimate D2E/DX2 ! ! D58 D(11,13,14,17) 179.0353 estimate D2E/DX2 ! ! D59 D(20,13,14,15) -177.9525 estimate D2E/DX2 ! ! D60 D(20,13,14,17) 0.3999 estimate D2E/DX2 ! ! D61 D(11,13,20,19) 179.8153 estimate D2E/DX2 ! ! D62 D(11,13,20,21) -0.0418 estimate D2E/DX2 ! ! D63 D(14,13,20,19) -1.9623 estimate D2E/DX2 ! ! D64 D(14,13,20,21) 178.1806 estimate D2E/DX2 ! ! D65 D(13,14,15,10) -2.5664 estimate D2E/DX2 ! ! D66 D(13,14,15,16) 176.5699 estimate D2E/DX2 ! ! D67 D(17,14,15,10) 179.3562 estimate D2E/DX2 ! ! D68 D(17,14,15,16) -1.5075 estimate D2E/DX2 ! ! D69 D(13,14,17,18) 1.3965 estimate D2E/DX2 ! ! D70 D(13,14,17,24) -178.7011 estimate D2E/DX2 ! ! D71 D(15,14,17,18) 179.1785 estimate D2E/DX2 ! ! D72 D(15,14,17,24) -0.919 estimate D2E/DX2 ! ! D73 D(14,17,18,19) -1.5925 estimate D2E/DX2 ! ! D74 D(14,17,18,23) 179.937 estimate D2E/DX2 ! ! D75 D(24,17,18,19) 178.5065 estimate D2E/DX2 ! ! D76 D(24,17,18,23) 0.036 estimate D2E/DX2 ! ! D77 D(17,18,19,20) 0.0122 estimate D2E/DX2 ! ! D78 D(17,18,19,22) -178.8162 estimate D2E/DX2 ! ! D79 D(23,18,19,20) 178.4618 estimate D2E/DX2 ! ! D80 D(23,18,19,22) -0.3665 estimate D2E/DX2 ! ! D81 D(18,19,20,13) 1.7377 estimate D2E/DX2 ! ! D82 D(18,19,20,21) -178.4056 estimate D2E/DX2 ! ! D83 D(22,19,20,13) -179.4 estimate D2E/DX2 ! ! D84 D(22,19,20,21) 0.4566 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535053 3 6 0 1.459054 0.000000 2.035504 4 6 0 2.415591 0.901956 1.224614 5 7 0 1.842563 1.644171 0.209898 6 6 0 0.712846 1.260173 -0.489912 7 8 0 0.386863 1.853696 -1.492567 8 1 0 2.413045 2.383284 -0.203219 9 8 0 3.602645 0.966386 1.442506 10 7 0 1.512526 0.301112 3.423927 11 6 0 1.558879 -0.494652 4.546908 12 8 0 1.642013 -1.699791 4.445991 13 6 0 1.491990 0.074563 5.774187 14 6 0 1.358832 1.399539 5.509257 15 6 0 1.347249 1.454360 4.157319 16 8 0 1.176633 2.510538 3.591332 17 6 0 1.239192 2.317927 6.472961 18 6 0 1.294688 1.797199 7.724691 19 6 0 1.424660 0.469321 7.981712 20 6 0 1.510358 -0.450411 6.998512 21 1 0 1.590643 -1.534763 7.187457 22 1 0 1.444839 0.098889 9.030318 23 1 0 1.203303 2.501150 8.575541 24 1 0 1.109551 3.396294 6.257930 25 1 0 1.855693 -1.034829 1.898931 26 1 0 -0.579845 0.878970 1.908494 27 1 0 -0.526203 -0.903262 1.923684 28 1 0 0.583971 -0.892806 -0.349701 29 1 0 -1.034192 -0.095216 -0.418330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535053 0.000000 3 C 2.504419 1.542495 0.000000 4 C 2.854520 2.597110 1.544678 0.000000 5 N 2.478385 2.802565 2.486607 1.381627 0.000000 6 C 1.528463 2.489312 2.919348 2.442798 1.383275 7 O 2.411143 3.571042 4.127114 3.522019 2.249744 8 H 3.397665 3.811092 3.406174 2.057437 1.020982 9 O 3.999222 3.731155 2.424980 1.208604 2.253132 10 N 3.755220 2.438493 1.421706 2.452248 3.498959 11 C 4.832096 3.427251 2.561600 3.704336 4.844037 12 O 5.035109 3.749540 2.955200 4.212455 5.400628 13 C 5.964297 4.494647 3.739572 4.715532 5.792054 14 C 5.844403 4.427124 3.746427 4.441002 5.327011 15 C 4.605816 3.287327 2.574833 3.169742 3.982901 16 O 4.537062 3.451890 2.967013 3.118319 3.553611 17 C 6.986244 5.593864 5.011202 5.561837 6.328030 18 C 8.035981 6.574022 5.968567 6.656492 7.536293 19 C 8.121431 6.618861 5.964800 6.843062 7.871214 20 C 7.173787 5.686249 4.983669 5.998854 7.112167 21 H 7.519653 6.069210 5.377307 6.494123 7.671728 22 H 9.145708 7.633894 6.995528 7.906725 8.963587 23 H 9.013522 7.567836 7.006657 7.619921 8.433685 24 H 7.206081 5.922118 5.430088 5.767299 6.339238 25 H 2.849633 2.155661 1.116622 2.125871 3.167025 26 H 2.179715 1.117258 2.223922 3.072598 3.055948 27 H 2.189368 1.115260 2.183949 3.521600 3.877825 28 H 1.122682 2.165739 2.692968 3.009064 2.886772 29 H 1.119652 2.212313 3.499521 3.949003 3.419920 6 7 8 9 10 6 C 0.000000 7 O 1.209897 0.000000 8 H 2.057729 2.459328 0.000000 9 O 3.488767 4.443335 2.476118 0.000000 10 N 4.108214 5.277267 4.278149 2.955878 0.000000 11 C 5.400439 6.585106 5.619237 3.993610 1.377126 12 O 5.829912 7.033430 6.235474 4.469171 2.250554 13 C 6.422747 7.562562 6.473633 4.900375 2.361243 14 C 6.035458 7.083539 5.891647 4.664845 2.361941 15 C 4.694351 5.744826 4.584006 3.563024 1.376648 16 O 4.293608 5.186638 3.992934 3.589902 2.241074 17 C 7.062399 8.024438 6.778906 5.719969 3.665905 18 C 8.252675 9.262030 8.027825 6.744091 4.558761 19 C 8.538182 9.630965 8.463643 6.910275 4.561734 20 C 7.722605 8.869587 7.791636 6.103620 3.652732 21 H 8.217311 9.395401 8.405327 6.580908 4.188162 22 H 9.618689 10.720530 9.561071 7.936218 5.610445 23 H 9.163133 10.121885 8.862504 7.680659 5.610250 24 H 7.088989 7.935496 6.668713 5.942077 4.215936 25 H 3.504242 4.690768 4.051318 2.695371 2.056238 26 H 2.751130 3.667674 3.959758 4.209276 2.647352 27 H 3.470035 4.483891 4.895333 4.557905 2.803153 28 H 2.161385 2.981319 3.754961 3.972530 4.065455 29 H 2.212317 2.640386 4.251198 5.107834 4.626639 11 12 13 14 15 11 C 0.000000 12 O 1.212211 0.000000 13 C 1.354509 2.221473 0.000000 14 C 2.134032 3.288855 1.357749 0.000000 15 C 1.998803 3.181019 2.130506 1.353099 0.000000 16 O 3.176539 4.321329 3.286074 2.223949 1.210356 17 C 3.423811 4.518067 2.363234 1.336591 2.473787 18 C 3.926918 4.806188 2.609764 2.251754 3.584194 19 C 3.570033 4.153747 2.243554 2.642475 3.949972 20 C 2.452483 2.844934 1.332256 2.379738 3.424490 21 H 2.838193 2.746909 2.144060 3.388247 4.263312 22 H 4.523965 4.928507 3.256563 3.754591 5.058947 23 H 5.033006 5.907076 3.717425 3.261875 4.542815 24 H 4.274220 5.434769 3.378486 2.147017 2.870571 25 H 2.718763 2.641087 4.047300 4.382633 3.399249 26 H 3.663633 4.245651 4.459054 4.122494 3.016949 27 H 3.375772 3.420183 4.455965 4.659677 3.749311 28 H 5.008568 4.976880 6.265964 6.338978 5.138581 29 H 5.615795 5.779131 6.690119 6.564842 5.386002 16 17 18 19 20 16 O 0.000000 17 C 2.888736 0.000000 18 C 4.196123 1.356860 0.000000 19 C 4.848043 2.393340 1.358754 0.000000 20 C 4.526308 2.830800 2.371834 1.349049 0.000000 21 H 5.428441 3.934113 3.387946 2.162116 1.103615 22 H 5.955716 3.392123 2.147431 1.112296 2.105768 23 H 4.984288 2.110853 1.108081 2.128371 3.360508 24 H 2.810660 1.107212 2.177790 3.411435 3.937797 25 H 3.986850 5.704629 6.501891 6.280802 5.144562 26 H 2.929022 5.119946 6.179415 6.408575 5.660785 27 H 4.163500 5.847102 6.652806 6.510726 5.486943 28 H 5.240777 7.568807 8.540320 8.483784 7.419578 29 H 5.268310 7.647315 8.678348 8.770710 7.849232 21 22 23 24 25 21 H 0.000000 22 H 2.467025 0.000000 23 H 4.285488 2.456831 0.000000 24 H 5.040912 4.321045 2.486240 0.000000 25 H 5.318711 7.232620 7.583263 6.260387 0.000000 26 H 6.197143 7.445015 7.089471 5.301752 3.097509 27 H 5.708515 7.442686 7.669968 6.320409 2.385656 28 H 7.631137 9.471500 9.568827 7.895151 2.587237 29 H 8.173742 9.770375 9.624823 7.833181 3.821520 26 27 28 29 26 H 0.000000 27 H 1.783104 0.000000 28 H 3.097273 2.529995 0.000000 29 H 2.563119 2.529035 1.805357 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361537 0.938747 -1.128194 2 6 0 -1.830216 0.875923 -1.214788 3 6 0 -1.251283 0.791904 0.212470 4 6 0 -2.046991 -0.116907 1.175249 5 7 0 -3.122667 -0.791313 0.630278 6 6 0 -3.865864 -0.330165 -0.441379 7 8 0 -4.909577 -0.867396 -0.734460 8 1 0 -3.535608 -1.537041 1.192216 9 8 0 -1.767576 -0.241832 2.344456 10 7 0 0.123651 0.432177 0.175081 11 6 0 1.280877 1.178541 0.190762 12 8 0 1.236909 2.382035 0.329044 13 6 0 2.476881 0.563027 0.031349 14 6 0 2.147972 -0.742939 -0.141134 15 6 0 0.796316 -0.741828 -0.078683 16 8 0 0.176670 -1.765524 -0.260475 17 6 0 3.063046 -1.693918 -0.352688 18 6 0 4.337303 -1.227766 -0.346482 19 6 0 4.658274 0.081560 -0.176612 20 6 0 3.721955 1.036155 0.002238 21 1 0 3.961760 2.107340 0.116349 22 1 0 5.721466 0.407535 -0.200371 23 1 0 5.150622 -1.961302 -0.514649 24 1 0 2.794782 -2.755911 -0.514316 25 1 0 -1.321067 1.813200 0.658485 26 1 0 -1.527402 0.008490 -1.850501 27 1 0 -1.432178 1.784579 -1.724410 28 1 0 -3.639845 1.818840 -0.489134 29 1 0 -3.831220 1.095950 -2.132338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0152005 0.2247605 0.2109540 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1415.1020485369 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 2.70D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.767102857 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0073 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14811 -19.13754 -19.13049 -19.13023 -14.39483 Alpha occ. eigenvalues -- -14.39258 -10.32173 -10.31324 -10.29741 -10.29617 Alpha occ. eigenvalues -- -10.27438 -10.22412 -10.22148 -10.22046 -10.21957 Alpha occ. eigenvalues -- -10.21891 -10.21751 -10.20778 -10.20633 -1.09521 Alpha occ. eigenvalues -- -1.07637 -1.05575 -1.05154 -0.97839 -0.94729 Alpha occ. eigenvalues -- -0.92708 -0.85827 -0.81312 -0.80242 -0.75637 Alpha occ. eigenvalues -- -0.68399 -0.67577 -0.66481 -0.64710 -0.61473 Alpha occ. eigenvalues -- -0.60229 -0.58336 -0.55056 -0.54025 -0.51674 Alpha occ. eigenvalues -- -0.50409 -0.49229 -0.48423 -0.47268 -0.47142 Alpha occ. eigenvalues -- -0.47063 -0.45150 -0.44036 -0.43742 -0.43246 Alpha occ. eigenvalues -- -0.41401 -0.40905 -0.40611 -0.39936 -0.38585 Alpha occ. eigenvalues -- -0.38528 -0.38060 -0.37224 -0.36789 -0.29888 Alpha occ. eigenvalues -- -0.29325 -0.28673 -0.28410 -0.28014 -0.27627 Alpha occ. eigenvalues -- -0.26289 -0.25676 Alpha virt. eigenvalues -- -0.08077 -0.05198 -0.03311 0.01708 0.04448 Alpha virt. eigenvalues -- 0.06746 0.07442 0.08003 0.09563 0.11212 Alpha virt. eigenvalues -- 0.11611 0.12581 0.13531 0.15443 0.15861 Alpha virt. eigenvalues -- 0.16188 0.16960 0.17703 0.19085 0.20669 Alpha virt. eigenvalues -- 0.21541 0.22514 0.23910 0.26835 0.27348 Alpha virt. eigenvalues -- 0.28210 0.28747 0.30168 0.31601 0.32731 Alpha virt. eigenvalues -- 0.35139 0.35731 0.38273 0.39633 0.42100 Alpha virt. eigenvalues -- 0.46619 0.47717 0.48606 0.50062 0.51498 Alpha virt. eigenvalues -- 0.52660 0.52833 0.53499 0.53989 0.55233 Alpha virt. eigenvalues -- 0.55345 0.55897 0.56995 0.58018 0.58416 Alpha virt. eigenvalues -- 0.58813 0.59078 0.60359 0.60492 0.61620 Alpha virt. eigenvalues -- 0.62466 0.63493 0.64473 0.65228 0.66962 Alpha virt. eigenvalues -- 0.68713 0.69087 0.69357 0.70592 0.72367 Alpha virt. eigenvalues -- 0.72831 0.75167 0.76093 0.77561 0.78521 Alpha virt. eigenvalues -- 0.79202 0.79885 0.80308 0.81437 0.81905 Alpha virt. eigenvalues -- 0.83353 0.83562 0.84123 0.84742 0.85407 Alpha virt. eigenvalues -- 0.85579 0.88178 0.89787 0.90297 0.90974 Alpha virt. eigenvalues -- 0.92049 0.93680 0.94896 0.96328 0.98889 Alpha virt. eigenvalues -- 0.99345 1.00878 1.01347 1.03749 1.04578 Alpha virt. eigenvalues -- 1.05094 1.06247 1.08178 1.09329 1.10280 Alpha virt. eigenvalues -- 1.11974 1.13364 1.15811 1.16289 1.17426 Alpha virt. eigenvalues -- 1.18098 1.20163 1.21643 1.25011 1.27536 Alpha virt. eigenvalues -- 1.28845 1.30150 1.33111 1.34482 1.35797 Alpha virt. eigenvalues -- 1.36543 1.40708 1.43001 1.43458 1.45228 Alpha virt. eigenvalues -- 1.45600 1.46265 1.47050 1.47443 1.48539 Alpha virt. eigenvalues -- 1.52232 1.54209 1.54596 1.56959 1.60684 Alpha virt. eigenvalues -- 1.66033 1.68187 1.69118 1.72099 1.73938 Alpha virt. eigenvalues -- 1.74967 1.76868 1.77639 1.78534 1.79189 Alpha virt. eigenvalues -- 1.79884 1.81076 1.82833 1.83175 1.83473 Alpha virt. eigenvalues -- 1.85297 1.85770 1.86720 1.87510 1.88769 Alpha virt. eigenvalues -- 1.88969 1.90365 1.90946 1.92963 1.94955 Alpha virt. eigenvalues -- 1.95843 1.96399 1.98541 2.00364 2.01130 Alpha virt. eigenvalues -- 2.02293 2.04473 2.05074 2.07243 2.08190 Alpha virt. eigenvalues -- 2.10005 2.10948 2.13489 2.16679 2.18213 Alpha virt. eigenvalues -- 2.20167 2.21112 2.22690 2.25238 2.26332 Alpha virt. eigenvalues -- 2.27312 2.28160 2.28930 2.31546 2.33097 Alpha virt. eigenvalues -- 2.34597 2.36100 2.41838 2.43845 2.46138 Alpha virt. eigenvalues -- 2.49119 2.50911 2.54431 2.55233 2.56906 Alpha virt. eigenvalues -- 2.57250 2.59815 2.62411 2.62887 2.64732 Alpha virt. eigenvalues -- 2.66027 2.66949 2.67123 2.69369 2.73983 Alpha virt. eigenvalues -- 2.74909 2.78403 2.80166 2.82597 2.83629 Alpha virt. eigenvalues -- 2.87301 2.91167 2.95460 2.96723 2.97432 Alpha virt. eigenvalues -- 2.98638 3.02550 3.08704 3.12762 3.15942 Alpha virt. eigenvalues -- 3.17373 3.37086 3.53939 3.58774 3.94582 Alpha virt. eigenvalues -- 4.00256 4.05083 4.08569 4.09566 4.14435 Alpha virt. eigenvalues -- 4.16319 4.19404 4.24454 4.30297 4.33739 Alpha virt. eigenvalues -- 4.36645 4.42571 4.44914 4.57368 4.62027 Alpha virt. eigenvalues -- 4.78934 4.84128 5.04545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325964 0.288629 -0.048444 0.004067 -0.123042 0.338568 2 C 0.288629 5.183063 0.312064 -0.036282 0.017129 -0.035285 3 C -0.048444 0.312064 5.150102 0.288074 -0.105379 -0.006198 4 C 0.004067 -0.036282 0.288074 4.404812 0.215052 -0.000324 5 N -0.123042 0.017129 -0.105379 0.215052 7.301189 0.211460 6 C 0.338568 -0.035285 -0.006198 -0.000324 0.211460 4.322690 7 O -0.074474 0.001461 0.000201 0.001186 -0.092090 0.619184 8 H 0.006704 -0.000891 0.005996 -0.011763 0.270023 -0.008511 9 O -0.000478 0.003919 -0.080350 0.596458 -0.091956 0.001734 10 N 0.004478 -0.053400 0.250246 -0.038112 0.000927 0.000085 11 C 0.000015 -0.000307 -0.022050 0.002815 -0.000093 -0.000009 12 O 0.000006 -0.000803 0.008450 0.000018 -0.000001 -0.000000 13 C 0.000006 -0.000600 0.008105 -0.000131 0.000001 0.000000 14 C -0.000006 -0.000047 0.005785 -0.000177 -0.000013 0.000001 15 C 0.000039 -0.001113 -0.036166 0.002511 -0.000009 -0.000043 16 O -0.000072 -0.001523 0.006982 0.009130 -0.001458 0.000016 17 C -0.000000 0.000005 0.000005 -0.000008 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000002 -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 C -0.000000 0.000003 -0.000088 0.000001 -0.000000 0.000000 21 H -0.000000 0.000000 -0.000008 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000006 -0.000001 0.000000 0.000000 25 H -0.000634 -0.039734 0.357904 -0.031180 0.002810 0.000145 26 H -0.037052 0.372362 -0.028079 -0.004300 0.001506 -0.003091 27 H -0.025004 0.357064 -0.021223 0.003306 -0.000343 0.003230 28 H 0.356667 -0.041975 -0.002481 -0.000781 0.000657 -0.027635 29 H 0.360593 -0.024410 0.003574 0.000102 0.003622 -0.020175 7 8 9 10 11 12 1 C -0.074474 0.006704 -0.000478 0.004478 0.000015 0.000006 2 C 0.001461 -0.000891 0.003919 -0.053400 -0.000307 -0.000803 3 C 0.000201 0.005996 -0.080350 0.250246 -0.022050 0.008450 4 C 0.001186 -0.011763 0.596458 -0.038112 0.002815 0.000018 5 N -0.092090 0.270023 -0.091956 0.000927 -0.000093 -0.000001 6 C 0.619184 -0.008511 0.001734 0.000085 -0.000009 -0.000000 7 O 8.007632 0.005743 -0.000024 0.000000 -0.000000 -0.000000 8 H 0.005743 0.370785 0.004731 -0.000113 0.000001 -0.000000 9 O -0.000024 0.004731 8.020524 0.002268 0.000507 0.000005 10 N 0.000000 -0.000113 0.002268 7.471729 0.180710 -0.129049 11 C -0.000000 0.000001 0.000507 0.180710 4.759541 0.621334 12 O -0.000000 -0.000000 0.000005 -0.129049 0.621334 8.093830 13 C 0.000000 0.000000 -0.000046 -0.105946 0.162039 -0.117827 14 C -0.000000 -0.000000 -0.000044 -0.115408 0.064521 0.008975 15 C 0.000000 -0.000036 0.001566 0.194728 -0.165207 -0.002566 16 O 0.000000 0.000035 -0.000961 -0.126803 -0.001830 -0.000068 17 C -0.000000 -0.000000 0.000000 0.011133 0.028863 -0.000246 18 C 0.000000 -0.000000 0.000000 -0.000127 -0.001092 0.000004 19 C -0.000000 -0.000000 0.000000 -0.000167 0.015786 0.000998 20 C 0.000000 0.000000 -0.000000 0.012027 -0.142890 0.002821 21 H 0.000000 0.000000 -0.000000 0.000226 -0.004068 0.008284 22 H -0.000000 0.000000 -0.000000 0.000002 -0.000353 0.000001 23 H -0.000000 0.000000 0.000000 0.000002 0.000031 0.000000 24 H -0.000000 -0.000000 0.000000 0.000178 -0.000153 0.000002 25 H 0.000006 -0.000163 -0.000595 -0.036841 0.000764 0.011995 26 H 0.000214 -0.000128 -0.000039 -0.007265 -0.000032 0.000006 27 H -0.000069 0.000023 -0.000047 -0.003031 0.001965 0.000917 28 H 0.000217 -0.000269 -0.000054 0.000147 -0.000004 -0.000002 29 H 0.001559 -0.000087 0.000000 -0.000091 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000006 -0.000006 0.000039 -0.000072 -0.000000 0.000000 2 C -0.000600 -0.000047 -0.001113 -0.001523 0.000005 -0.000000 3 C 0.008105 0.005785 -0.036166 0.006982 0.000005 0.000002 4 C -0.000131 -0.000177 0.002511 0.009130 -0.000008 -0.000000 5 N 0.000001 -0.000013 -0.000009 -0.001458 0.000000 0.000000 6 C 0.000000 0.000001 -0.000043 0.000016 -0.000000 -0.000000 7 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 -0.000036 0.000035 -0.000000 -0.000000 9 O -0.000046 -0.000044 0.001566 -0.000961 0.000000 0.000000 10 N -0.105946 -0.115408 0.194728 -0.126803 0.011133 -0.000127 11 C 0.162039 0.064521 -0.165207 -0.001830 0.028863 -0.001092 12 O -0.117827 0.008975 -0.002566 -0.000068 -0.000246 0.000004 13 C 5.181210 0.352352 0.059118 0.008353 -0.081030 -0.050388 14 C 0.352352 5.165760 0.163037 -0.111230 0.465626 0.007883 15 C 0.059118 0.163037 4.765032 0.606387 -0.146614 0.015703 16 O 0.008353 -0.111230 0.606387 8.113284 0.001706 0.000822 17 C -0.081030 0.465626 -0.146614 0.001706 5.242871 0.444394 18 C -0.050388 0.007883 0.015703 0.000822 0.444394 4.913227 19 C 0.009708 -0.048502 -0.001185 0.000002 -0.017444 0.538645 20 C 0.462120 -0.085654 0.029459 -0.000236 -0.079342 -0.019288 21 H -0.030952 0.005457 -0.000125 0.000001 0.000217 0.004203 22 H 0.001292 0.001731 0.000034 0.000000 0.003694 -0.037142 23 H 0.001797 0.001539 -0.000342 0.000001 -0.038669 0.357133 24 H 0.005657 -0.029634 -0.003599 0.007096 0.347830 -0.042070 25 H 0.000741 -0.000033 0.003317 -0.000054 0.000006 -0.000000 26 H -0.000100 0.000249 0.004742 0.003749 -0.000000 -0.000000 27 H 0.000025 -0.000008 -0.000187 0.000062 0.000000 0.000000 28 H -0.000000 0.000000 0.000007 -0.000001 0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000003 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000088 -0.000008 -0.000000 -0.000000 -0.000006 4 C -0.000000 0.000001 -0.000000 0.000000 -0.000000 -0.000001 5 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 7 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 9 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 10 N -0.000167 0.012027 0.000226 0.000002 0.000002 0.000178 11 C 0.015786 -0.142890 -0.004068 -0.000353 0.000031 -0.000153 12 O 0.000998 0.002821 0.008284 0.000001 0.000000 0.000002 13 C 0.009708 0.462120 -0.030952 0.001292 0.001797 0.005657 14 C -0.048502 -0.085654 0.005457 0.001731 0.001539 -0.029634 15 C -0.001185 0.029459 -0.000125 0.000034 -0.000342 -0.003599 16 O 0.000002 -0.000236 0.000001 0.000000 0.000001 0.007096 17 C -0.017444 -0.079342 0.000217 0.003694 -0.038669 0.347830 18 C 0.538645 -0.019288 0.004203 -0.037142 0.357133 -0.042070 19 C 4.911181 0.438867 -0.043399 0.356847 -0.038308 0.003773 20 C 0.438867 5.244650 0.349502 -0.038156 0.004078 0.000272 21 H -0.043399 0.349502 0.539370 -0.004415 -0.000142 0.000021 22 H 0.356847 -0.038156 -0.004415 0.576146 -0.006614 -0.000124 23 H -0.038308 0.004078 -0.000142 -0.006614 0.578341 -0.004284 24 H 0.003773 0.000272 0.000021 -0.000124 -0.004284 0.539046 25 H -0.000000 -0.000027 -0.000003 -0.000000 0.000000 -0.000000 26 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 -0.000001 27 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000634 -0.037052 -0.025004 0.356667 0.360593 2 C -0.039734 0.372362 0.357064 -0.041975 -0.024410 3 C 0.357904 -0.028079 -0.021223 -0.002481 0.003574 4 C -0.031180 -0.004300 0.003306 -0.000781 0.000102 5 N 0.002810 0.001506 -0.000343 0.000657 0.003622 6 C 0.000145 -0.003091 0.003230 -0.027635 -0.020175 7 O 0.000006 0.000214 -0.000069 0.000217 0.001559 8 H -0.000163 -0.000128 0.000023 -0.000269 -0.000087 9 O -0.000595 -0.000039 -0.000047 -0.000054 0.000000 10 N -0.036841 -0.007265 -0.003031 0.000147 -0.000091 11 C 0.000764 -0.000032 0.001965 -0.000004 -0.000000 12 O 0.011995 0.000006 0.000917 -0.000002 0.000000 13 C 0.000741 -0.000100 0.000025 -0.000000 -0.000000 14 C -0.000033 0.000249 -0.000008 0.000000 -0.000000 15 C 0.003317 0.004742 -0.000187 0.000007 -0.000003 16 O -0.000054 0.003749 0.000062 -0.000001 0.000000 17 C 0.000006 -0.000000 0.000000 0.000000 0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000027 0.000001 -0.000001 -0.000000 0.000000 21 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 25 H 0.519864 0.003916 -0.005798 0.004454 -0.000185 26 H 0.003916 0.542479 -0.032220 0.004969 -0.002409 27 H -0.005798 -0.032220 0.559602 -0.004683 -0.002324 28 H 0.004454 0.004969 -0.004683 0.561479 -0.024008 29 H -0.000185 -0.002409 -0.002324 -0.024008 0.517549 Mulliken charges: 1 1 C -0.376529 2 C -0.299329 3 C -0.047016 4 C 0.595528 5 N -0.609992 6 C 0.604158 7 O -0.470745 8 H 0.357921 9 O -0.457116 10 N -0.512533 11 C 0.499194 12 O -0.507083 13 C 0.134494 14 C 0.147841 15 C 0.511514 16 O -0.513389 17 C -0.182998 18 C -0.131908 19 C -0.126804 20 C -0.178118 21 H 0.175831 22 H 0.147057 23 H 0.145437 24 H 0.175998 25 H 0.209326 26 H 0.180522 27 H 0.168746 28 H 0.173299 29 H 0.186693 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016537 2 C 0.049940 3 C 0.162310 4 C 0.595528 5 N -0.252071 6 C 0.604158 7 O -0.470745 9 O -0.457116 10 N -0.512533 11 C 0.499194 12 O -0.507083 13 C 0.134494 14 C 0.147841 15 C 0.511514 16 O -0.513389 17 C -0.007000 18 C 0.013529 19 C 0.020253 20 C -0.002287 Electronic spatial extent (au): = 5133.0887 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0990 Y= 0.8037 Z= -1.9458 Tot= 4.6080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6738 YY= -109.8522 ZZ= -110.5998 XY= -11.6707 XZ= -3.3056 YZ= -3.7794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3681 YY= -3.8103 ZZ= -4.5578 XY= -11.6707 XZ= -3.3056 YZ= -3.7794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 168.3960 YYY= -22.9717 ZZZ= -16.6204 XYY= -9.4375 XXY= 21.3315 XXZ= 22.2701 XZZ= -9.1893 YZZ= 2.0980 YYZ= 2.7595 XYZ= 15.4567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5399.2534 YYYY= -912.4481 ZZZZ= -555.3031 XXXY= -132.8184 XXXZ= -194.4149 YYYX= -19.0716 YYYZ= -10.5314 ZZZX= 44.0651 ZZZY= -0.5116 XXYY= -937.9966 XXZZ= -991.8606 YYZZ= -224.1517 XXYZ= -43.8249 YYXZ= -30.4411 ZZXY= 6.4826 N-N= 1.415102048537D+03 E-N=-4.956693359379D+03 KE= 9.051949303935D+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 0.000043335 -0.009611889 0.004205835 2 6 -0.016133091 -0.002614637 0.001935460 3 6 -0.008802295 -0.015500071 -0.010786153 4 6 0.003248401 0.005384565 0.004609231 5 7 -0.002897915 -0.002148686 0.004339857 6 6 -0.011957439 -0.008328038 -0.016819808 7 8 -0.005291113 0.008340697 -0.008111964 8 1 -0.001768885 -0.005412645 -0.000041487 9 8 0.006462439 0.000019773 0.009303076 10 7 0.008363144 0.013463071 0.081879458 11 6 0.016730007 -0.148969772 -0.084930136 12 8 0.003191795 -0.044146821 -0.009203654 13 6 -0.002948400 0.042119023 0.020416662 14 6 0.005827459 -0.030780831 0.045718370 15 6 -0.011617686 0.101609728 -0.136955158 16 8 -0.006514238 0.042333243 -0.026000724 17 6 -0.005879885 0.057056474 -0.002621742 18 6 -0.006911814 0.049571023 0.051872193 19 6 0.000502718 -0.023247827 0.067120412 20 6 0.005731448 -0.057920750 0.018552757 21 1 -0.000220862 0.012072563 -0.003288700 22 1 -0.000541549 0.009758760 -0.012522422 23 1 0.001876233 -0.009686731 -0.007641503 24 1 0.002025576 -0.014009010 0.003486008 25 1 -0.002686492 0.010806536 0.007455394 26 1 0.011740567 -0.007921365 -0.002857969 27 1 0.007826700 0.009235291 -0.003007617 28 1 -0.007311840 0.011136474 0.000841104 29 1 0.017913683 0.007391854 0.003053218 ------------------------------------------------------------------- Cartesian Forces: Max 0.148969772 RMS 0.033315596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108526111 RMS 0.022481433 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00355 0.00712 0.00826 0.01018 0.01405 Eigenvalues --- 0.01567 0.01751 0.02012 0.02210 0.02326 Eigenvalues --- 0.02373 0.02647 0.02655 0.02692 0.02707 Eigenvalues --- 0.02758 0.02777 0.02811 0.02861 0.02890 Eigenvalues --- 0.03375 0.03596 0.04348 0.04943 0.05544 Eigenvalues --- 0.06256 0.06590 0.07713 0.08117 0.08770 Eigenvalues --- 0.11180 0.15436 0.15852 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.19024 0.21045 0.21996 Eigenvalues --- 0.22612 0.23153 0.24319 0.24521 0.24865 Eigenvalues --- 0.24963 0.24977 0.24997 0.24998 0.24999 Eigenvalues --- 0.26983 0.27388 0.28137 0.29077 0.31293 Eigenvalues --- 0.31599 0.31843 0.31909 0.32049 0.32358 Eigenvalues --- 0.32804 0.32897 0.33285 0.42205 0.43205 Eigenvalues --- 0.44073 0.44182 0.45352 0.47705 0.48510 Eigenvalues --- 0.50120 0.51653 0.52574 0.54049 0.54209 Eigenvalues --- 0.56935 0.57949 0.98919 0.99787 1.00003 Eigenvalues --- 1.00616 RFO step: Lambda=-1.54393101D-01 EMin= 3.54688508D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.03281761 RMS(Int)= 0.00065243 Iteration 2 RMS(Cart)= 0.00154915 RMS(Int)= 0.00022100 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00022100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90083 0.00124 0.00000 0.00172 0.00174 2.90257 R2 2.88838 -0.00543 0.00000 -0.00779 -0.00778 2.88059 R3 2.12156 -0.01292 0.00000 -0.01513 -0.01513 2.10643 R4 2.11583 -0.01832 0.00000 -0.02130 -0.02130 2.09453 R5 2.91489 -0.00055 0.00000 -0.00177 -0.00180 2.91310 R6 2.11131 -0.01328 0.00000 -0.01537 -0.01537 2.09594 R7 2.10754 -0.01222 0.00000 -0.01408 -0.01408 2.09346 R8 2.91902 -0.00083 0.00000 -0.00059 -0.00061 2.91841 R9 2.68663 0.00594 0.00000 0.00564 0.00564 2.69227 R10 2.11011 -0.01188 0.00000 -0.01373 -0.01373 2.09638 R11 2.61090 0.01039 0.00000 0.00992 0.00992 2.62082 R12 2.28393 0.00803 0.00000 0.00378 0.00378 2.28771 R13 2.61401 0.01140 0.00000 0.00994 0.00995 2.62396 R14 1.92938 -0.00489 0.00000 -0.00449 -0.00449 1.92489 R15 2.28637 0.01224 0.00000 0.00580 0.00580 2.29217 R16 2.60239 0.04169 0.00000 0.03319 0.03385 2.63625 R17 2.60149 0.04153 0.00000 0.03303 0.03370 2.63519 R18 2.29075 0.04487 0.00000 0.02147 0.02147 2.31222 R19 2.55965 0.10810 0.00000 0.08565 0.08542 2.64507 R20 2.56577 0.06769 0.00000 0.05749 0.05659 2.62236 R21 2.51760 0.06503 0.00000 0.04870 0.04868 2.56628 R22 2.55699 0.10853 0.00000 0.08563 0.08540 2.64239 R23 2.52579 0.06263 0.00000 0.04711 0.04708 2.57287 R24 2.28724 0.05002 0.00000 0.02375 0.02375 2.31099 R25 2.56409 0.04759 0.00000 0.03678 0.03680 2.60089 R26 2.09233 -0.01456 0.00000 -0.01648 -0.01648 2.07585 R27 2.56767 0.04552 0.00000 0.03500 0.03504 2.60271 R28 2.09397 -0.01218 0.00000 -0.01381 -0.01381 2.08016 R29 2.54933 0.05786 0.00000 0.04437 0.04440 2.59373 R30 2.10193 -0.01507 0.00000 -0.01725 -0.01725 2.08469 R31 2.08553 -0.01244 0.00000 -0.01397 -0.01397 2.07156 A1 1.89708 0.00641 0.00000 0.01062 0.01067 1.90775 A2 1.88755 -0.00040 0.00000 0.00268 0.00267 1.89023 A3 1.95371 0.00285 0.00000 0.00529 0.00531 1.95902 A4 1.88938 -0.00039 0.00000 -0.00230 -0.00239 1.88699 A5 1.96183 -0.00917 0.00000 -0.01676 -0.01678 1.94505 A6 1.87177 0.00075 0.00000 0.00066 0.00060 1.87237 A7 1.90122 0.00552 0.00000 0.00676 0.00676 1.90798 A8 1.91160 -0.00183 0.00000 -0.00007 -0.00004 1.91157 A9 1.92673 0.00143 0.00000 0.00313 0.00312 1.92985 A10 1.96327 -0.00388 0.00000 -0.01011 -0.01014 1.95313 A11 1.91054 -0.00372 0.00000 -0.00399 -0.00400 1.90654 A12 1.85025 0.00237 0.00000 0.00426 0.00422 1.85447 A13 1.99921 -0.00290 0.00000 -0.00523 -0.00525 1.99396 A14 1.93096 0.00773 0.00000 0.01394 0.01396 1.94492 A15 1.87163 0.00233 0.00000 0.00663 0.00667 1.87830 A16 1.94519 -0.00441 0.00000 -0.00923 -0.00922 1.93597 A17 1.83068 0.00186 0.00000 0.00457 0.00456 1.83524 A18 1.87797 -0.00496 0.00000 -0.01125 -0.01132 1.86665 A19 2.02906 -0.00298 0.00000 -0.00299 -0.00303 2.02603 A20 2.14682 -0.00566 0.00000 -0.00818 -0.00816 2.13866 A21 2.10729 0.00863 0.00000 0.01116 0.01118 2.11847 A22 2.16658 0.00918 0.00000 0.01518 0.01518 2.18175 A23 2.04241 -0.00403 0.00000 -0.00663 -0.00663 2.03578 A24 2.04047 -0.00482 0.00000 -0.00785 -0.00784 2.03262 A25 2.03489 -0.01191 0.00000 -0.01723 -0.01725 2.01764 A26 2.14649 0.00623 0.00000 0.00926 0.00925 2.15574 A27 2.09800 0.00597 0.00000 0.00880 0.00878 2.10678 A28 2.31209 -0.04686 0.00000 -0.06044 -0.06108 2.25102 A29 2.33668 -0.04757 0.00000 -0.06141 -0.06204 2.27464 A30 1.62451 0.09410 0.00000 0.12179 0.12309 1.74761 A31 2.10470 0.02831 0.00000 0.03886 0.03868 2.14338 A32 2.08790 -0.06919 0.00000 -0.09473 -0.09438 1.99352 A33 2.09048 0.04088 0.00000 0.05587 0.05570 2.14617 A34 1.81125 0.02237 0.00000 0.03395 0.03295 1.84419 A35 2.30015 -0.00671 0.00000 -0.01396 -0.01329 2.28687 A36 2.17148 -0.01564 0.00000 -0.01996 -0.01963 2.15185 A37 1.80836 0.02183 0.00000 0.03364 0.03265 1.84101 A38 2.13959 -0.00813 0.00000 -0.01061 -0.01030 2.12929 A39 2.33477 -0.01369 0.00000 -0.02300 -0.02231 2.31245 A40 2.09129 -0.06917 0.00000 -0.09468 -0.09434 1.99696 A41 2.09303 0.03120 0.00000 0.04276 0.04259 2.13562 A42 2.09877 0.03796 0.00000 0.05191 0.05173 2.15050 A43 1.97991 0.01663 0.00000 0.02401 0.02380 2.00371 A44 2.14084 -0.00761 0.00000 -0.01079 -0.01068 2.13015 A45 2.16244 -0.00901 0.00000 -0.01322 -0.01312 2.14932 A46 2.15732 -0.00553 0.00000 -0.01123 -0.01137 2.14595 A47 2.05013 0.00554 0.00000 0.01046 0.01053 2.06066 A48 2.07544 0.00000 0.00000 0.00082 0.00089 2.07633 A49 2.13470 -0.00126 0.00000 -0.00411 -0.00423 2.13047 A50 2.10079 -0.00465 0.00000 -0.00713 -0.00707 2.09372 A51 2.04753 0.00592 0.00000 0.01127 0.01133 2.05886 A52 1.98258 0.01399 0.00000 0.02203 0.02186 2.00444 A53 2.14779 -0.00823 0.00000 -0.01317 -0.01309 2.13471 A54 2.15281 -0.00576 0.00000 -0.00886 -0.00878 2.14404 D1 -1.05600 -0.00302 0.00000 -0.00262 -0.00257 -1.05857 D2 1.09795 -0.00542 0.00000 -0.01082 -0.01080 1.08715 D3 3.12889 -0.00279 0.00000 -0.00388 -0.00386 3.12503 D4 0.99155 -0.00022 0.00000 0.00190 0.00193 0.99349 D5 -3.13768 -0.00262 0.00000 -0.00631 -0.00629 3.13921 D6 -1.10674 0.00001 0.00000 0.00063 0.00064 -1.10609 D7 3.04978 0.00211 0.00000 0.00749 0.00751 3.05729 D8 -1.07945 -0.00029 0.00000 -0.00071 -0.00072 -1.08017 D9 0.95149 0.00234 0.00000 0.00623 0.00622 0.95771 D10 0.69721 -0.00323 0.00000 -0.00712 -0.00707 0.69014 D11 -2.53811 0.00057 0.00000 0.00343 0.00347 -2.53464 D12 -1.34918 -0.00603 0.00000 -0.01482 -0.01477 -1.36395 D13 1.69869 -0.00223 0.00000 -0.00427 -0.00424 1.69445 D14 2.86982 -0.00124 0.00000 -0.00416 -0.00418 2.86564 D15 -0.36550 0.00256 0.00000 0.00639 0.00635 -0.35915 D16 0.69701 -0.00131 0.00000 -0.00023 -0.00021 0.69680 D17 2.91330 -0.00311 0.00000 -0.00521 -0.00522 2.90808 D18 -1.32658 -0.00351 0.00000 -0.00729 -0.00724 -1.33382 D19 -1.42582 -0.00030 0.00000 0.00180 0.00183 -1.42399 D20 0.79047 -0.00209 0.00000 -0.00317 -0.00318 0.78728 D21 2.83378 -0.00249 0.00000 -0.00526 -0.00520 2.82857 D22 2.80527 0.00156 0.00000 0.00533 0.00533 2.81059 D23 -1.26163 -0.00023 0.00000 0.00035 0.00032 -1.26131 D24 0.78168 -0.00063 0.00000 -0.00173 -0.00171 0.77997 D25 0.05839 -0.00310 0.00000 -0.00946 -0.00944 0.04896 D26 -3.07691 -0.00197 0.00000 -0.00833 -0.00832 -3.08523 D27 -2.15057 -0.00754 0.00000 -0.01637 -0.01638 -2.16695 D28 0.99731 -0.00641 0.00000 -0.01524 -0.01527 0.98205 D29 2.10551 -0.00058 0.00000 -0.00117 -0.00114 2.10437 D30 -1.02979 0.00054 0.00000 -0.00004 -0.00003 -1.02982 D31 1.65555 0.00501 0.00000 0.01057 0.01070 1.66626 D32 -1.29295 -0.00088 0.00000 -0.00055 -0.00068 -1.29363 D33 -2.38181 0.00383 0.00000 0.00743 0.00750 -2.37431 D34 0.95288 -0.00205 0.00000 -0.00369 -0.00389 0.94898 D35 -0.38385 0.00087 0.00000 0.00155 0.00175 -0.38209 D36 2.95084 -0.00501 0.00000 -0.00957 -0.00963 2.94120 D37 -0.50262 0.00224 0.00000 0.00630 0.00630 -0.49632 D38 2.92433 0.00179 0.00000 0.00489 0.00489 2.92922 D39 2.63283 0.00108 0.00000 0.00512 0.00513 2.63796 D40 -0.22340 0.00063 0.00000 0.00371 0.00371 -0.21969 D41 0.10535 0.00054 0.00000 0.00155 0.00155 0.10690 D42 -2.94528 -0.00320 0.00000 -0.00877 -0.00874 -2.95402 D43 2.96188 0.00110 0.00000 0.00314 0.00313 2.96501 D44 -0.08875 -0.00263 0.00000 -0.00718 -0.00716 -0.09591 D45 0.08003 0.00129 0.00000 0.00012 0.00023 0.08026 D46 -3.04533 0.00113 0.00000 -0.00001 0.00011 -3.04522 D47 3.08266 -0.00160 0.00000 -0.00110 -0.00122 3.08144 D48 -0.04270 -0.00177 0.00000 -0.00123 -0.00133 -0.04403 D49 3.05126 -0.00136 0.00000 -0.00046 -0.00054 3.05072 D50 -0.07531 -0.00111 0.00000 0.00009 -0.00002 -0.07533 D51 0.05189 0.00120 0.00000 0.00026 0.00044 0.05233 D52 -3.07468 0.00144 0.00000 0.00081 0.00096 -3.07372 D53 0.02216 -0.00008 0.00000 -0.00055 -0.00061 0.02155 D54 3.13740 0.00025 0.00000 0.00070 0.00065 3.13805 D55 -3.10334 -0.00014 0.00000 -0.00054 -0.00056 -3.10390 D56 0.01190 0.00019 0.00000 0.00071 0.00070 0.01261 D57 0.01192 0.00021 0.00000 0.00005 -0.00000 0.01192 D58 3.12476 0.00031 0.00000 0.00084 0.00085 3.12560 D59 -3.10586 -0.00020 0.00000 -0.00112 -0.00118 -3.10703 D60 0.00698 -0.00010 0.00000 -0.00032 -0.00033 0.00665 D61 3.13837 0.00014 0.00000 0.00062 0.00064 3.13901 D62 -0.00073 -0.00011 0.00000 -0.00016 -0.00014 -0.00087 D63 -0.03425 0.00103 0.00000 0.00278 0.00277 -0.03148 D64 3.10984 0.00077 0.00000 0.00200 0.00198 3.11182 D65 -0.04479 0.00079 0.00000 0.00215 0.00215 -0.04264 D66 3.08173 0.00048 0.00000 0.00151 0.00153 3.08326 D67 3.13036 0.00040 0.00000 0.00071 0.00069 3.13105 D68 -0.02631 0.00009 0.00000 0.00006 0.00007 -0.02624 D69 0.02437 -0.00083 0.00000 -0.00224 -0.00223 0.02215 D70 -3.11892 -0.00059 0.00000 -0.00157 -0.00156 -3.12048 D71 3.12726 0.00002 0.00000 0.00000 0.00001 3.12726 D72 -0.01604 0.00026 0.00000 0.00067 0.00068 -0.01536 D73 -0.02779 0.00071 0.00000 0.00220 0.00221 -0.02558 D74 3.14049 0.00003 0.00000 0.00005 0.00005 3.14054 D75 3.11553 0.00047 0.00000 0.00152 0.00153 3.11705 D76 0.00063 -0.00021 0.00000 -0.00064 -0.00063 -0.00001 D77 0.00021 0.00009 0.00000 0.00019 0.00018 0.00040 D78 -3.12093 -0.00062 0.00000 -0.00188 -0.00188 -3.12281 D79 3.11475 0.00085 0.00000 0.00251 0.00250 3.11725 D80 -0.00640 0.00015 0.00000 0.00044 0.00044 -0.00596 D81 0.03033 -0.00077 0.00000 -0.00244 -0.00245 0.02788 D82 -3.11376 -0.00052 0.00000 -0.00166 -0.00167 -3.11543 D83 -3.13112 -0.00020 0.00000 -0.00062 -0.00063 -3.13175 D84 0.00797 0.00005 0.00000 0.00015 0.00015 0.00812 Item Value Threshold Converged? Maximum Force 0.108526 0.000450 NO RMS Force 0.022481 0.000300 NO Maximum Displacement 0.172378 0.001800 NO RMS Displacement 0.032599 0.001200 NO Predicted change in Energy=-6.847364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001407 0.004062 -0.008454 2 6 0 -0.002743 -0.002164 1.527503 3 6 0 1.450615 -0.004273 2.041413 4 6 0 2.408555 0.902662 1.238383 5 7 0 1.834869 1.638283 0.212138 6 6 0 0.707883 1.260063 -0.505424 7 8 0 0.383023 1.858424 -1.509275 8 1 0 2.406888 2.375415 -0.196508 9 8 0 3.593689 0.970035 1.476055 10 7 0 1.511390 0.296958 3.432566 11 6 0 1.568487 -0.577512 4.518006 12 8 0 1.655674 -1.791009 4.387806 13 6 0 1.496937 0.051374 5.766432 14 6 0 1.358429 1.405489 5.496456 15 6 0 1.339024 1.508007 4.102062 16 8 0 1.168521 2.564585 3.510356 17 6 0 1.239073 2.330419 6.488401 18 6 0 1.294550 1.818603 7.764825 19 6 0 1.428500 0.473214 8.027369 20 6 0 1.517290 -0.459629 7.024475 21 1 0 1.600127 -1.535325 7.218688 22 1 0 1.449873 0.114899 9.070507 23 1 0 1.204543 2.519982 8.608429 24 1 0 1.109862 3.400277 6.275346 25 1 0 1.849915 -1.031549 1.915167 26 1 0 -0.572163 0.873631 1.900202 27 1 0 -0.527043 -0.899228 1.911726 28 1 0 0.579920 -0.881305 -0.360522 29 1 0 -1.019710 -0.080590 -0.431130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535976 0.000000 3 C 2.510424 1.541544 0.000000 4 C 2.855949 2.591652 1.544357 0.000000 5 N 2.465952 2.792502 2.488350 1.386879 0.000000 6 C 1.524344 2.496197 2.938805 2.461887 1.388540 7 O 2.415937 3.582266 4.149311 3.544840 2.262650 8 H 3.383048 3.798870 3.403772 2.056190 1.018607 9 O 4.005166 3.725875 2.421089 1.210607 2.266603 10 N 3.769145 2.451803 1.424690 2.446675 3.503562 11 C 4.825227 3.426791 2.544801 3.694937 4.849867 12 O 5.028517 3.759209 2.956355 4.212073 5.406326 13 C 5.965581 4.496712 3.725723 4.696697 5.786420 14 C 5.840337 4.425704 3.732727 4.414384 5.310857 15 C 4.576834 3.272508 2.558461 3.116248 3.923563 16 O 4.505602 3.448443 2.972609 3.075960 3.490028 17 C 7.010911 5.620814 5.027051 5.564968 6.342358 18 C 8.086324 6.625884 6.008717 6.683891 7.574136 19 C 8.175032 6.672533 6.005011 6.872792 7.912039 20 C 7.209369 5.721579 5.004269 6.010744 7.135126 21 H 7.560238 6.108138 5.400986 6.508562 7.695364 22 H 9.194448 7.682493 7.030104 7.929805 8.996645 23 H 9.056934 7.613032 7.039753 7.640873 8.465955 24 H 7.228353 5.946133 5.443644 5.770241 6.355529 25 H 2.861781 2.154590 1.109357 2.123979 3.166786 26 H 2.174420 1.109126 2.209590 3.053445 3.037771 27 H 2.186844 1.107810 2.174602 3.509692 3.860853 28 H 1.114677 2.162643 2.701219 3.013793 2.872484 29 H 1.108377 2.208306 3.495969 3.937900 3.393661 6 7 8 9 10 6 C 0.000000 7 O 1.212966 0.000000 8 H 2.055738 2.467117 0.000000 9 O 3.512585 4.473233 2.486173 0.000000 10 N 4.132912 5.304072 4.276924 2.935462 0.000000 11 C 5.417765 6.608119 5.625775 3.968603 1.395041 12 O 5.843890 7.050786 6.240140 4.456182 2.300632 13 C 6.435815 7.579060 6.464196 4.862884 2.346796 14 C 6.038784 7.087795 5.869400 4.620566 2.347739 15 C 4.657118 5.702968 4.513362 3.502691 1.394480 16 O 4.247405 5.129558 3.912822 3.544349 2.294720 17 C 7.095168 8.057197 6.786297 5.702497 3.680658 18 C 8.309823 9.318873 8.057925 6.749425 4.596835 19 C 8.599243 9.693267 8.497515 6.917701 4.598930 20 C 7.766071 8.915426 7.808422 6.094287 3.670732 21 H 8.262699 9.443316 8.421987 6.574872 4.207119 22 H 9.672663 10.775428 9.586625 7.937437 5.641215 23 H 9.213923 10.172536 8.887826 7.679916 5.641414 24 H 7.121863 7.969061 6.679634 5.925257 4.227672 25 H 3.523490 4.714925 4.046825 2.690707 2.045001 26 H 2.752250 3.675151 3.940341 4.188498 2.649883 27 H 3.468457 4.487329 4.876052 4.545809 2.810520 28 H 2.150077 2.977335 3.737772 3.985383 4.079639 29 H 2.188023 2.624849 4.222390 5.101432 4.634345 11 12 13 14 15 11 C 0.000000 12 O 1.223572 0.000000 13 C 1.399708 2.306552 0.000000 14 C 2.221211 3.396330 1.387695 0.000000 15 C 2.138937 3.326473 2.217395 1.398291 0.000000 16 O 3.323869 4.469725 3.393223 2.307414 1.222925 17 C 3.528035 4.644591 2.404532 1.361505 2.526057 18 C 4.044532 4.956205 2.675375 2.306565 3.676177 19 C 3.665958 4.292404 2.300971 2.698068 4.060399 20 C 2.509761 2.956983 1.358017 2.416349 3.527586 21 H 2.865674 2.842947 2.153441 3.416560 4.363874 22 H 4.606383 5.059894 3.305021 3.801030 5.161248 23 H 5.143781 6.049944 3.775773 3.309102 4.620554 24 H 4.372800 5.550691 3.409394 2.155837 2.890737 25 H 2.657089 2.593926 4.016162 4.359626 3.390113 26 H 3.679823 4.272206 4.461503 4.116199 2.983832 27 H 3.359679 3.419137 4.456332 4.660151 3.751608 28 H 4.986942 4.952921 6.265012 6.335589 5.118565 29 H 5.607106 5.771079 6.690343 6.557457 5.351364 16 17 18 19 20 16 O 0.000000 17 C 2.988071 0.000000 18 C 4.321213 1.376332 0.000000 19 C 4.984459 2.419404 1.377296 0.000000 20 C 4.649359 2.854670 2.405841 1.372543 0.000000 21 H 5.545022 3.950652 3.411814 2.172015 1.096222 22 H 6.082385 3.408847 2.152102 1.103169 2.126234 23 H 5.098395 2.128766 1.100773 2.139404 3.388923 24 H 2.889116 1.098492 2.180447 3.426195 3.952981 25 H 3.992631 5.708802 6.530719 6.308797 5.151967 26 H 2.912370 5.143381 6.226667 6.457953 5.692237 27 H 4.174752 5.873307 6.705488 6.565732 5.523834 28 H 5.215775 7.593247 8.591941 8.538825 7.456182 29 H 5.226912 7.667788 8.725617 8.823074 7.884547 21 22 23 24 25 21 H 0.000000 22 H 2.484964 0.000000 23 H 4.305041 2.461327 0.000000 24 H 5.048803 4.326921 2.495428 0.000000 25 H 5.333246 7.257635 7.604580 6.260984 0.000000 26 H 6.229623 7.488496 7.132142 5.324944 3.081622 27 H 5.752679 7.495652 7.715907 6.340850 2.380640 28 H 7.675479 9.523316 9.612543 7.915019 2.610406 29 H 8.215808 9.819275 9.665604 7.850371 3.826771 26 27 28 29 26 H 0.000000 27 H 1.773471 0.000000 28 H 3.085121 2.527607 0.000000 29 H 2.558505 2.530190 1.790236 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.366267 0.916657 -1.133661 2 6 0 -1.834225 0.857700 -1.226356 3 6 0 -1.239288 0.797321 0.194476 4 6 0 -2.025972 -0.101091 1.173771 5 7 0 -3.114440 -0.776094 0.641754 6 6 0 -3.877284 -0.336348 -0.431902 7 8 0 -4.923288 -0.882178 -0.713384 8 1 0 -3.522120 -1.510896 1.217448 9 8 0 -1.724802 -0.211620 2.341097 10 7 0 0.138457 0.435646 0.167104 11 6 0 1.262845 1.261247 0.183682 12 8 0 1.191354 2.476269 0.309142 13 6 0 2.476311 0.582109 0.024143 14 6 0 2.139558 -0.754903 -0.133007 15 6 0 0.743142 -0.797473 -0.074450 16 8 0 0.096779 -1.822762 -0.237366 17 6 0 3.081463 -1.717462 -0.332988 18 6 0 4.380279 -1.262119 -0.338300 19 6 0 4.708977 0.066622 -0.185493 20 6 0 3.754771 1.038404 -0.015182 21 1 0 4.000543 2.102135 0.083688 22 1 0 5.766418 0.379534 -0.215278 23 1 0 5.185730 -1.995932 -0.494727 24 1 0 2.814529 -2.773265 -0.476902 25 1 0 -1.297370 1.817467 0.626451 26 1 0 -1.533282 -0.016880 -1.838486 27 1 0 -1.441161 1.751932 -1.748939 28 1 0 -3.645696 1.799666 -0.513404 29 1 0 -3.841920 1.047720 -2.126171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863323 0.2237571 0.2086407 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1403.6397932094 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.20D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 0.007461 -0.000928 0.000098 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.831511745 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0083 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 0.001374635 -0.006880063 0.005066531 2 6 -0.011623949 -0.001569381 0.000761877 3 6 -0.006740397 -0.011383478 -0.012168966 4 6 0.002651232 0.003500138 0.003280722 5 7 -0.001525689 -0.002349754 0.002605034 6 6 -0.008850490 -0.005669335 -0.014019330 7 8 -0.002328842 0.004954685 -0.002439452 8 1 -0.000420380 -0.003551935 -0.000546271 9 8 0.002428080 0.001874504 0.006213971 10 7 0.004424979 0.010945758 0.064017451 11 6 0.010420127 -0.095842606 -0.052250241 12 8 0.000813259 -0.007626214 -0.006142186 13 6 -0.003179512 0.035206439 0.010471968 14 6 0.004374228 -0.029481372 0.030637772 15 6 -0.008425317 0.066893116 -0.086160061 16 8 -0.000824622 0.007532962 -0.008945859 17 6 -0.002340636 0.026915118 -0.004674830 18 6 -0.004571707 0.028932698 0.030132194 19 6 -0.000027157 -0.014473329 0.037756103 20 6 0.003529399 -0.027582932 0.007278989 21 1 0.000096977 0.007428669 -0.002090721 22 1 -0.000363624 0.006494989 -0.008590621 23 1 0.001413590 -0.006675125 -0.005360261 24 1 0.001410085 -0.008722045 0.002150532 25 1 -0.001553500 0.007002558 0.005214480 26 1 0.008387759 -0.004578991 -0.001619305 27 1 0.005214028 0.005756799 -0.002154565 28 1 -0.004998000 0.007410874 -0.000210598 29 1 0.011235446 0.005537252 0.001785640 ------------------------------------------------------------------- Cartesian Forces: Max 0.095842606 RMS 0.021016316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060535337 RMS 0.011878081 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.44D-02 DEPred=-6.85D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0987D-01 Trust test= 9.41D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00706 0.00830 0.01018 0.01405 Eigenvalues --- 0.01570 0.01771 0.02009 0.02190 0.02330 Eigenvalues --- 0.02380 0.02647 0.02659 0.02694 0.02709 Eigenvalues --- 0.02757 0.02776 0.02811 0.02860 0.02889 Eigenvalues --- 0.03359 0.03584 0.04321 0.04935 0.05493 Eigenvalues --- 0.06193 0.06652 0.07766 0.08190 0.08883 Eigenvalues --- 0.11233 0.15457 0.15835 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.19000 0.21039 0.21997 Eigenvalues --- 0.22614 0.23153 0.24451 0.24512 0.24730 Eigenvalues --- 0.24899 0.24979 0.24997 0.24999 0.26993 Eigenvalues --- 0.27385 0.27821 0.28142 0.29082 0.31267 Eigenvalues --- 0.31569 0.31820 0.31895 0.32033 0.32320 Eigenvalues --- 0.32771 0.32887 0.33277 0.42094 0.43219 Eigenvalues --- 0.44182 0.44992 0.45308 0.47737 0.48505 Eigenvalues --- 0.50167 0.51621 0.52454 0.54018 0.55765 Eigenvalues --- 0.57191 0.59660 0.99302 0.99989 1.00606 Eigenvalues --- 1.04749 RFO step: Lambda=-1.62775645D-02 EMin= 3.54934075D-03 Quartic linear search produced a step of 1.43976. Iteration 1 RMS(Cart)= 0.08133250 RMS(Int)= 0.00400166 Iteration 2 RMS(Cart)= 0.00768549 RMS(Int)= 0.00133222 Iteration 3 RMS(Cart)= 0.00002247 RMS(Int)= 0.00133213 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00133213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90257 0.00023 0.00251 -0.00071 0.00250 2.90507 R2 2.88059 -0.00380 -0.01121 -0.00939 -0.02024 2.86036 R3 2.10643 -0.00841 -0.02178 -0.01198 -0.03376 2.07267 R4 2.09453 -0.01145 -0.03067 -0.01333 -0.04400 2.05053 R5 2.91310 -0.00040 -0.00259 -0.00392 -0.00744 2.90565 R6 2.09594 -0.00847 -0.02213 -0.01073 -0.03286 2.06309 R7 2.09346 -0.00788 -0.02027 -0.01042 -0.03069 2.06277 R8 2.91841 -0.00011 -0.00087 0.00212 0.00053 2.91895 R9 2.69227 0.00831 0.00812 0.02841 0.03653 2.72880 R10 2.09638 -0.00764 -0.01977 -0.01003 -0.02980 2.06658 R11 2.62082 0.00568 0.01429 0.00188 0.01642 2.63724 R12 2.28771 0.00370 0.00545 -0.00183 0.00362 2.29133 R13 2.62396 0.00695 0.01433 0.00407 0.01882 2.64278 R14 1.92489 -0.00259 -0.00646 0.00020 -0.00626 1.91863 R15 2.29217 0.00509 0.00835 -0.00414 0.00421 2.29639 R16 2.63625 0.01687 0.04874 -0.02934 0.02309 2.65934 R17 2.63519 0.01630 0.04852 -0.03151 0.02072 2.65591 R18 2.31222 0.00827 0.03091 -0.04036 -0.00945 2.30277 R19 2.64507 0.05982 0.12298 0.00565 0.12718 2.77225 R20 2.62236 0.02439 0.08148 -0.05356 0.02299 2.64535 R21 2.56628 0.03199 0.07009 -0.01505 0.05477 2.62105 R22 2.64239 0.06054 0.12296 0.00777 0.12932 2.77171 R23 2.57287 0.03004 0.06779 -0.01766 0.04989 2.62276 R24 2.31099 0.01095 0.03420 -0.04048 -0.00629 2.30471 R25 2.60089 0.02500 0.05298 -0.00240 0.05085 2.65174 R26 2.07585 -0.00908 -0.02373 -0.00986 -0.03359 2.04226 R27 2.60271 0.02267 0.05045 -0.00675 0.04419 2.64691 R28 2.08016 -0.00848 -0.01988 -0.01451 -0.03439 2.04577 R29 2.59373 0.02987 0.06392 -0.00566 0.05850 2.65223 R30 2.08469 -0.01024 -0.02483 -0.01647 -0.04130 2.04339 R31 2.07156 -0.00765 -0.02011 -0.00757 -0.02768 2.04388 A1 1.90775 0.00461 0.01536 0.02827 0.04408 1.95183 A2 1.89023 0.00018 0.00385 0.02624 0.03013 1.92036 A3 1.95902 0.00196 0.00764 0.00282 0.01060 1.96961 A4 1.88699 -0.00069 -0.00345 -0.01279 -0.01863 1.86836 A5 1.94505 -0.00657 -0.02415 -0.04281 -0.06681 1.87824 A6 1.87237 0.00048 0.00087 -0.00112 -0.00160 1.87077 A7 1.90798 0.00362 0.00973 0.00796 0.01628 1.92426 A8 1.91157 -0.00079 -0.00005 0.01206 0.01294 1.92450 A9 1.92985 0.00070 0.00449 -0.00034 0.00397 1.93382 A10 1.95313 -0.00334 -0.01460 -0.04238 -0.05720 1.89593 A11 1.90654 -0.00211 -0.00576 0.00509 0.00022 1.90676 A12 1.85447 0.00182 0.00608 0.01763 0.02308 1.87756 A13 1.99396 -0.00234 -0.00756 -0.00697 -0.01662 1.97734 A14 1.94492 0.00549 0.02010 0.02065 0.04207 1.98699 A15 1.87830 0.00215 0.00960 0.03230 0.04244 1.92073 A16 1.93597 -0.00294 -0.01328 -0.02374 -0.03646 1.89951 A17 1.83524 0.00131 0.00656 0.01646 0.02283 1.85807 A18 1.86665 -0.00393 -0.01630 -0.03961 -0.05710 1.80955 A19 2.02603 -0.00154 -0.00437 0.00529 -0.00126 2.02477 A20 2.13866 -0.00279 -0.01175 -0.00135 -0.01217 2.12649 A21 2.11847 0.00433 0.01610 -0.00374 0.01325 2.13172 A22 2.18175 0.00610 0.02186 0.02662 0.04763 2.22939 A23 2.03578 -0.00284 -0.00954 -0.01211 -0.02167 2.01411 A24 2.03262 -0.00297 -0.01129 -0.00710 -0.01813 2.01449 A25 2.01764 -0.00777 -0.02483 -0.00793 -0.03536 1.98228 A26 2.15574 0.00510 0.01332 0.01742 0.02871 2.18445 A27 2.10678 0.00288 0.01265 -0.00171 0.00901 2.11580 A28 2.25102 -0.02715 -0.08793 -0.01922 -0.11048 2.14054 A29 2.27464 -0.02694 -0.08932 -0.01382 -0.10643 2.16821 A30 1.74761 0.05398 0.17722 0.03803 0.22154 1.96915 A31 2.14338 0.01321 0.05569 -0.01064 0.04409 2.18747 A32 1.99352 -0.03866 -0.13589 -0.03089 -0.16492 1.82859 A33 2.14617 0.02545 0.08019 0.04171 0.12094 2.26712 A34 1.84419 0.01177 0.04744 0.01169 0.05411 1.89830 A35 2.28687 -0.00404 -0.01913 -0.00619 -0.02152 2.26534 A36 2.15185 -0.00773 -0.02826 -0.00524 -0.03236 2.11948 A37 1.84101 0.01182 0.04701 0.01491 0.05692 1.89793 A38 2.12929 -0.00312 -0.01483 0.00130 -0.01239 2.11691 A39 2.31245 -0.00869 -0.03212 -0.01586 -0.04421 2.26824 A40 1.99696 -0.03894 -0.13582 -0.03322 -0.16714 1.82982 A41 2.13562 0.01466 0.06132 -0.01128 0.04907 2.18469 A42 2.15050 0.02429 0.07448 0.04462 0.11815 2.26865 A43 2.00371 0.01012 0.03427 0.01780 0.05106 2.05477 A44 2.13015 -0.00465 -0.01538 -0.00806 -0.02294 2.10721 A45 2.14932 -0.00547 -0.01889 -0.00974 -0.02812 2.12120 A46 2.14595 -0.00546 -0.01638 -0.01889 -0.03561 2.11034 A47 2.06066 0.00456 0.01516 0.01569 0.03092 2.09158 A48 2.07633 0.00091 0.00128 0.00359 0.00494 2.08127 A49 2.13047 -0.00263 -0.00609 -0.01245 -0.01889 2.11157 A50 2.09372 -0.00217 -0.01018 -0.00538 -0.01545 2.07827 A51 2.05886 0.00481 0.01632 0.01807 0.03449 2.09335 A52 2.00444 0.00885 0.03148 0.01843 0.04884 2.05328 A53 2.13471 -0.00521 -0.01884 -0.01149 -0.02981 2.10490 A54 2.14404 -0.00364 -0.01264 -0.00693 -0.01904 2.12500 D1 -1.05857 -0.00165 -0.00371 0.02707 0.02432 -1.03425 D2 1.08715 -0.00396 -0.01555 -0.01263 -0.02796 1.05920 D3 3.12503 -0.00180 -0.00556 0.01588 0.01087 3.13590 D4 0.99349 0.00019 0.00278 0.04238 0.04623 1.03972 D5 3.13921 -0.00211 -0.00906 0.00269 -0.00605 3.13317 D6 -1.10609 0.00004 0.00093 0.03120 0.03278 -1.07332 D7 3.05729 0.00206 0.01081 0.05953 0.07096 3.12825 D8 -1.08017 -0.00024 -0.00103 0.01983 0.01869 -1.06148 D9 0.95771 0.00191 0.00895 0.04835 0.05751 1.01522 D10 0.69014 -0.00244 -0.01018 -0.06929 -0.07892 0.61123 D11 -2.53464 0.00060 0.00499 0.03709 0.04303 -2.49162 D12 -1.36395 -0.00481 -0.02127 -0.10904 -0.12937 -1.49332 D13 1.69445 -0.00178 -0.00610 -0.00267 -0.00742 1.68703 D14 2.86564 -0.00119 -0.00602 -0.07519 -0.08184 2.78380 D15 -0.35915 0.00184 0.00915 0.03119 0.04011 -0.31904 D16 0.69680 -0.00067 -0.00030 0.04922 0.04929 0.74609 D17 2.90808 -0.00194 -0.00752 0.02852 0.02089 2.92897 D18 -1.33382 -0.00236 -0.01043 0.01153 0.00217 -1.33165 D19 -1.42399 0.00004 0.00263 0.05640 0.05946 -1.36453 D20 0.78728 -0.00124 -0.00458 0.03570 0.03107 0.81835 D21 2.82857 -0.00165 -0.00749 0.01871 0.01235 2.84092 D22 2.81059 0.00113 0.00767 0.05689 0.06461 2.87520 D23 -1.26131 -0.00014 0.00045 0.03620 0.03621 -1.22510 D24 0.77997 -0.00056 -0.00246 0.01921 0.01749 0.79747 D25 0.04896 -0.00275 -0.01359 -0.10907 -0.12165 -0.07269 D26 -3.08523 -0.00210 -0.01198 -0.13952 -0.15048 3.04748 D27 -2.16695 -0.00584 -0.02359 -0.11141 -0.13500 -2.30195 D28 0.98205 -0.00519 -0.02198 -0.14186 -0.16383 0.81822 D29 2.10437 -0.00054 -0.00165 -0.06261 -0.06361 2.04075 D30 -1.02982 0.00011 -0.00004 -0.09306 -0.09244 -1.12226 D31 1.66626 0.00379 0.01541 0.05336 0.06826 1.73451 D32 -1.29363 -0.00024 -0.00098 0.00453 0.00495 -1.28868 D33 -2.37431 0.00268 0.01079 0.04143 0.04943 -2.32488 D34 0.94898 -0.00135 -0.00560 -0.00740 -0.01387 0.93511 D35 -0.38209 0.00056 0.00252 0.02691 0.02986 -0.35223 D36 2.94120 -0.00346 -0.01387 -0.02192 -0.03344 2.90776 D37 -0.49632 0.00219 0.00907 0.07637 0.08594 -0.41038 D38 2.92922 0.00158 0.00704 0.04690 0.05431 2.98353 D39 2.63796 0.00151 0.00738 0.10645 0.11474 2.75270 D40 -0.21969 0.00091 0.00535 0.07698 0.08311 -0.13657 D41 0.10690 0.00031 0.00223 0.01751 0.01952 0.12642 D42 -2.95402 -0.00277 -0.01259 -0.08664 -0.09820 -3.05222 D43 2.96501 0.00093 0.00451 0.04619 0.05064 3.01565 D44 -0.09591 -0.00215 -0.01031 -0.05796 -0.06708 -0.16299 D45 0.08026 0.00070 0.00032 -0.01728 -0.01802 0.06224 D46 -3.04522 0.00037 0.00016 -0.02959 -0.02981 -3.07503 D47 3.08144 -0.00080 -0.00176 0.01766 0.01623 3.09767 D48 -0.04403 -0.00113 -0.00192 0.00535 0.00443 -0.03960 D49 3.05072 -0.00061 -0.00078 0.02570 0.02596 3.07668 D50 -0.07533 -0.00069 -0.00003 0.01687 0.01784 -0.05749 D51 0.05233 0.00079 0.00063 -0.00940 -0.00911 0.04321 D52 -3.07372 0.00071 0.00138 -0.01822 -0.01723 -3.09096 D53 0.02155 -0.00006 -0.00088 -0.00071 -0.00228 0.01927 D54 3.13805 0.00027 0.00094 0.01097 0.01158 -3.13355 D55 -3.10390 -0.00026 -0.00080 -0.01250 -0.01383 -3.11772 D56 0.01261 0.00007 0.00101 -0.00081 0.00003 0.01264 D57 0.01192 0.00001 -0.00001 -0.00522 -0.00577 0.00615 D58 3.12560 0.00019 0.00122 0.00602 0.00757 3.13317 D59 -3.10703 -0.00033 -0.00170 -0.01572 -0.01830 -3.12533 D60 0.00665 -0.00015 -0.00047 -0.00448 -0.00496 0.00169 D61 3.13901 0.00022 0.00092 0.00848 0.00967 -3.13450 D62 -0.00087 0.00000 -0.00021 0.00310 0.00313 0.00226 D63 -0.03148 0.00085 0.00398 0.02214 0.02611 -0.00537 D64 3.11182 0.00063 0.00285 0.01675 0.01957 3.13139 D65 -0.04264 0.00052 0.00310 0.01031 0.01354 -0.02910 D66 3.08326 0.00049 0.00220 0.01865 0.02131 3.10457 D67 3.13105 0.00012 0.00100 -0.00311 -0.00232 3.12873 D68 -0.02624 0.00009 0.00011 0.00523 0.00545 -0.02078 D69 0.02215 -0.00062 -0.00320 -0.01563 -0.01880 0.00335 D70 -3.12048 -0.00046 -0.00224 -0.01241 -0.01466 -3.13514 D71 3.12726 0.00003 0.00001 -0.00025 -0.00032 3.12695 D72 -0.01536 0.00019 0.00097 0.00297 0.00383 -0.01154 D73 -0.02558 0.00066 0.00318 0.01787 0.02098 -0.00460 D74 3.14054 0.00001 0.00007 -0.00104 -0.00115 3.13939 D75 3.11705 0.00050 0.00220 0.01461 0.01681 3.13386 D76 -0.00001 -0.00015 -0.00091 -0.00430 -0.00533 -0.00533 D77 0.00040 0.00004 0.00027 0.00035 0.00050 0.00090 D78 -3.12281 -0.00057 -0.00270 -0.01515 -0.01760 -3.14041 D79 3.11725 0.00074 0.00360 0.01958 0.02286 3.14011 D80 -0.00596 