Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237238/Gau-2855632.inp" -scrdir="/scratch/webmo-1704971/237238/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2855633. 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 29-Mar-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ------------------------------ C15H13O3N cis-Knoevenagel 1 Cs ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 N 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 O 21 B22 16 A21 15 D20 0 H 15 B23 14 A22 13 D21 0 H 14 B24 13 A23 18 D22 0 H 12 B25 11 A24 6 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.42183 B2 1.35971 B3 1.40013 B4 1.38021 B5 1.40582 B6 1.39808 B7 1.39468 B8 1.0808 B9 1.0846 B10 1.46764 B11 1.3457 B12 1.46919 B13 1.40449 B14 1.38486 B15 1.38879 B16 1.39082 B17 1.38362 B18 1.0813 B19 1.08053 B20 1.46802 B21 1.22715 B22 1.22709 B23 1.08047 B24 1.08371 B25 1.08664 B26 1.08734 B27 1.08203 B28 1.08284 B29 1.08758 B30 1.09392 B31 1.09392 A1 118.53906 A2 115.85596 A3 120.3998 A4 121.33667 A5 117.30325 A6 119.37443 A7 121.16819 A8 118.71692 A9 123.53981 A10 131.26554 A11 130.74345 A12 118.82438 A13 121.48518 A14 118.76739 A15 121.43651 A16 119.12214 A17 119.23934 A18 119.49647 A19 119.26779 A20 117.8045 A21 117.78849 A22 121.58967 A23 119.24798 A24 115.69414 A25 115.08419 A26 119.70719 A27 121.02578 A28 105.8307 A29 111.28695 A30 111.28436 D1 179.59772 D2 179.61181 D3 0.08898 D4 1.60214 D5 -1.10889 D6 -179.01421 D7 -179.21363 D8 177.96892 D9 32.80068 D10 7.64749 D11 -149.6103 D12 -177.80119 D13 1.04656 D14 0.35371 D15 -0.89252 D16 179.09684 D17 178.62049 D18 179.71968 D19 0.04617 D20 -179.9965 D21 -179.23443 D22 178.62116 D23 -173.34074 D24 -173.80053 D25 -177.1047 D26 -179.25134 D27 179.72591 D28 -61.5368 D29 60.98649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 estimate D2E/DX2 ! ! R2 R(1,30) 1.0876 estimate D2E/DX2 ! ! R3 R(1,31) 1.0939 estimate D2E/DX2 ! ! R4 R(1,32) 1.0939 estimate D2E/DX2 ! ! R5 R(2,3) 1.3597 estimate D2E/DX2 ! ! R6 R(3,4) 1.4001 estimate D2E/DX2 ! ! R7 R(3,8) 1.3947 estimate D2E/DX2 ! ! R8 R(4,5) 1.3802 estimate D2E/DX2 ! ! R9 R(4,29) 1.0828 estimate D2E/DX2 ! ! R10 R(5,6) 1.4058 estimate D2E/DX2 ! ! R11 R(5,28) 1.082 estimate D2E/DX2 ! ! R12 R(6,7) 1.3981 estimate D2E/DX2 ! ! R13 R(6,11) 1.4676 estimate D2E/DX2 ! ! R14 R(7,8) 1.391 estimate D2E/DX2 ! ! R15 R(7,10) 1.0846 estimate D2E/DX2 ! ! R16 R(8,9) 1.0808 estimate D2E/DX2 ! ! R17 R(11,12) 1.3457 estimate D2E/DX2 ! ! R18 R(11,27) 1.0873 estimate D2E/DX2 ! ! R19 R(12,13) 1.4692 estimate D2E/DX2 ! ! R20 R(12,26) 1.0866 estimate D2E/DX2 ! ! R21 R(13,14) 1.4045 estimate D2E/DX2 ! ! R22 R(13,18) 1.4047 estimate D2E/DX2 ! ! R23 R(14,15) 1.3849 estimate D2E/DX2 ! ! R24 R(14,25) 1.0837 estimate D2E/DX2 ! ! R25 R(15,16) 1.3888 estimate D2E/DX2 ! ! R26 R(15,24) 1.0805 estimate D2E/DX2 ! ! R27 R(16,17) 1.3908 estimate D2E/DX2 ! ! R28 R(16,21) 1.468 estimate D2E/DX2 ! ! R29 R(17,18) 1.3836 estimate D2E/DX2 ! ! R30 R(17,20) 1.0805 estimate D2E/DX2 ! ! R31 R(18,19) 1.0813 estimate D2E/DX2 ! ! R32 R(21,22) 1.2271 estimate D2E/DX2 ! ! R33 R(21,23) 1.2271 estimate D2E/DX2 ! ! A1 A(2,1,30) 105.8307 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.287 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.2844 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.3881 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.391 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.5731 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5391 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.856 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.7653 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.3744 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.3998 estimate D2E/DX2 ! ! A12 A(3,4,29) 118.5712 estimate D2E/DX2 ! ! A13 A(5,4,29) 121.0258 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.3367 estimate D2E/DX2 ! ! A15 A(4,5,28) 118.9438 estimate D2E/DX2 ! ! A16 A(6,5,28) 119.7072 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.3033 estimate D2E/DX2 ! ! A18 A(5,6,11) 123.5398 estimate D2E/DX2 ! ! A19 A(7,6,11) 119.0593 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.0728 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.2075 estimate D2E/DX2 ! ! A22 A(8,7,10) 118.7169 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.4725 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.1682 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.3566 estimate D2E/DX2 ! ! A26 A(6,11,12) 131.2655 estimate D2E/DX2 ! ! A27 A(6,11,27) 113.6367 estimate D2E/DX2 ! ! A28 A(12,11,27) 115.0842 estimate D2E/DX2 ! ! A29 A(11,12,13) 130.7435 estimate D2E/DX2 ! ! A30 A(11,12,26) 115.6941 estimate D2E/DX2 ! ! A31 A(13,12,26) 113.5561 estimate D2E/DX2 ! ! A32 A(12,13,14) 118.8244 estimate D2E/DX2 ! ! A33 A(12,13,18) 123.0189 estimate D2E/DX2 ! ! A34 A(14,13,18) 118.0251 estimate D2E/DX2 ! ! A35 A(13,14,15) 121.4852 estimate D2E/DX2 ! ! A36 A(13,14,25) 119.248 estimate D2E/DX2 ! ! A37 A(15,14,25) 119.2652 estimate D2E/DX2 ! ! A38 A(14,15,16) 118.7674 estimate D2E/DX2 ! ! A39 A(14,15,24) 121.5897 estimate D2E/DX2 ! ! A40 A(16,15,24) 119.6423 estimate D2E/DX2 ! ! A41 A(15,16,17) 121.4365 estimate D2E/DX2 ! ! A42 A(15,16,21) 119.2678 estimate D2E/DX2 ! ! A43 A(17,16,21) 119.2927 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.1221 estimate D2E/DX2 ! ! A45 A(16,17,20) 119.4965 estimate D2E/DX2 ! ! A46 A(18,17,20) 121.3796 estimate D2E/DX2 ! ! A47 A(13,18,17) 121.1387 estimate D2E/DX2 ! ! A48 A(13,18,19) 119.6153 estimate D2E/DX2 ! ! A49 A(17,18,19) 119.2393 estimate D2E/DX2 ! ! A50 A(16,21,22) 117.8045 estimate D2E/DX2 ! ! A51 A(16,21,23) 117.7885 estimate D2E/DX2 ! ! A52 A(22,21,23) 124.407 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 179.7259 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.5368 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 60.9865 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.5977 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.3622 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.6118 estimate D2E/DX2 ! ! D7 D(2,3,4,29) -1.0319 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -1.1089 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 178.2474 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.5941 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.1963 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.3835 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.0142 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.089 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 178.8055 estimate D2E/DX2 ! ! D16 D(29,4,5,6) -179.2513 estimate D2E/DX2 ! ! D17 D(29,4,5,28) -0.5349 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 1.6021 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 177.9689 estimate D2E/DX2 ! ! D20 D(28,5,6,7) -177.1047 estimate D2E/DX2 ! ! D21 D(28,5,6,11) -0.7379 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -2.355 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 178.2547 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -178.8908 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 1.7189 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 32.8007 estimate D2E/DX2 ! ! D27 D(5,6,11,27) -145.7678 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -150.8928 estimate D2E/DX2 ! ! D29 D(7,6,11,27) 30.5388 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 1.3932 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -179.1981 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -179.2136 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.1951 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 7.6475 estimate D2E/DX2 ! ! D35 D(6,11,12,26) -173.3407 estimate D2E/DX2 ! ! D36 D(27,11,12,13) -173.8005 estimate D2E/DX2 ! ! D37 D(27,11,12,26) 5.2112 estimate D2E/DX2 ! ! D38 D(11,12,13,14) -149.6103 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 34.6473 estimate D2E/DX2 ! ! D40 D(26,12,13,14) 31.3612 estimate D2E/DX2 ! ! D41 D(26,12,13,18) -144.3813 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -177.8012 estimate D2E/DX2 ! ! D43 D(12,13,14,25) 2.665 estimate D2E/DX2 ! ! D44 D(18,13,14,15) -1.845 estimate D2E/DX2 ! ! D45 D(18,13,14,25) 178.6212 estimate D2E/DX2 ! ! D46 D(12,13,18,17) 177.0604 estimate D2E/DX2 ! ! D47 D(12,13,18,19) -1.9887 estimate D2E/DX2 ! ! D48 D(14,13,18,17) 1.2859 estimate D2E/DX2 ! ! D49 D(14,13,18,19) -177.7632 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 1.0466 estimate D2E/DX2 ! ! D51 D(13,14,15,24) -179.2344 estimate D2E/DX2 ! ! D52 D(25,14,15,16) -179.4197 estimate D2E/DX2 ! ! D53 D(25,14,15,24) 0.2993 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 0.3537 estimate D2E/DX2 ! ! D55 D(14,15,16,21) 179.7197 estimate D2E/DX2 ! ! D56 D(24,15,16,17) -179.3709 estimate D2E/DX2 ! ! D57 D(24,15,16,21) -0.0049 estimate D2E/DX2 ! ! D58 D(15,16,17,18) -0.8925 estimate D2E/DX2 ! ! D59 D(15,16,17,20) 178.6205 estimate D2E/DX2 ! ! D60 D(21,16,17,18) 179.7417 estimate D2E/DX2 ! ! D61 D(21,16,17,20) -0.7453 estimate D2E/DX2 ! ! D62 D(15,16,21,22) 0.0462 estimate D2E/DX2 ! ! D63 D(15,16,21,23) -179.9965 estimate D2E/DX2 ! ! D64 D(17,16,21,22) 179.4259 estimate D2E/DX2 ! ! D65 D(17,16,21,23) -0.6168 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.0443 estimate D2E/DX2 ! ! D67 D(16,17,18,19) 179.0968 estimate D2E/DX2 ! ! D68 D(20,17,18,13) -179.4592 estimate D2E/DX2 ! ! D69 D(20,17,18,19) -0.4067 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 164 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.421833 3 6 0 1.194494 0.000000 2.071445 4 6 0 1.128966 0.008846 3.470010 5 6 0 2.285365 0.001549 4.223445 6 6 0 3.553333 -0.012973 3.616510 7 6 0 3.595901 0.015012 2.219357 8 6 0 2.440493 0.007243 1.444905 9 1 0 2.524759 0.016651 0.367435 10 1 0 4.558243 0.033648 1.719441 11 6 0 4.812940 0.022125 4.368918 12 6 0 5.141665 -0.480212 5.573287 13 6 0 4.394639 -1.361308 6.481107 14 6 0 4.606009 -1.244118 7.864647 15 6 0 3.965449 -2.076484 8.767248 16 6 0 3.113544 -3.059789 8.281342 17 6 0 2.900720 -3.225700 6.916947 18 6 0 3.539115 -2.379150 6.028015 19 1 0 3.386585 -2.515765 4.966277 20 1 0 2.248622 -4.015372 6.572359 21 7 0 2.433632 -3.952241 9.228094 22 8 0 2.649380 -3.788479 10.424975 23 8 0 1.687148 -4.811302 8.769273 24 1 0 4.117444 -1.979873 9.832597 25 1 0 5.279860 -0.480212 8.234500 26 1 0 6.126651 -0.209451 5.943791 27 1 0 5.606354 0.569268 3.865502 28 1 0 2.207590 0.028390 5.302346 29 1 0 0.155010 0.032155 3.942678 30 1 