0.00013 0.00063 0.00408 0.00475 -0.00121 D81 0.02788 -0.00074 -0.00353 -0.02022 -0.02380 0.00408 D82 -3.11543 -0.00052 -0.00240 -0.01481 -0.01719 -3.13262 D83 -3.13175 -0.00021 -0.00090 -0.00525 -0.00605 -3.13779 D84 0.00812 0.00001 0.00022 0.00016 0.00057 0.00869 Item Value Threshold Converged? Maximum Force 0.060535 0.000450 NO RMS Force 0.011878 0.000300 NO Maximum Displacement 0.432857 0.001800 NO RMS Displacement 0.082782 0.001200 NO Predicted change in Energy=-3.111298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008261 -0.001566 -0.035044 2 6 0 -0.037244 0.022546 1.501390 3 6 0 1.388669 0.004685 2.076440 4 6 0 2.362392 0.938432 1.324183 5 7 0 1.846575 1.581601 0.198185 6 6 0 0.765210 1.183847 -0.594431 7 8 0 0.471234 1.787011 -1.607581 8 1 0 2.441975 2.298461 -0.204848 9 8 0 3.499480 1.117675 1.705113 10 7 0 1.452786 0.303650 3.487719 11 6 0 1.565036 -0.696605 4.471220 12 8 0 1.681262 -1.889798 4.252808 13 6 0 1.503130 0.024768 5.747114 14 6 0 1.334661 1.389526 5.485088 15 6 0 1.274578 1.586721 4.032922 16 8 0 1.102439 2.606826 3.387031 17 6 0 1.233634 2.314195 6.515163 18 6 0 1.310208 1.835602 7.832041 19 6 0 1.477286 0.469556 8.092642 20 6 0 1.573958 -0.459331 7.044959 21 1 0 1.694889 -1.517723 7.231995 22 1 0 1.531467 0.133149 9.118867 23 1 0 1.237489 2.527312 8.661628 24 1 0 1.097752 3.365067 6.302666 25 1 0 1.808705 -1.002567 2.006109 26 1 0 -0.542834 0.924938 1.850618 27 1 0 -0.591274 -0.835609 1.886289 28 1 0 0.524412 -0.905225 -0.381433 29 1 0 -0.978749 -0.003344 -0.485857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537297 0.000000 3 C 2.522683 1.537605 0.000000 4 C 2.876287 2.574588 1.544639 0.000000 5 N 2.437255 2.770879 2.494832 1.395566 0.000000 6 C 1.513635 2.526859 2.985411 2.508446 1.398499 7 O 2.426154 3.610760 4.194090 3.590516 2.279155 8 H 3.352898 3.773270 3.402226 2.047913 1.015296 9 O 4.058258 3.707995 2.414986 1.212520 2.284328 10 N 3.819642 2.498942 1.444021 2.431300 3.550952 11 C 4.817991 3.450270 2.501575 3.634964 4.850599 12 O 4.974940 3.765717 2.900216 4.127913 5.340216 13 C 5.972325 4.516517 3.672512 4.597328 5.773412 14 C 5.845197 4.429515 3.679616 4.309622 5.315100 15 C 4.546929 3.252104 2.518666 2.990132 3.877166 16 O 4.439767 3.396030 2.927578 2.937067 3.431263 17 C 7.054750 5.657270 5.006010 5.487540 6.388788 18 C 8.182987 6.721603 6.040311 6.653137 7.656890 19 C 8.272803 6.777774 6.034786 6.842171 7.980945 20 C 7.265493 5.793042 4.993578 5.941603 7.149688 21 H 7.612707 6.181630 5.384352 6.432768 7.687867 22 H 9.280753 7.778113 7.045045 7.880102 9.043001 23 H 9.139930 7.692061 7.053453 7.591313 8.537869 24 H 7.258634 5.959271 5.407197 5.680947 6.403606 25 H 2.899984 2.170974 1.093588 2.130509 3.154037 26 H 2.172058 1.091738 2.151410 2.952567 2.978425 27 H 2.178667 1.091570 2.159265 3.491035 3.825664 28 H 1.096812 2.172841 2.759713 3.112293 2.875479 29 H 1.085092 2.199148 3.488567 3.914896 3.310954 6 7 8 9 10 6 C 0.000000 7 O 1.215196 0.000000 8 H 2.050776 2.472461 0.000000 9 O 3.573306 4.537866 2.482040 0.000000 10 N 4.232193 5.396840 4.311939 2.833598 0.000000 11 C 5.462292 6.657069 5.621837 3.832105 1.407261 12 O 5.812243 7.023336 6.163676 4.340687 2.334262 13 C 6.488696 7.632945 6.440261 4.638710 2.277098 14 C 6.109593 7.156078 5.867510 4.364465 2.276524 15 C 4.672704 5.700944 4.452874 3.254057 1.405446 16 O 4.241536 5.100654 3.845912 3.285152 2.331845 17 C 7.214114 8.175461 6.827803 5.449982 3.640844 18 C 8.469194 9.476957 8.129374 6.545807 4.608725 19 C 8.745428 9.840842 8.551250 6.731260 4.607977 20 C 7.855851 9.007136 7.805035 5.891396 3.640162 21 H 8.331611 9.516129 8.392141 6.383440 4.170806 22 H 9.799963 10.904863 9.615054 7.733441 5.634278 23 H 9.364965 10.324332 8.950841 7.449616 5.635633 24 H 7.241426 8.090413 6.729957 5.653014 4.173997 25 H 3.554167 4.757030 4.023202 2.728506 2.007000 26 H 2.785009 3.705488 3.875640 4.049521 2.654919 27 H 3.474510 4.496019 4.836925 4.536784 2.835607 28 H 2.113664 2.958784 3.737892 4.158946 4.158556 29 H 2.112487 2.562437 4.132629 5.109948 4.668609 11 12 13 14 15 11 C 0.000000 12 O 1.218574 0.000000 13 C 1.467009 2.435209 0.000000 14 C 2.330867 3.520314 1.399859 0.000000 15 C 2.343085 3.507126 2.330319 1.466724 0.000000 16 O 3.507437 4.615651 3.521018 2.436717 1.219598 17 C 3.654100 4.795016 2.429816 1.387903 2.586970 18 C 4.215701 5.179498 2.768260 2.389095 3.807429 19 C 3.805566 4.511373 2.387469 2.768759 4.215504 20 C 2.584669 3.139085 1.387001 2.430789 3.653536 21 H 2.883224 3.002363 2.149633 3.410798 4.477533 22 H 4.721254 5.271933 3.373614 3.849879 5.295819 23 H 5.297211 6.256636 3.850673 3.375560 4.723452 24 H 4.479925 5.670627 3.410362 2.151122 2.888861 25 H 2.495948 2.418899 3.891517 4.248543 3.331318 26 H 3.733640 4.317391 4.492099 4.117062 2.916059 27 H 3.369104 3.446179 4.475795 4.648849 3.735923 28 H 4.967359 4.876871 6.275497 6.351256 5.124361 29 H 5.614629 5.752331 6.708982 6.553177 5.293879 16 17 18 19 20 16 O 0.000000 17 C 3.144528 0.000000 18 C 4.516201 1.403240 0.000000 19 C 5.181815 2.439365 1.400683 0.000000 20 C 4.796258 2.844108 2.440447 1.403502 0.000000 21 H 5.669802 3.925583 3.428239 2.176543 1.081573 22 H 6.257562 3.409536 2.145513 1.081315 2.157297 23 H 5.276924 2.157022 1.082573 2.148397 3.412751 24 H 3.012620 1.080718 2.173336 3.425208 3.924767 25 H 3.928546 5.627005 6.499630 6.270795 5.073482 26 H 2.810024 5.181106 6.327757 6.576559 5.777386 27 H 4.119617 5.888805 6.789917 6.670923 5.607289 28 H 5.183622 7.643998 8.694295 8.637589 7.513432 29 H 5.113080 7.699345 8.820912 8.935681 7.964762 21 22 23 24 25 21 H 0.000000 22 H 2.512443 0.000000 23 H 4.314553 2.455099 0.000000 24 H 5.006183 4.308642 2.507202 0.000000 25 H 5.252449 7.208192 7.555280 6.167826 0.000000 26 H 6.319274 7.599809 7.219903 5.335399 3.044535 27 H 5.853921 7.599651 7.781955 6.324782 2.408761 28 H 7.727190 9.609791 9.698852 7.952439 2.712792 29 H 8.307041 9.928269 9.746405 7.857613 3.870174 26 27 28 29 26 H 0.000000 27 H 1.761575 0.000000 28 H 3.077428 2.528273 0.000000 29 H 2.551636 2.543596 1.756071 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.396999 0.920961 -1.088015 2 6 0 -1.868742 0.839053 -1.232935 3 6 0 -1.205217 0.778096 0.152795 4 6 0 -1.932851 -0.163577 1.137534 5 7 0 -3.114531 -0.741624 0.671596 6 6 0 -3.956272 -0.270893 -0.341164 7 8 0 -5.009870 -0.822162 -0.591634 8 1 0 -3.508686 -1.465317 1.264669 9 8 0 -1.489129 -0.402362 2.240394 10 7 0 0.193769 0.422275 0.115045 11 6 0 1.222793 1.378371 0.200909 12 8 0 1.061501 2.573603 0.375056 13 6 0 2.461455 0.611037 0.030522 14 6 0 2.133314 -0.734779 -0.171236 15 6 0 0.673342 -0.872927 -0.145225 16 8 0 -0.023596 -1.859575 -0.313225 17 6 0 3.116013 -1.694006 -0.372388 18 6 0 4.453720 -1.270296 -0.362838 19 6 0 4.780407 0.076917 -0.162328 20 6 0 3.780051 1.041211 0.035767 21 1 0 4.017797 2.085926 0.183579 22 1 0 5.821011 0.370829 -0.161718 23 1 0 5.247878 -1.990261 -0.514254 24 1 0 2.852250 -2.729632 -0.533196 25 1 0 -1.207478 1.769894 0.613518 26 1 0 -1.589407 -0.055484 -1.792997 27 1 0 -1.484249 1.702888 -1.778351 28 1 0 -3.672790 1.816234 -0.517557 29 1 0 -3.908322 0.979322 -2.043299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9832053 0.2225630 0.2056842 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1395.2657104571 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.66D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999911 -0.012236 -0.005074 -0.001325 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.868334876 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0091 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 0.003599228 -0.001492268 0.001860291 2 6 0.002527817 0.001341263 -0.000449049 3 6 0.003421106 -0.001023113 -0.006455791 4 6 -0.001753636 0.001165751 0.001839593 5 7 0.005101055 -0.003479353 -0.003320785 6 6 -0.005646891 0.007368840 0.006128094 7 8 0.003001600 -0.003191732 0.000073633 8 1 0.001431146 0.000134850 -0.000312812 9 8 -0.000669075 0.002802033 -0.000639474 10 7 -0.005152456 -0.001018950 -0.005216566 11 6 0.002357880 -0.007156814 -0.009215656 12 8 -0.000739321 0.005748038 0.000082034 13 6 -0.000685093 0.005039830 0.014257429 14 6 0.000104440 0.000860696 0.016139341 15 6 0.000003201 0.004129404 -0.011797805 16 8 0.000335397 -0.005994525 0.002997340 17 6 0.000333086 -0.003138761 0.001647533 18 6 0.000288772 -0.002556013 -0.003685964 19 6 -0.000067468 0.001188818 -0.004398714 20 6 -0.000450391 0.003311063 0.000994665 21 1 0.000654787 -0.002642410 0.000792405 22 1 0.000150751 -0.001835870 0.002940945 23 1 -0.000223219 0.001951765 0.001537274 24 1 -0.000227307 0.003332717 -0.000737157 25 1 0.000002148 -0.002517911 -0.003372571 26 1 -0.001715397 0.002324328 -0.000689508 27 1 -0.001011017 -0.001708966 0.000137959 28 1 -0.000205677 -0.003007281 -0.000243062 29 1 -0.004765466 0.000064572 -0.000893621 ------------------------------------------------------------------- Cartesian Forces: Max 0.016139341 RMS 0.003984098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014665200 RMS 0.002292994 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.68D-02 DEPred=-3.11D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 8.4853D-01 2.1006D+00 Trust test= 1.18D+00 RLast= 7.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00649 0.00837 0.01019 0.01402 Eigenvalues --- 0.01538 0.01788 0.01986 0.02148 0.02353 Eigenvalues --- 0.02409 0.02647 0.02663 0.02698 0.02714 Eigenvalues --- 0.02754 0.02775 0.02812 0.02859 0.02889 Eigenvalues --- 0.03296 0.03511 0.04218 0.04873 0.05297 Eigenvalues --- 0.05904 0.06921 0.07882 0.08505 0.09377 Eigenvalues --- 0.11414 0.15574 0.15811 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.19031 0.21051 0.22000 Eigenvalues --- 0.22419 0.23150 0.23924 0.24533 0.24804 Eigenvalues --- 0.24975 0.24993 0.24998 0.25009 0.26647 Eigenvalues --- 0.27130 0.27606 0.28152 0.29155 0.31302 Eigenvalues --- 0.31683 0.31860 0.31944 0.32054 0.32386 Eigenvalues --- 0.32803 0.32956 0.33334 0.41684 0.42807 Eigenvalues --- 0.44190 0.45309 0.46277 0.47029 0.47912 Eigenvalues --- 0.49794 0.50118 0.51533 0.53836 0.55285 Eigenvalues --- 0.57149 0.58955 0.99301 1.00004 1.00606 Eigenvalues --- 1.05083 RFO step: Lambda=-4.72744780D-03 EMin= 3.75304000D-03 Quartic linear search produced a step of -0.02122. Iteration 1 RMS(Cart)= 0.07354281 RMS(Int)= 0.00261524 Iteration 2 RMS(Cart)= 0.00337774 RMS(Int)= 0.00046094 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00046089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90507 -0.00292 -0.00005 -0.01107 -0.01096 2.89411 R2 2.86036 0.00180 0.00043 0.00602 0.00722 2.86758 R3 2.07267 0.00246 0.00072 0.00524 0.00596 2.07864 R4 2.05053 0.00471 0.00093 0.01123 0.01217 2.06269 R5 2.90565 0.00009 0.00016 -0.00175 -0.00182 2.90384 R6 2.06309 0.00250 0.00070 0.00527 0.00596 2.06905 R7 2.06277 0.00191 0.00065 0.00361 0.00426 2.06703 R8 2.91895 0.00087 -0.00001 0.00183 0.00109 2.92004 R9 2.72880 0.00630 -0.00078 0.01636 0.01559 2.74439 R10 2.06658 0.00254 0.00063 0.00559 0.00623 2.07281 R11 2.63724 -0.00242 -0.00035 -0.00313 -0.00381 2.63343 R12 2.29133 -0.00041 -0.00008 -0.00008 -0.00016 2.29117 R13 2.64278 -0.00005 -0.00040 0.00262 0.00257 2.64535 R14 1.91863 0.00106 0.00013 0.00182 0.00195 1.92058 R15 2.29639 -0.00237 -0.00009 -0.00187 -0.00196 2.29442 R16 2.65934 0.00203 -0.00049 0.00597 0.00543 2.66476 R17 2.65591 0.00209 -0.00044 0.00598 0.00548 2.66139 R18 2.30277 -0.00571 0.00020 -0.00525 -0.00505 2.29772 R19 2.77225 0.01453 -0.00270 0.03563 0.03295 2.80520 R20 2.64535 -0.00120 -0.00049 0.00176 0.00136 2.64671 R21 2.62105 -0.00008 -0.00116 0.00451 0.00335 2.62441 R22 2.77171 0.01467 -0.00274 0.03587 0.03315 2.80486 R23 2.62276 -0.00093 -0.00106 0.00276 0.00170 2.62446 R24 2.30471 -0.00665 0.00013 -0.00587 -0.00574 2.29897 R25 2.65174 -0.00141 -0.00108 0.00133 0.00024 2.65198 R26 2.04226 0.00341 0.00071 0.00763 0.00834 2.05060 R27 2.64691 0.00011 -0.00094 0.00366 0.00270 2.64961 R28 2.04577 0.00244 0.00073 0.00488 0.00561 2.05138 R29 2.65223 -0.00180 -0.00124 0.00143 0.00019 2.65242 R30 2.04339 0.00337 0.00088 0.00725 0.00813 2.05152 R31 2.04388 0.00280 0.00059 0.00612 0.00671 2.05059 A1 1.95183 -0.00107 -0.00094 -0.00363 -0.00411 1.94772 A2 1.92036 -0.00049 -0.00064 -0.00399 -0.00483 1.91553 A3 1.96961 -0.00040 -0.00022 -0.00495 -0.00523 1.96438 A4 1.86836 0.00097 0.00040 0.01415 0.01444 1.88280 A5 1.87824 0.00124 0.00142 0.00089 0.00212 1.88036 A6 1.87077 -0.00011 0.00003 -0.00127 -0.00121 1.86957 A7 1.92426 -0.00037 -0.00035 -0.00538 -0.00643 1.91783 A8 1.92450 0.00013 -0.00027 -0.00136 -0.00158 1.92292 A9 1.93382 -0.00116 -0.00008 -0.00971 -0.00944 1.92439 A10 1.89593 0.00037 0.00121 0.00952 0.01094 1.90687 A11 1.90676 0.00091 -0.00000 0.00167 0.00178 1.90854 A12 1.87756 0.00017 -0.00049 0.00593 0.00530 1.88285 A13 1.97734 0.00093 0.00035 0.00217 0.00106 1.97840 A14 1.98699 -0.00251 -0.00089 -0.00988 -0.01035 1.97664 A15 1.92073 -0.00020 -0.00090 -0.00494 -0.00543 1.91531 A16 1.89951 0.00104 0.00077 0.00701 0.00857 1.90808 A17 1.85807 -0.00060 -0.00048 -0.00667 -0.00695 1.85112 A18 1.80955 0.00147 0.00121 0.01329 0.01422 1.82377 A19 2.02477 -0.00010 0.00003 0.00367 0.00101 2.02578 A20 2.12649 0.00252 0.00026 0.00714 0.00785 2.13434 A21 2.13172 -0.00241 -0.00028 -0.00960 -0.00943 2.12229 A22 2.22939 -0.00096 -0.00101 0.00860 0.00643 2.23582 A23 2.01411 -0.00024 0.00046 -0.00498 -0.00435 2.00975 A24 2.01449 0.00141 0.00038 0.00596 0.00644 2.02093 A25 1.98228 0.00176 0.00075 0.01350 0.01218 1.99446 A26 2.18445 -0.00041 -0.00061 -0.00259 -0.00589 2.17857 A27 2.11580 -0.00126 -0.00019 -0.00654 -0.00935 2.10645 A28 2.14054 0.00184 0.00234 0.00048 0.00273 2.14327 A29 2.16821 0.00306 0.00226 0.00532 0.00749 2.17570 A30 1.96915 -0.00483 -0.00470 -0.00283 -0.00773 1.96141 A31 2.18747 -0.00348 -0.00094 -0.00913 -0.01007 2.17740 A32 1.82859 0.00474 0.00350 0.00536 0.00886 1.83746 A33 2.26712 -0.00126 -0.00257 0.00378 0.00121 2.26833 A34 1.89830 -0.00231 -0.00115 -0.00392 -0.00497 1.89333 A35 2.26534 0.00194 0.00046 0.00496 0.00533 2.27068 A36 2.11948 0.00037 0.00069 -0.00099 -0.00032 2.11916 A37 1.89793 -0.00221 -0.00121 -0.00330 -0.00441 1.89352 A38 2.11691 0.00062 0.00026 0.00124 0.00148 2.11839 A39 2.26824 0.00159 0.00094 0.00211 0.00297 2.27121 A40 1.82982 0.00462 0.00355 0.00492 0.00846 1.83829 A41 2.18469 -0.00304 -0.00104 -0.00716 -0.00821 2.17648 A42 2.26865 -0.00158 -0.00251 0.00219 -0.00033 2.26832 A43 2.05477 -0.00105 -0.00108 -0.00081 -0.00187 2.05290 A44 2.10721 0.00046 0.00049 0.00020 0.00068 2.10789 A45 2.12120 0.00059 0.00060 0.00061 0.00120 2.12240 A46 2.11034 0.00069 0.00076 0.00066 0.00142 2.11175 A47 2.09158 -0.00087 -0.00066 -0.00260 -0.00325 2.08833 A48 2.08127 0.00019 -0.00010 0.00194 0.00184 2.08311 A49 2.11157 0.00021 0.00040 -0.00021 0.00020 2.11177 A50 2.07827 0.00074 0.00033 0.00341 0.00374 2.08200 A51 2.09335 -0.00094 -0.00073 -0.00320 -0.00394 2.08941 A52 2.05328 -0.00083 -0.00104 0.00013 -0.00089 2.05239 A53 2.10490 0.00074 0.00063 0.00149 0.00211 2.10701 A54 2.12500 0.00009 0.00040 -0.00161 -0.00122 2.12378 D1 -1.03425 0.00057 -0.00052 0.00196 0.00155 -1.03270 D2 1.05920 0.00088 0.00059 0.00948 0.01003 1.06922 D3 3.13590 0.00044 -0.00023 0.00984 0.00966 -3.13763 D4 1.03972 0.00079 -0.00098 0.01472 0.01382 1.05354 D5 3.13317 0.00109 0.00013 0.02225 0.02229 -3.12773 D6 -1.07332 0.00066 -0.00070 0.02261 0.02193 -1.05139 D7 3.12825 0.00004 -0.00151 0.00708 0.00558 3.13384 D8 -1.06148 0.00035 -0.00040 0.01460 0.01406 -1.04743 D9 1.01522 -0.00009 -0.00122 0.01497 0.01369 1.02891 D10 0.61123 0.00082 0.00167 0.00268 0.00425 0.61548 D11 -2.49162 -0.00170 -0.00091 -0.12575 -0.12688 -2.61850 D12 -1.49332 0.00143 0.00275 0.00060 0.00331 -1.49001 D13 1.68703 -0.00109 0.00016 -0.12784 -0.12783 1.55920 D14 2.78380 0.00048 0.00174 -0.00534 -0.00356 2.78024 D15 -0.31904 -0.00204 -0.00085 -0.13377 -0.13470 -0.45374 D16 0.74609 0.00116 -0.00105 0.06635 0.06485 0.81094 D17 2.92897 0.00128 -0.00044 0.06956 0.06887 2.99784 D18 -1.33165 0.00144 -0.00005 0.07684 0.07672 -1.25493 D19 -1.36453 0.00100 -0.00126 0.06531 0.06387 -1.30066 D20 0.81835 0.00112 -0.00066 0.06852 0.06788 0.88624 D21 2.84092 0.00128 -0.00026 0.07581 0.07573 2.91665 D22 2.87520 0.00007 -0.00137 0.05191 0.05021 2.92541 D23 -1.22510 0.00019 -0.00077 0.05512 0.05423 -1.17087 D24 0.79747 0.00035 -0.00037 0.06240 0.06207 0.85954 D25 -0.07269 -0.00135 0.00258 -0.12370 -0.12131 -0.19400 D26 3.04748 -0.00087 0.00319 -0.06127 -0.05800 2.98949 D27 -2.30195 0.00043 0.00287 -0.11788 -0.11527 -2.41723 D28 0.81822 0.00091 0.00348 -0.05545 -0.05196 0.76626 D29 2.04075 -0.00143 0.00135 -0.13309 -0.13211 1.90864 D30 -1.12226 -0.00095 0.00196 -0.07065 -0.06880 -1.19105 D31 1.73451 0.00071 -0.00145 0.05367 0.05281 1.78733 D32 -1.28868 0.00021 -0.00011 0.02070 0.02101 -1.26767 D33 -2.32488 0.00089 -0.00105 0.05472 0.05324 -2.27164 D34 0.93511 0.00039 0.00029 0.02174 0.02143 0.95654 D35 -0.35223 0.00133 -0.00063 0.05633 0.05580 -0.29643 D36 2.90776 0.00083 0.00071 0.02335 0.02399 2.93175 D37 -0.41038 0.00263 -0.00182 0.14328 0.14099 -0.26939 D38 2.98353 0.00141 -0.00115 0.09553 0.09399 3.07752 D39 2.75270 0.00208 -0.00244 0.08042 0.07792 2.83062 D40 -0.13657 0.00086 -0.00176 0.03266 0.03092 -0.10566 D41 0.12642 -0.00185 -0.00041 -0.07602 -0.07673 0.04970 D42 -3.05222 0.00058 0.00208 0.04685 0.04850 -3.00371 D43 3.01565 -0.00082 -0.00107 -0.02959 -0.03079 2.98486 D44 -0.16299 0.00160 0.00142 0.09327 0.09444 -0.06855 D45 0.06224 -0.00063 0.00038 -0.02303 -0.02254 0.03970 D46 -3.07503 -0.00071 0.00063 -0.02564 -0.02491 -3.09994 D47 3.09767 0.00025 -0.00034 0.00702 0.00661 3.10428 D48 -0.03960 0.00017 -0.00009 0.00441 0.00424 -0.03536 D49 3.07668 0.00060 -0.00055 0.02476 0.02419 3.10087 D50 -0.05749 0.00079 -0.00038 0.03133 0.03090 -0.02659 D51 0.04321 -0.00020 0.00019 -0.00549 -0.00524 0.03797 D52 -3.09096 -0.00001 0.00037 0.00107 0.00147 -3.08949 D53 0.01927 -0.00002 0.00005 -0.00145 -0.00135 0.01792 D54 -3.13355 0.00012 -0.00025 0.00371 0.00349 -3.13006 D55 -3.11772 -0.00010 0.00029 -0.00418 -0.00386 -3.12158 D56 0.01264 0.00004 -0.00000 0.00097 0.00099 0.01363 D57 0.00615 -0.00006 0.00012 -0.00184 -0.00171 0.00444 D58 3.13317 0.00005 -0.00016 0.00197 0.00178 3.13496 D59 -3.12533 -0.00019 0.00039 -0.00653 -0.00610 -3.13143 D60 0.00169 -0.00009 0.00011 -0.00272 -0.00261 -0.00091 D61 -3.13450 -0.00003 -0.00021 -0.00090 -0.00112 -3.13562 D62 0.00226 0.00008 -0.00007 0.00178 0.00170 0.00396 D63 -0.00537 0.00011 -0.00055 0.00481 0.00425 -0.00112 D64 3.13139 0.00021 -0.00042 0.00749 0.00707 3.13846 D65 -0.02910 0.00006 -0.00029 0.00429 0.00400 -0.02510 D66 3.10457 -0.00015 -0.00045 -0.00277 -0.00324 3.10133 D67 3.12873 -0.00004 0.00005 0.00006 0.00013 3.12886 D68 -0.02078 -0.00025 -0.00012 -0.00699 -0.00711 -0.02790 D69 0.00335 0.00001 0.00040 -0.00121 -0.00081 0.00254 D70 -3.13514 -0.00010 0.00031 -0.00408 -0.00377 -3.13891 D71 3.12695 0.00010 0.00001 0.00344 0.00345 3.13039 D72 -0.01154 -0.00001 -0.00008 0.00057 0.00049 -0.01105 D73 -0.00460 0.00005 -0.00045 0.00287 0.00243 -0.00217 D74 3.13939 -0.00001 0.00002 -0.00035 -0.00031 3.13908 D75 3.13386 0.00016 -0.00036 0.00577 0.00541 3.13927 D76 -0.00533 0.00009 0.00011 0.00255 0.00267 -0.00266 D77 0.00090 -0.00003 -0.00001 -0.00072 -0.00072 0.00018 D78 -3.14041 -0.00003 0.00037 -0.00204 -0.00168 3.14110 D79 3.14011 0.00004 -0.00049 0.00248 0.00201 -3.14107 D80 -0.00121 0.00003 -0.00010 0.00115 0.00105 -0.00016 D81 0.00408 -0.00006 0.00051 -0.00311 -0.00261 0.00148 D82 -3.13262 -0.00016 0.00036 -0.00583 -0.00547 -3.13809 D83 -3.13779 -0.00005 0.00013 -0.00177 -0.00164 -3.13944 D84 0.00869 -0.00015 -0.00001 -0.00449 -0.00450 0.00419 Item Value Threshold Converged? Maximum Force 0.014665 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.343903 0.001800 NO RMS Displacement 0.073212 0.001200 NO Predicted change in Energy=-2.936131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007942 -0.005306 -0.037959 2 6 0 -0.060808 0.095703 1.489290 3 6 0 1.363163 0.054490 2.065383 4 6 0 2.350441 0.984806 1.325456 5 7 0 1.896721 1.529086 0.125508 6 6 0 0.799245 1.127230 -0.644990 7 8 0 0.605594 1.605025 -1.744257 8 1 0 2.533615 2.184014 -0.319869 9 8 0 3.471358 1.197354 1.735787 10 7 0 1.413889 0.335010 3.489401 11 6 0 1.569218 -0.674389 4.461748 12 8 0 1.714338 -1.856464 4.216694 13 6 0 1.510951 0.028451 5.767967 14 6 0 1.304037 1.392904 5.529081 15 6 0 1.217070 1.606199 4.062796 16 8 0 1.007293 2.625379 3.432489 17 6 0 1.198905 2.302051 6.573676 18 6 0 1.310526 1.806012 7.881698 19 6 0 1.518091 0.440089 8.120644 20 6 0 1.620666 -0.472046 7.058767 21 1 0 1.778041 -1.531804 7.230934 22 1 0 1.600833 0.086441 9.143703 23 1 0 1.235721 2.488026 8.722925 24 1 0 1.036110 3.356804 6.377444 25 1 0 1.771999 -0.958918 1.970472 26 1 0 -0.544791 1.030857 1.789357 27 1 0 -0.643543 -0.732042 1.903674 28 1 0 0.466496 -0.953255 -0.331607 29 1 0 -0.999848 0.012090 -0.493216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531498 0.000000 3 C 2.511484 1.536644 0.000000 4 C 2.898481 2.575163 1.545217 0.000000 5 N 2.451290 2.783237 2.494441 1.393549 0.000000 6 C 1.517457 2.521683 2.968989 2.511802 1.399861 7 O 2.425087 3.630147 4.182276 3.585011 2.273499 8 H 3.366320 3.790136 3.405035 2.044199 1.016329 9 O 4.086330 3.708179 2.420590 1.212437 2.276517 10 N 3.818336 2.496486 1.452271 2.445817 3.602045 11 C 4.814818 3.476426 2.513223 3.633120 4.874992 12 O 4.949253 3.794843 2.898828 4.103254 5.313475 13 C 6.001413 4.558731 3.705623 4.621175 5.851331 14 C 5.887972 4.457067 3.713765 4.351088 5.437686 15 C 4.573160 3.246152 2.533535 3.027158 3.996262 16 O 4.471602 3.363945 2.933444 2.989166 3.595702 17 C 7.105919 5.683822 5.040160 5.532176 6.531714 18 C 8.230443 6.757854 6.074546 6.688804 7.783238 19 C 8.312037 6.825422 6.069503 6.867612 8.077839 20 C 7.296145 5.845406 5.027667 5.960356 7.221553 21 H 7.639158 6.244728 5.419535 6.444814 7.737585 22 H 9.321989 7.832699 7.082380 7.905311 9.137648 23 H 9.193285 7.728497 7.089513 7.630518 8.675948 24 H 7.317871 5.977630 5.441150 5.733797 6.570230 25 H 2.848045 2.168627 1.096882 2.128074 3.099938 26 H 2.168162 1.094894 2.160965 2.932523 2.996266 27 H 2.168426 1.093827 2.161401 3.499406 3.837645 28 H 1.099967 2.166570 2.750477 3.170360 2.901123 29 H 1.091531 2.195248 3.483109 3.934232 3.327794 6 7 8 9 10 6 C 0.000000 7 O 1.214157 0.000000 8 H 2.056827 2.466044 0.000000 9 O 3.579554 4.526534 2.465478 0.000000 10 N 4.254243 5.445866 4.379856 2.837600 0.000000 11 C 5.469686 6.681228 5.653707 3.814764 1.410132 12 O 5.777178 6.981701 6.130015 4.309039 2.328472 13 C 6.545216 7.729086 6.538658 4.633357 2.301144 14 C 6.200366 7.309874 6.028925 4.373168 2.300326 15 C 4.750498 5.839158 4.612474 3.265568 1.408347 16 O 4.348974 5.291615 4.074881 3.315067 2.326876 17 C 7.324552 8.368146 7.022559 5.457981 3.664454 18 C 8.568930 9.653825 8.300875 6.543078 4.633228 19 C 8.821861 9.975269 8.678411 6.719754 4.633606 20 C 7.910770 9.101529 7.895087 5.877591 3.665306 21 H 8.370106 9.579582 8.449427 6.364924 4.197221 22 H 9.876451 11.038309 9.738022 7.720764 5.662849 23 H 9.476291 10.523243 9.140518 7.448758 5.661889 24 H 7.371681 8.319622 6.962181 5.669095 4.196993 25 H 3.484093 4.661922 3.962795 2.755432 2.027224 26 H 2.782403 3.760251 3.905790 4.019956 2.685290 27 H 3.469037 4.508839 4.851996 4.547875 2.808230 28 H 2.130104 2.925701 3.757070 4.234198 4.142135 29 H 2.122100 2.584569 4.151225 5.134685 4.668152 11 12 13 14 15 11 C 0.000000 12 O 1.215900 0.000000 13 C 1.484448 2.449637 0.000000 14 C 2.341628 3.528328 1.400576 0.000000 15 C 2.341849 3.501571 2.341637 1.484267 0.000000 16 O 3.501943 4.604542 3.528763 2.450051 1.216561 17 C 3.668319 4.807732 2.432242 1.388805 2.605582 18 C 4.232654 5.197023 2.769070 2.388620 3.825268 19 C 3.825205 4.533596 2.388427 2.769454 4.232795 20 C 2.605398 3.162716 1.388776 2.432742 3.668492 21 H 2.906399 3.032344 2.155459 3.416855 4.494313 22 H 4.743475 5.297470 3.377430 3.854922 5.317194 23 H 5.316927 6.277721 3.854483 3.377069 4.742865 24 H 4.494954 5.683925 3.416851 2.156017 2.907742 25 H 2.515658 2.419592 3.932430 4.291125 3.356425 26 H 3.810324 4.396845 4.589143 4.187455 2.933206 27 H 3.382806 3.489124 4.489205 4.631635 3.686606 28 H 4.926461 4.802076 6.265735 6.368171 5.140519 29 H 5.623435 5.748178 6.745872 6.594133 5.311605 16 17 18 19 20 16 O 0.000000 17 C 3.163591 0.000000 18 C 4.534178 1.403366 0.000000 19 C 5.197615 2.441699 1.402114 0.000000 20 C 4.808343 2.847597 2.441914 1.403600 0.000000 21 H 5.683696 3.932662 3.432648 2.178880 1.085125 22 H 6.278252 3.416945 2.152639 1.085616 2.158531 23 H 5.297145 2.157594 1.085542 2.153258 3.417547 24 H 3.034563 1.085132 2.177852 3.431949 3.932683 25 H 3.945815 5.670259 6.542200 6.312393 5.113775 26 H 2.766108 5.248439 6.415581 6.685034 5.891910 27 H 4.041635 5.865940 6.782100 6.685602 5.636420 28 H 5.221829 7.669183 8.705419 8.630632 7.495419 29 H 5.125335 7.747218 8.871029 8.984530 8.008366 21 22 23 24 25 21 H 0.000000 22 H 2.511733 0.000000 23 H 4.321942 2.465354 0.000000 24 H 5.017708 4.320459 2.509162 0.000000 25 H 5.291568 7.251021 7.600304 6.211955 0.000000 26 H 6.447754 7.718939 7.305335 5.381433 3.059334 27 H 5.906216 7.623986 7.771914 6.289238 2.427092 28 H 7.697200 9.599436 9.716926 7.994525 2.646495 29 H 8.352411 9.981947 9.801289 7.908110 3.833504 26 27 28 29 26 H 0.000000 27 H 1.769360 0.000000 28 H 3.075368 2.505515 0.000000 29 H 2.540689 2.534910 1.763001 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400296 0.895618 -1.122729 2 6 0 -1.882927 0.749007 -1.269636 3 6 0 -1.223902 0.719708 0.118205 4 6 0 -1.935721 -0.222814 1.114529 5 7 0 -3.177507 -0.712285 0.714072 6 6 0 -3.996736 -0.246400 -0.321025 7 8 0 -5.120719 -0.682191 -0.465681 8 1 0 -3.606649 -1.376021 1.352990 9 8 0 -1.468176 -0.489235 2.201002 10 7 0 0.190514 0.393201 0.074496 11 6 0 1.203349 1.365348 0.207037 12 8 0 1.006682 2.548344 0.407678 13 6 0 2.479816 0.624707 0.046821 14 6 0 2.183957 -0.723072 -0.193123 15 6 0 0.708804 -0.887148 -0.200322 16 8 0 0.033746 -1.877734 -0.407823 17 6 0 3.189787 -1.659888 -0.391779 18 6 0 4.517891 -1.209366 -0.340708 19 6 0 4.813895 0.139854 -0.100067 20 6 0 3.790774 1.080287 0.097167 21 1 0 4.007026 2.127635 0.280998 22 1 0 5.851251 0.458108 -0.065873 23 1 0 5.330143 -1.914084 -0.489100 24 1 0 2.949376 -2.701284 -0.579413 25 1 0 -1.261040 1.719828 0.567129 26 1 0 -1.642859 -0.176583 -1.802968 27 1 0 -1.475797 1.584330 -1.846643 28 1 0 -3.634088 1.834139 -0.598853 29 1 0 -3.912822 0.929010 -2.085871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0046001 0.2178529 0.2024530 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.2019039422 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.74D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.005036 0.000213 -0.002362 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.871041169 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396388 0.002429954 0.001577495 2 6 0.000246926 0.000161425 0.000807975 3 6 0.001508477 0.002113815 -0.000177902 4 6 -0.000440843 -0.002235563 -0.000367664 5 7 0.000051637 -0.001052054 0.001233185 6 6 0.005412010 -0.005281764 -0.003514801 7 8 -0.002117275 0.001912906 0.001538243 8 1 0.000018324 -0.000213220 -0.000286979 9 8 -0.000765014 0.003134605 0.001377060 10 7 -0.003015277 -0.001415999 -0.000286760 11 6 0.002222251 -0.001377007 -0.005229250 12 8 -0.000508040 0.002199341 0.001406429 13 6 -0.000455826 0.002631313 0.005194370 14 6 0.000268392 -0.000854087 0.005947268 15 6 -0.000034270 0.000090223 -0.006193712 16 8 0.000317317 -0.001946776 0.002071976 17 6 0.000165586 -0.001229599 0.000248685 18 6 0.000266587 -0.001624010 -0.002147870 19 6 -0.000032658 0.000742252 -0.002436470 20 6 -0.000379280 0.001422584 -0.000096669 21 1 0.000170467 -0.000251027 0.000229540 22 1 0.000016146 -0.000427055 0.000221191 23 1 -0.000088645 0.000383215 0.000188541 24 1 0.000034304 0.000307802 -0.000021344 25 1 -0.000526714 -0.000486253 -0.001046914 26 1 -0.000115551 0.000241020 -0.000069786 27 1 -0.000162231 -0.000126958 0.000889815 28 1 0.000127735 0.000599267 -0.001247535 29 1 -0.000788146 0.000151650 0.000191881 ------------------------------------------------------------------- Cartesian Forces: Max 0.006193712 RMS 0.001890558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003626849 RMS 0.000866053 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.71D-03 DEPred=-2.94D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 1.4270D+00 1.4065D+00 Trust test= 9.22D-01 RLast= 4.69D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00605 0.00873 0.01219 0.01387 Eigenvalues --- 0.01738 0.01949 0.02003 0.02155 0.02362 Eigenvalues --- 0.02412 0.02647 0.02663 0.02698 0.02714 Eigenvalues --- 0.02753 0.02775 0.02812 0.02859 0.02889 Eigenvalues --- 0.03338 0.03579 0.04334 0.04901 0.05362 Eigenvalues --- 0.05944 0.06867 0.07843 0.08585 0.09402 Eigenvalues --- 0.11392 0.15556 0.15815 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.18883 0.20834 0.21996 Eigenvalues --- 0.22334 0.23227 0.23935 0.24524 0.24755 Eigenvalues --- 0.24874 0.24927 0.24997 0.25006 0.26613 Eigenvalues --- 0.27285 0.27846 0.28104 0.29283 0.31327 Eigenvalues --- 0.31494 0.31828 0.31888 0.32024 0.32334 Eigenvalues --- 0.32769 0.32892 0.33270 0.39704 0.43153 Eigenvalues --- 0.44097 0.44343 0.45433 0.46259 0.47989 Eigenvalues --- 0.49349 0.50093 0.51541 0.53770 0.55287 Eigenvalues --- 0.57106 0.58614 0.99301 1.00004 1.00613 Eigenvalues --- 1.03679 RFO step: Lambda=-3.44479554D-03 EMin= 3.12343141D-03 Quartic linear search produced a step of 0.15484. Iteration 1 RMS(Cart)= 0.08585078 RMS(Int)= 0.00363114 Iteration 2 RMS(Cart)= 0.00501680 RMS(Int)= 0.00066335 Iteration 3 RMS(Cart)= 0.00002174 RMS(Int)= 0.00066318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89411 0.00044 -0.00170 -0.00084 -0.00257 2.89154 R2 2.86758 -0.00062 0.00112 0.00519 0.00719 2.87476 R3 2.07864 -0.00013 0.00092 0.00331 0.00424 2.08287 R4 2.06269 0.00064 0.00188 0.00920 0.01109 2.07378 R5 2.90384 -0.00053 -0.00028 -0.00359 -0.00452 2.89932 R6 2.06905 0.00024 0.00092 0.00447 0.00540 2.07445 R7 2.06703 0.00052 0.00066 0.00444 0.00510 2.07214 R8 2.92004 -0.00098 0.00017 -0.00672 -0.00743 2.91261 R9 2.74439 -0.00118 0.00241 0.00443 0.00684 2.75123 R10 2.07281 0.00034 0.00096 0.00490 0.00586 2.07867 R11 2.63343 -0.00100 -0.00059 -0.00587 -0.00646 2.62696 R12 2.29117 0.00031 -0.00002 0.00018 0.00015 2.29133 R13 2.64535 -0.00018 0.00040 0.00076 0.00192 2.64728 R14 1.92058 -0.00000 0.00030 0.00112 0.00142 1.92201 R15 2.29442 -0.00030 -0.00030 -0.00140 -0.00170 2.29272 R16 2.66476 -0.00103 0.00084 0.00035 0.00121 2.66598 R17 2.66139 -0.00147 0.00085 -0.00048 0.00040 2.66179 R18 2.29772 -0.00248 -0.00078 -0.00479 -0.00557 2.29215 R19 2.80520 0.00347 0.00510 0.02176 0.02685 2.83205 R20 2.64671 -0.00221 0.00021 -0.00312 -0.00294 2.64377 R21 2.62441 -0.00187 0.00052 -0.00232 -0.00179 2.62261 R22 2.80486 0.00363 0.00513 0.02206 0.02718 2.83204 R23 2.62446 -0.00197 0.00026 -0.00328 -0.00301 2.62145 R24 2.29897 -0.00276 -0.00089 -0.00547 -0.00636 2.29261 R25 2.65198 -0.00198 0.00004 -0.00452 -0.00448 2.64749 R26 2.05060 0.00030 0.00129 0.00588 0.00718 2.05778 R27 2.64961 -0.00135 0.00042 -0.00189 -0.00147 2.64814 R28 2.05138 0.00039 0.00087 0.00482 0.00569 2.05707 R29 2.65242 -0.00224 0.00003 -0.00505 -0.00502 2.64740 R30 2.05152 0.00035 0.00126 0.00613 0.00739 2.05891 R31 2.05059 0.00031 0.00104 0.00494 0.00598 2.05657 A1 1.94772 0.00037 -0.00064 0.01265 0.01117 1.95889 A2 1.91553 0.00097 -0.00075 0.00265 0.00206 1.91759 A3 1.96438 -0.00055 -0.00081 -0.00867 -0.00924 1.95514 A4 1.88280 -0.00147 0.00224 -0.00883 -0.00654 1.87626 A5 1.88036 0.00064 0.00033 0.00482 0.00565 1.88601 A6 1.86957 -0.00003 -0.00019 -0.00335 -0.00366 1.86590 A7 1.91783 0.00001 -0.00100 0.00146 -0.00183 1.91600 A8 1.92292 -0.00003 -0.00024 -0.00104 -0.00089 1.92202 A9 1.92439 0.00036 -0.00146 -0.00234 -0.00287 1.92152 A10 1.90687 -0.00036 0.00169 0.00132 0.00350 1.91037 A11 1.90854 0.00010 0.00028 0.00085 0.00198 1.91053 A12 1.88285 -0.00008 0.00082 -0.00022 0.00022 1.88307 A13 1.97840 0.00030 0.00016 -0.00272 -0.00546 1.97294 A14 1.97664 -0.00079 -0.00160 -0.00998 -0.01056 1.96608 A15 1.91531 0.00039 -0.00084 0.00101 0.00082 1.91612 A16 1.90808 0.00012 0.00133 0.00296 0.00568 1.91376 A17 1.85112 -0.00019 -0.00108 -0.00043 -0.00106 1.85006 A18 1.82377 0.00020 0.00220 0.01088 0.01253 1.83630 A19 2.02578 -0.00022 0.00016 -0.00485 -0.00826 2.01752 A20 2.13434 0.00085 0.00121 0.01074 0.01327 2.14761 A21 2.12229 -0.00059 -0.00146 -0.00408 -0.00423 2.11806 A22 2.23582 0.00073 0.00100 0.00779 0.00659 2.24241 A23 2.00975 -0.00014 -0.00067 -0.00093 -0.00152 2.00824 A24 2.02093 -0.00045 0.00100 0.00319 0.00424 2.02517 A25 1.99446 -0.00025 0.00189 0.01769 0.01649 2.01095 A26 2.17857 -0.00015 -0.00091 -0.00422 -0.00758 2.17099 A27 2.10645 0.00060 -0.00145 -0.00174 -0.00566 2.10079 A28 2.14327 0.00116 0.00042 0.00882 0.00885 2.15211 A29 2.17570 -0.00049 0.00116 0.00441 0.00517 2.18087 A30 1.96141 -0.00062 -0.00120 -0.01026 -0.01170 1.94972 A31 2.17740 0.00061 -0.00156 -0.00299 -0.00459 2.17281 A32 1.83746 0.00089 0.00137 0.01037 0.01181 1.84927 A33 2.26833 -0.00150 0.00019 -0.00739 -0.00724 2.26108 A34 1.89333 -0.00061 -0.00077 -0.00516 -0.00593 1.88741 A35 2.27068 0.00017 0.00083 0.00326 0.00406 2.27474 A36 2.11916 0.00044 -0.00005 0.00193 0.00188 2.12104 A37 1.89352 -0.00053 -0.00068 -0.00466 -0.00534 1.88818 A38 2.11839 0.00044 0.00023 0.00260 0.00283 2.12122 A39 2.27121 0.00009 0.00046 0.00210 0.00255 2.27376 A40 1.83829 0.00089 0.00131 0.01016 0.01155 1.84983 A41 2.17648 0.00041 -0.00127 -0.00286 -0.00418 2.17230 A42 2.26832 -0.00130 -0.00005 -0.00736 -0.00746 2.26086 A43 2.05290 -0.00077 -0.00029 -0.00508 -0.00537 2.04753 A44 2.10789 0.00042 0.00011 0.00260 0.00270 2.11059 A45 2.12240 0.00035 0.00019 0.00248 0.00266 2.12506 A46 2.11175 0.00032 0.00022 0.00305 0.00327 2.11502 A47 2.08833 -0.00035 -0.00050 -0.00426 -0.00476 2.08357 A48 2.08311 0.00003 0.00028 0.00120 0.00149 2.08460 A49 2.11177 0.00025 0.00003 0.00176 0.00178 2.11355 A50 2.08200 0.00021 0.00058 0.00363 0.00421 2.08622 A51 2.08941 -0.00046 -0.00061 -0.00539 -0.00600 2.08341 A52 2.05239 -0.00068 -0.00014 -0.00425 -0.00439 2.04800 A53 2.10701 0.00053 0.00033 0.00428 0.00461 2.11162 A54 2.12378 0.00015 -0.00019 -0.00002 -0.00022 2.12356 D1 -1.03270 0.00118 0.00024 0.05110 0.05195 -0.98075 D2 1.06922 0.00072 0.00155 0.05300 0.05455 1.12377 D3 -3.13763 0.00083 0.00150 0.05061 0.05248 -3.08515 D4 1.05354 0.00021 0.00214 0.04987 0.05228 1.10582 D5 -3.12773 -0.00025 0.00345 0.05177 0.05488 -3.07284 D6 -1.05139 -0.00014 0.00340 0.04938 0.05281 -0.99858 D7 3.13384 0.00048 0.00086 0.04186 0.04316 -3.10619 D8 -1.04743 0.00001 0.00218 0.04376 0.04576 -1.00166 D9 1.02891 0.00012 0.00212 0.04137 0.04369 1.07260 D10 0.61548 -0.00138 0.00066 -0.10239 -0.10180 0.51368 D11 -2.61850 0.00120 -0.01965 0.04313 0.02314 -2.59536 D12 -1.49001 -0.00185 0.00051 -0.10762 -0.10686 -1.59687 D13 1.55920 0.00073 -0.01979 0.03790 0.01808 1.57727 D14 2.78024 -0.00139 -0.00055 -0.10169 -0.10212 2.67812 D15 -0.45374 0.00119 -0.02086 0.04383 0.02281 -0.43092 D16 0.81094 0.00008 0.01004 0.07573 0.08481 0.89575 D17 2.99784 -0.00016 0.01066 0.06920 0.07939 3.07723 D18 -1.25493 -0.00014 0.01188 0.07734 0.08907 -1.16586 D19 -1.30066 0.00033 0.00989 0.07528 0.08485 -1.21582 D20 0.88624 0.00009 0.01051 0.06874 0.07944 0.96567 D21 2.91665 0.00012 0.01173 0.07688 0.08911 3.00576 D22 2.92541 0.00059 0.00777 0.07429 0.08138 3.00679 D23 -1.17087 0.00035 0.00840 0.06776 0.07596 -1.09491 D24 0.85954 0.00037 0.00961 0.07590 0.08564 0.94518 D25 -0.19400 -0.00115 -0.01878 -0.13775 -0.15623 -0.35023 D26 2.98949 -0.00190 -0.00898 -0.18628 -0.19513 2.79435 D27 -2.41723 -0.00042 -0.01785 -0.12472 -0.14256 -2.55979 D28 0.76626 -0.00117 -0.00805 -0.17325 -0.18146 0.58480 D29 1.90864 -0.00061 -0.02046 -0.13839 -0.15911 1.74953 D30 -1.19105 -0.00137 -0.01065 -0.18692 -0.19802 -1.38907 D31 1.78733 0.00096 0.00818 0.07443 0.08367 1.87100 D32 -1.26767 0.00032 0.00325 0.02923 0.03327 -1.23440 D33 -2.27164 0.00086 0.00824 0.06549 0.07289 -2.19875 D34 0.95654 0.00021 0.00332 0.02029 0.02250 0.97904 D35 -0.29643 0.00079 0.00864 0.07163 0.08045 -0.21598 D36 2.93175 0.00015 0.00371 0.02643 0.03006 2.96181 D37 -0.26939 0.00072 0.02183 0.08945 0.11114 -0.15825 D38 3.07752 -0.00006 0.01455 0.02804 0.04251 3.12002 D39 2.83062 0.00151 0.01206 0.13800 0.14979 2.98041 D40 -0.10566 0.00073 0.00479 0.07659 0.08116 -0.02450 D41 0.04970 0.00049 -0.01188 0.03636 0.02416 0.07386 D42 -3.00371 -0.00194 0.00751 -0.10234 -0.09516 -3.09887 D43 2.98486 0.00131 -0.00477 0.09770 0.09279 3.07765 D44 -0.06855 -0.00111 0.01462 -0.04100 -0.02653 -0.09508 D45 0.03970 -0.00049 -0.00349 -0.03367 -0.03708 0.00261 D46 -3.09994 -0.00035 -0.00386 -0.02925 -0.03303 -3.13297 D47 3.10428 0.00008 0.00102 0.00707 0.00800 3.11227 D48 -0.03536 0.00021 0.00066 0.01149 0.01205 -0.02331 D49 3.10087 0.00048 0.00374 0.03100 0.03459 3.13546 D50 -0.02659 0.00048 0.00478 0.03520 0.03984 0.01325 D51 0.03797 -0.00019 -0.00081 -0.01084 -0.01155 0.02642 D52 -3.08949 -0.00018 0.00023 -0.00664 -0.00630 -3.09579 D53 0.01792 -0.00016 -0.00021 -0.00734 -0.00754 0.01038 D54 -3.13006 -0.00005 0.00054 -0.00136 -0.00081 -3.13088 D55 -3.12158 -0.00001 -0.00060 -0.00260 -0.00321 -3.12479 D56 0.01363 0.00009 0.00015 0.00337 0.00351 0.01714 D57 0.00444 0.00004 -0.00026 0.00109 0.00082 0.00526 D58 3.13496 0.00011 0.00028 0.00495 0.00521 3.14016 D59 -3.13143 -0.00005 -0.00094 -0.00428 -0.00520 -3.13664 D60 -0.00091 0.00002 -0.00040 -0.00042 -0.00082 -0.00173 D61 -3.13562 -0.00013 -0.00017 -0.00535 -0.00554 -3.14116 D62 0.00396 -0.00004 0.00026 -0.00097 -0.00071 0.00325 D63 -0.00112 -0.00001 0.00066 0.00127 0.00193 0.00081 D64 3.13846 0.00008 0.00109 0.00565 0.00676 -3.13797 D65 -0.02510 0.00007 0.00062 0.00550 0.00610 -0.01900 D66 3.10133 0.00008 -0.00050 0.00106 0.00054 3.10187 D67 3.12886 -0.00001 0.00002 0.00119 0.00121 3.13007 D68 -0.02790 0.00000 -0.00110 -0.00325 -0.00435 -0.03225 D69 0.00254 -0.00002 -0.00013 -0.00084 -0.00097 0.00157 D70 -3.13891 -0.00006 -0.00058 -0.00360 -0.00418 3.14010 D71 3.13039 0.00006 0.00053 0.00391 0.00444 3.13483 D72 -0.01105 0.00002 0.00008 0.00115 0.00122 -0.00983 D73 -0.00217 0.00001 0.00038 0.00120 0.00158 -0.00059 D74 3.13908 0.00001 -0.00005 0.00034 0.00030 3.13938 D75 3.13927 0.00005 0.00084 0.00398 0.00482 -3.13909 D76 -0.00266 0.00005 0.00041 0.00313 0.00354 0.00088 D77 0.00018 -0.00000 -0.00011 -0.00034 -0.00045 -0.00027 D78 3.14110 0.00000 -0.00026 -0.00049 -0.00075 3.14035 D79 -3.14107 -0.00000 0.00031 0.00052 0.00084 -3.14024 D80 -0.00016 0.00000 0.00016 0.00037 0.00053 0.00038 D81 0.00148 0.00000 -0.00040 -0.00090 -0.00131 0.00017 D82 -3.13809 -0.00009 -0.00085 -0.00533 -0.00618 3.13892 D83 -3.13944 -0.00000 -0.00025 -0.00075 -0.00101 -3.14045 D84 0.00419 -0.00009 -0.00070 -0.00518 -0.00588 -0.00169 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.330673 0.001800 NO RMS Displacement 0.085576 0.001200 NO Predicted change in Energy=-2.353472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027614 -0.008535 -0.047007 2 6 0 -0.081772 0.180369 1.470459 3 6 0 1.334271 0.096172 2.054980 4 6 0 2.337938 1.022173 1.340319 5 7 0 1.969167 1.438106 0.066166 6 6 0 0.897330 0.994772 -0.719379 7 8 0 0.735855 1.431947 -1.839557 8 1 0 2.627912 2.064473 -0.390097 9 8 0 3.385897 1.372339 1.839685 10 7 0 1.365567 0.353071 3.487685 11 6 0 1.579823 -0.655090 4.451008 12 8 0 1.760764 -1.826015 4.191296 13 6 0 1.523422 0.029273 5.783090 14 6 0 1.269144 1.387526 5.564565 15 6 0 1.148378 1.608991 4.087297 16 8 0 0.895514 2.626583 3.477041 17 6 0 1.159186 2.283734 6.617693 18 6 0 1.315046 1.775009 7.913722 19 6 0 1.570906 0.414852 8.133364 20 6 0 1.679265 -0.483029 7.063451 21 1 0 1.880173 -1.540622 7.223152 22 1 0 1.688644 0.048302 9.152604 23 1 0 1.237398 2.449068 8.764936 24 1 0 0.962440 3.339239 6.436127 25 1 0 1.726031 -0.924796 1.936194 26 1 0 -0.520459 1.156714 1.714097 27 1 0 -0.711099 -0.594430 1.924340 28 1 0 0.347555 -1.017039 -0.285822 29 1 0 -1.019298 0.080638 -0.508412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530138 0.000000 3 C 2.506800 1.534253 0.000000 4 C 2.929654 2.565262 1.541287 0.000000 5 N 2.468342 2.785729 2.481785 1.390128 0.000000 6 C 1.521260 2.533236 2.948808 2.513654 1.400878 7 O 2.423037 3.631965 4.160506 3.584158 2.269994 8 H 3.386281 3.788655 3.395013 2.040787 1.017083 9 O 4.137448 3.685356 2.425720 1.212518 2.270863 10 N 3.816511 2.488737 1.455891 2.450384 3.639838 11 C 4.820169 3.513198 2.523021 3.614462 4.874412 12 O 4.946185 3.850126 2.905262 4.071042 5.264467 13 C 6.033007 4.604157 3.733504 4.624662 5.904804 14 C 5.926240 4.477042 3.740190 4.372650 5.543012 15 C 4.592583 3.225224 2.540372 3.050459 4.107601 16 O 4.496101 3.311407 2.935599 3.036495 3.768192 17 C 7.147113 5.697204 5.063045 5.552628 6.655348 18 C 8.267828 6.783038 6.094564 6.694976 7.881973 19 C 8.345837 6.868815 6.091330 6.863136 8.141580 20 C 7.327837 5.901093 5.053639 5.954303 7.262010 21 H 7.670864 6.317002 5.448587 6.433132 7.752624 22 H 9.358506 7.884616 7.106626 7.899482 9.196391 23 H 9.235281 7.752199 7.111189 7.640167 8.787839 24 H 7.363343 5.977181 5.463532 5.764378 6.723407 25 H 2.801409 2.169436 1.099983 2.126073 3.023148 26 H 2.168453 1.097750 2.163556 2.885870 2.998848 27 H 2.167172 1.096528 2.162762 3.500159 3.842894 28 H 1.102209 2.168555 2.773482 3.280906 2.963319 29 H 1.097398 2.191993 3.480016 3.946559 3.332233 6 7 8 9 10 6 C 0.000000 7 O 1.213258 0.000000 8 H 2.060971 2.465949 0.000000 9 O 3.589475 4.534654 2.454692 0.000000 10 N 4.281403 5.471746 4.422624 2.799383 0.000000 11 C 5.469985 6.681258 5.650735 3.767144 1.410775 12 O 5.728620 6.930797 6.072644 4.289592 2.323719 13 C 6.603505 7.790539 6.593191 4.563232 2.323499 14 C 6.307175 7.423435 6.145121 4.284345 2.322246 15 C 4.852260 5.943830 4.737461 3.180292 1.408560 16 O 4.502527 5.451500 4.274567 3.233585 2.321620 17 C 7.454034 8.510571 7.163404 5.349603 3.683341 18 C 8.678346 9.776482 8.411944 6.429968 4.649114 19 C 8.897250 10.059370 8.745735 6.619771 4.650625 20 C 7.960387 9.155364 7.933793 5.800234 3.685590 21 H 8.395117 9.606160 8.456794 6.303512 4.219550 22 H 9.948771 11.119797 9.798485 7.623158 5.682304 23 H 9.601190 10.664959 9.268013 7.330382 5.679702 24 H 7.530075 8.495648 7.141159 5.555999 4.215806 25 H 3.379875 4.559713 3.893681 2.835718 2.042058 26 H 2.821021 3.779224 3.894085 3.914317 2.710820 27 H 3.478772 4.512959 4.855448 4.545406 2.766649 28 H 2.130166 2.926159 3.834922 4.411171 4.141606 29 H 2.133919 2.584288 4.153522 5.156335 4.661608 11 12 13 14 15 11 C 0.000000 12 O 1.212954 0.000000 13 C 1.498658 2.456061 0.000000 14 C 2.347086 3.529080 1.399021 0.000000 15 C 2.333344 3.490717 2.347739 1.498650 0.000000 16 O 3.490883 4.591781 3.529610 2.456139 1.213196 17 C 3.675343 4.810336 2.431424 1.387212 2.618835 18 C 4.238617 5.198316 2.762355 2.381341 3.833649 19 C 3.834658 4.538439 2.382165 2.763310 4.239711 20 C 2.619991 3.171676 1.387827 2.431837 3.676395 21 H 2.925604 3.047598 2.160005 3.420280 4.504350 22 H 4.755167 5.304041 3.373616 3.852730 5.327755 23 H 5.325695 6.282390 3.850795 3.371980 4.753310 24 H 4.502946 5.688272 3.420092 2.159368 2.923240 25 H 2.533457 2.428762 3.968615 4.326738 3.373575 26 H 3.896729 4.498574 4.690978 4.252300 2.936264 27 H 3.411166 3.572954 4.502449 4.593556 3.604317 28 H 4.907855 4.764052 6.269699 6.392049 5.163480 29 H 5.647351 5.783713 6.786093 6.620119 5.306150 16 17 18 19 20 16 O 0.000000 17 C 3.170294 0.000000 18 C 4.537105 1.400994 0.000000 19 C 5.198966 2.441207 1.401333 0.000000 20 C 4.811058 2.850291 2.440154 1.400944 0.000000 21 H 5.689331 3.938540 3.433608 2.178992 1.088288 22 H 6.283996 3.421002 2.157759 1.089529 2.155682 23 H 5.301908 2.155018 1.088554 2.155956 3.418697 24 H 3.044429 1.088929 2.180466 3.435533 3.939176 25 H 3.959326 5.703719 6.571811 6.342210 5.146465 26 H 2.696936 5.304397 6.495130 6.791991 6.011915 27 H 3.920078 5.814581 6.752200 6.691649 5.668925 28 H 5.266439 7.694957 8.715738 8.627258 7.488019 29 H 5.102174 7.770508 8.902382 9.027798 8.058106 21 22 23 24 25 21 H 0.000000 22 H 2.506821 0.000000 23 H 4.325261 2.473375 0.000000 24 H 5.027393 4.328613 2.508258 0.000000 25 H 5.324934 7.281819 7.632394 6.246156 0.000000 26 H 6.586982 7.838374 7.380689 5.409248 3.070624 27 H 5.973891 7.643277 7.736490 6.215360 2.459448 28 H 7.681649 9.592568 9.732519 8.033669 2.616498 29 H 8.415016 10.033406 9.833469 7.922903 3.811014 26 27 28 29 26 H 0.000000 27 H 1.773993 0.000000 28 H 3.078689 2.486797 0.000000 29 H 2.519192 2.543420 1.767124 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415075 0.863082 -1.157287 2 6 0 -1.907997 0.641452 -1.301929 3 6 0 -1.244510 0.666129 0.081222 4 6 0 -1.925392 -0.275509 1.093785 5 7 0 -3.227759 -0.650020 0.783884 6 6 0 -4.059979 -0.154203 -0.228061 7 8 0 -5.197761 -0.560205 -0.340347 8 1 0 -3.662331 -1.286928 1.447174 9 8 0 -1.377853 -0.670921 2.100786 10 7 0 0.180992 0.375711 0.024465 11 6 0 1.179155 1.354108 0.216020 12 8 0 0.958679 2.524144 0.447673 13 6 0 2.488875 0.641716 0.064004 14 6 0 2.223340 -0.702194 -0.219999 15 6 0 0.736664 -0.885831 -0.264989 16 8 0 0.088567 -1.880453 -0.515073 17 6 0 3.246454 -1.618151 -0.416513 18 6 0 4.561218 -1.144488 -0.317409 19 6 0 4.828002 0.201249 -0.031830 20 6 0 3.788087 1.119312 0.164076 21 1 0 3.984572 2.165881 0.388707 22 1 0 5.860886 0.540409 0.040234 23 1 0 5.390029 -1.834915 -0.463468 24 1 0 3.028424 -2.662270 -0.635705 25 1 0 -1.316399 1.676244 0.510712 26 1 0 -1.712970 -0.325397 -1.783824 27 1 0 -1.470532 1.425771 -1.931089 28 1 0 -3.607994 1.864022 -0.738045 29 1 0 -3.932430 0.816804 -2.123975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0295551 0.2148625 0.2004149 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1388.2426036020 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.77D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999963 -0.008111 -0.000986 -0.002626 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.872546639 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414140 -0.002028086 -0.002194151 2 6 -0.001268989 0.000511424 -0.000161343 3 6 0.001464046 0.000685314 0.004298590 4 6 -0.001316682 0.002986975 0.002781231 5 7 0.001125898 -0.005222715 -0.001552331 6 6 -0.004933056 0.005702140 0.002613698 7 8 0.001217777 -0.001807825 -0.002444927 8 1 -0.000951129 -0.000255790 -0.000199087 9 8 0.000464861 -0.000230642 0.000333024 10 7 -0.000555394 -0.001647944 0.005185491 11 6 0.001184016 0.001825260 -0.000807712 12 8 0.000502744 -0.002266095 0.000979590 13 6 -0.000265508 0.000877142 -0.004281178 14 6 0.000325202 -0.002508738 -0.004069022 15 6 0.000196899 -0.000815008 -0.001025871 16 8 -0.000612222 0.002451279 0.000524053 17 6 -0.000359543 0.001791700 -0.001088645 18 6 -0.000047436 0.000987156 0.001508636 19 6 0.000227014 -0.000586699 0.001779329 20 6 0.000252576 -0.001739676 -0.000781885 21 1 -0.000443883 0.001803859 -0.000320163 22 1 -0.000291774 0.001126177 -0.001965538 23 1 0.000147682 -0.001182864 -0.001037038 24 1 0.000377527 -0.002265802 0.000474351 25 1 -0.001685843 0.000519608 0.001012163 26 1 0.001159273 -0.001566320 0.000135288 27 1 0.000973172 0.001130932 0.000106793 28 1 -0.000843186 0.001058327 -0.000211067 29 1 0.003541820 0.000666914 0.000407720 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702140 RMS 0.001876801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005212950 RMS 0.001222362 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.51D-03 DEPred=-2.35D-03 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 2.3655D+00 1.8814D+00 Trust test= 6.40D-01 RLast= 6.27D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00562 0.00870 0.01141 0.01409 Eigenvalues --- 0.01717 0.01944 0.02149 0.02345 0.02410 Eigenvalues --- 0.02646 0.02662 0.02674 0.02698 0.02716 Eigenvalues --- 0.02758 0.02776 0.02812 0.02859 0.02889 Eigenvalues --- 0.03353 0.03860 0.04388 0.04922 0.05389 Eigenvalues --- 0.05978 0.06815 0.07819 0.08569 0.09441 Eigenvalues --- 0.11679 0.15489 0.15918 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.19185 0.20752 0.22000 Eigenvalues --- 0.22339 0.23187 0.23917 0.24530 0.24765 Eigenvalues --- 0.24983 0.24991 0.25000 0.25039 0.27202 Eigenvalues --- 0.27258 0.27831 0.28291 0.29288 0.31317 Eigenvalues --- 0.31743 0.31880 0.31993 0.32121 0.32487 Eigenvalues --- 0.32813 0.33095 0.33611 0.42512 0.43282 Eigenvalues --- 0.44203 0.44997 0.45585 0.46214 0.48058 Eigenvalues --- 0.49600 0.50136 0.51548 0.53845 0.55060 Eigenvalues --- 0.57065 0.58152 0.99305 1.00036 1.00598 Eigenvalues --- 1.04135 RFO step: Lambda=-1.45243941D-03 EMin= 3.53491088D-03 Quartic linear search produced a step of -0.11140. Iteration 1 RMS(Cart)= 0.05597346 RMS(Int)= 0.00123956 Iteration 2 RMS(Cart)= 0.00188031 RMS(Int)= 0.00013755 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00013755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 0.00143 0.00029 0.00543 0.00587 2.89741 R2 2.87476 -0.00190 -0.00080 -0.00346 -0.00409 2.87067 R3 2.08287 -0.00121 -0.00047 -0.00267 -0.00314 2.07973 R4 2.07378 -0.00332 -0.00124 -0.00584 -0.00707 2.06671 R5 2.89932 0.00014 0.00050 -0.00286 -0.00237 2.89695 R6 2.07445 -0.00183 -0.00060 -0.00353 -0.00413 2.07031 R7 2.07214 -0.00131 -0.00057 -0.00196 -0.00253 2.06961 R8 2.91261 -0.00076 0.00083 -0.00637 -0.00571 2.90690 R9 2.75123 -0.00521 -0.00076 -0.00903 -0.00979 2.74144 R10 2.07867 -0.00119 -0.00065 -0.00167 -0.00233 2.07634 R11 2.62696 0.00123 0.00072 -0.00005 0.00052 2.62748 R12 2.29133 0.00047 -0.00002 0.00053 0.00051 2.29184 R13 2.64728 -0.00068 -0.00021 -0.00028 -0.00050 2.64677 R14 1.92201 -0.00068 -0.00016 -0.00099 -0.00115 1.92086 R15 2.29272 0.00144 0.00019 0.00070 0.00089 2.29361 R16 2.66598 -0.00242 -0.00014 -0.00446 -0.00456 2.66141 R17 2.66179 -0.00177 -0.00004 -0.00384 -0.00385 2.65794 R18 2.29215 0.00205 0.00062 -0.00079 -0.00017 2.29198 R19 2.83205 -0.00472 -0.00299 0.00165 -0.00136 2.83070 R20 2.64377 -0.00133 0.00033 -0.00460 -0.00431 2.63946 R21 2.62261 -0.00084 0.00020 -0.00246 -0.00226 2.62036 R22 2.83204 -0.00448 -0.00303 0.00233 -0.00070 2.83134 R23 2.62145 -0.00036 0.00034 -0.00216 -0.00182 2.61963 R24 2.29261 0.00192 0.00071 -0.00115 -0.00044 2.29217 R25 2.64749 -0.00008 0.00050 -0.00196 -0.00146 2.64604 R26 2.05778 -0.00234 -0.00080 -0.00422 -0.00502 2.05275 R27 2.64814 -0.00076 0.00016 -0.00201 -0.00184 2.64629 R28 2.05707 -0.00155 -0.00063 -0.00255 -0.00319 2.05388 R29 2.64740 0.00002 0.00056 -0.00206 -0.00150 2.64590 R30 2.05891 -0.00225 -0.00082 -0.00408 -0.00491 2.05400 R31 2.05657 -0.00188 -0.00067 -0.00323 -0.00389 2.05267 A1 1.95889 0.00031 -0.00124 0.00946 0.00823 1.96712 A2 1.91759 -0.00014 -0.00023 0.00540 0.00511 1.92270 A3 1.95514 0.00107 0.00103 0.00195 0.00307 1.95821 A4 1.87626 0.00031 0.00073 -0.00552 -0.00486 1.87140 A5 1.88601 -0.00151 -0.00063 -0.00997 -0.01061 1.87540 A6 1.86590 -0.00011 0.00041 -0.00236 -0.00199 1.86391 A7 1.91600 0.00066 0.00020 0.00082 0.00066 1.91666 A8 1.92202 -0.00002 0.00010 0.00347 0.00368 1.92570 A9 1.92152 0.00044 0.00032 0.00530 0.00572 1.92724 A10 1.91037 -0.00051 -0.00039 -0.00686 -0.00716 1.90321 A11 1.91053 -0.00064 -0.00022 -0.00155 -0.00166 1.90887 A12 1.88307 0.00005 -0.00002 -0.00131 -0.00142 1.88165 A13 1.97294 -0.00089 0.00061 -0.00678 -0.00664 1.96630 A14 1.96608 0.00178 0.00118 0.00775 0.00920 1.97528 A15 1.91612 -0.00023 -0.00009 -0.00145 -0.00150 1.91462 A16 1.91376 -0.00057 -0.00063 -0.00082 -0.00126 1.91251 A17 1.85006 0.00081 0.00012 0.00698 0.00722 1.85728 A18 1.83630 -0.00097 -0.00140 -0.00565 -0.00713 1.82917 A19 2.01752 -0.00050 0.00092 -0.00552 -0.00563 2.01188 A20 2.14761 -0.00009 -0.00148 0.00439 0.00305 2.15065 A21 2.11806 0.00059 0.00047 0.00103 0.00165 2.11971 A22 2.24241 0.00183 -0.00073 0.01197 0.01036 2.25277 A23 2.00824 -0.00022 0.00017 -0.00005 0.00011 2.00835 A24 2.02517 -0.00152 -0.00047 -0.00541 -0.00590 2.01927 A25 2.01095 -0.00129 -0.00184 0.00151 -0.00064 2.01030 A26 2.17099 0.00038 0.00084 -0.00191 -0.00101 2.16997 A27 2.10079 0.00096 0.00063 0.00134 0.00203 2.10282 A28 2.15211 -0.00148 -0.00099 -0.00193 -0.00309 2.14903 A29 2.18087 -0.00239 -0.00058 -0.00785 -0.00860 2.17228 A30 1.94972 0.00388 0.00130 0.01093 0.01217 1.96188 A31 2.17281 0.00317 0.00051 0.01032 0.01082 2.18363 A32 1.84927 -0.00301 -0.00132 -0.00731 -0.00859 1.84068 A33 2.26108 -0.00017 0.00081 -0.00303 -0.00224 2.25884 A34 1.88741 0.00120 0.00066 0.00212 0.00276 1.89016 A35 2.27474 -0.00129 -0.00045 -0.00295 -0.00339 2.27135 A36 2.12104 0.00009 -0.00021 0.00083 0.00063 2.12167 A37 1.88818 0.00123 0.00059 0.00264 0.00321 1.89140 A38 2.12122 -0.00002 -0.00032 0.00087 0.00056 2.12179 A39 2.27376 -0.00121 -0.00028 -0.00350 -0.00377 2.26999 A40 1.84983 -0.00330 -0.00129 -0.00807 -0.00932 1.84051 A41 2.17230 0.00362 0.00047 0.01145 0.01190 2.18420 A42 2.26086 -0.00032 0.00083 -0.00344 -0.00263 2.25823 A43 2.04753 0.00024 0.00060 -0.00090 -0.00031 2.04722 A44 2.11059 -0.00004 -0.00030 0.00098 0.00068 2.11127 A45 2.12506 -0.00021 -0.00030 -0.00008 -0.00037 2.12469 A46 2.11502 -0.00040 -0.00036 -0.00025 -0.00062 2.11440 A47 2.08357 0.00049 0.00053 0.00066 0.00119 2.08476 A48 2.08460 -0.00009 -0.00017 -0.00040 -0.00057 2.08403 A49 2.11355 -0.00005 -0.00020 0.00064 0.00044 2.11399 A50 2.08622 -0.00038 -0.00047 -0.00081 -0.00127 2.08494 A51 2.08341 0.00043 0.00067 0.00017 0.00084 2.08425 A52 2.04800 0.00014 0.00049 -0.00119 -0.00070 2.04730 A53 2.11162 -0.00012 -0.00051 0.00121 0.00070 2.11232 A54 2.12356 -0.00002 0.00002 -0.00002 0.00000 2.12356 D1 -0.98075 -0.00055 -0.00579 0.02947 0.02375 -0.95700 D2 1.12377 -0.00078 -0.00608 0.02369 0.01762 1.14139 D3 -3.08515 -0.00046 -0.00585 0.02751 0.02174 -3.06341 D4 1.10582 -0.00005 -0.00582 0.03229 0.02648 1.13230 D5 -3.07284 -0.00027 -0.00611 0.02650 0.02035 -3.05249 D6 -0.99858 0.00005 -0.00588 0.03032 0.02447 -0.97411 D7 -3.10619 0.00040 -0.00481 0.03413 0.02933 -3.07686 D8 -1.00166 0.00018 -0.00510 0.02835 0.02320 -0.97847 D9 1.07260 0.00050 -0.00487 0.03217 0.02732 1.09992 D10 0.51368 0.00043 0.01134 -0.03355 -0.02236 0.49133 D11 -2.59536 -0.00141 -0.00258 -0.06657 -0.06923 -2.66458 D12 -1.59687 0.00020 0.01190 -0.04238 -0.03051 -1.62739 D13 1.57727 -0.00163 -0.00201 -0.07540 -0.07739 1.49989 D14 2.67812 0.00092 0.01138 -0.03185 -0.02057 2.65755 D15 -0.43092 -0.00091 -0.00254 -0.06486 -0.06744 -0.49836 D16 0.89575 -0.00017 -0.00945 0.04039 0.03089 0.92664 D17 3.07723 -0.00021 -0.00884 0.04010 0.03125 3.10849 D18 -1.16586 -0.00047 -0.00992 0.03689 0.02704 -1.13882 D19 -1.21582 -0.00023 -0.00945 0.03993 0.03046 -1.18536 D20 0.96567 -0.00028 -0.00885 0.03963 0.03082 0.99649 D21 3.00576 -0.00054 -0.00993 0.03643 0.02660 3.03236 D22 3.00679 0.00038 -0.00907 0.04647 0.03732 3.04411 D23 -1.09491 0.00033 -0.00846 0.04618 0.03768 -1.05723 D24 0.94518 0.00008 -0.00954 0.04297 0.03347 0.97865 D25 -0.35023 -0.00053 0.01740 -0.10586 -0.08823 -0.43846 D26 2.79435 0.00057 0.02174 -0.06708 -0.04516 2.74919 D27 -2.55979 -0.00177 0.01588 -0.11034 -0.09437 -2.65416 D28 0.58480 -0.00066 0.02022 -0.07156 -0.05131 0.53349 D29 1.74953 -0.00079 0.01773 -0.10697 -0.08921 1.66033 D30 -1.38907 0.00031 0.02206 -0.06819 -0.04614 -1.43521 D31 1.87100 0.00104 -0.00932 0.07687 0.06758 1.93857 D32 -1.23440 0.00047 -0.00371 0.03331 0.02983 -1.20456 D33 -2.19875 0.00076 -0.00812 0.07314 0.06477 -2.13398 D34 0.97904 0.00019 -0.00251 0.02958 0.02703 1.00606 D35 -0.21598 0.00095 -0.00896 0.07795 0.06891 -0.14707 D36 2.96181 0.00038 -0.00335 0.03439 0.03117 2.99298 D37 -0.15825 0.00124 -0.01238 0.11375 0.10144 -0.05682 D38 3.12002 0.00062 -0.00474 0.05427 0.04941 -3.11375 D39 2.98041 0.00016 -0.01669 0.07569 0.05921 3.03962 D40 -0.02450 -0.00047 -0.00904 0.01621 0.00718 -0.01732 D41 0.07386 -0.00129 -0.00269 -0.04116 -0.04395 0.02990 D42 -3.09887 0.00046 0.01060 -0.00965 0.00090 -3.09797 D43 3.07765 -0.00057 -0.01034 0.01918 0.00875 3.08640 D44 -0.09508 0.00118 0.00296 0.05069 0.05361 -0.04147 D45 0.00261 -0.00027 0.00413 -0.02828 -0.02428 -0.02167 D46 -3.13297 -0.00027 0.00368 -0.02600 -0.02246 3.12776 D47 3.11227 0.00014 -0.00089 0.00982 0.00903 3.12130 D48 -0.02331 0.00013 -0.00134 0.01211 0.01085 -0.01246 D49 3.13546 0.00031 -0.00385 0.02775 0.02391 -3.12382 D50 0.01325 0.00040 -0.00444 0.03106 0.02667 0.03991 D51 0.02642 -0.00012 0.00129 -0.01125 -0.01004 0.01638 D52 -3.09579 -0.00004 0.00070 -0.00794 -0.00729 -3.10308 D53 0.01038 -0.00013 0.00084 -0.00820 -0.00736 0.00302 D54 -3.13088 -0.00009 0.00009 -0.00429 -0.00419 -3.13507 D55 -3.12479 -0.00015 0.00036 -0.00583 -0.00549 -3.13028 D56 0.01714 -0.00011 -0.00039 -0.00191 -0.00232 0.01482 D57 0.00526 0.00004 -0.00009 0.00150 0.00142 0.00668 D58 3.14016 0.00005 -0.00058 0.00399 0.00342 -3.13960 D59 -3.13664 0.00000 0.00058 -0.00200 -0.00142 -3.13806 D60 -0.00173 0.00002 0.00009 0.00049 0.00058 -0.00116 D61 -3.14116 -0.00007 0.00062 -0.00474 -0.00412 3.13790 D62 0.00325 -0.00008 0.00008 -0.00308 -0.00300 0.00025 D63 0.00081 -0.00003 -0.00022 -0.00037 -0.00059 0.00022 D64 -3.13797 -0.00004 -0.00075 0.00128 0.00053 -3.13744 D65 -0.01900 0.00010 -0.00068 0.00580 0.00511 -0.01388 D66 3.10187 0.00006 -0.00006 0.00248 0.00242 3.10429 D67 3.13007 0.00007 -0.00013 0.00299 0.00286 3.13293 D68 -0.03225 0.00003 0.00049 -0.00032 0.00016 -0.03209 D69 0.00157 0.00001 0.00011 -0.00029 -0.00018 0.00139 D70 3.14010 0.00001 0.00047 -0.00123 -0.00076 3.13933 D71 3.13483 0.00004 -0.00049 0.00284 0.00234 3.13717 D72 -0.00983 0.00005 -0.00014 0.00190 0.00175 -0.00807 D73 -0.00059 -0.00002 -0.00018 0.00000 -0.00017 -0.00077 D74 3.13938 0.00000 -0.00003 0.00031 0.00028 3.13965 D75 -3.13909 -0.00002 -0.00054 0.00095 0.00041 -3.13868 D76 0.00088 -0.00000 -0.00039 0.00126 0.00086 0.00174 D77 -0.00027 0.00001 0.00005 0.00010 0.00015 -0.00012 D78 3.14035 0.00002 0.00008 0.00022 0.00030 3.14065 D79 -3.14024 -0.00001 -0.00009 -0.00021 -0.00030 -3.14054 D80 0.00038 -0.00001 -0.00006 -0.00009 -0.00015 0.00023 D81 0.00017 0.00002 0.00015 0.00009 0.00023 0.00040 D82 3.13892 0.00003 0.00069 -0.00158 -0.00089 3.13803 D83 -3.14045 0.00001 0.00011 -0.00003 0.00008 -3.14037 D84 -0.00169 0.00002 0.00065 -0.00170 -0.00105 -0.00274 Item Value Threshold Converged? Maximum Force 0.005213 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.230942 0.001800 NO RMS Displacement 0.056039 0.001200 NO Predicted change in Energy=-8.549194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036905 0.010602 -0.053936 2 6 0 -0.106463 0.230681 1.461836 3 6 0 1.297443 0.121442 2.067810 4 6 0 2.316051 1.041204 1.373015 5 7 0 2.012193 1.377537 0.058570 6 6 0 0.943455 0.947795 -0.738194 7 8 0 0.852024 1.309738 -1.893085 8 1 0 2.699896 1.964625 -0.405774 9 8 0 3.341375 1.416067 1.901261 10 7 0 1.322116 0.361672 3.498279 11 6 0 1.592067 -0.646777 4.443601 12 8 0 1.808749 -1.810555 4.179569 13 6 0 1.536837 0.031555 5.778009 14 6 0 1.239503 1.380669 5.572167 15 6 0 1.084836 1.610760 4.099764 16 8 0 0.793222 2.627504 3.506066 17 6 0 1.124585 2.268227 6.630805 18 6 0 1.320552 1.758631 7.920197 19 6 0 1.619391 0.406227 8.126838 20 6 0 1.732267 -0.482592 7.050885 21 1 0 1.966916 -1.532542 7.200678 22 1 0 1.767042 0.040091 9.139539 23 1 0 1.240474 2.424218 8.775686 24 1 0 0.895029 3.316025 6.459314 25 1 0 1.673432 -0.904099 1.948838 26 1 0 -0.515652 1.222338 1.684178 27 1 0 -0.761586 -0.513899 1.926443 28 1 0 0.288002 -1.017727 -0.273430 29 1 0 -1.009461 0.144382 -0.535931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533245 0.000000 3 C 2.508900 1.533001 0.000000 4 C 2.938491 2.556054 1.538267 0.000000 5 N 2.465760 2.788036 2.475013 1.390401 0.000000 6 C 1.519093 2.541007 2.946494 2.519910 1.400612 7 O 2.420830 3.652199 4.159224 3.589275 2.271464 8 H 3.381135 3.790803 3.388631 2.040622 1.016476 9 O 4.148602 3.672305 2.425171 1.212789 2.272382 10 N 3.819479 2.491003 1.450710 2.442625 3.652367 11 C 4.828409 3.542013 2.514229 3.577979 4.847974 12 O 4.964435 3.901378 2.907502 4.033191 5.214207 13 C 6.040587 4.622708 3.719000 4.585906 5.894880 14 C 5.929531 4.475368 3.724182 4.348226 5.567478 15 C 4.590428 3.206630 2.528261 3.045561 4.152786 16 O 4.495653 3.276136 2.933115 3.063537 3.864393 17 C 7.150643 5.690810 5.045740 5.528972 6.691446 18 C 8.275572 6.788330 6.077117 6.661179 7.901188 19 C 8.356129 6.887062 6.074254 6.819285 8.136011 20 C 7.338371 5.926816 5.038349 5.907703 7.240919 21 H 7.682839 6.351547 5.434168 6.380259 7.712348 22 H 9.368835 7.905281 7.087770 7.850002 9.182203 23 H 9.242265 7.753596 7.092364 7.607177 8.813581 24 H 7.363202 5.957946 5.445420 5.750179 6.780510 25 H 2.788016 2.166315 1.098751 2.128082 2.982236 26 H 2.172221 1.095562 2.155566 2.854501 3.009433 27 H 2.173055 1.095191 2.159454 3.492345 3.841918 28 H 1.100546 2.173770 2.792505 3.326102 2.969907 29 H 1.093656 2.194067 3.478765 3.937943 3.317303 6 7 8 9 10 6 C 0.000000 7 O 1.213728 0.000000 8 H 2.056582 2.460813 0.000000 9 O 3.596668 4.539299 2.456587 0.000000 10 N 4.293557 5.494236 4.439524 2.782018 0.000000 11 C 5.460253 6.673021 5.618109 3.711995 1.408360 12 O 5.704526 6.894105 6.005955 4.236829 2.327990 13 C 6.607004 7.806946 6.582450 4.494709 2.313493 14 C 6.332116 7.475638 6.181387 4.230210 2.312183 15 C 4.885217 6.004919 4.799324 3.156468 1.406523 16 O 4.567027 5.557949 4.401966 3.245930 2.326754 17 C 7.488558 8.581940 7.217148 5.292346 3.672423 18 C 8.704447 9.834710 8.441968 6.358355 4.637333 19 C 8.907243 10.089799 8.740799 6.537799 4.638309 20 C 7.958516 9.164162 7.907398 5.719507 3.674508 21 H 8.380049 9.592604 8.403901 6.218300 4.208511 22 H 9.953484 11.143072 9.781976 7.534222 5.667908 23 H 9.632340 10.733855 9.308080 7.258642 5.666726 24 H 7.577268 8.590088 7.225875 5.510926 4.204561 25 H 3.344027 4.509563 3.850637 2.857878 2.031346 26 H 2.841171 3.830794 3.906231 3.867986 2.721967 27 H 3.484825 4.529700 4.854295 4.534280 2.753018 28 H 2.123417 2.891106 3.837860 4.469421 4.147038 29 H 2.121382 2.581675 4.133952 5.146539 4.664582 11 12 13 14 15 11 C 0.000000 12 O 1.212866 0.000000 13 C 1.497941 2.454041 0.000000 14 C 2.347019 3.528070 1.396741 0.000000 15 C 2.339227 3.497973 2.348340 1.498278 0.000000 16 O 3.498291 4.602311 3.528972 2.454086 1.212965 17 C 3.674187 4.807609 2.428974 1.386247 2.615342 18 C 4.236322 5.193238 2.760170 2.379636 3.830553 19 C 3.830900 4.531105 2.379956 2.760469 4.237213 20 C 2.616207 3.164457 1.386633 2.429231 3.675650 21 H 2.920027 3.037994 2.157626 3.415841 4.502675 22 H 4.749130 5.294141 3.369414 3.847283 5.322757 23 H 5.321803 6.275391 3.846912 3.369203 4.748704 24 H 4.500306 5.684535 3.415236 2.156686 2.917436 25 H 2.509319 2.411666 3.944193 4.305459 3.361167 26 H 3.943411 4.563799 4.731822 4.268736 2.923609 27 H 3.448684 3.655750 4.518277 4.570016 3.556230 28 H 4.908011 4.771839 6.267416 6.389731 5.164176 29 H 5.673590 5.830954 6.808980 6.625339 5.293960 16 17 18 19 20 16 O 0.000000 17 C 3.162733 0.000000 18 C 4.529632 1.400222 0.000000 19 C 5.193087 2.439260 1.400358 0.000000 20 C 4.808351 2.848289 2.438913 1.400148 0.000000 21 H 5.686272 3.934478 3.430352 2.176550 1.086228 22 H 6.275273 3.416297 2.153957 1.086932 2.153343 23 H 5.292472 2.153666 1.086867 2.153339 3.415603 24 H 3.034156 1.086271 2.177320 3.431072 3.934516 25 H 3.958781 5.682051 6.547655 6.315659 5.119767 26 H 2.647058 5.315392 6.522821 6.836104 6.063124 27 H 3.844613 5.781772 6.739790 6.705264 5.699139 28 H 5.275182 7.691933 8.712626 8.623499 7.484508 29 H 5.074771 7.773480 8.918569 9.056655 8.091350 21 22 23 24 25 21 H 0.000000 22 H 2.504457 0.000000 23 H 4.320221 2.468547 0.000000 24 H 5.020673 4.321545 2.506039 0.000000 25 H 5.297442 7.253030 7.607299 6.225733 0.000000 26 H 6.647126 7.886116 7.403917 5.401433 3.063310 27 H 6.024940 7.663525 7.717053 6.161137 2.466185 28 H 7.677635 9.586998 9.728345 8.029927 2.621222 29 H 8.457305 10.066508 9.847136 7.913271 3.804117 26 27 28 29 26 H 0.000000 27 H 1.770225 0.000000 28 H 3.081555 2.488960 0.000000 29 H 2.516887 2.560872 1.761480 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.427923 0.777499 -1.201046 2 6 0 -1.922445 0.528345 -1.350375 3 6 0 -1.240312 0.631418 0.018625 4 6 0 -1.896808 -0.271039 1.077327 5 7 0 -3.231712 -0.583458 0.845725 6 6 0 -4.076271 -0.142733 -0.181015 7 8 0 -5.240999 -0.482978 -0.208892 8 1 0 -3.669569 -1.158959 1.560080 9 8 0 -1.321625 -0.651951 2.074788 10 7 0 0.184660 0.364102 -0.031956 11 6 0 1.161857 1.355405 0.182240 12 8 0 0.931717 2.524820 0.407066 13 6 0 2.478413 0.651592 0.059125 14 6 0 2.231638 -0.694491 -0.220248 15 6 0 0.749004 -0.897109 -0.294955 16 8 0 0.121551 -1.903481 -0.549518 17 6 0 3.265741 -1.602472 -0.387225 18 6 0 4.573120 -1.116760 -0.262861 19 6 0 4.820836 0.232603 0.017956 20 6 0 3.769359 1.142166 0.183813 21 1 0 3.951200 2.189966 0.405035 22 1 0 5.846688 0.579962 0.109545 23 1 0 5.410438 -1.798811 -0.385277 24 1 0 3.062550 -2.647689 -0.602214 25 1 0 -1.319705 1.660471 0.395453 26 1 0 -1.740988 -0.468927 -1.766040 27 1 0 -1.479623 1.261428 -2.032974 28 1 0 -3.610356 1.811057 -0.869873 29 1 0 -3.963670 0.649185 -2.145818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0423019 0.2141829 0.2004330 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1389.0700208357 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.74D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999923 0.012273 -0.000901 -0.001627 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.873550750 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049412 -0.000252748 0.000297451 2 6 -0.000899050 0.000403147 -0.001354126 3 6 0.001290042 0.000643428 0.003155957 4 6 0.000880074 -0.001285159 0.000228727 5 7 0.000499688 -0.001483252 -0.001174280 6 6 -0.000824834 0.001284352 0.001132120 7 8 0.000298240 -0.000269976 -0.000579526 8 1 -0.000434102 0.000330086 -0.000168145 9 8 -0.000436254 0.000944629 0.000199114 10 7 -0.001549196 -0.001279265 0.000201234 11 6 0.000483691 0.003541625 0.003093293 12 8 0.000437281 -0.001475158 -0.000651433 13 6 0.000236997 -0.001004525 -0.003785074 14 6 -0.000083213 -0.000139807 -0.004010966 15 6 0.000434637 -0.001887216 0.003909178 16 8 -0.000261139 0.001508791 -0.000931257 17 6 -0.000201833 0.000784003 -0.000409662 18 6 -0.000083366 0.000730633 0.001168692 19 6 0.000112837 -0.000347085 0.001210409 20 6 0.000209798 -0.000894997 -0.000356361 21 1 -0.000207808 0.000419099 -0.000154196 22 1 -0.000083711 0.000414575 -0.000315237 23 1 0.000087737 -0.000386526 -0.000178503 24 1 0.000052119 -0.000512969 0.000081166 25 1 -0.000613863 -0.000069959 -0.000348890 26 1 0.000037634 -0.000496925 -0.000099692 27 1 0.000311412 0.000280206 -0.000253567 28 1 -0.000268330 0.000337353 -0.000097261 29 1 0.000623923 0.000163640 0.000190833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010966 RMS 0.001163419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003501165 RMS 0.000529808 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.00D-03 DEPred=-8.55D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 3.1642D+00 9.7274D-01 Trust test= 1.17D+00 RLast= 3.24D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00548 0.00832 0.01114 0.01383 Eigenvalues --- 0.01697 0.01922 0.02144 0.02344 0.02399 Eigenvalues --- 0.02647 0.02663 0.02697 0.02714 0.02752 Eigenvalues --- 0.02774 0.02812 0.02840 0.02859 0.02889 Eigenvalues --- 0.03320 0.03790 0.04350 0.04944 0.05401 Eigenvalues --- 0.05961 0.06822 0.07865 0.08599 0.09537 Eigenvalues --- 0.11763 0.15425 0.15918 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.18906 0.20645 0.21998 Eigenvalues --- 0.22317 0.23229 0.23932 0.24529 0.24732 Eigenvalues --- 0.24991 0.24998 0.25008 0.25044 0.26953 Eigenvalues --- 0.27632 0.27862 0.28990 0.29799 0.31315 Eigenvalues --- 0.31765 0.31869 0.32020 0.32140 0.32565 Eigenvalues --- 0.32813 0.33145 0.33653 0.38861 0.43193 Eigenvalues --- 0.44107 0.44696 0.45580 0.46252 0.48061 Eigenvalues --- 0.49333 0.50094 0.51543 0.53755 0.55057 Eigenvalues --- 0.57087 0.58473 0.99303 1.00024 1.00612 Eigenvalues --- 1.03612 RFO step: Lambda=-5.40121859D-04 EMin= 3.23921794D-03 Quartic linear search produced a step of 0.43201. Iteration 1 RMS(Cart)= 0.06041307 RMS(Int)= 0.00120178 Iteration 2 RMS(Cart)= 0.00192686 RMS(Int)= 0.00019280 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00019279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89741 -0.00056 0.00254 -0.00294 -0.00036 2.89706 R2 2.87067 -0.00042 -0.00177 -0.00108 -0.00267 2.86800 R3 2.07973 -0.00038 -0.00136 -0.00071 -0.00207 2.07766 R4 2.06671 -0.00062 -0.00306 -0.00041 -0.00347 2.06324 R5 2.89695 0.00119 -0.00102 0.00586 0.00476 2.90171 R6 2.07031 -0.00048 -0.00179 -0.00094 -0.00272 2.06759 R7 2.06961 -0.00048 -0.00109 -0.00109 -0.00218 2.06743 R8 2.90690 0.00030 -0.00247 0.00118 -0.00147 2.90543 R9 2.74144 -0.00121 -0.00423 -0.00228 -0.00651 2.73493 R10 2.07634 -0.00011 -0.00101 0.00070 -0.00030 2.07604 R11 2.62748 0.00084 0.00022 0.00107 0.00123 2.62871 R12 2.29184 0.00001 0.00022 -0.00000 0.00022 2.29206 R13 2.64677 -0.00055 -0.00022 -0.00179 -0.00191 2.64486 R14 1.92086 -0.00003 -0.00050 0.00024 -0.00026 1.92060 R15 2.29361 0.00045 0.00038 0.00028 0.00066 2.29428 R16 2.66141 -0.00105 -0.00197 -0.00234 -0.00424 2.65717 R17 2.65794 -0.00034 -0.00166 -0.00041 -0.00200 2.65595 R18 2.29198 0.00164 -0.00007 0.00141 0.00134 2.29332 R19 2.83070 -0.00350 -0.00059 -0.00473 -0.00534 2.82536 R20 2.63946 -0.00004 -0.00186 -0.00066 -0.00261 2.63685 R21 2.62036 0.00042 -0.00097 0.00073 -0.00025 2.62011 R22 2.83134 -0.00340 -0.00030 -0.00427 -0.00460 2.82673 R23 2.61963 0.00068 -0.00079 0.00116 0.00037 2.62000 R24 2.29217 0.00178 -0.00019 0.00147 0.00128 2.29345 R25 2.64604 0.00087 -0.00063 0.00166 0.00103 2.64706 R26 2.05275 -0.00052 -0.00217 -0.00066 -0.00283 2.04993 R27 2.64629 0.00031 -0.00080 0.00076 -0.00004 2.64626 R28 2.05388 -0.00038 -0.00138 -0.00045 -0.00183 2.05205 R29 2.64590 0.00096 -0.00065 0.00169 0.00104 2.64693 R30 2.05400 -0.00044 -0.00212 -0.00033 -0.00245 2.05155 R31 2.05267 -0.00047 -0.00168 -0.00071 -0.00239 2.05028 A1 1.96712 0.00010 0.00356 0.00262 0.00608 1.97320 A2 1.92270 0.00008 0.00221 0.00250 0.00465 1.92734 A3 1.95821 0.00004 0.00132 -0.00235 -0.00091 1.95730 A4 1.87140 -0.00002 -0.00210 0.00036 -0.00178 1.86962 A5 1.87540 -0.00020 -0.00458 -0.00241 -0.00696 1.86844 A6 1.86391 -0.00001 -0.00086 -0.00088 -0.00178 1.86213 A7 1.91666 0.00044 0.00029 0.00442 0.00418 1.92084 A8 1.92570 -0.00021 0.00159 -0.00077 0.00095 1.92665 A9 1.92724 -0.00010 0.00247 -0.00342 -0.00077 1.92646 A10 1.90321 -0.00007 -0.00310 0.00165 -0.00131 1.90190 A11 1.90887 -0.00012 -0.00072 -0.00069 -0.00123 1.90765 A12 1.88165 0.00005 -0.00061 -0.00126 -0.00198 1.87967 A13 1.96630 -0.00056 -0.00287 -0.00188 -0.00536 1.96094 A14 1.97528 0.00056 0.00398 0.00431 0.00856 1.98384 A15 1.91462 -0.00009 -0.00065 -0.00492 -0.00551 1.90911 A16 1.91251 0.00017 -0.00054 0.00347 0.00319 1.91570 A17 1.85728 0.00003 0.00312 -0.00441 -0.00120 1.85607 A18 1.82917 -0.00012 -0.00308 0.00315 -0.00002 1.82915 A19 2.01188 -0.00008 -0.00243 0.00024 -0.00333 2.00856 A20 2.15065 0.00027 0.00132 0.00378 0.00505 2.15570 A21 2.11971 -0.00018 0.00071 -0.00145 -0.00078 2.11892 A22 2.25277 0.00029 0.00448 0.00204 0.00528 2.25805 A23 2.00835 0.00021 0.00005 0.00273 0.00218 2.01053 A24 2.01927 -0.00046 -0.00255 -0.00160 -0.00474 2.01453 A25 2.01030 0.00002 -0.00028 0.00152 0.00077 2.01107 A26 2.16997 0.00004 -0.00044 -0.00068 -0.00138 2.16860 A27 2.10282 -0.00006 0.00088 -0.00105 -0.00043 2.10239 A28 2.14903 -0.00016 -0.00133 0.00032 -0.00160 2.14743 A29 2.17228 -0.00004 -0.00371 0.00082 -0.00347 2.16880 A30 1.96188 0.00020 0.00526 -0.00119 0.00378 1.96566 A31 2.18363 -0.00020 0.00467 -0.00254 0.00207 2.18570 A32 1.84068 -0.00027 -0.00371 0.00102 -0.00258 1.83810 A33 2.25884 0.00047 -0.00097 0.00155 0.00053 2.25937 A34 1.89016 0.00030 0.00119 0.00005 0.00119 1.89136 A35 2.27135 -0.00029 -0.00146 -0.00006 -0.00150 2.26985 A36 2.12167 -0.00002 0.00027 0.00001 0.00030 2.12196 A37 1.89140 0.00020 0.00139 -0.00025 0.00109 1.89249 A38 2.12179 -0.00009 0.00024 -0.00030 -0.00004 2.12174 A39 2.26999 -0.00011 -0.00163 0.00056 -0.00104 2.26895 A40 1.84051 -0.00043 -0.00403 0.00054 -0.00337 1.83715 A41 2.18420 0.00015 0.00514 -0.00071 0.00437 2.18857 A42 2.25823 0.00028 -0.00114 0.00025 -0.00095 2.25728 A43 2.04722 0.00028 -0.00013 0.00083 0.00069 2.04792 A44 2.11127 -0.00015 0.00029 -0.00049 -0.00019 2.11107 A45 2.12469 -0.00014 -0.00016 -0.00034 -0.00050 2.12419 A46 2.11440 -0.00026 -0.00027 -0.00074 -0.00101 2.11339 A47 2.08476 0.00034 0.00051 0.00162 0.00214 2.08690 A48 2.08403 -0.00008 -0.00025 -0.00089 -0.00113 2.08290 A49 2.11399 -0.00016 0.00019 -0.00050 -0.00032 2.11367 A50 2.08494 -0.00021 -0.00055 -0.00137 -0.00192 2.08303 A51 2.08425 0.00037 0.00036 0.00187 0.00224 2.08649 A52 2.04730 0.00025 -0.00030 0.00069 0.00038 2.04768 A53 2.11232 -0.00023 0.00030 -0.00084 -0.00054 2.11178 A54 2.12356 -0.00003 0.00000 0.00015 0.00016 2.12372 D1 -0.95700 -0.00005 0.01026 0.01044 0.02079 -0.93622 D2 1.14139 0.00001 0.00761 0.01483 0.02244 1.16383 D3 -3.06341 -0.00012 0.00939 0.01062 0.02010 -3.04331 D4 1.13230 0.00005 0.01144 0.01436 0.02583 1.15813 D5 -3.05249 0.00011 0.00879 0.01875 0.02749 -3.02500 D6 -0.97411 -0.00002 0.01057 0.01455 0.02515 -0.94896 D7 -3.07686 0.00011 0.01267 0.01342 0.02611 -3.05075 D8 -0.97847 0.00017 0.01002 0.01781 0.02777 -0.95070 D9 1.09992 0.00004 0.01180 0.01360 0.02543 1.12534 D10 0.49133 0.00014 -0.00966 0.00002 -0.00978 0.48155 D11 -2.66458 -0.00014 -0.02991 -0.01630 -0.04634 -2.71092 D12 -1.62739 -0.00001 -0.01318 -0.00497 -0.01816 -1.64555 D13 1.49989 -0.00029 -0.03343 -0.02129 -0.05472 1.44517 D14 2.65755 0.00011 -0.00889 -0.00296 -0.01193 2.64562 D15 -0.49836 -0.00017 -0.02913 -0.01929 -0.04848 -0.54685 D16 0.92664 -0.00030 0.01334 -0.00417 0.00906 0.93569 D17 3.10849 -0.00007 0.01350 0.00249 0.01595 3.12443 D18 -1.13882 0.00007 0.01168 0.00584 0.01753 -1.12129 D19 -1.18536 -0.00027 0.01316 -0.00701 0.00612 -1.17924 D20 0.99649 -0.00004 0.01331 -0.00035 0.01301 1.00950 D21 3.03236 0.00010 0.01149 0.00300 0.01460 3.04696 D22 3.04411 -0.00022 0.01612 -0.00605 0.00996 3.05406 D23 -1.05723 0.00001 0.01628 0.00061 0.01685 -1.04038 D24 0.97865 0.00015 0.01446 0.00396 0.01843 0.99708 D25 -0.43846 0.00025 -0.03812 -0.01297 -0.05087 -0.48933 D26 2.74919 -0.00009 -0.01951 -0.07602 -0.09547 2.65372 D27 -2.65416 -0.00020 -0.04077 -0.01999 -0.06065 -2.71481 D28 0.53349 -0.00055 -0.02217 -0.08304 -0.10525 0.42824 D29 1.66033 -0.00016 -0.03854 -0.02302 -0.06151 1.59882 D30 -1.43521 -0.00051 -0.01993 -0.08607 -0.10611 -1.54132 D31 1.93857 0.00082 0.02919 0.06877 0.09803 2.03661 D32 -1.20456 0.00034 0.01289 0.02775 0.04089 -1.16367 D33 -2.13398 0.00064 0.02798 0.07232 0.10004 -2.03394 D34 1.00606 0.00016 0.01168 0.03131 0.04290 1.04897 D35 -0.14707 0.00070 0.02977 0.07038 0.10007 -0.04700 D36 2.99298 0.00022 0.01347 0.02937 0.04293 3.03591 D37 -0.05682 0.00035 0.04382 0.02927 0.07316 0.01634 D38 -3.11375 -0.00019 0.02134 -0.01856 0.00261 -3.11114 D39 3.03962 0.00070 0.02558 0.09125 0.11690 -3.12667 D40 -0.01732 0.00017 0.00310 0.04341 0.04635 0.02903 D41 0.02990 -0.00032 -0.01899 -0.02140 -0.04049 -0.01059 D42 -3.09797 -0.00006 0.00039 -0.00575 -0.00543 -3.10340 D43 3.08640 0.00024 0.00378 0.02686 0.03046 3.11686 D44 -0.04147 0.00051 0.02316 0.04251 0.06553 0.02405 D45 -0.02167 -0.00021 -0.01049 -0.02206 -0.03267 -0.05434 D46 3.12776 -0.00031 -0.00970 -0.02638 -0.03621 3.09155 D47 3.12130 0.00021 0.00390 0.01451 0.01850 3.13980 D48 -0.01246 0.00012 0.00469 0.01020 0.01496 0.00250 D49 -3.12382 0.00032 0.01033 0.02678 0.03712 -3.08670 D50 0.03991 0.00023 0.01152 0.02301 0.03455 0.07447 D51 0.01638 -0.00012 -0.00434 -0.01037 -0.01478 0.00160 D52 -3.10308 -0.00021 -0.00315 -0.01414 -0.01734 -3.12042 D53 0.00302 -0.00006 -0.00318 -0.00576 -0.00894 -0.00593 D54 -3.13507 -0.00005 -0.00181 -0.00384 -0.00565 -3.14072 D55 -3.13028 -0.00016 -0.00237 -0.01031 -0.01270 3.14021 D56 0.01482 -0.00015 -0.00100 -0.00839 -0.00940 0.00542 D57 0.00668 -0.00000 0.00061 -0.00031 0.00031 0.00699 D58 -3.13960 0.00002 0.00148 0.00209 0.00357 -3.13603 D59 -3.13806 -0.00001 -0.00062 -0.00203 -0.00265 -3.14072 D60 -0.00116 0.00001 0.00025 0.00036 0.00061 -0.00055 D61 3.13790 -0.00002 -0.00178 -0.00189 -0.00367 3.13423 D62 0.00025 -0.00006 -0.00130 -0.00312 -0.00442 -0.00417 D63 0.00022 -0.00001 -0.00025 0.00025 -0.00000 0.00022 D64 -3.13744 -0.00005 0.00023 -0.00098 -0.00075 -3.13818 D65 -0.01388 0.00008 0.00221 0.00628 0.00848 -0.00540 D66 3.10429 0.00017 0.00104 0.01025 0.01127 3.11556 D67 3.13293 0.00005 0.00124 0.00361 0.00485 3.13777 D68 -0.03209 0.00014 0.00007 0.00758 0.00764 -0.02445 D69 0.00139 -0.00000 -0.00008 -0.00060 -0.00067 0.00072 D70 3.13933 0.00001 -0.00033 -0.00020 -0.00053 3.13881 D71 3.13717 0.00002 0.00101 0.00237 0.00338 3.14055 D72 -0.00807 0.00004 0.00076 0.00277 0.00352 -0.00455 D73 -0.00077 -0.00001 -0.00008 0.00023 0.00016 -0.00061 D74 3.13965 -0.00000 0.00012 -0.00012 -0.00000 3.13965 D75 -3.13868 -0.00002 0.00018 -0.00017 0.00001 -3.13867 D76 0.00174 -0.00002 0.00037 -0.00052 -0.00015 0.00159 D77 -0.00012 0.00001 0.00006 0.00037 0.00044 0.00032 D78 3.14065 0.00000 0.00013 -0.00021 -0.00008 3.14057 D79 -3.14054 0.00001 -0.00013 0.00073 0.00060 -3.13995 D80 0.00023 0.00000 -0.00007 0.00014 0.00008 0.00031 D81 0.00040 -0.00000 0.00010 -0.00061 -0.00051 -0.00011 D82 3.13803 0.00004 -0.00039 0.00063 0.00024 3.13827 D83 -3.14037 0.00000 0.00003 -0.00002 0.00001 -3.14036 D84 -0.00274 0.00004 -0.00045 0.00121 0.00076 -0.00198 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.225246 0.001800 NO RMS Displacement 0.060142 0.001200 NO Predicted change in Energy=-3.955080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044645 0.042291 -0.071651 2 6 0 -0.133845 0.276950 1.440712 3 6 0 1.254197 0.126098 2.079779 4 6 0 2.309148 1.017122 1.403744 5 7 0 2.067407 1.304650 0.064372 6 6 0 0.996486 0.915057 -0.748172 7 8 0 0.967273 1.229437 -1.920477 8 1 0 2.777826 1.870546 -0.391712 9 8 0 3.288216 1.447535 1.975854 10 7 0 1.263744 0.354702 3.508843 11 6 0 1.602661 -0.640839 4.442221 12 8 0 1.867148 -1.793795 4.171113 13 6 0 1.552584 0.034202 5.775331 14 6 0 1.202351 1.370492 5.578629 15 6 0 1.005876 1.597132 4.113167 16 8 0 0.674027 2.607719 3.528770 17 6 0 1.083285 2.253522 6.640848 18 6 0 1.329821 1.751760 7.925214 19 6 0 1.681422 0.410704 8.122427 20 6 0 1.798558 -0.473050 7.042051 21 1 0 2.073334 -1.513022 7.183809 22 1 0 1.867177 0.051977 9.130102 23 1 0 1.248671 2.412292 8.783287 24 1 0 0.812911 3.291093 6.476296 25 1 0 1.600699 -0.909381 1.958853 26 1 0 -0.513940 1.281601 1.648809 27 1 0 -0.822153 -0.440286 1.897576 28 1 0 0.222709 -1.003069 -0.282687 29 1 0 -0.995559 0.230359 -0.574111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533057 0.000000 3 C 2.514491 1.535521 0.000000 4 C 2.944049 2.552927 1.537488 0.000000 5 N 2.464308 2.792130 2.472279 1.391054 0.000000 6 C 1.517681 2.544807 2.947232 2.522744 1.399600 7 O 2.418978 3.662962 4.159535 3.591121 2.270589 8 H 3.378061 3.791458 3.387154 2.042463 1.016339 9 O 4.156314 3.656111 2.427803 1.212905 2.272566 10 N 3.824842 2.497292 1.447265 2.441948 3.662330 11 C 4.853382 3.587038 2.508137 3.532747 4.813157 12 O 5.002720 3.968255 2.904372 3.969250 5.148378 13 C 6.061221 4.657455 3.708717 4.544149 5.873171 14 C 5.936731 4.483704 3.713913 4.333535 5.582086 15 C 4.586264 3.191216 2.521958 3.062009 4.195847 16 O 4.478944 3.231892 2.931658 3.117588 3.954940 17 C 7.156773 5.694704 5.035722 5.518938 6.717060 18 C 8.292242 6.809269 6.067751 6.635386 7.908020 19 C 8.382001 6.925200 6.064414 6.775137 8.116673 20 C 7.366663 5.972577 5.027868 5.854214 7.205589 21 H 7.716640 6.407714 5.422990 6.313984 7.656743 22 H 9.398266 7.948674 7.077308 7.798939 9.154057 23 H 9.257402 7.770743 7.082637 7.584772 8.827043 24 H 7.359737 5.944620 5.435190 5.756775 6.828798 25 H 2.781327 2.164369 1.098591 2.126372 2.951069 26 H 2.171660 1.094121 2.155744 2.846020 3.028914 27 H 2.171463 1.094038 2.159912 3.488976 3.841223 28 H 1.099450 2.176163 2.814290 3.358340 2.974715 29 H 1.091822 2.191857 3.480719 3.930903 3.308100 6 7 8 9 10 6 C 0.000000 7 O 1.214079 0.000000 8 H 2.052606 2.454841 0.000000 9 O 3.599426 4.540455 2.458618 0.000000 10 N 4.302046 5.507320 4.450231 2.764567 0.000000 11 C 5.452379 6.662250 5.572699 3.644910 1.406116 12 O 5.682895 6.859823 5.922508 4.164711 2.327819 13 C 6.606151 7.810034 6.550251 4.409757 2.307188 14 C 6.346511 7.504115 6.194929 4.163743 2.306427 15 C 4.908964 6.044961 4.848556 3.130426 1.405466 16 O 4.610999 5.628495 4.509942 3.254468 2.329001 17 C 7.509769 8.623137 7.243966 5.222404 3.667088 18 C 8.720023 9.866199 8.442872 6.270786 4.632544 19 C 8.911287 10.101498 8.707687 6.437171 4.632790 20 C 7.953473 9.160590 7.855714 5.619082 3.668073 21 H 8.364897 9.572486 8.326666 6.112580 4.201096 22 H 9.954059 11.149509 9.736602 7.426319 5.661654 23 H 9.651633 10.772600 9.317318 7.171587 5.661595 24 H 7.607376 8.647546 7.283432 5.457090 4.198978 25 H 3.319884 4.474927 3.826065 2.898802 2.028279 26 H 2.856791 3.864779 3.917436 3.819801 2.734781 27 H 3.484880 4.535146 4.851869 4.523840 2.753026 28 H 2.120051 2.867196 3.846839 4.528112 4.159687 29 H 2.113612 2.581390 4.118485 5.131722 4.668022 11 12 13 14 15 11 C 0.000000 12 O 1.213574 0.000000 13 C 1.495115 2.452354 0.000000 14 C 2.344594 3.526439 1.395359 0.000000 15 C 2.339433 3.499077 2.346152 1.495843 0.000000 16 O 3.499983 4.605374 3.527306 2.451892 1.213642 17 C 3.671653 4.805706 2.427909 1.386445 2.612664 18 C 4.234408 5.191624 2.760729 2.380772 3.828910 19 C 3.828297 4.528487 2.380591 2.760727 4.235345 20 C 2.612594 3.160912 1.386502 2.428109 3.673195 21 H 2.915226 3.032769 2.156130 3.413191 4.499042 22 H 4.746176 5.291356 3.369536 3.846224 5.319679 23 H 5.319002 6.272626 3.846489 3.370064 4.746942 24 H 4.496806 5.681671 3.412596 2.155500 2.913952 25 H 2.497847 2.397348 3.931688 4.296426 3.358198 26 H 3.997365 4.635694 4.780660 4.289177 2.912466 27 H 3.520677 3.772704 4.571816 4.574678 3.521591 28 H 4.935609 4.813082 6.288408 6.399102 5.167004 29 H 5.716058 5.899953 6.844481 6.632263 5.276778 16 17 18 19 20 16 O 0.000000 17 C 3.158793 0.000000 18 C 4.526748 1.400764 0.000000 19 C 5.190703 2.439021 1.400339 0.000000 20 C 4.806126 2.847239 2.439153 1.400697 0.000000 21 H 5.683122 3.932157 3.429474 2.176079 1.084961 22 H 6.271391 3.414334 2.151690 1.085633 2.154139 23 H 5.289457 2.154671 1.085900 2.151829 3.414597 24 H 3.028893 1.084774 2.176260 3.429388 3.931965 25 H 3.961484 5.673865 6.538540 6.303871 5.105727 26 H 2.589229 5.330686 6.558488 6.890995 6.124827 27 H 3.766919 5.778055 6.765240 6.763197 5.773632 28 H 5.269600 7.699436 8.728368 8.647112 7.511059 29 H 5.027226 7.776273 8.942068 9.101018 8.142960 21 22 23 24 25 21 H 0.000000 22 H 2.505948 0.000000 23 H 4.318159 2.464532 0.000000 24 H 5.016849 4.318106 2.506868 0.000000 25 H 5.280903 7.240307 7.598049 6.218672 0.000000 26 H 6.718641 7.946788 7.435459 5.394740 3.060755 27 H 6.121999 7.732027 7.735537 6.128727 2.468607 28 H 7.709308 9.613428 9.742134 8.029447 2.632895 29 H 8.523075 10.119231 9.867031 7.896005 3.802035 26 27 28 29 26 H 0.000000 27 H 1.766854 0.000000 28 H 3.081078 2.482340 0.000000 29 H 2.505682 2.566919 1.757968 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.454050 0.646975 -1.250473 2 6 0 -1.951756 0.381746 -1.402230 3 6 0 -1.238521 0.610945 -0.061861 4 6 0 -1.869918 -0.198834 1.082456 5 7 0 -3.223887 -0.478848 0.929519 6 6 0 -4.086416 -0.145470 -0.121092 7 8 0 -5.262732 -0.441388 -0.069122 8 1 0 -3.649453 -0.990094 1.697937 9 8 0 -1.252851 -0.574828 2.056621 10 7 0 0.185879 0.359513 -0.111303 11 6 0 1.149038 1.359032 0.113302 12 8 0 0.907675 2.531009 0.315725 13 6 0 2.468514 0.659921 0.038506 14 6 0 2.235790 -0.692666 -0.213237 15 6 0 0.759116 -0.906898 -0.318518 16 8 0 0.144594 -1.926822 -0.553135 17 6 0 3.278362 -1.599208 -0.329225 18 6 0 4.580524 -1.104205 -0.182633 19 6 0 4.813894 0.253217 0.070136 20 6 0 3.753100 1.160660 0.185092 21 1 0 3.923025 2.213648 0.383795 22 1 0 5.834659 0.606224 0.179783 23 1 0 5.424223 -1.782880 -0.264789 24 1 0 3.085941 -2.649134 -0.522521 25 1 0 -1.327175 1.668470 0.222188 26 1 0 -1.777417 -0.648644 -1.726270 27 1 0 -1.522222 1.045408 -2.158519 28 1 0 -3.636717 1.710772 -1.041284 29 1 0 -4.008358 0.406505 -2.159863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0518077 0.2137422 0.2007925 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1389.7752836594 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.74D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999703 0.024256 -0.001459 -0.001592 Ang= 2.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.873856279 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316381 0.000947618 0.000985155 2 6 -0.000081735 0.000621180 -0.000857013 3 6 0.001777600 -0.002049677 0.000112517 4 6 -0.002758109 0.004607335 0.001555001 5 7 0.000989419 -0.000382483 -0.001057645 6 6 0.002474100 -0.003527802 -0.000391928 7 8 -0.000858902 0.001514720 0.000294231 8 1 -0.000010380 0.000334334 0.000040868 9 8 0.000979754 -0.001844011 -0.000716769 10 7 -0.002172270 -0.000335905 -0.002799712 11 6 0.000963684 0.002061062 0.003476908 12 8 0.000052497 -0.000504039 -0.000640393 13 6 0.000494404 -0.001854844 -0.001999036 14 6 -0.000465897 0.001304525 -0.002451932 15 6 0.000556577 -0.000554938 0.004172271 16 8 0.000021388 0.000370818 -0.000690151 17 6 -0.000028878 -0.000198455 0.000266664 18 6 -0.000057324 0.000193211 0.000072258 19 6 0.000010691 -0.000140151 0.000098264 20 6 -0.000060263 0.000070222 0.000229459 21 1 0.000051376 -0.000407127 -0.000002991 22 1 0.000100652 -0.000134413 0.000411483 23 1 -0.000001197 0.000173914 0.000195555 24 1 -0.000169929 0.000479778 -0.000118358 25 1 -0.000486750 -0.000475060 -0.000158878 26 1 -0.000187956 0.000193673 -0.000040019 27 1 -0.000078421 -0.000301367 0.000090164 28 1 0.000216579 -0.000098599 -0.000093301 29 1 -0.000954331 -0.000063519 0.000017329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607335 RMS 0.001260585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001864799 RMS 0.000439852 Search for a local minimum. Step number 7 out of a maximum of 174 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 6 7 DE= -3.06D-04 DEPred=-3.96D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 3.1642D+00 1.0705D+00 Trust test= 7.72D-01 RLast= 3.57D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00541 0.00843 0.01352 0.01682 Eigenvalues --- 0.01893 0.02064 0.02182 0.02344 0.02421 Eigenvalues --- 0.02647 0.02663 0.02697 0.02714 0.02749 Eigenvalues --- 0.02774 0.02812 0.02816 0.02859 0.02889 Eigenvalues --- 0.03450 0.04028 0.04373 0.04950 0.05415 Eigenvalues --- 0.05930 0.06834 0.07908 0.08663 0.09613 Eigenvalues --- 0.11821 0.15385 0.15920 0.15989 0.16000 Eigenvalues --- 0.16000 0.16003 0.18819 0.20580 0.21999 Eigenvalues --- 0.22316 0.23288 0.23936 0.24517 0.24785 Eigenvalues --- 0.24954 0.24988 0.24996 0.25021 0.27008 Eigenvalues --- 0.27615 0.27836 0.28841 0.29603 0.31318 Eigenvalues --- 0.31767 0.31873 0.32015 0.32186 0.32597 Eigenvalues --- 0.32818 0.33176 0.34515 0.36578 0.43343 Eigenvalues --- 0.44043 0.44720 0.45630 0.46254 0.48090 Eigenvalues --- 0.49289 0.50087 0.51540 0.53786 0.55230 Eigenvalues --- 0.57076 0.58390 0.99301 1.00020 1.00611 Eigenvalues --- 1.03238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.43610064D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70246 -0.70246 Iteration 1 RMS(Cart)= 0.07031715 RMS(Int)= 0.00163816 Iteration 2 RMS(Cart)= 0.00265190 RMS(Int)= 0.00031033 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00031033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89706 -0.00058 -0.00025 -0.00182 -0.00209 2.89497 R2 2.86800 0.00048 -0.00187 0.00278 0.00112 2.86912 R3 2.07766 0.00016 -0.00145 0.00046 -0.00100 2.07666 R4 2.06324 0.00081 -0.00243 0.00209 -0.00035 2.06290 R5 2.90171 0.00028 0.00335 0.00137 0.00458 2.90629 R6 2.06759 0.00024 -0.00191 0.00048 -0.00143 2.06615 R7 2.06743 0.00028 -0.00153 0.00059 -0.00095 2.06649 R8 2.90543 0.00062 -0.00103 0.00032 -0.00093 2.90450 R9 2.73493 0.00030 -0.00457 -0.00024 -0.00481 2.73013 R10 2.07604 0.00031 -0.00021 0.00108 0.00087 2.07690 R11 2.62871 0.00030 0.00087 0.00033 0.00119 2.62990 R12 2.29206 -0.00020 0.00015 -0.00017 -0.00002 2.29204 R13 2.64486 -0.00009 -0.00134 -0.00012 -0.00128 2.64358 R14 1.92060 0.00016 -0.00018 0.00036 0.00018 1.92078 R15 2.29428 0.00013 0.00047 0.00017 0.00063 2.29491 R16 2.65717 0.00076 -0.00298 0.00087 -0.00199 2.65518 R17 2.65595 0.00100 -0.00140 0.00175 0.00046 2.65641 R18 2.29332 0.00063 0.00094 0.00094 0.00188 2.29520 R19 2.82536 -0.00186 -0.00375 -0.00418 -0.00797 2.81739 R20 2.63685 0.00098 -0.00184 0.00125 -0.00073 2.63611 R21 2.62011 0.00059 -0.00017 0.00080 0.00063 2.62074 R22 2.82673 -0.00182 -0.00323 -0.00396 -0.00724 2.81949 R23 2.62000 0.00051 0.00026 0.00082 0.00108 2.62108 R24 2.29345 0.00064 0.00090 0.00091 0.00181 2.29526 R25 2.64706 0.00043 0.00072 0.00079 0.00151 2.64857 R26 2.04993 0.00052 -0.00199 0.00123 -0.00075 2.04917 R27 2.64626 0.00054 -0.00003 0.00083 0.00081 2.64707 R28 2.05205 0.00026 -0.00128 0.00067 -0.00061 2.05144 R29 2.64693 0.00045 0.00073 0.00079 0.00152 2.64845 R30 2.05155 0.00044 -0.00172 0.00117 -0.00055 2.05100 R31 2.05028 0.00040 -0.00168 0.00091 -0.00077 2.04951 A1 1.97320 0.00027 0.00427 0.00540 0.00920 1.98240 A2 1.92734 0.00010 0.00327 -0.00173 0.00158 1.92893 A3 1.95730 -0.00049 -0.00064 -0.00272 -0.00316 1.95414 A4 1.86962 -0.00040 -0.00125 -0.00374 -0.00493 1.86469 A5 1.86844 0.00044 -0.00489 0.00351 -0.00118 1.86726 A6 1.86213 0.00008 -0.00125 -0.00099 -0.00231 1.85982 A7 1.92084 -0.00009 0.00294 -0.00054 0.00151 1.92235 A8 1.92665 0.00007 0.00066 0.00105 0.00188 1.92853 A9 1.92646 -0.00009 -0.00054 -0.00210 -0.00230 1.92416 A10 1.90190 0.00007 -0.00092 0.00171 0.00100 1.90290 A11 1.90765 0.00003 -0.00086 -0.00046 -0.00101 1.90664 A12 1.87967 0.00002 -0.00139 0.00039 -0.00114 1.87854 A13 1.96094 -0.00027 -0.00376 -0.00757 -0.01226 1.94867 A14 1.98384 0.00011 0.00601 0.00105 0.00745 1.99129 A15 1.90911 -0.00013 -0.00387 -0.00084 -0.00461 1.90450 A16 1.91570 -0.00006 0.00224 0.00065 0.00336 1.91906 A17 1.85607 0.00031 -0.00085 0.00413 0.00336 1.85943 A18 1.82915 0.00008 -0.00001 0.00362 0.00344 1.83260 A19 2.00856 0.00032 -0.00234 -0.00265 -0.00714 2.00141 A20 2.15570 -0.00012 0.00355 0.00207 0.00502 2.16072 A21 2.11892 -0.00020 -0.00055 0.00044 -0.00071 2.11822 A22 2.25805 -0.00061 0.00371 -0.00231 -0.00036 2.25770 A23 2.01053 0.00027 0.00153 0.00157 0.00231 2.01284 A24 2.01453 0.00034 -0.00333 0.00097 -0.00312 2.01140 A25 2.01107 0.00033 0.00054 0.00494 0.00484 2.01591 A26 2.16860 -0.00008 -0.00097 -0.00119 -0.00223 2.16637 A27 2.10239 -0.00020 -0.00030 -0.00134 -0.00170 2.10069 A28 2.14743 0.00005 -0.00112 -0.00027 -0.00240 2.14503 A29 2.16880 0.00122 -0.00244 0.00377 0.00031 2.16912 A30 1.96566 -0.00128 0.00265 -0.00469 -0.00257 1.96308 A31 2.18570 -0.00096 0.00146 -0.00362 -0.00225 2.18345 A32 1.83810 0.00073 -0.00181 0.00314 0.00150 1.83960 A33 2.25937 0.00023 0.00037 0.00047 0.00075 2.26012 A34 1.89136 -0.00005 0.00084 -0.00066 0.00010 1.89145 A35 2.26985 0.00013 -0.00106 0.00063 -0.00038 2.26947 A36 2.12196 -0.00007 0.00021 0.00003 0.00026 2.12223 A37 1.89249 -0.00004 0.00077 -0.00061 0.00008 1.89257 A38 2.12174 -0.00016 -0.00003 -0.00043 -0.00044 2.12131 A39 2.26895 0.00020 -0.00073 0.00104 0.00035 2.26931 A40 1.83715 0.00064 -0.00237 0.00282 0.00062 1.83777 A41 2.18857 -0.00081 0.00307 -0.00269 0.00030 2.18886 A42 2.25728 0.00016 -0.00067 -0.00014 -0.00089 2.25639 A43 2.04792 0.00012 0.00049 0.00031 0.00079 2.04871 A44 2.11107 -0.00010 -0.00014 -0.00040 -0.00053 2.11055 A45 2.12419 -0.00001 -0.00035 0.00009 -0.00026 2.12393 A46 2.11339 0.00006 -0.00071 0.00009 -0.00063 2.11276 A47 2.08690 -0.00004 0.00150 0.00011 0.00162 2.08852 A48 2.08290 -0.00002 -0.00079 -0.00020 -0.00099 2.08191 A49 2.11367 -0.00004 -0.00023 -0.00028 -0.00051 2.11316 A50 2.08303 0.00002 -0.00135 -0.00015 -0.00149 2.08153 A51 2.08649 0.00003 0.00157 0.00043 0.00201 2.08849 A52 2.04768 0.00010 0.00027 0.00027 0.00053 2.04821 A53 2.11178 -0.00011 -0.00038 -0.00053 -0.00090 2.11088 A54 2.12372 0.00001 0.00011 0.00026 0.00037 2.12409 D1 -0.93622 0.00023 0.01460 0.02065 0.03542 -0.90079 D2 1.16383 0.00031 0.01576 0.02310 0.03886 1.20269 D3 -3.04331 0.00032 0.01412 0.02293 0.03718 -3.00612 D4 1.15813 -0.00002 0.01815 0.01829 0.03648 1.19461 D5 -3.02500 0.00006 0.01931 0.02074 0.03992 -2.98508 D6 -0.94896 0.00006 0.01766 0.02057 0.03824 -0.91072 D7 -3.05075 -0.00017 0.01834 0.01412 0.03258 -3.01817 D8 -0.95070 -0.00009 0.01951 0.01657 0.03602 -0.91468 D9 1.12534 -0.00009 0.01786 0.01640 0.03434 1.15968 D10 0.48155 -0.00046 -0.00687 -0.03199 -0.03900 0.44255 D11 -2.71092 0.00066 -0.03255 0.02265 -0.01006 -2.72099 D12 -1.64555 -0.00048 -0.01276 -0.03061 -0.04333 -1.68888 D13 1.44517 0.00064 -0.03844 0.02403 -0.01440 1.43077 D14 2.64562 -0.00059 -0.00838 -0.02937 -0.03780 2.60782 D15 -0.54685 0.00053 -0.03406 0.02527 -0.00887 -0.55572 D16 0.93569 0.00027 0.00636 0.02458 0.03068 0.96637 D17 3.12443 0.00006 0.01120 0.02003 0.03111 -3.12765 D18 -1.12129 0.00014 0.01232 0.02465 0.03691 -1.08438 D19 -1.17924 0.00019 0.00430 0.02254 0.02677 -1.15247 D20 1.00950 -0.00002 0.00914 0.01799 0.02719 1.03670 D21 3.04696 0.00006 0.01026 0.02260 0.03300 3.07996 D22 3.05406 0.00011 0.00699 0.02135 0.02814 3.08220 D23 -1.04038 -0.00010 0.01183 0.01680 0.02856 -1.01182 D24 0.99708 -0.00002 0.01295 0.02142 0.03437 1.03145 D25 -0.48933 -0.00069 -0.03574 -0.05718 -0.09272 -0.58204 D26 2.65372 0.00076 -0.06707 0.05280 -0.01412 2.63960 D27 -2.71481 -0.00059 -0.04260 -0.05326 -0.09581 -2.81062 D28 0.42824 0.00087 -0.07393 0.05672 -0.01722 0.41102 D29 1.59882 -0.00081 -0.04321 -0.05989 -0.10315 1.49567 D30 -1.54132 0.00064 -0.07454 0.05009 -0.02456 -1.56588 D31 2.03661 0.00060 0.06886 0.04560 0.11469 2.15129 D32 -1.16367 0.00017 0.02872 0.01845 0.04748 -1.11619 D33 -2.03394 0.00028 0.07028 0.03679 0.10677 -1.92717 D34 1.04897 -0.00015 0.03014 0.00965 0.03956 1.08853 D35 -0.04700 0.00065 0.07030 0.04369 0.11394 0.06694 D36 3.03591 0.00022 0.03016 0.01654 0.04674 3.08264 D37 0.01634 0.00054 0.05139 0.05121 0.10249 0.11883 D38 -3.11114 0.00032 0.00184 0.03006 0.03158 -3.07956 D39 -3.12667 -0.00088 0.08212 -0.05623 0.02601 -3.10066 D40 0.02903 -0.00110 0.03256 -0.07738 -0.04489 -0.01586 D41 -0.01059 0.00018 -0.02845 -0.00392 -0.03243 -0.04303 D42 -3.10340 -0.00090 -0.00381 -0.05630 -0.06017 3.11962 D43 3.11686 0.00040 0.02140 0.01728 0.03846 -3.12786 D44 0.02405 -0.00067 0.04603 -0.03511 0.01073 0.03478 D45 -0.05434 -0.00020 -0.02295 -0.01531 -0.03824 -0.09258 D46 3.09155 -0.00011 -0.02543 -0.01279 -0.03819 3.05336 D47 3.13980 0.00012 0.01299 0.00875 0.02174 -3.12165 D48 0.00250 0.00021 0.01051 0.01127 0.02179 0.02429 D49 -3.08670 0.00015 0.02607 0.01296 0.03907 -3.04762 D50 0.07447 0.00014 0.02427 0.01317 0.03747 0.11193 D51 0.00160 -0.00022 -0.01038 -0.01159 -0.02197 -0.02037 D52 -3.12042 -0.00022 -0.01218 -0.01139 -0.02358 3.13919 D53 -0.00593 -0.00011 -0.00628 -0.00623 -0.01253 -0.01845 D54 -3.14072 -0.00013 -0.00397 -0.00595 -0.00994 3.13253 D55 3.14021 -0.00001 -0.00892 -0.00355 -0.01246 3.12775 D56 0.00542 -0.00004 -0.00660 -0.00327 -0.00987 -0.00445 D57 0.00699 -0.00002 0.00022 -0.00057 -0.00036 0.00663 D58 -3.13603 -0.00001 0.00251 0.00062 0.00313 -3.13290 D59 -3.14072 0.00000 -0.00186 -0.00082 -0.00269 3.13978 D60 -0.00055 0.00001 0.00043 0.00037 0.00080 0.00025 D61 3.13423 0.00001 -0.00258 -0.00067 -0.00324 3.13099 D62 -0.00417 -0.00000 -0.00310 -0.00118 -0.00428 -0.00845 D63 0.00022 -0.00002 -0.00000 -0.00036 -0.00036 -0.00014 D64 -3.13818 -0.00003 -0.00053 -0.00087 -0.00140 -3.13958 D65 -0.00540 0.00014 0.00596 0.00714 0.01310 0.00770 D66 3.11556 0.00013 0.00792 0.00689 0.01482 3.13038 D67 3.13777 0.00013 0.00340 0.00582 0.00922 -3.13619 D68 -0.02445 0.00012 0.00537 0.00557 0.01094 -0.01351 D69 0.00072 0.00001 -0.00047 -0.00009 -0.00056 0.00017 D70 3.13881 0.00001 -0.00037 0.00010 -0.00028 3.13853 D71 3.14055 0.00002 0.00237 0.00138 0.00376 -3.13887 D72 -0.00455 0.00002 0.00247 0.00157 0.00405 -0.00050 D73 -0.00061 -0.00001 0.00011 -0.00019 -0.00008 -0.00069 D74 3.13965 -0.00002 -0.00000 -0.00044 -0.00044 3.13921 D75 -3.13867 -0.00002 0.00001 -0.00037 -0.00036 -3.13903 D76 0.00159 -0.00002 -0.00011 -0.00062 -0.00073 0.00087 D77 0.00032 0.00000 0.00031 0.00019 0.00050 0.00081 D78 3.14057 -0.00000 -0.00006 -0.00021 -0.00026 3.14030 D79 -3.13995 0.00001 0.00042 0.00044 0.00086 -3.13909 D80 0.00031 0.00000 0.00006 0.00004 0.00010 0.00040 D81 -0.00011 0.00001 -0.00036 0.00008 -0.00027 -0.00038 D82 3.13827 0.00002 0.00017 0.00060 0.00077 3.13904 D83 -3.14036 0.00002 0.00001 0.00049 0.00049 -3.13986 D84 -0.00198 0.00003 0.00054 0.00100 0.00154 -0.00044 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.257710 0.001800 NO RMS Displacement 0.070208 0.001200 NO Predicted change in Energy=-3.558406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054963 0.075869 -0.086285 2 6 0 -0.161414 0.340711 1.418842 3 6 0 1.208365 0.142948 2.089564 4 6 0 2.291309 1.015798 1.435564 5 7 0 2.128106 1.216691 0.068162 6 6 0 1.063362 0.849488 -0.761574 7 8 0 1.081002 1.129674 -1.943094 8 1 0 2.868626 1.745187 -0.385114 9 8 0 3.265585 1.435642 2.023471 10 7 0 1.201253 0.354410 3.518708 11 6 0 1.623728 -0.621730 4.436786 12 8 0 1.946350 -1.757035 4.150124 13 6 0 1.573962 0.041676 5.771023 14 6 0 1.157418 1.360766 5.590917 15 6 0 0.917005 1.585131 4.135596 16 8 0 0.537652 2.587688 3.564434 17 6 0 1.026191 2.232821 6.661486 18 6 0 1.329170 1.737611 7.937165 19 6 0 1.746807 0.412773 8.117528 20 6 0 1.876012 -0.459642 7.028305 21 1 0 2.200738 -1.486534 7.155990 22 1 0 1.975091 0.060029 9.118241 23 1 0 1.241321 2.388978 8.801154 24 1 0 0.704279 3.257122 6.509671 25 1 0 1.526251 -0.900871 1.958039 26 1 0 -0.505126 1.361901 1.604514 27 1 0 -0.886582 -0.340514 1.872591 28 1 0 0.134454 -0.989589 -0.277474 29 1 0 -0.978562 0.326795 -0.611334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531953 0.000000 3 C 2.516906 1.537945 0.000000 4 C 2.950336 2.543988 1.536994 0.000000 5 N 2.468019 2.798853 2.466762 1.391684 0.000000 6 C 1.518272 2.552086 2.940955 2.522485 1.398921 7 O 2.418400 3.669969 4.153575 3.590702 2.269173 8 H 3.379836 3.795781 3.383440 2.044547 1.016433 9 O 4.162462 3.648120 2.430552 1.212896 2.272671 10 N 3.827746 2.503295 1.444720 2.442364 3.675439 11 C 4.874712 3.636071 2.503339 3.483460 4.766452 12 O 5.031099 4.037711 2.898355 3.895695 5.053563 13 C 6.079690 4.694937 3.700953 4.501078 5.848963 14 C 5.945709 4.492888 3.707445 4.321072 5.609262 15 C 4.587687 3.176842 2.520125 3.082698 4.259875 16 O 4.470814 3.184520 2.932891 3.174624 4.078369 17 C 7.166153 5.698755 5.030231 5.512887 6.761558 18 C 8.309811 6.830937 6.062341 6.611924 7.926592 19 C 8.406094 6.965550 6.057975 6.731178 8.098393 20 C 7.391402 6.021440 5.019963 5.798978 7.163605 21 H 7.744665 6.467878 5.413749 6.244448 7.586172 22 H 9.425745 7.995260 7.070858 7.748355 9.124977 23 H 9.274556 7.788555 7.077511 7.565712 8.855834 24 H 7.362300 5.930550 5.430426 5.769641 6.905338 25 H 2.762882 2.163440 1.099049 2.128830 2.901368 26 H 2.171480 1.093362 2.158048 2.822832 3.052110 27 H 2.168447 1.093538 2.160930 3.482753 3.843072 28 H 1.098923 2.175942 2.835277 3.407066 2.993624 29 H 1.091639 2.188501 3.480130 3.918746 3.302274 6 7 8 9 10 6 C 0.000000 7 O 1.214415 0.000000 8 H 2.050116 2.449848 0.000000 9 O 3.598589 4.538685 2.460625 0.000000 10 N 4.311024 5.517859 4.467014 2.768802 0.000000 11 C 5.431523 6.638135 5.513872 3.571074 1.405063 12 O 5.630134 6.797737 5.803838 4.056627 2.326382 13 C 6.602129 7.806046 6.517371 4.341530 2.304266 14 C 6.373727 7.537942 6.228078 4.144472 2.304067 15 C 4.954278 6.097935 4.926588 3.162159 1.405711 16 O 4.691701 5.723102 4.662851 3.338172 2.330233 17 C 7.550948 8.675179 7.299790 5.211676 3.665533 18 C 8.747999 9.902055 8.463469 6.229981 4.631671 19 C 8.916068 10.108084 8.679212 6.363213 4.631434 20 C 7.940809 9.145708 7.797778 5.529139 3.665413 21 H 8.332973 9.533713 8.231546 6.001314 4.197364 22 H 9.953152 11.148841 9.692880 7.341216 5.660411 23 H 9.687490 10.818984 9.351476 7.137470 5.660858 24 H 7.667898 8.724517 7.382981 5.477598 4.197450 25 H 3.267158 4.420430 3.780735 2.913565 2.029049 26 H 2.884631 3.892975 3.935445 3.794631 2.755160 27 H 3.486720 4.537873 4.852728 4.518627 2.748031 28 H 2.116465 2.856837 3.868627 4.580401 4.165980 29 H 2.113109 2.580698 4.106563 5.117081 4.670075 11 12 13 14 15 11 C 0.000000 12 O 1.214569 0.000000 13 C 1.490897 2.449765 0.000000 14 C 2.340887 3.524057 1.394971 0.000000 15 C 2.336751 3.497118 2.342748 1.492011 0.000000 16 O 3.498702 4.604788 3.524932 2.448689 1.214600 17 C 3.668078 4.803392 2.427775 1.387018 2.609893 18 C 4.231537 5.189907 2.761935 2.382517 3.826886 19 C 3.825337 4.526386 2.381947 2.762215 4.233057 20 C 2.608810 3.157863 1.386835 2.428239 3.669953 21 H 2.911167 3.028715 2.155552 3.412489 4.495094 22 H 4.743866 5.290060 3.371217 3.847404 5.317163 23 H 5.315854 6.270452 3.847359 3.371925 4.745395 24 H 4.493076 5.679082 3.411897 2.155368 2.911535 25 H 2.496319 2.390552 3.928043 4.295212 3.360527 26 H 4.060612 4.713557 4.839979 4.319197 2.911815 27 H 3.599421 3.901178 4.625810 4.571459 3.475950 28 H 4.957570 4.845159 6.302381 6.403798 5.168825 29 H 5.758049 5.963970 6.879764 6.640740 5.264022 16 17 18 19 20 16 O 0.000000 17 C 3.155366 0.000000 18 C 4.524368 1.401565 0.000000 19 C 5.188735 2.439655 1.400767 0.000000 20 C 4.803730 2.847122 2.439873 1.401502 0.000000 21 H 5.680176 3.931627 3.430011 2.176688 1.084554 22 H 6.268975 3.414246 2.150915 1.085342 2.155854 23 H 5.287520 2.156117 1.085575 2.151337 3.414742 24 H 3.024951 1.084375 2.176498 3.429634 3.931447 25 H 3.965839 5.673843 6.538377 6.301873 5.101432 26 H 2.535987 5.355035 6.603655 6.956392 6.197204 27 H 3.669489 5.763182 6.782862 6.819194 5.850427 28 H 5.264953 7.702486 8.737577 8.662699 7.529161 29 H 4.984735 7.781124 8.966207 9.144838 8.193361 21 22 23 24 25 21 H 0.000000 22 H 2.508626 0.000000 23 H 4.318175 2.462309 0.000000 24 H 5.015914 4.317522 2.508581 0.000000 25 H 5.274147 7.238320 7.598191 6.219478 0.000000 26 H 6.801041 8.018880 7.476402 5.395840 3.061308 27 H 6.225689 7.800580 7.744874 6.080817 2.478520 28 H 7.731291 9.631671 9.749941 8.026493 2.634860 29 H 8.586468 10.171522 9.888145 7.882099 3.792483 26 27 28 29 26 H 0.000000 27 H 1.765104 0.000000 28 H 3.079033 2.467102 0.000000 29 H 2.491098 2.573645 1.755885 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.475968 0.441918 -1.317365 2 6 0 -1.979648 0.141571 -1.450400 3 6 0 -1.239650 0.559091 -0.168466 4 6 0 -1.843216 -0.108251 1.077613 5 7 0 -3.218226 -0.314505 1.017696 6 6 0 -4.098449 -0.121341 -0.052293 7 8 0 -5.279155 -0.377718 0.070213 8 1 0 -3.636618 -0.703383 1.858445 9 8 0 -1.209370 -0.365194 2.079279 10 7 0 0.186093 0.329259 -0.209101 11 6 0 1.129833 1.349771 -0.003890 12 8 0 0.866257 2.527275 0.134640 13 6 0 2.456070 0.668694 -0.005069 14 6 0 2.247700 -0.699222 -0.182080 15 6 0 0.780861 -0.940446 -0.309721 16 8 0 0.185614 -1.984597 -0.484888 17 6 0 3.305317 -1.595979 -0.215137 18 6 0 4.597438 -1.074708 -0.063207 19 6 0 4.806152 0.299055 0.113890 20 6 0 3.729806 1.196088 0.145805 21 1 0 3.879533 2.261244 0.284660 22 1 0 5.819087 0.671171 0.229904 23 1 0 5.452182 -1.743714 -0.081022 24 1 0 3.131647 -2.657764 -0.350489 25 1 0 -1.349048 1.643441 -0.026601 26 1 0 -1.817345 -0.925623 -1.624167 27 1 0 -1.559140 0.683550 -2.302021 28 1 0 -3.651303 1.526664 -1.302718 29 1 0 -4.048304 0.045560 -2.158203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585480 0.2128845 0.2011162 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1389.7012076244 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.74D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998924 0.046323 -0.000940 -0.002258 Ang= 5.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.873979560 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787529 -0.000418901 0.000104373 2 6 0.000410586 0.000387789 0.000471452 3 6 -0.000959910 0.000132766 -0.001567726 4 6 0.002795584 -0.004374987 -0.001512136 5 7 -0.000076507 0.001923891 -0.000132368 6 6 -0.000334221 0.000480758 0.000122994 7 8 -0.000014563 -0.000132468 0.000160718 8 1 0.000217500 0.000081048 0.000155271 9 8 -0.001173579 0.001236513 0.000783187 10 7 -0.002324107 0.000962101 -0.002658692 11 6 0.001397263 -0.000941858 0.001729125 12 8 -0.000367367 0.000549951 -0.000058520 13 6 0.000752296 -0.001540347 0.000227902 14 6 -0.000401285 0.001704829 -0.000139637 15 6 -0.000060896 0.000558908 0.002046573 16 8 0.000614383 -0.000240418 -0.000255611 17 6 0.000117719 -0.000719691 0.000658778 18 6 -0.000031387 -0.000271608 -0.000834145 19 6 -0.000110946 0.000036435 -0.000759528 20 6 -0.000301741 0.000692374 0.000632393 21 1 0.000236795 -0.000629113 0.000070148 22 1 0.000193251 -0.000402190 0.000488836 23 1 -0.000087008 0.000422386 0.000243750 24 1 -0.000245310 0.000744848 -0.000141835 25 1 0.000483143 0.000315615 -0.000014923 26 1 -0.000192334 0.000376627 0.000111430 27 1 -0.000474056 -0.000444828 0.000203485 28 1 0.000116541 -0.000594282 0.000134808 29 1 -0.000967374 0.000103851 -0.000270101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004374987 RMS 0.000958477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103032 RMS 0.000435400 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.23D-04 DEPred=-3.56D-04 R= 3.46D-01 Trust test= 3.46D-01 RLast= 3.59D-01 DXMaxT set to 1.88D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.00539 0.00800 0.01352 0.01663 Eigenvalues --- 0.01904 0.02132 0.02323 0.02384 0.02487 Eigenvalues --- 0.02647 0.02663 0.02698 0.02714 0.02747 Eigenvalues --- 0.02774 0.02812 0.02859 0.02889 0.03036 Eigenvalues --- 0.03698 0.04099 0.04413 0.04962 0.05469 Eigenvalues --- 0.05935 0.06923 0.07922 0.08720 0.09686 Eigenvalues --- 0.11840 0.15182 0.15937 0.15981 0.16000 Eigenvalues --- 0.16000 0.16003 0.18921 0.20473 0.21999 Eigenvalues --- 0.22314 0.23138 0.23926 0.24479 0.24633 Eigenvalues --- 0.24806 0.24991 0.25006 0.25011 0.27170 Eigenvalues --- 0.27599 0.27782 0.28770 0.29422 0.31324 Eigenvalues --- 0.31753 0.31888 0.32043 0.32148 0.32555 Eigenvalues --- 0.32815 0.33146 0.33874 0.36778 0.43285 Eigenvalues --- 0.43813 0.44327 0.45696 0.46264 0.48113 Eigenvalues --- 0.49444 0.50097 0.51548 0.53853 0.55086 Eigenvalues --- 0.57058 0.58155 0.99312 1.00024 1.00602 Eigenvalues --- 1.03291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.86550457D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66384 0.26974 0.06641 Iteration 1 RMS(Cart)= 0.02710238 RMS(Int)= 0.00029841 Iteration 2 RMS(Cart)= 0.00043791 RMS(Int)= 0.00006421 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89497 0.00009 0.00072 -0.00064 0.00009 2.89506 R2 2.86912 0.00071 -0.00020 0.00110 0.00084 2.86995 R3 2.07666 0.00057 0.00047 0.00106 0.00153 2.07819 R4 2.06290 0.00097 0.00035 0.00190 0.00225 2.06514 R5 2.90629 -0.00050 -0.00186 -0.00033 -0.00216 2.90413 R6 2.06615 0.00043 0.00066 0.00059 0.00126 2.06741 R7 2.06649 0.00068 0.00046 0.00124 0.00171 2.06819 R8 2.90450 -0.00001 0.00041 0.00135 0.00183 2.90632 R9 2.73013 0.00137 0.00205 0.00088 0.00293 2.73305 R10 2.07690 -0.00016 -0.00027 -0.00020 -0.00047 2.07643 R11 2.62990 0.00004 -0.00048 0.00081 0.00034 2.63024 R12 2.29204 -0.00014 -0.00001 -0.00014 -0.00015 2.29189 R13 2.64358 0.00058 0.00056 0.00038 0.00090 2.64447 R14 1.92078 0.00013 -0.00004 0.00019 0.00015 1.92093 R15 2.29491 -0.00019 -0.00026 0.00010 -0.00016 2.29475 R16 2.65518 0.00210 0.00095 0.00290 0.00382 2.65900 R17 2.65641 0.00130 -0.00002 0.00232 0.00226 2.65867 R18 2.29520 -0.00060 -0.00072 0.00031 -0.00041 2.29479 R19 2.81739 0.00014 0.00303 -0.00291 0.00014 2.81753 R20 2.63611 0.00139 0.00042 0.00209 0.00256 2.63867 R21 2.62074 0.00025 -0.00020 0.00053 0.00034 2.62108 R22 2.81949 0.00009 0.00274 -0.00291 -0.00015 2.81934 R23 2.62108 -0.00000 -0.00039 0.00033 -0.00006 2.62102 R24 2.29526 -0.00027 -0.00069 0.00049 -0.00021 2.29506 R25 2.64857 -0.00036 -0.00058 -0.00013 -0.00070 2.64787 R26 2.04917 0.00080 0.00044 0.00145 0.00189 2.05106 R27 2.64707 0.00032 -0.00027 0.00057 0.00030 2.64736 R28 2.05144 0.00045 0.00033 0.00075 0.00107 2.05251 R29 2.64845 -0.00037 -0.00058 -0.00009 -0.00067 2.64779 R30 2.05100 0.00062 0.00035 0.00111 0.00146 2.05246 R31 2.04951 0.00067 0.00042 0.00119 0.00161 2.05112 A1 1.98240 -0.00021 -0.00350 -0.00151 -0.00496 1.97744 A2 1.92893 0.00007 -0.00084 0.00019 -0.00065 1.92828 A3 1.95414 -0.00029 0.00112 -0.00182 -0.00072 1.95342 A4 1.86469 0.00021 0.00178 0.00151 0.00329 1.86798 A5 1.86726 0.00022 0.00086 0.00143 0.00226 1.86953 A6 1.85982 0.00003 0.00089 0.00048 0.00138 1.86120 A7 1.92235 -0.00031 -0.00079 -0.00193 -0.00263 1.91973 A8 1.92853 0.00001 -0.00070 0.00118 0.00049 1.92903 A9 1.92416 0.00013 0.00083 -0.00021 0.00056 1.92472 A10 1.90290 0.00019 -0.00025 0.00153 0.00126 1.90415 A11 1.90664 0.00005 0.00042 -0.00084 -0.00045 1.90619 A12 1.87854 -0.00006 0.00051 0.00032 0.00085 1.87939 A13 1.94867 0.00064 0.00448 0.00142 0.00607 1.95474 A14 1.99129 -0.00053 -0.00307 -0.00080 -0.00391 1.98737 A15 1.90450 0.00018 0.00192 0.00051 0.00238 1.90688 A16 1.91906 -0.00013 -0.00134 -0.00179 -0.00323 1.91582 A17 1.85943 -0.00043 -0.00105 0.00002 -0.00103 1.85840 A18 1.83260 0.00025 -0.00116 0.00068 -0.00045 1.83215 A19 2.00141 0.00028 0.00262 0.00241 0.00531 2.00672 A20 2.16072 -0.00068 -0.00202 -0.00234 -0.00441 2.15631 A21 2.11822 0.00050 0.00029 0.00084 0.00109 2.11931 A22 2.25770 -0.00078 -0.00023 -0.00259 -0.00246 2.25524 A23 2.01284 0.00016 -0.00092 0.00068 -0.00002 2.01282 A24 2.01140 0.00063 0.00136 0.00172 0.00331 2.01471 A25 2.01591 0.00039 -0.00168 0.00025 -0.00138 2.01453 A26 2.16637 -0.00025 0.00084 -0.00022 0.00065 2.16702 A27 2.10069 -0.00014 0.00060 0.00007 0.00070 2.10139 A28 2.14503 -0.00010 0.00091 -0.00169 -0.00045 2.14458 A29 2.16912 0.00132 0.00012 0.00361 0.00407 2.17318 A30 1.96308 -0.00125 0.00061 -0.00398 -0.00319 1.95989 A31 2.18345 -0.00058 0.00062 -0.00205 -0.00142 2.18204 A32 1.83960 0.00064 -0.00033 0.00218 0.00179 1.84139 A33 2.26012 -0.00006 -0.00029 -0.00016 -0.00043 2.25969 A34 1.89145 -0.00016 -0.00011 -0.00048 -0.00057 1.89088 A35 2.26947 0.00029 0.00023 0.00057 0.00078 2.27025 A36 2.12223 -0.00014 -0.00011 -0.00008 -0.00020 2.12203 A37 1.89257 -0.00002 -0.00010 -0.00018 -0.00026 1.89231 A38 2.12131 -0.00014 0.00015 -0.00036 -0.00021 2.12109 A39 2.26931 0.00016 -0.00005 0.00054 0.00047 2.26978 A40 1.83777 0.00078 0.00001 0.00217 0.00213 1.83990 A41 2.18886 -0.00081 -0.00039 -0.00202 -0.00238 2.18648 A42 2.25639 0.00003 0.00036 -0.00011 0.00028 2.25667 A43 2.04871 -0.00007 -0.00031 -0.00003 -0.00034 2.04837 A44 2.11055 0.00000 0.00019 -0.00018 0.00001 2.11055 A45 2.12393 0.00007 0.00012 0.00022 0.00033 2.12426 A46 2.11276 0.00029 0.00028 0.00047 0.00076 2.11352 A47 2.08852 -0.00035 -0.00069 -0.00082 -0.00151 2.08701 A48 2.08191 0.00006 0.00041 0.00034 0.00075 2.08266 A49 2.11316 0.00013 0.00019 0.00001 0.00021 2.11337 A50 2.08153 0.00017 0.00063 0.00056 0.00119 2.08272 A51 2.08849 -0.00030 -0.00082 -0.00057 -0.00139 2.08710 A52 2.04821 -0.00007 -0.00020 -0.00002 -0.00022 2.04799 A53 2.11088 0.00003 0.00034 -0.00024 0.00009 2.11097 A54 2.12409 0.00004 -0.00014 0.00026 0.00012 2.12421 D1 -0.90079 -0.00019 -0.01329 -0.00869 -0.02200 -0.92279 D2 1.20269 -0.00014 -0.01455 -0.00727 -0.02182 1.18088 D3 -3.00612 -0.00013 -0.01383 -0.00626 -0.02010 -3.02623 D4 1.19461 -0.00000 -0.01398 -0.00763 -0.02162 1.17299 D5 -2.98508 0.00004 -0.01524 -0.00622 -0.02145 -3.00653 D6 -0.91072 0.00006 -0.01452 -0.00521 -0.01973 -0.93045 D7 -3.01817 -0.00010 -0.01269 -0.00808 -0.02079 -3.03896 D8 -0.91468 -0.00006 -0.01395 -0.00666 -0.02061 -0.93529 D9 1.15968 -0.00004 -0.01323 -0.00565 -0.01889 1.14079 D10 0.44255 0.00046 0.01376 0.01136 0.02512 0.46767 D11 -2.72099 0.00027 0.00646 0.01692 0.02340 -2.69759 D12 -1.68888 0.00035 0.01577 0.01100 0.02676 -1.66212 D13 1.43077 0.00015 0.00847 0.01656 0.02504 1.45581 D14 2.60782 0.00011 0.01350 0.00908 0.02257 2.63039 D15 -0.55572 -0.00008 0.00620 0.01464 0.02085 -0.53486 D16 0.96637 -0.00010 -0.01091 -0.00231 -0.01315 0.95322 D17 -3.12765 -0.00017 -0.01152 -0.00420 -0.01568 3.13986 D18 -1.08438 -0.00006 -0.01357 -0.00350 -0.01704 -1.10143 D19 -1.15247 -0.00004 -0.00941 -0.00354 -0.01292 -1.16539 D20 1.03670 -0.00011 -0.01001 -0.00543 -0.01544 1.02126 D21 3.07996 -0.00000 -0.01206 -0.00473 -0.01681 3.06315 D22 3.08220 -0.00010 -0.01012 -0.00432 -0.01440 3.06780 D23 -1.01182 -0.00018 -0.01072 -0.00622 -0.01692 -1.02874 D24 1.03145 -0.00007 -0.01278 -0.00552 -0.01829 1.01315 D25 -0.58204 0.00054 0.03455 0.01016 0.04471 -0.53733 D26 2.63960 -0.00094 0.01109 -0.00267 0.00844 2.64804 D27 -2.81062 0.00085 0.03624 0.01153 0.04778 -2.76284 D28 0.41102 -0.00063 0.01278 -0.00130 0.01151 0.42253 D29 1.49567 0.00085 0.03876 0.01159 0.05038 1.54605 D30 -1.56588 -0.00063 0.01530 -0.00124 0.01411 -1.55177 D31 2.15129 -0.00000 -0.04506 0.01975 -0.02536 2.12593 D32 -1.11619 -0.00038 -0.01868 -0.00228 -0.02102 -1.13721 D33 -1.92717 0.00034 -0.04254 0.01957 -0.02291 -1.95008 D34 1.08853 -0.00004 -0.01615 -0.00246 -0.01857 1.06996 D35 0.06694 -0.00009 -0.04495 0.01913 -0.02581 0.04114 D36 3.08264 -0.00047 -0.01856 -0.00290 -0.02146 3.06118 D37 0.11883 -0.00085 -0.03931 -0.00930 -0.04859 0.07025 D38 -3.07956 -0.00064 -0.01079 -0.01368 -0.02442 -3.10398 D39 -3.10066 0.00053 -0.01651 0.00302 -0.01344 -3.11410 D40 -0.01586 0.00074 0.01201 -0.00135 0.01072 -0.00514 D41 -0.04303 0.00016 0.01359 -0.00200 0.01160 -0.03142 D42 3.11962 0.00035 0.02059 -0.00733 0.01325 3.13287 D43 -3.12786 -0.00004 -0.01495 0.00240 -0.01249 -3.14035 D44 0.03478 0.00015 -0.00796 -0.00293 -0.01084 0.02394 D45 -0.09258 -0.00017 0.01502 -0.01383 0.00117 -0.09140 D46 3.05336 0.00001 0.01524 -0.00742 0.00779 3.06116 D47 -3.12165 0.00001 -0.00854 0.00537 -0.00315 -3.12480 D48 0.02429 0.00019 -0.00832 0.01178 0.00347 0.02776 D49 -3.04762 0.00009 -0.01560 0.00781 -0.00781 -3.05544 D50 0.11193 -0.00006 -0.01489 0.00533 -0.00957 0.10236 D51 -0.02037 -0.00020 0.00837 -0.01212 -0.00376 -0.02413 D52 3.13919 -0.00036 0.00908 -0.01460 -0.00551 3.13367 D53 -0.01845 -0.00011 0.00480 -0.00655 -0.00174 -0.02019 D54 3.13253 -0.00014 0.00372 -0.00696 -0.00324 3.12929 D55 3.12775 0.00009 0.00503 0.00026 0.00529 3.13303 D56 -0.00445 0.00006 0.00394 -0.00016 0.00378 -0.00067 D57 0.00663 -0.00003 0.00010 -0.00061 -0.00050 0.00612 D58 -3.13290 -0.00001 -0.00129 0.00045 -0.00083 -3.13373 D59 3.13978 0.00001 0.00108 -0.00023 0.00085 3.14063 D60 0.00025 0.00003 -0.00031 0.00083 0.00053 0.00078 D61 3.13099 0.00001 0.00133 -0.00030 0.00104 3.13202 D62 -0.00845 0.00004 0.00173 0.00001 0.00174 -0.00671 D63 -0.00014 -0.00003 0.00012 -0.00076 -0.00064 -0.00078 D64 -3.13958 0.00000 0.00052 -0.00045 0.00007 -3.13951 D65 0.00770 0.00015 -0.00497 0.00753 0.00256 0.01026 D66 3.13038 0.00030 -0.00573 0.01011 0.00438 3.13475 D67 -3.13619 0.00013 -0.00342 0.00634 0.00292 -3.13327 D68 -0.01351 0.00028 -0.00418 0.00892 0.00474 -0.00877 D69 0.00017 -0.00001 0.00023 -0.00038 -0.00015 0.00001 D70 3.13853 -0.00001 0.00013 -0.00015 -0.00003 3.13851 D71 -3.13887 0.00001 -0.00149 0.00094 -0.00056 -3.13943 D72 -0.00050 0.00001 -0.00159 0.00116 -0.00043 -0.00094 D73 -0.00069 -0.00000 0.00002 -0.00009 -0.00007 -0.00076 D74 3.13921 -0.00000 0.00015 -0.00026 -0.00011 3.13909 D75 -3.13903 -0.00000 0.00012 -0.00032 -0.00020 -3.13922 D76 0.00087 -0.00001 0.00025 -0.00049 -0.00024 0.00063 D77 0.00081 0.00000 -0.00020 0.00013 -0.00006 0.00075 D78 3.14030 -0.00001 0.00009 -0.00027 -0.00017 3.14013 D79 -3.13909 0.00000 -0.00033 0.00031 -0.00002 -3.13911 D80 0.00040 -0.00000 -0.00004 -0.00009 -0.00013 0.00027 D81 -0.00038 0.00001 0.00013 0.00029 0.00041 0.00003 D82 3.13904 -0.00002 -0.00027 -0.00003 -0.00030 3.13874 D83 -3.13986 0.00002 -0.00017 0.00069 0.00052 -3.13934 D84 -0.00044 -0.00001 -0.00057 0.00037 -0.00019 -0.00064 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.118127 0.001800 NO RMS Displacement 0.027099 0.001200 NO Predicted change in Energy=-1.465887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048279 0.062247 -0.085165 2 6 0 -0.155624 0.314961 1.422031 3 6 0 1.218309 0.129375 2.085070 4 6 0 2.298515 1.004103 1.426795 5 7 0 2.108652 1.251004 0.070227 6 6 0 1.041076 0.881092 -0.755458 7 8 0 1.035619 1.192185 -1.929251 8 1 0 2.837328 1.800041 -0.377978 9 8 0 3.274957 1.418974 2.014478 10 7 0 1.213161 0.351185 3.514220 11 6 0 1.616619 -0.628067 4.440593 12 8 0 1.918928 -1.770247 4.160082 13 6 0 1.567837 0.039501 5.772871 14 6 0 1.172586 1.365562 5.585628 15 6 0 0.946811 1.588867 4.127885 16 8 0 0.591227 2.596152 3.550021 17 6 0 1.046348 2.242373 6.652864 18 6 0 1.331522 1.745666 7.931651 19 6 0 1.727201 0.414951 8.119327 20 6 0 1.851615 -0.462727 7.034236 21 1 0 2.159897 -1.494832 7.167751 22 1 0 1.942543 0.060443 9.123116 23 1 0 1.246591 2.401943 8.792926 24 1 0 0.741119 3.272028 6.495747 25 1 0 1.542860 -0.913009 1.960707 26 1 0 -0.512534 1.330742 1.616191 27 1 0 -0.870236 -0.380385 1.873278 28 1 0 0.176543 -0.995948 -0.282868 29 1 0 -0.983806 0.285617 -0.603977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532000 0.000000 3 C 2.513696 1.536800 0.000000 4 C 2.946278 2.549066 1.537960 0.000000 5 N 2.467719 2.798302 2.471913 1.391864 0.000000 6 C 1.518715 2.548343 2.943652 2.521609 1.399395 7 O 2.419142 3.663287 4.156647 3.590728 2.269972 8 H 3.381182 3.795161 3.388060 2.044759 1.016513 9 O 4.158498 3.652221 2.428549 1.212818 2.273454 10 N 3.824956 2.500428 1.446269 2.441647 3.670513 11 C 4.871437 3.625171 2.506164 3.494559 4.782583 12 O 5.024943 4.018555 2.899156 3.913050 5.088307 13 C 6.076918 4.687857 3.705418 4.511400 5.854944 14 C 5.945337 4.494825 3.712702 4.323687 5.595444 15 C 4.590268 3.187451 2.525257 3.076515 4.234219 16 O 4.477077 3.207797 2.936716 3.155558 4.027526 17 C 7.166044 5.702743 5.035779 5.514802 6.741099 18 C 8.307050 6.828886 6.066937 6.618017 7.915214 19 C 8.401810 6.957644 6.062407 6.742662 8.101389 20 C 7.387223 6.010879 5.024531 5.813322 7.176376 21 H 7.739853 6.453704 5.418328 6.262785 7.610328 22 H 9.421030 7.985850 7.075546 7.762124 9.132351 23 H 9.272074 7.787927 7.082422 7.571024 8.840435 24 H 7.364390 5.940622 5.436731 5.767430 6.873281 25 H 2.769195 2.164008 1.098801 2.128707 2.928649 26 H 2.172378 1.094027 2.158460 2.836294 3.044171 27 H 2.169570 1.094441 2.160262 3.486709 3.845282 28 H 1.099732 2.176120 2.821128 3.380225 2.984379 29 H 1.092827 2.188939 3.479181 3.926053 3.309051 6 7 8 9 10 6 C 0.000000 7 O 1.214331 0.000000 8 H 2.052676 2.453995 0.000000 9 O 3.598901 4.540822 2.461824 0.000000 10 N 4.305875 5.510915 4.459406 2.764127 0.000000 11 C 5.441301 6.650247 5.532130 3.581409 1.407082 12 O 5.653561 6.829071 5.846742 4.075974 2.327170 13 C 6.603395 7.806063 6.522580 4.352324 2.307476 14 C 6.360926 7.518127 6.206829 4.144385 2.306803 15 C 4.935268 6.070761 4.890955 3.148907 1.406906 16 O 4.656280 5.673714 4.594338 3.308481 2.329798 17 C 7.532353 8.646139 7.268837 5.211459 3.668174 18 C 8.734856 9.880855 8.445137 6.236714 4.633820 19 C 8.913465 10.102292 8.680728 6.377522 4.634146 20 C 7.946204 9.151431 7.812341 5.546591 3.668868 21 H 8.347096 9.551938 8.261545 6.024105 4.201473 22 H 9.953508 11.147115 9.700393 7.358917 5.663589 23 H 9.670929 10.792271 9.327283 7.143378 5.663167 24 H 7.641107 8.682918 7.335457 5.471371 4.200434 25 H 3.293651 4.452068 3.808639 2.905374 2.029850 26 H 2.870646 3.871194 3.926643 3.809396 2.745918 27 H 3.486358 4.534809 4.854734 4.521090 2.751078 28 H 2.119915 2.869933 3.860878 4.550804 4.160195 29 H 2.116054 2.579980 4.116506 5.126194 4.668031 11 12 13 14 15 11 C 0.000000 12 O 1.214352 0.000000 13 C 1.490970 2.449396 0.000000 14 C 2.341544 3.524558 1.396324 0.000000 15 C 2.336927 3.497098 2.343542 1.491930 0.000000 16 O 3.498591 4.604390 3.525804 2.448679 1.214491 17 C 3.668621 4.803799 2.428783 1.386984 2.610076 18 C 4.231239 5.189550 2.761734 2.381924 3.826386 19 C 3.825337 4.526309 2.381641 2.762406 4.233048 20 C 2.609511 3.158307 1.387014 2.429442 3.670775 21 H 2.912701 3.029851 2.156479 3.414637 4.496839 22 H 4.744080 5.289961 3.371199 3.848375 5.317885 23 H 5.316078 6.270762 3.847735 3.371398 4.744847 24 H 4.494541 5.680414 3.413977 2.156175 2.912406 25 H 2.497292 2.390300 3.929439 4.297563 3.363231 26 H 4.043201 4.690365 4.824234 4.312455 2.916320 27 H 3.582862 3.865310 4.618152 4.582903 3.501838 28 H 4.951792 4.834796 6.299193 6.403756 5.170041 29 H 5.748453 5.945477 6.872819 6.642855 5.274113 16 17 18 19 20 16 O 0.000000 17 C 3.155935 0.000000 18 C 4.524383 1.401192 0.000000 19 C 5.189087 2.439989 1.400924 0.000000 20 C 4.804693 2.848064 2.439847 1.401149 0.000000 21 H 5.681975 3.933421 3.430827 2.177152 1.085405 22 H 6.270188 3.415572 2.152420 1.086113 2.155317 23 H 5.287275 2.155325 1.086143 2.152408 3.415462 24 H 3.025983 1.085375 2.177195 3.430927 3.933392 25 H 3.968090 5.676205 6.539525 6.302861 5.102821 26 H 2.561102 5.350631 6.592248 6.938721 6.177455 27 H 3.715792 5.778979 6.787615 6.811194 5.835302 28 H 5.269363 7.703744 8.736633 8.659796 7.525305 29 H 5.007495 7.785382 8.963785 9.135771 8.181806 21 22 23 24 25 21 H 0.000000 22 H 2.507902 0.000000 23 H 4.319742 2.464954 0.000000 24 H 5.018712 4.319811 2.507904 0.000000 25 H 5.275657 7.239299 7.599730 6.222854 0.000000 26 H 6.778316 7.999686 7.466426 5.399101 3.062312 27 H 6.201221 7.788851 7.752666 6.107684 2.472724 28 H 7.726209 9.628461 9.749908 8.030192 2.628180 29 H 8.570451 10.160244 9.887128 7.893041 3.794516 26 27 28 29 26 H 0.000000 27 H 1.766919 0.000000 28 H 3.081354 2.474597 0.000000 29 H 2.498706 2.567733 1.758388 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.473337 0.520171 -1.291608 2 6 0 -1.976087 0.231648 -1.440009 3 6 0 -1.240940 0.587068 -0.138092 4 6 0 -1.850073 -0.126347 1.080645 5 7 0 -3.216838 -0.374724 0.993783 6 6 0 -4.093492 -0.136458 -0.070649 7 8 0 -5.268738 -0.426919 0.024373 8 1 0 -3.631517 -0.815244 1.810655 9 8 0 -1.216227 -0.417476 2.072820 10 7 0 0.183958 0.343943 -0.185524 11 6 0 1.138814 1.353224 0.036919 12 8 0 0.884678 2.529677 0.198241 13 6 0 2.460696 0.664079 0.010493 14 6 0 2.241247 -0.699521 -0.194832 15 6 0 0.771794 -0.927668 -0.315294 16 8 0 0.167196 -1.963905 -0.504144 17 6 0 3.292548 -1.602105 -0.256750 18 6 0 4.588841 -1.092300 -0.104884 19 6 0 4.808787 0.275962 0.100225 20 6 0 3.739569 1.179447 0.161120 21 1 0 3.898202 2.241047 0.322187 22 1 0 5.825557 0.639942 0.215722 23 1 0 5.438599 -1.767589 -0.144911 24 1 0 3.110527 -2.660500 -0.413935 25 1 0 -1.338889 1.665092 0.050677 26 1 0 -1.809879 -0.825402 -1.667858 27 1 0 -1.556322 0.818985 -2.262587 28 1 0 -3.649562 1.601817 -1.199971 29 1 0 -4.042028 0.183093 -2.161803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0557745 0.2132885 0.2010962 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1389.6968107695 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999877 -0.015646 0.000037 0.000906 Ang= -1.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.874146092 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003916 -0.000016836 -0.000129048 2 6 0.000215117 0.000000088 0.000338387 3 6 0.000130201 0.000023932 -0.000532031 4 6 0.000303840 -0.000491559 -0.000525719 5 7 0.000163791 0.000328333 0.000140197 6 6 -0.000106372 -0.000015886 -0.000070972 7 8 -0.000005634 0.000048535 0.000185875 8 1 0.000042380 0.000000113 0.000078758 9 8 -0.000120944 0.000085405 0.000069344 10 7 -0.001383463 0.000144696 -0.000676786 11 6 0.000158722 -0.000583435 0.000793015 12 8 0.000095075 0.000317664 -0.000052320 13 6 0.000501513 -0.000398454 -0.000194314 14 6 0.000036665 0.000438850 -0.000274245 15 6 0.000048183 0.000294981 0.000636018 16 8 0.000213728 -0.000128711 -0.000104614 17 6 -0.000094325 -0.000156083 0.000185177 18 6 -0.000004611 -0.000039258 -0.000142735 19 6 -0.000032052 -0.000000939 -0.000112016 20 6 -0.000081407 0.000158428 0.000196462 21 1 0.000044739 -0.000074557 -0.000003424 22 1 0.000025353 -0.000073087 0.000069404 23 1 -0.000015331 0.000078473 0.000036593 24 1 -0.000034646 0.000088851 -0.000024975 25 1 0.000058823 -0.000004774 0.000077825 26 1 -0.000031045 0.000101320 -0.000022780 27 1 -0.000090502 -0.000033403 -0.000012301 28 1 0.000061742 -0.000064229 0.000144289 29 1 -0.000103456 -0.000028458 -0.000073065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383463 RMS 0.000271248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748020 RMS 0.000117292 Search for a local minimum. Step number 9 out of a maximum of 174 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 6 7 8 9 DE= -1.67D-04 DEPred=-1.47D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 3.1642D+00 4.6898D-01 Trust test= 1.14D+00 RLast= 1.56D-01 DXMaxT set to 1.88D+00 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.00533 0.00613 0.01327 0.01552 Eigenvalues --- 0.01904 0.02138 0.02327 0.02424 0.02501 Eigenvalues --- 0.02647 0.02650 0.02689 0.02706 0.02739 Eigenvalues --- 0.02773 0.02812 0.02858 0.02881 0.03060 Eigenvalues --- 0.03662 0.04126 0.04468 0.04971 0.05492 Eigenvalues --- 0.05931 0.06901 0.07898 0.08683 0.09621 Eigenvalues --- 0.11842 0.15284 0.15918 0.15989 0.15996 Eigenvalues --- 0.16000 0.16001 0.18864 0.20503 0.21999 Eigenvalues --- 0.22342 0.22969 0.23935 0.24510 0.24658 Eigenvalues --- 0.24865 0.24990 0.24996 0.25014 0.26866 Eigenvalues --- 0.27573 0.27773 0.28775 0.29380 0.31329 Eigenvalues --- 0.31770 0.31882 0.32052 0.32142 0.32547 Eigenvalues --- 0.32812 0.33140 0.33822 0.36789 0.42761 Eigenvalues --- 0.43619 0.44251 0.45774 0.46234 0.48068 Eigenvalues --- 0.49205 0.50079 0.51528 0.53704 0.54776 Eigenvalues --- 0.57049 0.58083 0.99296 1.00020 1.00603 Eigenvalues --- 1.03313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.13603672D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28718 -0.81761 -0.32779 -0.14179 Iteration 1 RMS(Cart)= 0.02148790 RMS(Int)= 0.00018063 Iteration 2 RMS(Cart)= 0.00030292 RMS(Int)= 0.00013905 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 0.00005 -0.00092 0.00071 -0.00020 2.89486 R2 2.86995 0.00013 0.00122 -0.00109 0.00021 2.87017 R3 2.07819 0.00005 0.00121 -0.00097 0.00024 2.07843 R4 2.06514 0.00012 0.00224 -0.00160 0.00064 2.06578 R5 2.90413 -0.00023 0.00004 -0.00090 -0.00091 2.90322 R6 2.06741 0.00010 0.00056 -0.00025 0.00031 2.06772 R7 2.06819 0.00008 0.00144 -0.00098 0.00046 2.06865 R8 2.90632 0.00009 0.00170 -0.00019 0.00143 2.90775 R9 2.73305 0.00034 0.00059 -0.00007 0.00052 2.73357 R10 2.07643 0.00001 -0.00024 0.00024 0.00000 2.07643 R11 2.63024 -0.00028 0.00117 -0.00164 -0.00048 2.62976 R12 2.29189 -0.00003 -0.00017 0.00009 -0.00008 2.29182 R13 2.64447 0.00012 0.00028 -0.00015 0.00020 2.64467 R14 1.92093 -0.00000 0.00024 -0.00028 -0.00004 1.92089 R15 2.29475 -0.00017 0.00019 -0.00034 -0.00015 2.29460 R16 2.65900 0.00075 0.00338 -0.00011 0.00336 2.66236 R17 2.65867 0.00028 0.00284 -0.00123 0.00170 2.66036 R18 2.29479 -0.00026 0.00055 -0.00070 -0.00016 2.29464 R19 2.81753 -0.00012 -0.00432 0.00201 -0.00234 2.81519 R20 2.63867 0.00039 0.00258 -0.00099 0.00148 2.64015 R21 2.62108 0.00009 0.00069 -0.00026 0.00043 2.62151 R22 2.81934 -0.00013 -0.00425 0.00195 -0.00234 2.81700 R23 2.62102 0.00003 0.00048 -0.00023 0.00025 2.62127 R24 2.29506 -0.00012 0.00077 -0.00064 0.00013 2.29518 R25 2.64787 -0.00008 -0.00005 -0.00020 -0.00025 2.64762 R26 2.05106 0.00010 0.00168 -0.00119 0.00049 2.05155 R27 2.64736 0.00003 0.00076 -0.00055 0.00021 2.64757 R28 2.05251 0.00008 0.00083 -0.00049 0.00034 2.05285 R29 2.64779 -0.00007 0.00000 -0.00018 -0.00017 2.64762 R30 2.05246 0.00009 0.00127 -0.00085 0.00042 2.05288 R31 2.05112 0.00008 0.00137 -0.00096 0.00041 2.05153 A1 1.97744 -0.00005 -0.00120 -0.00024 -0.00165 1.97579 A2 1.92828 -0.00006 0.00057 -0.00177 -0.00117 1.92710 A3 1.95342 0.00000 -0.00253 0.00304 0.00058 1.95400 A4 1.86798 0.00008 0.00166 -0.00072 0.00097 1.86894 A5 1.86953 0.00002 0.00137 -0.00083 0.00063 1.87016 A6 1.86120 0.00002 0.00044 0.00044 0.00084 1.86204 A7 1.91973 -0.00009 -0.00208 0.00078 -0.00165 1.91808 A8 1.92903 -0.00002 0.00165 -0.00178 -0.00006 1.92897 A9 1.92472 0.00002 -0.00047 0.00058 0.00024 1.92496 A10 1.90415 0.00005 0.00190 -0.00112 0.00086 1.90501 A11 1.90619 0.00005 -0.00123 0.00164 0.00053 1.90672 A12 1.87939 -0.00001 0.00028 -0.00010 0.00013 1.87952 A13 1.95474 0.00009 0.00129 -0.00005 0.00085 1.95559 A14 1.98737 -0.00016 -0.00033 -0.00135 -0.00152 1.98585 A15 1.90688 0.00008 0.00012 0.00153 0.00169 1.90858 A16 1.91582 0.00003 -0.00213 0.00072 -0.00122 1.91460 A17 1.85840 -0.00007 0.00008 0.00053 0.00064 1.85905 A18 1.83215 0.00003 0.00104 -0.00131 -0.00034 1.83180 A19 2.00672 0.00012 0.00300 -0.00024 0.00204 2.00876 A20 2.15631 -0.00013 -0.00260 0.00115 -0.00148 2.15483 A21 2.11931 0.00001 0.00096 -0.00116 -0.00023 2.11907 A22 2.25524 -0.00019 -0.00258 0.00134 -0.00197 2.25327 A23 2.01282 0.00001 0.00137 -0.00093 0.00018 2.01300 A24 2.01471 0.00018 0.00212 -0.00033 0.00153 2.01624 A25 2.01453 0.00010 0.00060 -0.00076 -0.00039 2.01414 A26 2.16702 -0.00000 -0.00040 0.00076 0.00042 2.16745 A27 2.10139 -0.00010 0.00004 -0.00012 -0.00002 2.10137 A28 2.14458 0.00004 -0.00193 0.00054 -0.00212 2.14246 A29 2.17318 0.00020 0.00489 -0.00365 0.00047 2.17366 A30 1.95989 -0.00027 -0.00478 0.00240 -0.00279 1.95711 A31 2.18204 -0.00014 -0.00258 0.00130 -0.00137 2.18067 A32 1.84139 0.00007 0.00265 -0.00161 0.00114 1.84254 A33 2.25969 0.00008 -0.00012 0.00049 0.00028 2.25998 A34 1.89088 -0.00001 -0.00052 0.00036 -0.00022 1.89066 A35 2.27025 0.00010 0.00061 0.00002 0.00067 2.27092 A36 2.12203 -0.00009 -0.00009 -0.00037 -0.00044 2.12159 A37 1.89231 0.00006 -0.00014 0.00047 0.00025 1.89257 A38 2.12109 -0.00006 -0.00048 0.00013 -0.00033 2.12076 A39 2.26978 -0.00000 0.00063 -0.00060 0.00007 2.26985 A40 1.83990 0.00014 0.00255 -0.00142 0.00124 1.84113 A41 2.18648 -0.00026 -0.00230 0.00066 -0.00170 2.18479 A42 2.25667 0.00012 -0.00019 0.00078 0.00053 2.25721 A43 2.04837 0.00004 0.00003 0.00031 0.00033 2.04870 A44 2.11055 -0.00003 -0.00027 -0.00008 -0.00035 2.11020 A45 2.12426 -0.00001 0.00024 -0.00023 0.00001 2.12427 A46 2.11352 0.00005 0.00053 -0.00041 0.00012 2.11363 A47 2.08701 -0.00007 -0.00088 0.00039 -0.00049 2.08652 A48 2.08266 0.00002 0.00034 0.00003 0.00037 2.08303 A49 2.11337 0.00002 -0.00002 -0.00004 -0.00007 2.11330 A50 2.08272 0.00004 0.00055 -0.00011 0.00044 2.08316 A51 2.08710 -0.00006 -0.00054 0.00016 -0.00038 2.08672 A52 2.04799 0.00004 0.00003 0.00038 0.00039 2.04839 A53 2.11097 -0.00003 -0.00038 -0.00009 -0.00046 2.11051 A54 2.12421 -0.00001 0.00035 -0.00028 0.00007 2.12429 D1 -0.92279 -0.00002 -0.00873 0.00014 -0.00851 -0.93130 D2 1.18088 -0.00002 -0.00665 -0.00189 -0.00854 1.17233 D3 -3.02623 -0.00004 -0.00556 -0.00277 -0.00827 -3.03449 D4 1.17299 0.00000 -0.00704 -0.00221 -0.00922 1.16376 D5 -3.00653 -0.00000 -0.00496 -0.00424 -0.00926 -3.01579 D6 -0.93045 -0.00002 -0.00387 -0.00511 -0.00898 -0.93943 D7 -3.03896 -0.00001 -0.00775 -0.00087 -0.00857 -3.04753 D8 -0.93529 -0.00001 -0.00567 -0.00290 -0.00860 -0.94389 D9 1.14079 -0.00003 -0.00458 -0.00378 -0.00833 1.13247 D10 0.46767 0.00007 0.01264 0.00172 0.01432 0.48199 D11 -2.69759 0.00005 0.01883 -0.00384 0.01493 -2.68265 D12 -1.66212 0.00012 0.01153 0.00460 0.01615 -1.64596 D13 1.45581 0.00011 0.01771 -0.00096 0.01677 1.47258 D14 2.63039 0.00005 0.00961 0.00483 0.01443 2.64482 D15 -0.53486 0.00004 0.01580 -0.00073 0.01505 -0.51982 D16 0.95322 -0.00002 -0.00124 -0.00140 -0.00275 0.95047 D17 3.13986 -0.00003 -0.00331 -0.00156 -0.00493 3.13494 D18 -1.10143 -0.00004 -0.00212 -0.00301 -0.00515 -1.10658 D19 -1.16539 0.00003 -0.00319 0.00102 -0.00219 -1.16758 D20 1.02126 0.00001 -0.00526 0.00086 -0.00437 1.01689 D21 3.06315 0.00001 -0.00407 -0.00058 -0.00460 3.05856 D22 3.06780 -0.00002 -0.00391 0.00084 -0.00315 3.06465 D23 -1.02874 -0.00003 -0.00598 0.00068 -0.00533 -1.03407 D24 1.01315 -0.00004 -0.00479 -0.00076 -0.00555 1.00760 D25 -0.53733 0.00005 0.00680 0.00037 0.00723 -0.53010 D26 2.64804 -0.00013 -0.00930 0.00685 -0.00238 2.64566 D27 -2.76284 0.00017 0.00791 0.00163 0.00955 -2.75329 D28 0.42253 -0.00001 -0.00820 0.00811 -0.00007 0.42246 D29 1.54605 0.00016 0.00769 0.00254 0.01019 1.55624 D30 -1.55177 -0.00002 -0.00842 0.00902 0.00058 -1.55119 D31 2.12593 0.00019 0.03511 0.00748 0.04270 2.16863 D32 -1.13721 -0.00008 0.00104 -0.00013 0.00101 -1.13620 D33 -1.95008 0.00022 0.03483 0.00695 0.04168 -1.90840 D34 1.06996 -0.00005 0.00076 -0.00066 -0.00001 1.06995 D35 0.04114 0.00016 0.03447 0.00722 0.04169 0.08283 D36 3.06118 -0.00011 0.00040 -0.00039 0.00001 3.06119 D37 0.07025 -0.00013 -0.00404 0.00238 -0.00169 0.06855 D38 -3.10398 -0.00009 -0.01623 0.00557 -0.01077 -3.11475 D39 -3.11410 0.00005 0.01149 -0.00389 0.00767 -3.10643 D40 -0.00514 0.00008 -0.00071 -0.00070 -0.00141 -0.00655 D41 -0.03142 0.00002 -0.00603 -0.00361 -0.00966 -0.04108 D42 3.13287 0.00003 -0.01196 0.00171 -0.01026 3.12261 D43 -3.14035 -0.00001 0.00630 -0.00679 -0.00055 -3.14090 D44 0.02394 0.00000 0.00037 -0.00147 -0.00115 0.02279 D45 -0.09140 -0.00006 -0.02108 0.00215 -0.01883 -0.11023 D46 3.06116 -0.00020 -0.01303 -0.01441 -0.02731 3.03385 D47 -3.12480 0.00015 0.00877 0.00930 0.01800 -3.10680 D48 0.02776 0.00002 0.01682 -0.00726 0.00952 0.03727 D49 -3.05544 0.00017 0.01355 0.01146 0.02508 -3.03036 D50 0.10236 0.00010 0.01017 0.00975 0.01998 0.12234 D51 -0.02413 -0.00006 -0.01725 0.00449 -0.01273 -0.03686 D52 3.13367 -0.00013 -0.02063 0.00278 -0.01782 3.11585 D53 -0.02019 0.00004 -0.00939 0.00729 -0.00212 -0.02232 D54 3.12929 -0.00000 -0.00964 0.00579 -0.00387 3.12541 D55 3.13303 -0.00010 -0.00085 -0.01029 -0.01112 3.12191 D56 -0.00067 -0.00014 -0.00110 -0.01178 -0.01287 -0.01354 D57 0.00612 -0.00007 -0.00077 -0.00470 -0.00548 0.00065 D58 -3.13373 -0.00006 0.00090 -0.00425 -0.00334 -3.13707 D59 3.14063 -0.00004 -0.00054 -0.00335 -0.00390 3.13673 D60 0.00078 -0.00003 0.00114 -0.00291 -0.00177 -0.00099 D61 3.13202 0.00006 -0.00071 0.00407 0.00336 3.13538 D62 -0.00671 0.00005 -0.00039 0.00274 0.00235 -0.00435 D63 -0.00078 0.00002 -0.00099 0.00240 0.00141 0.00063 D64 -3.13951 0.00001 -0.00067 0.00108 0.00040 -3.13911 D65 0.01026 0.00009 0.01065 0.00034 0.01102 0.02128 D66 3.13475 0.00016 0.01419 0.00214 0.01638 -3.13205 D67 -3.13327 0.00007 0.00878 -0.00015 0.00864 -3.12463 D68 -0.00877 0.00014 0.01232 0.00165 0.01400 0.00523 D69 0.00001 0.00002 -0.00055 0.00144 0.00089 0.00090 D70 3.13851 0.00001 -0.00024 0.00040 0.00015 3.13866 D71 -3.13943 0.00003 0.00153 0.00199 0.00353 -3.13589 D72 -0.00094 0.00002 0.00184 0.00095 0.00280 0.00187 D73 -0.00076 0.00000 -0.00011 0.00035 0.00025 -0.00051 D74 3.13909 -0.00001 -0.00036 -0.00013 -0.00048 3.13861 D75 -3.13922 0.00001 -0.00042 0.00140 0.00098 -3.13824 D76 0.00063 0.00000 -0.00067 0.00093 0.00026 0.00088 D77 0.00075 -0.00001 0.00021 -0.00077 -0.00055 0.00020 D78 3.14013 -0.00000 -0.00036 -0.00005 -0.00041 3.13972 D79 -3.13911 -0.00000 0.00046 -0.00029 0.00017 -3.13893 D80 0.00027 0.00000 -0.00011 0.00043 0.00032 0.00060 D81 0.00003 -0.00000 0.00033 -0.00060 -0.00027 -0.00024 D82 3.13874 0.00001 0.00001 0.00073 0.00074 3.13948 D83 -3.13934 -0.00001 0.00090 -0.00132 -0.00042 -3.13976 D84 -0.00064 0.00000 0.00058 0.00001 0.00059 -0.00005 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.079321 0.001800 NO RMS Displacement 0.021572 0.001200 NO Predicted change in Energy=-2.847369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043418 0.072330 -0.096613 2 6 0 -0.166934 0.318581 1.410307 3 6 0 1.197396 0.115650 2.086844 4 6 0 2.295624 0.979938 1.442989 5 7 0 2.121433 1.242188 0.087459 6 6 0 1.055057 0.893550 -0.749136 7 8 0 1.057349 1.223879 -1.917588 8 1 0 2.857365 1.792370 -0.347238 9 8 0 3.268510 1.382589 2.044815 10 7 0 1.178298 0.336698 3.516271 11 6 0 1.607596 -0.633376 4.443385 12 8 0 1.927305 -1.770583 4.162320 13 6 0 1.570667 0.039381 5.772046 14 6 0 1.159206 1.361196 5.583876 15 6 0 0.918468 1.577383 4.128724 16 8 0 0.561631 2.583016 3.548620 17 6 0 1.035264 2.240584 6.649429 18 6 0 1.340373 1.752313 7.926718 19 6 0 1.753420 0.426888 8.115240 20 6 0 1.875141 -0.453803 7.032405 21 1 0 2.196130 -1.482178 7.166511 22 1 0 1.984518 0.078579 9.117936 23 1 0 1.258035 2.411694 8.786099 24 1 0 0.717287 3.266541 6.491622 25 1 0 1.511879 -0.930209 1.965832 26 1 0 -0.516258 1.337035 1.605183 27 1 0 -0.893812 -0.372119 1.849529 28 1 0 0.182758 -0.985539 -0.295207 29 1 0 -0.972899 0.299222 -0.625380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531895 0.000000 3 C 2.511768 1.536320 0.000000 4 C 2.943679 2.550031 1.538717 0.000000 5 N 2.467596 2.799928 2.473958 1.391610 0.000000 6 C 1.518827 2.546968 2.944175 2.520294 1.399499 7 O 2.419443 3.659688 4.157314 3.589751 2.269983 8 H 3.381700 3.795709 3.389933 2.044630 1.016494 9 O 4.155883 3.651985 2.428254 1.212778 2.273047 10 N 3.823010 2.499012 1.446544 2.441449 3.669627 11 C 4.882157 3.640707 2.506510 3.475420 4.770311 12 O 5.041685 4.040300 2.897972 3.885330 5.071387 13 C 6.086667 4.703401 3.704844 4.488981 5.836490 14 C 5.947725 4.501597 3.712422 4.310887 5.581276 15 C 4.587360 3.186294 2.526606 3.076795 4.229810 16 O 4.467365 3.198571 2.937496 3.163902 4.026218 17 C 7.167563 5.708570 5.035754 5.503159 6.725772 18 C 8.313306 6.840407 6.066567 6.599076 7.894571 19 C 8.413612 6.975358 6.061980 6.717052 8.077463 20 C 7.401390 6.031139 5.024161 5.785671 7.153273 21 H 7.757902 6.477707 5.417891 6.231422 7.585560 22 H 9.435066 8.005866 7.075111 7.733954 9.106165 23 H 9.277336 7.798331 7.082056 7.552998 8.819270 24 H 7.361147 5.940713 5.436974 5.762672 6.861700 25 H 2.770869 2.164833 1.098801 2.129856 2.935839 26 H 2.172363 1.094190 2.158793 2.839103 3.044650 27 H 2.169833 1.094684 2.160413 3.487956 3.847412 28 H 1.099856 2.175268 2.813587 3.368773 2.977862 29 H 1.093165 2.189515 3.478510 3.927438 3.312433 6 7 8 9 10 6 C 0.000000 7 O 1.214250 0.000000 8 H 2.053708 2.455451 0.000000 9 O 3.597874 4.540381 2.461479 0.000000 10 N 4.303367 5.507135 4.457011 2.761893 0.000000 11 C 5.440504 6.649372 5.513279 3.546250 1.408859 12 O 5.655159 6.832928 5.822007 4.028045 2.327880 13 C 6.597066 7.797243 6.494167 4.310352 2.308869 14 C 6.351108 7.503412 6.184478 4.120021 2.307585 15 C 4.927453 6.058229 4.882599 3.146954 1.407803 16 O 4.644187 5.654416 4.590559 3.321092 2.329650 17 C 7.520216 8.627164 7.243915 5.189028 3.669049 18 C 8.722919 9.862540 8.411969 6.200902 4.634898 19 C 8.904080 10.088476 8.642730 6.329212 4.635668 20 C 7.939791 9.142525 7.776194 5.494530 3.670651 21 H 8.342877 9.546749 8.222915 5.965623 4.203397 22 H 9.944203 11.133469 9.658595 7.306033 5.665268 23 H 9.657466 10.771262 9.292969 7.109569 5.664190 24 H 7.627171 8.660422 7.315950 5.461878 4.201098 25 H 3.302398 4.464039 3.817469 2.905345 2.029826 26 H 2.865052 3.859916 3.924362 3.810489 2.743073 27 H 3.486125 4.532704 4.856144 4.521290 2.752106 28 H 2.120833 2.877248 3.856555 4.539340 4.155331 29 H 2.116872 2.578119 4.120410 5.127688 4.667154 11 12 13 14 15 11 C 0.000000 12 O 1.214269 0.000000 13 C 1.489734 2.448342 0.000000 14 C 2.340959 3.524036 1.397105 0.000000 15 C 2.336957 3.496821 2.343357 1.490691 0.000000 16 O 3.498547 4.603859 3.525884 2.447899 1.214558 17 C 3.667948 4.803218 2.429352 1.387115 2.609106 18 C 4.230428 5.189024 2.762205 2.382163 3.825358 19 C 3.824649 4.526001 2.382041 2.762938 4.232387 20 C 2.608994 3.158167 1.387241 2.430024 3.670464 21 H 2.912430 3.029952 2.156589 3.415365 4.496831 22 H 4.743456 5.289688 3.371615 3.849133 5.317435 23 H 5.315431 6.270462 3.848392 3.371579 4.743683 24 H 4.494138 5.680000 3.414763 2.156301 2.911532 25 H 2.497107 2.388172 3.928210 4.297110 3.364262 26 H 4.055696 4.708210 4.837552 4.317147 2.912810 27 H 3.612947 3.906841 4.650712 4.600500 3.504232 28 H 4.960690 4.850700 6.307798 6.405016 5.165366 29 H 5.763773 5.968027 6.889434 6.650452 5.273752 16 17 18 19 20 16 O 0.000000 17 C 3.155409 0.000000 18 C 4.523743 1.401059 0.000000 19 C 5.188764 2.440050 1.401035 0.000000 20 C 4.804616 2.848119 2.439819 1.401058 0.000000 21 H 5.682124 3.933693 3.431059 2.177294 1.085622 22 H 6.270095 3.415973 2.152976 1.086335 2.155187 23 H 5.286352 2.155055 1.086324 2.152885 3.415748 24 H 3.025342 1.085634 2.177298 3.431230 3.933704 25 H 3.968746 5.676017 6.538922 6.302006 5.101871 26 H 2.547795 5.354254 6.601616 6.954182 6.195210 27 H 3.706487 5.795393 6.814470 6.848750 5.876731 28 H 5.258625 7.704713 8.742766 8.671652 7.539284 29 H 4.999277 7.792589 8.977810 9.156831 8.204879 21 22 23 24 25 21 H 0.000000 22 H 2.507748 0.000000 23 H 4.320339 2.466033 0.000000 24 H 5.019241 4.320475 2.507548 0.000000 25 H 5.274461 7.238345 7.599263 6.223091 0.000000 26 H 6.799513 8.017421 7.474527 5.396472 3.063299 27 H 6.249021 7.830558 7.777921 6.114287 2.472315 28 H 7.744518 9.642922 9.755385 8.026640 2.623342 29 H 8.598238 10.184655 9.900279 7.893885 3.794733 26 27 28 29 26 H 0.000000 27 H 1.767331 0.000000 28 H 3.081307 2.476930 0.000000 29 H 2.502196 2.565566 1.759309 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.488450 0.478480 -1.290817 2 6 0 -1.992520 0.189797 -1.450689 3 6 0 -1.242707 0.592235 -0.171586 4 6 0 -1.835236 -0.077980 1.080361 5 7 0 -3.200438 -0.340716 1.018945 6 6 0 -4.089228 -0.149016 -0.044963 7 8 0 -5.258879 -0.454573 0.068851 8 1 0 -3.600472 -0.761154 1.853489 9 8 0 -1.186328 -0.333592 2.072536 10 7 0 0.181614 0.346147 -0.228495 11 6 0 1.139024 1.355268 -0.005055 12 8 0 0.885717 2.533229 0.145590 13 6 0 2.457654 0.662075 -0.003318 14 6 0 2.235852 -0.704418 -0.191475 15 6 0 0.768061 -0.930367 -0.320692 16 8 0 0.160680 -1.969270 -0.484763 17 6 0 3.285252 -1.610725 -0.229618 18 6 0 4.581338 -1.102921 -0.070674 19 6 0 4.803609 0.267379 0.118461 20 6 0 3.736846 1.174925 0.155090 21 1 0 3.897182 2.238410 0.302962 22 1 0 5.820294 0.630140 0.240441 23 1 0 5.429082 -1.781875 -0.091903 24 1 0 3.101431 -2.670939 -0.373692 25 1 0 -1.337305 1.676394 -0.019877 26 1 0 -1.825765 -0.874040 -1.644837 27 1 0 -1.586204 0.750336 -2.298650 28 1 0 -3.665094 1.562008 -1.224133 29 1 0 -4.067849 0.117956 -2.144824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0551931 0.2137583 0.2016243 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.2684345875 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999924 0.012280 -0.000993 -0.000024 Ang= 1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -911.874188796 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187982 -0.000006132 -0.000283906 2 6 0.000085935 -0.000079939 0.000156323 3 6 0.000016794 0.000079640 -0.000185465 4 6 -0.000335568 0.000294056 -0.000336472 5 7 0.000015513 -0.000051704 0.000294016 6 6 -0.000185542 -0.000009398 -0.000182969 7 8 0.000048652 0.000003585 0.000066650 8 1 0.000028200 -0.000046409 -0.000002902 9 8 0.000270160 -0.000122020 0.000167873 10 7 -0.000800791 -0.000141554 0.000687023 11 6 0.001073249 -0.000225029 -0.000577857 12 8 -0.000347593 0.000158782 0.000119797 13 6 -0.000173392 0.000334783 0.000293286 14 6 0.000161356 -0.000204167 0.000411180 15 6 0.000153135 0.000010163 -0.000661728 16 8 0.000029608 0.000063296 0.000144307 17 6 -0.000037142 0.000014455 -0.000054252 18 6 0.000030106 -0.000020282 0.000027844 19 6 0.000018191 0.000038956 -0.000010353 20 6 -0.000199305 -0.000053786 -0.000030238 21 1 0.000003175 0.000068994 0.000001215 22 1 -0.000000613 0.000028074 -0.000059648 23 1 -0.000013980 -0.000043382 -0.000025852 24 1 0.000026515 -0.000071315 0.000016227 25 1 0.000031002 0.000022407 -0.000006963 26 1 0.000047820 -0.000061106 -0.000008155 27 1 0.000044142 0.000066852 -0.000048649 28 1 0.000038058 -0.000009255 0.000062886 29 1 0.000160295 -0.000038567 0.000026781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073249 RMS 0.000232248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305980 RMS 0.000085676 Search for a local minimum. Step number 10 out of a maximum of 174 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 6 7 8 9 10 DE= -4.27D-05 DEPred=-2.85D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.1642D+00 3.3371D-01 Trust test= 1.50D+00 RLast= 1.11D-01 DXMaxT set to 1.88D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.00376 0.00560 0.01271 0.01470 Eigenvalues --- 0.01909 0.02138 0.02327 0.02486 0.02598 Eigenvalues --- 0.02647 0.02681 0.02704 0.02724 0.02773 Eigenvalues --- 0.02801 0.02853 0.02875 0.02973 0.03065 Eigenvalues --- 0.03848 0.04117 0.04464 0.04970 0.05503 Eigenvalues --- 0.05939 0.06902 0.07880 0.08697 0.09604 Eigenvalues --- 0.11847 0.15312 0.15905 0.15986 0.16000 Eigenvalues --- 0.16000 0.16004 0.18919 0.20511 0.22000 Eigenvalues --- 0.22325 0.23136 0.23902 0.24526 0.24668 Eigenvalues --- 0.24769 0.24993 0.25014 0.25092 0.26860 Eigenvalues --- 0.27661 0.27796 0.28983 0.29767 0.31329 Eigenvalues --- 0.31785 0.31905 0.32053 0.32211 0.32618 Eigenvalues --- 0.32819 0.33186 0.34905 0.38011 0.42726 Eigenvalues --- 0.43885 0.44352 0.45821 0.46246 0.48040 Eigenvalues --- 0.49221 0.50074 0.51519 0.53813 0.55190 Eigenvalues --- 0.57076 0.58464 0.99302 1.00011 1.00785 Eigenvalues --- 1.03429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.27293768D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93809 0.67167 -0.35600 -0.20702 -0.04675 Iteration 1 RMS(Cart)= 0.00549283 RMS(Int)= 0.00007422 Iteration 2 RMS(Cart)= 0.00002884 RMS(Int)= 0.00007329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89486 0.00018 -0.00048 0.00068 0.00020 2.89506 R2 2.87017 -0.00004 0.00066 -0.00067 0.00001 2.87018 R3 2.07843 0.00001 0.00057 -0.00047 0.00010 2.07852 R4 2.06578 -0.00016 0.00108 -0.00113 -0.00005 2.06573 R5 2.90322 -0.00007 0.00012 -0.00027 -0.00017 2.90305 R6 2.06772 -0.00007 0.00026 -0.00035 -0.00009 2.06763 R7 2.06865 -0.00009 0.00067 -0.00070 -0.00003 2.06862 R8 2.90775 -0.00004 0.00072 -0.00039 0.00030 2.90805 R9 2.73357 0.00027 0.00023 0.00028 0.00051 2.73408 R10 2.07643 -0.00001 -0.00008 0.00006 -0.00002 2.07641 R11 2.62976 -0.00019 0.00060 -0.00083 -0.00023 2.62953 R12 2.29182 0.00026 -0.00008 0.00022 0.00015 2.29196 R13 2.64467 0.00013 0.00012 0.00005 0.00020 2.64487 R14 1.92089 -0.00000 0.00013 -0.00011 0.00001 1.92091 R15 2.29460 -0.00006 0.00010 -0.00016 -0.00005 2.29455 R16 2.66236 -0.00002 0.00142 -0.00063 0.00084 2.66319 R17 2.66036 -0.00010 0.00130 -0.00094 0.00041 2.66077 R18 2.29464 -0.00027 0.00030 -0.00046 -0.00016 2.29448 R19 2.81519 0.00030 -0.00204 0.00157 -0.00049 2.81470 R20 2.64015 -0.00021 0.00116 -0.00099 0.00010 2.64025 R21 2.62151 -0.00009 0.00033 -0.00027 0.00006 2.62156 R22 2.81700 0.00031 -0.00200 0.00155 -0.00047 2.81653 R23 2.62127 -0.00006 0.00024 -0.00019 0.00005 2.62132 R24 2.29518 -0.00003 0.00039 -0.00030 0.00008 2.29526 R25 2.64762 -0.00004 0.00002 -0.00005 -0.00003 2.64758 R26 2.05155 -0.00008 0.00080 -0.00077 0.00003 2.05158 R27 2.64757 -0.00011 0.00037 -0.00036 0.00001 2.64758 R28 2.05285 -0.00005 0.00039 -0.00038 0.00001 2.05287 R29 2.64762 -0.00005 0.00004 -0.00007 -0.00003 2.64758 R30 2.05288 -0.00006 0.00061 -0.00059 0.00002 2.05290 R31 2.05153 -0.00006 0.00065 -0.00063 0.00002 2.05155 A1 1.97579 -0.00006 -0.00030 -0.00011 -0.00051 1.97528 A2 1.92710 -0.00005 0.00030 -0.00080 -0.00049 1.92662 A3 1.95400 0.00008 -0.00132 0.00169 0.00040 1.95440 A4 1.86894 0.00004 0.00061 -0.00052 0.00010 1.86904 A5 1.87016 -0.00002 0.00072 -0.00056 0.00020 1.87036 A6 1.86204 0.00001 0.00012 0.00025 0.00035 1.86239 A7 1.91808 0.00004 -0.00092 0.00069 -0.00038 1.91770 A8 1.92897 -0.00000 0.00083 -0.00074 0.00012 1.92909 A9 1.92496 -0.00002 -0.00029 0.00013 -0.00011 1.92484 A10 1.90501 -0.00002 0.00091 -0.00072 0.00021 1.90523 A11 1.90672 -0.00000 -0.00062 0.00073 0.00016 1.90688 A12 1.87952 0.00001 0.00013 -0.00009 0.00001 1.87953 A13 1.95559 -0.00002 0.00028 -0.00012 0.00000 1.95560 A14 1.98585 0.00016 -0.00000 0.00066 0.00072 1.98658 A15 1.90858 -0.00004 -0.00008 -0.00001 -0.00007 1.90850 A16 1.91460 -0.00007 -0.00089 0.00055 -0.00026 1.91434 A17 1.85905 0.00001 0.00013 -0.00051 -0.00037 1.85868 A18 1.83180 -0.00004 0.00062 -0.00069 -0.00010 1.83170 A19 2.00876 0.00001 0.00114 -0.00041 0.00041 2.00917 A20 2.15483 -0.00013 -0.00109 0.00047 -0.00066 2.15417 A21 2.11907 0.00011 0.00046 -0.00017 0.00025 2.11932 A22 2.25327 0.00008 -0.00122 0.00116 -0.00037 2.25290 A23 2.01300 -0.00005 0.00067 -0.00054 0.00001 2.01301 A24 2.01624 -0.00003 0.00091 -0.00053 0.00026 2.01650 A25 2.01414 -0.00006 0.00045 -0.00051 -0.00017 2.01397 A26 2.16745 0.00009 -0.00026 0.00051 0.00028 2.16772 A27 2.10137 -0.00003 -0.00003 -0.00010 -0.00010 2.10126 A28 2.14246 -0.00011 -0.00083 -0.00006 -0.00131 2.14115 A29 2.17366 -0.00004 0.00237 -0.00206 -0.00017 2.17349 A30 1.95711 0.00013 -0.00225 0.00165 -0.00087 1.95624 A31 2.18067 0.00008 -0.00125 0.00089 -0.00039 2.18028 A32 1.84254 -0.00011 0.00128 -0.00116 0.00018 1.84272 A33 2.25998 0.00003 -0.00006 0.00026 0.00017 2.26014 A34 1.89066 0.00003 -0.00025 0.00026 -0.00004 1.89062 A35 2.27092 -0.00003 0.00027 -0.00014 0.00016 2.27108 A36 2.12159 -0.00000 -0.00001 -0.00012 -0.00012 2.12147 A37 1.89257 0.00001 -0.00010 0.00017 0.00002 1.89258 A38 2.12076 0.00003 -0.00022 0.00018 -0.00003 2.12073 A39 2.26985 -0.00004 0.00032 -0.00035 0.00001 2.26986 A40 1.84113 -0.00007 0.00122 -0.00101 0.00026 1.84139 A41 2.18479 0.00021 -0.00107 0.00109 -0.00000 2.18478 A42 2.25721 -0.00014 -0.00013 -0.00010 -0.00026 2.25694 A43 2.04870 -0.00000 0.00001 0.00009 0.00009 2.04879 A44 2.11020 0.00001 -0.00012 0.00004 -0.00008 2.11013 A45 2.12427 -0.00000 0.00011 -0.00013 -0.00001 2.12426 A46 2.11363 -0.00003 0.00025 -0.00029 -0.00004 2.11359 A47 2.08652 0.00003 -0.00038 0.00037 -0.00001 2.08651 A48 2.08303 0.00000 0.00013 -0.00008 0.00006 2.08308 A49 2.11330 0.00000 -0.00001 -0.00000 -0.00002 2.11328 A50 2.08316 -0.00000 0.00023 -0.00017 0.00006 2.08322 A51 2.08672 0.00000 -0.00021 0.00017 -0.00004 2.08668 A52 2.04839 0.00001 -0.00000 0.00013 0.00012 2.04850 A53 2.11051 0.00001 -0.00017 0.00006 -0.00010 2.11041 A54 2.12429 -0.00002 0.00017 -0.00019 -0.00002 2.12427 D1 -0.93130 -0.00001 -0.00292 0.00076 -0.00212 -0.93343 D2 1.17233 -0.00001 -0.00186 -0.00017 -0.00203 1.17031 D3 -3.03449 -0.00001 -0.00137 -0.00066 -0.00200 -3.03650 D4 1.16376 -0.00002 -0.00215 -0.00055 -0.00269 1.16108 D5 -3.01579 -0.00002 -0.00109 -0.00148 -0.00259 -3.01837 D6 -0.93943 -0.00003 -0.00059 -0.00197 -0.00257 -0.94200 D7 -3.04753 0.00001 -0.00266 0.00032 -0.00231 -3.04984 D8 -0.94389 0.00000 -0.00159 -0.00061 -0.00221 -0.94611 D9 1.13247 -0.00000 -0.00110 -0.00111 -0.00219 1.13027 D10 0.48199 -0.00002 0.00408 -0.00023 0.00384 0.48582 D11 -2.68265 -0.00005 0.00862 -0.00474 0.00387 -2.67878 D12 -1.64596 0.00005 0.00347 0.00121 0.00470 -1.64126 D13 1.47258 0.00002 0.00802 -0.00330 0.00473 1.47732 D14 2.64482 0.00003 0.00272 0.00144 0.00415 2.64898 D15 -0.51982 -0.00000 0.00727 -0.00307 0.00419 -0.51563 D16 0.95047 -0.00000 0.00036 -0.00054 -0.00023 0.95024 D17 3.13494 0.00000 -0.00061 0.00064 -0.00000 3.13494 D18 -1.10658 0.00002 0.00011 0.00017 0.00027 -1.10631 D19 -1.16758 -0.00001 -0.00066 0.00039 -0.00028 -1.16785 D20 1.01689 -0.00001 -0.00164 0.00158 -0.00005 1.01684 D21 3.05856 0.00002 -0.00091 0.00111 0.00023 3.05878 D22 3.06465 -0.00001 -0.00098 0.00050 -0.00051 3.06414 D23 -1.03407 -0.00000 -0.00195 0.00169 -0.00028 -1.03435 D24 1.00760 0.00002 -0.00123 0.00122 -0.00001 1.00759 D25 -0.53010 0.00001 0.00091 -0.00031 0.00062 -0.52948 D26 2.64566 0.00013 -0.00275 0.00326 0.00054 2.64620 D27 -2.75329 -0.00012 0.00139 -0.00153 -0.00013 -2.75343 D28 0.42246 -0.00001 -0.00227 0.00205 -0.00021 0.42225 D29 1.55624 -0.00005 0.00104 -0.00072 0.00030 1.55654 D30 -1.55119 0.00007 -0.00263 0.00286 0.00022 -1.55097 D31 2.16863 0.00005 0.01558 -0.00001 0.01563 2.18426 D32 -1.13620 -0.00010 0.00108 -0.00366 -0.00255 -1.13874 D33 -1.90840 0.00008 0.01522 0.00079 0.01598 -1.89242 D34 1.06995 -0.00007 0.00072 -0.00286 -0.00220 1.06776 D35 0.08283 0.00004 0.01528 0.00010 0.01539 0.09822 D36 3.06119 -0.00011 0.00078 -0.00356 -0.00279 3.05840 D37 0.06855 -0.00001 -0.00009 0.00144 0.00133 0.06989 D38 -3.11475 0.00005 -0.00609 0.00439 -0.00174 -3.11648 D39 -3.10643 -0.00012 0.00339 -0.00204 0.00139 -3.10505 D40 -0.00655 -0.00007 -0.00260 0.00091 -0.00168 -0.00823 D41 -0.04108 -0.00002 -0.00245 -0.00125 -0.00370 -0.04478 D42 3.12261 0.00001 -0.00680 0.00306 -0.00374 3.11887 D43 -3.14090 -0.00007 0.00360 -0.00421 -0.00062 -3.14153 D44 0.02279 -0.00004 -0.00075 0.00011 -0.00066 0.02213 D45 -0.11023 -0.00021 -0.00935 -0.00359 -0.01284 -0.12307 D46 3.03385 0.00007 -0.00494 -0.00153 -0.00634 3.02750 D47 -3.10680 -0.00007 0.00334 -0.00004 0.00324 -3.10356 D48 0.03727 0.00021 0.00775 0.00202 0.00973 0.04700 D49 -3.03036 -0.00002 0.00533 0.00175 0.00715 -3.02321 D50 0.12234 0.00005 0.00405 0.00362 0.00772 0.13006 D51 -0.03686 -0.00017 -0.00777 -0.00166 -0.00939 -0.04625 D52 3.11585 -0.00010 -0.00905 0.00021 -0.00882 3.10703 D53 -0.02232 -0.00016 -0.00453 -0.00155 -0.00609 -0.02841 D54 3.12541 -0.00017 -0.00452 -0.00180 -0.00634 3.11907 D55 3.12191 0.00013 0.00016 0.00064 0.00081 3.12272 D56 -0.01354 0.00013 0.00016 0.00038 0.00056 -0.01299 D57 0.00065 0.00007 -0.00005 0.00061 0.00056 0.00121 D58 -3.13707 0.00004 0.00066 -0.00012 0.00054 -3.13653 D59 3.13673 0.00007 -0.00005 0.00084 0.00079 3.13752 D60 -0.00099 0.00004 0.00066 0.00010 0.00077 -0.00022 D61 3.13538 -0.00004 -0.00057 -0.00003 -0.00061 3.13477 D62 -0.00435 0.00000 -0.00037 0.00067 0.00029 -0.00406 D63 0.00063 -0.00005 -0.00057 -0.00032 -0.00089 -0.00026 D64 -3.13911 -0.00000 -0.00037 0.00038 0.00001 -3.13910 D65 0.02128 0.00005 0.00460 0.00056 0.00519 0.02647 D66 -3.13205 -0.00002 0.00594 -0.00140 0.00458 -3.12747 D67 -3.12463 0.00009 0.00381 0.00138 0.00521 -3.11942 D68 0.00523 0.00002 0.00516 -0.00058 0.00460 0.00983 D69 0.00090 -0.00001 -0.00032 0.00010 -0.00023 0.00067 D70 3.13866 0.00000 -0.00012 0.00016 0.00003 3.13869 D71 -3.13589 -0.00005 0.00056 -0.00081 -0.00025 -3.13614 D72 0.00187 -0.00004 0.00075 -0.00076 0.00001 0.00188 D73 -0.00051 -0.00001 -0.00007 -0.00008 -0.00015 -0.00066 D74 3.13861 0.00001 -0.00015 0.00029 0.00014 3.13875 D75 -3.13824 -0.00002 -0.00027 -0.00013 -0.00041 -3.13865 D76 0.00088 -0.00000 -0.00035 0.00023 -0.00012 0.00076 D77 0.00020 0.00000 0.00014 -0.00014 -0.00000 0.00020 D78 3.13972 0.00000 -0.00015 0.00003 -0.00012 3.13961 D79 -3.13893 -0.00002 0.00022 -0.00051 -0.00029 -3.13922 D80 0.00060 -0.00002 -0.00007 -0.00033 -0.00040 0.00019 D81 -0.00024 0.00003 0.00018 0.00034 0.00051 0.00027 D82 3.13948 -0.00002 -0.00002 -0.00037 -0.00040 3.13908 D83 -3.13976 0.00003 0.00047 0.00016 0.00063 -3.13913 D84 -0.00005 -0.00002 0.00027 -0.00055 -0.00028 -0.00032 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019682 0.001800 NO RMS Displacement 0.005499 0.001200 NO Predicted change in Energy=-9.577379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042424 0.073979 -0.100129 2 6 0 -0.171064 0.320152 1.406484 3 6 0 1.190307 0.113396 2.087602 4 6 0 2.293205 0.974859 1.447576 5 7 0 2.124461 1.238717 0.091793 6 6 0 1.058892 0.895045 -0.748057 7 8 0 1.064216 1.229302 -1.915353 8 1 0 2.862783 1.788314 -0.339595 9 8 0 3.265202 1.373958 2.053345 10 7 0 1.167883 0.333801 3.517352 11 6 0 1.609682 -0.632470 4.443237 12 8 0 1.931545 -1.768853 4.161661 13 6 0 1.573108 0.040230 5.771645 14 6 0 1.157295 1.360813 5.583985 15 6 0 0.912593 1.575788 4.129571 16 8 0 0.555537 2.581540 3.549719 17 6 0 1.033208 2.240173 6.649579 18 6 0 1.342398 1.753233 7.926374 19 6 0 1.759370 0.428969 8.114457 20 6 0 1.881034 -0.451757 7.031667 21 1 0 2.205390 -1.479138 7.165387 22 1 0 1.993715 0.081608 9.116739 23 1 0 1.259927 2.412675 8.785703 24 1 0 0.711804 3.265133 6.492117 25 1 0 1.502507 -0.933182 1.967011 26 1 0 -0.518573 1.339349 1.600433 27 1 0 -0.901311 -0.368909 1.842634 28 1 0 0.184491 -0.984014 -0.297502 29 1 0 -0.969794 0.301085 -0.632440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532002 0.000000 3 C 2.511443 1.536229 0.000000 4 C 2.943151 2.550088 1.538874 0.000000 5 N 2.467557 2.800287 2.474316 1.391489 0.000000 6 C 1.518834 2.546633 2.944351 2.520060 1.399605 7 O 2.419600 3.658834 4.157498 3.589491 2.269988 8 H 3.381792 3.795855 3.390252 2.044532 1.016500 9 O 4.155453 3.651967 2.428041 1.212854 2.273162 10 N 3.823417 2.499746 1.446813 2.441573 3.669928 11 C 4.885765 3.646974 2.506234 3.467664 4.764599 12 O 5.045338 4.046715 2.897243 3.876210 5.064238 13 C 6.090059 4.709047 3.704601 4.482148 5.831045 14 C 5.950161 4.505445 3.712390 4.306871 5.578036 15 C 4.588883 3.188438 2.526925 3.075760 4.229171 16 O 4.468423 3.199263 2.938104 3.165425 4.027648 17 C 7.169933 5.711987 5.035821 5.499949 6.722968 18 C 8.316392 6.844944 6.066585 6.594295 7.890311 19 C 8.417357 6.981069 6.061881 6.710461 8.071686 20 C 7.405309 6.037353 5.023971 5.778164 7.146943 21 H 7.762252 6.484593 5.417607 6.222794 7.578193 22 H 9.439099 8.011942 7.074974 7.726814 9.099761 23 H 9.280282 7.802517 7.082097 7.548714 8.815308 24 H 7.362746 5.942730 5.437110 5.761387 6.860474 25 H 2.770244 2.164688 1.098789 2.129703 2.936054 26 H 2.172508 1.094140 2.158834 2.839421 3.044955 27 H 2.169831 1.094667 2.160438 3.488082 3.847753 28 H 1.099907 2.175048 2.811528 3.365880 2.975830 29 H 1.093136 2.189872 3.478489 3.927798 3.313319 6 7 8 9 10 6 C 0.000000 7 O 1.214223 0.000000 8 H 2.053970 2.455678 0.000000 9 O 3.597918 4.540466 2.461665 0.000000 10 N 4.303555 5.506992 4.456943 2.761158 0.000000 11 C 5.439320 6.647962 5.505083 3.532433 1.409301 12 O 5.653600 6.831638 5.812223 4.012592 2.327975 13 C 6.595578 7.795050 6.485855 4.297414 2.309162 14 C 6.349912 7.501069 6.179017 4.112039 2.307777 15 C 4.927075 6.056744 4.880763 3.144235 1.408018 16 O 4.644190 5.652814 4.591225 3.322600 2.329881 17 C 7.518979 8.624435 7.238789 5.182421 3.669228 18 C 8.721388 9.859588 8.404704 6.191405 4.635161 19 C 8.902362 10.085676 8.633443 6.316456 4.635977 20 C 7.938129 9.140148 7.766418 5.480223 3.670980 21 H 8.341091 9.544515 8.211769 5.949481 4.203727 22 H 9.942323 11.130509 9.648336 7.292351 5.665575 23 H 9.655889 10.768067 9.286013 7.101035 5.664425 24 H 7.626133 8.657618 7.313001 5.458853 4.201183 25 H 3.303151 4.465556 3.818027 2.904728 2.029970 26 H 2.863775 3.857212 3.924137 3.810943 2.744056 27 H 3.485923 4.532113 4.856351 4.521263 2.753189 28 H 2.120952 2.879258 3.854974 4.536220 4.154131 29 H 2.117008 2.577722 4.121438 5.128322 4.668137 11 12 13 14 15 11 C 0.000000 12 O 1.214186 0.000000 13 C 1.489473 2.448123 0.000000 14 C 2.340755 3.523816 1.397160 0.000000 15 C 2.336818 3.496557 2.343208 1.490441 0.000000 16 O 3.498493 4.603671 3.525715 2.447555 1.214601 17 C 3.667743 4.803023 2.429405 1.387141 2.608907 18 C 4.230279 5.188954 2.762329 2.382235 3.825171 19 C 3.824515 4.525999 2.382138 2.762990 4.232203 20 C 2.608880 3.158200 1.387272 2.430018 3.670282 21 H 2.912355 3.030065 2.156566 3.415356 4.496673 22 H 4.743312 5.289695 3.371688 3.849197 5.317259 23 H 5.315284 6.270408 3.848522 3.371638 4.743478 24 H 4.493929 5.679772 3.414810 2.156293 2.911328 25 H 2.496720 2.387238 3.927818 4.296986 3.364460 26 H 4.061906 4.714221 4.843744 4.321768 2.915592 27 H 3.624595 3.919541 4.661252 4.607332 3.507446 28 H 4.962798 4.853071 6.309665 6.405970 5.165432 29 H 5.769551 5.973760 6.895411 6.655183 5.276835 16 17 18 19 20 16 O 0.000000 17 C 3.154970 0.000000 18 C 4.523313 1.401041 0.000000 19 C 5.188411 2.440008 1.401041 0.000000 20 C 4.804352 2.848032 