0 -1.046322 -0.005005 -0.296688 31 1 0 0.485788 0.896082 -0.397137 32 1 0 0.494378 -0.891385 -0.397089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421833 0.000000 3 C 2.391171 1.359710 0.000000 4 C 3.649056 2.338733 1.400127 0.000000 5 C 4.802123 3.615512 2.412697 1.380209 0.000000 6 C 5.070058 4.176476 2.819843 2.428887 1.405818 7 C 4.225669 3.683311 2.406005 2.765852 2.394589 8 C 2.836161 2.440613 1.394675 2.412707 2.782873 9 H 2.551410 2.736136 2.161835 3.402098 3.863464 10 H 4.871877 4.568072 3.382284 3.850330 3.381870 11 C 6.500179 5.643598 4.286260 3.792081 2.531842 12 C 7.597951 6.625851 5.298459 4.556831 3.195719 13 C 7.948004 6.838294 5.615978 4.648511 3.376900 14 C 9.198686 8.017044 6.837211 5.742176 4.493932 15 C 9.843841 8.601842 7.538153 6.360422 5.271342 16 C 9.361468 8.130764 7.183863 6.041853 5.150165 17 C 8.164770 7.001114 6.065908 5.048047 4.248382 18 C 7.383946 6.277150 5.178036 4.249087 3.239767 19 H 6.516283 5.510092 4.417510 3.702610 2.846288 20 H 8.023430 6.907057 6.123123 5.203128 4.653429 21 N 10.329592 9.081876 8.268814 7.109704 6.379729 22 O 11.404030 10.120690 9.287127 8.068636 7.277073 23 O 10.143729 8.943152 8.261491 7.185234 6.647251 24 H 10.842196 9.571531 8.526372 7.305376 6.224559 25 H 9.793596 8.632494 7.409728 6.337939 5.028683 26 H 8.538640 7.617600 6.274162 5.580690 4.214213 27 H 6.833548 6.142214 4.796584 4.529623 3.388126 28 H 5.743617 4.464599 3.386133 2.126328 1.082034 29 H 3.945855 2.525811 2.140812 1.082844 2.148995 30 H 1.087584 2.011997 3.260266 4.349723 5.615318 31 H 1.093924 2.085091 2.720133 4.019414 5.038695 32 H 1.093918 2.085055 2.716319 4.020892 5.035306 6 7 8 9 10 6 C 0.000000 7 C 1.398082 0.000000 8 C 2.440223 1.390972 0.000000 9 H 3.408127 2.139384 1.080801 0.000000 10 H 2.147298 1.084603 2.135634 2.441980 0.000000 11 C 1.467638 2.470192 3.765445 4.609520 2.661716 12 C 2.563219 3.726054 4.957568 5.847732 3.931484 13 C 3.275931 4.549149 5.572697 6.540047 4.964487 14 C 4.546483 5.871543 6.889735 7.882216 6.276824 15 C 5.563993 6.883734 7.764284 8.775743 7.380762 16 C 5.589022 6.814304 7.523068 8.511232 7.396963 17 C 4.651925 5.749160 6.372360 7.317807 6.354904 18 C 3.378514 4.499013 5.282683 6.229844 5.042225 19 H 2.848446 3.740885 4.434041 5.320266 4.291181 20 H 5.143784 6.083403 6.519896 7.405035 6.729022 21 N 6.947045 8.137097 8.732444 9.709360 8.762485 22 O 7.837523 9.093658 9.751554 10.754007 9.697357 23 O 7.284063 8.356916 8.799561 9.726335 9.023129 24 H 6.544208 7.887522 8.781467 9.803675 8.370894 25 H 4.952276 6.266012 7.375514 8.350339 6.575011 26 H 3.475170 4.508491 5.820197 6.642327 4.512664 27 H 2.148464 2.656862 4.024653 4.694474 2.447652 28 H 2.157494 3.381185 3.864524 4.945107 4.285185 29 H 3.414238 3.848359 3.385694 4.289326 4.932672 30 H 6.039041 5.280258 3.897587 3.632375 5.956293 31 H 5.132794 4.158742 2.829139 2.348483 4.669967 32 H 5.122284 4.157739 2.826277 2.351908 4.674440 11 12 13 14 15 11 C 0.000000 12 C 1.345700 0.000000 13 C 2.559337 1.469189 0.000000 14 C 3.723749 2.474026 1.404490 0.000000 15 C 4.946484 3.759382 2.433540 1.384861 0.000000 16 C 5.262433 4.254533 2.786914 2.386997 1.388790 17 C 4.549440 3.790113 2.428519 2.780793 2.424449 18 C 3.184550 2.526047 1.404712 2.408273 2.788684 19 H 2.971904 2.755403 2.154914 3.391847 3.869810 20 H 5.266143 4.676024 3.414348 3.860976 3.394748 21 N 6.713291 5.722415 4.254928 3.729898 2.465219 22 O 7.475127 6.379262 4.948856 4.105783 2.722320 23 O 7.245392 6.395807 4.946581 4.697116 3.559478 24 H 5.860333 4.630306 3.419348 2.157049 1.080465 25 H 3.925949 2.664798 2.152750 1.083706 2.135318 26 H 2.063901 1.086638 2.148336 2.659430 4.016032 27 H 1.087336 2.057638 3.469405 4.503578 5.806865 28 H 2.767522 2.990131 2.846739 3.733239 4.418835 29 H 4.677403 5.271446 5.134181 6.068122 6.499406 30 H 7.489965 8.542460 8.796711 10.004581 10.562377 31 H 6.496409 7.695281 8.227100 9.477012 10.243541 32 H 6.496099 7.577053 7.921013 9.235053 9.871062 16 17 18 19 20 16 C 0.000000 17 C 1.390824 0.000000 18 C 2.392041 1.383616 0.000000 19 H 3.370485 2.131944 1.081303 0.000000 20 H 2.140525 1.080535 2.153811 2.474526 0.000000 21 N 1.468022 2.467272 3.733257 4.597245 2.662919 22 O 2.311190 3.561762 4.702243 5.653375 3.880043 23 O 2.310947 2.723601 4.106048 4.756085 2.403162 24 H 2.140193 3.396103 3.868944 4.949990 4.273746 25 H 3.368878 3.864448 3.391863 4.290600 4.944540 26 H 4.761028 4.522324 3.377874 3.712490 5.469848 27 H 6.235688 5.570777 4.200371 3.956831 6.294471 28 H 4.385432 3.698170 2.845313 2.824128 4.238706 29 H 6.094017 5.196039 4.649214 4.240605 5.261266 30 H 10.010934 8.831113 8.164844 7.324847 8.609502 31 H 9.892928 8.735950 7.831509 6.987241 8.706541 32 H 9.320792 8.045784 7.264010 6.306280 7.836445 21 22 23 24 25 21 N 0.000000 22 O 1.227147 0.000000 23 O 1.227086 2.171038 0.000000 24 H 2.662871 2.403576 3.879947 0.000000 25 H 4.598176 4.760487 5.652601 2.480748 0.000000 26 H 6.199476 6.706852 6.990677 4.721664 2.457175 27 H 7.698545 8.411917 8.267870 6.657417 4.505125 28 H 5.595356 6.403514 5.976040 5.310728 4.277271 29 H 7.000225 7.927125 7.007321 7.378366 6.704204 30 H 10.881738 11.955206 10.619040 11.539801 10.631443 31 H 10.951959 11.989344 10.864648 11.229760 9.969076 32 H 10.284633 11.408517 10.040450 10.906782 9.877967 26 27 28 29 30 26 H 0.000000 27 H 2.279561 0.000000 28 H 3.978324 3.729433 0.000000 29 H 6.302644 5.478285 2.462072 0.000000 30 H 9.509834 7.868400 6.475975 4.406451 0.000000 31 H 8.558558 6.670615 6.016777 4.437317 1.780284 32 H 8.508484 6.814359 6.022013 4.449907 1.780311 31 32 31 H 0.000000 32 H 1.787488 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.820038 -1.855823 -0.179171 2 8 0 -4.555203 -1.842047 0.470145 3 6 0 -3.737723 -0.772731 0.277529 4 6 0 -2.510361 -0.813462 0.950046 5 6 0 -1.605168 0.219630 0.814685 6 6 0 -1.884791 1.335537 0.006671 7 6 0 -3.130617 1.372644 -0.626711 8 6 0 -4.048124 0.333360 -0.513251 9 1 0 -4.993579 0.402201 -1.032392 10 1 0 -3.389949 2.232720 -1.234478 11 6 0 -0.977208 2.479800 -0.137954 12 6 0 0.366262 2.554955 -0.119306 13 6 0 1.385583 1.497180 -0.094561 14 6 0 2.610658 1.752128 0.543236 15 6 0 3.626694 0.811270 0.560471 16 6 0 3.427091 -0.399950 -0.089022 17 6 0 2.238749 -0.678221 -0.755956 18 6 0 1.228618 0.267309 -0.754861 19 1 0 0.309585 0.058986 -1.285141 20 1 0 2.125475 -1.621963 -1.269839 21 7 0 4.499167 -1.402798 -0.082956 22 8 0 5.539961 -1.124527 0.504584 23 8 0 4.293817 -2.463284 -0.665143 24 1 0 4.565249 1.000911 1.061027 25 1 0 2.761345 2.703724 1.039398 26 1 0 0.782314 3.558581 -0.139740 27 1 0 -1.490427 3.430498 -0.260750 28 1 0 -0.672014 0.173108 1.360447 29 1 0 -2.294811 -1.665012 1.583253 30 1 0 -6.291789 -2.792139 0.109971 31 1 0 -6.443616 -1.018752 0.148141 32 1 0 -5.708309 -1.826164 -1.266964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7571733 0.1577192 0.1360495 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.9101518912 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.07D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.92D-07 NBFU= 590 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18945507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1848 1308. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2370 2348. Error on total polarization charges = 0.01871 SCF Done: E(RB3LYP) = -859.996750154 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17208 -19.17200 -19.16654 -14.56577 -10.24546 Alpha occ. eigenvalues -- -10.24041 -10.22364 -10.21244 -10.20354 -10.20293 Alpha occ. eigenvalues -- -10.19541 -10.19506 -10.19242 -10.18905 -10.18717 Alpha occ. eigenvalues -- -10.18568 -10.18465 -10.18087 -10.17917 -1.24684 Alpha occ. eigenvalues -- -1.08063 -1.07374 -0.90029 -0.87342 -0.83430 Alpha occ. eigenvalues -- -0.79768 -0.77740 -0.76605 -0.75524 -0.71970 Alpha occ. eigenvalues -- -0.69417 -0.64090 -0.62671 -0.62469 -0.60267 Alpha occ. eigenvalues -- -0.57758 -0.56929 -0.55148 -0.54485 -0.53691 Alpha occ. eigenvalues -- -0.51111 -0.50575 -0.48802 -0.47762 -0.46880 Alpha occ. eigenvalues -- -0.46059 -0.45204 -0.44736 -0.44142 -0.43370 Alpha occ. eigenvalues -- -0.42161 -0.40177 -0.39866 -0.39253 -0.37300 Alpha occ. eigenvalues -- -0.36878 -0.35908 -0.34505 -0.33906 -0.33588 Alpha occ. eigenvalues -- -0.33258 -0.31624 -0.31376 -0.28370 -0.27230 Alpha occ. eigenvalues -- -0.26636 -0.22113 Alpha virt. eigenvalues -- -0.11184 -0.05321 -0.03829 -0.02180 -0.00495 Alpha virt. eigenvalues -- -0.00155 0.01003 0.01317 0.02385 0.02530 Alpha virt. eigenvalues -- 0.02817 0.03179 0.03840 0.04172 0.04579 Alpha virt. eigenvalues -- 0.05084 0.05120 0.05583 0.06459 0.06766 Alpha virt. eigenvalues -- 0.07051 0.08090 0.08178 0.08917 0.09113 Alpha virt. eigenvalues -- 0.09816 0.10087 0.10742 0.11143 0.11264 Alpha virt. eigenvalues -- 0.11837 0.12400 0.12948 0.13107 0.13291 Alpha virt. eigenvalues -- 0.13602 0.13847 0.14033 0.14567 0.14726 Alpha virt. eigenvalues -- 0.15225 0.15478 0.15641 0.16347 0.16546 Alpha virt. eigenvalues -- 0.16772 0.17085 0.17573 0.18043 0.18314 Alpha virt. eigenvalues -- 0.18519 0.19052 0.19314 0.19559 0.20012 Alpha virt. eigenvalues -- 0.20117 0.20495 0.20818 0.20835 0.21046 Alpha virt. eigenvalues -- 0.21343 0.21649 0.21844 0.22115 0.22457 Alpha virt. eigenvalues -- 0.22938 0.23385 0.23638 0.23814 0.24155 Alpha virt. eigenvalues -- 0.24642 0.24710 0.25178 0.25919 0.26154 Alpha virt. eigenvalues -- 0.26260 0.26741 0.27084 0.27355 0.27777 Alpha virt. eigenvalues -- 0.28131 0.28325 0.28674 0.28896 0.29036 Alpha virt. eigenvalues -- 0.29448 0.29889 0.30394 0.30660 0.30871 Alpha virt. eigenvalues -- 0.30916 0.32016 0.32107 0.32512 0.32692 Alpha virt. eigenvalues -- 0.33348 0.33712 0.34285 0.34615 0.35494 Alpha virt. eigenvalues -- 0.36060 0.36683 0.37438 0.38692 0.39119 Alpha virt. eigenvalues -- 0.39556 0.40875 0.41060 0.42757 0.43040 Alpha virt. eigenvalues -- 0.43420 0.44930 0.45119 0.46785 0.48469 Alpha virt. eigenvalues -- 0.48564 0.49339 0.50436 0.50606 0.51143 Alpha virt. eigenvalues -- 0.51901 0.51993 0.52603 0.52729 0.53898 Alpha virt. eigenvalues -- 0.54058 0.54321 0.54575 0.55563 0.55878 Alpha virt. eigenvalues -- 0.56692 0.57256 0.57385 0.58544 0.59309 Alpha virt. eigenvalues -- 0.59780 0.60093 0.60907 0.61637 0.61871 Alpha virt. eigenvalues -- 0.62262 0.62557 0.63054 0.63603 0.64081 Alpha virt. eigenvalues -- 0.64666 0.64969 0.66243 0.66325 0.66554 Alpha virt. eigenvalues -- 0.67238 0.67454 0.67885 0.68395 0.68780 Alpha virt. eigenvalues -- 0.69295 0.69766 0.70167 0.70685 0.71228 Alpha virt. eigenvalues -- 0.71630 0.72394 