2.439797 1.401041 0.000000 21 H 5.681917 3.933617 3.431046 2.177279 1.085634 22 H 6.269748 3.415971 2.153024 1.086346 2.155157 23 H 5.285850 2.155037 1.086330 2.152929 3.415756 24 H 3.024802 1.085651 2.177289 3.431211 3.933635 25 H 3.969255 5.675990 6.538843 6.301788 5.101547 26 H 2.548816 5.358487 6.606969 6.960627 6.201973 27 H 3.706980 5.801413 6.822728 6.859417 5.888495 28 H 5.258513 7.705688 8.744450 8.673974 7.541768 29 H 5.001755 7.797427 8.983777 9.163672 8.211730 21 22 23 24 25 21 H 0.000000 22 H 2.507690 0.000000 23 H 4.320363 2.466152 0.000000 24 H 5.019184 4.320506 2.507521 0.000000 25 H 5.274014 7.238073 7.599221 6.223154 0.000000 26 H 6.806802 8.024236 7.479518 5.399170 3.063257 27 H 6.262260 7.841987 7.785523 6.117687 2.472289 28 H 7.747508 9.645557 9.756981 8.026969 2.620643 29 H 8.605643 10.192009 9.906154 7.897636 3.793788 26 27 28 29 26 H 0.000000 27 H 1.767285 0.000000 28 H 3.081310 2.477398 0.000000 29 H 2.503460 2.565068 1.759555 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493242 0.467484 -1.290861 2 6 0 -1.997911 0.177200 -1.454415 3 6 0 -1.243202 0.591609 -0.182142 4 6 0 -1.831033 -0.066724 1.078488 5 7 0 -3.196194 -0.330771 1.025038 6 6 0 -4.088687 -0.151121 -0.038013 7 8 0 -5.256965 -0.459479 0.081904 8 1 0 -3.592394 -0.744703 1.864656 9 8 0 -1.177771 -0.312228 2.070452 10 7 0 0.181285 0.345444 -0.241349 11 6 0 1.138033 1.354512 -0.012122 12 8 0 0.884200 2.532975 0.132931 13 6 0 2.456539 0.661668 -0.005865 14 6 0 2.235162 -0.705607 -0.189196 15 6 0 0.767891 -0.932113 -0.320439 16 8 0 0.160844 -1.972354 -0.477442 17 6 0 3.284720 -1.611988 -0.221771 18 6 0 4.580504 -1.103559 -0.062518 19 6 0 4.802398 0.267527 0.121329 20 6 0 3.735550 1.175162 0.152174 21 1 0 3.895565 2.239224 0.296282 22 1 0 5.818827 0.630864 0.243822 23 1 0 5.428285 -1.782593 -0.079607 24 1 0 3.101178 -2.672763 -0.362150 25 1 0 -1.337603 1.677084 -0.040125 26 1 0 -1.831902 -0.888323 -1.639469 27 1 0 -1.595280 0.729936 -2.309206 28 1 0 -3.668768 1.551633 -1.230797 29 1 0 -4.076351 0.101297 -2.139882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0554823 0.2138499 0.2017309 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.4081202511 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.003317 -0.000279 -0.000092 Ang= 0.38 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) = -911.874197427 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111184 -0.000008017 -0.000233202 2 6 0.000059482 -0.000103657 0.000200268 3 6 0.000067316 0.000132507 -0.000143007 4 6 -0.000308734 0.000254553 -0.000242973 5 7 -0.000014761 -0.000037998 0.000313764 6 6 -0.000172402 0.000022478 -0.000180905 7 8 0.000053367 -0.000028124 0.000042525 8 1 0.000015899 -0.000053435 -0.000024157 9 8 0.000244997 -0.000103075 0.000106933 10 7 -0.000262991 -0.000038155 0.000675201 11 6 0.000074797 -0.000462153 -0.000660891 12 8 -0.000034216 0.000174159 0.000106735 13 6 -0.000010830 0.000499496 0.000373273 14 6 0.000269811 -0.000264315 0.000509217 15 6 -0.000041170 0.000019887 -0.000865763 16 8 0.000010456 0.000002526 0.000152103 17 6 -0.000063686 0.000029801 -0.000074436 18 6 0.000016871 -0.000024878 0.000022677 19 6 -0.000005186 0.000024367 -0.000007321 20 6 -0.000076225 -0.000053923 -0.000063220 21 1 -0.000004248 0.000073940 0.000006659 22 1 -0.000018031 0.000029866 -0.000063646 23 1 -0.000000835 -0.000045132 -0.000029045 24 1 0.000036239 -0.000079448 0.000018360 25 1 0.000030187 0.000014868 0.000007941 26 1 0.000031351 -0.000030364 -0.000001390 27 1 0.000041157 0.000067426 -0.000031365 28 1 0.000016183 0.000013551 0.000041039 29 1 0.000156387 -0.000026752 0.000044625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865763 RMS 0.000201000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398306 RMS 0.000077353 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.63D-06 DEPred=-9.58D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 3.1642D+00 1.2463D-01 Trust test= 9.01D-01 RLast= 4.15D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00346 0.00559 0.01226 0.01442 Eigenvalues --- 0.01907 0.02169 0.02322 0.02489 0.02646 Eigenvalues --- 0.02651 0.02687 0.02707 0.02722 0.02773 Eigenvalues --- 0.02808 0.02854 0.02878 0.03048 0.03781 Eigenvalues --- 0.03893 0.04114 0.04459 0.04972 0.05502 Eigenvalues --- 0.05947 0.06906 0.07876 0.08702 0.09593 Eigenvalues --- 0.11832 0.15417 0.15917 0.15988 0.16000 Eigenvalues --- 0.16000 0.16005 0.18952 0.20539 0.22000 Eigenvalues --- 0.22333 0.23181 0.23881 0.24522 0.24712 Eigenvalues --- 0.24804 0.24993 0.25041 0.25079 0.26835 Eigenvalues --- 0.27710 0.27813 0.28966 0.29813 0.31331 Eigenvalues --- 0.31797 0.31902 0.32053 0.32201 0.32612 Eigenvalues --- 0.32818 0.33185 0.34781 0.37779 0.43004 Eigenvalues --- 0.44099 0.44741 0.45826 0.46268 0.47957 Eigenvalues --- 0.49277 0.50071 0.51515 0.53819 0.55265 Eigenvalues --- 0.57085 0.58533 0.99259 1.00002 1.00695 Eigenvalues --- 1.03392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-5.45513892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67571 -0.52029 -0.47611 0.18579 0.06758 RFO-DIIS coefs: 0.06732 Iteration 1 RMS(Cart)= 0.00339661 RMS(Int)= 0.00004721 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00004701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 0.00015 0.00038 0.00021 0.00059 2.89565 R2 2.87018 -0.00006 -0.00020 0.00005 -0.00017 2.87001 R3 2.07852 -0.00002 -0.00011 0.00015 0.00004 2.07856 R4 2.06573 -0.00016 -0.00038 -0.00006 -0.00044 2.06529 R5 2.90305 -0.00010 -0.00050 -0.00009 -0.00058 2.90247 R6 2.06763 -0.00004 -0.00004 -0.00000 -0.00005 2.06758 R7 2.06862 -0.00008 -0.00022 -0.00001 -0.00023 2.06839 R8 2.90805 -0.00004 0.00006 -0.00014 -0.00004 2.90801 R9 2.73408 0.00008 0.00057 0.00020 0.00077 2.73485 R10 2.07641 -0.00001 0.00004 -0.00007 -0.00003 2.07638 R11 2.62953 -0.00017 -0.00058 0.00006 -0.00052 2.62901 R12 2.29196 0.00022 0.00012 0.00020 0.00032 2.29228 R13 2.64487 0.00010 0.00018 0.00026 0.00042 2.64529 R14 1.92091 -0.00001 -0.00005 0.00007 0.00002 1.92092 R15 2.29455 -0.00005 -0.00014 0.00003 -0.00011 2.29444 R16 2.66319 -0.00012 0.00042 -0.00027 0.00012 2.66331 R17 2.66077 -0.00020 -0.00011 -0.00020 -0.00034 2.66043 R18 2.29448 -0.00020 -0.00034 -0.00006 -0.00040 2.29408 R19 2.81470 0.00040 0.00069 0.00049 0.00119 2.81589 R20 2.64025 -0.00025 -0.00024 -0.00029 -0.00050 2.63975 R21 2.62156 -0.00010 -0.00007 -0.00007 -0.00014 2.62142 R22 2.81653 0.00040 0.00065 0.00051 0.00117 2.81770 R23 2.62132 -0.00008 -0.00008 -0.00005 -0.00013 2.62119 R24 2.29526 -0.00007 -0.00019 0.00003 -0.00016 2.29511 R25 2.64758 -0.00004 -0.00011 0.00004 -0.00007 2.64752 R26 2.05158 -0.00009 -0.00022 0.00004 -0.00017 2.05141 R27 2.64758 -0.00010 -0.00016 0.00002 -0.00015 2.64744 R28 2.05287 -0.00005 -0.00008 -0.00003 -0.00011 2.05276 R29 2.64758 -0.00006 -0.00011 -0.00000 -0.00012 2.64747 R30 2.05290 -0.00007 -0.00015 0.00000 -0.00015 2.05275 R31 2.05155 -0.00007 -0.00017 0.00004 -0.00013 2.05142 A1 1.97528 -0.00001 -0.00066 0.00003 -0.00058 1.97470 A2 1.92662 -0.00004 -0.00083 0.00019 -0.00065 1.92597 A3 1.95440 0.00006 0.00108 -0.00046 0.00060 1.95501 A4 1.86904 0.00002 -0.00005 0.00004 -0.00002 1.86903 A5 1.87036 -0.00003 0.00014 0.00014 0.00025 1.87061 A6 1.86239 0.00001 0.00036 0.00008 0.00044 1.86283 A7 1.91770 0.00001 -0.00016 -0.00011 -0.00017 1.91753 A8 1.92909 0.00001 -0.00040 0.00035 -0.00007 1.92902 A9 1.92484 -0.00001 0.00014 -0.00010 0.00001 1.92485 A10 1.90523 -0.00001 -0.00017 0.00011 -0.00008 1.90515 A11 1.90688 0.00001 0.00056 -0.00020 0.00032 1.90721 A12 1.87953 -0.00000 0.00004 -0.00006 -0.00000 1.87953 A13 1.95560 0.00000 0.00020 0.00017 0.00049 1.95608 A14 1.98658 0.00003 -0.00007 0.00026 0.00014 1.98671 A15 1.90850 -0.00001 0.00044 -0.00042 0.00001 1.90851 A16 1.91434 -0.00000 0.00000 0.00032 0.00026 1.91461 A17 1.85868 -0.00000 -0.00019 -0.00069 -0.00089 1.85779 A18 1.83170 -0.00002 -0.00044 0.00029 -0.00013 1.83157 A19 2.00917 -0.00001 0.00008 -0.00012 0.00016 2.00933 A20 2.15417 -0.00006 -0.00028 -0.00033 -0.00062 2.15355 A21 2.11932 0.00006 -0.00007 0.00046 0.00038 2.11970 A22 2.25290 0.00009 -0.00008 0.00012 0.00030 2.25320 A23 2.01301 -0.00003 -0.00042 0.00021 -0.00009 2.01292 A24 2.01650 -0.00006 0.00009 -0.00027 -0.00006 2.01644 A25 2.01397 -0.00008 -0.00044 -0.00012 -0.00050 2.01346 A26 2.16772 0.00008 0.00044 0.00014 0.00056 2.16829 A27 2.10126 -0.00001 -0.00004 -0.00002 -0.00008 2.10119 A28 2.14115 -0.00005 -0.00064 -0.00036 -0.00075 2.14040 A29 2.17349 -0.00018 -0.00115 -0.00018 -0.00106 2.17244 A30 1.95624 0.00022 0.00009 0.00030 0.00055 1.95679 A31 2.18028 0.00014 0.00014 0.00021 0.00037 2.18065 A32 1.84272 -0.00014 -0.00030 -0.00016 -0.00050 1.84221 A33 2.26014 -0.00000 0.00016 -0.00004 0.00013 2.26028 A34 1.89062 0.00002 0.00003 0.00006 0.00012 1.89074 A35 2.27108 -0.00004 0.00011 -0.00020 -0.00011 2.27097 A36 2.12147 0.00002 -0.00014 0.00014 -0.00001 2.12146 A37 1.89258 0.00001 0.00005 -0.00005 0.00003 1.89261 A38 2.12073 0.00004 0.00006 0.00011 0.00016 2.12089 A39 2.26986 -0.00005 -0.00011 -0.00006 -0.00018 2.26968 A40 1.84139 -0.00011 -0.00017 -0.00012 -0.00032 1.84107 A41 2.18478 0.00021 0.00016 0.00053 0.00072 2.18550 A42 2.25694 -0.00010 -0.00000 -0.00040 -0.00039 2.25656 A43 2.04879 -0.00002 0.00007 -0.00016 -0.00009 2.04870 A44 2.11013 0.00002 -0.00002 0.00011 0.00008 2.11021 A45 2.12426 0.00000 -0.00004 0.00005 0.00001 2.12427 A46 2.11359 -0.00003 -0.00010 0.00003 -0.00007 2.11352 A47 2.08651 0.00003 0.00004 0.00006 0.00010 2.08661 A48 2.08308 -0.00000 0.00006 -0.00009 -0.00003 2.08306 A49 2.11328 0.00000 0.00000 0.00004 0.00005 2.11333 A50 2.08322 -0.00001 0.00006 -0.00007 -0.00001 2.08321 A51 2.08668 0.00001 -0.00006 0.00002 -0.00004 2.08664 A52 2.04850 -0.00001 0.00011 -0.00016 -0.00005 2.04846 A53 2.11041 0.00003 -0.00001 0.00019 0.00017 2.11058 A54 2.12427 -0.00001 -0.00010 -0.00002 -0.00013 2.12414 D1 -0.93343 -0.00000 -0.00188 -0.00002 -0.00192 -0.93535 D2 1.17031 -0.00001 -0.00245 0.00027 -0.00218 1.16813 D3 -3.03650 -0.00001 -0.00256 0.00036 -0.00222 -3.03872 D4 1.16108 -0.00001 -0.00297 0.00019 -0.00279 1.15829 D5 -3.01837 -0.00002 -0.00355 0.00048 -0.00305 -3.02143 D6 -0.94200 -0.00002 -0.00366 0.00057 -0.00309 -0.94509 D7 -3.04984 0.00001 -0.00238 0.00012 -0.00228 -3.05212 D8 -0.94611 0.00000 -0.00295 0.00041 -0.00254 -0.94864 D9 1.13027 0.00000 -0.00306 0.00049 -0.00258 1.12769 D10 0.48582 -0.00002 0.00268 -0.00053 0.00216 0.48798 D11 -2.67878 -0.00006 0.00191 -0.00060 0.00133 -2.67745 D12 -1.64126 0.00003 0.00417 -0.00082 0.00335 -1.63792 D13 1.47732 -0.00001 0.00340 -0.00088 0.00252 1.47983 D14 2.64898 0.00002 0.00371 -0.00099 0.00273 2.65170 D15 -0.51563 -0.00001 0.00294 -0.00105 0.00190 -0.51373 D16 0.95024 0.00000 -0.00111 0.00015 -0.00093 0.94931 D17 3.13494 0.00002 -0.00101 0.00093 -0.00006 3.13488 D18 -1.10631 0.00001 -0.00131 0.00117 -0.00013 -1.10644 D19 -1.16785 -0.00001 -0.00041 -0.00028 -0.00068 -1.16854 D20 1.01684 0.00001 -0.00030 0.00050 0.00019 1.01703 D21 3.05878 0.00000 -0.00061 0.00074 0.00011 3.05889 D22 3.06414 -0.00000 -0.00068 -0.00016 -0.00082 3.06332 D23 -1.03435 0.00002 -0.00058 0.00062 0.00005 -1.03430 D24 1.00759 0.00001 -0.00088 0.00086 -0.00002 1.00757 D25 -0.52948 -0.00002 0.00314 0.00035 0.00347 -0.52601 D26 2.64620 0.00009 0.00562 0.00036 0.00596 2.65216 D27 -2.75343 -0.00006 0.00308 -0.00037 0.00271 -2.75071 D28 0.42225 0.00005 0.00557 -0.00036 0.00521 0.42746 D29 1.55654 -0.00003 0.00368 -0.00050 0.00320 1.55973 D30 -1.55097 0.00007 0.00617 -0.00049 0.00569 -1.54528 D31 2.18426 -0.00001 0.00326 -0.00078 0.00244 2.18670 D32 -1.13874 -0.00006 -0.00398 -0.00242 -0.00643 -1.14517 D33 -1.89242 0.00002 0.00349 -0.00010 0.00341 -1.88901 D34 1.06776 -0.00003 -0.00376 -0.00174 -0.00546 1.06230 D35 0.09822 0.00000 0.00305 -0.00060 0.00244 0.10066 D36 3.05840 -0.00005 -0.00420 -0.00224 -0.00643 3.05197 D37 0.06989 0.00000 -0.00253 -0.00116 -0.00369 0.06620 D38 -3.11648 0.00006 0.00055 0.00045 0.00103 -3.11545 D39 -3.10505 -0.00010 -0.00494 -0.00119 -0.00615 -3.11119 D40 -0.00823 -0.00005 -0.00186 0.00042 -0.00143 -0.00966 D41 -0.04478 -0.00001 -0.00062 0.00122 0.00059 -0.04419 D42 3.11887 0.00002 0.00011 0.00128 0.00138 3.12025 D43 -3.14153 -0.00006 -0.00374 -0.00041 -0.00413 3.13753 D44 0.02213 -0.00003 -0.00301 -0.00035 -0.00334 0.01879 D45 -0.12307 -0.00006 -0.00462 -0.00102 -0.00569 -0.12876 D46 3.02750 -0.00006 -0.00344 -0.00207 -0.00558 3.02193 D47 -3.10356 0.00002 0.00182 0.00047 0.00233 -3.10124 D48 0.04700 0.00002 0.00300 -0.00058 0.00244 0.04945 D49 -3.02321 0.00005 0.00346 0.00244 0.00587 -3.01735 D50 0.13006 0.00005 0.00401 0.00116 0.00515 0.13521 D51 -0.04625 -0.00002 -0.00316 0.00089 -0.00229 -0.04854 D52 3.10703 -0.00001 -0.00261 -0.00038 -0.00301 3.10402 D53 -0.02841 -0.00002 -0.00159 -0.00000 -0.00159 -0.03000 D54 3.11907 -0.00003 -0.00213 -0.00031 -0.00243 3.11664 D55 3.12272 -0.00002 -0.00034 -0.00112 -0.00147 3.12125 D56 -0.01299 -0.00003 -0.00087 -0.00143 -0.00231 -0.01530 D57 0.00121 0.00001 -0.00028 0.00054 0.00026 0.00147 D58 -3.13653 -0.00001 -0.00055 -0.00009 -0.00064 -3.13718 D59 3.13752 0.00002 0.00019 0.00082 0.00102 3.13853 D60 -0.00022 0.00000 -0.00007 0.00018 0.00011 -0.00011 D61 3.13477 0.00001 0.00046 0.00023 0.00070 3.13547 D62 -0.00406 0.00002 0.00088 0.00023 0.00111 -0.00295 D63 -0.00026 -0.00001 -0.00013 -0.00012 -0.00024 -0.00050 D64 -3.13910 0.00000 0.00029 -0.00012 0.00017 -3.13893 D65 0.02647 -0.00000 0.00206 -0.00088 0.00117 0.02764 D66 -3.12747 -0.00000 0.00148 0.00048 0.00194 -3.12553 D67 -3.11942 0.00002 0.00235 -0.00017 0.00218 -3.11724 D68 0.00983 0.00002 0.00178 0.00119 0.00295 0.01278 D69 0.00067 0.00000 0.00015 -0.00010 0.00005 0.00073 D70 3.13869 0.00000 0.00012 0.00002 0.00015 3.13884 D71 -3.13614 -0.00002 -0.00017 -0.00089 -0.00107 -3.13721 D72 0.00188 -0.00002 -0.00020 -0.00076 -0.00097 0.00090 D73 -0.00066 -0.00000 -0.00004 -0.00003 -0.00007 -0.00073 D74 3.13875 0.00000 0.00012 0.00010 0.00021 3.13896 D75 -3.13865 -0.00000 -0.00001 -0.00016 -0.00017 -3.13882 D76 0.00076 0.00000 0.00014 -0.00003 0.00011 0.00088 D77 0.00020 -0.00000 -0.00016 0.00010 -0.00007 0.00013 D78 3.13961 0.00000 -0.00005 0.00008 0.00003 3.13964 D79 -3.13922 -0.00001 -0.00032 -0.00004 -0.00035 -3.13957 D80 0.00019 -0.00000 -0.00020 -0.00005 -0.00025 -0.00006 D81 0.00027 0.00000 0.00024 -0.00002 0.00022 0.00049 D82 3.13908 -0.00000 -0.00018 -0.00002 -0.00020 3.13889 D83 -3.13913 0.00000 0.00013 -0.00001 0.00012 -3.13901 D84 -0.00032 -0.00001 -0.00029 -0.00000 -0.00029 -0.00062 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.013108 0.001800 NO RMS Displacement 0.003399 0.001200 NO Predicted change in Energy=-2.192328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040416 0.072753 -0.102510 2 6 0 -0.172833 0.317720 1.404288 3 6 0 1.187179 0.112631 2.087929 4 6 0 2.290805 0.975016 1.450464 5 7 0 2.122928 1.242432 0.095553 6 6 0 1.059405 0.898297 -0.747067 7 8 0 1.066213 1.235060 -1.913574 8 1 0 2.862327 1.791884 -0.334192 9 8 0 3.263968 1.369639 2.057630 10 7 0 1.161660 0.332042 3.518194 11 6 0 1.606070 -0.633805 4.443366 12 8 0 1.927408 -1.770141 4.161910 13 6 0 1.572465 0.040319 5.771838 14 6 0 1.157900 1.360987 5.583979 15 6 0 0.910483 1.575221 4.129279 16 8 0 0.555212 2.581596 3.549581 17 6 0 1.035849 2.241151 6.649053 18 6 0 1.345973 1.754682 7.925761 19 6 0 1.761725 0.430150 8.114077 20 6 0 1.881129 -0.451331 7.031728 21 1 0 2.204708 -1.478840 7.165790 22 1 0 1.996814 0.083113 9.116212 23 1 0 1.264962 2.414549 8.784830 24 1 0 0.715225 3.266223 6.491352 25 1 0 1.501205 -0.933384 1.967341 26 1 0 -0.522136 1.336303 1.598102 27 1 0 -0.903098 -0.372521 1.838235 28 1 0 0.191428 -0.984308 -0.299262 29 1 0 -0.967172 0.296360 -0.636892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532313 0.000000 3 C 2.511295 1.535923 0.000000 4 C 2.942856 2.550232 1.538851 0.000000 5 N 2.467273 2.799714 2.474194 1.391214 0.000000 6 C 1.518744 2.546332 2.944622 2.520193 1.399828 7 O 2.419822 3.658546 4.157704 3.589429 2.270086 8 H 3.381569 3.795744 3.390086 2.044238 1.016509 9 O 4.155367 3.653080 2.427765 1.213023 2.273302 10 N 3.823835 2.499935 1.447222 2.442108 3.669784 11 C 4.886219 3.647725 2.506137 3.466213 4.763495 12 O 5.045183 4.046561 2.897269 3.875550 5.064492 13 C 6.091831 4.711529 3.704708 4.479279 5.828232 14 C 5.952450 4.508777 3.712360 4.303300 5.573881 15 C 4.590170 3.190683 2.526429 3.072716 4.225129 16 O 4.470663 3.202728 2.937958 3.162226 4.022611 17 C 7.172440 5.715598 5.035608 5.495756 6.717703 18 C 8.318900 6.848448 6.066452 6.590149 7.885317 19 C 8.419486 6.984011 6.061797 6.706753 8.067650 20 C 7.407047 6.039725 5.024019 5.775189 7.144076 21 H 7.763775 6.486542 5.417824 6.220431 7.576295 22 H 9.441147 8.014748 7.074825 7.723058 9.095725 23 H 9.282933 7.806174 7.081904 7.544371 8.809852 24 H 7.365342 5.946473 5.436729 5.756964 6.854458 25 H 2.770052 2.164415 1.098772 2.128995 2.936716 26 H 2.172716 1.094116 2.158486 2.839888 3.043490 27 H 2.170019 1.094545 2.160318 3.488157 3.847316 28 H 1.099928 2.174866 2.809532 3.362719 2.974044 29 H 1.092904 2.190398 3.478452 3.928363 3.313645 6 7 8 9 10 6 C 0.000000 7 O 1.214164 0.000000 8 H 2.054140 2.455713 0.000000 9 O 3.598415 4.540782 2.461792 0.000000 10 N 4.303900 5.507146 4.456937 2.762164 0.000000 11 C 5.439373 6.647916 5.503382 3.529043 1.409363 12 O 5.654383 6.832598 5.811802 4.009065 2.328071 13 C 6.595110 7.794180 6.481923 4.292273 2.309280 14 C 6.348694 7.499170 6.173774 4.107399 2.307858 15 C 4.925358 6.054423 4.876394 3.142115 1.407838 16 O 4.642078 5.649809 4.585861 3.321463 2.330076 17 C 7.517074 8.621584 7.232121 5.177375 3.669169 18 C 8.719717 9.857017 8.398068 6.185622 4.635140 19 C 8.901251 10.083917 8.627798 6.310302 4.635929 20 C 7.937656 9.139279 7.762187 5.474470 3.670998 21 H 8.341211 9.544436 8.208522 5.943833 4.203831 22 H 9.941204 11.128755 9.642570 7.285905 5.665444 23 H 9.653929 10.765061 9.278785 7.095286 5.664359 24 H 7.623663 8.653993 7.305599 5.454448 4.200999 25 H 3.304278 4.466863 3.817957 2.901620 2.030207 26 H 2.862331 3.855512 3.923762 3.814035 2.744169 27 H 3.485711 4.531950 4.856183 4.521912 2.753524 28 H 2.120876 2.880425 3.852553 4.531722 4.152962 29 H 2.116950 2.577931 4.122291 5.129807 4.668826 11 12 13 14 15 11 C 0.000000 12 O 1.213975 0.000000 13 C 1.490104 2.448595 0.000000 14 C 2.341164 3.523973 1.396897 0.000000 15 C 2.337154 3.496663 2.343532 1.491061 0.000000 16 O 3.498851 4.603855 3.525807 2.447834 1.214519 17 C 3.668185 4.803251 2.429223 1.387072 2.609299 18 C 4.230791 5.189318 2.762196 2.382082 3.825589 19 C 3.824963 4.526406 2.381989 2.762690 4.232542 20 C 2.609324 3.158679 1.387197 2.429719 3.670596 21 H 2.912737 3.030684 2.156542 3.415048 4.496966 22 H 4.743642 5.290035 3.371460 3.848820 5.317519 23 H 5.315743 6.270714 3.848331 3.371484 4.743868 24 H 4.494226 5.679846 3.414531 2.156203 2.911529 25 H 2.496287 2.387038 3.927769 4.296751 3.363931 26 H 4.062772 4.714168 4.846339 4.325545 2.918276 27 H 3.626417 3.919766 4.666056 4.613389 3.511645 28 H 4.961511 4.851105 6.309942 6.406793 5.165288 29 H 5.770251 5.973066 6.898342 6.659473 5.279910 16 17 18 19 20 16 O 0.000000 17 C 3.154939 0.000000 18 C 4.523278 1.401005 0.000000 19 C 5.188353 2.439860 1.400963 0.000000 20 C 4.804378 2.847877 2.439709 1.400980 0.000000 21 H 5.681983 3.933393 3.430837 2.177091 1.085564 22 H 6.269611 3.415767 2.152884 1.086268 2.155015 23 H 5.285781 2.155019 1.086272 2.152794 3.415596 24 H 3.024621 1.085560 2.177184 3.430992 3.933389 25 H 3.969064 5.675620 6.538545 6.301544 5.101444 26 H 2.553371 5.362664 6.610911 6.963839 6.204483 27 H 3.712435 5.808163 6.829442 6.865256 5.893258 28 H 5.259429 7.706861 8.745630 8.674721 7.542053 29 H 5.006646 7.802518 8.988680 9.167563 8.214596 21 22 23 24 25 21 H 0.000000 22 H 2.507402 0.000000 23 H 4.320056 2.465971 0.000000 24 H 5.018869 4.320249 2.507510 0.000000 25 H 5.274117 7.237766 7.598857 6.222631 0.000000 26 H 6.808807 8.027302 7.483675 5.403661 3.062961 27 H 6.266197 7.847677 7.792524 6.124616 2.472227 28 H 7.747571 9.646241 9.758352 8.028313 2.618319 29 H 8.607787 10.195770 9.911508 7.903316 3.793044 26 27 28 29 26 H 0.000000 27 H 1.767166 0.000000 28 H 3.081298 2.478137 0.000000 29 H 2.504942 2.564715 1.759675 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.496231 0.473794 -1.285900 2 6 0 -2.001008 0.184314 -1.454699 3 6 0 -1.243412 0.592875 -0.182619 4 6 0 -1.828393 -0.069958 1.076948 5 7 0 -3.192733 -0.336987 1.024502 6 6 0 -4.088165 -0.153166 -0.035653 7 8 0 -5.255617 -0.463921 0.085519 8 1 0 -3.587056 -0.753069 1.863952 9 8 0 -1.173379 -0.313963 2.068332 10 7 0 0.181370 0.347109 -0.246228 11 6 0 1.137793 1.355329 -0.011595 12 8 0 0.884307 2.533266 0.136540 13 6 0 2.456386 0.661302 -0.004654 14 6 0 2.234576 -0.705258 -0.190752 15 6 0 0.766801 -0.930809 -0.325011 16 8 0 0.159764 -1.970797 -0.483089 17 6 0 3.283545 -1.612183 -0.224190 18 6 0 4.579427 -1.104778 -0.062807 19 6 0 4.801791 0.265777 0.123813 20 6 0 3.735443 1.173882 0.155322 21 1 0 3.895993 2.237474 0.301758 22 1 0 5.818214 0.628367 0.247880 23 1 0 5.426896 -1.784090 -0.080661 24 1 0 3.099572 -2.672482 -0.366886 25 1 0 -1.337479 1.677674 -0.035439 26 1 0 -1.835472 -0.880360 -1.644846 27 1 0 -1.600725 0.740731 -2.308046 28 1 0 -3.670667 1.557650 -1.217566 29 1 0 -4.081664 0.113839 -2.135688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553229 0.2139361 0.2017773 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.4767139306 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001198 -0.000172 0.000002 Ang= -0.14 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) = -911.874201872 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014893 0.000006251 -0.000025944 2 6 0.000009480 -0.000030012 0.000037320 3 6 0.000036585 0.000092432 0.000003762 4 6 -0.000053301 0.000027264 -0.000029350 5 7 -0.000002734 0.000026380 0.000133607 6 6 -0.000050452 -0.000001769 -0.000049690 7 8 0.000027218 -0.000022672 0.000017960 8 1 -0.000009078 -0.000021230 -0.000020684 9 8 0.000031919 -0.000010630 -0.000006661 10 7 -0.000088205 -0.000066661 0.000130160 11 6 -0.000053884 -0.000008005 -0.000194957 12 8 0.000024995 -0.000002154 0.000022864 13 6 -0.000004253 0.000168046 0.000104979 14 6 0.000087797 -0.000105925 0.000134481 15 6 0.000108383 -0.000014209 -0.000256021 16 8 -0.000046798 -0.000031383 0.000008179 17 6 -0.000046479 0.000017666 -0.000027477 18 6 0.000002082 0.000000115 0.000008778 19 6 0.000001343 -0.000002002 0.000007954 20 6 -0.000013586 -0.000046536 -0.000028743 21 1 -0.000005381 0.000020663 0.000002999 22 1 -0.000007584 0.000012241 -0.000010697 23 1 0.000005167 -0.000011232 -0.000002401 24 1 0.000014978 -0.000022024 0.000004436 25 1 0.000004507 -0.000013611 0.000026939 26 1 -0.000002022 0.000006069 -0.000002197 27 1 0.000004406 0.000012364 -0.000002057 28 1 -0.000011820 0.000021627 0.000000670 29 1 0.000021826 -0.000001063 0.000011790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256021 RMS 0.000057122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138655 RMS 0.000027862 Search for a local minimum. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.44D-06 DEPred=-2.19D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 3.1642D+00 7.6154D-02 Trust test= 2.03D+00 RLast= 2.54D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00299 0.00372 0.00558 0.01022 0.01412 Eigenvalues --- 0.01878 0.02162 0.02419 0.02520 0.02639 Eigenvalues --- 0.02647 0.02687 0.02703 0.02709 0.02773 Eigenvalues --- 0.02805 0.02849 0.02878 0.02996 0.03663 Eigenvalues --- 0.03971 0.04223 0.04465 0.04982 0.05492 Eigenvalues --- 0.05961 0.06913 0.07875 0.08712 0.09593 Eigenvalues --- 0.11823 0.15390 0.15940 0.15981 0.15996 Eigenvalues --- 0.16000 0.16002 0.19024 0.20543 0.22000 Eigenvalues --- 0.22326 0.22818 0.23869 0.24297 0.24572 Eigenvalues --- 0.24768 0.24956 0.24994 0.25408 0.26850 Eigenvalues --- 0.27191 0.27757 0.28361 0.29248 0.31347 Eigenvalues --- 0.31719 0.31886 0.32050 0.32142 0.32515 Eigenvalues --- 0.32812 0.33089 0.33532 0.35929 0.43182 Eigenvalues --- 0.43732 0.44303 0.45814 0.46180 0.47785 Eigenvalues --- 0.49368 0.50083 0.51512 0.53686 0.54654 Eigenvalues --- 0.57033 0.58005 0.99308 0.99953 1.00438 Eigenvalues --- 1.03318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.13231011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04815 0.26161 -0.26745 -0.22490 0.10727 RFO-DIIS coefs: 0.05612 0.01920 Iteration 1 RMS(Cart)= 0.00088406 RMS(Int)= 0.00002165 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89565 0.00001 0.00023 -0.00011 0.00012 2.89577 R2 2.87001 -0.00003 -0.00018 0.00010 -0.00009 2.86992 R3 2.07856 -0.00002 -0.00012 0.00008 -0.00004 2.07852 R4 2.06529 -0.00002 -0.00033 0.00023 -0.00010 2.06519 R5 2.90247 -0.00002 -0.00016 -0.00000 -0.00016 2.90232 R6 2.06758 0.00001 -0.00009 0.00012 0.00003 2.06761 R7 2.06839 -0.00001 -0.00020 0.00015 -0.00005 2.06834 R8 2.90801 -0.00003 -0.00008 -0.00005 -0.00013 2.90788 R9 2.73485 -0.00011 0.00017 -0.00021 -0.00004 2.73482 R10 2.07638 0.00001 0.00002 0.00002 0.00004 2.07642 R11 2.62901 -0.00008 -0.00029 0.00004 -0.00025 2.62876 R12 2.29228 0.00002 0.00008 -0.00000 0.00008 2.29236 R13 2.64529 0.00002 0.00006 0.00008 0.00013 2.64542 R14 1.92092 -0.00001 -0.00003 0.00002 -0.00001 1.92092 R15 2.29444 -0.00002 -0.00006 0.00001 -0.00005 2.29439 R16 2.66331 -0.00009 -0.00006 -0.00006 -0.00013 2.66318 R17 2.66043 -0.00014 -0.00023 -0.00007 -0.00031 2.66012 R18 2.29408 0.00000 -0.00017 0.00008 -0.00009 2.29399 R19 2.81589 0.00010 0.00048 0.00000 0.00049 2.81638 R20 2.63975 -0.00010 -0.00029 0.00002 -0.00025 2.63950 R21 2.62142 -0.00002 -0.00007 0.00003 -0.00005 2.62137 R22 2.81770 0.00011 0.00047 0.00001 0.00049 2.81819 R23 2.62119 -0.00002 -0.00006 0.00001 -0.00005 2.62114 R24 2.29511 -0.00002 -0.00010 0.00004 -0.00006 2.29505 R25 2.64752 0.00000 -0.00003 0.00003 0.00000 2.64752 R26 2.05141 -0.00003 -0.00021 0.00014 -0.00007 2.05134 R27 2.64744 -0.00001 -0.00011 0.00009 -0.00003 2.64741 R28 2.05276 -0.00001 -0.00010 0.00008 -0.00003 2.05273 R29 2.64747 0.00000 -0.00004 0.00002 -0.00002 2.64745 R30 2.05275 -0.00002 -0.00016 0.00012 -0.00004 2.05271 R31 2.05142 -0.00002 -0.00017 0.00012 -0.00005 2.05137 A1 1.97470 -0.00000 -0.00016 0.00010 -0.00003 1.97467 A2 1.92597 -0.00001 -0.00032 0.00021 -0.00012 1.92585 A3 1.95501 0.00001 0.00056 -0.00050 0.00006 1.95506 A4 1.86903 0.00000 -0.00012 0.00011 -0.00002 1.86901 A5 1.87061 -0.00000 -0.00009 0.00017 0.00007 1.87068 A6 1.86283 -0.00000 0.00012 -0.00008 0.00005 1.86288 A7 1.91753 -0.00001 0.00009 -0.00010 0.00004 1.91756 A8 1.92902 0.00000 -0.00022 0.00013 -0.00009 1.92893 A9 1.92485 0.00000 0.00006 -0.00002 0.00003 1.92488 A10 1.90515 0.00000 -0.00018 0.00015 -0.00004 1.90510 A11 1.90721 0.00000 0.00027 -0.00014 0.00011 1.90731 A12 1.87953 -0.00000 -0.00002 -0.00002 -0.00003 1.87949 A13 1.95608 0.00001 -0.00002 0.00011 0.00014 1.95623 A14 1.98671 -0.00001 0.00016 -0.00030 -0.00017 1.98654 A15 1.90851 0.00001 0.00007 0.00014 0.00020 1.90871 A16 1.91461 -0.00001 0.00016 -0.00020 -0.00007 1.91453 A17 1.85779 0.00001 -0.00017 0.00016 -0.00002 1.85777 A18 1.83157 -0.00001 -0.00023 0.00014 -0.00008 1.83149 A19 2.00933 -0.00001 -0.00015 0.00000 -0.00004 2.00929 A20 2.15355 0.00002 0.00003 -0.00007 -0.00003 2.15353 A21 2.11970 -0.00001 -0.00005 0.00009 0.00005 2.11975 A22 2.25320 0.00003 0.00019 -0.00013 0.00016 2.25336 A23 2.01292 0.00001 -0.00021 0.00023 0.00007 2.01299 A24 2.01644 -0.00004 -0.00014 -0.00008 -0.00017 2.01627 A25 2.01346 -0.00002 -0.00022 0.00010 -0.00009 2.01338 A26 2.16829 0.00003 0.00021 -0.00003 0.00017 2.16845 A27 2.10119 -0.00001 -0.00003 -0.00005 -0.00009 2.10110 A28 2.14040 0.00006 -0.00024 0.00017 0.00004 2.14044 A29 2.17244 -0.00013 -0.00078 -0.00006 -0.00071 2.17173 A30 1.95679 0.00007 0.00034 -0.00019 0.00023 1.95701 A31 2.18065 0.00005 0.00023 -0.00004 0.00019 2.18085 A32 1.84221 -0.00003 -0.00031 0.00016 -0.00016 1.84205 A33 2.26028 -0.00002 0.00008 -0.00012 -0.00003 2.26025 A34 1.89074 -0.00001 0.00006 -0.00007 -0.00000 1.89074 A35 2.27097 -0.00001 -0.00001 -0.00004 -0.00006 2.27091 A36 2.12146 0.00002 -0.00004 0.00011 0.00007 2.12153 A37 1.89261 -0.00001 0.00004 -0.00008 -0.00003 1.89258 A38 2.12089 0.00002 0.00006 0.00002 0.00007 2.12097 A39 2.26968 -0.00000 -0.00010 0.00006 -0.00004 2.26964 A40 1.84107 -0.00002 -0.00025 0.00017 -0.00010 1.84097 A41 2.18550 0.00000 0.00029 -0.00021 0.00009 2.18559 A42 2.25656 0.00002 -0.00004 0.00003 -0.00000 2.25655 A43 2.04870 -0.00001 0.00003 -0.00011 -0.00008 2.04863 A44 2.11021 0.00001 0.00001 0.00005 0.00005 2.11026 A45 2.12427 0.00001 -0.00003 0.00006 0.00002 2.12429 A46 2.11352 -0.00001 -0.00008 0.00008 -0.00000 2.11352 A47 2.08661 0.00001 0.00009 -0.00004 0.00005 2.08666 A48 2.08306 -0.00001 -0.00001 -0.00004 -0.00005 2.08301 A49 2.11333 -0.00000 0.00000 0.00002 0.00002 2.11335 A50 2.08321 -0.00001 -0.00003 -0.00002 -0.00005 2.08316 A51 2.08664 0.00001 0.00003 -0.00000 0.00003 2.08667 A52 2.04846 -0.00002 0.00004 -0.00013 -0.00008 2.04838 A53 2.11058 0.00001 0.00002 0.00009 0.00011 2.11069 A54 2.12414 0.00000 -0.00006 0.00004 -0.00003 2.12412 D1 -0.93535 0.00000 -0.00016 0.00023 0.00006 -0.93529 D2 1.16813 0.00000 -0.00047 0.00044 -0.00003 1.16810 D3 -3.03872 0.00000 -0.00059 0.00049 -0.00011 -3.03883 D4 1.15829 0.00000 -0.00065 0.00059 -0.00007 1.15822 D5 -3.02143 -0.00000 -0.00096 0.00079 -0.00016 -3.02158 D6 -0.94509 -0.00000 -0.00108 0.00084 -0.00024 -0.94533 D7 -3.05212 0.00000 -0.00035 0.00031 -0.00005 -3.05217 D8 -0.94864 -0.00000 -0.00066 0.00051 -0.00014 -0.94878 D9 1.12769 -0.00000 -0.00078 0.00056 -0.00022 1.12747 D10 0.48798 -0.00001 0.00044 -0.00077 -0.00032 0.48766 D11 -2.67745 -0.00002 -0.00073 0.00003 -0.00070 -2.67815 D12 -1.63792 -0.00000 0.00103 -0.00117 -0.00014 -1.63806 D13 1.47983 -0.00001 -0.00014 -0.00038 -0.00052 1.47931 D14 2.65170 -0.00000 0.00098 -0.00121 -0.00022 2.65148 D15 -0.51373 -0.00001 -0.00018 -0.00042 -0.00060 -0.51433 D16 0.94931 0.00001 -0.00032 0.00011 -0.00019 0.94912 D17 3.13488 -0.00000 0.00000 -0.00032 -0.00031 3.13457 D18 -1.10644 -0.00001 -0.00015 -0.00024 -0.00039 -1.10683 D19 -1.16854 0.00001 0.00001 -0.00009 -0.00007 -1.16861 D20 1.01703 0.00000 0.00033 -0.00052 -0.00019 1.01684 D21 3.05889 -0.00001 0.00018 -0.00044 -0.00027 3.05863 D22 3.06332 0.00001 -0.00001 -0.00007 -0.00007 3.06325 D23 -1.03430 0.00000 0.00031 -0.00050 -0.00019 -1.03449 D24 1.00757 -0.00001 0.00016 -0.00042 -0.00026 1.00731 D25 -0.52601 -0.00001 0.00046 0.00019 0.00065 -0.52536 D26 2.65216 0.00000 0.00171 -0.00048 0.00122 2.65338 D27 -2.75071 0.00000 0.00015 0.00067 0.00082 -2.74989 D28 0.42746 0.00001 0.00140 -0.00000 0.00139 0.42885 D29 1.55973 0.00001 0.00043 0.00053 0.00096 1.56070 D30 -1.54528 0.00002 0.00168 -0.00015 0.00154 -1.54374 D31 2.18670 0.00001 0.00088 0.00029 0.00115 2.18785 D32 -1.14517 -0.00001 -0.00158 -0.00025 -0.00184 -1.14701 D33 -1.88901 0.00000 0.00110 0.00004 0.00115 -1.88787 D34 1.06230 -0.00001 -0.00136 -0.00051 -0.00184 1.06046 D35 0.10066 0.00001 0.00086 0.00020 0.00105 0.10170 D36 3.05197 -0.00001 -0.00160 -0.00035 -0.00194 3.05003 D37 0.06620 -0.00000 -0.00009 -0.00100 -0.00109 0.06511 D38 -3.11545 0.00002 0.00109 -0.00027 0.00083 -3.11461 D39 -3.11119 -0.00002 -0.00129 -0.00035 -0.00165 -3.11284 D40 -0.00966 0.00000 -0.00011 0.00039 0.00027 -0.00939 D41 -0.04419 0.00001 -0.00043 0.00130 0.00088 -0.04331 D42 3.12025 0.00002 0.00069 0.00055 0.00123 3.12149 D43 3.13753 -0.00001 -0.00162 0.00056 -0.00105 3.13648 D44 0.01879 -0.00000 -0.00050 -0.00020 -0.00070 0.01809 D45 -0.12876 -0.00001 -0.00175 0.00017 -0.00161 -0.13037 D46 3.02193 -0.00002 -0.00124 -0.00027 -0.00155 3.02038 D47 -3.10124 0.00002 0.00046 0.00065 0.00113 -3.10010 D48 0.04945 0.00002 0.00097 0.00021 0.00120 0.05065 D49 -3.01735 -0.00000 0.00133 0.00021 0.00152 -3.01583 D50 0.13521 0.00003 0.00175 0.00099 0.00272 0.13794 D51 -0.04854 -0.00002 -0.00093 -0.00025 -0.00120 -0.04974 D52 3.10402 0.00002 -0.00051 0.00053 0.00000 3.10403 D53 -0.03000 -0.00001 -0.00062 -0.00008 -0.00070 -0.03069 D54 3.11664 -0.00002 -0.00080 -0.00033 -0.00112 3.11552 D55 3.12125 -0.00001 -0.00007 -0.00055 -0.00063 3.12062 D56 -0.01530 -0.00002 -0.00025 -0.00080 -0.00106 -0.01635 D57 0.00147 -0.00000 0.00007 -0.00007 -0.00000 0.00146 D58 -3.13718 -0.00001 -0.00016 -0.00036 -0.00051 -3.13769 D59 3.13853 0.00001 0.00023 0.00015 0.00038 3.13891 D60 -0.00011 -0.00001 0.00000 -0.00013 -0.00013 -0.00024 D61 3.13547 0.00001 0.00011 0.00031 0.00043 3.13589 D62 -0.00295 0.00001 0.00033 0.00014 0.00047 -0.00249 D63 -0.00050 0.00000 -0.00008 0.00003 -0.00005 -0.00056 D64 -3.13893 -0.00000 0.00014 -0.00014 -0.00001 -3.13894 D65 0.02764 0.00001 0.00051 0.00020 0.00070 0.02834 D66 -3.12553 -0.00003 0.00007 -0.00063 -0.00057 -3.12610 D67 -3.11724 0.00002 0.00076 0.00051 0.00127 -3.11596 D68 0.01278 -0.00002 0.00032 -0.00031 0.00000 0.01278 D69 0.00073 0.00001 0.00005 0.00018 0.00024 0.00096 D70 3.13884 0.00000 0.00006 0.00001 0.00007 3.13891 D71 -3.13721 -0.00001 -0.00023 -0.00017 -0.00040 -3.13761 D72 0.00090 -0.00001 -0.00022 -0.00034 -0.00057 0.00034 D73 -0.00073 -0.00000 -0.00002 -0.00015 -0.00017 -0.00091 D74 3.13896 -0.00000 0.00009 -0.00018 -0.00009 3.13887 D75 -3.13882 0.00000 -0.00003 0.00003 -0.00000 -3.13882 D76 0.00088 0.00000 0.00008 -0.00000 0.00008 0.00095 D77 0.00013 0.00000 -0.00006 0.00006 -0.00000 0.00013 D78 3.13964 0.00000 0.00000 0.00009 0.00010 3.13974 D79 -3.13957 -0.00000 -0.00017 0.00009 -0.00008 -3.13965 D80 -0.00006 0.00000 -0.00011 0.00013 0.00002 -0.00004 D81 0.00049 0.00000 0.00011 0.00000 0.00012 0.00061 D82 3.13889 0.00000 -0.00011 0.00018 0.00007 3.13896 D83 -3.13901 -0.00000 0.00005 -0.00003 0.00002 -3.13900 D84 -0.00062 0.00000 -0.00017 0.00014 -0.00003 -0.00064 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003234 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-5.428225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040251 0.073082 -0.102914 2 6 0 -0.173251 0.317051 1.404061 3 6 0 1.186519 0.112043 2.088023 4 6 0 2.290212 0.974913 1.451492 5 7 0 2.122426 1.243576 0.096954 6 6 0 1.059509 0.899368 -0.746512 7 8 0 1.067149 1.236405 -1.912909 8 1 0 2.862222 1.792729 -0.332481 9 8 0 3.263670 1.368400 2.059006 10 7 0 1.160258 0.330993 3.518327 11 6 0 1.605686 -0.634425 4.443352 12 8 0 1.927210 -1.770726 4.162169 13 6 0 1.572724 0.040316 5.771817 14 6 0 1.158432 1.360884 5.583637 15 6 0 0.910494 1.574627 4.128687 16 8 0 0.554740 2.580682 3.548797 17 6 0 1.036372 2.241359 6.648420 18 6 0 1.346556 1.755199 7.925232 19 6 0 1.762143 0.430675 8.113866 20 6 0 1.881326 -0.451136 7.031771 21 1 0 2.204711 -1.478635 7.166138 22 1 0 1.997183 0.083908 9.116084 23 1 0 1.265666 2.415242 8.784160 24 1 0 0.715879 3.266392 6.490448 25 1 0 1.500978 -0.933851 1.967342 26 1 0 -0.522907 1.335446 1.598315 27 1 0 -0.903512 -0.373583 1.837317 28 1 0 0.192102 -0.983759 -0.300127 29 1 0 -0.966858 0.296620 -0.637475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532378 0.000000 3 C 2.511312 1.535841 0.000000 4 C 2.942879 2.550231 1.538783 0.000000 5 N 2.467220 2.799483 2.473994 1.391080 0.000000 6 C 1.518696 2.546321 2.944589 2.520230 1.399895 7 O 2.419863 3.658700 4.157631 3.589353 2.270068 8 H 3.381455 3.795694 3.389915 2.044157 1.016505 9 O 4.155435 3.653315 2.427721 1.213064 2.273250 10 N 3.823758 2.499712 1.447203 2.441973 3.669382 11 C 4.886534 3.647906 2.506091 3.465512 4.762886 12 O 5.045935 4.046963 2.897503 3.875316 5.064593 13 C 6.092226 4.711932 3.704677 4.478110 5.827012 14 C 5.952490 4.509082 3.712103 4.301688 5.571960 15 C 4.589662 3.190546 2.525796 3.070936 4.222942 16 O 4.469571 3.202169 2.937207 3.160545 4.020039 17 C 7.172242 5.715720 5.035250 5.494002 6.715414 18 C 8.318887 6.848632 6.066183 6.588524 7.883252 19 C 8.419737 6.984278 6.061654 6.705392 8.066070 20 C 7.407496 6.040076 5.024000 5.774108 7.142959 21 H 7.764457 6.486966 5.417954 6.219678 7.575656 22 H 9.441460 8.015013 7.074716 7.721770 9.094241 23 H 9.282845 7.806328 7.081612 7.542696 8.807632 24 H 7.364875 5.946470 5.436245 5.755039 6.851782 25 H 2.770426 2.164506 1.098792 2.128937 2.936961 26 H 2.172717 1.094131 2.158394 2.839926 3.043076 27 H 2.170075 1.094518 2.160305 3.488148 3.847125 28 H 1.099906 2.174821 2.809433 3.362534 2.974029 29 H 1.092852 2.190456 3.478425 3.928405 3.313576 6 7 8 9 10 6 C 0.000000 7 O 1.214139 0.000000 8 H 2.054092 2.455512 0.000000 9 O 3.598506 4.540731 2.461792 0.000000 10 N 4.303725 5.506974 4.456688 2.762276 0.000000 11 C 5.439258 6.647713 5.502594 3.527793 1.409294 12 O 5.654861 6.832944 5.811569 4.007933 2.328083 13 C 6.594693 7.793667 6.480448 4.290462 2.309294 14 C 6.347722 7.498135 6.171697 4.105498 2.307853 15 C 4.923997 6.053083 4.874302 3.140628 1.407674 16 O 4.640182 5.647998 4.583630 3.320754 2.329953 17 C 7.515750 8.620164 7.229659 5.175484 3.669105 18 C 8.718600 9.855772 8.395741 6.183652 4.635071 19 C 8.900543 10.083076 8.625899 6.308347 4.635858 20 C 7.937313 9.138818 7.760753 5.472658 3.670962 21 H 8.341248 9.544348 8.207523 5.942205 4.203827 22 H 9.940574 11.127978 9.640733 7.283973 5.665367 23 H 9.652672 10.763659 9.276295 7.093349 5.664292 24 H 7.621973 8.652205 7.302796 5.452641 4.200899 25 H 3.304632 4.467054 3.817907 2.901007 2.030141 26 H 2.862240 3.855746 3.923796 3.814641 2.743796 27 H 3.485689 4.532081 4.856098 4.522063 2.753429 28 H 2.120807 2.880260 3.852204 4.531301 4.152889 29 H 2.116921 2.578199 4.122283 5.130018 4.668671 11 12 13 14 15 11 C 0.000000 12 O 1.213927 0.000000 13 C 1.490363 2.448775 0.000000 14 C 2.341270 3.523999 1.396764 0.000000 15 C 2.337139 3.496600 2.343616 1.491322 0.000000 16 O 3.498804 4.603764 3.525842 2.448045 1.214487 17 C 3.668321 4.803317 2.429135 1.387046 2.609489 18 C 4.230950 5.189407 2.762096 2.382004 3.825770 19 C 3.825126 4.526513 2.381901 2.762574 4.232681 20 C 2.609499 3.158803 1.387172 2.429626 3.670712 21 H 2.912917 3.030866 2.156561 3.414950 4.497057 22 H 4.743806 5.290164 3.371378 3.848682 5.317637 23 H 5.315891 6.270786 3.848216 3.371427 4.744071 24 H 4.494300 5.679856 3.414408 2.156182 2.911677 25 H 2.496246 2.387320 3.927871 4.296596 3.363412 26 H 4.062701 4.714310 4.846354 4.325545 2.917983 27 H 3.627056 3.920451 4.667264 4.614640 3.512338 28 H 4.961940 4.852011 6.310575 6.407014 5.164864 29 H 5.770583 5.973787 6.898854 6.659710 5.279587 16 17 18 19 20 16 O 0.000000 17 C 3.155118 0.000000 18 C 4.523447 1.401005 0.000000 19 C 5.188468 2.439846 1.400949 0.000000 20 C 4.804462 2.847882 2.439706 1.400972 0.000000 21 H 5.682043 3.933371 3.430793 2.177044 1.085536 22 H 6.269705 3.415716 2.152825 1.086247 2.155007 23 H 5.286001 2.155040 1.086258 2.152740 3.415556 24 H 3.024810 1.085525 2.177169 3.430954 3.933359 25 H 3.968414 5.675412 6.538447 6.301578 5.101580 26 H 2.552707 5.362424 6.610670 6.963653 6.204406 27 H 3.712593 5.809285 6.830610 6.866412 5.894378 28 H 5.258419 7.706912 8.745924 8.675306 7.542805 29 H 5.005704 7.802512 8.988842 9.167954 8.215146 21 22 23 24 25 21 H 0.000000 22 H 2.507369 0.000000 23 H 4.319963 2.465848 0.000000 24 H 5.018811 4.320174 2.507556 0.000000 25 H 5.274420 7.237856 7.598737 6.222291 0.000000 26 H 6.808789 8.027082 7.483403 5.403342 3.063005 27 H 6.267258 7.848808 7.793684 6.125641 2.472323 28 H 7.748588 9.646930 9.758587 8.028078 2.618600 29 H 8.608528 10.196209 9.911605 7.903065 3.793329 26 27 28 29 26 H 0.000000 27 H 1.767134 0.000000 28 H 3.081239 2.478175 0.000000 29 H 2.504997 2.564718 1.759648 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.496797 0.474176 -1.285132 2 6 0 -2.001460 0.185505 -1.454898 3 6 0 -1.243409 0.593466 -0.182996 4 6 0 -1.827408 -0.070204 1.076505 5 7 0 -3.191410 -0.338318 1.024363 6 6 0 -4.087731 -0.153893 -0.035025 7 8 0 -5.255047 -0.464723 0.087007 8 1 0 -3.585362 -0.754281 1.864041 9 8 0 -1.171956 -0.313423 2.067843 10 7 0 0.181348 0.347931 -0.247616 11 6 0 1.137785 1.355732 -0.011663 12 8 0 0.884698 2.533634 0.137048 13 6 0 2.456339 0.661081 -0.004327 14 6 0 2.234087 -0.705252 -0.190575 15 6 0 0.766006 -0.930224 -0.325357 16 8 0 0.158650 -1.969866 -0.484234 17 6 0 3.282679 -1.612562 -0.224339 18 6 0 4.578724 -1.105621 -0.062804 19 6 0 4.801535 0.264815 0.124061 20 6 0 3.735514 1.173289 0.155670 21 1 0 3.896465 2.236775 0.302228 22 1 0 5.818077 0.626998 0.248144 23 1 0 5.425995 -1.785154 -0.080795 24 1 0 3.098336 -2.672735 -0.367223 25 1 0 -1.337438 1.678179 -0.035008 26 1 0 -1.835613 -0.879000 -1.645803 27 1 0 -1.601889 0.742562 -2.308127 28 1 0 -3.671567 1.557898 -1.215874 29 1 0 -4.082507 0.114640 -2.134839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553084 0.2139841 0.2018149 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.5481838425 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000131 -0.000052 0.000027 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) = -911.874202401 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020939 0.000009690 0.000029372 2 6 -0.000013583 0.000003737 -0.000027728 3 6 0.000018061 0.000036686 0.000032487 4 6 0.000019656 -0.000024782 -0.000012778 5 7 -0.000004182 0.000042960 0.000033938 6 6 0.000007387 -0.000028215 -0.000001964 7 8 0.000004795 -0.000007950 -0.000001331 8 1 -0.000008790 -0.000004117 -0.000011570 9 8 -0.000015651 0.000003604 -0.000008841 10 7 0.000006173 -0.000054254 -0.000001961 11 6 -0.000054685 0.000082557 0.000001482 12 8 0.000024582 -0.000032918 -0.000008978 13 6 0.000015841 0.000015426 -0.000014763 14 6 0.000040835 0.000003409 -0.000020285 15 6 -0.000024940 -0.000053927 0.000033330 16 8 0.000005438 0.000018066 -0.000025396 17 6 -0.000009938 0.000008848 0.000000888 18 6 -0.000007207 0.000007658 0.000004235 19 6 0.000001271 -0.000007643 0.000009088 20 6 -0.000004957 -0.000023795 -0.000004093 21 1 -0.000003638 0.000001221 -0.000000824 22 1 -0.000001505 0.000004390 0.000002264 23 1 0.000002676 -0.000001260 0.000002372 24 1 0.000004404 -0.000000364 0.000000711 25 1 -0.000004537 -0.000004150 0.000004160 26 1 0.000001985 -0.000004483 -0.000000825 27 1 0.000000221 -0.000003986 0.000003140 28 1 -0.000009781 0.000010425 -0.000014568 29 1 -0.000010871 0.000003165 -0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082557 RMS 0.000020218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044547 RMS 0.000008827 Search for a local minimum. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.29D-07 DEPred=-5.43D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 7.77D-03 DXMaxT set to 1.88D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00360 0.00549 0.00817 0.01415 Eigenvalues --- 0.01877 0.02157 0.02500 0.02518 0.02641 Eigenvalues --- 0.02647 0.02690 0.02703 0.02764 0.02778 Eigenvalues --- 0.02801 0.02846 0.02877 0.03185 0.03686 Eigenvalues --- 0.04146 0.04257 0.04472 0.04980 0.05501 Eigenvalues --- 0.05953 0.06926 0.07879 0.08723 0.09609 Eigenvalues --- 0.11867 0.15400 0.15861 0.15976 0.15999 Eigenvalues --- 0.16001 0.16005 0.19131 0.20594 0.22001 Eigenvalues --- 0.22224 0.22966 0.23877 0.24164 0.24536 Eigenvalues --- 0.24767 0.24972 0.25021 0.25235 0.26871 Eigenvalues --- 0.27505 0.27789 0.28740 0.29229 0.31327 Eigenvalues --- 0.31811 0.31887 0.32059 0.32190 0.32575 Eigenvalues --- 0.32819 0.33152 0.33857 0.35986 0.42606 Eigenvalues --- 0.43664 0.44232 0.45804 0.46399 0.47780 Eigenvalues --- 0.49078 0.50084 0.51593 0.53583 0.54538 Eigenvalues --- 0.57052 0.58109 0.99304 0.99966 1.00540 Eigenvalues --- 1.03579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.64801659D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39178 -0.19885 -0.34843 0.10896 0.12199 RFO-DIIS coefs: -0.04209 -0.01388 -0.01948 Iteration 1 RMS(Cart)= 0.00047978 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89577 -0.00002 0.00007 -0.00009 -0.00002 2.89575 R2 2.86992 -0.00001 -0.00003 -0.00002 -0.00004 2.86988 R3 2.07852 -0.00001 0.00001 -0.00005 -0.00004 2.07848 R4 2.06519 0.00001 -0.00005 0.00007 0.00002 2.06521 R5 2.90232 0.00001 -0.00002 0.00005 0.00003 2.90234 R6 2.06761 -0.00001 -0.00000 -0.00002 -0.00002 2.06759 R7 2.06834 0.00000 -0.00003 0.00003 0.00000 2.06834 R8 2.90788 0.00000 -0.00009 0.00007 -0.00003 2.90785 R9 2.73482 -0.00003 -0.00003 -0.00006 -0.00010 2.73472 R10 2.07642 0.00000 -0.00000 0.00002 0.00002 2.07643 R11 2.62876 -0.00001 -0.00005 -0.00003 -0.00008 2.62868 R12 2.29236 -0.00002 0.00007 -0.00007 -0.00000 2.29236 R13 2.64542 -0.00000 0.00008 -0.00006 0.00002 2.64544 R14 1.92092 -0.00000 0.00001 -0.00002 -0.00001 1.92090 R15 2.29439 -0.00000 -0.00000 -0.00001 -0.00001 2.29438 R16 2.66318 -0.00004 -0.00018 0.00004 -0.00013 2.66305 R17 2.66012 -0.00002 -0.00018 0.00007 -0.00010 2.66002 R18 2.29399 0.00004 -0.00002 0.00006 0.00004 2.29403 R19 2.81638 -0.00001 0.00025 -0.00021 0.00004 2.81642 R20 2.63950 -0.00001 -0.00016 0.00010 -0.00007 2.63943 R21 2.62137 0.00001 -0.00003 0.00004 0.00000 2.62138 R22 2.81819 -0.00001 0.00026 -0.00021 0.00004 2.81823 R23 2.62114 0.00001 -0.00002 0.00004 0.00001 2.62115 R24 2.29505 0.00003 -0.00000 0.00003 0.00003 2.29507 R25 2.64752 0.00001 0.00002 -0.00000 0.00002 2.64753 R26 2.05134 -0.00000 -0.00003 0.00000 -0.00002 2.05132 R27 2.64741 0.00001 -0.00000 0.00002 0.00002 2.64743 R28 2.05273 0.00000 -0.00002 0.00002 -0.00000 2.05273 R29 2.64745 0.00001 0.00001 0.00002 0.00002 2.64748 R30 2.05271 0.00000 -0.00002 0.00002 -0.00001 2.05270 R31 2.05137 -0.00000 -0.00002 -0.00000 -0.00002 2.05135 A1 1.97467 0.00000 0.00008 0.00004 0.00011 1.97479 A2 1.92585 0.00001 0.00005 0.00005 0.00010 1.92595 A3 1.95506 -0.00000 -0.00013 0.00004 -0.00008 1.95498 A4 1.86901 -0.00001 -0.00002 -0.00001 -0.00003 1.86898 A5 1.87068 0.00000 0.00001 -0.00004 -0.00002 1.87066 A6 1.86288 -0.00000 0.00000 -0.00009 -0.00009 1.86278 A7 1.91756 0.00000 0.00005 0.00005 0.00007 1.91763 A8 1.92893 -0.00000 0.00005 -0.00008 -0.00002 1.92891 A9 1.92488 0.00000 -0.00003 0.00003 0.00000 1.92488 A10 1.90510 -0.00000 -0.00000 -0.00004 -0.00004 1.90507 A11 1.90731 -0.00000 -0.00004 0.00001 -0.00001 1.90730 A12 1.87949 0.00000 -0.00003 0.00003 -0.00001 1.87949 A13 1.95623 -0.00001 0.00005 -0.00006 -0.00004 1.95619 A14 1.98654 0.00000 0.00004 -0.00004 0.00001 1.98655 A15 1.90871 -0.00000 -0.00007 0.00006 -0.00000 1.90871 A16 1.91453 0.00000 0.00005 -0.00006 0.00001 1.91454 A17 1.85777 0.00000 -0.00014 0.00024 0.00010 1.85787 A18 1.83149 -0.00000 0.00005 -0.00012 -0.00007 1.83142 A19 2.00929 0.00000 -0.00005 0.00007 -0.00003 2.00926 A20 2.15353 0.00000 -0.00003 0.00005 0.00003 2.15356 A21 2.11975 -0.00001 0.00011 -0.00011 0.00000 2.11976 A22 2.25336 -0.00000 0.00018 -0.00007 0.00003 2.25340 A23 2.01299 0.00002 0.00012 0.00004 0.00013 2.01311 A24 2.01627 -0.00001 -0.00014 0.00003 -0.00014 2.01614 A25 2.01338 0.00000 -0.00001 0.00009 0.00007 2.01344 A26 2.16845 -0.00000 0.00006 -0.00007 -0.00001 2.16845 A27 2.10110 -0.00000 -0.00004 -0.00002 -0.00006 2.10104 A28 2.14044 0.00003 0.00003 0.00015 0.00011 2.14056 A29 2.17173 -0.00003 -0.00023 0.00003 -0.00027 2.17146 A30 1.95701 -0.00000 0.00021 -0.00018 -0.00001 1.95700 A31 2.18085 -0.00000 0.00013 -0.00010 0.00003 2.18087 A32 1.84205 0.00001 -0.00011 0.00012 0.00002 1.84208 A33 2.26025 -0.00001 -0.00002 -0.00002 -0.00005 2.26020 A34 1.89074 -0.00000 0.00002 -0.00003 -0.00001 1.89072 A35 2.27091 -0.00000 -0.00008 0.00005 -0.00003 2.27088 A36 2.12153 0.00001 0.00006 -0.00002 0.00005 2.12158 A37 1.89258 -0.00001 -0.00002 -0.00002 -0.00005 1.89253 A38 2.12097 0.00000 0.00005 -0.00003 0.00001 2.12098 A39 2.26964 0.00001 -0.00003 0.00006 0.00003 2.26967 A40 1.84097 0.00001 -0.00008 0.00011 0.00004 1.84101 A41 2.18559 -0.00002 0.00017 -0.00023 -0.00007 2.18552 A42 2.25655 0.00001 -0.00009 0.00012 0.00003 2.25658 A43 2.04863 -0.00000 -0.00006 0.00003 -0.00003 2.04860 A44 2.11026 0.00000 0.00004 -0.00002 0.00002 2.11029 A45 2.12429 0.00000 0.00002 -0.00001 0.00001 2.12430 A46 2.11352 0.00000 0.00000 0.00001 0.00001 2.11352 A47 2.08666 0.00000 0.00005 -0.00002 0.00003 2.08669 A48 2.08301 -0.00000 -0.00005 0.00001 -0.00004 2.08297 A49 2.11335 -0.00000 0.00002 -0.00001 0.00001 2.11336 A50 2.08316 -0.00000 -0.00005 -0.00000 -0.00005 2.08311 A51 2.08667 0.00001 0.00003 0.00001 0.00005 2.08672 A52 2.04838 -0.00001 -0.00007 0.00002 -0.00005 2.04833 A53 2.11069 0.00000 0.00008 -0.00005 0.00003 2.11072 A54 2.12412 0.00000 -0.00001 0.00003 0.00002 2.12413 D1 -0.93529 0.00000 0.00031 0.00016 0.00048 -0.93481 D2 1.16810 0.00000 0.00037 0.00009 0.00046 1.16856 D3 -3.03883 0.00000 0.00034 0.00010 0.00044 -3.03839 D4 1.15822 0.00000 0.00037 0.00021 0.00059 1.15880 D5 -3.02158 0.00000 0.00043 0.00014 0.00057 -3.02101 D6 -0.94533 0.00000 0.00040 0.00015 0.00055 -0.94478 D7 -3.05217 -0.00000 0.00033 0.00015 0.00048 -3.05169 D8 -0.94878 -0.00000 0.00039 0.00008 0.00047 -0.94831 D9 1.12747 0.00000 0.00036 0.00009 0.00045 1.12792 D10 0.48766 -0.00001 -0.00057 -0.00039 -0.00097 0.48669 D11 -2.67815 -0.00000 -0.00079 -0.00013 -0.00093 -2.67908 D12 -1.63806 -0.00001 -0.00067 -0.00047 -0.00114 -1.63920 D13 1.47931 -0.00001 -0.00089 -0.00021 -0.00110 1.47821 D14 2.65148 -0.00001 -0.00067 -0.00034 -0.00101 2.65047 D15 -0.51433 -0.00000 -0.00089 -0.00008 -0.00097 -0.51530 D16 0.94912 -0.00000 0.00012 -0.00003 0.00008 0.94920 D17 3.13457 0.00000 0.00026 -0.00019 0.00006 3.13463 D18 -1.10683 -0.00000 0.00031 -0.00033 -0.00002 -1.10685 D19 -1.16861 -0.00000 0.00002 0.00006 0.00008 -1.16853 D20 1.01684 0.00000 0.00017 -0.00010 0.00007 1.01691 D21 3.05863 -0.00000 0.00021 -0.00023 -0.00002 3.05861 D22 3.06325 0.00000 0.00009 0.00004 0.00012 3.06337 D23 -1.03449 0.00000 0.00023 -0.00012 0.00011 -1.03438 D24 1.00731 -0.00000 0.00028 -0.00026 0.00002 1.00733 D25 -0.52536 0.00000 -0.00022 0.00010 -0.00011 -0.52548 D26 2.65338 -0.00000 -0.00004 -0.00011 -0.00015 2.65324 D27 -2.74989 0.00000 -0.00035 0.00025 -0.00010 -2.74999 D28 0.42885 -0.00000 -0.00017 0.00004 -0.00014 0.42872 D29 1.56070 0.00000 -0.00037 0.00029 -0.00007 1.56062 D30 -1.54374 -0.00000 -0.00018 0.00008 -0.00011 -1.54385 D31 2.18785 0.00000 0.00032 0.00019 0.00052 2.18837 D32 -1.14701 -0.00000 -0.00082 0.00019 -0.00062 -1.14764 D33 -1.88787 -0.00000 0.00046 0.00003 0.00049 -1.88738 D34 1.06046 -0.00001 -0.00068 0.00003 -0.00066 1.05980 D35 0.10170 0.00000 0.00035 0.00022 0.00057 0.10227 D36 3.05003 -0.00000 -0.00079 0.00021 -0.00058 3.04945 D37 0.06511 -0.00001 -0.00009 -0.00037 -0.00046 0.06466 D38 -3.11461 -0.00000 0.00056 -0.00014 0.00041 -3.11420 D39 -3.11284 -0.00000 -0.00027 -0.00015 -0.00042 -3.11327 D40 -0.00939 0.00001 0.00037 0.00007 0.00044 -0.00894 D41 -0.04331 0.00001 0.00049 0.00054 0.00103 -0.04228 D42 3.12149 0.00001 0.00070 0.00029 0.00099 3.12248 D43 3.13648 0.00000 -0.00015 0.00031 0.00016 3.13663 D44 0.01809 -0.00000 0.00006 0.00007 0.00012 0.01821 D45 -0.13037 -0.00000 -0.00068 0.00004 -0.00063 -0.13100 D46 3.02038 -0.00001 -0.00082 0.00002 -0.00078 3.01960 D47 -3.10010 0.00000 0.00040 0.00003 0.00042 -3.09968 D48 0.05065 -0.00000 0.00026 0.00001 0.00027 0.05092 D49 -3.01583 0.00001 0.00088 0.00006 0.00096 -3.01487 D50 0.13794 -0.00000 0.00113 -0.00049 0.00064 0.13858 D51 -0.04974 0.00001 -0.00016 0.00009 -0.00007 -0.04981 D52 3.10403 -0.00000 0.00008 -0.00047 -0.00038 3.10364 D53 -0.03069 -0.00000 -0.00026 -0.00012 -0.00038 -0.03107 D54 3.11552 -0.00000 -0.00043 -0.00009 -0.00052 3.11500 D55 3.12062 -0.00001 -0.00040 -0.00014 -0.00054 3.12009 D56 -0.01635 -0.00001 -0.00057 -0.00011 -0.00068 -0.01703 D57 0.00146 0.00001 0.00017 0.00017 0.00034 0.00181 D58 -3.13769 0.00000 -0.00014 0.00013 -0.00001 -3.13770 D59 3.13891 0.00001 0.00033 0.00014 0.00047 3.13938 D60 -0.00024 0.00000 0.00001 0.00010 0.00011 -0.00013 D61 3.13589 0.00000 0.00014 -0.00009 0.00005 3.13594 D62 -0.00249 -0.00000 0.00014 -0.00009 0.00006 -0.00243 D63 -0.00056 -0.00000 -0.00005 -0.00005 -0.00011 -0.00066 D64 -3.13894 -0.00000 -0.00005 -0.00006 -0.00010 -3.13904 D65 0.02834 -0.00001 -0.00002 -0.00016 -0.00018 0.02817 D66 -3.12610 0.00000 -0.00028 0.00043 0.00015 -3.12594 D67 -3.11596 -0.00000 0.00033 -0.00011 0.00022 -3.11575 D68 0.01278 0.00001 0.00007 0.00047 0.00055 0.01333 D69 0.00096 -0.00000 0.00005 -0.00008 -0.00003 0.00094 D70 3.13891 -0.00000 0.00002 -0.00003 -0.00001 3.13890 D71 -3.13761 -0.00001 -0.00034 -0.00013 -0.00047 -3.13808 D72 0.00034 -0.00001 -0.00037 -0.00008 -0.00045 -0.00011 D73 -0.00091 -0.00000 -0.00008 0.00002 -0.00005 -0.00096 D74 3.13887 -0.00000 -0.00002 -0.00001 -0.00003 3.13884 D75 -3.13882 -0.00000 -0.00004 -0.00003 -0.00008 -3.13890 D76 0.00095 -0.00000 0.00001 -0.00006 -0.00005 0.00091 D77 0.00013 0.00000 0.00003 0.00002 0.00005 0.00018 D78 3.13974 0.00000 0.00006 -0.00001 0.00005 3.13978 D79 -3.13965 0.00000 -0.00002 0.00005 0.00003 -3.13962 D80 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D81 0.00061 -0.00000 0.00003 -0.00001 0.00003 0.00063 D82 3.13896 0.00000 0.00003 -0.00001 0.00002 3.13898 D83 -3.13900 0.00000 0.00001 0.00003 0.00003 -3.13896 D84 -0.00064 0.00000 0.00000 0.00003 0.00003 -0.00062 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-7.758099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040157 0.073196 -0.103137 2 6 0 -0.173467 0.316844 1.403849 3 6 0 1.186183 0.111971 2.088119 4 6 0 2.289795 0.975261 1.452054 5 7 0 2.122295 1.244057 