0.73192 0.74321 0.75320 Alpha virt. eigenvalues -- 0.75404 0.76264 0.77259 0.78010 0.78534 Alpha virt. eigenvalues -- 0.78779 0.79705 0.80098 0.80431 0.80780 Alpha virt. eigenvalues -- 0.81435 0.81938 0.82397 0.82686 0.82969 Alpha virt. eigenvalues -- 0.83510 0.84398 0.84798 0.85046 0.85444 Alpha virt. eigenvalues -- 0.85877 0.86097 0.86770 0.88139 0.88293 Alpha virt. eigenvalues -- 0.89060 0.89763 0.90406 0.91504 0.92130 Alpha virt. eigenvalues -- 0.92756 0.94964 0.95174 0.95572 0.97625 Alpha virt. eigenvalues -- 0.99118 1.00804 1.01908 1.02704 1.02974 Alpha virt. eigenvalues -- 1.03779 1.04383 1.05627 1.06493 1.06827 Alpha virt. eigenvalues -- 1.07720 1.09245 1.10696 1.11291 1.11814 Alpha virt. eigenvalues -- 1.12473 1.13018 1.13387 1.14828 1.15371 Alpha virt. eigenvalues -- 1.16195 1.16640 1.16925 1.17185 1.18191 Alpha virt. eigenvalues -- 1.19744 1.20928 1.21244 1.22584 1.23699 Alpha virt. eigenvalues -- 1.24103 1.24848 1.25465 1.27662 1.27783 Alpha virt. eigenvalues -- 1.28661 1.29067 1.30038 1.30914 1.31550 Alpha virt. eigenvalues -- 1.32502 1.33127 1.33749 1.34905 1.35507 Alpha virt. eigenvalues -- 1.36046 1.36184 1.37128 1.38196 1.39764 Alpha virt. eigenvalues -- 1.40547 1.41708 1.42376 1.43651 1.44766 Alpha virt. eigenvalues -- 1.48200 1.49426 1.50256 1.50960 1.51681 Alpha virt. eigenvalues -- 1.52169 1.52687 1.53987 1.55836 1.57954 Alpha virt. eigenvalues -- 1.59928 1.60178 1.61360 1.62551 1.63422 Alpha virt. eigenvalues -- 1.64222 1.65116 1.66695 1.67665 1.67974 Alpha virt. eigenvalues -- 1.69854 1.72242 1.73301 1.73888 1.75118 Alpha virt. eigenvalues -- 1.75540 1.76665 1.77780 1.79763 1.80088 Alpha virt. eigenvalues -- 1.80874 1.82019 1.83585 1.84372 1.85064 Alpha virt. eigenvalues -- 1.85454 1.88248 1.88405 1.88839 1.90772 Alpha virt. eigenvalues -- 1.93114 1.94505 1.97078 1.97869 2.00223 Alpha virt. eigenvalues -- 2.02526 2.04614 2.04885 2.09377 2.15033 Alpha virt. eigenvalues -- 2.16762 2.17309 2.19385 2.20516 2.22716 Alpha virt. eigenvalues -- 2.24527 2.25003 2.26606 2.28306 2.31973 Alpha virt. eigenvalues -- 2.33102 2.36311 2.37382 2.39280 2.39496 Alpha virt. eigenvalues -- 2.40450 2.45409 2.49553 2.51885 2.52305 Alpha virt. eigenvalues -- 2.54454 2.57187 2.59047 2.59601 2.62008 Alpha virt. eigenvalues -- 2.63603 2.63809 2.65426 2.66016 2.67865 Alpha virt. eigenvalues -- 2.68152 2.71081 2.71863 2.72706 2.76121 Alpha virt. eigenvalues -- 2.76983 2.78127 2.78756 2.79254 2.80949 Alpha virt. eigenvalues -- 2.81716 2.82868 2.83208 2.84157 2.84433 Alpha virt. eigenvalues -- 2.85398 2.86814 2.87499 2.88459 2.89970 Alpha virt. eigenvalues -- 2.92576 2.94365 2.96576 2.98230 3.00240 Alpha virt. eigenvalues -- 3.03054 3.04175 3.05075 3.06946 3.07242 Alpha virt. eigenvalues -- 3.09725 3.10119 3.10464 3.11126 3.11972 Alpha virt. eigenvalues -- 3.13628 3.14091 3.16658 3.18205 3.18401 Alpha virt. eigenvalues -- 3.18926 3.21290 3.22999 3.24323 3.26016 Alpha virt. eigenvalues -- 3.26165 3.27009 3.28963 3.29986 3.30803 Alpha virt. eigenvalues -- 3.32991 3.34028 3.34746 3.35246 3.36334 Alpha virt. eigenvalues -- 3.36804 3.37444 3.39231 3.41326 3.42567 Alpha virt. eigenvalues -- 3.43820 3.45062 3.45798 3.45952 3.46174 Alpha virt. eigenvalues -- 3.47525 3.48278 3.50255 3.51121 3.51790 Alpha virt. eigenvalues -- 3.54026 3.54331 3.56876 3.57035 3.57671 Alpha virt. eigenvalues -- 3.58127 3.58532 3.59212 3.60492 3.61042 Alpha virt. eigenvalues -- 3.61949 3.62331 3.62951 3.63721 3.64092 Alpha virt. eigenvalues -- 3.65747 3.66376 3.67693 3.68926 3.70333 Alpha virt. eigenvalues -- 3.70894 3.72681 3.73297 3.75842 3.77209 Alpha virt. eigenvalues -- 3.78466 3.78785 3.80258 3.80706 3.80982 Alpha virt. eigenvalues -- 3.82688 3.84988 3.85348 3.86270 3.87032 Alpha virt. eigenvalues -- 3.88924 3.92054 3.93466 3.94496 3.95522 Alpha virt. eigenvalues -- 3.96494 3.97733 4.00135 4.00908 4.04470 Alpha virt. eigenvalues -- 4.05189 4.10199 4.10972 4.12198 4.14097 Alpha virt. eigenvalues -- 4.16538 4.17163 4.17708 4.23814 4.27563 Alpha virt. eigenvalues -- 4.32627 4.41740 4.47132 4.54085 4.55943 Alpha virt. eigenvalues -- 4.62492 4.64810 4.66832 4.75727 4.80309 Alpha virt. eigenvalues -- 4.81048 4.81554 4.82497 4.84929 5.00505 Alpha virt. eigenvalues -- 5.01277 5.03188 5.03398 5.04128 5.10401 Alpha virt. eigenvalues -- 5.12615 5.26469 5.29071 5.48139 5.49767 Alpha virt. eigenvalues -- 5.51355 5.90172 5.98766 6.32496 6.71115 Alpha virt. eigenvalues -- 6.73106 6.80412 6.83280 6.90977 6.94718 Alpha virt. eigenvalues -- 6.97635 7.03010 7.03307 7.07500 7.15863 Alpha virt. eigenvalues -- 7.25070 7.28463 7.44259 7.51139 23.67417 Alpha virt. eigenvalues -- 23.73010 23.87706 23.99482 24.00843 24.03037 Alpha virt. eigenvalues -- 24.04376 24.06766 24.07925 24.10792 24.13557 Alpha virt. eigenvalues -- 24.15067 24.16177 24.17961 24.26309 35.55200 Alpha virt. eigenvalues -- 49.93741 50.04281 50.05070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888692 0.199264 -0.048223 0.124764 0.049363 -0.014848 2 O 0.199264 8.452377 0.493473 -0.663809 0.076580 -0.062564 3 C -0.048223 0.493473 6.963511 -1.434173 1.225141 -0.974948 4 C 0.124764 -0.663809 -1.434173 10.064255 -2.096911 0.572090 5 C 0.049363 0.076580 1.225141 -2.096911 9.044251 -0.938930 6 C -0.014848 -0.062564 -0.974948 0.572090 -0.938930 7.239288 7 C -0.046321 0.068736 0.503918 -1.549544 0.328898 0.745057 8 C -0.203360 0.033809 -0.113005 -0.377475 -0.634043 -0.050169 9 H -0.004159 -0.006758 -0.146005 0.010668 -0.017736 0.037984 10 H 0.000549 -0.000460 0.011272 -0.016174 0.028955 -0.065309 11 C -0.005426 -0.008879 -0.432886 0.690265 0.110699 0.099092 12 C -0.000610 -0.001259 -0.113475 0.188230 -0.690065 -0.356184 13 C -0.000419 -0.000122 -0.093102 0.163920 0.134470 -0.700353 14 C -0.000168 -0.000014 -0.025327 0.155700 -0.038714 -0.318319 15 C -0.000000 0.000018 -0.006245 -0.023815 -0.047401 0.011350 16 C 0.000093 0.000172 -0.013299 0.075499 -0.027074 -0.128709 17 C 0.000560 0.001616 0.036160 -0.235611 0.131115 0.220221 18 C -0.000092 -0.002010 -0.049483 0.275183 -0.479283 -0.079057 19 H 0.000037 0.000026 0.002090 -0.014111 -0.011480 0.027113 20 H -0.000001 0.000000 -0.000170 0.001063 -0.000232 -0.001904 21 N 0.000000 -0.000000 0.000485 -0.000672 -0.000493 0.000835 22 O -0.000000 -0.000000 0.000023 -0.000146 -0.000118 0.000506 23 O -0.000000 -0.000000 -0.000155 -0.000860 0.000120 0.001260 24 H 0.000000 -0.000000 0.000009 0.000019 0.000168 0.000144 25 H -0.000000 0.000000 0.000027 -0.000360 -0.002371 0.004662 26 H -0.000002 0.000000 -0.000589 0.001282 -0.003722 0.018770 27 H 0.000014 -0.000006 -0.000171 -0.001542 -0.002591 -0.101326 28 H 0.000080 -0.000816 0.033860 -0.119668 0.518458 -0.078295 29 H -0.001790 0.008518 -0.106602 0.511859 -0.113392 0.031740 30 H 0.407722 -0.045916 0.016285 -0.004795 0.002222 -0.001641 31 H 0.414048 -0.032088 -0.040631 0.016379 -0.006296 0.003143 32 H 0.414794 -0.033328 -0.037697 0.005219 -0.002303 0.002463 7 8 9 10 11 12 1 C -0.046321 -0.203360 -0.004159 0.000549 -0.005426 -0.000610 2 O 0.068736 0.033809 -0.006758 -0.000460 -0.008879 -0.001259 3 C 0.503918 -0.113005 -0.146005 0.011272 -0.432886 -0.113475 4 C -1.549544 -0.377475 0.010668 -0.016174 0.690265 0.188230 5 C 0.328898 -0.634043 -0.017736 0.028955 0.110699 -0.690065 6 C 0.745057 -0.050169 0.037984 -0.065309 0.099092 -0.356184 7 C 8.018512 -0.390287 0.015820 0.435267 -1.062763 -0.013090 8 C -0.390287 6.994353 0.444940 -0.031598 0.356322 -0.207104 9 H 0.015820 0.444940 0.545678 -0.006093 0.010083 0.001397 10 H 0.435267 -0.031598 -0.006093 0.553975 -0.013971 -0.008852 11 C -1.062763 0.356322 0.010083 -0.013971 8.879683 -1.536126 12 C -0.013090 -0.207104 0.001397 -0.008852 -1.536126 11.220920 13 C -0.582408 0.147350 -0.000100 0.000816 -0.501078 -1.895262 14 C -0.057404 -0.030837 -0.000008 0.000179 0.035955 0.069199 15 C 0.011034 0.014137 -0.000006 -0.000039 -0.126838 -0.189594 16 C -0.075516 0.014284 0.000010 0.000030 -0.032395 -0.857150 17 C 0.090576 0.030709 0.000054 0.000068 0.070933 0.516980 18 C -0.209512 0.003610 0.000310 -0.001831 -0.611098 -0.042270 19 H 0.008691 -0.001912 -0.000003 0.000023 0.016210 -0.025991 20 H -0.000288 0.000083 -0.000000 -0.000000 -0.000128 -0.002015 21 N 0.000534 -0.000038 -0.000000 0.000000 -0.001584 -0.008390 22 O 0.000060 -0.000017 0.000000 -0.000000 -0.000375 0.010798 23 O 0.000264 -0.000083 0.000000 -0.000000 -0.000552 0.012961 24 H 0.000022 -0.000003 0.000000 -0.000000 0.001255 0.003540 25 H 0.000590 -0.000100 -0.000000 0.000000 -0.010125 0.030925 26 H -0.000655 -0.000521 -0.000001 -0.000073 0.030783 0.394243 27 H -0.011733 0.016439 -0.000020 0.004623 0.405183 -0.005927 28 H 0.018637 -0.009404 0.000104 -0.000462 -0.038520 0.011296 29 H -0.010423 0.027815 -0.000331 0.000092 0.005836 -0.001052 30 H 0.002379 -0.005124 0.000274 -0.000002 -0.000165 -0.000001 31 H 0.012087 0.009718 -0.001455 0.000051 0.000329 0.000064 32 H 0.003144 0.023710 -0.001365 0.000037 0.000039 -0.000092 13 14 15 16 17 18 1 C -0.000419 -0.000168 -0.000000 0.000093 0.000560 -0.000092 2 O -0.000122 -0.000014 0.000018 0.000172 0.001616 -0.002010 3 C -0.093102 -0.025327 -0.006245 -0.013299 0.036160 -0.049483 4 C 0.163920 0.155700 -0.023815 0.075499 -0.235611 0.275183 5 C 0.134470 -0.038714 -0.047401 -0.027074 0.131115 -0.479283 6 C -0.700353 -0.318319 0.011350 -0.128709 0.220221 -0.079057 7 C -0.582408 -0.057404 0.011034 -0.075516 0.090576 -0.209512 8 C 0.147350 -0.030837 0.014137 0.014284 0.030709 0.003610 9 H -0.000100 -0.000008 -0.000006 0.000010 0.000054 0.000310 10 H 0.000816 0.000179 -0.000039 0.000030 0.000068 -0.001831 11 C -0.501078 0.035955 -0.126838 -0.032395 0.070933 -0.611098 12 C -1.895262 0.069199 -0.189594 -0.857150 0.516980 -0.042270 13 C 10.248706 -0.865894 0.754567 -1.681439 0.076227 -0.361592 14 C -0.865894 11.369969 -1.869187 -0.048190 -2.597000 0.132150 15 C 0.754567 -1.869187 10.655697 -0.728842 -0.989569 -1.903416 16 C -1.681439 -0.048190 -0.728842 10.606310 -0.886493 0.089314 17 C 0.076227 -2.597000 -0.989569 -0.886493 11.066927 -1.807871 18 C -0.361592 0.132150 -1.903416 0.089314 -1.807871 11.326805 19 H -0.090966 0.025400 -0.009557 0.038415 -0.111210 0.494324 20 H 0.034156 -0.013332 0.003844 -0.117802 0.516783 -0.064947 21 N -0.033888 0.021894 -0.078788 0.071291 -0.069931 0.098992 22 O 0.053987 0.069158 0.264052 -0.502037 0.048513 -0.001311 23 O 0.060838 0.006026 0.065902 -0.504360 0.268265 0.034647 24 H 0.026300 -0.045729 0.489899 -0.112063 -0.000242 -0.009003 25 H -0.145869 0.483120 -0.051975 0.033674 -0.000362 0.002123 26 H -0.115810 0.005162 0.006205 0.001522 -0.005117 -0.004345 27 H 0.024560 -0.005486 0.000813 -0.000491 0.002401 0.002920 28 H 0.020820 0.006250 -0.001448 0.001994 -0.012475 -0.008992 29 H -0.001213 -0.000373 0.000114 0.000072 0.001551 -0.000304 30 H -0.000007 -0.000000 -0.000000 0.000000 0.000003 -0.000003 31 H -0.000018 -0.000000 0.000000 0.000001 0.000028 -0.000014 32 H 0.000032 -0.000001 0.000000 -0.000005 -0.000087 0.000071 19 20 21 22 23 24 1 C 0.000037 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000026 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.002090 -0.000170 0.000485 0.000023 -0.000155 0.000009 4 C -0.014111 0.001063 -0.000672 -0.000146 -0.000860 0.000019 5 C -0.011480 -0.000232 -0.000493 -0.000118 0.000120 0.000168 6 C 0.027113 -0.001904 0.000835 0.000506 0.001260 0.000144 7 C 0.008691 -0.000288 0.000534 0.000060 0.000264 0.000022 8 C -0.001912 0.000083 -0.000038 -0.000017 -0.000083 -0.000003 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000023 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.016210 -0.000128 -0.001584 -0.000375 -0.000552 0.001255 12 C -0.025991 -0.002015 -0.008390 0.010798 0.012961 0.003540 13 C -0.090966 0.034156 -0.033888 0.053987 0.060838 0.026300 14 C 0.025400 -0.013332 0.021894 0.069158 0.006026 -0.045729 15 C -0.009557 0.003844 -0.078788 0.264052 0.065902 0.489899 16 C 0.038415 -0.117802 0.071291 -0.502037 -0.504360 -0.112063 17 C -0.111210 0.516783 -0.069931 0.048513 0.268265 -0.000242 18 C 0.494324 -0.064947 0.098992 -0.001311 0.034647 -0.009003 19 H 0.526928 -0.004775 -0.000737 0.000050 0.000204 0.000084 20 H -0.004775 0.511203 -0.009764 0.000078 0.002659 -0.000295 21 N -0.000737 -0.009764 6.177218 0.434231 0.437073 -0.009253 22 O 0.000050 0.000078 0.434231 7.885512 -0.063577 0.001997 23 O 0.000204 0.002659 0.437073 -0.063577 7.881022 -0.000037 24 H 0.000084 -0.000295 -0.009253 0.001997 -0.000037 0.511992 25 H -0.000360 0.000077 -0.000557 0.000162 0.000049 -0.005221 26 H 0.000072 0.000024 -0.000025 0.000001 0.000000 -0.000015 27 H -0.000162 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000286 0.000020 -0.000012 -0.000005 -0.000009 -0.000004 29 H 0.000025 -0.000001 -0.000000 -0.000000 0.000001 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000002 0.000014 0.000080 -0.001790 0.407722 2 O 0.000000 0.000000 -0.000006 -0.000816 0.008518 -0.045916 3 C 0.000027 -0.000589 -0.000171 0.033860 -0.106602 0.016285 4 C -0.000360 0.001282 -0.001542 -0.119668 0.511859 -0.004795 5 C -0.002371 -0.003722 -0.002591 0.518458 -0.113392 0.002222 6 C 0.004662 0.018770 -0.101326 -0.078295 0.031740 -0.001641 7 C 0.000590 -0.000655 -0.011733 0.018637 -0.010423 0.002379 8 C -0.000100 -0.000521 0.016439 -0.009404 0.027815 -0.005124 9 H -0.000000 -0.000001 -0.000020 0.000104 -0.000331 0.000274 10 H 0.000000 -0.000073 0.004623 -0.000462 0.000092 -0.000002 11 C -0.010125 0.030783 0.405183 -0.038520 0.005836 -0.000165 12 C 0.030925 0.394243 -0.005927 0.011296 -0.001052 -0.000001 13 C -0.145869 -0.115810 0.024560 0.020820 -0.001213 -0.000007 14 C 0.483120 0.005162 -0.005486 0.006250 -0.000373 -0.000000 15 C -0.051975 0.006205 0.000813 -0.001448 0.000114 -0.000000 16 C 0.033674 0.001522 -0.000491 0.001994 0.000072 0.000000 17 C -0.000362 -0.005117 0.002401 -0.012475 0.001551 0.000003 18 C 0.002123 -0.004345 0.002920 -0.008992 -0.000304 -0.000003 19 H -0.000360 0.000072 -0.000162 -0.000286 0.000025 0.000000 20 H 0.000077 0.000024 -0.000001 0.000020 -0.000001 0.000000 21 N -0.000557 -0.000025 0.000002 -0.000012 -0.000000 0.000000 22 O 0.000162 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000049 0.000000 0.000000 -0.000009 0.000001 -0.000000 24 H -0.005221 -0.000015 -0.000001 -0.000004 -0.000000 -0.000000 25 H 0.538300 0.004331 -0.000064 0.000015 -0.000000 0.000000 26 H 0.004331 0.564332 -0.012768 -0.000189 -0.000002 -0.000000 27 H -0.000064 -0.012768 0.569302 0.000098 0.000023 0.000000 28 H 0.000015 -0.000189 0.000098 0.543366 -0.005662 -0.000001 29 H -0.000000 -0.000002 0.000023 -0.005662 0.544234 -0.000041 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000041 0.530155 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000093 -0.025360 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000076 -0.025126 31 32 1 C 0.414048 0.414794 2 O -0.032088 -0.033328 3 C -0.040631 -0.037697 4 C 0.016379 0.005219 5 C -0.006296 -0.002303 6 C 0.003143 0.002463 7 C 0.012087 0.003144 8 C 0.009718 0.023710 9 H -0.001455 -0.001365 10 H 0.000051 0.000037 11 C 0.000329 0.000039 12 C 0.000064 -0.000092 13 C -0.000018 0.000032 14 C -0.000000 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000028 -0.000087 18 C -0.000014 0.000071 19 H 0.000000 -0.000001 20 H -0.000000 0.000000 21 N -0.000000 0.000000 22 O -0.000000 0.000000 23 O 0.000000 -0.000000 24 H -0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000093 0.000076 30 H -0.025360 -0.025126 31 H 0.545627 -0.044797 32 H -0.044797 0.546644 Mulliken charges: 1 1 C -0.174562 2 O -0.476560 3 C 0.349934 4 C -0.316728 5 C -0.537283 6 C 0.856841 7 C -0.254284 8 C -0.062198 9 H 0.116719 10 H 0.108930 11 C -0.329758 12 C -0.506044 13 C 1.322788 14 C -0.464181 15 C -0.250912 16 C 0.783184 17 C -0.363721 18 C -0.824014 19 H 0.131858 20 H 0.145663 21 N -0.028425 22 O -0.201543 23 O -0.201659 24 H 0.146435 25 H 0.119312 26 H 0.117105 27 H 0.115910 28 H 0.121253 29 H 0.109137 30 H 0.149139 31 H 0.149091 32 H 0.148576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272243 2 O -0.476560 3 C 0.349934 4 C -0.207590 5 C -0.416031 6 C 0.856841 7 C -0.145355 8 C 0.054521 11 C -0.213849 12 C -0.388939 13 C 1.322788 14 C -0.344869 15 C -0.104477 16 C 0.783184 17 C -0.218058 18 C -0.692157 21 N -0.028425 22 O -0.201543 23 O -0.201659 Electronic spatial extent (au): = 7493.1652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9291 Y= 4.5155 Z= -0.9090 Tot= 9.1699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.5626 YY= -110.0215 ZZ= -111.3293 XY= 21.0359 XZ= 9.1788 YZ= 0.1470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9248 YY= 3.6163 ZZ= 2.3085 XY= 21.0359 XZ= 9.1788 YZ= 0.1470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -355.6697 YYY= 24.3199 ZZZ= 0.2213 XYY= -36.6880 XXY= 63.1026 XXZ= -33.9410 XZZ= 6.7984 YZZ= -12.1992 YYZ= 2.5937 XYZ= 2.9870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8018.5100 YYYY= -1597.9294 ZZZZ= -350.9978 XXXY= 715.2341 XXXZ= 151.0692 YYYX= 111.3765 YYYZ= -12.3566 ZZZX= 8.7401 ZZZY= 3.1845 XXYY= -1676.4485 XXZZ= -1383.3435 YYZZ= -336.7954 XXYZ= 24.0691 YYXZ= 62.2536 ZZXY= -1.3049 N-N= 1.274910151891D+03 E-N=-4.554483632177D+03 KE= 8.565911458910D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000008112 0.000006292 -0.004540268 2 8 0.000137204 -0.000005697 0.003313231 3 6 -0.000027295 -0.000035090 0.000284312 4 6 -0.000595753 0.000066358 -0.000116229 5 6 0.000451588 -0.000062484 0.000977880 6 6 -0.000282457 0.000067485 0.000810217 7 6 0.000627362 0.000078453 -0.000816391 8 6 0.000181786 -0.000032987 -0.001017308 9 1 0.000024672 -0.000023755 0.000101332 10 1 -0.000209387 0.000079815 -0.000070847 11 6 -0.000213786 0.000256503 -0.001163589 12 6 0.000497790 -0.000577897 0.001400453 13 6 0.000025869 0.000407680 -0.000665529 14 6 0.000549366 0.000350075 0.001819568 15 6 0.000705229 0.000763526 0.000686837 16 6 -0.001537748 -0.002028604 0.002032571 17 6 -0.000512393 -0.000591089 -0.001259357 18 6 -0.000998444 -0.001030727 -0.000202059 19 1 -0.000188303 -0.000403995 0.000221113 20 1 0.000306700 0.000403109 -0.000927340 21 7 0.006120604 0.008148629 -0.008634881 22 8 -0.001703677 -0.002419856 0.004485570 23 8 -0.003060355 -0.003872228 0.002132062 24 1 0.000660521 0.000875272 -0.000380872 25 1 -0.000168735 -0.000344813 0.000104273 26 1 -0.000287711 0.000125058 0.000172653 27 1 0.000006714 -0.000234712 0.000017893 28 1 -0.000253689 0.000023823 0.000077094 29 1 -0.000004804 0.000003844 0.000572228 30 1 0.000212148 0.000007043 -0.000116051 31 1 -0.000239890 -0.000510472 0.000346816 32 1 -0.000231239 0.000511440 0.000354621 ------------------------------------------------------------------- Cartesian Forces: Max 0.008634881 RMS 0.001772430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005932632 RMS 0.000930637 Search for a local minimum. Step number 1 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00792 0.00792 0.01174 0.01194 0.01403 Eigenvalues --- 0.01751 0.01798 0.01825 0.02005 0.02011 Eigenvalues --- 0.02068 0.02073 0.02133 0.02147 0.02154 Eigenvalues --- 0.02160 0.02173 0.02182 0.02186 0.02206 Eigenvalues --- 0.02224 0.02225 0.02236 0.02253 0.02264 Eigenvalues --- 0.02267 0.02807 0.10060 0.10664 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21997 0.21998 0.22000 Eigenvalues --- 0.22001 0.22952 0.22965 0.23988 0.23990 Eigenvalues --- 0.24929 0.24946 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.34363 0.34364 0.35093 Eigenvalues --- 0.35122 0.35204 0.35444 0.35550 0.35653 Eigenvalues --- 0.35750 0.35837 0.35837 0.35898 0.35930 Eigenvalues --- 0.35938 0.35978 0.36024 0.41816 0.41899 Eigenvalues --- 0.42186 0.42318 0.42560 0.45566 0.45775 Eigenvalues --- 0.45840 0.46387 0.46656 0.47604 0.48343 Eigenvalues --- 0.48467 0.53006 0.55947 0.92285 0.92311 RFO step: Lambda=-4.04173637D-04 EMin= 7.91983041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00757752 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68687 0.00396 0.00000 0.00937 0.00937 2.69624 R2 2.05524 -0.00017 0.00000 -0.00049 -0.00049 2.05474 R3 2.06722 -0.00065 0.00000 -0.00189 -0.00189 2.06533 R4 2.06721 -0.00065 0.00000 -0.00189 -0.00189 2.06532 R5 2.56948 0.00040 0.00000 0.00076 0.00076 2.57024 R6 2.64586 0.00105 0.00000 0.00231 0.00231 2.64816 R7 2.63555 0.00056 0.00000 0.00120 0.00120 2.63675 R8 2.60822 0.00070 0.00000 0.00144 0.00144 2.60966 R9 2.04628 0.00025 0.00000 0.00071 0.00071 2.04699 R10 2.65661 0.00043 0.00000 0.00098 0.00098 2.65759 R11 2.04475 0.00010 0.00000 0.00027 0.00027 2.04502 R12 2.64199 0.00113 0.00000 0.00244 0.00244 2.64444 R13 2.77343 0.00008 0.00000 0.00023 0.00023 2.77366 R14 2.62856 0.00020 0.00000 0.00039 0.00039 2.62895 R15 2.04960 -0.00015 0.00000 -0.00043 -0.00043 2.04918 R16 2.04242 -0.00010 0.00000 -0.00028 -0.00028 2.04214 R17 2.54300 0.00105 0.00000 0.00188 0.00188 2.54489 R18 2.05477 -0.00012 0.00000 -0.00035 -0.00035 2.05442 R19 2.77636 -0.00061 0.00000 -0.00171 -0.00171 2.77465 R20 2.05345 -0.00017 0.00000 -0.00048 -0.00048 2.05296 R21 2.65410 0.00101 0.00000 0.00217 0.00217 2.65627 R22 2.65452 0.00112 0.00000 0.00242 0.00242 2.65695 R23 2.61701 -0.00119 0.00000 -0.00247 -0.00247 2.61454 R24 2.04791 -0.00031 0.00000 -0.00088 -0.00088 2.04703 R25 2.62443 0.00186 0.00000 0.00399 0.00399 2.62842 R26 2.04178 -0.00020 0.00000 -0.00057 -0.00057 2.04121 R27 2.62828 0.00159 0.00000 0.00343 0.00343 2.63171 R28 2.77416 -0.00306 0.00000 -0.00849 -0.00849 2.76567 R29 2.61466 -0.00124 0.00000 -0.00256 -0.00256 2.61209 R30 2.04192 -0.00018 0.00000 -0.00051 -0.00051 2.04141 R31 2.04337 -0.00014 0.00000 -0.00039 -0.00039 2.04298 R32 2.31897 0.00375 0.00000 0.00406 0.00406 2.32303 R33 2.31886 0.00378 0.00000 0.00409 0.00409 2.32295 A1 1.84709 0.00036 0.00000 0.00253 0.00253 1.84962 A2 1.94232 -0.00021 0.00000 -0.00147 -0.00148 1.94085 A3 1.94228 -0.00022 0.00000 -0.00151 -0.00151 1.94077 A4 1.90918 0.00000 0.00000 0.00028 0.00028 1.90946 A5 1.90923 0.00002 0.00000 0.00041 0.00041 1.90965 A6 1.91241 0.00006 0.00000 -0.00011 -0.00011 1.91230 A7 2.06890 0.00002 0.00000 0.00008 0.00008 2.06898 A8 2.02207 0.00054 0.00000 0.00212 0.00212 2.02419 A9 2.17756 -0.00076 0.00000 -0.00305 -0.00305 2.17452 A10 2.08348 0.00022 0.00000 0.00092 0.00092 2.08439 A11 2.10137 -0.00004 0.00000 -0.00005 -0.00005 2.10132 A12 2.06946 0.00055 0.00000 0.00330 0.00330 2.07275 A13 2.11230 -0.00050 0.00000 -0.00324 -0.00324 2.10906 A14 2.11772 -0.00028 0.00000 -0.00116 -0.00116 2.11657 A15 2.07596 -0.00011 0.00000 -0.00101 -0.00101 2.07495 A16 2.08928 0.00040 0.00000 0.00215 0.00215 2.09144 A17 2.04733 0.00027 0.00000 0.00108 0.00108 2.04841 A18 2.15618 0.00011 0.00000 0.00042 0.00042 2.15659 A19 2.07798 -0.00038 0.00000 -0.00156 -0.00156 2.07641 A20 2.13057 0.00001 0.00000 -0.00003 -0.00003 2.13054 A21 2.08056 0.00016 0.00000 0.00103 0.00103 2.08160 A22 2.07200 -0.00017 0.00000 -0.00100 -0.00100 2.07100 A23 2.08519 -0.00017 0.00000 -0.00081 -0.00081 2.08437 A24 2.11478 0.00012 0.00000 0.00061 0.00061 2.11540 A25 2.08317 0.00005 0.00000 0.00020 0.00020 2.08336 A26 2.29102 0.00012 0.00000 0.00053 0.00053 2.29155 A27 1.98333 0.00000 0.00000 0.00011 0.00011 1.98344 A28 2.00860 -0.00012 0.00000 -0.00067 -0.00067 2.00792 A29 2.28190 -0.00009 0.00000 -0.00039 -0.00039 2.28151 A30 2.01924 0.00017 0.00000 0.00102 0.00101 2.02026 A31 1.98193 -0.00008 0.00000 -0.00057 -0.00057 1.98136 A32 2.07388 -0.00066 0.00000 -0.00262 -0.00262 2.07125 A33 2.14708 0.00001 0.00000 0.00006 0.00006 2.14714 A34 2.05993 0.00065 0.00000 0.00234 0.00233 2.06226 A35 2.12032 -0.00030 0.00000 -0.00138 -0.00138 2.11893 A36 2.08127 0.00039 0.00000 0.00217 0.00217 2.08344 A37 2.08157 -0.00009 0.00000 -0.00078 -0.00078 2.08079 A38 2.07288 -0.00025 0.00000 -0.00086 -0.00086 2.07202 A39 2.12214 -0.00104 0.00000 -0.00683 -0.00683 2.11531 A40 2.08815 0.00129 0.00000 0.00769 0.00769 2.09584 A41 2.11947 0.00040 0.00000 0.00195 0.00195 2.12141 A42 2.08162 -0.00008 0.00000 -0.00050 -0.00050 2.08111 A43 2.08205 -0.00032 0.00000 -0.00145 -0.00145 2.08060 A44 2.07907 -0.00045 0.00000 -0.00183 -0.00183 2.07725 A45 2.08561 0.00129 0.00000 0.00754 0.00754 2.09315 A46 2.11847 -0.00084 0.00000 -0.00571 -0.00571 2.11276 A47 2.11427 -0.00004 0.00000 -0.00029 -0.00029 2.11397 A48 2.08768 0.00050 0.00000 0.00310 0.00310 2.09078 A49 2.08112 -0.00045 0.00000 -0.00284 -0.00284 2.07828 A50 2.05608 0.00299 0.00000 0.01195 0.01195 2.06802 A51 2.05580 0.00294 0.00000 0.01175 0.01174 2.06754 A52 2.17131 -0.00593 0.00000 -0.02369 -0.02369 2.14762 D1 3.13681 -0.00000 0.00000 -0.00032 -0.00032 3.13649 D2 -1.07402 0.00011 0.00000 0.00074 0.00074 -1.07328 D3 1.06442 -0.00012 0.00000 -0.00152 -0.00152 1.06290 D4 3.13457 -0.00003 0.00000 -0.00149 -0.00149 3.13309 D5 0.00632 -0.00002 0.00000 -0.00070 -0.00071 0.00562 D6 3.13482 0.00000 0.00000 -0.00010 -0.00010 3.13472 D7 -0.01801 0.00001 0.00000 0.00032 0.00032 -0.01769 D8 -0.01935 -0.00002 0.00000 -0.00087 -0.00087 -0.02023 D9 3.11100 -0.00001 0.00000 -0.00045 -0.00045 3.11055 D10 3.13451 -0.00002 0.00000 -0.00092 -0.00092 3.13358 D11 0.00343 -0.00000 0.00000 -0.00022 -0.00022 0.00321 D12 0.00669 -0.00001 0.00000 -0.00012 -0.00012 0.00657 D13 -3.12439 0.00001 0.00000 0.00058 0.00058 -3.12381 D14 0.00155 0.00001 0.00000 0.00064 0.00064 0.00219 D15 3.12074 -0.00000 0.00000 -0.00001 -0.00001 3.12073 D16 -3.12853 0.00000 0.00000 0.00017 0.00017 -3.12836 D17 -0.00934 -0.00001 0.00000 -0.00049 -0.00049 -0.00982 D18 0.02796 0.00001 0.00000 0.00056 0.00056 0.02852 D19 3.10614 -0.00003 0.00000 -0.00082 -0.00082 3.10532 D20 -3.09106 0.00003 0.00000 0.00126 0.00126 -3.08980 D21 -0.01288 -0.00001 0.00000 -0.00012 -0.00012 -0.01300 D22 -0.04110 -0.00004 0.00000 -0.00160 -0.00160 -0.04271 D23 3.11113 -0.00005 0.00000 -0.00228 -0.00228 3.10885 D24 -3.12223 -0.00002 0.00000 -0.00036 -0.00036 -3.12259 D25 0.03000 -0.00003 0.00000 -0.00104 -0.00104 0.02896 D26 0.57248 -0.00007 0.00000 -0.00539 -0.00540 0.56708 D27 -2.54413 -0.00004 0.00000 -0.00375 -0.00375 -2.54787 D28 -2.63358 -0.00009 0.00000 -0.00671 -0.00671 -2.64028 D29 0.53300 -0.00006 0.00000 -0.00506 -0.00506 0.52795 D30 0.02432 0.00003 0.00000 0.00137 0.00137 0.02568 D31 -3.12760 0.00001 0.00000 0.00068 0.00068 -3.12692 D32 -3.12787 0.00004 0.00000 0.00206 0.00206 -3.12581 D33 0.00341 0.00003 0.00000 0.00137 0.00137 0.00477 D34 0.13347 0.00012 0.00000 0.00361 0.00361 0.13708 D35 -3.02537 0.00021 0.00000 0.00842 0.00842 -3.01695 D36 -3.03339 0.00008 0.00000 0.00195 0.00195 -3.03144 D37 0.09095 0.00018 0.00000 0.00676 0.00676 0.09771 D38 -2.61119 0.00000 0.00000 -0.00147 -0.00147 -2.61266 D39 0.60471 0.00004 0.00000 0.00202 0.00201 0.60672 D40 0.54736 -0.00009 0.00000 -0.00621 -0.00621 0.54115 D41 -2.51993 -0.00005 0.00000 -0.00272 -0.00272 -2.52265 D42 -3.10322 -0.00000 0.00000 0.00052 0.00052 -3.10270 D43 0.04651 -0.00001 0.00000 0.00024 0.00024 0.04676 D44 -0.03220 -0.00006 0.00000 -0.00288 -0.00288 -0.03508 D45 3.11753 -0.00007 0.00000 -0.00315 -0.00315 3.11437 D46 3.09029 -0.00006 0.00000 -0.00205 -0.00205 3.08824 D47 -0.03471 0.00000 0.00000 0.00049 0.00049 -0.03422 D48 0.02244 0.00003 0.00000 0.00161 0.00162 0.02406 D49 -3.10255 0.00010 0.00000 0.00415 0.00416 -3.09840 D50 0.01827 0.00003 0.00000 0.00185 0.00185 0.02012 D51 -3.12823 0.00003 0.00000 0.00163 0.00163 -3.12660 D52 -3.13146 0.00004 0.00000 0.00214 0.00214 -3.12933 D53 0.00522 0.00004 0.00000 0.00192 0.00192 0.00714 D54 0.00617 0.00001 0.00000 0.00044 0.00044 0.00661 D55 3.13670 -0.00000 0.00000 -0.00001 -0.00001 3.13669 D56 -3.13061 0.00001 0.00000 0.00069 0.00069 -3.12992 D57 -0.00009 0.00000 0.00000 0.00025 0.00025 0.00016 D58 -0.01558 -0.00003 0.00000 -0.00166 -0.00166 -0.01724 D59 3.11752 -0.00004 0.00000 -0.00184 -0.00184 3.11567 D60 3.13708 -0.00003 0.00000 -0.00122 -0.00122 3.13586 D61 -0.01301 -0.00004 0.00000 -0.00140 -0.00140 -0.01441 D62 0.00081 -0.00001 0.00000 -0.00138 -0.00138 -0.00058 D63 -3.14153 0.00002 0.00000 0.00277 0.00277 -3.13876 D64 3.13157 -0.00001 0.00000 -0.00180 -0.00180 3.12978 D65 -0.01076 0.00002 0.00000 0.00236 0.00236 -0.00841 D66 0.00077 0.00001 0.00000 0.00060 0.00060 0.00138 D67 3.12583 -0.00004 0.00000 -0.00187 -0.00187 3.12396 D68 -3.13215 0.00001 0.00000 0.00072 0.00072 -3.13144 D69 -0.00710 -0.00004 0.00000 -0.00175 -0.00175 -0.00885 Item Value Threshold Converged? Maximum Force 0.005933 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.033807 0.001800 NO RMS Displacement 0.007583 0.001200 NO Predicted change in Energy=-2.024603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002195 0.008054 -0.009889 2 8 0 -0.001634 0.003021 1.416887 3 6 0 1.191413 0.000650 2.069989 4 6 0 1.124932 0.006432 3.469747 5 6 0 2.281515 -0.003581 4.224269 6 6 0 3.549603 -0.017100 3.616362 7 6 0 3.592968 0.015444 2.218037 8 6 0 2.437805 0.009244 1.442836 9 1 0 2.522419 0.021542 0.365569 10 1 0 4.554848 0.037113 1.717847 11 6 0 4.810059 0.016215 4.367664 12 6 0 5.139242 -0.484088 5.573868 13 6 0 4.392649 -1.363340 6.482368 14 6 0 4.607449 -1.242168 7.866200 15 6 0 3.968800 -2.072164 8.770334 16 6 0 3.116835 -3.058891 8.285432 17 6 0 2.902904 -3.230301 6.920037 18 6 0 3.538631 -2.384709 6.030395 19 1 0 3.386235 -2.527321 4.969635 20 1 0 2.254275 -4.020577 6.571157 21 7 0 2.440173 -3.947219 9.231436 22 8 0 2.648350 -3.792228 10.433023 23 8 0 1.692762 -4.816159 8.787163 24 1 0 4.125796 -1.967150 9.833856 25 1 0 5.281614 -0.478380 8.234357 26 1 0 6.121825 -0.208998 5.946803 27 1 0 5.604117 0.560971 3.863071 28 1 0 2.202022 0.020955 5.303243 29 1 0 0.151905 0.029131 3.945216 30 1 0 -1.042316 0.003844 -0.311969 31 1 0 0.489590 0.904828 -0.400693 32 1 0 0.498772 -0.880921 -0.406883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426790 0.000000 3 C 2.395868 1.360113 0.000000 4 C 3.656284 2.341666 1.401348 0.000000 5 C 4.808693 3.618592 2.414387 1.380973 0.000000 6 C 5.072911 4.177245 2.820044 2.429214 1.406336 7 C 4.225797 3.682819 2.406160 2.767320 2.396923 8 C 2.835948 2.439584 1.395309 2.414956 2.785851 9 H 2.548073 2.734311 2.162651 3.404280 3.866295 10 H 4.869554 4.566537 3.382016 3.851548 3.384059 11 C 6.502199 5.644436 4.286509 3.792956 2.532685 12 C 7.603275 6.629205 5.300707 4.558795 3.196702 13 C 7.956520 6.843666 5.619383 4.650821 3.377106 14 C 9.208919 8.024200 6.841781 5.745931 4.495301 15 C 9.856651 8.610687 7.543544 6.364304 5.271876 16 C 9.376539 8.141072 7.190255 6.046048 5.150313 17 C 8.180766 7.012515 6.073814 5.053922 4.250296 18 C 7.397075 6.286429 5.184996 4.254458 3.242253 19 H 6.532650 5.522889 4.428976 3.712554 2.853987 20 H 8.038153 6.917006 6.128659 5.206819 4.652407 21 N 10.343597 9.090324 8.272327 7.110434 6.375670 22 O 11.423602 10.134942 9.297792 8.076994 7.282653 23 O 10.174437 8.967521 8.280907 7.201022 6.657892 24 H 10.853793 9.579281 8.529975 7.307673 6.222897 25 H 9.801861 8.638423 7.413410 6.341495 5.030590 26 H 8.542784 7.619832 6.275556 5.581322 4.213941 27 H 6.832793 6.141626 4.795942 4.530487 3.389524 28 H 5.750545 4.467682 3.387576 2.126509 1.082176 29 H 3.957993 2.533121 2.144263 1.083221 2.148064 30 H 1.087324 2.017911 3.265467 4.358710 5.623643 31 H 1.092925 2.087619 2.722933 4.023815 5.042467 32 H 1.092918 2.087557 2.718789 4.025883 5.039392 6 7 8 9 10 6 C 0.000000 7 C 1.399375 0.000000 8 C 2.441517 1.391179 0.000000 9 H 3.409436 2.139568 1.080655 0.000000 10 H 2.148911 1.084377 2.135013 2.441243 0.000000 11 C 1.467759 2.470265 3.765935 4.609783 2.662161 12 C 2.564539 3.728551 4.960500 5.850624 3.934726 13 C 3.276748 4.552477 5.576942 6.544531 4.968726 14 C 4.547632 5.874734 6.894418 7.886937 6.280253 15 C 5.564391 6.887086 7.769713 8.781555 7.384449 16 C 5.589275 6.818469 7.529652 8.518605 7.401777 17 C 