0.097553 6 6 0 1.059950 0.899237 -0.746404 7 8 0 1.068338 1.235677 -1.912964 8 1 0 2.862159 1.793169 -0.331803 9 8 0 3.262951 1.368984 2.059896 10 7 0 1.159518 0.330567 3.518417 11 6 0 1.605441 -0.634588 4.443375 12 8 0 1.927289 -1.770827 4.162234 13 6 0 1.572758 0.040288 5.771801 14 6 0 1.158589 1.360845 5.583551 15 6 0 0.910010 1.574260 4.128637 16 8 0 0.554272 2.580253 3.548600 17 6 0 1.036762 2.241458 6.648254 18 6 0 1.347045 1.755360 7.925076 19 6 0 1.762428 0.430772 8.113788 20 6 0 1.881370 -0.451166 7.031754 21 1 0 2.204571 -1.478706 7.166169 22 1 0 1.997491 0.084106 9.116031 23 1 0 1.266379 2.415467 8.783974 24 1 0 0.716365 3.266502 6.490234 25 1 0 1.500862 -0.933856 1.967346 26 1 0 -0.523325 1.335138 1.598215 27 1 0 -0.903705 -0.373984 1.836840 28 1 0 0.191829 -0.983647 -0.300652 29 1 0 -0.966608 0.297157 -0.637809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532365 0.000000 3 C 2.511377 1.535854 0.000000 4 C 2.942961 2.550196 1.538768 0.000000 5 N 2.467264 2.799403 2.473919 1.391037 0.000000 6 C 1.518675 2.546387 2.944528 2.520222 1.399907 7 O 2.419834 3.658904 4.157555 3.589307 2.270038 8 H 3.381425 3.795662 3.389888 2.044192 1.016499 9 O 4.155515 3.653268 2.427724 1.213063 2.273213 10 N 3.823757 2.499687 1.447152 2.441928 3.669294 11 C 4.886688 3.648076 2.506065 3.465249 4.762627 12 O 5.046252 4.047251 2.897606 3.875239 5.064502 13 C 6.092411 4.712196 3.704604 4.477558 5.826503 14 C 5.952600 4.509347 3.711939 4.300879 5.571224 15 C 4.589545 3.190531 2.525525 3.070294 4.222359 16 O 4.469213 3.201964 2.936789 3.159675 4.019185 17 C 7.172335 5.715992 5.035064 5.493071 6.714527 18 C 8.319027 6.848918 6.066026 6.587666 7.882421 19 C 8.419919 6.984551 6.061549 6.704720 8.065418 20 C 7.407691 6.040323 5.023936 5.773608 7.142476 21 H 7.764664 6.487172 5.417929 6.219350 7.575324 22 H 9.441673 8.015297 7.074641 7.721149 9.093625 23 H 9.282996 7.806640 7.081455 7.541792 8.806743 24 H 7.364921 5.946729 5.436029 5.754018 6.850788 25 H 2.770522 2.164522 1.098800 2.129006 2.936939 26 H 2.172682 1.094121 2.158370 2.839810 3.042958 27 H 2.170068 1.094519 2.160307 3.488118 3.847058 28 H 1.099885 2.174866 2.809866 3.363148 2.974547 29 H 1.092860 2.190394 3.478432 3.928297 3.313412 6 7 8 9 10 6 C 0.000000 7 O 1.214135 0.000000 8 H 2.054012 2.455334 0.000000 9 O 3.598499 4.540673 2.461867 0.000000 10 N 4.303719 5.507035 4.456723 2.762250 0.000000 11 C 5.439116 6.647512 5.502333 3.527409 1.409226 12 O 5.654755 6.832634 5.811404 4.007771 2.328052 13 C 6.594525 7.793523 6.479901 4.289571 2.309279 14 C 6.347530 7.498102 6.170936 4.104211 2.307867 15 C 4.923836 6.053152 4.873841 3.139771 1.407621 16 O 4.639890 5.648082 4.582943 3.319692 2.329876 17 C 7.515521 8.620153 7.228708 5.173988 3.669121 18 C 8.718367 9.855697 8.394822 6.182258 4.635067 19 C 8.900334 10.082925 8.625169 6.307251 4.635836 20 C 7.937132 9.138623 7.760216 5.471844 3.670928 21 H 8.341078 9.544084 8.207141 5.941677 4.203772 22 H 9.940375 11.127811 9.640026 7.282949 5.665353 23 H 9.652444 10.763625 9.275298 7.091873 5.664303 24 H 7.621740 8.652275 7.301734 5.451015 4.200928 25 H 3.304402 4.466627 3.817837 2.901137 2.030049 26 H 2.862518 3.856380 3.923807 3.814470 2.743775 27 H 3.485712 4.532217 4.856058 4.522026 2.753359 28 H 2.120751 2.879794 3.852576 4.531981 4.153176 29 H 2.116892 2.578341 4.122032 5.129873 4.668591 11 12 13 14 15 11 C 0.000000 12 O 1.213946 0.000000 13 C 1.490383 2.448782 0.000000 14 C 2.341245 3.523976 1.396726 0.000000 15 C 2.337027 3.496512 2.343564 1.491345 0.000000 16 O 3.498682 4.603652 3.525813 2.448097 1.214501 17 C 3.668314 4.803307 2.429117 1.387052 2.609537 18 C 4.230941 5.189379 2.762066 2.381995 3.825800 19 C 3.825123 4.526477 2.381881 2.762564 4.232684 20 C 2.609499 3.158759 1.387173 2.429627 3.670692 21 H 2.912919 3.030816 2.156570 3.414939 4.497009 22 H 4.743832 5.290161 3.371379 3.848667 5.317638 23 H 5.315882 6.270753 3.848186 3.371433 4.744132 24 H 4.494284 5.679842 3.414383 2.156193 2.911755 25 H 2.496241 2.387445 3.927849 4.296479 3.363173 26 H 4.062807 4.714522 4.846547 4.325782 2.917990 27 H 3.627362 3.920862 4.667806 4.615249 3.512485 28 H 4.962453 4.852714 6.311109 6.407426 5.165005 29 H 5.770790 5.974246 6.899091 6.659820 5.279365 16 17 18 19 20 16 O 0.000000 17 C 3.155223 0.000000 18 C 4.523547 1.401014 0.000000 19 C 5.188531 2.439870 1.400960 0.000000 20 C 4.804482 2.847922 2.439731 1.400985 0.000000 21 H 5.682028 3.933400 3.430813 2.177057 1.085525 22 H 6.269762 3.415713 2.152800 1.086243 2.155043 23 H 5.286151 2.155065 1.086257 2.152726 3.415564 24 H 3.024966 1.085514 2.177172 3.430968 3.933388 25 H 3.968041 5.675288 6.538355 6.301537 5.101568 26 H 2.552553 5.362665 6.610902 6.963852 6.204577 27 H 3.712591 5.809961 6.831295 6.867021 5.894890 28 H 5.258278 7.707302 8.746387 8.675838 7.543359 29 H 5.005159 7.802596 8.989012 9.168203 8.215422 21 22 23 24 25 21 H 0.000000 22 H 2.507434 0.000000 23 H 4.319964 2.465772 0.000000 24 H 5.018829 4.320156 2.507593 0.000000 25 H 5.274450 7.237857 7.598642 6.222134 0.000000 26 H 6.808909 8.027275 7.483668 5.403595 3.062992 27 H 6.267658 7.849421 7.794420 6.126323 2.472333 28 H 7.749170 9.647509 9.759051 8.028390 2.619134 29 H 8.608840 10.196503 9.911784 7.903062 3.793499 26 27 28 29 26 H 0.000000 27 H 1.767124 0.000000 28 H 3.081219 2.478055 0.000000 29 H 2.504737 2.564815 1.759577 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.497114 0.474465 -1.284711 2 6 0 -2.001780 0.186146 -1.454979 3 6 0 -1.243404 0.593495 -0.183059 4 6 0 -1.826902 -0.071079 1.076177 5 7 0 -3.190851 -0.339281 1.024274 6 6 0 -4.087655 -0.153778 -0.034533 7 8 0 -5.255080 -0.463958 0.088065 8 1 0 -3.584692 -0.755508 1.863865 9 8 0 -1.171112 -0.314938 2.067133 10 7 0 0.181332 0.348289 -0.248261 11 6 0 1.137717 1.355839 -0.011430 12 8 0 0.884676 2.533673 0.138045 13 6 0 2.456257 0.661117 -0.004083 14 6 0 2.233957 -0.705119 -0.190702 15 6 0 0.765881 -0.929843 -0.326215 16 8 0 0.158390 -1.969369 -0.485443 17 6 0 3.282493 -1.612499 -0.224569 18 6 0 4.578549 -1.105644 -0.062775 19 6 0 4.801412 0.264757 0.124370 20 6 0 3.735428 1.173289 0.156077 21 1 0 3.896406 2.236734 0.302830 22 1 0 5.817978 0.626813 0.248598 23 1 0 5.425812 -1.785185 -0.080804 24 1 0 3.098119 -2.672617 -0.367737 25 1 0 -1.337525 1.678122 -0.034441 26 1 0 -1.835820 -0.878222 -1.646499 27 1 0 -1.602501 0.743720 -2.308009 28 1 0 -3.672219 1.558108 -1.215399 29 1 0 -4.082947 0.114841 -2.134307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553952 0.2139989 0.2018267 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.5799550394 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000214 -0.000026 0.000000 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) = -911.874202502 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004570 0.000009606 0.000027211 2 6 -0.000009837 0.000001178 -0.000019977 3 6 0.000002943 -0.000006100 0.000008091 4 6 0.000022787 -0.000021608 -0.000004195 5 7 -0.000017979 0.000031554 -0.000004760 6 6 0.000023745 -0.000020651 0.000008477 7 8 -0.000004016 -0.000002311 -0.000009719 8 1 0.000000779 -0.000000124 -0.000002098 9 8 -0.000007002 0.000000222 0.000000408 10 7 0.000000687 -0.000022352 -0.000010663 11 6 -0.000024767 0.000026636 0.000027809 12 8 0.000010636 -0.000011590 -0.000006761 13 6 0.000013005 -0.000023192 -0.000023231 14 6 -0.000003204 0.000024533 -0.000032044 15 6 0.000011710 0.000012502 0.000052485 16 8 -0.000005608 0.000004345 -0.000005768 17 6 -0.000005044 -0.000005205 0.000011497 18 6 -0.000003047 0.000004285 -0.000004372 19 6 0.000000516 -0.000005117 -0.000001275 20 6 -0.000000638 0.000001749 0.000007497 21 1 -0.000000228 -0.000004604 -0.000001040 22 1 -0.000000631 -0.000001668 0.000003096 23 1 0.000001218 0.000001711 0.000000801 24 1 0.000000314 0.000005444 -0.000000530 25 1 -0.000000799 0.000002254 -0.000009246 26 1 0.000000751 0.000000466 0.000000773 27 1 0.000000583 -0.000003091 0.000001608 28 1 -0.000002996 -0.000001499 -0.000010668 29 1 -0.000008447 0.000002625 -0.000003406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052485 RMS 0.000013029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031479 RMS 0.000005547 Search for a local minimum. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.00D-07 DEPred=-7.76D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.35D-03 DXMaxT set to 1.88D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00354 0.00439 0.00663 0.01439 Eigenvalues --- 0.01881 0.02172 0.02413 0.02540 0.02642 Eigenvalues --- 0.02655 0.02684 0.02704 0.02773 0.02797 Eigenvalues --- 0.02844 0.02877 0.03005 0.03367 0.03658 Eigenvalues --- 0.04106 0.04253 0.04465 0.04978 0.05525 Eigenvalues --- 0.05979 0.06928 0.07876 0.08735 0.09576 Eigenvalues --- 0.11825 0.15399 0.15810 0.15982 0.15999 Eigenvalues --- 0.16000 0.16005 0.19179 0.20619 0.22002 Eigenvalues --- 0.22317 0.23102 0.23814 0.24497 0.24574 Eigenvalues --- 0.24840 0.24945 0.24991 0.25703 0.26854 Eigenvalues --- 0.27327 0.27830 0.28345 0.29377 0.31347 Eigenvalues --- 0.31796 0.31911 0.32064 0.32148 0.32539 Eigenvalues --- 0.32813 0.33139 0.34039 0.36235 0.43048 Eigenvalues --- 0.44162 0.44986 0.45795 0.47162 0.47921 Eigenvalues --- 0.49618 0.50077 0.52026 0.54102 0.55482 Eigenvalues --- 0.57100 0.58264 0.99173 1.00058 1.00416 Eigenvalues --- 1.03145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.12055065D-08. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.45013 -0.24306 -0.24330 -0.00456 0.03165 RFO-DIIS coefs: 0.02413 -0.00938 -0.00559 0.00000 Iteration 1 RMS(Cart)= 0.00028360 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89575 -0.00001 -0.00002 -0.00001 -0.00004 2.89571 R2 2.86988 0.00000 -0.00001 0.00001 -0.00001 2.86987 R3 2.07848 0.00000 -0.00002 0.00001 -0.00001 2.07848 R4 2.06521 0.00001 0.00003 -0.00001 0.00002 2.06523 R5 2.90234 0.00001 0.00001 0.00002 0.00003 2.90238 R6 2.06759 0.00000 0.00001 -0.00002 -0.00001 2.06758 R7 2.06834 0.00000 0.00002 -0.00001 0.00000 2.06834 R8 2.90785 0.00001 -0.00004 0.00006 0.00001 2.90786 R9 2.73472 0.00002 -0.00009 0.00010 0.00001 2.73473 R10 2.07643 -0.00000 0.00001 -0.00002 -0.00000 2.07643 R11 2.62868 0.00001 -0.00005 0.00004 -0.00000 2.62867 R12 2.29236 -0.00001 -0.00000 -0.00000 -0.00001 2.29235 R13 2.64544 -0.00000 0.00002 -0.00002 -0.00000 2.64544 R14 1.92090 0.00000 -0.00000 0.00000 -0.00000 1.92090 R15 2.29438 0.00001 -0.00000 0.00001 0.00001 2.29439 R16 2.66305 -0.00000 -0.00011 0.00004 -0.00007 2.66298 R17 2.66002 0.00003 -0.00009 0.00012 0.00002 2.66004 R18 2.29403 0.00002 0.00002 0.00001 0.00003 2.29406 R19 2.81642 -0.00002 0.00007 -0.00010 -0.00003 2.81639 R20 2.63943 0.00002 -0.00005 0.00006 0.00001 2.63944 R21 2.62138 0.00001 -0.00000 0.00001 0.00001 2.62138 R22 2.81823 -0.00002 0.00008 -0.00011 -0.00004 2.81820 R23 2.62115 0.00001 0.00000 0.00001 0.00001 2.62116 R24 2.29507 0.00001 0.00001 0.00001 0.00002 2.29509 R25 2.64753 -0.00000 0.00001 -0.00001 0.00000 2.64753 R26 2.05132 0.00001 0.00000 0.00000 0.00000 2.05133 R27 2.64743 0.00001 0.00002 -0.00000 0.00001 2.64745 R28 2.05273 0.00000 0.00001 -0.00001 -0.00000 2.05273 R29 2.64748 0.00000 0.00001 -0.00001 0.00001 2.64749 R30 2.05270 0.00000 0.00001 -0.00001 0.00000 2.05270 R31 2.05135 0.00000 -0.00000 -0.00000 -0.00000 2.05134 A1 1.97479 0.00000 0.00008 0.00001 0.00009 1.97487 A2 1.92595 0.00001 0.00007 0.00002 0.00010 1.92604 A3 1.95498 -0.00000 -0.00010 0.00005 -0.00005 1.95493 A4 1.86898 -0.00001 -0.00001 -0.00002 -0.00002 1.86896 A5 1.87066 -0.00000 0.00001 -0.00005 -0.00004 1.87062 A6 1.86278 -0.00000 -0.00006 -0.00002 -0.00008 1.86270 A7 1.91763 -0.00000 0.00005 0.00001 0.00005 1.91769 A8 1.92891 0.00000 -0.00001 0.00001 -0.00000 1.92890 A9 1.92488 0.00000 0.00001 -0.00001 0.00000 1.92488 A10 1.90507 -0.00000 -0.00002 -0.00002 -0.00003 1.90503 A11 1.90730 -0.00000 -0.00002 -0.00001 -0.00003 1.90727 A12 1.87949 0.00000 -0.00000 0.00002 0.00001 1.87950 A13 1.95619 -0.00000 0.00001 -0.00002 -0.00001 1.95617 A14 1.98655 -0.00000 -0.00007 0.00006 -0.00000 1.98655 A15 1.90871 -0.00000 0.00004 -0.00009 -0.00005 1.90866 A16 1.91454 0.00000 -0.00003 0.00007 0.00005 1.91459 A17 1.85787 -0.00000 0.00009 -0.00010 -0.00001 1.85786 A18 1.83142 0.00000 -0.00003 0.00006 0.00003 1.83145 A19 2.00926 0.00000 -0.00002 0.00002 -0.00001 2.00925 A20 2.15356 -0.00000 0.00003 -0.00004 -0.00001 2.15355 A21 2.11976 0.00000 0.00000 0.00002 0.00002 2.11978 A22 2.25340 -0.00001 0.00003 -0.00001 0.00001 2.25341 A23 2.01311 0.00000 0.00008 -0.00002 0.00006 2.01317 A24 2.01614 0.00000 -0.00009 0.00004 -0.00005 2.01609 A25 2.01344 0.00000 0.00005 0.00001 0.00005 2.01350 A26 2.16845 -0.00001 -0.00001 -0.00004 -0.00005 2.16840 A27 2.10104 0.00001 -0.00004 0.00003 -0.00000 2.10104 A28 2.14056 -0.00000 0.00014 -0.00009 0.00006 2.14061 A29 2.17146 0.00001 -0.00016 0.00013 -0.00003 2.17143 A30 1.95700 -0.00001 0.00002 -0.00004 -0.00002 1.95698 A31 2.18087 -0.00001 0.00003 -0.00003 0.00000 2.18087 A32 1.84208 0.00001 0.00001 0.00001 0.00002 1.84210 A33 2.26020 -0.00000 -0.00004 0.00002 -0.00002 2.26018 A34 1.89072 0.00000 -0.00002 0.00002 0.00001 1.89073 A35 2.27088 -0.00000 -0.00003 0.00001 -0.00002 2.27086 A36 2.12158 -0.00000 0.00004 -0.00003 0.00001 2.12159 A37 1.89253 -0.00000 -0.00004 0.00001 -0.00003 1.89250 A38 2.12098 -0.00000 0.00001 -0.00002 -0.00001 2.12098 A39 2.26967 0.00001 0.00002 0.00001 0.00003 2.26970 A40 1.84101 0.00000 0.00002 -0.00000 0.00002 1.84103 A41 2.18552 -0.00001 -0.00006 0.00002 -0.00003 2.18549 A42 2.25658 0.00000 0.00003 -0.00002 0.00001 2.25660 A43 2.04860 0.00000 -0.00003 0.00003 -0.00001 2.04859 A44 2.11029 -0.00000 0.00002 -0.00001 0.00001 2.11029 A45 2.12430 -0.00000 0.00001 -0.00002 -0.00000 2.12429 A46 2.11352 0.00000 0.00001 -0.00001 0.00001 2.11353 A47 2.08669 -0.00000 0.00001 -0.00001 0.00000 2.08670 A48 2.08297 -0.00000 -0.00003 0.00001 -0.00001 2.08296 A49 2.11336 0.00000 0.00001 -0.00001 0.00000 2.11336 A50 2.08311 -0.00000 -0.00003 0.00001 -0.00002 2.08309 A51 2.08672 -0.00000 0.00002 -0.00001 0.00002 2.08674 A52 2.04833 0.00000 -0.00004 0.00003 -0.00001 2.04832 A53 2.11072 -0.00000 0.00003 -0.00004 -0.00000 2.11071 A54 2.12413 0.00000 0.00001 0.00000 0.00001 2.12415 D1 -0.93481 0.00000 0.00033 -0.00002 0.00031 -0.93451 D2 1.16856 0.00000 0.00033 -0.00004 0.00030 1.16885 D3 -3.03839 0.00000 0.00032 -0.00001 0.00031 -3.03808 D4 1.15880 0.00000 0.00043 -0.00002 0.00040 1.15920 D5 -3.02101 0.00000 0.00043 -0.00004 0.00039 -3.02062 D6 -0.94478 0.00000 0.00042 -0.00001 0.00040 -0.94437 D7 -3.05169 -0.00000 0.00033 -0.00000 0.00033 -3.05135 D8 -0.94831 -0.00000 0.00034 -0.00002 0.00032 -0.94799 D9 1.12792 0.00000 0.00033 0.00001 0.00033 1.12825 D10 0.48669 -0.00000 -0.00071 -0.00006 -0.00077 0.48592 D11 -2.67908 0.00000 -0.00061 -0.00002 -0.00063 -2.67970 D12 -1.63920 -0.00001 -0.00085 -0.00008 -0.00093 -1.64013 D13 1.47821 -0.00000 -0.00075 -0.00004 -0.00078 1.47743 D14 2.65047 -0.00000 -0.00078 -0.00003 -0.00080 2.64966 D15 -0.51530 0.00000 -0.00068 0.00001 -0.00066 -0.51596 D16 0.94920 -0.00000 0.00004 -0.00004 -0.00000 0.94920 D17 3.13463 0.00000 -0.00005 0.00010 0.00005 3.13468 D18 -1.10685 0.00000 -0.00010 0.00015 0.00006 -1.10679 D19 -1.16853 -0.00000 0.00003 -0.00004 -0.00001 -1.16854 D20 1.01691 0.00000 -0.00005 0.00009 0.00004 1.01695 D21 3.05861 0.00000 -0.00010 0.00015 0.00005 3.05866 D22 3.06337 -0.00000 0.00006 -0.00005 0.00001 3.06339 D23 -1.03438 0.00000 -0.00003 0.00009 0.00006 -1.03431 D24 1.00733 0.00000 -0.00008 0.00015 0.00007 1.00740 D25 -0.52548 0.00000 0.00002 0.00016 0.00017 -0.52530 D26 2.65324 -0.00000 0.00002 0.00006 0.00008 2.65332 D27 -2.74999 0.00001 0.00012 0.00003 0.00015 -2.74984 D28 0.42872 -0.00000 0.00012 -0.00006 0.00006 0.42878 D29 1.56062 -0.00000 0.00012 -0.00003 0.00010 1.56072 D30 -1.54385 -0.00001 0.00012 -0.00012 0.00001 -1.54385 D31 2.18837 -0.00000 -0.00038 0.00003 -0.00035 2.18802 D32 -1.14764 -0.00000 -0.00038 0.00009 -0.00029 -1.14793 D33 -1.88738 -0.00000 -0.00045 0.00012 -0.00033 -1.88771 D34 1.05980 -0.00000 -0.00045 0.00018 -0.00027 1.05952 D35 0.10227 0.00000 -0.00037 0.00007 -0.00031 0.10197 D36 3.04945 0.00000 -0.00037 0.00012 -0.00025 3.04920 D37 0.06466 -0.00001 -0.00049 -0.00026 -0.00075 0.06391 D38 -3.11420 -0.00000 0.00030 -0.00010 0.00020 -3.11400 D39 -3.11327 -0.00000 -0.00049 -0.00017 -0.00066 -3.11393 D40 -0.00894 0.00000 0.00030 -0.00001 0.00029 -0.00865 D41 -0.04228 0.00001 0.00086 0.00021 0.00107 -0.04121 D42 3.12248 0.00001 0.00076 0.00017 0.00093 3.12342 D43 3.13663 0.00000 0.00006 0.00006 0.00012 3.13675 D44 0.01821 -0.00000 -0.00003 0.00002 -0.00002 0.01819 D45 -0.13100 0.00000 0.00009 0.00011 0.00020 -0.13080 D46 3.01960 0.00000 -0.00006 0.00010 0.00005 3.01965 D47 -3.09968 0.00000 0.00012 0.00004 0.00016 -3.09953 D48 0.05092 -0.00000 -0.00003 0.00003 0.00000 0.05092 D49 -3.01487 -0.00000 0.00011 -0.00013 -0.00002 -3.01490 D50 0.13858 0.00000 0.00023 -0.00011 0.00012 0.13870 D51 -0.04981 -0.00000 0.00012 -0.00009 0.00004 -0.04977 D52 3.10364 0.00000 0.00025 -0.00007 0.00018 3.10383 D53 -0.03107 0.00000 -0.00008 0.00004 -0.00004 -0.03111 D54 3.11500 -0.00000 -0.00019 0.00001 -0.00018 3.11482 D55 3.12009 -0.00000 -0.00024 0.00003 -0.00021 3.11988 D56 -0.01703 -0.00000 -0.00034 0.00000 -0.00034 -0.01737 D57 0.00181 -0.00000 0.00016 -0.00010 0.00006 0.00187 D58 -3.13770 -0.00000 -0.00008 -0.00006 -0.00013 -3.13784 D59 3.13938 0.00000 0.00025 -0.00007 0.00018 3.13956 D60 -0.00013 -0.00000 0.00002 -0.00003 -0.00001 -0.00014 D61 3.13594 0.00000 0.00008 0.00006 0.00013 3.13608 D62 -0.00243 0.00000 0.00005 0.00003 0.00008 -0.00235 D63 -0.00066 0.00000 -0.00004 0.00002 -0.00002 -0.00068 D64 -3.13904 -0.00000 -0.00007 -0.00000 -0.00007 -3.13911 D65 0.02817 0.00000 -0.00018 0.00012 -0.00006 0.02811 D66 -3.12594 -0.00000 -0.00031 0.00009 -0.00021 -3.12616 D67 -3.11575 0.00000 0.00009 0.00007 0.00016 -3.11559 D68 0.01333 -0.00000 -0.00004 0.00005 0.00000 0.01333 D69 0.00094 0.00000 0.00003 0.00002 0.00005 0.00098 D70 3.13890 -0.00000 0.00000 0.00001 0.00001 3.13891 D71 -3.13808 -0.00000 -0.00026 0.00007 -0.00020 -3.13827 D72 -0.00011 -0.00000 -0.00029 0.00006 -0.00024 -0.00034 D73 -0.00096 -0.00000 -0.00005 0.00000 -0.00005 -0.00101 D74 3.13884 -0.00000 -0.00004 -0.00001 -0.00005 3.13879 D75 -3.13890 0.00000 -0.00003 0.00001 -0.00001 -3.13891 D76 0.00091 0.00000 -0.00001 0.00000 -0.00001 0.00090 D77 0.00018 0.00000 0.00003 -0.00001 0.00003 0.00021 D78 3.13978 0.00000 0.00004 0.00001 0.00005 3.13984 D79 -3.13962 0.00000 0.00002 -0.00000 0.00002 -3.13960 D80 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00003 D81 0.00063 -0.00000 0.00001 -0.00000 0.00001 0.00064 D82 3.13898 0.00000 0.00004 0.00002 0.00006 3.13904 D83 -3.13896 -0.00000 0.00000 -0.00002 -0.00002 -3.13898 D84 -0.00062 0.00000 0.00003 0.00001 0.00004 -0.00058 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-3.037152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5187 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0999 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5388 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4472 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.391 -DE/DX = 0.0 ! ! R12 R(4,9) 1.2131 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3999 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0165 -DE/DX = 0.0 ! ! R15 R(6,7) 1.2141 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4092 -DE/DX = 0.0 ! ! R17 R(10,15) 1.4076 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2139 -DE/DX = 0.0 ! ! R19 R(11,13) 1.4904 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3967 -DE/DX = 0.0 ! ! R21 R(13,20) 1.3872 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4913 -DE/DX = 0.0 ! ! R23 R(14,17) 1.3871 -DE/DX = 0.0 ! ! R24 R(15,16) 1.2145 -DE/DX = 0.0 ! ! R25 R(17,18) 1.401 -DE/DX = 0.0 ! ! R26 R(17,24) 1.0855 -DE/DX = 0.0 ! ! R27 R(18,19) 1.401 -DE/DX = 0.0 ! ! R28 R(18,23) 1.0863 -DE/DX = 0.0 ! ! R29 R(19,20) 1.401 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0862 -DE/DX = 0.0 ! ! R31 R(20,21) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1469 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.3487 -DE/DX = 0.0 ! ! A3 A(2,1,29) 112.0122 -DE/DX = 0.0 ! ! A4 A(6,1,28) 107.0848 -DE/DX = 0.0 ! ! A5 A(6,1,29) 107.1809 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.7297 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8724 -DE/DX = 0.0 ! ! A8 A(1,2,26) 110.5181 -DE/DX = 0.0 ! ! A9 A(1,2,27) 110.2876 -DE/DX = 0.0 ! ! A10 A(3,2,26) 109.1522 -DE/DX = 0.0 ! ! A11 A(3,2,27) 109.2802 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.6868 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0812 -DE/DX = 0.0 ! ! A14 A(2,3,10) 113.821 -DE/DX = 0.0 ! ! A15 A(2,3,25) 109.3611 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.6952 -DE/DX = 0.0 ! ! A17 A(4,3,25) 106.4483 -DE/DX = 0.0 ! ! A18 A(10,3,25) 104.9324 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.1222 -DE/DX = 0.0 ! ! A20 A(3,4,9) 123.3896 -DE/DX = 0.0 ! ! A21 A(5,4,9) 121.4532 -DE/DX = 0.0 ! ! A22 A(4,5,6) 129.1102 -DE/DX = 0.0 ! ! A23 A(4,5,8) 115.3429 -DE/DX = 0.0 ! ! A24 A(6,5,8) 115.516 -DE/DX = 0.0 ! ! A25 A(1,6,5) 115.3619 -DE/DX = 0.0 ! ! A26 A(1,6,7) 124.2428 -DE/DX = 0.0 ! ! A27 A(5,6,7) 120.3809 -DE/DX = 0.0 ! ! A28 A(3,10,11) 122.6449 -DE/DX = 0.0 ! ! A29 A(3,10,15) 124.4155 -DE/DX = 0.0 ! ! A30 A(11,10,15) 112.1278 -DE/DX = 0.0 ! ! A31 A(10,11,12) 124.9547 -DE/DX = 0.0 ! ! A32 A(10,11,13) 105.5432 -DE/DX = 0.0 ! ! A33 A(12,11,13) 129.4997 -DE/DX = 0.0 ! ! A34 A(11,13,14) 108.3304 -DE/DX = 0.0 ! ! A35 A(11,13,20) 130.1117 -DE/DX = 0.0 ! ! A36 A(14,13,20) 121.5574 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.434 -DE/DX = 0.0 ! ! A38 A(13,14,17) 121.5233 -DE/DX = 0.0 ! ! A39 A(15,14,17) 130.0425 -DE/DX = 0.0 ! ! A40 A(10,15,14) 105.4822 -DE/DX = 0.0 ! ! A41 A(10,15,16) 125.221 -DE/DX = 0.0 ! ! A42 A(14,15,16) 129.2927 -DE/DX = 0.0 ! ! A43 A(14,17,18) 117.3759 -DE/DX = 0.0 ! ! A44 A(14,17,24) 120.9105 -DE/DX = 0.0 ! ! A45 A(18,17,24) 121.7133 -DE/DX = 0.0 ! ! A46 A(17,18,19) 121.096 -DE/DX = 0.0 ! ! A47 A(17,18,23) 119.5586 -DE/DX = 0.0 ! ! A48 A(19,18,23) 119.3453 -DE/DX = 0.0 ! ! A49 A(18,19,20) 121.0865 -DE/DX = 0.0 ! ! A50 A(18,19,22) 119.3532 -DE/DX = 0.0 ! ! A51 A(20,19,22) 119.5601 -DE/DX = 0.0 ! ! A52 A(13,20,19) 117.3607 -DE/DX = 0.0 ! ! A53 A(13,20,21) 120.9352 -DE/DX = 0.0 ! ! A54 A(19,20,21) 121.7039 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.5608 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 66.9534 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -174.087 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 66.3945 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -173.0912 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) -54.1316 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -174.8487 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) -54.3344 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 64.6252 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 27.8854 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -153.4999 -DE/DX = 0.0 ! ! D12 D(28,1,6,5) -93.9194 -DE/DX = 0.0 ! ! D13 D(28,1,6,7) 84.6953 -DE/DX = 0.0 ! ! D14 D(29,1,6,5) 151.8607 -DE/DX = 0.0 ! ! D15 D(29,1,6,7) -29.5246 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 54.385 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 179.6011 -DE/DX = 0.0 ! ! D18 D(1,2,3,25) -63.4178 -DE/DX = 0.0 ! ! D19 D(26,2,3,4) -66.9517 -DE/DX = 0.0 ! ! D20 D(26,2,3,10) 58.2644 -DE/DX = 0.0 ! ! D21 D(26,2,3,25) 175.2455 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) 175.5183 -DE/DX = 0.0 ! ! D23 D(27,2,3,10) -59.2656 -DE/DX = 0.0 ! ! D24 D(27,2,3,25) 57.7155 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -30.1075 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) 152.0193 -DE/DX = 0.0 ! ! D27 D(10,3,4,5) -157.5631 -DE/DX = 0.0 ! ! D28 D(10,3,4,9) 24.5637 -DE/DX = 0.0 ! ! D29 D(25,3,4,5) 89.417 -DE/DX = 0.0 ! ! D30 D(25,3,4,9) -88.4562 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 125.3845 -DE/DX = 0.0 ! ! D32 D(2,3,10,15) -65.7548 -DE/DX = 0.0 ! ! D33 D(4,3,10,11) -108.1389 -DE/DX = 0.0 ! ! D34 D(4,3,10,15) 60.7218 -DE/DX = 0.0 ! ! D35 D(25,3,10,11) 5.8599 -DE/DX = 0.0 ! ! D36 D(25,3,10,15) 174.7206 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 3.7046 -DE/DX = 0.0 ! ! D38 D(3,4,5,8) -178.4307 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) -178.377 -DE/DX = 0.0 ! ! D40 D(9,4,5,8) -0.5123 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -2.4224 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 178.905 -DE/DX = 0.0 ! ! D43 D(8,5,6,1) 179.7159 -DE/DX = 0.0 ! ! D44 D(8,5,6,7) 1.0433 -DE/DX = 0.0 ! ! D45 D(3,10,11,12) -7.5057 -DE/DX = 0.0 ! ! D46 D(3,10,11,13) 173.0102 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) -177.5987 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) 2.9173 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) -172.7396 -DE/DX = 0.0 ! ! D50 D(3,10,15,16) 7.9399 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -2.8537 -DE/DX = 0.0 ! ! D52 D(11,10,15,16) 177.8257 -DE/DX = 0.0 ! ! D53 D(10,11,13,14) -1.7802 -DE/DX = 0.0 ! ! D54 D(10,11,13,20) 178.4762 -DE/DX = 0.0 ! ! D55 D(12,11,13,14) 178.7678 -DE/DX = 0.0 ! ! D56 D(12,11,13,20) -0.9758 -DE/DX = 0.0 ! ! D57 D(11,13,14,15) 0.1034 -DE/DX = 0.0 ! ! D58 D(11,13,14,17) -179.7772 -DE/DX = 0.0 ! ! D59 D(20,13,14,15) 179.8734 -DE/DX = 0.0 ! ! D60 D(20,13,14,17) -0.0073 -DE/DX = 0.0 ! ! D61 D(11,13,20,19) 179.6764 -DE/DX = 0.0 ! ! D62 D(11,13,20,21) -0.1393 -DE/DX = 0.0 ! ! D63 D(14,13,20,19) -0.0381 -DE/DX = 0.0 ! ! D64 D(14,13,20,21) -179.8537 -DE/DX = 0.0 ! ! D65 D(13,14,15,10) 1.6138 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -179.1034 -DE/DX = 0.0 ! ! D67 D(17,14,15,10) -178.519 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7637 -DE/DX = 0.0 ! ! D69 D(13,14,17,18) 0.0536 -DE/DX = 0.0 ! ! D70 D(13,14,17,24) 179.8459 -DE/DX = 0.0 ! ! D71 D(15,14,17,18) -179.7985 -DE/DX = 0.0 ! ! D72 D(15,14,17,24) -0.0063 -DE/DX = 0.0 ! ! D73 D(14,17,18,19) -0.055 -DE/DX = 0.0 ! ! D74 D(14,17,18,23) 179.8424 -DE/DX = 0.0 ! ! D75 D(24,17,18,19) -179.8454 -DE/DX = 0.0 ! ! D76 D(24,17,18,23) 0.0519 -DE/DX = 0.0 ! ! D77 D(17,18,19,20) 0.0105 -DE/DX = 0.0 ! ! D78 D(17,18,19,22) 179.8963 -DE/DX = 0.0 ! ! D79 D(23,18,19,20) -179.8871 -DE/DX = 0.0 ! ! D80 D(23,18,19,22) -0.0013 -DE/DX = 0.0 ! ! D81 D(18,19,20,13) 0.0363 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) 179.8504 -DE/DX = 0.0 ! ! D83 D(22,19,20,13) -179.8494 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -0.0352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040157 0.073196 -0.103137 2 6 0 -0.173467 0.316844 1.403849 3 6 0 1.186183 0.111971 2.088119 4 6 0 2.289795 0.975261 1.452054 5 7 0 2.122295 1.244057 0.097553 6 6 0 1.059950 0.899237 -0.746404 7 8 0 1.068338 1.235677 -1.912964 8 1 0 2.862159 1.793169 -0.331803 9 8 0 3.262951 1.368984 2.059896 10 7 0 1.159518 0.330567 3.518417 11 6 0 1.605441 -0.634588 4.443375 12 8 0 1.927289 -1.770827 4.162234 13 6 0 1.572758 0.040288 5.771801 14 6 0 1.158589 1.360845 5.583551 15 6 0 0.910010 1.574260 4.128637 16 8 0 0.554272 2.580253 3.548600 17 6 0 1.036762 2.241458 6.648254 18 6 0 1.347045 1.755360 7.925076 19 6 0 1.762428 0.430772 8.113788 20 6 0 1.881370 -0.451166 7.031754 21 1 0 2.204571 -1.478706 7.166169 22 1 0 1.997491 0.084106 9.116031 23 1 0 1.266379 2.415467 8.783974 24 1 0 0.716365 3.266502 6.490234 25 1 0 1.500862 -0.933856 1.967346 26 1 0 -0.523325 1.335138 1.598215 27 1 0 -0.903705 -0.373984 1.836840 28 1 0 0.191829 -0.983647 -0.300652 29 1 0 -0.966608 0.297157 -0.637809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532365 0.000000 3 C 2.511377 1.535854 0.000000 4 C 2.942961 2.550196 1.538768 0.000000 5 N 2.467264 2.799403 2.473919 1.391037 0.000000 6 C 1.518675 2.546387 2.944528 2.520222 1.399907 7 O 2.419834 3.658904 4.157555 3.589307 2.270038 8 H 3.381425 3.795662 3.389888 2.044192 1.016499 9 O 4.155515 3.653268 2.427724 1.213063 2.273213 10 N 3.823757 2.499687 1.447152 2.441928 3.669294 11 C 4.886688 3.648076 2.506065 3.465249 4.762627 12 O 5.046252 4.047251 2.897606 3.875239 5.064502 13 C 6.092411 4.712196 3.704604 4.477558 5.826503 14 C 5.952600 4.509347 3.711939 4.300879 5.571224 15 C 4.589545 3.190531 2.525525 3.070294 4.222359 16 O 4.469213 3.201964 2.936789 3.159675 4.019185 17 C 7.172335 5.715992 5.035064 5.493071 6.714527 18 C 8.319027 6.848918 6.066026 6.587666 7.882421 19 C 8.419919 6.984551 6.061549 6.704720 8.065418 20 C 7.407691 6.040323 5.023936 5.773608 7.142476 21 H 7.764664 6.487172 5.417929 6.219350 7.575324 22 H 9.441673 8.015297 7.074641 7.721149 9.093625 23 H 9.282996 7.806640 7.081455 7.541792 8.806743 24 H 7.364921 5.946729 5.436029 5.754018 6.850788 25 H 2.770522 2.164522 1.098800 2.129006 2.936939 26 H 2.172682 1.094121 2.158370 2.839810 3.042958 27 H 2.170068 1.094519 2.160307 3.488118 3.847058 28 H 1.099885 2.174866 2.809866 3.363148 2.974547 29 H 1.092860 2.190394 3.478432 3.928297 3.313412 6 7 8 9 10 6 C 0.000000 7 O 1.214135 0.000000 8 H 2.054012 2.455334 0.000000 9 O 3.598499 4.540673 2.461867 0.000000 10 N 4.303719 5.507035 4.456723 2.762250 0.000000 11 C 5.439116 6.647512 5.502333 3.527409 1.409226 12 O 5.654755 6.832634 5.811404 4.007771 2.328052 13 C 6.594525 7.793523 6.479901 4.289571 2.309279 14 C 6.347530 7.498102 6.170936 4.104211 2.307867 15 C 4.923836 6.053152 4.873841 3.139771 1.407621 16 O 4.639890 5.648082 4.582943 3.319692 2.329876 17 C 7.515521 8.620153 7.228708 5.173988 3.669121 18 C 8.718367 9.855697 8.394822 6.182258 4.635067 19 C 8.900334 10.082925 8.625169 6.307251 4.635836 20 C 7.937132 9.138623 7.760216 5.471844 3.670928 21 H 8.341078 9.544084 8.207141 5.941677 4.203772 22 H 9.940375 11.127811 9.640026 7.282949 5.665353 23 H 9.652444 10.763625 9.275298 7.091873 5.664303 24 H 7.621740 8.652275 7.301734 5.451015 4.200928 25 H 3.304402 4.466627 3.817837 2.901137 2.030049 26 H 2.862518 3.856380 3.923807 3.814470 2.743775 27 H 3.485712 4.532217 4.856058 4.522026 2.753359 28 H 2.120751 2.879794 3.852576 4.531981 4.153176 29 H 2.116892 2.578341 4.122032 5.129873 4.668591 11 12 13 14 15 11 C 0.000000 12 O 1.213946 0.000000 13 C 1.490383 2.448782 0.000000 14 C 2.341245 3.523976 1.396726 0.000000 15 C 2.337027 3.496512 2.343564 1.491345 0.000000 16 O 3.498682 4.603652 3.525813 2.448097 1.214501 17 C 3.668314 4.803307 2.429117 1.387052 2.609537 18 C 4.230941 5.189379 2.762066 2.381995 3.825800 19 C 3.825123 4.526477 2.381881 2.762564 4.232684 20 C 2.609499 3.158759 1.387173 2.429627 3.670692 21 H 2.912919 3.030816 2.156570 3.414939 4.497009 22 H 4.743832 5.290161 3.371379 3.848667 5.317638 23 H 5.315882 6.270753 3.848186 3.371433 4.744132 24 H 4.494284 5.679842 3.414383 2.156193 2.911755 25 H 2.496241 2.387445 3.927849 4.296479 3.363173 26 H 4.062807 4.714522 4.846547 4.325782 2.917990 27 H 3.627362 3.920862 4.667806 4.615249 3.512485 28 H 4.962453 4.852714 6.311109 6.407426 5.165005 29 H 5.770790 5.974246 6.899091 6.659820 5.279365 16 17 18 19 20 16 O 0.000000 17 C 3.155223 0.000000 18 C 4.523547 1.401014 0.000000 19 C 5.188531 2.439870 1.400960 0.000000 20 C 4.804482 2.847922 2.439731 1.400985 0.000000 21 H 5.682028 3.933400 3.430813 2.177057 1.085525 22 H 6.269762 3.415713 2.152800 1.086243 2.155043 23 H 5.286151 2.155065 1.086257 2.152726 3.415564 24 H 3.024966 1.085514 2.177172 3.430968 3.933388 25 H 3.968041 5.675288 6.538355 6.301537 5.101568 26 H 2.552553 5.362665 6.610902 6.963852 6.204577 27 H 3.712591 5.809961 6.831295 6.867021 5.894890 28 H 5.258278 7.707302 8.746387 8.675838 7.543359 29 H 5.005159 7.802596 8.989012 9.168203 8.215422 21 22 23 24 25 21 H 0.000000 22 H 2.507434 0.000000 23 H 4.319964 2.465772 0.000000 24 H 5.018829 4.320156 2.507593 0.000000 25 H 5.274450 7.237857 7.598642 6.222134 0.000000 26 H 6.808909 8.027275 7.483668 5.403595 3.062992 27 H 6.267658 7.849421 7.794420 6.126323 2.472333 28 H 7.749170 9.647509 9.759051 8.028390 2.619134 29 H 8.608840 10.196503 9.911784 7.903062 3.793499 26 27 28 29 26 H 0.000000 27 H 1.767124 0.000000 28 H 3.081219 2.478055 0.000000 29 H 2.504737 2.564815 1.759577 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.497114 0.474465 -1.284711 2 6 0 -2.001780 0.186146 -1.454979 3 6 0 -1.243404 0.593495 -0.183059 4 6 0 -1.826902 -0.071079 1.076177 5 7 0 -3.190851 -0.339281 1.024274 6 6 0 -4.087655 -0.153778 -0.034533 7 8 0 -5.255080 -0.463958 0.088065 8 1 0 -3.584692 -0.755508 1.863865 9 8 0 -1.171112 -0.314938 2.067133 10 7 0 0.181332 0.348289 -0.248261 11 6 0 1.137717 1.355839 -0.011430 12 8 0 0.884676 2.533673 0.138045 13 6 0 2.456257 0.661117 -0.004083 14 6 0 2.233957 -0.705119 -0.190702 15 6 0 0.765881 -0.929843 -0.326215 16 8 0 0.158390 -1.969369 -0.485443 17 6 0 3.282493 -1.612499 -0.224569 18 6 0 4.578549 -1.105644 -0.062775 19 6 0 4.801412 0.264757 0.124370 20 6 0 3.735428 1.173289 0.156077 21 1 0 3.896406 2.236734 0.302830 22 1 0 5.817978 0.626813 0.248598 23 1 0 5.425812 -1.785185 -0.080804 24 1 0 3.098119 -2.672617 -0.367737 25 1 0 -1.337525 1.678122 -0.034441 26 1 0 -1.835820 -0.878222 -1.646499 27 1 0 -1.602501 0.743720 -2.308009 28 1 0 -3.672219 1.558108 -1.215399 29 1 0 -4.082947 0.114841 -2.134307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553952 0.2139989 0.2018267 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15713 -19.15581 -19.14645 -19.14281 -14.39565 Alpha occ. eigenvalues -- -14.39312 -10.32072 -10.32024 -10.31897 -10.31705 Alpha occ. eigenvalues -- -10.26153 -10.22507 -10.22470 -10.22446 -10.22391 Alpha occ. eigenvalues -- -10.22366 -10.22316 -10.21827 -10.21526 -1.08232 Alpha occ. eigenvalues -- -1.07089 -1.06054 -1.05465 -0.97202 -0.94318 Alpha occ. eigenvalues -- -0.89098 -0.83670 -0.79644 -0.78129 -0.74599 Alpha occ. eigenvalues -- -0.68066 -0.67314 -0.66201 -0.63662 -0.62404 Alpha occ. eigenvalues -- -0.59530 -0.56791 -0.53441 -0.52057 -0.51186 Alpha occ. eigenvalues -- -0.49270 -0.48538 -0.46992 -0.46709 -0.46521 Alpha occ. eigenvalues -- -0.46075 -0.45493 -0.44600 -0.44369 -0.43985 Alpha occ. eigenvalues -- -0.43265 -0.40536 -0.40305 -0.39647 -0.39371 Alpha occ. eigenvalues -- -0.38373 -0.37906 -0.37262 -0.36731 -0.29772 Alpha occ. eigenvalues -- -0.29562 -0.29157 -0.28815 -0.28239 -0.27636 Alpha occ. eigenvalues -- -0.27590 -0.26535 Alpha virt. eigenvalues -- -0.08743 -0.04622 -0.03211 0.02233 0.02533 Alpha virt. eigenvalues -- 0.06336 0.08072 0.08339 0.10516 0.12248 Alpha virt. eigenvalues -- 0.12789 0.13495 0.14550 0.15214 0.15891 Alpha virt. eigenvalues -- 0.16026 0.16761 0.17097 0.17806 0.21011 Alpha virt. eigenvalues -- 0.22129 0.22359 0.22764 0.23144 0.24344 Alpha virt. eigenvalues -- 0.24855 0.27988 0.29835 0.30599 0.31508 Alpha virt. eigenvalues -- 0.31964 0.35146 0.35844 0.38086 0.40187 Alpha virt. eigenvalues -- 0.40928 0.47098 0.48657 0.48996 0.49943 Alpha virt. eigenvalues -- 0.50255 0.51337 0.51665 0.52333 0.53830 Alpha virt. eigenvalues -- 0.54811 0.55376 0.55578 0.57134 0.57257 Alpha virt. eigenvalues -- 0.58355 0.58827 0.59090 0.60738 0.61925 Alpha virt. eigenvalues -- 0.62250 0.63443 0.64177 0.64537 0.66676 Alpha virt. eigenvalues -- 0.67509 0.67846 0.68643 0.69487 0.72154 Alpha virt. eigenvalues -- 0.72670 0.73184 0.73782 0.77765 0.79612 Alpha virt. eigenvalues -- 0.80014 0.80620 0.80703 0.81298 0.81735 Alpha virt. eigenvalues -- 0.82686 0.83252 0.84913 0.85667 0.86173 Alpha virt. eigenvalues -- 0.86826 0.87474 0.88497 0.89761 0.90740 Alpha virt. eigenvalues -- 0.91685 0.92383 0.94164 0.94855 0.96759 Alpha virt. eigenvalues -- 0.98023 1.00325 1.00850 1.02580 1.03277 Alpha virt. eigenvalues -- 1.05401 1.07069 1.07739 1.09219 1.10229 Alpha virt. eigenvalues -- 1.11487 1.11704 1.13155 1.16553 1.17936 Alpha virt. eigenvalues -- 1.18944 1.20806 1.22600 1.25813 1.26346 Alpha virt. eigenvalues -- 1.28479 1.30702 1.31821 1.32328 1.37034 Alpha virt. eigenvalues -- 1.37551 1.38226 1.39364 1.40215 1.41111 Alpha virt. eigenvalues -- 1.42110 1.42973 1.45104 1.46064 1.46514 Alpha virt. eigenvalues -- 1.49403 1.51890 1.52557 1.58360 1.62333 Alpha virt. eigenvalues -- 1.64558 1.65908 1.70265 1.71268 1.72056 Alpha virt. eigenvalues -- 1.72760 1.73964 1.74540 1.75180 1.77019 Alpha virt. eigenvalues -- 1.77973 1.79346 1.79567 1.80487 1.81370 Alpha virt. eigenvalues -- 1.82180 1.82398 1.83956 1.86250 1.87369 Alpha virt. eigenvalues -- 1.88290 1.89479 1.90113 1.91032 1.91823 Alpha virt. eigenvalues -- 1.94162 1.95348 1.96842 1.98076 1.99625 Alpha virt. eigenvalues -- 2.00009 2.01465 2.04323 2.05066 2.06067 Alpha virt. eigenvalues -- 2.09407 2.09860 2.11265 2.12723 2.13417 Alpha virt. eigenvalues -- 2.14614 2.16337 2.18163 2.20538 2.23016 Alpha virt. eigenvalues -- 2.23629 2.26682 2.26796 2.27055 2.29130 Alpha virt. eigenvalues -- 2.31370 2.34741 2.39180 2.40578 2.44373 Alpha virt. eigenvalues -- 2.45031 2.47680 2.47868 2.51509 2.52953 Alpha virt. eigenvalues -- 2.54076 2.55217 2.57738 2.58724 2.60778 Alpha virt. eigenvalues -- 2.63297 2.63448 2.65043 2.66962 2.67034 Alpha virt. eigenvalues -- 2.70144 2.70870 2.74764 2.76505 2.78812 Alpha virt. eigenvalues -- 2.81210 2.87380 2.93118 2.94568 2.96409 Alpha virt. eigenvalues -- 2.97732 2.98173 3.03946 3.08776 3.13614 Alpha virt. eigenvalues -- 3.16700 3.19712 3.25629 3.44623 3.91597 Alpha virt. eigenvalues -- 3.99564 4.01971 4.05532 4.08035 4.11769 Alpha virt. eigenvalues -- 4.12972 4.16126 4.20394 4.26987 4.33784 Alpha virt. eigenvalues -- 4.35507 4.39118 4.40070 4.59037 4.68070 Alpha virt. eigenvalues -- 4.72226 4.73358 4.90557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322932 0.288162 -0.043070 -0.001054 -0.123305 0.338463 2 C 0.288162 5.137554 0.329752 -0.039684 0.015637 -0.028153 3 C -0.043070 0.329752 5.207496 0.284777 -0.111832 -0.004301 4 C -0.001054 -0.039684 0.284777 4.380892 0.214770 0.000505 5 N -0.123305 0.015637 -0.111832 0.214770 7.328955 0.218874 6 C 0.338463 -0.028153 -0.004301 0.000505 0.218874 4.319599 7 O -0.075511 0.002270 0.000026 0.001544 -0.087328 0.610120 8 H 0.006961 -0.000750 0.006409 -0.010356 0.265051 -0.009820 9 O 0.000024 0.002122 -0.085737 0.604363 -0.085401 0.001424 10 N 0.003368 -0.043833 0.229441 -0.050397 0.002929 0.000095 11 C -0.000008 0.002015 -0.020569 0.001877 0.000075 -0.000012 12 O 0.000007 -0.000077 0.001048 -0.000365 -0.000003 -0.000000 13 C 0.000004 -0.000310 0.007615 -0.000323 0.000002 0.000000 14 C -0.000001 -0.000120 0.006141 -0.000298 -0.000019 0.000000 15 C 0.000153 -0.001957 -0.030197 0.003210 -0.000263 -0.000019 16 O 0.000092 -0.005504 0.007644 0.004621 -0.000423 0.000019 17 C -0.000000 0.000005 -0.000151 0.000004 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000003 -0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000003 -0.000147 0.000003 -0.000000 0.000000 21 H -0.000000 -0.000000 -0.000002 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000004 -0.000001 0.000000 -0.000000 25 H -0.000805 -0.037530 0.359605 -0.029864 0.001481 -0.000217 26 H -0.034051 0.375096 -0.035164 -0.003813 0.000877 -0.001824 27 H -0.023604 0.362336 -0.029018 0.003593 -0.000259 0.003105 28 H 0.357923 -0.034857 -0.002887 -0.000208 0.001057 -0.027287 29 H 0.359947 -0.025746 0.003750 0.000083 0.004108 -0.024317 7 8 9 10 11 12 1 C -0.075511 0.006961 0.000024 0.003368 -0.000008 0.000007 2 C 0.002270 -0.000750 0.002122 -0.043833 0.002015 -0.000077 3 C 0.000026 0.006409 -0.085737 0.229441 -0.020569 0.001048 4 C 0.001544 -0.010356 0.604363 -0.050397 0.001877 -0.000365 5 N -0.087328 0.265051 -0.085401 0.002929 0.000075 -0.000003 6 C 0.610120 -0.009820 0.001424 0.000095 -0.000012 -0.000000 7 O 8.007359 0.006222 -0.000022 0.000000 0.000000 -0.000000 8 H 0.006222 0.379616 0.005542 -0.000116 -0.000001 0.000000 9 O -0.000022 0.005542 8.022176 -0.001695 0.004218 -0.000086 10 N 0.000000 -0.000116 -0.001695 7.418982 0.198804 -0.094468 11 C 0.000000 -0.000001 0.004218 0.198804 4.501190 0.595052 12 O -0.000000 0.000000 -0.000086 -0.094468 0.595052 8.022970 13 C 0.000000 0.000000 -0.000275 -0.099635 0.264200 -0.075636 14 C -0.000000 0.000000 -0.000297 -0.092539 -0.010202 0.003680 15 C 0.000000 -0.000012 0.007314 0.195028 -0.063725 0.000058 16 O 0.000000 0.000006 -0.002098 -0.091864 0.000350 -0.000020 17 C -0.000000 0.000000 0.000008 0.008288 0.011708 -0.000064 18 C 0.000000 -0.000000 0.000000 -0.000152 -0.000349 -0.000002 19 C -0.000000 -0.000000 0.000000 -0.000133 0.006935 0.000186 20 C -0.000000 0.000000 -0.000002 0.007651 -0.073507 0.002249 21 H -0.000000 0.000000 -0.000000 0.000253 -0.004527 0.004098 22 H -0.000000 0.000000 -0.000000 0.000001 -0.000135 0.000001 23 H -0.000000 0.000000 -0.000000 0.000001 0.000012 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000272 -0.000175 0.000000 25 H 0.000002 -0.000236 -0.000600 -0.042900 -0.000085 0.020431 26 H 0.000102 -0.000159 0.000048 -0.006775 -0.000187 -0.000011 27 H -0.000059 0.000028 -0.000065 -0.000195 0.000647 0.000074 28 H -0.000173 -0.000234 0.000001 0.000014 -0.000013 -0.000006 29 H 0.002123 -0.000157 0.000003 -0.000071 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000004 -0.000001 0.000153 0.000092 -0.000000 0.000000 2 C -0.000310 -0.000120 -0.001957 -0.005504 0.000005 -0.000000 3 C 0.007615 0.006141 -0.030197 0.007644 -0.000151 0.000003 4 C -0.000323 -0.000298 0.003210 0.004621 0.000004 -0.000000 5 N 0.000002 -0.000019 -0.000263 -0.000423 0.000000 0.000000 6 C 0.000000 0.000000 -0.000019 0.000019 -0.000000 0.000000 7 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000012 0.000006 0.000000 -0.000000 9 O -0.000275 -0.000297 0.007314 -0.002098 0.000008 0.000000 10 N -0.099635 -0.092539 0.195028 -0.091864 0.008288 -0.000152 11 C 0.264200 -0.010202 -0.063725 0.000350 0.011708 -0.000349 12 O -0.075636 0.003680 0.000058 -0.000020 -0.000064 -0.000002 13 C 5.034965 0.461346 -0.013532 0.003266 -0.057851 -0.038782 14 C 0.461346 5.012621 0.284597 -0.072223 0.496164 -0.008613 15 C -0.013532 0.284597 4.490293 0.573182 -0.070948 0.006931 16 O 0.003266 -0.072223 0.573182 8.051920 0.002730 0.000179 17 C -0.057851 0.496164 -0.070948 0.002730 5.065555 0.479591 18 C -0.038782 -0.008613 0.006931 0.000179 0.479591 4.895996 19 C -0.009139 -0.038011 -0.000254 -0.000000 -0.022844 0.530266 20 C 0.499989 -0.059164 0.011325 -0.000073 -0.056383 -0.022506 21 H -0.034619 0.004914 -0.000202 0.000000 0.000465 0.003783 22 H 0.002354 0.001039 0.000012 0.000000 0.003963 -0.038452 23 H 0.001043 0.002308 -0.000136 0.000001 -0.038320 0.362458 24 H 0.004891 -0.035374 -0.004810 0.004128 0.357003 -0.042778 25 H 0.001165 -0.000148 0.003362 -0.000032 0.000007 -0.000000 26 H -0.000030 0.000313 0.004447 0.011234 -0.000004 -0.000000 27 H -0.000006 -0.000034 -0.000000 0.000080 -0.000001 0.000000 28 H -0.000000 0.000000 -0.000001 -0.000003 0.000000 -0.000000 29 H -0.000000 0.000000 -0.000001 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 3 C 0.000001 -0.000147 -0.000002 -0.000000 -0.000000 -0.000004 4 C 0.000000 0.000003 -0.000000 0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 7 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 10 N -0.000133 0.007651 0.000253 0.000001 0.000001 0.000272 11 C 0.006935 -0.073507 -0.004527 -0.000135 0.000012 -0.000175 12 O 0.000186 0.002249 0.004098 0.000001 -0.000000 0.000000 13 C -0.009139 0.499989 -0.034619 0.002354 0.001043 0.004891 14 C -0.038011 -0.059164 0.004914 0.001039 0.002308 -0.035374 15 C -0.000254 0.011325 -0.000202 0.000012 -0.000136 -0.004810 16 O -0.000000 -0.000073 0.000000 0.000000 0.000001 0.004128 17 C -0.022844 -0.056383 0.000465 0.003963 -0.038320 0.357003 18 C 0.530266 -0.022506 0.003783 -0.038452 0.362458 -0.042778 19 C 4.894711 0.481087 -0.042433 0.362418 -0.038467 0.003832 20 C 0.481087 5.066233 0.355889 -0.038397 0.003952 0.000414 21 H -0.042433 0.355889 0.548071 -0.003883 -0.000143 0.000017 22 H 0.362418 -0.038397 -0.003883 0.565500 -0.005013 -0.000142 23 H -0.038467 0.003952 -0.000143 -0.005013 0.565271 -0.003878 24 H 0.003832 0.000414 0.000017 -0.000142 -0.003878 0.547819 25 H -0.000000 -0.000028 -0.000003 -0.000000 0.000000 -0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 27 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000805 -0.034051 -0.023604 0.357923 0.359947 2 C -0.037530 0.375096 0.362336 -0.034857 -0.025746 3 C 0.359605 -0.035164 -0.029018 -0.002887 0.003750 4 C -0.029864 -0.003813 0.003593 -0.000208 0.000083 5 N 0.001481 0.000877 -0.000259 0.001057 0.004108 6 C -0.000217 -0.001824 0.003105 -0.027287 -0.024317 7 O 0.000002 0.000102 -0.000059 -0.000173 0.002123 8 H -0.000236 -0.000159 0.000028 -0.000234 -0.000157 9 O -0.000600 0.000048 -0.000065 0.000001 0.000003 10 N -0.042900 -0.006775 -0.000195 0.000014 -0.000071 11 C -0.000085 -0.000187 0.000647 -0.000013 0.000000 12 O 0.020431 -0.000011 0.000074 -0.000006 0.000000 13 C 0.001165 -0.000030 -0.000006 -0.000000 -0.000000 14 C -0.000148 0.000313 -0.000034 0.000000 0.000000 15 C 0.003362 0.004447 -0.000000 -0.000001 -0.000001 16 O -0.000032 0.011234 0.000080 -0.000003 -0.000001 17 C 0.000007 -0.000004 -0.000001 0.000000 0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000028 0.000000 -0.000000 -0.000000 0.000000 21 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 25 H 0.515034 0.004193 -0.004919 0.004281 -0.000074 26 H 0.004193 0.520956 -0.030859 0.004463 -0.003179 27 H -0.004919 -0.030859 0.563458 -0.005299 -0.002306 28 H 0.004281 0.004463 -0.005299 0.543318 -0.023311 29 H -0.000074 -0.003179 -0.002306 -0.023311 0.518051 Mulliken charges: 1 1 C -0.376626 2 C -0.296432 3 C -0.080626 4 C 0.636122 5 N -0.644984 6 C 0.603745 7 O -0.466675 8 H 0.352006 9 O -0.470965 10 N -0.540354 11 C 0.586414 12 O -0.479115 13 C 0.049298 14 C 0.043918 15 C 0.606144 16 O -0.487213 17 C -0.178923 18 C -0.127574 19 C -0.128153 20 C -0.178587 21 H 0.168321 22 H 0.150734 23 H 0.150911 24 H 0.168787 25 H 0.207880 26 H 0.194326 27 H 0.163305 28 H 0.183220 29 H 0.191097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002309 2 C 0.061199 3 C 0.127254 4 C 0.636122 5 N -0.292978 6 C 0.603745 7 O -0.466675 9 O -0.470965 10 N -0.540354 11 C 0.586414 12 O -0.479115 13 C 0.049298 14 C 0.043918 15 C 0.606144 16 O -0.487213 17 C -0.010136 18 C 0.023336 19 C 0.022581 20 C -0.010266 Electronic spatial extent (au): = 5326.4938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9303 Y= 0.5998 Z= -2.1612 Tot= 4.5253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.1177 YY= -111.6988 ZZ= -107.3145 XY= -7.5943 XZ= 1.8979 YZ= -1.4667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9260 YY= -5.6551 ZZ= -1.2708 XY= -7.5943 XZ= 1.8979 YZ= -1.4667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.5967 YYY= -16.6884 ZZZ= -5.0348 XYY= -1.9932 XXY= 12.7717 XXZ= 7.5685 XZZ= -32.4259 YZZ= 1.1080 YYZ= 3.2711 XYZ= 7.5579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5890.8880 YYYY= -889.9159 ZZZZ= -518.9332 XXXY= -107.5919 XXXZ= 6.8096 YYYX= -24.0633 YYYZ= -6.9257 ZZZX= -11.7666 ZZZY= -2.1048 XXYY= -972.3031 XXZZ= -985.0800 YYZZ= -221.8475 XXYZ= -4.0595 YYXZ= -8.3761 ZZXY= 18.2771 N-N= 1.390579955039D+03 E-N=-4.906518308878D+03 KE= 9.035765499347D+02 B after Tr= -0.221355 0.286859 0.052106 Rot= 0.999360 -0.004450 -0.012790 0.033124 Ang= -4.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,3,A7,2,D6,0 N,3,B9,2,A8,1,D7,0 C,10,B10,3,A9,2,D8,0 O,11,B11,10,A10,3,D9,0 C,11,B12,10,A11,3,D10,0 C,13,B13,11,A12,10,D11,0 C,10,B14,3,A13,2,D12,0 O,15,B15,10,A14,3,D13,0 C,14,B16,15,A15,10,D14,0 C,17,B17,14,A16,15,D15,0 C,18,B18,17,A17,14,D16,0 C,13,B19,14,A18,15,D17,0 H,20,B20,13,A19,14,D18,0 H,19,B21,20,A20,13,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,3,B24,2,A23,1,D22,0 H,2,B25,1,A24,6,D23,0 H,2,B26,1,A25,6,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.53236509 B2=1.53585407 B3=1.53876757 B4=1.39103663 B5=1.39990727 B6=1.21413487 B7=1.01649852 B8=1.21306294 B9=1.44715184 B10=1.40922597 B11=1.21394622 B12=1.49038285 B13=1.39672591 B14=1.40762104 B15=1.2145011 B16=1.38705233 B17=1.40101433 B18=1.4009605 B19=1.38717327 B20=1.08552513 B21=1.08624274 B22=1.08625743 B23=1.08551386 B24=1.09880044 B25=1.09412097 B26=1.0945195 B27=1.09988512 B28=1.09286028 A1=109.87238666 A2=112.08124252 A3=115.12223501 A4=129.11020248 A5=120.38088305 A6=115.34285108 A7=123.389625 A8=113.82097573 A9=122.64493434 A10=124.95466483 A11=105.54324238 A12=108.33035713 A13=124.41550339 A14=125.22097365 A15=130.04254391 A16=117.37589914 A17=121.09603865 A18=121.55744245 A19=120.93516787 A20=119.56013039 A21=119.34527402 A22=121.71331334 A23=109.36110718 A24=110.51814229 A25=110.2875644 A26=110.34867973 A27=112.01222822 D1=54.3850252 D2=-30.10752584 D3=3.70457035 D4=178.90497581 D5=-178.43069495 D6=152.01925426 D7=179.60114468 D8=125.38445728 D9=-7.50568765 D10=173.01022696 D11=-1.7801535 D12=-65.75480847 D13=7.93987171 D14=-178.51904754 D15=-179.79850671 D16=-0.05497543 D17=179.87335817 D18=-179.85370721 D19=-179.84936513 D20=-179.8871213 D21=-179.84543877 D22=-63.41780913 D23=66.95344514 D24=-174.08698097 D25=66.39452029 D26=-174.84869412 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C13H10N2O4\BESSELMAN\30-Sep- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H10O4N2 (S)-t halidomide\\0,1\C,-0.0401573728,0.0731961185,-0.1031369128\C,-0.173467 1417,0.316844499,1.4038490629\C,1.1861834692,0.1119712846,2.0881186685 \C,2.2897953824,0.9752607819,1.452054493\N,2.1222950627,1.2440566376,0 .0975526124\C,1.0599499322,0.8992374665,-0.7464041009\O,1.0683378533,1 .2356767497,-1.9129638839\H,2.8621588612,1.7931694969,-0.3318025646\O, 3.2629512034,1.3689840262,2.0598961227\N,1.1595181974,0.3305668196,3.5 184170319\C,1.6054410857,-0.6345877328,4.4433750289\O,1.9272894514,-1. 7708266351,4.1622341164\C,1.5727584468,0.0402883682,5.771800839\C,1.15 85892163,1.3608446636,5.5835505185\C,0.910009756,1.5742604931,4.128637 144\O,0.5542716219,2.580252635,3.5485999729\C,1.0367617965,2.241457945 6,6.6482535287\C,1.347044551,1.7553602355,7.925075669\C,1.7624283132,0 .430771864,8.1137878773\C,1.8813696951,-0.4511661113,7.0317537291\H,2. 2045711198,-1.4787060158,7.1661687074\H,1.997491319,0.08410589,9.11603 10531\H,1.2663790773,2.4154672203,8.7839744183\H,0.7163645811,3.266502 1828,6.4902336348\H,1.5008617321,-0.9338556674,1.9673462508\H,-0.52332 52516,1.3351380351,1.5982153843\H,-0.903705322,-0.3739838449,1.8368402 007\H,0.1918286537,-0.9836470292,-0.3006522951\H,-0.9666080453,0.29715 73778,-0.6378088564\\Version=ES64L-G16RevC.01\State=1-A\HF=-911.874202 5\RMSD=8.548e-09\RMSF=1.303e-05\Dipole=-0.7171082,-0.3833975,1.5838356 \Quadrupole=-1.3010105,-3.8799052,5.1809156,1.8519187,0.854589,5.62567 27\PG=C01 [X(C13H10N2O4)]\\@ The archive entry for this job was punched. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 1 hours 55 minutes 28.8 seconds. Elapsed time: 0 days 1 hours 55 minutes 32.2 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 08:23:41 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.chk" -------------------------- C13H10O4N2 (S)-thalidomide -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0401573728,0.0731961185,-0.1031369128 C,0,-0.1734671417,0.316844499,1.4038490629 C,0,1.1861834692,0.1119712846,2.0881186685 C,0,2.2897953824,0.9752607819,1.452054493 N,0,2.1222950627,1.2440566376,0.0975526124 C,0,1.0599499322,0.8992374665,-0.7464041009 O,0,1.0683378533,1.2356767497,-1.9129638839 H,0,2.8621588612,1.7931694969,-0.3318025646 O,0,3.2629512034,1.3689840262,2.0598961227 N,0,1.1595181974,0.3305668196,3.5184170319 C,0,1.6054410857,-0.6345877328,4.4433750289 O,0,1.9272894514,-1.7708266351,4.1622341164 C,0,1.5727584468,0.0402883682,5.771800839 C,0,1.1585892163,1.3608446636,5.5835505185 C,0,0.910009756,1.5742604931,4.128637144 O,0,0.5542716219,2.580252635,3.5485999729 C,0,1.0367617965,2.2414579456,6.6482535287 C,0,1.347044551,1.7553602355,7.925075669 C,0,1.7624283132,0.430771864,8.1137878773 C,0,1.8813696951,-0.4511661113,7.0317537291 H,0,2.2045711198,-1.4787060158,7.1661687074 H,0,1.997491319,0.08410589,9.1160310531 H,0,1.2663790773,2.4154672203,8.7839744183 H,0,0.7163645811,3.2665021828,6.4902336348 H,0,1.5008617321,-0.9338556674,1.9673462508 H,0,-0.5233252516,1.3351380351,1.5982153843 H,0,-0.903705322,-0.3739838449,1.8368402007 H,0,0.1918286537,-0.9836470292,-0.3006522951 H,0,-0.9666080453,0.2971573778,-0.6378088564 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5187 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.0945 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5388 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4472 calculate D2E/DX2 analytically ! ! R10 R(3,25) 1.0988 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.391 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.2131 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3999 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0165 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.2141 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4092 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.4076 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.2139 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.4904 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3967 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.3872 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4913 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.3871 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.2145 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.401 calculate D2E/DX2 analytically ! ! R26 R(17,24) 1.0855 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.401 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.0863 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.401 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0862 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.1469 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.3487 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 112.0122 calculate D2E/DX2 analytically ! ! A4 A(6,1,28) 107.0848 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 107.1809 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.7297 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8724 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 110.5181 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 110.2876 calculate D2E/DX2 analytically ! ! A10 A(3,2,26) 109.1522 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 109.2802 calculate D2E/DX2 analytically ! ! A12 A(26,2,27) 107.6868 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.0812 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 113.821 calculate D2E/DX2 analytically ! ! A15 A(2,3,25) 109.3611 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 109.6952 calculate D2E/DX2 analytically ! ! A17 A(4,3,25) 106.4483 calculate D2E/DX2 analytically ! ! A18 A(10,3,25) 104.9324 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 115.1222 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 123.3896 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 121.4532 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 129.1102 calculate D2E/DX2 analytically ! ! A23 A(4,5,8) 115.3429 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 115.516 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 115.3619 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 124.2428 calculate D2E/DX2 analytically ! ! A27 A(5,6,7) 120.3809 calculate D2E/DX2 analytically ! ! A28 A(3,10,11) 122.6449 calculate D2E/DX2 analytically ! ! A29 A(3,10,15) 124.4155 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 112.1278 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 124.9547 calculate D2E/DX2 analytically ! ! A32 A(10,11,13) 105.5432 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 129.4997 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 108.3304 calculate D2E/DX2 analytically ! ! A35 A(11,13,20) 130.1117 calculate D2E/DX2 analytically ! ! A36 A(14,13,20) 121.5574 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 108.434 calculate D2E/DX2 analytically ! ! A38 A(13,14,17) 121.5233 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 130.0425 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 105.4822 calculate D2E/DX2 analytically ! ! A41 A(10,15,16) 125.221 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 129.2927 calculate D2E/DX2 analytically ! ! A43 A(14,17,18) 117.3759 calculate D2E/DX2 analytically ! ! A44 A(14,17,24) 120.9105 calculate D2E/DX2 analytically ! ! A45 A(18,17,24) 121.7133 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 121.096 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 119.5586 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 119.3453 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 121.0865 calculate D2E/DX2 analytically ! ! A50 A(18,19,22) 119.3532 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 119.5601 calculate D2E/DX2 analytically ! ! A52 A(13,20,19) 117.3607 calculate D2E/DX2 analytically ! ! A53 A(13,20,21) 120.9352 calculate D2E/DX2 analytically ! ! A54 A(19,20,21) 121.7039 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.5608 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,26) 66.9534 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) -174.087 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) 66.3945 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,26) -173.0912 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,27) -54.1316 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -174.8487 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,26) -54.3344 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,27) 64.6252 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 27.8854 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -153.4999 calculate D2E/DX2 analytically ! ! D12 D(28,1,6,5) -93.9194 calculate D2E/DX2 analytically ! ! D13 D(28,1,6,7) 84.6953 calculate D2E/DX2 analytically ! ! D14 D(29,1,6,5) 151.8607 calculate D2E/DX2 analytically ! ! D15 D(29,1,6,7) -29.5246 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 54.385 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 179.6011 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,25) -63.4178 calculate D2E/DX2 analytically ! ! D19 D(26,2,3,4) -66.9517 calculate D2E/DX2 analytically ! ! D20 D(26,2,3,10) 58.2644 calculate D2E/DX2 analytically ! ! D21 D(26,2,3,25) 175.2455 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,4) 175.5183 calculate D2E/DX2 analytically ! ! D23 D(27,2,3,10) -59.2656 calculate D2E/DX2 analytically ! ! D24 D(27,2,3,25) 57.7155 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -30.1075 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,9) 152.0193 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,5) -157.5631 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,9) 24.5637 calculate D2E/DX2 analytically ! ! D29 D(25,3,4,5) 89.417 calculate D2E/DX2 analytically ! ! D30 D(25,3,4,9) -88.4562 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 125.3845 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,15) -65.7548 calculate D2E/DX2 analytically ! ! D33 D(4,3,10,11) -108.1389 calculate D2E/DX2 analytically ! ! D34 D(4,3,10,15) 60.7218 calculate D2E/DX2 analytically ! ! D35 D(25,3,10,11) 5.8599 calculate D2E/DX2 analytically ! ! D36 D(25,3,10,15) 174.7206 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 3.7046 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,8) -178.4307 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,6) -178.377 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,8) -0.5123 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -2.4224 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 178.905 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,1) 179.7159 calculate D2E/DX2 analytically ! ! D44 D(8,5,6,7) 1.0433 calculate D2E/DX2 analytically ! ! D45 D(3,10,11,12) -7.5057 calculate D2E/DX2 analytically ! ! D46 D(3,10,11,13) 173.0102 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,12) -177.5987 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,13) 2.9173 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,14) -172.7396 calculate D2E/DX2 analytically ! ! D50 D(3,10,15,16) 7.9399 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,14) -2.8537 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,16) 177.8257 calculate D2E/DX2 analytically ! ! D53 D(10,11,13,14) -1.7802 calculate D2E/DX2 analytically ! ! D54 D(10,11,13,20) 178.4762 calculate D2E/DX2 analytically ! ! D55 D(12,11,13,14) 178.7678 calculate D2E/DX2 analytically ! ! D56 D(12,11,13,20) -0.9758 calculate D2E/DX2 analytically ! ! D57 D(11,13,14,15) 0.1034 calculate D2E/DX2 analytically ! ! D58 D(11,13,14,17) -179.7772 calculate D2E/DX2 analytically ! ! D59 D(20,13,14,15) 179.8734 calculate D2E/DX2 analytically ! ! D60 D(20,13,14,17) -0.0073 calculate D2E/DX2 analytically ! ! D61 D(11,13,20,19) 179.6764 calculate D2E/DX2 analytically ! ! D62 D(11,13,20,21) -0.1393 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,19) -0.0381 calculate D2E/DX2 analytically ! ! D64 D(14,13,20,21) -179.8537 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,10) 1.6138 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,16) -179.1034 calculate D2E/DX2 analytically ! ! D67 D(17,14,15,10) -178.519 calculate D2E/DX2 analytically ! ! D68 D(17,14,15,16) 0.7637 calculate D2E/DX2 analytically ! ! D69 D(13,14,17,18) 0.0536 calculate D2E/DX2 analytically ! ! D70 D(13,14,17,24) 179.8459 calculate D2E/DX2 analytically ! ! D71 D(15,14,17,18) -179.7985 calculate D2E/DX2 analytically ! ! D72 D(15,14,17,24) -0.0063 calculate D2E/DX2 analytically ! ! D73 D(14,17,18,19) -0.055 calculate D2E/DX2 analytically ! ! D74 D(14,17,18,23) 179.8424 calculate D2E/DX2 analytically ! ! D75 D(24,17,18,19) -179.8454 calculate D2E/DX2 analytically ! ! D76 D(24,17,18,23) 0.0519 calculate D2E/DX2 analytically ! ! D77 D(17,18,19,20) 0.0105 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,22) 179.8963 calculate D2E/DX2 analytically ! ! D79 D(23,18,19,20) -179.8871 calculate D2E/DX2 analytically ! ! D80 D(23,18,19,22) -0.0013 calculate D2E/DX2 analytically ! ! D81 D(18,19,20,13) 0.0363 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,21) 179.8504 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,13) -179.8494 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) -0.0352 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 -0.040157 0.073196 -0.103137 2 6 0 -0.173467 0.316844 1.403849 3 6 0 1.186183 0.111971 2.088119 4 6 0 2.289795 0.975261 1.452054 5 7 0 2.122295 1.244057 0.097553 6 6 0 1.059950 0.899237 -0.746404 7 8 0 1.068338 1.235677 -1.912964 8 1 0 2.862159 1.793169 -0.331803 9 8 0 3.262951 1.368984 2.059896 10 7 0 1.159518 0.330567 3.518417 11 6 0 1.605441 -0.634588 4.443375 12 8 0 1.927289 -1.770827 4.162234 13 6 0 1.572758 0.040288 5.771801 14 6 0 1.158589 1.360845 5.583551 15 6 0 0.910010 1.574260 4.128637 16 8 0 0.554272 2.580253 3.548600 17 6 0 1.036762 2.241458 6.648254 18 6 0 1.347045 1.755360 7.925076 19 6 0 1.762428 0.430772 8.113788 20 6 0 1.881370 -0.451166 7.031754 21 1 0 2.204571 -1.478706 7.166169 22 1 0 1.997491 0.084106 9.116031 23 1 0 1.266379 2.415467 8.783974 24 1 0 0.716365 3.266502 6.490234 25 1 0 1.500862 -0.933856 1.967346 26 1 0 -0.523325 1.335138 1.598215 27 1 0 -0.903705 -0.373984 1.836840 28 1 0 0.191829 -0.983647 -0.300652 29 1 0 -0.966608 0.297157 -0.637809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532365 0.000000 3 C 2.511377 1.535854 0.000000 4 C 2.942961 2.550196 1.538768 0.000000 5 N 2.467264 2.799403 2.473919 1.391037 0.000000 6 C 1.518675 2.546387 2.944528 2.520222 1.399907 7 O 2.419834 3.658904 4.157555 3.589307 2.270038 8 H 3.381425 3.795662 3.389888 2.044192 1.016499 9 O 4.155515 3.653268 2.427724 1.213063 2.273213 10 N 3.823757 2.499687 1.447152 2.441928 3.669294 11 C 4.886688 3.648076 2.506065 3.465249 4.762627 12 O 5.046252 4.047251 2.897606 3.875239 5.064502 13 C 6.092411 4.712196 3.704604 4.477558 5.826503 14 C 5.952600 4.509347 3.711939 4.300879 5.571224 15 C 4.589545 3.190531 2.525525 3.070294 4.222359 16 O 4.469213 3.201964 2.936789 3.159675 4.019185 17 C 7.172335 5.715992 5.035064 5.493071 6.714527 18 C 8.319027 6.848918 6.066026 6.587666 7.882421 19 C 8.419919 6.984551 6.061549 6.704720 8.065418 20 C 7.407691 6.040323 5.023936 5.773608 7.142476 21 H 7.764664 6.487172 5.417929 6.219350 7.575324 22 H 9.441673 8.015297 7.074641 7.721149 9.093625 23 H 9.282996 7.806640 7.081455 7.541792 8.806743 24 H 7.364921 5.946729 5.436029 5.754018 6.850788 25 H 2.770522 2.164522 1.098800 2.129006 2.936939 26 H 2.172682 1.094121 2.158370 2.839810 3.042958 27 H 2.170068 1.094519 2.160307 3.488118 3.847058 28 H 1.099885 2.174866 2.809866 3.363148 2.974547 29 H 1.092860 2.190394 3.478432 3.928297 3.313412 6 7 8 9 10 6 C 0.000000 7 O 1.214135 0.000000 8 H 2.054012 2.455334 0.000000 9 O 3.598499 4.540673 2.461867 0.000000 10 N 4.303719 5.507035 4.456723 2.762250 0.000000 11 C 5.439116 6.647512 5.502333 3.527409 1.409226 12 O 5.654755 6.832634 5.811404 4.007771 2.328052 13 C 6.594525 7.793523 6.479901 4.289571 2.309279 14 C 6.347530 7.498102 6.170936 4.104211 2.307867 15 C 4.923836 6.053152 4.873841 3.139771 1.407621 16 O 4.639890 5.648082 4.582943 3.319692 2.329876 17 C 7.515521 8.620153 7.228708 5.173988 3.669121 18 C 8.718367 9.855697 8.394822 6.182258 4.635067 19 C 8.900334 10.082925 8.625169 6.307251 4.635836 20 C 7.937132 9.138623 7.760216 5.471844 3.670928 21 H 8.341078 9.544084 8.207141 5.941677 4.203772 22 H 9.940375 11.127811 9.640026 7.282949 5.665353 23 H 9.652444 10.763625 9.275298 7.091873 5.664303 24 H 7.621740 8.652275 7.301734 5.451015 4.200928 25 H 3.304402 4.466627 3.817837 2.901137 2.030049 26 H 2.862518 3.856380 3.923807 3.814470 2.743775 27 H 3.485712 4.532217 4.856058 4.522026 2.753359 28 H 2.120751 2.879794 3.852576 4.531981 4.153176 29 H 2.116892 2.578341 4.122032 5.129873 4.668591 11 12 13 14 15 11 C 0.000000 12 O 1.213946 0.000000 13 C 1.490383 2.448782 0.000000 14 C 2.341245 3.523976 1.396726 0.000000 15 C 2.337027 3.496512 2.343564 1.491345 0.000000 16 O 3.498682 4.603652 3.525813 2.448097 1.214501 17 C 3.668314 4.803307 2.429117 1.387052 2.609537 18 C 4.230941 5.189379 2.762066 2.381995 3.825800 19 C 3.825123 4.526477 2.381881 2.762564 4.232684 20 C 2.609499 3.158759 1.387173 2.429627 3.670692 21 H 2.912919 3.030816 2.156570 3.414939 4.497009 22 H 4.743832 5.290161 3.371379 3.848667 5.317638 23 H 5.315882 6.270753 3.848186 3.371433 4.744132 24 H 4.494284 5.679842 3.414383 2.156193 2.911755 25 H 2.496241 2.387445 3.927849 4.296479 3.363173 26 H 4.062807 4.714522 4.846547 4.325782 2.917990 27 H 3.627362 3.920862 4.667806 4.615249 3.512485 28 H 4.962453 4.852714 6.311109 6.407426 5.165005 29 H 5.770790 5.974246 6.899091 6.659820 5.279365 16 17 18 19 20 16 O 0.000000 17 C 3.155223 0.000000 18 C 4.523547 1.401014 0.000000 19 C 5.188531 2.439870 1.400960 0.000000 20 C 4.804482 2.847922 2.439731 1.400985 0.000000 21 H 5.682028 3.933400 3.430813 2.177057 1.085525 22 H 6.269762 3.415713 2.152800 1.086243 2.155043 23 H 5.286151 2.155065 1.086257 2.152726 3.415564 24 H 3.024966 1.085514 2.177172 3.430968 3.933388 25 H 3.968041 5.675288 6.538355 6.301537 5.101568 26 H 2.552553 5.362665 6.610902 6.963852 6.204577 27 H 3.712591 5.809961 6.831295 6.867021 5.894890 28 H 5.258278 7.707302 8.746387 8.675838 7.543359 29 H 5.005159 7.802596 8.989012 9.168203 8.215422 21 22 23 24 25 21 H 0.000000 22 H 2.507434 0.000000 23 H 4.319964 2.465772 0.000000 24 H 5.018829 4.320156 2.507593 0.000000 25 H 5.274450 7.237857 7.598642 6.222134 0.000000 26 H 6.808909 8.027275 7.483668 5.403595 3.062992 27 H 6.267658 7.849421 7.794420 6.126323 2.472333 28 H 7.749170 9.647509 9.759051 8.028390 2.619134 29 H 8.608840 10.196503 9.911784 7.903062 3.793499 26 27 28 29 26 H 0.000000 27 H 1.767124 0.000000 28 H 3.081219 2.478055 0.000000 29 H 2.504737 2.564815 1.759577 0.000000 Stoichiometry C13H10N2O4 Framework group C1[X(C13H10N2O4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.497114 0.474465 -1.284711 2 6 0 -2.001780 0.186146 -1.454979 3 6 0 -1.243404 0.593495 -0.183059 4 6 0 -1.826902 -0.071079 1.076177 5 7 0 -3.190851 -0.339281 1.024274 6 6 0 -4.087655 -0.153778 -0.034533 7 8 0 -5.255080 -0.463958 0.088065 8 1 0 -3.584692 -0.755508 1.863865 9 8 0 -1.171112 -0.314938 2.067133 10 7 0 0.181332 0.348289 -0.248261 11 6 0 1.137717 1.355839 -0.011430 12 8 0 0.884676 2.533673 0.138045 13 6 0 2.456257 0.661117 -0.004083 14 6 0 2.233957 -0.705119 -0.190702 15 6 0 0.765881 -0.929843 -0.326215 16 8 0 0.158390 -1.969369 -0.485443 17 6 0 3.282493 -1.612499 -0.224569 18 6 0 4.578549 -1.105644 -0.062775 19 6 0 4.801412 0.264757 0.124370 20 6 0 3.735428 1.173289 0.156077 21 1 0 3.896406 2.236734 0.302830 22 1 0 5.817978 0.626813 0.248598 23 1 0 5.425812 -1.785185 -0.080804 24 1 0 3.098119 -2.672617 -0.367737 25 1 0 -1.337525 1.678122 -0.034441 26 1 0 -1.835820 -0.878222 -1.646499 27 1 0 -1.602501 0.743720 -2.308009 28 1 0 -3.672219 1.558108 -1.215399 29 1 0 -4.082947 0.114841 -2.134307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553952 0.2139989 0.2018267 Standard basis: 6-31G(d) (6D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 305 symmetry adapted basis functions of A symmetry. 305 basis functions, 572 primitive gaussians, 305 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1390.5799550394 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 305 RedAO= T EigKep= 3.75D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Initial guess from the checkpoint file: "/scratch/webmo-13362/417765/Gau-28462.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) = -911.874202502 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 305 NBasis= 305 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 305 NOA= 67 NOB= 67 NVA= 238 NVB= 238 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.77D-14 1.11D-09 XBig12= 2.34D+02 7.73D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.77D-14 1.11D-09 XBig12= 4.92D+01 1.18D+00. 87 vectors produced by pass 2 Test12= 1.77D-14 1.11D-09 XBig12= 4.42D-01 9.31D-02. 87 vectors produced by pass 3 Test12= 1.77D-14 1.11D-09 XBig12= 1.92D-03 4.20D-03. 87 vectors produced by pass 4 Test12= 1.77D-14 1.11D-09 XBig12= 3.93D-06 2.00D-04. 76 vectors produced by pass 5 Test12= 1.77D-14 1.11D-09 XBig12= 4.02D-09 6.15D-06. 21 vectors produced by pass 6 Test12= 1.77D-14 1.11D-09 XBig12= 4.15D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 1.77D-14 1.11D-09 XBig12= 3.83D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 90 vectors. Isotropic polarizability for W= 0.000000 151.81 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15713 -19.15581 -19.14645 -19.14281 -14.39565 Alpha occ. eigenvalues -- -14.39312 -10.32072 -10.32024 -10.31897 -10.31705 Alpha occ. eigenvalues -- -10.26153 -10.22507 -10.22470 -10.22446 -10.22391 Alpha occ. eigenvalues -- -10.22366 -10.22316 -10.21827 -10.21526 -1.08232 Alpha occ. eigenvalues -- -1.07089 -1.06054 -1.05465 -0.97202 -0.94318 Alpha occ. eigenvalues -- -0.89098 -0.83670 -0.79644 -0.78129 -0.74599 Alpha occ. eigenvalues -- -0.68066 -0.67314 -0.66201 -0.63662 -0.62404 Alpha occ. eigenvalues -- -0.59530 -0.56791 -0.53441 -0.52057 -0.51186 Alpha occ. eigenvalues -- -0.49270 -0.48538 -0.46992 -0.46709 -0.46521 Alpha occ. eigenvalues -- -0.46075 -0.45493 -0.44600 -0.44369 -0.43985 Alpha occ. eigenvalues -- -0.43265 -0.40536 -0.40305 -0.39647 -0.39371 Alpha occ. eigenvalues -- -0.38373 -0.37906 -0.37262 -0.36731 -0.29772 Alpha occ. eigenvalues -- -0.29562 -0.29157 -0.28815 -0.28239 -0.27636 Alpha occ. eigenvalues -- -0.27590 -0.26535 Alpha virt. eigenvalues -- -0.08743 -0.04622 -0.03211 0.02233 0.02533 Alpha virt. eigenvalues -- 0.06336 0.08073 0.08339 0.10516 0.12248 Alpha virt. eigenvalues -- 0.12789 0.13495 0.14550 0.15214 0.15891 Alpha virt. eigenvalues -- 0.16026 0.16761 0.17097 0.17806 0.21011 Alpha virt. eigenvalues -- 0.22129 0.22359 0.22764 0.23144 0.24344 Alpha virt. eigenvalues -- 0.24855 0.27988 0.29835 0.30599 0.31508 Alpha virt. eigenvalues -- 0.31964 0.35146 0.35844 0.38086 0.40187 Alpha virt. eigenvalues -- 0.40928 0.47098 0.48657 0.48996 0.49943 Alpha virt. eigenvalues -- 0.50255 0.51337 0.51665 0.52333 0.53830 Alpha virt. eigenvalues -- 0.54811 0.55376 0.55578 0.57134 0.57257 Alpha virt. eigenvalues -- 0.58355 0.58827 0.59090 0.60738 0.61925 Alpha virt. eigenvalues -- 0.62250 0.63443 0.64177 0.64537 0.66676 Alpha virt. eigenvalues -- 0.67509 0.67846 0.68643 0.69487 0.72154 Alpha virt. eigenvalues -- 0.72670 0.73184 0.73782 0.77765 0.79612 Alpha virt. eigenvalues -- 0.80014 0.80620 0.80703 0.81298 0.81735 Alpha virt. eigenvalues -- 0.82686 0.83252 0.84913 0.85667 0.86173 Alpha virt. eigenvalues -- 0.86826 0.87474 0.88497 0.89761 0.90740 Alpha virt. eigenvalues -- 0.91685 0.92383 0.94164 0.94855 0.96759 Alpha virt. eigenvalues -- 0.98023 1.00325 1.00850 1.02580 1.03277 Alpha virt. eigenvalues -- 1.05401 1.07069 1.07739 1.09219 1.10229 Alpha virt. eigenvalues -- 1.11487 1.11704 1.13155 1.16553 1.17936 Alpha virt. eigenvalues -- 1.18944 1.20806 1.22600 1.25813 1.26346 Alpha virt. eigenvalues -- 1.28479 1.30702 1.31821 1.32328 1.37034 Alpha virt. eigenvalues -- 1.37551 1.38226 1.39364 1.40215 1.41111 Alpha virt. eigenvalues -- 1.42110 1.42973 1.45104 1.46064 1.46514 Alpha virt. eigenvalues -- 1.49403 1.51890 1.52557 1.58360 1.62333 Alpha virt. eigenvalues -- 1.64558 1.65908 1.70265 1.71268 1.72056 Alpha virt. eigenvalues -- 1.72760 1.73964 1.74540 1.75180 1.77019 Alpha virt. eigenvalues -- 1.77973 1.79346 1.79567 1.80487 1.81370 Alpha virt. eigenvalues -- 1.82180 1.82398 1.83956 1.86250 1.87369 Alpha virt. eigenvalues -- 1.88290 1.89479 1.90113 1.91032 1.91823 Alpha virt. eigenvalues -- 1.94162 1.95348 1.96842 1.98076 1.99625 Alpha virt. eigenvalues -- 2.00009 2.01465 2.04323 2.05066 2.06067 Alpha virt. eigenvalues -- 2.09407 2.09860 2.11265 2.12723 2.13417 Alpha virt. eigenvalues -- 2.14614 2.16337 2.18163 2.20538 2.23016 Alpha virt. eigenvalues -- 2.23629 2.26682 2.26796 2.27055 2.29130 Alpha virt. eigenvalues -- 2.31370 2.34741 2.39180 2.40578 2.44373 Alpha virt. eigenvalues -- 2.45031 2.47680 2.47868 2.51509 2.52953 Alpha virt. eigenvalues -- 2.54076 2.55217 2.57738 2.58724 2.60778 Alpha virt. eigenvalues -- 2.63297 2.63448 2.65043 2.66962 2.67034 Alpha virt. eigenvalues -- 2.70144 2.70870 2.74764 2.76505 2.78812 Alpha virt. eigenvalues -- 2.81210 2.87380 2.93118 2.94568 2.96409 Alpha virt. eigenvalues -- 2.97732 2.98173 3.03946 3.08776 3.13614 Alpha virt. eigenvalues -- 3.16700 3.19712 3.25629 3.44623 3.91597 Alpha virt. eigenvalues -- 3.99564 4.01971 4.05532 4.08035 4.11769 Alpha virt. eigenvalues -- 4.12972 4.16126 4.20394 4.26987 4.33784 Alpha virt. eigenvalues -- 4.35507 4.39118 4.40070 4.59037 4.68070 Alpha virt. eigenvalues -- 4.72226 4.73358 4.90557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322932 0.288162 -0.043070 -0.001054 -0.123305 0.338463 2 C 0.288162 5.137554 0.329752 -0.039684 0.015637 -0.028153 3 C -0.043070 0.329752 5.207495 0.284777 -0.111832 -0.004301 4 C -0.001054 -0.039684 0.284777 4.380891 0.214770 0.000505 5 N -0.123305 0.015637 -0.111832 0.214770 7.328954 0.218874 6 C 0.338463 -0.028153 -0.004301 0.000505 0.218874 4.319599 7 O -0.075511 0.002270 0.000026 0.001544 -0.087328 0.610119 8 H 0.006961 -0.000750 0.006409 -0.010356 0.265051 -0.009820 9 O 0.000024 0.002122 -0.085737 0.604362 -0.085401 0.001424 10 N 0.003368 -0.043833 0.229441 -0.050397 0.002929 0.000095 11 C -0.000008 0.002015 -0.020569 0.001877 0.000075 -0.000012 12 O 0.000007 -0.000077 0.001048 -0.000365 -0.000003 -0.000000 13 C 0.000004 -0.000310 0.007615 -0.000323 0.000002 0.000000 14 C -0.000001 -0.000120 0.006141 -0.000298 -0.000019 0.000000 15 C 0.000153 -0.001957 -0.030197 0.003210 -0.000263 -0.000019 16 O 0.000092 -0.005504 0.007644 0.004621 -0.000423 0.000019 17 C -0.000000 0.000005 -0.000151 0.000004 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000003 -0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000003 -0.000147 0.000003 -0.000000 0.000000 21 H -0.000000 -0.000000 -0.000002 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000004 -0.000001 0.000000 -0.000000 25 H -0.000805 -0.037530 0.359605 -0.029864 0.001481 -0.000217 26 H -0.034051 0.375096 -0.035164 -0.003813 0.000877 -0.001824 27 H -0.023604 0.362336 -0.029018 0.003593 -0.000259 0.003105 28 H 0.357923 -0.034857 -0.002887 -0.000208 0.001057 -0.027287 29 H 0.359947 -0.025746 0.003750 0.000083 0.004108 -0.024317 7 8 9 10 11 12 1 C -0.075511 0.006961 0.000024 0.003368 -0.000008 0.000007 2 C 0.002270 -0.000750 0.002122 -0.043833 0.002015 -0.000077 3 C 0.000026 0.006409 -0.085737 0.229441 -0.020569 0.001048 4 C 0.001544 -0.010356 0.604362 -0.050397 0.001877 -0.000365 5 N -0.087328 0.265051 -0.085401 0.002929 0.000075 -0.000003 6 C 0.610119 -0.009820 0.001424 0.000095 -0.000012 -0.000000 7 O 8.007360 0.006222 -0.000022 0.000000 0.000000 -0.000000 8 H 0.006222 0.379616 0.005542 -0.000116 -0.000001 0.000000 9 O -0.000022 0.005542 8.022177 -0.001695 0.004218 -0.000086 10 N 0.000000 -0.000116 -0.001695 7.418979 0.198805 -0.094468 11 C 0.000000 -0.000001 0.004218 0.198805 4.501190 0.595052 12 O -0.000000 0.000000 -0.000086 -0.094468 0.595052 8.022969 13 C 0.000000 0.000000 -0.000275 -0.099635 0.264200 -0.075636 14 C -0.000000 0.000000 -0.000297 -0.092539 -0.010202 0.003680 15 C 0.000000 -0.000012 0.007314 0.195029 -0.063725 0.000058 16 O 0.000000 0.000006 -0.002098 -0.091864 0.000350 -0.000020 17 C -0.000000 0.000000 0.000008 0.008288 0.011708 -0.000064 18 C 0.000000 -0.000000 0.000000 -0.000152 -0.000349 -0.000002 19 C -0.000000 -0.000000 0.000000 -0.000133 0.006935 0.000186 20 C -0.000000 0.000000 -0.000002 0.007651 -0.073507 0.002249 21 H -0.000000 0.000000 -0.000000 0.000253 -0.004527 0.004098 22 H -0.000000 0.000000 -0.000000 0.000001 -0.000135 0.000001 23 H -0.000000 0.000000 -0.000000 0.000001 0.000012 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000272 -0.000175 0.000000 25 H 0.000002 -0.000236 -0.000600 -0.042900 -0.000085 0.020431 26 H 0.000102 -0.000159 0.000048 -0.006775 -0.000187 -0.000011 27 H -0.000059 0.000028 -0.000065 -0.000195 0.000647 0.000074 28 H -0.000173 -0.000234 0.000001 0.000014 -0.000013 -0.000006 29 H 0.002123 -0.000157 0.000003 -0.000071 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000004 -0.000001 0.000153 0.000092 -0.000000 0.000000 2 C -0.000310 -0.000120 -0.001957 -0.005504 0.000005 -0.000000 3 C 0.007615 0.006141 -0.030197 0.007644 -0.000151 0.000003 4 C -0.000323 -0.000298 0.003210 0.004621 0.000004 -0.000000 5 N 0.000002 -0.000019 -0.000263 -0.000423 0.000000 0.000000 6 C 0.000000 0.000000 -0.000019 0.000019 -0.000000 0.000000 7 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 8 H 0.000000 0.000000 -0.000012 0.000006 0.000000 -0.000000 9 O -0.000275 -0.000297 0.007314 -0.002098 0.000008 0.000000 10 N -0.099635 -0.092539 0.195029 -0.091864 0.008288 -0.000152 11 C 0.264200 -0.010202 -0.063725 0.000350 0.011708 -0.000349 12 O -0.075636 0.003680 0.000058 -0.000020 -0.000064 -0.000002 13 C 5.034965 0.461346 -0.013532 0.003266 -0.057851 -0.038782 14 C 0.461346 5.012621 0.284597 -0.072223 0.496164 -0.008613 15 C -0.013532 0.284597 4.490292 0.573182 -0.070948 0.006931 16 O 0.003266 -0.072223 0.573182 8.051923 0.002730 0.000179 17 C -0.057851 0.496164 -0.070948 0.002730 5.065555 0.479591 18 C -0.038782 -0.008613 0.006931 0.000179 0.479591 4.895996 19 C -0.009139 -0.038011 -0.000254 -0.000000 -0.022844 0.530266 20 C 0.499989 -0.059164 0.011325 -0.000073 -0.056383 -0.022506 21 H -0.034619 0.004914 -0.000202 0.000000 0.000465 0.003783 22 H 0.002354 0.001039 0.000012 0.000000 0.003963 -0.038452 23 H 0.001043 0.002308 -0.000136 0.000001 -0.038320 0.362458 24 H 0.004891 -0.035374 -0.004810 0.004128 0.357003 -0.042778 25 H 0.001165 -0.000148 0.003362 -0.000032 0.000007 -0.000000 26 H -0.000030 0.000313 0.004447 0.011234 -0.000004 -0.000000 27 H -0.000006 -0.000034 -0.000000 0.000080 -0.000001 0.000000 28 H -0.000000 0.000000 -0.000001 -0.000003 0.000000 -0.000000 29 H -0.000000 0.000000 -0.000001 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 3 C 0.000001 -0.000147 -0.000002 -0.000000 -0.000000 -0.000004 4 C 0.000000 0.000003 -0.000000 0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 7 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 10 N -0.000133 0.007651 0.000253 0.000001 0.000001 0.000272 11 C 0.006935 -0.073507 -0.004527 -0.000135 0.000012 -0.000175 12 O 0.000186 0.002249 0.004098 0.000001 -0.000000 0.000000 13 C -0.009139 0.499989 -0.034619 0.002354 0.001043 0.004891 14 C -0.038011 -0.059164 0.004914 0.001039 0.002308 -0.035374 15 C -0.000254 0.011325 -0.000202 0.000012 -0.000136 -0.004810 16 O -0.000000 -0.000073 0.000000 0.000000 0.000001 0.004128 17 C -0.022844 -0.056383 0.000465 0.003963 -0.038320 0.357003 18 C 0.530266 -0.022506 0.003783 -0.038452 0.362458 -0.042778 19 C 4.894711 0.481087 -0.042433 0.362418 -0.038467 0.003832 20 C 0.481087 5.066232 0.355889 -0.038397 0.003952 0.000414 21 H -0.042433 0.355889 0.548071 -0.003883 -0.000143 0.000017 22 H 0.362418 -0.038397 -0.003883 0.565500 -0.005013 -0.000142 23 H -0.038467 0.003952 -0.000143 -0.005013 0.565271 -0.003878 24 H 0.003832 0.000414 0.000017 -0.000142 -0.003878 0.547819 25 H -0.000000 -0.000028 -0.000003 -0.000000 0.000000 -0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 27 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000805 -0.034051 -0.023604 0.357923 0.359947 2 C -0.037530 0.375096 0.362336 -0.034857 -0.025746 3 C 0.359605 -0.035164 -0.029018 -0.002887 0.003750 4 C -0.029864 -0.003813 0.003593 -0.000208 0.000083 5 N 0.001481 0.000877 -0.000259 0.001057 0.004108 6 C -0.000217 -0.001824 0.003105 -0.027287 -0.024317 7 O 0.000002 0.000102 -0.000059 -0.000173 0.002123 8 H -0.000236 -0.000159 0.000028 -0.000234 -0.000157 9 O -0.000600 0.000048 -0.000065 0.000001 0.000003 10 N -0.042900 -0.006775 -0.000195 0.000014 -0.000071 11 C -0.000085 -0.000187 0.000647 -0.000013 0.000000 12 O 0.020431 -0.000011 0.000074 -0.000006 0.000000 13 C 0.001165 -0.000030 -0.000006 -0.000000 -0.000000 14 C -0.000148 0.000313 -0.000034 0.000000 0.000000 15 C 0.003362 0.004447 -0.000000 -0.000001 -0.000001 16 O -0.000032 0.011234 0.000080 -0.000003 -0.000001 17 C 0.000007 -0.000004 -0.000001 0.000000 0.000000 18 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000028 0.000000 -0.000000 -0.000000 0.000000 21 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 25 H 0.515034 0.004193 -0.004919 0.004281 -0.000074 26 H 0.004193 0.520956 -0.030859 0.004463 -0.003179 27 H -0.004919 -0.030859 0.563458 -0.005299 -0.002306 28 H 0.004281 0.004463 -0.005299 0.543318 -0.023311 29 H -0.000074 -0.003179 -0.002306 -0.023311 0.518051 Mulliken charges: 1 1 C -0.376626 2 C -0.296432 3 C -0.080626 4 C 0.636123 5 N -0.644984 6 C 0.603745 7 O -0.466676 8 H 0.352006 9 O -0.470966 10 N -0.540352 11 C 0.586413 12 O -0.479115 13 C 0.049298 14 C 0.043918 15 C 0.606145 16 O -0.487215 17 C -0.178923 18 C -0.127575 19 C -0.128153 20 C -0.178586 21 H 0.168320 22 H 0.150734 23 H 0.150911 24 H 0.168787 25 H 0.207880 26 H 0.194326 27 H 0.163305 28 H 0.183220 29 H 0.191097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002309 2 C 0.061199 3 C 0.127254 4 C 0.636123 5 N -0.292977 6 C 0.603745 7 O -0.466676 9 O -0.470966 10 N -0.540352 11 C 0.586413 12 O -0.479115 13 C 0.049298 14 C 0.043918 15 C 0.606145 16 O -0.487215 17 C -0.010136 18 C 0.023336 19 C 0.022581 20 C -0.010266 APT charges: 1 1 C -0.000350 2 C 0.042042 3 C 0.317762 4 C 1.064996 5 N -0.884938 6 C 1.122190 7 O -0.791686 8 H 0.185309 9 O -0.746983 10 N -0.930912 11 C 1.146053 12 O -0.739182 13 C -0.190871 14 C -0.188395 15 C 1.116274 16 O -0.733119 17 C -0.001612 18 C -0.003320 19 C -0.004399 20 C 0.004920 21 H 0.058665 22 H 0.026720 23 H 0.026780 24 H 0.059844 25 H 0.034524 26 H 0.027801 27 H -0.015081 28 H -0.001709 29 H -0.001323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003381 2 C 0.054762 3 C 0.352285 4 C 1.064996 5 N -0.699630 6 C 1.122190 7 O -0.791686 9 O -0.746983 10 N -0.930912 11 C 1.146053 12 O -0.739182 13 C -0.190871 14 C -0.188395 15 C 1.116274 16 O -0.733119 17 C 0.058232 18 C 0.023460 19 C 0.022321 20 C 0.063585 Electronic spatial extent (au): = 5326.4939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9303 Y= 0.5998 Z= -2.1612 Tot= 4.5253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.1178 YY= -111.6988 ZZ= -107.3145 XY= -7.5943 XZ= 1.8978 YZ= -1.4667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9259 YY= -5.6551 ZZ= -1.2708 XY= -7.5943 XZ= 1.8978 YZ= -1.4667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 204.5968 YYY= -16.6883 ZZZ= -5.0348 XYY= -1.9932 XXY= 12.7718 XXZ= 7.5685 XZZ= -32.4259 YZZ= 1.1080 YYZ= 3.2711 XYZ= 7.5579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5890.8904 YYYY= -889.9161 ZZZZ= -518.9333 XXXY= -107.5919 XXXZ= 6.8095 YYYX= -24.0633 YYYZ= -6.9257 ZZZX= -11.7666 ZZZY= -2.1048 XXYY= -972.3031 XXZZ= -985.0800 YYZZ= -221.8475 XXYZ= -4.0595 YYXZ= -8.3761 ZZXY= 18.2771 N-N= 1.390579955039D+03 E-N=-4.906518303887D+03 KE= 9.035765541647D+02 Exact polarizability: 222.995 0.406 141.544 12.823 3.001 90.897 Approx polarizability: 310.158 8.608 276.499 26.671 12.901 142.326 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 --- -2.3901 -0.0010 -0.0006 -0.0005 1.7102 3.7670 Low frequencies --- 33.6460 40.8661 55.1088 Diagonal vibrational polarizability: 46.4164945 27.8421215 40.5109331 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 -- 33.6451 40.8657 55.1085 Red. masses -- 6.9921 8.1350 6.2624 Frc consts -- 0.0047 0.0080 0.0112 IR Inten -- 0.6306 0.4517 1.3748 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.02 0.05 -0.03 -0.07 0.04 -0.17 -0.09 2 6 0.09 0.12 0.06 0.03 -0.18 0.01 0.05 -0.16 -0.00 3 6 0.01 0.03 0.14 0.00 -0.14 0.02 0.00 -0.00 -0.02 4 6 -0.08 -0.03 0.06 -0.05 -0.10 0.01 -0.04 0.16 0.04 5 7 -0.07 -0.08 -0.06 -0.09 0.07 -0.00 -0.04 0.15 0.03 6 6 0.00 -0.04 -0.12 -0.06 0.18 -0.01 0.00 -0.03 -0.04 7 8 0.01 -0.10 -0.23 -0.12 0.42 0.02 0.01 -0.07 -0.06 8 1 -0.12 -0.14 -0.12 -0.16 0.16 0.01 -0.07 0.25 0.07 9 8 -0.16 -0.05 0.11 -0.09 -0.20 0.01 -0.08 0.30 0.10 10 7 0.00 0.01 0.19 0.01 -0.11 0.07 0.00 -0.02 0.05 11 6 0.03 0.02 0.04 -0.04 -0.06 0.04 -0.00 -0.03 0.14 12 8 0.05 0.03 -0.02 -0.09 -0.07 0.03 -0.01 -0.05 0.24 13 6 0.03 0.01 -0.03 -0.00 0.01 0.01 0.00 -0.03 0.07 14 6 -0.00 -0.00 0.06 0.07 -0.00 0.01 0.01 -0.01 -0.04 15 6 -0.01 0.01 0.18 0.07 -0.08 0.04 0.01 -0.01 -0.02 16 8 -0.04 0.01 0.25 0.13 -0.11 0.03 0.01 -0.01 -0.05 17 6 -0.01 -0.01 -0.00 0.12 0.06 -0.03 0.01 0.00 -0.18 18 6 0.01 -0.01 -0.16 0.10 0.13 -0.08 0.02 -0.00 -0.19 19 6 0.04 -0.00 -0.25 0.03 0.14 -0.08 0.01 -0.02 -0.06 20 6 0.05 0.01 -0.19 -0.03 0.08 -0.04 0.00 -0.03 0.07 21 1 0.07 0.01 -0.26 -0.08 0.09 -0.05 0.00 -0.04 0.17 22 1 0.05 -0.00 -0.38 0.01 0.20 -0.12 0.01 -0.02 -0.07 23 1 0.00 -0.02 -0.21 0.13 0.18 -0.11 0.02 0.01 -0.30 24 1 -0.03 -0.02 0.07 0.17 0.05 -0.03 0.02 0.01 -0.27 25 1 0.02 0.03 0.19 -0.01 -0.14 -0.02 0.00 0.01 -0.15 26 1 0.11 0.14 -0.01 -0.05 -0.21 0.10 0.07 -0.18 0.12 27 1 0.14 0.19 0.13 0.12 -0.28 -0.01 0.07 -0.25 -0.05 28 1 0.05 0.08 0.07 0.15 -0.01 -0.20 0.01 -0.17 -0.23 29 1 0.13 0.16 -0.09 0.05 -0.08 -0.04 0.08 -0.29 -0.07 4 5 6 A A A Frequencies -- 120.2688 134.3631 135.0996 Red. masses -- 6.3124 8.5133 5.9643 Frc consts -- 0.0538 0.0906 0.0641 IR Inten -- 4.2227 2.8750 2.3650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.22 0.12 -0.00 -0.07 -0.04 -0.05 0.21 0.06 2 6 -0.04 0.06 0.08 0.01 -0.06 0.02 -0.09 0.08 -0.09 3 6 0.01 -0.04 0.07 0.00 0.03 0.00 0.01 -0.01 -0.13 4 6 -0.06 0.06 0.10 0.00 0.04 0.00 0.04 0.05 -0.09 5 7 -0.08 0.14 0.08 -0.10 0.49 0.17 0.05 0.02 -0.03 6 6 -0.03 0.05 0.01 -0.01 0.05 0.01 0.01 0.04 0.00 7 8 0.01 -0.15 -0.11 0.05 -0.22 -0.07 0.04 -0.06 0.00 8 1 -0.10 0.10 0.05 -0.09 0.44 0.15 0.10 -0.03 -0.04 9 8 -0.11 0.08 0.13 0.07 -0.33 -0.13 0.09 0.11 -0.11 10 7 0.00 -0.12 0.06 -0.00 0.04 0.00 -0.00 -0.08 -0.15 11 6 -0.01 -0.08 -0.07 0.01 0.02 0.03 -0.05 -0.09 0.05 12 8 -0.04 -0.07 -0.19 0.01 0.02 0.10 -0.10 -0.13 0.24 13 6 0.00 -0.04 -0.05 0.00 0.02 -0.02 -0.03 -0.04 0.03 14 6 0.05 -0.04 -0.08 -0.02 0.01 0.06 0.01 -0.06 0.09 15 6 0.05 -0.10 -0.08 -0.01 0.03 0.01 0.01 -0.09 0.04 16 8 0.10 -0.11 -0.19 -0.01 0.04 -0.07 0.02 -0.12 0.15 17 6 0.10 0.01 -0.04 -0.04 -0.01 0.12 0.05 -0.01 0.11 18 6 0.07 0.06 0.06 -0.02 -0.02 0.05 0.04 0.06 -0.00 19 6 0.01 0.06 0.10 0.01 -0.01 -0.09 -0.01 0.09 -0.11 20 6 -0.03 0.02 0.03 0.02 0.01 -0.11 -0.05 0.03 -0.08 21 1 -0.09 0.02 0.06 0.04 0.02 -0.20 -0.10 0.05 -0.15 22 1 -0.01 0.10 0.18 0.02 -0.01 -0.17 -0.02 0.14 -0.22 23 1 0.10 0.09 0.10 -0.04 -0.04 0.09 0.07 0.10 -0.01 24 1 0.16 0.00 -0.07 -0.06 -0.02 0.21 0.10 -0.03 0.18 25 1 0.11 -0.03 0.06 -0.03 0.03 -0.04 0.09 -0.01 -0.11 26 1 -0.16 0.04 0.04 0.03 -0.07 0.09 -0.20 0.07 -0.15 27 1 0.01 0.04 0.09 0.02 -0.11 -0.01 -0.11 0.08 -0.10 28 1 0.15 0.24 0.33 -0.02 -0.06 -0.16 0.08 0.22 0.26 29 1 -0.05 0.45 0.06 0.03 -0.17 -0.01 -0.16 0.42 0.05 7 8 9 A A A Frequencies -- 145.9291 185.8899 215.1756 Red. masses -- 5.9517 7.1723 2.6063 Frc consts -- 0.0747 0.1460 0.0711 IR Inten -- 0.5949 1.9788 0.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.01 0.01 0.01 -0.10 -0.12 -0.06 2 6 -0.02 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.22 -0.04 3 6 0.00 0.00 -0.04 -0.00 0.01 -0.04 -0.00 0.06 0.02 4 6 0.02 0.00 -0.04 0.01 0.01 -0.03 -0.03 0.02 -0.02 5 7 -0.00 0.13 0.03 0.02 -0.02 -0.01 -0.04 0.04 -0.00 6 6 0.01 0.03 0.00 0.01 -0.00 0.01 -0.06 -0.04 0.01 7 8 0.03 -0.06 -0.01 0.01 -0.00 0.04 -0.06 0.00 0.08 8 1 0.02 0.08 0.02 0.04 -0.03 -0.00 -0.03 0.09 0.03 9 8 0.07 -0.10 -0.09 0.04 0.03 -0.05 -0.05 0.00 -0.01 10 7 -0.00 -0.00 -0.05 -0.00 -0.01 0.05 0.01 -0.03 -0.01 11 6 -0.01 -0.00 -0.03 -0.01 -0.01 0.09 0.03 -0.05 -0.00 12 8 -0.01 0.01 -0.16 0.00 0.03 -0.23 0.07 -0.04 0.00 13 6 -0.02 -0.02 0.11 -0.03 -0.05 0.36 0.02 -0.04 -0.00 14 6 -0.00 0.00 -0.05 -0.03 -0.05 0.36 0.03 -0.04 0.00 15 6 -0.01 -0.02 0.08 -0.01 -0.02 0.08 0.02 -0.04 0.00 16 8 -0.04 -0.04 0.31 0.02 0.02 -0.24 0.02 -0.04 0.01 17 6 0.02 0.03 -0.24 -0.02 -0.02 0.13 0.07 -0.01 0.00 18 6 0.01 0.04 -0.19 0.01 0.02 -0.19 0.06 0.03 0.00 19 6 -0.02 -0.00 0.13 0.01 0.02 -0.19 0.03 0.04 0.01 20 6 -0.04 -0.03 0.26 -0.02 -0.02 0.13 0.00 0.00 0.01 21 1 -0.06 -0.05 0.45 -0.01 -0.01 0.07 -0.04 0.01 0.01 22 1 -0.03 -0.01 0.24 0.03 0.06 -0.47 0.02 0.07 0.01 23 1 0.03 0.06 -0.36 0.03 0.06 -0.47 0.08 0.06 0.00 24 1 0.04 0.05 -0.43 -0.01 -0.01 0.07 0.12 -0.01 0.00 25 1 0.01 0.01 -0.05 0.00 0.01 -0.05 0.08 0.05 0.12 26 1 -0.05 0.00 -0.02 -0.01 0.02 -0.05 0.18 0.30 -0.27 27 1 -0.02 -0.01 -0.04 -0.03 0.02 -0.04 -0.12 0.47 0.07 28 1 0.02 0.05 0.03 -0.01 0.01 0.03 -0.38 -0.15 -0.22 29 1 -0.04 0.08 0.01 -0.03 0.03 0.01 0.03 -0.37 -0.04 10 11 12 A A A Frequencies -- 222.4933 254.2588 350.9129 Red. masses -- 5.8530 6.5668 9.5769 Frc consts -- 0.1707 0.2501 0.6948 IR Inten -- 0.2333 0.9839 22.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.07 -0.08 0.01 0.02 0.02 0.01 -0.00 0.04 2 6 0.18 0.13 -0.01 -0.02 -0.13 0.03 0.02 -0.02 0.01 3 6 0.03 0.02 0.09 -0.00 0.00 -0.01 -0.06 0.14 -0.01 4 6 0.09 -0.00 0.08 -0.01 0.00 -0.00 -0.06 0.14 -0.09 5 7 0.11 0.03 0.05 -0.00 -0.03 -0.01 -0.02 -0.07 0.01 6 6 0.19 0.02 -0.02 -0.01 0.00 -0.00 -0.04 -0.01 0.03 7 8 0.17 0.08 -0.05 -0.01 -0.01 -0.01 -0.05 0.01 -0.02 8 1 0.03 0.06 0.03 0.01 -0.06 -0.02 0.07 -0.21 -0.02 9 8 0.13 0.01 0.06 -0.01 -0.02 -0.01 0.20 0.06 -0.29 10 7 -0.04 -0.06 0.06 0.01 0.03 0.00 -0.07 -0.04 0.39 11 6 -0.09 -0.06 -0.01 0.08 -0.06 0.00 0.00 -0.04 0.12 12 8 -0.16 -0.07 -0.04 0.34 -0.01 0.02 0.22 0.03 -0.01 13 6 -0.11 -0.04 -0.03 -0.03 -0.15 -0.02 -0.06 -0.02 -0.06 14 6 -0.09 -0.06 -0.03 -0.02 -0.15 -0.02 -0.05 0.01 -0.04 15 6 -0.09 -0.07 -0.01 -0.10 -0.03 -0.02 -0.00 -0.05 0.14 16 8 -0.14 -0.04 -0.05 -0.32 0.11 -0.03 0.25 -0.17 -0.04 17 6 -0.05 -0.01 -0.01 0.13 -0.01 0.01 -0.09 -0.00 -0.13 18 6 -0.08 0.06 0.02 0.08 0.17 0.03 -0.13 0.02 0.06 19 6 -0.13 0.07 0.01 -0.02 0.18 0.02 -0.13 0.02 0.07 20 6 -0.16 0.03 -0.02 -0.12 0.03 -0.01 -0.10 0.05 -0.12 21 1 -0.23 0.04 -0.02 -0.32 0.07 -0.02 -0.14 0.06 -0.19 22 1 -0.14 0.10 0.04 -0.05 0.28 0.02 -0.14 -0.01 0.19 23 1 -0.05 0.10 0.05 0.14 0.24 0.04 -0.11 0.03 0.18 24 1 0.01 -0.02 -0.01 0.33 -0.04 0.02 -0.09 0.01 -0.19 25 1 0.08 0.02 0.15 -0.05 0.01 -0.08 0.00 0.16 -0.12 26 1 0.32 0.18 -0.15 -0.11 -0.17 0.19 0.02 -0.04 0.16 27 1 0.20 0.31 0.12 0.02 -0.28 -0.05 -0.02 -0.13 -0.08 28 1 -0.00 -0.08 -0.21 0.12 0.03 0.06 0.03 0.00 0.04 29 1 0.22 -0.25 -0.04 -0.03 0.10 0.01 -0.00 0.02 0.03 13 14 15 A A A Frequencies -- 357.8855 387.0412 402.4650 Red. masses -- 9.4964 4.0082 5.2336 Frc consts -- 0.7166 0.3538 0.4995 IR Inten -- 4.5111 11.0488 11.6034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.06 -0.06 0.12 0.01 0.07 -0.07 2 6 -0.02 0.01 0.08 0.03 0.03 -0.14 0.02 -0.02 -0.22 3 6 -0.01 0.02 0.06 -0.04 -0.18 -0.06 0.02 -0.19 -0.10 4 6 0.05 -0.03 0.11 -0.03 -0.14 0.01 -0.00 -0.11 -0.06 5 7 0.04 0.00 -0.02 -0.10 0.00 0.20 0.04 0.08 -0.06 6 6 0.05 0.04 -0.03 0.01 -0.09 0.07 0.08 0.02 -0.03 7 8 0.06 0.01 -0.04 -0.06 0.08 -0.18 0.12 -0.06 0.24 8 1 -0.03 0.00 -0.05 -0.12 0.18 0.29 -0.04 0.23 -0.03 9 8 -0.08 -0.06 0.19 0.09 0.09 -0.01 -0.18 -0.01 0.08 10 7 -0.03 0.05 -0.33 -0.01 0.00 -0.03 0.02 -0.02 0.11 11 6 0.04 0.01 -0.10 0.00 0.02 -0.00 0.00 0.02 0.07 12 8 0.33 0.04 0.06 0.08 0.04 0.01 0.09 0.05 -0.00 13 6 -0.09 -0.01 0.02 -0.00 0.01 0.00 -0.02 0.01 0.04 14 6 -0.09 0.02 0.03 0.00 0.02 -0.00 -0.02 0.02 0.04 15 6 0.03 0.00 -0.10 0.02 0.03 -0.02 0.02 0.01 0.06 16 8 0.30 -0.18 0.04 0.00 0.03 0.01 0.01 0.02 -0.01 17 6 -0.17 -0.03 0.09 -0.02 0.00 0.02 -0.05 0.01 -0.12 18 6 -0.20 0.04 -0.07 -0.02 -0.00 -0.01 -0.07 -0.00 0.05 19 6 -0.20 0.05 -0.07 -0.01 -0.00 -0.01 -0.06 -0.00 0.05 20 6 -0.16 0.06 0.10 -0.00 0.01 0.02 -0.03 0.04 -0.11 21 1 -0.21 0.05 0.16 0.01 0.00 0.03 -0.01 0.06 -0.25 22 1 -0.18 0.02 -0.16 -0.01 -0.01 -0.03 -0.06 -0.03 0.11 23 1 -0.16 0.09 -0.16 -0.02 -0.00 -0.01 -0.07 -0.00 0.12 24 1 -0.21 -0.03 0.15 -0.04 0.00 0.03 -0.06 0.03 -0.26 25 1 -0.03 0.02 0.11 -0.14 -0.20 0.04 -0.09 -0.20 -0.07 26 1 -0.01 -0.01 0.15 0.12 0.11 -0.50 -0.02 0.02 -0.47 27 1 0.07 -0.06 0.09 -0.10 0.36 0.01 0.01 0.18 -0.10 28 1 -0.05 0.00 -0.15 0.11 -0.06 0.31 0.16 0.08 0.10 29 1 0.04 -0.11 -0.03 -0.07 0.12 0.14 -0.11 0.26 -0.07 16 17 18 A A A Frequencies -- 424.1272 464.7356 468.2735 Red. masses -- 3.5309 4.4367 4.9610 Frc consts -- 0.3742 0.5646 0.6409 IR Inten -- 0.1864 33.0658 0.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.00 -0.20 0.08 -0.18 0.03 -0.01 0.02 2 6 0.04 -0.01 -0.06 -0.20 -0.00 -0.03 0.03 0.00 0.01 3 6 0.01 -0.02 -0.03 -0.11 -0.14 0.05 0.02 0.02 -0.00 4 6 -0.03 0.00 -0.05 0.06 -0.11 0.10 -0.01 0.02 -0.02 5 7 -0.00 0.02 -0.02 0.04 -0.00 -0.01 -0.01 0.00 -0.00 6 6 0.01 -0.01 -0.00 0.02 0.14 -0.05 -0.01 -0.02 0.01 7 8 0.02 -0.02 0.09 0.07 -0.02 -0.07 -0.01 -0.00 0.01 8 1 0.00 0.03 -0.01 -0.12 -0.03 -0.10 0.02 -0.00 0.00 9 8 -0.04 0.00 -0.04 0.18 0.05 0.08 -0.02 -0.01 -0.01 10 7 0.00 -0.02 0.15 -0.06 -0.02 0.10 0.01 0.00 -0.01 11 6 0.00 0.01 -0.02 -0.03 0.01 0.05 -0.01 -0.02 0.16 12 8 0.01 0.00 0.01 0.05 0.03 -0.01 -0.00 0.01 -0.08 13 6 0.01 0.02 -0.17 0.00 0.01 -0.00 -0.02 -0.04 0.27 14 6 0.01 0.02 -0.17 0.02 0.02 -0.07 0.02 0.03 -0.26 15 6 0.01 0.00 -0.02 -0.00 0.01 0.01 0.01 0.02 -0.17 16 8 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.08 17 6 -0.03 -0.03 0.21 0.03 0.01 0.02 -0.00 0.00 -0.06 18 6 -0.01 0.01 -0.10 0.04 -0.02 0.02 -0.03 -0.03 0.25 19 6 -0.01 0.01 -0.10 0.05 -0.01 -0.04 0.01 0.03 -0.25 20 6 -0.03 -0.02 0.21 0.03 -0.03 0.03 -0.01 -0.00 0.05 21 1 -0.06 -0.07 0.58 0.04 -0.04 0.09 -0.01 -0.00 0.05 22 1 -0.00 0.02 -0.16 0.04 0.01 -0.06 0.04 0.07 -0.55 23 1 -0.00 0.02 -0.15 0.03 -0.04 0.07 -0.05 -0.06 0.55 24 1 -0.06 -0.07 0.58 0.02 0.01 0.08 0.00 0.00 -0.08 25 1 -0.01 -0.02 -0.04 -0.17 -0.15 0.12 0.03 0.03 -0.02 26 1 0.03 -0.00 -0.10 -0.34 -0.02 -0.05 0.04 0.00 0.02 27 1 0.02 0.03 -0.04 -0.04 -0.05 0.02 0.01 -0.00 0.00 28 1 0.09 0.02 0.07 -0.34 0.07 -0.49 0.04 -0.01 0.05 29 1 -0.01 0.11 -0.02 -0.17 -0.28 -0.05 0.03 0.03 0.00 19 20 21 A A A Frequencies -- 525.4087 536.0957 565.2052 Red. masses -- 5.8115 7.1341 4.0145 Frc consts -- 0.9452 1.2080 0.7556 IR Inten -- 6.8377 8.5502 23.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.01 -0.01 0.01 -0.07 -0.02 0.09 2 6 -0.04 -0.01 -0.17 -0.02 -0.00 -0.02 -0.07 0.00 -0.04 3 6 -0.16 0.14 -0.11 0.01 -0.01 -0.02 0.11 -0.01 -0.09 4 6 -0.15 0.13 0.05 -0.01 0.02 0.01 0.05 0.05 -0.04 5 7 -0.01 -0.11 0.15 0.01 -0.02 0.02 0.05 -0.04 0.03 6 6 0.19 0.09 0.14 0.02 0.02 0.03 0.01 0.12 0.14 7 8 0.20 0.03 -0.05 0.02 0.00 -0.02 0.02 -0.01 -0.13 8 1 0.05 -0.44 0.02 0.03 -0.08 0.00 0.24 -0.25 0.01 9 8 -0.16 -0.09 -0.01 -0.02 -0.01 0.00 -0.09 -0.03 0.03 10 7 -0.13 0.05 -0.02 -0.01 -0.14 -0.00 0.11 -0.03 0.06 11 6 -0.07 0.03 -0.00 0.13 -0.14 -0.00 0.06 -0.06 0.02 12 8 0.01 0.05 0.01 0.09 -0.18 -0.02 -0.04 -0.08 -0.02 13 6 -0.03 -0.03 -0.01 0.17 0.13 0.03 0.04 -0.00 -0.01 14 6 -0.02 -0.01 -0.01 -0.12 0.17 0.01 0.07 -0.02 -0.01 15 6 -0.08 -0.00 -0.01 -0.16 -0.09 -0.02 0.11 0.05 0.04 16 8 0.04 -0.07 -0.00 -0.14 -0.14 -0.03 0.00 0.14 0.01 17 6 0.09 0.05 0.01 -0.21 0.21 0.01 -0.04 -0.12 -0.02 18 6 0.13 -0.02 0.01 -0.17 0.11 0.00 -0.10 -0.00 -0.01 19 6 0.11 -0.02 0.00 0.18 0.05 0.02 -0.14 0.02 -0.01 20 6 0.03 -0.10 -0.01 0.26 0.15 0.04 -0.04 0.11 0.01 21 1 0.03 -0.10 -0.01 0.30 0.14 0.05 -0.05 0.11 0.03 22 1 0.08 0.06 0.01 0.27 -0.18 -0.00 -0.11 -0.06 -0.00 23 1 0.09 -0.06 0.01 -0.32 -0.07 -0.03 -0.03 0.09 0.02 24 1 0.12 0.04 0.01 -0.25 0.22 0.01 -0.07 -0.11 0.00 25 1 -0.15 0.16 -0.27 0.10 0.00 -0.06 0.19 0.00 -0.15 26 1 -0.00 -0.02 -0.08 -0.04 -0.01 -0.02 -0.14 -0.01 -0.05 27 1 -0.06 -0.04 -0.20 -0.03 -0.02 -0.04 -0.19 -0.03 -0.12 28 1 0.01 -0.01 -0.17 -0.04 -0.01 -0.06 -0.26 -0.03 -0.31 29 1 -0.17 -0.23 0.26 -0.03 -0.09 0.06 -0.08 -0.44 0.27 22 23 24 A A A Frequencies -- 594.9194 612.2396 655.1016 Red. masses -- 4.0353 7.3234 3.5904 Frc consts -- 0.8415 1.6174 0.9078 IR Inten -- 2.1957 31.1125 4.4496 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 -0.05 -0.01 -0.01 0.12 0.03 0.02 -0.09 2 6 0.15 0.01 0.06 0.02 0.01 0.07 0.08 -0.04 -0.17 3 6 -0.03 -0.08 0.06 0.18 -0.09 -0.04 0.04 0.01 -0.05 4 6 -0.13 -0.12 -0.05 0.11 -0.06 -0.14 0.02 0.17 0.20 5 7 -0.13 -0.07 0.05 0.07 0.02 -0.05 -0.03 -0.04 0.02 6 6 -0.07 0.23 0.09 -0.06 0.13 0.12 -0.15 0.07 0.01 7 8 0.02 -0.12 0.09 -0.05 -0.05 -0.08 -0.14 -0.06 0.03 8 1 -0.15 -0.29 -0.06 0.27 -0.02 0.02 0.04 -0.57 -0.20 9 8 0.01 0.10 -0.12 -0.08 0.03 -0.00 0.11 -0.08 0.11 10 7 -0.01 -0.00 -0.07 0.11 -0.04 0.02 0.04 -0.00 -0.01 11 6 -0.00 -0.02 -0.04 -0.00 0.24 0.05 0.02 0.04 -0.00 12 8 0.01 -0.03 0.00 -0.00 0.30 0.04 -0.01 0.04 0.01 13 6 0.01 0.00 0.02 -0.09 0.06 -0.01 0.00 0.01 0.00 14 6 0.01 0.01 0.03 -0.08 -0.00 -0.02 0.00 -0.01 0.00 15 6 0.02 0.03 -0.05 -0.05 -0.23 -0.02 0.01 -0.04 -0.00 16 8 0.00 0.04 0.02 -0.11 -0.25 -0.04 -0.02 -0.03 -0.00 17 6 -0.00 -0.01 0.00 0.00 0.11 0.01 -0.00 -0.01 -0.01 18 6 -0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 -0.00 0.01 0.04 -0.03 -0.00 -0.01 0.00 -0.00 20 6 0.01 0.02 -0.00 -0.04 -0.10 -0.02 -0.00 0.01 0.00 21 1 0.02 0.02 -0.05 -0.01 -0.10 0.01 -0.00 0.01 0.00 22 1 -0.00 -0.01 -0.02 0.00 0.06 0.02 -0.01 -0.01 -0.01 23 1 -0.00 0.01 -0.04 0.00 -0.07 0.00 -0.00 0.01 0.01 24 1 -0.01 -0.00 -0.04 -0.00 0.10 0.03 -0.00 -0.01 -0.01 25 1 -0.06 -0.10 0.18 0.15 -0.10 0.05 0.08 0.05 -0.32 26 1 0.12 0.01 0.07 -0.05 0.01 -0.00 0.18 0.01 -0.36 27 1 0.25 -0.01 0.09 -0.09 0.02 0.03 0.04 0.18 -0.05 28 1 0.07 0.11 -0.56 -0.18 -0.02 -0.30 0.24 0.06 -0.10 29 1 0.24 -0.32 0.03 0.11 -0.41 0.21 -0.05 0.16 -0.10 25 26 27 A A A Frequencies -- 678.5695 704.0486 708.8197 Red. masses -- 5.2464 6.4179 6.3825 Frc consts -- 1.4233 1.8743 1.8893 IR Inten -- 0.0389 2.3912 3.0172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.04 0.04 -0.08 0.02 -0.03 0.04 2 6 0.00 0.00 -0.01 -0.06 0.04 0.02 -0.00 -0.00 0.06 3 6 0.00 0.01 -0.00 -0.02 -0.00 0.03 0.01 -0.08 0.02 4 6 0.01 0.00 0.00 -0.15 0.06 0.07 -0.01 0.13 0.02 5 7 0.00 0.00 -0.00 -0.11 -0.05 0.08 0.03 0.02 -0.05 6 6 -0.00 -0.00 -0.00 0.11 -0.12 -0.08 0.01 -0.01 -0.01 7 8 -0.00 0.00 -0.00 0.10 0.06 0.05 0.00 0.01 -0.00 8 1 0.01 -0.01 -0.01 -0.28 -0.00 0.02 0.13 -0.25 -0.15 9 8 0.00 -0.00 0.01 0.02 -0.00 -0.08 -0.01 -0.02 -0.03 10 7 0.00 0.01 0.00 0.06 -0.08 -0.00 -0.05 -0.15 -0.02 11 6 -0.01 -0.03 0.27 0.01 0.12 -0.05 -0.18 -0.13 -0.03 12 8 -0.01 0.01 -0.08 -0.00 0.14 0.04 0.16 -0.08 0.00 13 6 -0.00 -0.03 0.13 0.08 0.13 0.05 -0.16 0.20 0.04 14 6 -0.00 0.00 -0.14 0.16 -0.02 0.03 0.10 0.23 0.02 15 6 0.01 0.04 -0.26 0.07 -0.18 -0.10 0.12 -0.04 -0.03 16 8 0.01 -0.01 0.07 -0.15 -0.11 -0.00 -0.09 0.08 0.01 17 6 -0.02 -0.03 0.21 0.04 -0.21 -0.01 0.06 0.21 0.05 18 6 0.01 0.04 -0.22 -0.03 -0.07 -0.01 0.18 -0.16 -0.02 19 6 -0.01 -0.02 0.22 -0.15 -0.02 0.00 -0.14 -0.14 -0.01 20 6 0.02 0.02 -0.21 0.07 0.26 0.04 -0.10 -0.02 -0.02 21 1 0.01 0.04 -0.34 0.25 0.25 -0.07 0.21 -0.07 -0.05 22 1 -0.02 -0.05 0.43 -0.08 -0.18 -0.13 -0.21 0.06 -0.01 23 1 0.02 0.06 -0.42 0.14 0.14 -0.09 0.15 -0.19 -0.07 24 1 -0.01 -0.05 0.35 -0.03 -0.19 -0.12 -0.28 0.28 0.01 25 1 -0.01 0.01 -0.02 0.12 0.02 -0.00 0.17 -0.04 -0.11 26 1 -0.01 -0.00 -0.00 -0.20 -0.02 0.19 0.04 0.04 -0.11 27 1 -0.00 -0.00 -0.01 0.08 -0.17 -0.05 -0.03 0.16 0.16 28 1 -0.00 0.00 0.00 -0.18 0.00 0.08 0.00 -0.03 0.05 29 1 -0.00 0.01 -0.00 -0.02 0.05 -0.10 0.05 -0.02 0.02 28 29 30 A A A Frequencies -- 725.3027 753.8294 768.6294 Red. masses -- 2.8527 1.5387 2.3299 Frc consts -- 0.8842 0.5152 0.8110 IR Inten -- 64.1868 46.6785 42.9786 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.06 -0.05 0.02 -0.07 0.07 2 6 0.01 0.01 0.01 0.03 0.03 -0.06 -0.01 -0.06 0.04 3 6 -0.01 0.02 -0.01 0.04 0.07 -0.05 -0.09 -0.02 0.04 4 6 -0.01 -0.01 0.01 0.00 -0.00 0.03 0.01 0.08 0.00 5 7 -0.02 -0.01 0.02 -0.01 -0.10 0.03 0.07 -0.05 -0.12 6 6 -0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.03 0.14 0.03 7 8 0.00 -0.00 0.01 -0.03 -0.03 -0.00 0.01 -0.04 -0.03 8 1 -0.05 0.04 0.03 -0.20 0.78 0.38 -0.05 0.60 0.14 9 8 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.02 -0.01 10 7 -0.00 0.01 -0.16 0.02 -0.01 0.02 -0.08 0.02 -0.01 11 6 -0.03 -0.03 0.22 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 12 8 0.01 0.02 -0.06 0.00 -0.02 0.00 0.01 0.01 0.00 13 6 0.01 0.04 -0.05 -0.02 0.02 0.00 0.03 0.02 0.01 14 6 0.03 0.02 -0.05 0.00 0.03 -0.00 0.04 -0.02 -0.01 15 6 -0.01 -0.05 0.22 0.01 -0.01 -0.01 -0.04 -0.00 0.00 16 8 -0.02 -0.00 -0.06 -0.01 0.00 0.00 -0.01 -0.02 -0.00 17 6 0.02 -0.02 -0.05 0.00 0.05 0.01 0.03 -0.09 -0.00 18 6 0.01 -0.02 -0.05 0.02 -0.02 0.00 0.00 -0.02 -0.00 19 6 -0.02 -0.00 -0.05 -0.02 -0.02 0.00 -0.01 0.01 0.01 20 6 0.01 0.05 -0.04 -0.03 -0.02 -0.00 0.05 0.09 0.02 21 1 0.02 -0.02 0.43 -0.00 -0.02 -0.03 0.10 0.09 -0.01 22 1 -0.06 -0.09 0.47 -0.04 0.03 -0.03 0.03 -0.06 -0.03 23 1 -0.00 -0.05 0.48 0.01 -0.03 -0.04 0.06 0.05 -0.02 24 1 -0.05 -0.07 0.42 -0.04 0.06 -0.01 0.04 -0.10 -0.02 25 1 0.01 0.01 0.01 0.09 0.07 -0.03 -0.17 -0.02 -0.06 26 1 0.01 0.00 0.06 -0.08 -0.03 0.15 0.24 0.04 -0.30 27 1 0.04 -0.03 -0.00 0.08 -0.20 -0.18 -0.13 0.34 0.24 28 1 0.01 0.01 -0.02 -0.06 0.05 -0.11 0.26 -0.02 0.02 29 1 0.04 -0.00 -0.02 0.02 -0.04 -0.02 -0.06 0.04 0.09 31 32 33 A A A Frequencies -- 785.8955 788.2587 801.5406 Red. masses -- 4.0972 6.5244 1.8117 Frc consts -- 1.4910 2.3885 0.6858 IR Inten -- 13.0796 0.3655 8.6775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.05 -0.01 0.09 -0.01 -0.00 0.02 0.01 -0.00 -0.02 3 6 0.07 -0.18 0.04 0.02 -0.04 0.01 -0.01 0.03 0.00 4 6 -0.13 0.23 0.09 -0.03 0.04 0.02 0.02 -0.03 -0.01 5 7 -0.06 -0.08 -0.04 -0.02 -0.02 0.00 0.01 0.01 -0.00 6 6 0.06 -0.01 -0.05 0.01 -0.01 -0.01 -0.01 0.01 0.01 7 8 0.08 0.02 0.02 0.02 0.01 0.01 -0.01 -0.00 -0.01 8 1 -0.28 0.30 0.04 -0.06 0.02 -0.00 0.04 -0.01 0.00 9 8 0.02 -0.04 -0.09 0.00 -0.00 -0.02 -0.00 0.00 0.01 10 7 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.01 -0.00 0.07 11 6 0.04 0.04 0.03 0.03 0.06 -0.32 0.01 0.01 -0.12 12 8 -0.02 0.04 -0.00 -0.01 -0.00 0.08 0.00 -0.01 0.03 13 6 -0.02 -0.07 -0.04 -0.03 -0.07 0.34 -0.00 -0.00 0.09 14 6 -0.07 -0.04 0.06 0.01 0.03 -0.34 -0.00 -0.01 0.09 15 6 0.08 0.02 -0.06 -0.00 -0.03 0.32 -0.00 0.01 -0.12 16 8 0.02 0.07 0.03 0.01 0.03 -0.08 -0.00 -0.01 0.03 17 6 -0.06 0.07 -0.02 -0.02 0.01 0.05 0.01 -0.00 -0.04 18 6 -0.07 0.08 -0.01 -0.02 0.04 -0.10 0.02 -0.00 -0.07 19 6 0.08 0.03 -0.03 0.02 -0.00 0.09 -0.01 0.00 -0.07 20 6 -0.03 -0.13 -0.03 -0.00 -0.03 -0.07 0.01 0.02 -0.04 21 1 -0.19 -0.14 0.18 -0.01 0.03 -0.46 -0.00 -0.03 0.31 22 1 0.05 0.03 0.24 0.02 0.01 0.05 -0.06 -0.08 0.59 23 1 -0.18 -0.05 0.21 -0.05 -0.01 0.05 -0.02 -0.07 0.59 24 1 0.01 0.05 0.07 -0.04 -0.05 0.52 -0.03 -0.04 0.31 25 1 0.17 -0.14 -0.22 0.04 -0.04 -0.01 -0.03 0.02 0.04 26 1 -0.14 0.04 -0.26 -0.03 0.01 -0.04 0.02 -0.01 0.02 27 1 -0.04 0.22 0.25 -0.00 0.03 0.04 -0.01 -0.03 -0.04 28 1 -0.15 -0.01 -0.01 -0.04 -0.00 -0.00 0.03 0.00 0.01 29 1 0.06 -0.10 0.01 0.01 -0.02 -0.00 -0.03 0.02 0.01 34 35 36 A A A Frequencies -- 865.1782 904.3618 910.4562 Red. masses -- 3.0817 4.7624 1.3427 Frc consts -- 1.3591 2.2949 0.6558 IR Inten -- 4.5210 16.0287 0.1248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.13 0.04 0.01 0.10 -0.02 -0.00 0.00 -0.00 2 6 -0.05 -0.05 -0.02 0.01 -0.03 0.03 0.00 -0.00 0.00 3 6 0.05 0.12 0.03 -0.01 -0.14 0.03 -0.00 -0.00 0.00 4 6 -0.06 -0.11 0.04 -0.00 0.09 -0.01 -0.00 0.00 -0.00 5 7 -0.11 -0.01 -0.05 0.03 -0.00 0.03 0.00 -0.00 0.00 6 6 0.02 0.14 -0.05 0.01 -0.09 0.01 0.00 -0.00 0.00 7 8 0.09 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 8 1 -0.41 -0.03 -0.20 0.17 0.01 0.10 0.01 0.00 0.01 9 8 0.04 0.03 0.00 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 10 7 0.11 0.04 0.00 0.02 0.11 0.00 0.00 0.00 -0.00 11 6 0.16 0.01 0.02 0.27 0.03 0.02 0.01 0.01 -0.03 12 8 -0.04 -0.04 -0.01 -0.06 -0.08 -0.01 -0.00 -0.00 0.01 13 6 0.01 0.00 -0.00 0.07 -0.01 0.00 -0.00 -0.01 0.04 14 6 -0.01 0.03 -0.00 -0.06 0.02 -0.00 0.00 0.01 -0.04 15 6 -0.01 -0.02 0.00 -0.24 0.11 0.00 -0.01 -0.00 0.03 16 8 -0.01 -0.03 -0.01 0.03 -0.08 -0.01 0.00 -0.00 -0.01 17 6 0.01 