4.653725 5.754985 6.380494 7.326685 6.361423 18 C 3.381309 4.505303 5.290418 6.238027 5.049355 19 H 2.856440 3.752290 4.446571 5.332946 4.303035 20 H 5.141646 6.085328 6.524785 7.410800 6.731427 21 N 6.943035 8.137530 8.735897 9.713981 8.763605 22 O 7.844152 9.103662 9.763144 10.766352 9.708392 23 O 7.294930 8.373086 8.819225 9.747560 9.039967 24 H 6.541554 7.887666 8.784342 9.806844 8.370828 25 H 4.953637 6.268292 7.379010 8.353497 6.577145 26 H 3.476220 4.511007 5.822830 6.645227 4.516642 27 H 2.148502 2.654893 4.023366 4.692587 2.444868 28 H 2.159395 3.384265 3.867618 4.948058 4.288486 29 H 3.413888 3.850227 3.389342 4.293398 4.934282 30 H 6.043008 5.280807 3.897513 3.628595 5.953948 31 H 5.133260 4.156887 2.827757 2.345154 4.665561 32 H 5.122524 4.155445 2.823774 2.346544 4.670012 11 12 13 14 15 11 C 0.000000 12 C 1.346696 0.000000 13 C 2.559174 1.468284 0.000000 14 C 3.723484 2.472302 1.405636 0.000000 15 C 4.944952 3.756237 2.432462 1.383555 0.000000 16 C 5.260436 4.251155 2.784535 2.387084 1.390900 17 C 4.548815 3.788808 2.428259 2.784488 2.429200 18 C 3.185222 2.526407 1.405995 2.412043 2.791057 19 H 2.976444 2.759154 2.157795 3.396037 3.871932 20 H 5.261474 4.671657 3.411956 3.864469 3.401807 21 N 6.706821 5.714548 4.248055 3.725353 2.462752 22 O 7.481030 6.384334 4.954771 4.114542 2.732534 23 O 7.252679 6.400806 4.952113 4.702869 3.565128 24 H 5.855016 4.623207 3.415885 2.151571 1.080164 25 H 3.926615 2.664302 2.154734 1.083240 2.133284 26 H 2.065219 1.086382 2.146947 2.654215 4.009892 27 H 1.087153 2.057932 3.468623 4.502188 5.804214 28 H 2.770774 2.992585 2.847008 3.735012 4.418527 29 H 4.677289 5.271568 5.134202 6.069777 6.501223 30 H 7.493291 8.549433 8.807443 10.017726 10.578720 31 H 6.495639 7.696995 8.231342 9.481977 10.250616 32 H 6.495256 7.580291 7.928227 9.244221 9.883394 16 17 18 19 20 16 C 0.000000 17 C 1.392642 0.000000 18 C 2.391156 1.382259 0.000000 19 H 3.368924 2.128816 1.081098 0.000000 20 H 2.146530 1.080265 2.148967 2.464959 0.000000 21 N 1.463531 2.463870 3.727561 4.590652 2.667775 22 O 2.317198 3.566739 4.707106 5.656242 3.888630 23 O 2.316831 2.732315 4.113265 4.762367 2.420522 24 H 2.146513 3.403140 3.871103 4.951907 4.285366 25 H 3.368666 3.867657 3.395516 4.295233 4.947542 26 H 4.756158 4.520720 3.378401 3.716575 5.465885 27 H 6.232756 5.569142 4.200066 3.959928 6.288542 28 H 4.383581 3.698097 2.846488 2.829729 4.236074 29 H 6.096242 5.200140 4.652366 4.248032 5.264567 30 H 10.029665 8.850218 8.180210 7.342629 8.627915 31 H 9.902639 8.747369 7.840702 7.000759 8.716675 32 H 9.335638 8.061215 7.276034 6.320999 7.850623 21 22 23 24 25 21 N 0.000000 22 O 1.229297 0.000000 23 O 1.229251 2.161120 0.000000 24 H 2.669253 2.423377 3.889997 0.000000 25 H 4.593560 4.769675 5.657011 2.471992 0.000000 26 H 6.190127 6.710494 6.993581 4.710033 2.451821 27 H 7.691142 8.417314 8.273989 6.650346 4.504709 28 H 5.588723 6.407357 5.982868 5.308477 4.280731 29 H 6.999404 7.932633 7.021077 7.379230 6.705834 30 H 10.900239 11.978566 10.653980 11.555603 10.642571 31 H 10.960157 12.003832 10.890088 11.234601 9.972003 32 H 10.298952 11.428034 10.071851 10.918239 9.884768 26 27 28 29 30 26 H 0.000000 27 H 2.280967 0.000000 28 H 3.978932 3.733626 0.000000 29 H 6.301032 5.478706 2.459122 0.000000 30 H 9.515379 7.868699 6.485108 4.421587 0.000000 31 H 8.558819 6.667557 6.020676 4.446099 1.779432 32 H 8.511141 6.810000 6.026605 4.459739 1.779542 31 32 31 H 0.000000 32 H 1.785783 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.833573 -1.848179 -0.179294 2 8 0 -4.563008 -1.840841 0.469813 3 6 0 -3.741459 -0.773956 0.278185 4 6 0 -2.511946 -0.817707 0.949125 5 6 0 -1.604361 0.214166 0.812686 6 6 0 -1.884973 1.331246 0.005735 7 6 0 -3.133574 1.371894 -0.624816 8 6 0 -4.052620 0.333710 -0.511210 9 1 0 -4.999018 0.404787 -1.028021 10 1 0 -3.394283 2.233417 -1.229532 11 6 0 -0.977167 2.475292 -0.140429 12 6 0 0.367214 2.551418 -0.119543 13 6 0 1.386183 1.494581 -0.093971 14 6 0 2.610677 1.753635 0.545810 15 6 0 3.627232 0.815283 0.564152 16 6 0 3.429549 -0.397048 -0.088364 17 6 0 2.242240 -0.678048 -0.759772 18 6 0 1.231593 0.264941 -0.757980 19 1 0 0.315833 0.054621 -1.292698 20 1 0 2.125808 -1.618640 -1.278139 21 7 0 4.499647 -1.395429 -0.081441 22 8 0 5.546811 -1.128528 0.504548 23 8 0 4.310785 -2.460660 -0.665111 24 1 0 4.561796 1.012595 1.068546 25 1 0 2.760252 2.705067 1.041607 26 1 0 0.783443 3.554799 -0.133811 27 1 0 -1.490071 3.425687 -0.265247 28 1 0 -0.670526 0.164444 1.357283 29 1 0 -2.293668 -1.669165 1.582165 30 1 0 -6.310324 -2.782634 0.106669 31 1 0 -6.451233 -1.009354 0.151395 32 1 0 -5.722355 -1.814763 -1.266024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7586947 0.1572815 0.1357815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.1784055451 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.07D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.87D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000194 0.000046 -0.000033 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18915363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2051. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1974 828. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2360 1831. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -859.996947911 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000302091 0.000002387 -0.001932896 2 8 -0.000175183 -0.000026920 0.001272953 3 6 -0.000158037 0.000025339 -0.000055992 4 6 -0.000294225 -0.000000823 -0.000400488 5 6 0.000305917 -0.000108062 -0.000001311 6 6 0.000032896 0.000061607 0.000416735 7 6 -0.000004983 0.000034755 -0.000203335 8 6 0.000266188 0.000012284 0.000062954 9 1 -0.000000819 -0.000006369 0.000074391 10 1 -0.000009570 0.000006968 0.000037372 11 6 -0.000229921 -0.000020809 -0.000543536 12 6 -0.000093052 -0.000114134 0.000580669 13 6 0.000306694 0.000267649 -0.000646003 14 6 -0.000002799 -0.000080508 0.000344141 15 6 -0.000048582 -0.000082792 0.000101046 16 6 -0.001606296 -0.001848140 0.002135087 17 6 -0.000121204 -0.000082287 -0.000000899 18 6 -0.000105809 -0.000017402 0.000069755 19 1 -0.000002633 0.000020192 0.000006034 20 1 0.000058180 0.000054532 -0.000084613 21 7 0.002132628 0.001795049 -0.002329111 22 8 0.001107925 0.001497010 0.002443370 23 8 -0.001596321 -0.001414336 -0.002202810 24 1 0.000054384 0.000093242 -0.000032464 25 1 -0.000024927 -0.000051054 -0.000055733 26 1 -0.000040185 0.000061908 -0.000020046 27 1 0.000035359 -0.000083650 -0.000019842 28 1 -0.000070012 -0.000002704 -0.000050805 29 1 0.000079966 0.000008700 0.000095203 30 1 0.000017617 -0.000003349 0.000386927 31 1 -0.000052777 -0.000042869 0.000279008 32 1 -0.000062508 0.000044587 0.000274238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443370 RMS 0.000726072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003248831 RMS 0.000475329 Search for a local minimum. Step number 2 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-2.02D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.0454D-01 1.2891D-01 Trust test= 9.77D-01 RLast= 4.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00792 0.00797 0.01166 0.01186 0.01403 Eigenvalues --- 0.01754 0.01799 0.01826 0.02006 0.02011 Eigenvalues --- 0.02067 0.02073 0.02133 0.02147 0.02154 Eigenvalues --- 0.02160 0.02173 0.02182 0.02185 0.02206 Eigenvalues --- 0.02224 0.02225 0.02236 0.02252 0.02263 Eigenvalues --- 0.02267 0.02806 0.10087 0.10654 0.14934 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16171 0.21962 0.21997 0.22000 Eigenvalues --- 0.22006 0.22937 0.22953 0.23913 0.23989 Eigenvalues --- 0.24794 0.24926 0.24982 0.24998 0.24998 Eigenvalues --- 0.25000 0.26998 0.34250 0.34363 0.35093 Eigenvalues --- 0.35119 0.35198 0.35436 0.35524 0.35628 Eigenvalues --- 0.35742 0.35803 0.35838 0.35897 0.35920 Eigenvalues --- 0.35934 0.35999 0.38043 0.41769 0.41830 Eigenvalues --- 0.42107 0.42469 0.42606 0.45609 0.45819 Eigenvalues --- 0.45948 0.46554 0.47077 0.47656 0.48445 Eigenvalues --- 0.48777 0.53092 0.55854 0.87591 0.92298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.05503526D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15485 -0.15485 Iteration 1 RMS(Cart)= 0.01044607 RMS(Int)= 0.00011861 Iteration 2 RMS(Cart)= 0.00011088 RMS(Int)= 0.00006234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69624 0.00099 0.00145 0.00330 0.00475 2.70099 R2 2.05474 -0.00012 -0.00008 -0.00040 -0.00048 2.05427 R3 2.06533 -0.00016 -0.00029 -0.00065 -0.00094 2.06439 R4 2.06532 -0.00016 -0.00029 -0.00067 -0.00096 2.06435 R5 2.57024 -0.00016 0.00012 -0.00022 -0.00010 2.57014 R6 2.64816 -0.00024 0.00036 -0.00028 0.00008 2.64824 R7 2.63675 0.00018 0.00019 0.00051 0.00069 2.63745 R8 2.60966 0.00014 0.00022 0.00042 0.00065 2.61031 R9 2.04699 -0.00003 0.00011 -0.00001 0.00010 2.04709 R10 2.65759 -0.00015 0.00015 -0.00022 -0.00007 2.65752 R11 2.04502 -0.00005 0.00004 -0.00010 -0.00005 2.04496 R12 2.64444 0.00005 0.00038 0.00037 0.00075 2.64519 R13 2.77366 -0.00029 0.00004 -0.00075 -0.00072 2.77294 R14 2.62895 -0.00011 0.00006 -0.00018 -0.00012 2.62883 R15 2.04918 -0.00003 -0.00007 -0.00012 -0.00018 2.04899 R16 2.04214 -0.00007 -0.00004 -0.00023 -0.00028 2.04187 R17 2.54489 0.00024 0.00029 0.00063 0.00092 2.54580 R18 2.05442 -0.00001 -0.00005 -0.00006 -0.00011 2.05431 R19 2.77465 -0.00032 -0.00026 -0.00105 -0.00132 2.77334 R20 2.05296 -0.00003 -0.00008 -0.00013 -0.00020 2.05276 R21 2.65627 0.00027 0.00034 0.00082 0.00115 2.65742 R22 2.65695 0.00005 0.00038 0.00037 0.00075 2.65769 R23 2.61454 -0.00001 -0.00038 -0.00028 -0.00066 2.61388 R24 2.04703 -0.00007 -0.00014 -0.00029 -0.00043 2.04660 R25 2.62842 0.00002 0.00062 0.00047 0.00109 2.62951 R26 2.04121 -0.00002 -0.00009 -0.00010 -0.00019 2.04102 R27 2.63171 0.00012 0.00053 0.00061 0.00114 2.63285 R28 2.76567 -0.00325 -0.00131 -0.00973 -0.01105 2.75462 R29 2.61209 0.00003 -0.00040 -0.00021 -0.00061 2.61148 R30 2.04141 -0.00005 -0.00008 -0.00018 -0.00026 2.04115 R31 2.04298 -0.00001 -0.00006 -0.00006 -0.00012 2.04286 R32 2.32303 0.00276 0.00063 0.00336 0.00399 2.32702 R33 2.32295 0.00277 0.00063 0.00337 0.00400 2.32695 A1 1.84962 -0.00047 0.00039 -0.00276 -0.00237 1.84725 A2 1.94085 -0.00020 -0.00023 -0.00133 -0.00156 1.93929 A3 1.94077 -0.00019 -0.00023 -0.00123 -0.00147 1.93930 A4 1.90946 0.00028 0.00004 0.00162 0.00167 1.91113 A5 1.90965 0.00028 0.00006 0.00160 0.00167 1.91131 A6 1.91230 0.00030 -0.00002 0.00204 0.00202 1.91432 A7 2.06898 -0.00023 0.00001 -0.00088 -0.00087 2.06811 A8 2.02419 -0.00016 0.00033 -0.00041 -0.00008 2.02411 A9 2.17452 0.00020 -0.00047 0.00046 -0.00001 2.17451 A10 2.08439 -0.00004 0.00014 -0.00005 0.00009 2.08448 A11 2.10132 -0.00001 -0.00001 -0.00008 -0.00008 2.10124 A12 2.07275 0.00013 0.00051 0.00114 0.00165 2.07440 A13 2.10906 -0.00012 -0.00050 -0.00106 -0.00156 2.10749 A14 2.11657 0.00006 -0.00018 0.00011 -0.00007 2.11649 A15 2.07495 -0.00010 -0.00016 -0.00069 -0.00084 2.07411 A16 2.09144 0.00005 0.00033 0.00057 0.00091 2.09235 A17 2.04841 -0.00002 0.00017 0.00005 0.00021 2.04862 A18 2.15659 0.00012 0.00006 0.00051 0.00058 2.15717 A19 2.07641 -0.00010 -0.00024 -0.00053 -0.00077 2.07564 A20 2.13054 -0.00004 -0.00000 -0.00017 -0.00017 2.13037 A21 2.08160 -0.00001 0.00016 0.00001 0.00017 2.08177 A22 2.07100 0.00005 -0.00015 0.00016 0.00001 2.07101 A23 2.08437 0.00005 -0.00013 0.00015 0.00003 2.08440 A24 2.11540 -0.00002 0.00009 -0.00002 0.00008 2.11547 A25 2.08336 -0.00003 0.00003 -0.00013 -0.00010 2.08326 A26 2.29155 -0.00009 0.00008 -0.00032 -0.00024 2.29131 A27 1.98344 0.00007 0.00002 0.00035 0.00037 1.98381 A28 2.00792 0.00002 -0.00010 -0.00003 -0.00013 2.00779 A29 2.28151 -0.00015 -0.00006 -0.00069 -0.00075 2.28076 A30 2.02026 0.00003 0.00016 0.00016 0.00031 2.02057 A31 1.98136 0.00012 -0.00009 0.00053 0.00044 1.98180 A32 2.07125 0.00010 -0.00041 0.00015 -0.00026 2.07100 A33 2.14714 0.00005 0.00001 0.00023 0.00024 2.14738 A34 2.06226 -0.00015 0.00036 -0.00031 0.00005 2.06231 A35 2.11893 0.00009 -0.00021 0.00023 0.00002 2.11895 A36 2.08344 -0.00008 0.00034 -0.00016 0.00018 2.08362 A37 2.08079 -0.00001 -0.00012 -0.00007 -0.00019 2.08059 A38 2.07202 -0.00002 -0.00013 -0.00018 -0.00031 2.07171 A39 2.11531 -0.00010 -0.00106 -0.00136 -0.00241 2.11290 A40 2.09584 0.00012 0.00119 0.00154 0.00273 2.09857 A41 2.12141 -0.00001 0.00030 0.00017 0.00047 2.12188 A42 2.08111 -0.00004 -0.00008 -0.00021 -0.00029 2.08083 A43 2.08060 0.00005 -0.00022 0.00005 -0.00018 2.08042 A44 2.07725 0.00000 -0.00028 -0.00020 -0.00048 2.07676 A45 2.09315 0.00011 0.00117 0.00146 0.00263 2.09578 A46 2.11276 -0.00011 -0.00088 -0.00126 -0.00215 2.11061 A47 2.11397 0.00008 -0.00005 0.00030 0.00025 2.11423 A48 2.09078 -0.00005 0.00048 0.00008 0.00056 2.09134 A49 2.07828 -0.00003 -0.00044 -0.00038 -0.00082 2.07746 A50 2.06802 -0.00103 0.00185 -0.00272 -0.00131 2.06671 A51 2.06754 -0.00100 0.00182 -0.00261 -0.00124 2.06630 A52 2.14762 0.00203 -0.00367 0.00550 0.00138 2.14900 D1 3.13649 0.00000 -0.00005 0.00010 0.00005 3.13654 D2 -1.07328 -0.00005 0.00011 -0.00032 -0.00020 -1.07348 D3 1.06290 0.00006 -0.00024 0.00049 0.00026 1.06315 D4 3.13309 -0.00000 -0.00023 -0.00021 -0.00044 3.13265 D5 0.00562 -0.00001 -0.00011 -0.00052 -0.00063 0.00499 D6 3.13472 -0.00001 -0.00002 -0.00039 -0.00040 3.13431 D7 -0.01769 -0.00001 0.00005 -0.00035 -0.00030 -0.01799 D8 -0.02023 0.00000 -0.00014 -0.00009 -0.00022 -0.02045 D9 3.11055 -0.00000 -0.00007 -0.00005 -0.00012 3.11043 D10 3.13358 0.00001 -0.00014 0.00034 0.00020 3.13378 D11 0.00321 0.00000 -0.00003 0.00016 0.00012 0.00333 D12 0.00657 0.00000 -0.00002 0.00002 0.00000 0.00657 D13 -3.12381 -0.00000 0.00009 -0.00016 -0.00007 -3.12388 D14 0.00219 0.00000 0.00010 0.00027 0.00037 0.00256 D15 3.12073 0.00000 -0.00000 0.00012 0.00012 3.12085 D16 -3.12836 0.00000 0.00003 0.00022 0.00024 -3.12811 D17 -0.00982 0.00000 -0.00008 0.00007 -0.00001 -0.00983 D18 0.02852 -0.00001 0.00009 -0.00037 -0.00028 0.02824 D19 3.10532 0.00000 -0.00013 0.00017 0.00004 3.10536 D20 -3.08980 -0.00000 0.00020 -0.00020 -0.00000 -3.08980 D21 -0.01300 0.00000 -0.00002 0.00034 0.00032 -0.01268 D22 -0.04271 0.00001 -0.00025 0.00031 0.00006 -0.04265 D23 3.10885 0.00000 -0.00035 -0.00011 -0.00046 3.10839 D24 -3.12259 -0.00001 -0.00006 -0.00024 -0.00030 -3.12289 D25 0.02896 -0.00001 -0.00016 -0.00066 -0.00082 0.02815 D26 0.56708 -0.00009 -0.00084 -0.00811 -0.00894 0.55814 D27 -2.54787 -0.00010 -0.00058 -0.00806 -0.00864 -2.55651 D28 -2.64028 -0.00008 -0.00104 -0.00754 -0.00858 -2.64886 D29 0.52795 -0.00008 -0.00078 -0.00749 -0.00828 0.51967 D30 0.02568 -0.00001 0.00021 -0.00014 0.00007 0.02576 D31 -3.12692 -0.00000 0.00010 0.00004 0.00015 -3.12677 D32 -3.12581 0.00000 0.00032 0.00027 0.00059 -3.12522 D33 0.00477 0.00001 0.00021 0.00045 0.00066 0.00543 D34 0.13708 -0.00000 0.00056 0.00050 0.00106 0.13814 D35 -3.01695 -0.00002 0.00130 0.00002 0.00132 -3.01562 D36 -3.03144 0.00000 0.00030 0.00045 0.00075 -3.03069 D37 0.09771 -0.00002 0.00105 -0.00002 0.00102 0.09873 D38 -2.61266 -0.00008 -0.00023 -0.00687 -0.00710 -2.61976 D39 0.60672 -0.00010 0.00031 -0.00787 -0.00756 0.59916 D40 0.54115 -0.00006 -0.00096 -0.00640 -0.00736 0.53379 D41 -2.52265 -0.00008 -0.00042 -0.00740 -0.00782 -2.53048 D42 -3.10270 -0.00002 0.00008 -0.00089 -0.00081 -3.10350 D43 0.04676 -0.00002 0.00004 -0.00110 -0.00106 0.04570 D44 -0.03508 0.00001 -0.00045 0.00009 -0.00036 -0.03544 D45 3.11437 0.00000 -0.00049 -0.00012 -0.00061 3.11376 D46 3.08824 0.00002 -0.00032 0.00077 0.00045 3.08869 D47 -0.03422 0.00001 0.00008 0.00071 0.00079 -0.03343 D48 0.02406 -0.00001 0.00025 -0.00024 0.00001 0.02407 D49 -3.09840 -0.00002 0.00064 -0.00030 0.00034 -3.09805 D50 0.02012 0.00000 0.00029 0.00014 0.00043 0.02055 D51 -3.12660 0.00001 0.00025 0.00035 0.00060 -3.12600 D52 -3.12933 0.00000 0.00033 0.00035 0.00068 -3.12864 D53 0.00714 0.00001 0.00030 0.00055 0.00085 0.00799 D54 0.00661 -0.00001 0.00007 -0.00023 -0.00016 0.00645 D55 3.13669 -0.00000 -0.00000 0.00002 0.00002 3.13671 D56 -3.12992 -0.00001 0.00011 -0.00042 -0.00031 -3.13023 D57 0.00016 -0.00000 0.00004 -0.00017 -0.00013 0.00003 D58 -0.01724 0.00000 -0.00026 0.00008 -0.00017 -0.01741 D59 3.11567 -0.00000 -0.00029 -0.00017 -0.00045 3.11522 D60 3.13586 0.00000 -0.00019 -0.00017 -0.00036 3.13550 D61 -0.01441 -0.00001 -0.00022 -0.00042 -0.00064 -0.01505 D62 -0.00058 0.00023 -0.00021 0.02770 0.02747 0.02690 D63 -3.13876 -0.00022 0.00043 -0.02679 -0.02635 3.11807 D64 3.12978 0.00023 -0.00028 0.02795 0.02766 -3.12575 D65 -0.00841 -0.00022 0.00036 -0.02654 -0.02616 -0.03457 D66 0.00138 0.00000 0.00009 0.00015 0.00024 0.00162 D67 3.12396 0.00001 -0.00029 0.00021 -0.00007 3.12389 D68 -3.13144 0.00001 0.00011 0.00039 0.00050 -3.13094 D69 -0.00885 0.00001 -0.00027 0.00045 0.00018 -0.00867 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.045586 0.001800 NO RMS Displacement 0.010466 0.001200 NO Predicted change in Energy=-5.288986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003239 0.008276 -0.011514 2 8 0 -0.001809 -0.006349 1.417705 3 6 0 1.191184 -0.005755 2.070797 4 6 0 1.124561 -0.009186 3.470598 5 6 0 2.281472 -0.017569 4.225263 6 6 0 3.549539 -0.019784 3.617246 7 6 0 3.592913 0.021934 2.218767 8 6 0 2.437827 0.013975 1.443577 9 1 0 2.522428 0.033487 0.366562 10 1 0 4.554540 0.052852 1.718785 11 6 0 4.809948 0.015705 4.367784 12 6 0 5.140026 -0.483292 5.574825 13 6 0 4.394521 -1.362994 6.482657 14 6 0 4.614798 -1.246562 7.866655 15 6 0 3.976627 -2.076706 8.770458 16 6 0 3.119565 -3.059624 8.285148 17 6 0 2.900145 -3.226760 6.919480 18 6 0 3.535392 -2.380562 6.030569 19 1 0 3.378625 -2.520158 4.970111 20 1 0 2.248644 -4.013388 6.568140 21 7 0 2.445836 -3.944750 9.227212 22 8 0 2.636894 -3.773323 10.431569 23 8 0 1.671406 -4.792635 8.782673 24 1 0 4.139018 -1.973005 9.833196 25 1 0 5.292984 -0.486604 8.234691 26 1 0 6.121745 -0.206008 5.948098 27 1 0 5.603294 0.560988 3.862765 28 1 0 2.200943 -0.000390 5.304273 29 1 0 0.152120 0.005008 3.947717 30 1 0 -1.041435 -0.000300 -0.312024 31 1 0 0.485338 0.910830 -0.394104 32 1 0 0.505427 -0.875198 -0.412311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429302 0.000000 3 C 2.397379 1.360060 0.000000 4 C 3.658247 2.341599 1.401390 0.000000 5 C 4.810539 3.618823 2.414662 1.381315 0.000000 6 C 5.073946 4.177348 2.820202 2.429431 1.406301 7 C 4.226121 3.683005 2.406442 2.767817 2.397387 8 C 2.836290 2.439858 1.395676 2.415370 2.786255 9 H 2.547527 2.734641 2.162907 3.404539 3.866553 10 H 4.869318 4.566669 3.382234 3.851941 3.384409 11 C 6.502519 5.644153 4.286265 3.793105 2.532709 12 C 7.604959 6.629298 5.300907 4.558126 3.195238 13 C 7.958517 6.842657 5.618539 4.647358 3.372088 14 C 9.214480 8.027462 6.844904 5.747885 4.496062 15 C 9.861946 8.612625 7.545395 6.363760 5.269952 16 C 9.378598 8.138012 7.187693 6.038635 5.141903 17 C 8.179010 7.004421 6.066725 5.039868 4.235619 18 C 7.395229 6.279108 5.178303 4.241342 3.227256 19 H 6.527082 5.510550 4.417369 3.692469 2.832224 20 H 8.031654 6.902745 6.115999 5.185746 4.632140 21 N 10.341506 9.082421 8.264630 7.097396 6.361545 22 O 11.414666 10.119417 9.283704 8.056737 7.262937 23 O 10.157226 8.941529 8.257973 7.169279 6.628983 24 H 10.860408 9.583041 8.533150 7.309323 6.222791 25 H 9.809496 8.645044 7.419540 6.348249 5.036339 26 H 8.543946 7.619858 6.275667 5.581093 4.213237 27 H 6.831994 6.141447 4.795734 4.531881 3.391259 28 H 5.752179 4.467389 3.387478 2.126274 1.082147 29 H 3.962031 2.534716 2.145367 1.083276 2.147482 30 H 1.087071 2.018123 3.265341 4.358881 5.623965 31 H 1.092428 2.088344 2.722881 4.023798 5.042477 32 H 1.092409 2.088335 2.718826 4.026199 5.039539 6 7 8 9 10 6 C 0.000000 7 C 1.399773 0.000000 8 C 2.441696 1.391117 0.000000 9 H 3.409507 2.139330 1.080509 0.000000 10 H 2.149292 1.084280 2.134883 2.440975 0.000000 11 C 1.467378 2.469714 3.765361 4.608995 2.661542 12 C 2.564489 3.729871 4.961488 5.851912 3.936913 13 C 3.275483 4.554268 5.578263 6.546870 4.972394 14 C 4.549422 5.878092 6.898122 7.891003 6.283981 15 C 5.564972 6.890295 7.773161 8.785958 7.388849 16 C 5.587021 6.820633 7.531193 8.522201 7.407009 17 C 4.648780 5.755922 6.379781 7.328889 6.367111 18 C 3.376033 4.506121 5.289513 6.239767 5.054863 19 H 2.848039 3.752072 4.443351 5.333558 4.309789 20 H 5.133125 6.083414 6.520474 7.410244 6.735555 21 N 6.935072 8.134412 8.732498 9.713050 8.763785 22 O 7.833069 9.097695 9.755370 10.761471 9.707192 23 O 7.279363 8.364037 8.806431 9.738922 9.038236 24 H 6.542216 7.890344 8.787937 9.811041 8.373793 25 H 4.957652 6.272176 7.383883 8.357866 6.579767 26 H 3.476175 4.511635 5.823259 6.645749 4.517767 27 H 2.148368 2.652346 4.021427 4.689715 2.440233 28 H 2.159895 3.385029 3.867983 4.948281 4.289286 29 H 3.413543 3.850794 3.390465 4.294629 4.934747 30 H 6.042896 5.280396 3.897128 3.628050 5.953314 31 H 5.132865 4.156231 2.827302 2.344799 4.664636 32 H 5.122077 4.154514 2.822963 2.345345 4.668850 11 12 13 14 15 11 C 0.000000 12 C 1.347182 0.000000 13 C 2.558531 1.467587 0.000000 14 C 3.724715 2.472030 1.406246 0.000000 15 C 4.945316 3.755600 2.432704 1.383207 0.000000 16 C 5.259352 4.250364 