0.09 0.01 0.06 0.07 0.00 -0.01 -0.01 0.09 18 6 0.04 -0.03 0.00 0.16 -0.11 -0.01 0.00 -0.01 0.06 19 6 -0.09 -0.03 -0.01 -0.19 -0.05 -0.01 -0.00 0.01 -0.06 20 6 -0.06 -0.03 -0.01 -0.04 0.08 0.02 0.01 0.01 -0.09 21 1 -0.05 -0.03 -0.01 0.05 0.07 -0.06 -0.04 -0.07 0.59 22 1 -0.13 0.07 -0.02 -0.24 0.11 -0.05 -0.04 -0.04 0.36 23 1 0.05 -0.02 -0.01 0.26 0.01 0.06 0.04 0.04 -0.36 24 1 -0.08 0.11 0.01 -0.04 0.07 0.08 0.04 0.07 -0.59 25 1 0.07 0.10 0.13 -0.25 -0.14 -0.14 -0.01 -0.01 0.00 26 1 0.26 0.01 -0.05 -0.22 -0.01 -0.24 -0.00 -0.00 -0.01 27 1 -0.38 0.10 -0.07 0.20 0.11 0.22 0.01 0.01 0.01 28 1 0.29 -0.08 0.23 -0.23 0.06 -0.17 -0.00 0.00 -0.00 29 1 -0.33 0.20 0.08 0.19 -0.16 -0.03 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 918.3550 971.5748 998.3054 Red. masses -- 2.5225 1.3812 2.0871 Frc consts -- 1.2534 0.7682 1.2255 IR Inten -- 11.7143 0.7322 11.8484 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.19 0.00 0.00 0.00 -0.11 -0.02 0.08 2 6 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.15 0.02 -0.12 3 6 0.02 0.00 -0.14 -0.00 -0.00 0.00 0.04 -0.06 0.09 4 6 -0.01 -0.04 0.07 0.00 0.00 0.00 -0.03 0.04 0.03 5 7 -0.08 0.03 -0.11 0.00 0.00 -0.00 -0.01 0.02 -0.09 6 6 0.00 -0.01 -0.09 -0.00 -0.00 0.00 0.01 0.01 0.02 7 8 0.00 -0.00 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.01 8 1 -0.36 0.02 -0.25 0.00 0.00 -0.00 -0.08 0.02 -0.13 9 8 0.07 -0.01 0.06 0.00 -0.00 0.00 0.02 -0.00 -0.01 10 7 -0.05 0.01 0.02 -0.00 -0.00 0.01 -0.02 -0.01 -0.03 11 6 -0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.00 0.00 12 8 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 13 6 -0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.00 14 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 -0.00 15 6 -0.05 0.03 -0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 16 8 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 17 6 0.01 -0.03 -0.00 0.01 0.01 -0.10 0.00 -0.02 -0.00 18 6 0.02 -0.02 0.00 -0.00 -0.01 0.07 0.02 -0.02 0.00 19 6 0.01 0.01 -0.00 -0.00 -0.01 0.07 0.01 0.01 0.00 20 6 0.02 0.03 0.00 0.01 0.01 -0.10 0.01 0.02 0.00 21 1 0.04 0.03 0.02 -0.05 -0.07 0.57 0.01 0.03 0.00 22 1 0.01 -0.01 0.02 0.03 0.05 -0.39 0.01 0.02 0.00 23 1 0.04 0.00 0.00 0.03 0.05 -0.38 0.03 -0.01 -0.00 24 1 0.03 -0.03 -0.02 -0.05 -0.07 0.57 0.00 -0.03 -0.00 25 1 0.00 0.01 -0.22 -0.00 -0.00 -0.00 0.07 -0.07 0.23 26 1 -0.26 -0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.06 0.22 27 1 -0.26 -0.09 -0.20 0.00 0.00 0.00 0.44 -0.28 -0.19 28 1 -0.29 -0.04 -0.11 -0.00 0.00 -0.00 -0.31 -0.05 0.21 29 1 0.43 -0.37 0.14 0.00 -0.00 0.00 -0.44 -0.07 0.33 40 41 42 A A A Frequencies -- 1006.9794 1027.9676 1046.2324 Red. masses -- 1.3008 3.4429 2.1058 Frc consts -- 0.7772 2.1436 1.3581 IR Inten -- 0.0003 16.0042 14.9597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.03 -0.06 -0.08 0.02 -0.07 -0.04 2 6 0.00 0.00 -0.00 -0.04 0.04 0.07 -0.03 0.07 0.01 3 6 0.00 -0.00 0.00 0.17 -0.04 -0.05 0.06 -0.06 -0.02 4 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 5 7 -0.00 0.00 -0.00 -0.01 -0.04 0.06 0.01 -0.02 0.02 6 6 0.00 0.00 0.00 -0.01 0.05 0.00 -0.01 0.05 0.01 7 8 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 8 1 -0.00 0.00 -0.00 -0.02 -0.05 0.06 0.04 -0.03 0.02 9 8 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.05 -0.09 0.00 -0.05 -0.08 -0.00 11 6 0.00 0.00 -0.01 -0.04 0.01 -0.00 -0.01 0.02 0.00 12 8 -0.00 -0.00 0.00 0.02 0.02 0.01 0.01 0.02 0.00 13 6 0.00 -0.00 -0.00 -0.05 0.01 -0.00 0.00 0.01 0.00 14 6 -0.00 -0.00 0.00 -0.09 -0.01 -0.01 -0.04 -0.02 -0.01 15 6 -0.00 -0.00 0.01 -0.14 0.11 0.00 -0.09 0.08 0.00 16 8 0.00 0.00 -0.00 0.04 0.02 0.01 0.03 0.02 0.00 17 6 -0.00 -0.01 0.06 -0.07 -0.11 -0.02 0.09 0.02 0.01 18 6 0.01 0.01 -0.10 0.14 -0.14 -0.01 -0.05 0.09 0.01 19 6 -0.01 -0.01 0.10 0.13 0.08 0.02 -0.12 -0.07 -0.02 20 6 0.00 0.01 -0.06 -0.03 0.13 0.01 0.07 -0.05 -0.00 21 1 -0.03 -0.04 0.36 -0.28 0.18 0.00 0.51 -0.13 0.03 22 1 0.05 0.07 -0.58 0.10 0.22 0.04 -0.09 -0.17 -0.03 23 1 -0.05 -0.07 0.59 0.12 -0.19 -0.01 0.05 0.23 0.03 24 1 0.03 0.04 -0.37 -0.32 -0.08 -0.04 0.51 -0.05 0.04 25 1 -0.00 -0.00 0.00 0.49 -0.02 -0.00 0.30 -0.05 0.12 26 1 0.00 -0.00 0.00 0.05 0.04 0.09 -0.04 0.03 0.19 27 1 0.00 -0.00 -0.00 -0.20 -0.00 -0.04 -0.10 -0.12 -0.14 28 1 -0.00 -0.00 0.00 0.20 -0.03 0.12 0.13 -0.06 0.13 29 1 -0.00 -0.00 0.00 -0.00 0.22 -0.22 0.03 0.14 -0.13 43 44 45 A A A Frequencies -- 1060.8142 1104.4273 1105.8399 Red. masses -- 2.4661 2.5173 2.5929 Frc consts -- 1.6351 1.8091 1.8682 IR Inten -- 1.7100 3.2333 13.5169 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.01 -0.03 -0.04 -0.01 0.05 0.07 0.01 2 6 -0.12 0.11 -0.11 0.04 0.06 0.05 -0.08 -0.10 -0.10 3 6 -0.11 -0.06 0.09 -0.05 -0.03 -0.09 0.14 0.04 0.18 4 6 -0.03 0.06 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 5 7 0.06 0.01 -0.04 0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 -0.03 0.04 0.03 -0.01 0.04 0.01 0.02 -0.07 -0.02 7 8 -0.03 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 8 1 0.18 0.00 0.01 -0.03 -0.02 -0.02 0.04 0.02 0.04 9 8 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 10 7 0.01 -0.03 -0.02 -0.00 0.01 0.01 0.02 0.08 -0.01 11 6 0.08 0.03 0.01 -0.04 0.00 -0.00 -0.11 -0.04 -0.01 12 8 -0.02 0.01 -0.00 -0.01 0.03 0.00 0.01 -0.01 -0.00 13 6 0.04 -0.03 -0.00 0.06 -0.12 -0.01 -0.04 -0.01 -0.00 14 6 0.02 0.01 0.00 -0.06 -0.09 -0.02 -0.07 -0.05 -0.01 15 6 0.04 -0.02 0.00 0.06 -0.03 -0.00 -0.00 -0.01 0.00 16 8 -0.01 0.01 -0.00 0.01 0.03 0.00 0.02 -0.00 0.00 17 6 -0.03 0.02 -0.00 0.05 0.17 0.02 0.04 0.05 0.01 18 6 0.02 -0.03 -0.00 -0.01 -0.08 -0.01 -0.00 -0.03 -0.00 19 6 0.01 0.02 0.00 -0.02 -0.07 -0.01 0.02 -0.04 -0.00 20 6 -0.04 0.00 -0.00 -0.01 0.17 0.02 0.01 0.10 0.01 21 1 -0.25 0.04 -0.02 -0.35 0.23 -0.00 0.04 0.10 0.02 22 1 -0.01 0.08 0.01 0.11 -0.44 -0.04 0.10 -0.25 -0.02 23 1 -0.01 -0.07 -0.01 -0.26 -0.38 -0.07 -0.13 -0.19 -0.03 24 1 -0.24 0.05 -0.01 0.30 0.14 0.04 0.34 -0.01 0.03 25 1 -0.06 -0.10 0.47 -0.08 -0.02 -0.15 0.14 0.02 0.36 26 1 -0.28 0.01 0.26 0.00 0.03 0.15 -0.07 -0.06 -0.29 27 1 -0.15 -0.27 -0.36 0.16 -0.05 0.04 -0.36 0.06 -0.13 28 1 0.21 -0.08 0.06 -0.08 -0.06 0.20 0.17 0.10 -0.35 29 1 0.19 0.03 -0.05 0.02 0.10 -0.10 -0.01 -0.16 0.14 46 47 48 A A A Frequencies -- 1138.8135 1191.2765 1198.6196 Red. masses -- 3.1143 1.1684 2.0697 Frc consts -- 2.3797 0.9769 1.7519 IR Inten -- 41.0283 10.0644 4.3313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.04 0.01 -0.00 0.00 -0.01 0.01 0.00 2 6 0.00 0.07 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.10 -0.08 -0.01 -0.03 0.01 -0.01 -0.01 -0.02 -0.02 4 6 -0.00 0.04 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 5 7 -0.01 -0.03 0.02 -0.00 0.00 -0.01 0.01 0.00 -0.00 6 6 -0.02 0.09 0.02 0.00 -0.00 0.01 0.00 -0.01 -0.00 7 8 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.02 -0.06 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 9 8 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 10 7 0.06 0.27 0.04 0.02 -0.02 -0.00 -0.01 -0.03 -0.00 11 6 -0.09 -0.06 -0.02 0.02 0.00 0.00 0.10 0.02 0.01 12 8 0.01 -0.09 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.00 13 6 -0.08 0.08 0.00 -0.01 0.01 0.00 -0.07 0.12 0.01 14 6 0.01 0.02 0.00 -0.04 -0.02 -0.01 0.12 0.09 0.02 15 6 0.01 -0.06 -0.00 0.03 -0.01 0.00 -0.08 0.05 -0.00 16 8 -0.02 -0.07 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.00 17 6 0.00 -0.05 -0.01 -0.00 -0.01 -0.00 0.08 -0.05 -0.00 18 6 -0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.09 -0.01 -0.01 19 6 0.05 0.01 0.00 -0.01 0.06 0.01 0.07 -0.02 0.00 20 6 -0.00 -0.01 -0.00 0.02 0.01 0.00 -0.09 -0.03 -0.01 21 1 0.18 -0.04 0.01 0.38 -0.05 0.02 -0.52 0.04 -0.03 22 1 0.05 0.01 0.01 -0.20 0.60 0.06 0.14 -0.22 -0.02 23 1 -0.04 -0.01 -0.00 -0.34 -0.46 -0.08 -0.33 -0.31 -0.06 24 1 0.10 -0.07 -0.00 0.30 -0.06 0.02 0.55 -0.14 0.03 25 1 -0.40 -0.12 -0.02 -0.03 0.01 -0.02 0.02 -0.02 0.03 26 1 -0.42 0.01 -0.01 0.01 0.00 0.02 0.09 0.01 0.06 27 1 0.07 -0.13 -0.08 0.05 0.00 0.03 -0.03 -0.00 -0.01 28 1 -0.19 -0.15 0.41 0.02 0.00 -0.01 0.04 0.02 -0.05 29 1 0.18 0.21 -0.29 -0.02 -0.01 0.02 -0.02 -0.01 0.02 49 50 51 A A A Frequencies -- 1206.7530 1219.1393 1230.6891 Red. masses -- 1.5261 1.9925 3.9813 Frc consts -- 1.3094 1.7448 3.5528 IR Inten -- 25.2152 243.3057 3.9205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.03 0.05 -0.01 -0.04 0.01 -0.01 -0.03 2 6 0.06 0.02 0.04 -0.09 0.07 0.03 -0.03 0.01 0.01 3 6 -0.01 -0.08 -0.09 -0.02 -0.04 -0.07 0.14 -0.03 -0.00 4 6 -0.04 0.05 0.03 0.11 0.06 -0.03 0.08 0.04 -0.03 5 7 0.03 -0.00 0.02 -0.10 -0.00 -0.05 -0.08 -0.01 -0.01 6 6 0.00 -0.03 -0.05 0.05 -0.07 0.10 0.03 -0.03 0.05 7 8 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 8 1 0.08 -0.00 0.04 -0.35 -0.01 -0.17 -0.22 -0.02 -0.09 9 8 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 10 7 0.01 0.06 0.01 0.03 0.03 0.02 -0.13 0.08 0.01 11 6 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.10 -0.01 -0.01 12 8 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 0.04 0.00 13 6 0.01 -0.01 -0.00 -0.04 0.04 0.00 0.16 -0.19 -0.01 14 6 0.00 -0.00 -0.00 -0.05 -0.02 -0.01 0.21 0.12 0.03 15 6 0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.07 0.01 -0.00 16 8 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 17 6 -0.00 0.01 0.00 -0.02 -0.01 -0.00 0.10 0.05 0.01 18 6 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.12 -0.04 -0.01 19 6 -0.01 0.01 0.00 0.02 -0.02 -0.00 -0.10 0.09 0.00 20 6 0.01 -0.00 0.00 -0.02 0.02 0.00 0.08 -0.08 -0.00 21 1 0.06 -0.01 0.00 0.07 0.01 0.01 -0.31 -0.02 -0.03 22 1 -0.03 0.06 0.01 0.07 -0.13 -0.01 -0.20 0.33 0.03 23 1 -0.00 -0.00 0.00 0.10 0.10 0.02 -0.28 -0.23 -0.05 24 1 -0.07 0.02 -0.00 0.05 -0.03 0.00 -0.39 0.15 -0.01 25 1 -0.17 -0.16 0.35 -0.08 -0.06 0.09 0.15 -0.04 0.09 26 1 0.52 0.04 0.32 0.08 0.07 0.21 -0.10 0.01 -0.04 27 1 -0.45 -0.04 -0.24 0.36 0.00 0.20 0.10 -0.01 0.06 28 1 0.20 0.10 -0.26 0.48 0.07 -0.24 0.19 0.02 -0.07 29 1 -0.01 -0.01 0.00 -0.34 -0.05 0.24 -0.14 0.01 0.06 52 53 54 A A A Frequencies -- 1285.9787 1318.5701 1334.8634 Red. masses -- 1.5964 1.5719 2.0367 Frc consts -- 1.5554 1.6102 2.1382 IR Inten -- 129.7751 1.3151 54.5250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.00 0.00 0.00 -0.10 -0.01 0.01 2 6 0.02 -0.07 -0.04 -0.00 -0.01 -0.01 0.04 0.05 -0.01 3 6 -0.02 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.08 4 6 0.12 0.07 -0.04 0.00 -0.00 0.00 -0.09 -0.07 0.05 5 7 -0.07 -0.02 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.09 6 6 0.03 0.00 0.10 0.00 -0.00 0.01 0.05 -0.07 0.19 7 8 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.03 8 1 -0.36 -0.04 -0.15 -0.02 0.00 -0.01 -0.10 0.04 -0.16 9 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 10 7 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 11 6 0.02 0.01 0.00 0.05 0.01 0.01 -0.01 -0.00 -0.00 12 8 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.01 0.00 -0.12 -0.04 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.00 -0.00 0.10 -0.08 -0.00 -0.00 0.00 0.00 15 6 0.01 0.00 0.00 -0.04 0.03 0.00 -0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.00 0.07 0.02 0.01 -0.00 0.00 -0.00 18 6 0.01 -0.00 0.00 -0.02 0.04 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.01 -0.00 0.03 0.03 0.01 -0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.06 0.04 0.00 0.00 -0.00 0.00 21 1 -0.03 0.00 -0.00 0.57 -0.06 0.04 -0.02 0.00 -0.00 22 1 -0.01 0.01 0.00 0.17 -0.34 -0.03 -0.01 0.01 0.00 23 1 0.02 0.01 0.00 -0.27 -0.27 -0.05 0.01 0.01 0.00 24 1 0.05 -0.01 0.00 -0.55 0.13 -0.03 0.01 -0.00 0.00 25 1 -0.13 -0.04 0.42 0.07 0.01 0.01 0.05 0.07 -0.55 26 1 0.18 -0.05 -0.06 0.03 -0.00 0.01 -0.09 0.02 0.03 27 1 -0.11 0.03 -0.04 0.01 0.01 0.01 -0.13 -0.10 -0.19 28 1 -0.29 -0.02 0.15 -0.02 -0.00 0.01 0.41 0.09 -0.26 29 1 0.51 0.10 -0.41 0.05 0.00 -0.03 0.34 0.12 -0.35 55 56 57 A A A Frequencies -- 1362.4483 1376.2033 1377.9194 Red. masses -- 1.7029 1.8012 1.6382 Frc consts -- 1.8624 2.0099 1.8326 IR Inten -- 85.6502 43.4682 11.9123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.12 -0.07 0.14 -0.00 0.01 0.06 2 6 -0.07 -0.06 -0.02 0.04 0.02 -0.03 -0.09 0.01 -0.09 3 6 -0.02 0.02 -0.11 -0.01 0.02 -0.01 -0.04 -0.06 0.09 4 6 -0.12 -0.04 0.06 0.04 0.03 -0.03 0.06 0.00 -0.05 5 7 0.05 0.03 -0.05 0.00 -0.02 0.07 -0.03 -0.02 0.04 6 6 0.00 -0.01 0.06 -0.03 0.02 -0.13 -0.02 0.03 -0.07 7 8 -0.00 0.00 -0.01 0.03 0.01 0.01 0.02 -0.00 0.01 8 1 0.12 0.03 -0.02 -0.02 -0.02 0.06 0.03 -0.01 0.07 9 8 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 10 7 0.04 0.07 0.02 -0.01 -0.01 -0.00 0.04 0.05 0.01 11 6 -0.03 -0.02 -0.00 0.01 -0.00 0.00 -0.03 -0.01 -0.00 12 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 13 6 0.01 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 0.01 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 16 8 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 -0.02 -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 -0.01 -0.01 -0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 21 1 -0.03 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 -0.00 22 1 -0.02 0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.01 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 24 1 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 0.56 -0.00 0.48 0.03 0.00 0.20 0.33 0.05 -0.49 26 1 0.15 -0.02 -0.06 -0.42 -0.03 -0.14 0.57 0.02 0.40 27 1 0.43 0.07 0.30 0.40 -0.03 0.10 0.19 0.01 0.04 28 1 -0.06 -0.01 0.07 0.53 0.06 -0.37 -0.10 -0.01 -0.02 29 1 0.22 -0.03 -0.12 0.26 0.05 -0.17 0.22 0.01 -0.09 58 59 60 A A A Frequencies -- 1395.6727 1416.5697 1417.8402 Red. masses -- 5.0386 5.7230 1.8586 Frc consts -- 5.7827 6.7663 2.2013 IR Inten -- 142.5167 336.9218 46.4829 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 0.01 0.00 -0.03 2 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.10 -0.00 0.04 3 6 -0.05 0.05 -0.01 -0.03 0.04 0.00 -0.17 -0.04 0.01 4 6 -0.03 -0.00 0.02 -0.01 0.01 0.01 0.07 0.02 -0.03 5 7 -0.00 0.00 -0.01 -0.04 -0.00 -0.02 0.05 -0.00 0.05 6 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 7 8 0.01 0.00 -0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 8 1 0.10 0.01 0.03 0.18 0.01 0.08 -0.41 -0.02 -0.18 9 8 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.01 10 7 0.29 -0.12 -0.00 0.28 -0.10 -0.00 0.10 0.05 0.01 11 6 -0.10 -0.02 -0.01 -0.25 -0.06 -0.02 -0.04 -0.02 -0.01 12 8 0.01 0.02 0.00 0.03 0.04 0.01 0.01 -0.00 0.00 13 6 -0.15 -0.11 -0.03 0.19 0.05 0.02 -0.00 -0.00 -0.00 14 6 -0.10 0.15 0.01 0.16 -0.11 -0.00 0.00 0.01 0.00 15 6 -0.10 0.07 0.00 -0.23 0.15 0.00 -0.03 0.02 0.00 16 8 0.02 -0.00 0.00 0.03 -0.03 -0.00 -0.00 -0.02 -0.00 17 6 0.17 -0.02 0.01 -0.11 0.02 -0.01 0.01 0.00 0.00 18 6 -0.11 -0.18 -0.03 0.08 0.18 0.03 -0.01 -0.01 -0.00 19 6 -0.05 0.21 0.02 0.01 -0.19 -0.02 -0.00 0.01 0.00 20 6 0.17 -0.04 0.01 -0.11 0.02 -0.01 0.01 -0.00 0.00 21 1 -0.07 0.00 -0.01 -0.06 0.01 -0.00 -0.02 0.00 -0.00 22 1 0.14 -0.30 -0.03 -0.17 0.30 0.02 -0.00 0.01 0.00 23 1 0.21 0.20 0.04 -0.28 -0.25 -0.05 0.01 0.02 0.00 24 1 -0.10 0.03 -0.01 -0.08 0.02 -0.00 -0.01 0.00 -0.00 25 1 -0.62 -0.02 0.08 -0.52 -0.03 0.02 0.67 0.05 0.02 26 1 0.04 0.01 0.05 0.01 0.00 0.06 -0.31 -0.03 -0.12 27 1 0.14 0.03 0.08 0.05 0.03 0.04 -0.33 0.02 -0.13 28 1 0.03 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.05 29 1 0.04 0.01 -0.02 -0.01 0.01 0.01 -0.16 -0.04 0.11 61 62 63 A A A Frequencies -- 1436.0541 1494.1727 1510.0430 Red. masses -- 1.9889 1.0844 2.5745 Frc consts -- 2.4166 1.4264 3.4588 IR Inten -- 58.4111 5.5461 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.05 -0.04 0.04 -0.00 0.00 0.00 2 6 0.06 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 3 6 -0.08 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 4 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 7 -0.20 -0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.00 -0.00 6 6 -0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 -0.00 7 8 0.07 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 8 1 0.77 0.03 0.38 0.04 0.01 0.01 0.00 0.00 0.00 9 8 0.05 -0.01 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 10 7 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 13 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.18 0.02 14 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.10 -0.15 -0.03 15 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 17 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.17 -0.02 0.01 18 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.08 0.01 19 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.06 -0.06 -0.01 20 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.17 -0.03 0.01 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.58 0.09 -0.03 22 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.18 0.22 0.01 23 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.24 -0.15 -0.04 24 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.58 0.11 -0.03 25 1 0.30 0.02 0.04 0.05 -0.00 0.02 0.00 0.00 0.00 26 1 -0.17 -0.02 -0.09 -0.05 -0.02 0.03 0.00 0.00 -0.01 27 1 -0.17 -0.00 -0.08 -0.03 0.05 0.03 -0.00 -0.01 -0.00 28 1 0.08 0.01 0.07 -0.40 -0.06 -0.56 0.00 0.00 0.00 29 1 0.03 -0.05 -0.04 -0.21 0.67 -0.10 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1512.8655 1535.1413 1661.7188 Red. masses -- 2.4323 1.0904 7.0341 Frc consts -- 3.2800 1.5140 11.4439 IR Inten -- 7.0905 4.4012 3.4470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.04 -0.03 -0.07 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 4 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 5 7 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 0.01 0.00 0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 11 6 0.03 0.00 0.00 0.00 0.00 0.00 0.05 -0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 13 6 -0.12 -0.04 -0.01 -0.00 0.00 0.00 -0.20 -0.30 -0.05 14 6 0.10 -0.08 -0.00 -0.00 -0.00 -0.00 -0.11 0.36 0.04 15 6 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.01 0.00 16 8 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 17 6 0.03 0.10 0.01 0.00 -0.00 -0.00 0.06 -0.19 -0.02 18 6 -0.17 -0.09 -0.02 0.00 0.00 0.00 0.11 0.28 0.04 19 6 0.13 -0.14 -0.01 -0.00 -0.00 -0.00 0.03 -0.31 -0.04 20 6 0.01 0.10 0.01 0.00 -0.00 0.00 0.09 0.16 0.03 21 1 0.00 0.12 0.02 -0.00 0.00 -0.00 -0.04 0.20 0.02 22 1 -0.14 0.63 0.07 -0.00 0.00 -0.00 -0.23 0.36 0.03 23 1 0.33 0.55 0.09 -0.00 -0.00 -0.00 -0.33 -0.25 -0.06 24 1 0.04 0.12 0.02 -0.00 0.00 0.00 -0.13 -0.18 -0.03 25 1 -0.03 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 0.00 26 1 0.00 0.00 0.00 -0.32 -0.19 0.61 -0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 -0.17 0.61 0.28 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.01 0.03 0.00 0.04 -0.00 0.00 -0.00 29 1 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1664.5214 1803.6952 1820.8190 Red. masses -- 6.8202 12.7618 8.8109 Frc consts -- 11.1333 24.4618 17.2109 IR Inten -- 12.2895 538.8579 530.4599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.02 2 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.01 0.01 -0.03 4 6 -0.00 -0.00 -0.00 0.06 -0.02 0.09 0.27 -0.12 0.44 5 7 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.09 -0.00 -0.04 6 6 -0.00 -0.00 0.00 0.04 0.01 -0.01 0.37 0.12 -0.08 7 8 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.23 -0.07 0.03 8 1 -0.00 -0.00 -0.00 0.09 0.01 0.05 0.52 0.02 0.26 9 8 0.00 0.00 0.00 -0.04 0.01 -0.06 -0.17 0.07 -0.27 10 7 0.00 0.01 0.00 -0.01 -0.07 -0.01 -0.01 0.01 0.00 11 6 0.05 -0.02 0.00 -0.15 0.51 0.06 0.04 -0.13 -0.01 12 8 -0.01 0.01 0.00 0.08 -0.33 -0.04 -0.02 0.08 0.01 13 6 -0.32 -0.05 -0.03 -0.02 -0.06 -0.01 -0.00 0.01 0.00 14 6 0.28 -0.13 0.00 -0.01 -0.07 -0.01 -0.01 0.00 -0.00 15 6 -0.05 -0.00 -0.00 0.34 0.51 0.08 -0.00 -0.00 0.00 16 8 0.01 0.01 0.00 -0.20 -0.33 -0.05 0.00 0.00 -0.00 17 6 -0.35 0.09 -0.02 -0.03 0.03 0.00 0.01 -0.00 0.00 18 6 0.18 0.04 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.16 0.08 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 20 6 0.36 -0.02 0.02 0.04 0.01 0.00 -0.00 -0.00 -0.00 21 1 -0.43 0.11 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.00 22 1 -0.08 -0.16 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 23 1 0.01 -0.20 -0.02 0.02 0.01 0.00 -0.00 0.00 0.00 24 1 0.44 -0.05 0.03 0.04 0.02 0.01 -0.01 -0.00 0.00 25 1 0.00 -0.00 -0.00 -0.04 0.03 0.03 0.01 -0.00 -0.03 26 1 0.01 0.00 0.00 -0.08 0.00 -0.07 0.03 0.00 0.02 27 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 28 1 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.00 29 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 0.05 -0.08 70 71 72 A A A Frequencies -- 1831.2015 1852.8033 3041.0341 Red. masses -- 12.3773 12.6243 1.0712 Frc consts -- 24.4539 25.5339 5.8368 IR Inten -- 128.6668 54.5271 9.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.01 0.01 0.00 0.02 -0.07 0.01 2 6 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.00 3 6 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 4 6 -0.25 0.09 -0.37 0.11 -0.05 0.17 0.00 -0.00 -0.00 5 7 -0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 6 6 0.62 0.18 -0.09 -0.08 -0.02 0.01 0.00 -0.00 -0.00 7 8 -0.39 -0.11 0.04 0.05 0.01 -0.00 0.00 0.00 0.00 8 1 0.10 -0.01 0.08 0.08 0.01 0.03 0.00 0.00 -0.00 9 8 0.16 -0.06 0.24 -0.07 0.03 -0.10 -0.00 -0.00 0.00 10 7 0.02 -0.00 -0.00 0.04 -0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.15 0.02 -0.14 0.57 0.07 -0.00 -0.00 -0.00 12 8 0.02 -0.09 -0.01 0.08 -0.34 -0.04 -0.00 0.00 0.00 13 6 0.01 -0.02 -0.00 0.03 -0.07 -0.01 0.00 0.00 -0.00 14 6 0.01 0.01 0.00 0.05 0.05 0.01 0.00 0.00 0.00 15 6 -0.06 -0.08 -0.02 -0.29 -0.46 -0.07 -0.00 0.00 -0.00 16 8 0.03 0.05 0.01 0.17 0.28 0.04 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 25 1 0.01 0.01 0.01 0.14 0.03 -0.01 -0.00 0.03 0.00 26 1 0.02 -0.00 -0.02 0.02 -0.01 0.03 0.01 -0.09 -0.02 27 1 -0.01 -0.01 0.03 -0.01 0.02 -0.00 -0.01 -0.02 0.03 28 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.14 0.95 0.06 29 1 0.13 0.09 -0.13 0.00 -0.02 0.01 -0.12 -0.09 -0.17 73 74 75 A A A Frequencies -- 3051.7999 3083.0928 3128.8789 Red. masses -- 1.0820 1.0613 1.0992 Frc consts -- 5.9372 5.9437 6.3402 IR Inten -- 13.0132 15.9763 6.6332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.03 0.02 0.04 2 6 -0.00 0.01 0.00 0.03 -0.01 -0.06 -0.01 -0.07 0.02 3 6 0.01 -0.08 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 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 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 8 -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 8 -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 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.10 0.97 0.12 -0.01 0.08 0.01 -0.01 0.08 0.01 26 1 0.02 -0.13 -0.02 -0.08 0.57 0.09 -0.09 0.57 0.11 27 1 0.00 0.01 -0.01 -0.29 -0.42 0.62 0.18 0.25 -0.39 28 1 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.01 -0.06 0.00 29 1 0.01 0.01 0.01 -0.04 -0.03 -0.06 -0.33 -0.21 -0.49 76 77 78 A A A Frequencies -- 3135.0533 3196.1043 3209.1245 Red. masses -- 1.0985 1.0869 1.0908 Frc consts -- 6.3613 6.5414 6.6184 IR Inten -- 5.6373 1.9530 9.6016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.06 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.01 -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 7 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 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -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 8 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 0.02 0.00 -0.00 -0.03 -0.00 18 6 -0.00 0.00 -0.00 0.05 -0.04 -0.00 -0.04 0.03 0.00 19 6 -0.00 0.00 -0.00 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 20 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.00 21 1 -0.00 -0.00 -0.00 -0.03 -0.20 -0.03 -0.06 -0.38 -0.05 22 1 0.00 0.00 0.00 0.63 0.22 0.08 0.56 0.20 0.07 23 1 0.00 -0.00 -0.00 -0.53 0.42 0.01 0.46 -0.37 -0.01 24 1 -0.00 -0.00 -0.00 -0.03 -0.20 -0.03 0.06 0.36 0.05 25 1 -0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.08 0.52 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 1 0.11 0.16 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.04 0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.40 0.25 0.58 -0.00 0.00 0.00 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3221.1424 3224.3587 3564.6741 Red. masses -- 1.0936 1.0961 1.0766 Frc consts -- 6.6853 6.7142 8.0603 IR Inten -- 5.4018 11.7440 45.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.06 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.39 -0.41 0.82 9 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 8 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.01 -0.06 -0.01 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 18 6 0.01 -0.01 0.00 0.03 -0.02 -0.00 0.00 -0.00 -0.00 19 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.00 0.00 21 1 0.11 0.68 0.09 -0.09 -0.56 -0.08 0.00 -0.00 -0.00 22 1 0.21 0.07 0.02 -0.35 -0.12 -0.04 -0.00 -0.00 -0.00 23 1 -0.15 0.11 0.00 -0.30 0.24 0.01 -0.00 0.00 0.00 24 1 0.11 0.64 0.09 0.10 0.60 0.08 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 258.06406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1710.014548 8433.411833 8942.031900 X 0.999959 -0.005630 0.007063 Y 0.005728 0.999886 -0.013964 Z -0.006983 0.014004 0.999878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05065 0.01027 0.00969 Rotational constants (GHZ): 1.05540 0.21400 0.20183 Zero-point vibrational energy 574043.3 (Joules/Mol) 137.19965 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.41 58.80 79.29 173.04 193.32 (Kelvin) 194.38 209.96 267.45 309.59 320.12 365.82 504.89 514.92 556.87 579.06 610.22 668.65 673.74 755.95 771.32 813.20 855.96 880.88 942.55 976.31 1012.97 1019.83 1043.55 1084.59 1105.89 1130.73 1134.13 1153.24 1244.80 1301.17 1309.94 1321.31 1397.88 1436.34 1448.82 1479.02 1505.30 1526.28 1589.02 1591.06 1638.50 1713.98 1724.55 1736.25 1754.07 1770.69 1850.24 1897.13 1920.57 1960.26 1980.05 1982.52 2008.06 2038.13 2039.96 2066.16 2149.78 2172.62 2176.68 2208.73 2390.84 2394.87 2595.12 2619.75 2634.69 2665.77 4375.37 4390.86 4435.88 4501.76 4510.64 4598.48 4617.21 4634.51 4639.13 5128.77 Zero-point correction= 0.218642 (Hartree/Particle) Thermal correction to Energy= 0.233555 Thermal correction to Enthalpy= 0.234499 Thermal correction to Gibbs Free Energy= 0.175428 Sum of electronic and zero-point Energies= -911.655561 Sum of electronic and thermal Energies= -911.640647 Sum of electronic and thermal Enthalpies= -911.639703 Sum of electronic and thermal Free Energies= -911.698775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.558 57.716 124.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.544 Rotational 0.889 2.981 33.222 Vibrational 144.781 51.755 48.560 Vibration 1 0.594 1.983 5.602 Vibration 2 0.594 1.981 5.217 Vibration 3 0.596 1.976 4.625 Vibration 4 0.609 1.932 3.096 Vibration 5 0.613 1.919 2.883 Vibration 6 0.613 1.918 2.872 Vibration 7 0.617 1.907 2.725 Vibration 8 0.632 1.859 2.268 Vibration 9 0.645 1.818 1.999 Vibration 10 0.648 1.807 1.939 Vibration 11 0.665 1.756 1.701 Vibration 12 0.728 1.573 1.162 Vibration 13 0.733 1.559 1.131 Vibration 14 0.755 1.498 1.012 Vibration 15 0.768 1.465 0.954 Vibration 16 0.786 1.418 0.878 Vibration 17 0.822 1.328 0.752 Vibration 18 0.825 1.320 0.742 Vibration 19 0.880 1.194 0.598 Vibration 20 0.891 1.170 0.574 Vibration 21 0.921 1.107 0.514 Vibration 22 0.953 1.043 0.458 Vibration 23 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.203618D-80 -80.691185 -185.798319 Total V=0 0.753115D+20 19.876861 45.768164 Vib (Bot) 0.307401D-95 -95.512295 -219.925187 Vib (Bot) 1 0.615238D+01 0.789043 1.816839 Vib (Bot) 2 0.506266D+01 0.704379 1.621892 Vib (Bot) 3 0.374925D+01 0.573944 1.321555 Vib (Bot) 4 0.169907D+01 0.230210 0.530079 Vib (Bot) 5 0.151558D+01 0.180580 0.415801 Vib (Bot) 6 0.150703D+01 0.178123 0.410143 Vib (Bot) 7 0.139111D+01 0.143362 0.330104 Vib (Bot) 8 0.107825D+01 0.032721 0.075342 Vib (Bot) 9 0.921106D+00 -0.035690 -0.082180 Vib (Bot) 10 0.888098D+00 -0.051539 -0.118673 Vib (Bot) 11 0.766050D+00 -0.115743 -0.266508 Vib (Bot) 12 0.525458D+00 -0.279462 -0.643486 Vib (Bot) 13 0.512868D+00 -0.289995 -0.667737 Vib (Bot) 14 0.464834D+00 -0.332702 -0.766074 Vib (Bot) 15 0.442061D+00 -0.354518 -0.816308 Vib (Bot) 16 0.412692D+00 -0.384374 -0.885054 Vib (Bot) 17 0.364551D+00 -0.438241 -1.009088 Vib (Bot) 18 0.360727D+00 -0.442821 -1.019633 Vib (Bot) 19 0.305689D+00 -0.514720 -1.185187 Vib (Bot) 20 0.296624D+00 -0.527793 -1.215289 Vib (Bot) 21 0.273588D+00 -0.562903 -1.296132 Vib (Bot) 22 0.252302D+00 -0.598080 -1.377130 Vib (Bot) 23 0.240816D+00 -0.618315 -1.423724 Vib (V=0) 0.113697D+06 5.055751 11.641296 Vib (V=0) 1 0.667266D+01 0.824299 1.898019 Vib (V=0) 2 0.558729D+01 0.747201 1.720494 Vib (V=0) 3 0.428244D+01 0.631691 1.454523 Vib (V=0) 4 0.227111D+01 0.356238 0.820268 Vib (V=0) 5 0.209593D+01 0.321377 0.739998 Vib (V=0) 6 0.208781D+01 0.319692 0.736117 Vib (V=0) 7 0.197824D+01 0.296279 0.682208 Vib (V=0) 8 0.168854D+01 0.227512 0.523865 Vib (V=0) 9 0.154806D+01 0.189789 0.437005 Vib (V=0) 10 0.151918D+01 0.181608 0.418167 Vib (V=0) 11 0.141479D+01 0.150691 0.346978 Vib (V=0) 12 0.122533D+01 0.088254 0.203211 Vib (V=0) 13 0.121626D+01 0.085028 0.195783 Vib (V=0) 14 0.118269D+01 0.072872 0.167795 Vib (V=0) 15 0.116740D+01 0.067218 0.154776 Vib (V=0) 16 0.114832D+01 0.060062 0.138297 Vib (V=0) 17 0.111879D+01 0.048748 0.112245 Vib (V=0) 18 0.111654D+01 0.047875 0.110237 Vib (V=0) 19 0.108604D+01 0.035847 0.082540 Vib (V=0) 20 0.108137D+01 0.033973 0.078225 Vib (V=0) 21 0.106996D+01 0.029366 0.067618 Vib (V=0) 22 0.106005D+01 0.025326 0.058316 Vib (V=0) 23 0.105497D+01 0.023240 0.053513 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.162947D+09 8.212045 18.908933 Rotational 0.406504D+07 6.609065 15.217935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004599 0.000009546 0.000027185 2 6 -0.000009794 0.000001106 -0.000019905 3 6 0.000003007 -0.000006169 0.000008260 4 6 0.000022509 -0.000021710 -0.000004368 5 7 -0.000017944 0.000031570 -0.000004736 6 6 0.000023773 -0.000020705 0.000008773 7 8 -0.000004007 -0.000002259 -0.000009896 8 1 0.000000780 -0.000000115 -0.000002110 9 8 -0.000006890 0.000000259 0.000000451 10 7 0.000000657 -0.000022130 -0.000010555 11 6 -0.000024753 0.000026486 0.000027581 12 8 0.000010556 -0.000011297 -0.000006664 13 6 0.000013022 -0.000023190 -0.000023156 14 6 -0.000003206 0.000024541 -0.000032157 15 6 0.000011909 0.000011846 0.000052520 16 8 -0.000005697 0.000004566 -0.000005855 17 6 -0.000005058 -0.000005184 0.000011501 18 6 -0.000003046 0.000004283 -0.000004342 19 6 0.000000533 -0.000005183 -0.000001293 20 6 -0.000000652 0.000001755 0.000007429 21 1 -0.000000237 -0.000004571 -0.000001039 22 1 -0.000000629 -0.000001660 0.000003113 23 1 0.000001216 0.000001736 0.000000831 24 1 0.000000308 0.000005477 -0.000000527 25 1 -0.000000819 0.000002356 -0.000009261 26 1 0.000000725 0.000000490 0.000000752 27 1 0.000000612 -0.000003038 0.000001570 28 1 -0.000003008 -0.000001441 -0.000010672 29 1 -0.000008467 0.000002635 -0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052520 RMS 0.000013011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031135 RMS 0.000005533 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 --- 0.00251 0.00299 0.00412 0.00479 0.00807 Eigenvalues --- 0.00977 0.01408 0.01559 0.01651 0.01672 Eigenvalues --- 0.01770 0.01977 0.02295 0.02322 0.02564 Eigenvalues --- 0.02586 0.02771 0.02957 0.03356 0.04108 Eigenvalues --- 0.04132 0.04215 0.04377 0.04488 0.04971 Eigenvalues --- 0.05321 0.06448 0.06681 0.07726 0.08800 Eigenvalues --- 0.09777 0.10734 0.10783 0.10946 0.12341 Eigenvalues --- 0.12565 0.13448 0.15758 0.16341 0.18460 Eigenvalues --- 0.18524 0.18851 0.19568 0.19789 0.20456 Eigenvalues --- 0.21160 0.21738 0.22401 0.23143 0.23782 Eigenvalues --- 0.25284 0.25339 0.26060 0.27065 0.27548 Eigenvalues --- 0.30658 0.31393 0.32268 0.32571 0.33022 Eigenvalues --- 0.33884 0.34042 0.34669 0.34707 0.35093 Eigenvalues --- 0.36133 0.36194 0.36532 0.36611 0.37273 Eigenvalues --- 0.38856 0.39845 0.41685 0.45477 0.45923 Eigenvalues --- 0.47814 0.51363 0.85746 0.86793 0.86978 Eigenvalues --- 0.88226 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045479 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89575 -0.00001 0.00000 -0.00007 -0.00007 2.89568 R2 2.86988 0.00000 0.00000 0.00004 0.00004 2.86991 R3 2.07848 0.00000 0.00000 0.00001 0.00001 2.07849 R4 2.06521 0.00001 0.00000 0.00004 0.00004 2.06525 R5 2.90234 0.00001 0.00000 0.00003 0.00003 2.90238 R6 2.06759 0.00000 0.00000 -0.00000 -0.00000 2.06759 R7 2.06834 0.00000 0.00000 0.00001 0.00001 2.06835 R8 2.90785 0.00001 0.00000 0.00001 0.00001 2.90786 R9 2.73472 0.00002 0.00000 0.00002 0.00002 2.73474 R10 2.07643 -0.00000 0.00000 -0.00001 -0.00001 2.07643 R11 2.62868 0.00001 0.00000 0.00003 0.00003 2.62871 R12 2.29236 -0.00001 0.00000 -0.00001 -0.00001 2.29235 R13 2.64544 -0.00001 0.00000 -0.00005 -0.00005 2.64539 R14 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 R15 2.29438 0.00001 0.00000 0.00002 0.00002 2.29440 R16 2.66305 -0.00000 0.00000 -0.00003 -0.00003 2.66302 R17 2.66002 0.00003 0.00000 0.00012 0.00012 2.66013 R18 2.29403 0.00001 0.00000 0.00003 0.00003 2.29406 R19 2.81642 -0.00002 0.00000 -0.00008 -0.00008 2.81634 R20 2.63943 0.00002 0.00000 0.00005 0.00005 2.63948 R21 2.62138 0.00001 0.00000 0.00001 0.00001 2.62139 R22 2.81823 -0.00002 0.00000 -0.00010 -0.00010 2.81813 R23 2.62115 0.00001 0.00000 0.00002 0.00002 2.62117 R24 2.29507 0.00001 0.00000 0.00001 0.00001 2.29508 R25 2.64753 -0.00000 0.00000 -0.00001 -0.00001 2.64752 R26 2.05132 0.00001 0.00000 0.00001 0.00001 2.05134 R27 2.64743 0.00001 0.00000 0.00001 0.00001 2.64745 R28 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R29 2.64748 0.00000 0.00000 -0.00000 -0.00000 2.64747 R30 2.05270 0.00000 0.00000 0.00001 0.00001 2.05271 R31 2.05135 0.00000 0.00000 0.00001 0.00001 2.05136 A1 1.97479 0.00000 0.00000 0.00016 0.00016 1.97495 A2 1.92595 0.00001 0.00000 0.00014 0.00014 1.92609 A3 1.95498 -0.00000 0.00000 -0.00005 -0.00005 1.95493 A4 1.86898 -0.00001 0.00000 -0.00005 -0.00005 1.86893 A5 1.87066 -0.00000 0.00000 -0.00009 -0.00009 1.87057 A6 1.86278 -0.00000 0.00000 -0.00013 -0.00013 1.86265 A7 1.91763 -0.00000 0.00000 0.00003 0.00003 1.91766 A8 1.92891 0.00000 0.00000 0.00002 0.00002 1.92893 A9 1.92488 0.00000 0.00000 0.00000 0.00000 1.92489 A10 1.90507 -0.00000 0.00000 -0.00003 -0.00003 1.90504 A11 1.90730 -0.00000 0.00000 -0.00003 -0.00003 1.90726 A12 1.87949 0.00000 0.00000 0.00001 0.00001 1.87950 A13 1.95619 -0.00000 0.00000 -0.00004 -0.00004 1.95614 A14 1.98655 -0.00000 0.00000 0.00000 0.00000 1.98655 A15 1.90871 -0.00000 0.00000 -0.00003 -0.00003 1.90868 A16 1.91454 0.00000 0.00000 0.00004 0.00004 1.91458 A17 1.85787 -0.00000 0.00000 -0.00002 -0.00002 1.85786 A18 1.83142 0.00000 0.00000 0.00005 0.00005 1.83147 A19 2.00926 0.00000 0.00000 -0.00002 -0.00002 2.00924 A20 2.15356 -0.00000 0.00000 0.00001 0.00001 2.15357 A21 2.11976 0.00000 0.00000 0.00001 0.00001 2.11977 A22 2.25340 -0.00001 0.00000 -0.00001 -0.00001 2.25339 A23 2.01311 0.00000 0.00000 0.00005 0.00005 2.01316 A24 2.01614 0.00000 0.00000 0.00001 0.00001 2.01615 A25 2.01344 0.00000 0.00000 0.00010 0.00010 2.01355 A26 2.16845 -0.00001 0.00000 -0.00012 -0.00012 2.16833 A27 2.10104 0.00001 0.00000 0.00002 0.00002 2.10107 A28 2.14056 -0.00000 0.00000 0.00001 0.00001 2.14056 A29 2.17146 0.00001 0.00000 0.00006 0.00006 2.17152 A30 1.95700 -0.00001 0.00000 -0.00005 -0.00005 1.95695 A31 2.18087 -0.00001 0.00000 -0.00001 -0.00001 2.18086 A32 1.84208 0.00001 0.00000 0.00003 0.00003 1.84211 A33 2.26020 -0.00000 0.00000 -0.00002 -0.00002 2.26018 A34 1.89072 0.00000 0.00000 0.00001 0.00001 1.89073 A35 2.27088 -0.00000 0.00000 -0.00001 -0.00001 2.27087 A36 2.12158 -0.00000 0.00000 -0.00000 -0.00000 2.12158 A37 1.89253 -0.00000 0.00000 -0.00001 -0.00001 1.89252 A38 2.12098 -0.00000 0.00000 -0.00002 -0.00002 2.12096 A39 2.26967 0.00001 0.00000 0.00003 0.00003 2.26970 A40 1.84101 0.00000 0.00000 0.00001 0.00001 1.84103 A41 2.18552 -0.00001 0.00000 -0.00004 -0.00004 2.18548 A42 2.25658 0.00000 0.00000 0.00002 0.00002 2.25661 A43 2.04860 0.00000 0.00000 0.00001 0.00001 2.04861 A44 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A45 2.12430 -0.00000 0.00000 -0.00001 -0.00001 2.12429 A46 2.11352 0.00000 0.00000 0.00001 0.00001 2.11353 A47 2.08669 -0.00000 0.00000 -0.00001 -0.00001 2.08668 A48 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A49 2.11336 0.00000 0.00000 -0.00000 -0.00000 2.11335 A50 2.08311 -0.00000 0.00000 -0.00000 -0.00000 2.08311 A51 2.08672 -0.00000 0.00000 0.00000 0.00000 2.08672 A52 2.04833 0.00000 0.00000 0.00001 0.00001 2.04834 A53 2.11072 -0.00000 0.00000 -0.00002 -0.00002 2.11069 A54 2.12413 0.00000 0.00000 0.00002 0.00002 2.12415 D1 -0.93481 0.00000 0.00000 0.00050 0.00050 -0.93431 D2 1.16856 0.00000 0.00000 0.00050 0.00050 1.16906 D3 -3.03839 0.00000 0.00000 0.00052 0.00052 -3.03787 D4 1.15880 0.00000 0.00000 0.00064 0.00064 1.15945 D5 -3.02101 0.00000 0.00000 0.00064 0.00064 -3.02037 D6 -0.94478 0.00000 0.00000 0.00067 0.00067 -0.94411 D7 -3.05169 -0.00000 0.00000 0.00053 0.00053 -3.05115 D8 -0.94831 -0.00000 0.00000 0.00053 0.00053 -0.94778 D9 1.12792 0.00000 0.00000 0.00056 0.00056 1.12848 D10 0.48669 -0.00000 0.00000 -0.00149 -0.00149 0.48520 D11 -2.67908 0.00000 0.00000 -0.00123 -0.00123 -2.68031 D12 -1.63920 -0.00001 0.00000 -0.00174 -0.00174 -1.64094 D13 1.47821 -0.00000 0.00000 -0.00147 -0.00147 1.47674 D14 2.65047 -0.00000 0.00000 -0.00152 -0.00152 2.64895 D15 -0.51530 0.00000 0.00000 -0.00125 -0.00125 -0.51655 D16 0.94920 -0.00000 0.00000 0.00016 0.00016 0.94935 D17 3.13463 0.00000 0.00000 0.00018 0.00018 3.13481 D18 -1.10685 0.00000 0.00000 0.00022 0.00022 -1.10663 D19 -1.16853 -0.00000 0.00000 0.00013 0.00013 -1.16840 D20 1.01691 0.00000 0.00000 0.00015 0.00015 1.01706 D21 3.05861 0.00000 0.00000 0.00020 0.00020 3.05881 D22 3.06337 -0.00000 0.00000 0.00016 0.00016 3.06353 D23 -1.03438 0.00000 0.00000 0.00018 0.00018 -1.03420 D24 1.00733 0.00000 0.00000 0.00022 0.00022 1.00755 D25 -0.52548 0.00000 0.00000 0.00021 0.00021 -0.52527 D26 2.65324 -0.00000 0.00000 0.00001 0.00001 2.65325 D27 -2.74999 0.00001 0.00000 0.00020 0.00020 -2.74979 D28 0.42872 -0.00000 0.00000 0.00001 0.00001 0.42873 D29 1.56062 -0.00000 0.00000 0.00013 0.00013 1.56075 D30 -1.54385 -0.00001 0.00000 -0.00006 -0.00006 -1.54391 D31 2.18837 -0.00000 0.00000 -0.00010 -0.00010 2.18827 D32 -1.14764 -0.00000 0.00000 -0.00001 -0.00001 -1.14765 D33 -1.88738 -0.00000 0.00000 -0.00012 -0.00012 -1.88750 D34 1.05980 -0.00000 0.00000 -0.00004 -0.00004 1.05976 D35 0.10227 0.00000 0.00000 -0.00010 -0.00010 0.10218 D36 3.04945 0.00000 0.00000 -0.00001 -0.00001 3.04944 D37 0.06466 -0.00001 0.00000 -0.00145 -0.00145 0.06321 D38 -3.11420 -0.00000 0.00000 0.00052 0.00052 -3.11368 D39 -3.11327 -0.00000 0.00000 -0.00126 -0.00126 -3.11453 D40 -0.00894 0.00000 0.00000 0.00071 0.00071 -0.00823 D41 -0.04228 0.00001 0.00000 0.00214 0.00214 -0.04014 D42 3.12248 0.00001 0.00000 0.00189 0.00189 3.12437 D43 3.13663 0.00000 0.00000 0.00017 0.00017 3.13680 D44 0.01821 -0.00000 0.00000 -0.00008 -0.00008 0.01813 D45 -0.13100 0.00000 0.00000 0.00020 0.00020 -0.13080 D46 3.01960 0.00000 0.00000 0.00010 0.00010 3.01970 D47 -3.09968 0.00000 0.00000 0.00011 0.00011 -3.09957 D48 0.05092 -0.00000 0.00000 0.00001 0.00001 0.05093 D49 -3.01487 -0.00000 0.00000 -0.00009 -0.00009 -3.01496 D50 0.13858 0.00000 0.00000 0.00001 0.00001 0.13859 D51 -0.04981 -0.00000 0.00000 -0.00000 -0.00000 -0.04981 D52 3.10364 0.00000 0.00000 0.00009 0.00009 3.10374 D53 -0.03107 0.00000 0.00000 -0.00002 -0.00002 -0.03109 D54 3.11500 -0.00000 0.00000 -0.00021 -0.00021 3.11479 D55 3.12009 -0.00000 0.00000 -0.00013 -0.00013 3.11996 D56 -0.01703 -0.00000 0.00000 -0.00032 -0.00032 -0.01735 D57 0.00181 -0.00000 0.00000 0.00002 0.00002 0.00182 D58 -3.13770 -0.00000 0.00000 -0.00019 -0.00019 -3.13789 D59 3.13938 0.00000 0.00000 0.00019 0.00019 3.13957 D60 -0.00013 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D61 3.13594 0.00000 0.00000 0.00020 0.00020 3.13614 D62 -0.00243 0.00000 0.00000 0.00016 0.00016 -0.00228 D63 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00068 D64 -3.13904 -0.00000 0.00000 -0.00006 -0.00006 -3.13910 D65 0.02817 0.00000 0.00000 -0.00001 -0.00001 0.02816 D66 -3.12594 -0.00000 0.00000 -0.00011 -0.00011 -3.12606 D67 -3.11575 0.00000 0.00000 0.00022 0.00022 -3.11552 D68 0.01333 -0.00000 0.00000 0.00011 0.00011 0.01344 D69 0.00094 0.00000 0.00000 0.00005 0.00005 0.00098 D70 3.13890 -0.00000 0.00000 0.00001 0.00001 3.13892 D71 -3.13808 -0.00000 0.00000 -0.00021 -0.00021 -3.13828 D72 -0.00011 -0.00000 0.00000 -0.00024 -0.00024 -0.00035 D73 -0.00096 -0.00000 0.00000 -0.00005 -0.00005 -0.00101 D74 3.13884 -0.00000 0.00000 -0.00004 -0.00004 3.13880 D75 -3.13890 0.00000 0.00000 -0.00001 -0.00001 -3.13891 D76 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00090 D77 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D78 3.13978 0.00000 0.00000 0.00005 0.00005 3.13984 D79 -3.13962 0.00000 0.00000 0.00001 0.00001 -3.13961 D80 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00002 D81 0.00063 -0.00000 0.00000 0.00002 0.00002 0.00065 D82 3.13898 0.00000 0.00000 0.00006 0.00006 3.13904 D83 -3.13896 -0.00000 0.00000 -0.00002 -0.00002 -3.13898 D84 -0.00062 0.00000 0.00000 0.00002 0.00002 -0.00059 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003899 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-5.518311D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5187 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0999 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5388 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4472 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R12 R(4,9) 1.2131 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3999 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0165 -DE/DX = 0.0 ! ! R15 R(6,7) 1.2141 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4092 -DE/DX = 0.0 ! ! R17 R(10,15) 1.4077 -DE/DX = 0.0 ! ! R18 R(11,12) 1.214 -DE/DX = 0.0 ! ! R19 R(11,13) 1.4903 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3968 -DE/DX = 0.0 ! ! R21 R(13,20) 1.3872 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4913 -DE/DX = 0.0 ! ! R23 R(14,17) 1.3871 -DE/DX = 0.0 ! ! R24 R(15,16) 1.2145 -DE/DX = 0.0 ! ! R25 R(17,18) 1.401 -DE/DX = 0.0 ! ! R26 R(17,24) 1.0855 -DE/DX = 0.0 ! ! R27 R(18,19) 1.401 -DE/DX = 0.0 ! ! R28 R(18,23) 1.0863 -DE/DX = 0.0 ! ! R29 R(19,20) 1.401 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0862 -DE/DX = 0.0 ! ! R31 R(20,21) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1562 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.3568 -DE/DX = 0.0 ! ! A3 A(2,1,29) 112.0092 -DE/DX = 0.0 ! ! A4 A(6,1,28) 107.0818 -DE/DX = 0.0 ! ! A5 A(6,1,29) 107.1759 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.722 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8739 -DE/DX = 0.0 ! ! A8 A(1,2,26) 110.5194 -DE/DX = 0.0 ! ! A9 A(1,2,27) 110.2878 -DE/DX = 0.0 ! ! A10 A(3,2,26) 109.1507 -DE/DX = 0.0 ! ! A11 A(3,2,27) 109.2782 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.6872 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0788 -DE/DX = 0.0 ! ! A14 A(2,3,10) 113.821 -DE/DX = 0.0 ! ! A15 A(2,3,25) 109.3593 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.6976 -DE/DX = 0.0 ! ! A17 A(4,3,25) 106.4474 -DE/DX = 0.0 ! ! A18 A(10,3,25) 104.9354 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.1212 -DE/DX = 0.0 ! ! A20 A(3,4,9) 123.3903 -DE/DX = 0.0 ! ! A21 A(5,4,9) 121.4538 -DE/DX = 0.0 ! ! A22 A(4,5,6) 129.1098 -DE/DX = 0.0 ! ! A23 A(4,5,8) 115.3457 -DE/DX = 0.0 ! ! A24 A(6,5,8) 115.5168 -DE/DX = 0.0 ! ! A25 A(1,6,5) 115.3677 -DE/DX = 0.0 ! ! A26 A(1,6,7) 124.2359 -DE/DX = 0.0 ! ! A27 A(5,6,7) 120.3822 -DE/DX = 0.0 ! ! A28 A(3,10,11) 122.6452 -DE/DX = 0.0 ! ! A29 A(3,10,15) 124.4188 -DE/DX = 0.0 ! ! A30 A(11,10,15) 112.125 -DE/DX = 0.0 ! ! A31 A(10,11,12) 124.9541 -DE/DX = 0.0 ! ! A32 A(10,11,13) 105.545 -DE/DX = 0.0 ! ! A33 A(12,11,13) 129.4985 -DE/DX = 0.0 ! ! A34 A(11,13,14) 108.3309 -DE/DX = 0.0 ! ! A35 A(11,13,20) 130.1113 -DE/DX = 0.0 ! ! A36 A(14,13,20) 121.5574 -DE/DX = 0.0 ! ! A37 A(13,14,15) 108.4335 -DE/DX = 0.0 ! ! A38 A(13,14,17) 121.5221 -DE/DX = 0.0 ! ! A39 A(15,14,17) 130.0442 -DE/DX = 0.0 ! ! A40 A(10,15,14) 105.483 -DE/DX = 0.0 ! ! A41 A(10,15,16) 125.2186 -DE/DX = 0.0 ! ! A42 A(14,15,16) 129.2942 -DE/DX = 0.0 ! ! A43 A(14,17,18) 117.3765 -DE/DX = 0.0 ! ! A44 A(14,17,24) 120.9103 -DE/DX = 0.0 ! ! A45 A(18,17,24) 121.7128 -DE/DX = 0.0 ! ! A46 A(17,18,19) 121.0965 -DE/DX = 0.0 ! ! A47 A(17,18,23) 119.5581 -DE/DX = 0.0 ! ! A48 A(19,18,23) 119.3453 -DE/DX = 0.0 ! ! A49 A(18,19,20) 121.0863 -DE/DX = 0.0 ! ! A50 A(18,19,22) 119.3532 -DE/DX = 0.0 ! ! A51 A(20,19,22) 119.5604 -DE/DX = 0.0 ! ! A52 A(13,20,19) 117.3611 -DE/DX = 0.0 ! ! A53 A(13,20,21) 120.9338 -DE/DX = 0.0 ! ! A54 A(19,20,21) 121.7048 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.5322 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 66.9819 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -174.0571 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 66.4313 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -173.0545 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) -54.0935 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -174.8181 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) -54.3039 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 64.6571 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 27.7999 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -153.5702 -DE/DX = 0.0 ! ! D12 D(28,1,6,5) -94.0189 -DE/DX = 0.0 ! ! D13 D(28,1,6,7) 84.611 -DE/DX = 0.0 ! ! D14 D(29,1,6,5) 151.7737 -DE/DX = 0.0 ! ! D15 D(29,1,6,7) -29.5963 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 54.3939 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 179.6114 -DE/DX = 0.0 ! ! D18 D(1,2,3,25) -63.4051 -DE/DX = 0.0 ! ! D19 D(26,2,3,4) -66.9443 -DE/DX = 0.0 ! ! D20 D(26,2,3,10) 58.2731 -DE/DX = 0.0 ! ! D21 D(26,2,3,25) 175.2567 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) 175.5273 -DE/DX = 0.0 ! ! D23 D(27,2,3,10) -59.2553 -DE/DX = 0.0 ! ! D24 D(27,2,3,25) 57.7283 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -30.0957 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) 152.0201 -DE/DX = 0.0 ! ! D27 D(10,3,4,5) -157.5514 -DE/DX = 0.0 ! ! D28 D(10,3,4,9) 24.5644 -DE/DX = 0.0 ! ! D29 D(25,3,4,5) 89.4246 -DE/DX = 0.0 ! ! D30 D(25,3,4,9) -88.4595 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 125.3786 -DE/DX = 0.0 ! ! D32 D(2,3,10,15) -65.7556 -DE/DX = 0.0 ! ! D33 D(4,3,10,11) -108.1459 -DE/DX = 0.0 ! ! D34 D(4,3,10,15) 60.7198 -DE/DX = 0.0 ! ! D35 D(25,3,10,11) 5.8543 -DE/DX = 0.0 ! ! D36 D(25,3,10,15) 174.7201 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 3.6215 -DE/DX = 0.0 ! ! D38 D(3,4,5,8) -178.4008 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) -178.4493 -DE/DX = 0.0 ! ! D40 D(9,4,5,8) -0.4717 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -2.2997 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 179.0133 -DE/DX = 0.0 ! ! D43 D(8,5,6,1) 179.7255 -DE/DX = 0.0 ! ! D44 D(8,5,6,7) 1.0385 -DE/DX = 0.0 ! ! D45 D(3,10,11,12) -7.4941 -DE/DX = 0.0 ! ! D46 D(3,10,11,13) 173.0161 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) -177.5921 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) 2.9181 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) -172.7447 -DE/DX = 0.0 ! ! D50 D(3,10,15,16) 7.9405 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -2.854 -DE/DX = 0.0 ! ! D52 D(11,10,15,16) 177.8312 -DE/DX = 0.0 ! ! D53 D(10,11,13,14) -1.7813 -DE/DX = 0.0 ! ! D54 D(10,11,13,20) 178.464 -DE/DX = 0.0 ! ! D55 D(12,11,13,14) 178.7606 -DE/DX = 0.0 ! ! D56 D(12,11,13,20) -0.9941 -DE/DX = 0.0 ! ! D57 D(11,13,14,15) 0.1043 -DE/DX = 0.0 ! ! D58 D(11,13,14,17) -179.7881 -DE/DX = 0.0 ! ! D59 D(20,13,14,15) 179.8841 -DE/DX = 0.0 ! ! D60 D(20,13,14,17) -0.0083 -DE/DX = 0.0 ! ! D61 D(11,13,20,19) 179.6877 -DE/DX = 0.0 ! ! D62 D(11,13,20,21) -0.1304 -DE/DX = 0.0 ! ! D63 D(14,13,20,19) -0.039 -DE/DX = 0.0 ! ! D64 D(14,13,20,21) -179.8571 -DE/DX = 0.0 ! ! D65 D(13,14,15,10) 1.6134 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) -179.1099 -DE/DX = 0.0 ! ! D67 D(17,14,15,10) -178.5064 -DE/DX = 0.0 ! ! D68 D(17,14,15,16) 0.7703 -DE/DX = 0.0 ! ! D69 D(13,14,17,18) 0.0563 -DE/DX = 0.0 ! ! D70 D(13,14,17,24) 179.8466 -DE/DX = 0.0 ! ! D71 D(15,14,17,18) -179.8103 -DE/DX = 0.0 ! ! D72 D(15,14,17,24) -0.02 -DE/DX = 0.0 ! ! D73 D(14,17,18,19) -0.0577 -DE/DX = 0.0 ! ! D74 D(14,17,18,23) 179.84 -DE/DX = 0.0 ! ! D75 D(24,17,18,19) -179.8462 -DE/DX = 0.0 ! ! D76 D(24,17,18,23) 0.0515 -DE/DX = 0.0 ! ! D77 D(17,18,19,20) 0.0114 -DE/DX = 0.0 ! ! D78 D(17,18,19,22) 179.8993 -DE/DX = 0.0 ! ! D79 D(23,18,19,20) -179.8865 -DE/DX = 0.0 ! ! D80 D(23,18,19,22) 0.0014 -DE/DX = 0.0 ! ! D81 D(18,19,20,13) 0.0371 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) 179.8538 -DE/DX = 0.0 ! ! D83 D(22,19,20,13) -179.8505 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -0.0339 -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 0.178039D+01 0.452529D+01 0.150948D+02 x -0.717108D+00 -0.182271D+01 -0.607990D+01 y -0.383407D+00 -0.974524D+00 -0.325066D+01 z 0.158384D+01 0.402571D+01 0.134283D+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 0.151812D+03 0.224962D+02 0.250304D+02 aniso 0.117667D+03 0.174364D+02 0.194006D+02 xx 0.948869D+02 0.140608D+02 0.156447D+02 yx -0.109191D+02 -0.161804D+01 -0.180032D+01 yy 0.139266D+03 0.206371D+02 0.229619D+02 zx 0.195373D+02 0.289512D+01 0.322126D+01 zy 0.148592D+01 0.220191D+00 0.244995D+00 zz 0.221283D+03 0.327907D+02 0.364846D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15422299 0.09643739 -0.17260549 6 0.74139085 1.17040317 2.36310809 6 3.62876491 0.95327362 2.56191432 6 4.97620946 2.19003445 0.30129421 7 3.63256256 2.14882906 -1.95765789 6 1.18491594 1.26190966 -2.42750882 8 0.28229682 1.40662085 -4.53191560 1 4.53622824 2.92212757 -3.46605744 8 7.08582245 3.07874991 0.42219594 7 4.65240779 1.94059913 4.89773122 6 6.21048386 0.49921747 6.50604063 8 6.65104439 -1.73759539 6.25083598 6 7.10661167 2.28669107 8.48949440 6 6.13330368 4.68025285 7.95086526 6 4.57796998 4.50313325 5.60736143 8 3.43467977 6.15233642 4.49363651 6 6.65685672 6.74738146 9.47510073 6 8.20688178 6.34402636 11.58321837 6 9.18298917 3.94311468 12.12334042 6 8.64137390 1.86674158 10.57270531 1 9.39114225 -0.00070672 10.97082760 1 10.38198322 3.69156475 13.77037365 1 8.66402166 7.91736194 12.81988116 1 5.89418224 8.60038003 9.03617735 1 4.17116058 -1.05099413 2.54496967 1 0.19662687 3.15691825 2.54175356 1 -0.13058611 0.13651850 3.92796516 1 0.18786618 -1.95219471 -0.25113886 1 -2.18104181 0.37205416 -0.45741986 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.178039D+01 0.452529D+01 0.150948D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.178039D+01 0.452529D+01 0.150948D+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 0.151812D+03 0.224962D+02 0.250304D+02 aniso 0.117667D+03 0.174364D+02 0.194006D+02 xx 0.130735D+03 0.193729D+02 0.215553D+02 yx 0.327070D+01 0.484668D+00 0.539265D+00 yy 0.144192D+03 0.213671D+02 0.237741D+02 zx 0.602049D+02 0.892145D+01 0.992646D+01 zy 0.178021D+02 0.263799D+01 0.293517D+01 zz 0.180509D+03 0.267487D+02 0.297619D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C13H10N2O4\BESSELMAN\30-Sep- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C13H10O4N2 (S)-thalidomide\\0,1\C,-0.0401573728,0.0731961185,- 0.1031369128\C,-0.1734671417,0.316844499,1.4038490629\C,1.1861834692,0 .1119712846,2.0881186685\C,2.2897953824,0.9752607819,1.452054493\N,2.1 222950627,1.2440566376,0.0975526124\C,1.0599499322,0.8992374665,-0.746 4041009\O,1.0683378533,1.2356767497,-1.9129638839\H,2.8621588612,1.793 1694969,-0.3318025646\O,3.2629512034,1.3689840262,2.0598961227\N,1.159 5181974,0.3305668196,3.5184170319\C,1.6054410857,-0.6345877328,4.44337 50289\O,1.9272894514,-1.7708266351,4.1622341164\C,1.5727584468,0.04028 83682,5.771800839\C,1.1585892163,1.3608446636,5.5835505185\C,0.9100097 56,1.5742604931,4.128637144\O,0.5542716219,2.580252635,3.5485999729\C, 1.0367617965,2.2414579456,6.6482535287\C,1.347044551,1.7553602355,7.92 5075669\C,1.7624283132,0.430771864,8.1137878773\C,1.8813696951,-0.4511 661113,7.0317537291\H,2.2045711198,-1.4787060158,7.1661687074\H,1.9974 91319,0.08410589,9.1160310531\H,1.2663790773,2.4154672203,8.7839744183 \H,0.7163645811,3.2665021828,6.4902336348\H,1.5008617321,-0.9338556674 ,1.9673462508\H,-0.5233252516,1.3351380351,1.5982153843\H,-0.903705322 ,-0.3739838449,1.8368402007\H,0.1918286537,-0.9836470292,-0.3006522951 \H,-0.9666080453,0.2971573778,-0.6378088564\\Version=ES64L-G16RevC.01\ 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IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 1 hours 24 minutes 47.6 seconds. Elapsed time: 0 days 1 hours 24 minutes 48.8 seconds. File lengths (MBytes): RWF= 322 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 09:48:29 2019.