2.784428 2.387059 1.391477 17 C 4.546656 3.788374 2.428497 2.785384 2.430547 18 C 3.182993 2.526299 1.406390 2.412942 2.791775 19 H 2.973565 2.759898 2.158442 3.397078 3.872582 20 H 5.256942 4.669940 3.411258 3.865249 3.403948 21 N 6.699871 5.707914 4.242100 3.719641 2.457953 22 O 7.473178 6.377926 4.949024 4.107969 2.726295 23 O 7.243054 6.394689 4.946500 4.698647 3.562368 24 H 5.854558 4.621145 3.415187 2.149737 1.080064 25 H 3.929200 2.664262 2.155207 1.083015 2.132667 26 H 2.065759 1.086274 2.146549 2.652264 4.008336 27 H 1.087095 2.058224 3.467950 4.502832 5.804216 28 H 2.772036 2.990753 2.838497 3.734360 4.413454 29 H 4.676744 5.269262 5.127896 6.069596 6.497631 30 H 7.492633 8.549780 8.807625 10.021823 10.582244 31 H 6.494542 7.696610 8.230543 9.484035 10.252007 32 H 6.493991 7.581484 7.931178 9.250196 9.890202 16 17 18 19 20 16 C 0.000000 17 C 1.393244 0.000000 18 C 2.391059 1.381938 0.000000 19 H 3.368620 2.127972 1.081033 0.000000 20 H 2.148554 1.080128 2.147283 2.461765 0.000000 21 N 1.457684 2.459173 3.721874 4.585026 2.667256 22 O 2.312890 3.564099 4.702753 5.652266 3.890302 23 O 2.312580 2.726399 4.106899 4.755457 2.417558 24 H 2.148599 3.405356 3.871749 4.952491 4.289203 25 H 3.368490 3.868322 3.396228 4.296231 4.948091 26 H 4.755840 4.521862 3.380046 3.719739 5.466398 27 H 6.231790 5.567545 4.198608 3.958388 6.284715 28 H 4.369027 3.675220 2.823735 2.801398 4.207586 29 H 6.083667 5.179512 4.634193 4.222806 5.235412 30 H 10.029195 8.845380 8.175664 7.334001 8.617782 31 H 9.901165 8.742966 7.836613 6.994111 8.708043 32 H 9.340836 8.063478 7.277191 6.319148 7.849442 21 22 23 24 25 21 N 0.000000 22 O 1.231408 0.000000 23 O 1.231368 2.165646 0.000000 24 H 2.668682 2.419829 3.891404 0.000000 25 H 4.588041 4.762731 5.653142 2.469057 0.000000 26 H 6.184100 6.706075 6.991244 4.706110 2.448283 27 H 7.684302 8.410408 8.265986 6.649156 4.506382 28 H 5.568428 6.380771 5.945190 5.306457 4.287712 29 H 6.981030 7.905076 6.978711 7.378804 6.711804 30 H 10.895722 11.966228 10.632003 11.560889 10.649305 31 H 10.953991 11.990232 10.869659 11.236705 9.976090 32 H 10.300861 11.425061 10.062482 10.926050 9.891529 26 27 28 29 30 26 H 0.000000 27 H 2.281597 0.000000 28 H 3.978628 3.737524 0.000000 29 H 6.299403 5.480112 2.457223 0.000000 30 H 9.515387 7.867422 6.485045 4.423799 0.000000 31 H 8.558033 6.666093 6.020392 4.447803 1.779868 32 H 8.511500 6.806405 6.026557 4.461999 1.779969 31 32 31 H 0.000000 32 H 1.786234 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.835488 -1.842808 -0.177532 2 8 0 -4.558235 -1.843017 0.463976 3 6 0 -3.737522 -0.774926 0.275896 4 6 0 -2.503400 -0.825133 0.937950 5 6 0 -1.595841 0.207511 0.803733 6 6 0 -1.881537 1.331564 0.008393 7 6 0 -3.134807 1.378458 -0.613282 8 6 0 -4.053588 0.339859 -0.502093 9 1 0 -5.003332 0.415855 -1.011710 10 1 0 -3.399419 2.245380 -1.208337 11 6 0 -0.974809 2.476308 -0.135145 12 6 0 0.370035 2.552981 -0.114773 13 6 0 1.388206 1.496240 -0.093827 14 6 0 2.616860 1.755945 0.539017 15 6 0 3.632733 0.817303 0.553625 16 6 0 3.430540 -0.396352 -0.096272 17 6 0 2.239109 -0.678181 -0.761250 18 6 0 1.229340 0.265260 -0.755176 19 1 0 0.310927 0.054090 -1.284853 20 1 0 2.117188 -1.618534 -1.278499 21 7 0 4.495816 -1.391350 -0.093269 22 8 0 5.536198 -1.134074 0.513181 23 8 0 4.291292 -2.469753 -0.651377 24 1 0 4.568984 1.017200 1.053638 25 1 0 2.769910 2.708087 1.031891 26 1 0 0.786080 3.556369 -0.125229 27 1 0 -1.488037 3.426873 -0.256798 28 1 0 -0.658507 0.151823 1.341642 29 1 0 -2.279759 -1.681377 1.562705 30 1 0 -6.309285 -2.779691 0.104409 31 1 0 -6.448332 -1.006338 0.166180 32 1 0 -5.730150 -1.799711 -1.263996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7586918 0.1576369 0.1359384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.6021570005 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.81D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000468 -0.000197 0.000336 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18885243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1918 584. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2227 1382. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -859.996847549 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000086091 0.000007329 -0.000276306 2 8 0.000022485 -0.000014499 0.000171015 3 6 -0.000184778 0.000000331 -0.000170871 4 6 0.000079847 -0.000000336 -0.000088772 5 6 -0.000055059 0.000057434 -0.000321079 6 6 0.000187541 0.000111428 0.000189122 7 6 -0.000230979 0.000052149 0.000009227 8 6 0.000139279 0.000003800 0.000307207 9 1 -0.000010531 0.000004657 -0.000017003 10 1 0.000049453 -0.000015085 0.000035566 11 6 -0.000180796 -0.000136520 -0.000240257 12 6 -0.000206403 -0.000022572 0.000268926 13 6 0.000324844 0.000137177 -0.000353083 14 6 -0.000224532 -0.000141921 -0.000156155 15 6 0.000326794 -0.000034907 -0.000451830 16 6 0.000790664 -0.002197326 0.000949564 17 6 0.000559951 0.000235326 -0.000126279 18 6 0.000022567 0.000089958 0.000197053 19 1 0.000047880 0.000082417 0.000004084 20 1 0.000021213 -0.000050592 0.000193377 21 7 -0.005810128 0.005548471 0.000015792 22 8 0.002444875 -0.001518300 0.000441078 23 8 0.001808091 -0.002184626 -0.000645094 24 1 -0.000112384 -0.000188900 0.000005157 25 1 0.000033235 0.000110385 -0.000064195 26 1 0.000017355 0.000068226 -0.000028554 27 1 0.000021446 -0.000042501 -0.000038471 28 1 -0.000017053 0.000044303 -0.000105294 29 1 0.000049290 0.000005440 -0.000087231 30 1 -0.000037304 -0.000005063 0.000179854 31 1 0.000021768 0.000083023 0.000103262 32 1 0.000015279 -0.000088703 0.000100189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005810128 RMS 0.000967832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002916473 RMS 0.000501644 Search for a local minimum. Step number 3 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.00D-04 DEPred=-5.29D-05 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.07D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00790 0.00883 0.01182 0.01403 0.01752 Eigenvalues --- 0.01799 0.01826 0.01989 0.02009 0.02052 Eigenvalues --- 0.02073 0.02133 0.02144 0.02147 0.02160 Eigenvalues --- 0.02163 0.02181 0.02184 0.02204 0.02220 Eigenvalues --- 0.02224 0.02233 0.02252 0.02259 0.02266 Eigenvalues --- 0.02689 0.04651 0.10104 0.10674 0.11792 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16328 0.19100 0.21998 0.22001 Eigenvalues --- 0.22028 0.22503 0.22952 0.23016 0.23992 Eigenvalues --- 0.24577 0.24930 0.24989 0.24998 0.25000 Eigenvalues --- 0.25039 0.25458 0.34231 0.34363 0.35093 Eigenvalues --- 0.35117 0.35196 0.35433 0.35516 0.35620 Eigenvalues --- 0.35740 0.35795 0.35838 0.35898 0.35917 Eigenvalues --- 0.35933 0.35996 0.37650 0.41718 0.41828 Eigenvalues --- 0.42012 0.42454 0.42604 0.45614 0.45797 Eigenvalues --- 0.45955 0.46439 0.46976 0.47643 0.48442 Eigenvalues --- 0.48661 0.53116 0.55775 0.82836 0.92298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.29298597D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37136 0.37794 0.25070 Iteration 1 RMS(Cart)= 0.02857637 RMS(Int)= 0.00034212 Iteration 2 RMS(Cart)= 0.00046534 RMS(Int)= 0.00014154 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70099 -0.00011 -0.00533 0.03420 0.02887 2.72986 R2 2.05427 -0.00001 0.00042 -0.00272 -0.00230 2.05197 R3 2.06439 0.00004 0.00106 -0.00680 -0.00573 2.05865 R4 2.06435 0.00004 0.00108 -0.00689 -0.00581 2.05854 R5 2.57014 -0.00023 -0.00013 0.00070 0.00057 2.57071 R6 2.64824 -0.00031 -0.00063 0.00387 0.00324 2.65148 R7 2.63745 -0.00008 -0.00074 0.00467 0.00393 2.64138 R8 2.61031 -0.00013 -0.00077 0.00485 0.00408 2.61439 R9 2.04709 -0.00008 -0.00024 0.00150 0.00126 2.04835 R10 2.65752 -0.00013 -0.00020 0.00125 0.00104 2.65857 R11 2.04496 -0.00010 -0.00003 0.00012 0.00009 2.04505 R12 2.64519 -0.00014 -0.00109 0.00691 0.00583 2.65101 R13 2.77294 -0.00012 0.00039 -0.00260 -0.00221 2.77074 R14 2.62883 -0.00015 -0.00002 0.00007 0.00004 2.62888 R15 2.04899 0.00003 0.00022 -0.00140 -0.00118 2.04781 R16 2.04187 0.00002 0.00024 -0.00153 -0.00129 2.04057 R17 2.54580 0.00026 -0.00105 0.00692 0.00587 2.55168 R18 2.05431 0.00001 0.00016 -0.00099 -0.00084 2.05347 R19 2.77334 -0.00004 0.00126 -0.00808 -0.00683 2.76651 R20 2.05276 0.00002 0.00025 -0.00158 -0.00133 2.05143 R21 2.65742 -0.00012 -0.00127 0.00805 0.00678 2.66420 R22 2.65769 -0.00019 -0.00108 0.00681 0.00573 2.66342 R23 2.61388 0.00023 0.00103 -0.00651 -0.00548 2.60840 R24 2.04660 0.00008 0.00049 -0.00306 -0.00257 2.04403 R25 2.62951 -0.00008 -0.00168 0.01084 0.00916 2.63867 R26 2.04102 -0.00003 0.00026 -0.00172 -0.00146 2.03956 R27 2.63285 0.00003 -0.00158 0.01021 0.00863 2.64148 R28 2.75462 -0.00052 0.00907 -0.05835 -0.04928 2.70535 R29 2.61148 0.00024 0.00102 -0.00645 -0.00543 2.60606 R30 2.04115 -0.00004 0.00029 -0.00191 -0.00162 2.03952 R31 2.04286 -0.00002 0.00017 -0.00115 -0.00097 2.04188 R32 2.32702 0.00060 -0.00353 0.02278 0.01926 2.34628 R33 2.32695 0.00060 -0.00354 0.02287 0.01933 2.34628 A1 1.84725 -0.00024 0.00085 -0.00579 -0.00495 1.84230 A2 1.93929 -0.00011 0.00135 -0.00884 -0.00751 1.93178 A3 1.93930 -0.00010 0.00130 -0.00854 -0.00726 1.93204 A4 1.91113 0.00014 -0.00112 0.00735 0.00621 1.91734 A5 1.91131 0.00013 -0.00115 0.00755 0.00638 1.91769 A6 1.91432 0.00017 -0.00124 0.00824 0.00697 1.92129 A7 2.06811 -0.00008 0.00053 -0.00345 -0.00292 2.06519 A8 2.02411 -0.00014 -0.00048 0.00299 0.00251 2.02662 A9 2.17451 0.00026 0.00077 -0.00467 -0.00390 2.17061 A10 2.08448 -0.00012 -0.00029 0.00167 0.00138 2.08586 A11 2.10124 0.00005 0.00006 -0.00034 -0.00028 2.10096 A12 2.07440 -0.00009 -0.00186 0.01179 0.00993 2.08433 A13 2.10749 0.00003 0.00180 -0.01144 -0.00964 2.09785 A14 2.11649 0.00012 0.00034 -0.00201 -0.00168 2.11482 A15 2.07411 -0.00009 0.00078 -0.00515 -0.00437 2.06974 A16 2.09235 -0.00003 -0.00111 0.00711 0.00600 2.09835 A17 2.04862 -0.00019 -0.00040 0.00232 0.00192 2.05054 A18 2.15717 0.00037 -0.00047 0.00351 0.00304 2.16021 A19 2.07564 -0.00019 0.00088 -0.00593 -0.00505 2.07059 A20 2.13037 0.00007 0.00011 -0.00061 -0.00049 2.12988 A21 2.08177 -0.00009 -0.00037 0.00218 0.00181 2.08358 A22 2.07101 0.00002 0.00025 -0.00155 -0.00131 2.06970 A23 2.08440 0.00006 0.00019 -0.00114 -0.00095 2.08345 A24 2.11547 -0.00004 -0.00020 0.00124 0.00103 2.11651 A25 2.08326 -0.00002 0.00002 -0.00010 -0.00009 2.08317 A26 2.29131 0.00066 0.00002 0.00105 0.00106 2.29238 A27 1.98381 -0.00034 -0.00026 0.00104 0.00078 1.98459 A28 2.00779 -0.00032 0.00025 -0.00218 -0.00193 2.00586 A29 2.28076 0.00063 0.00057 -0.00258 -0.00201 2.27875 A30 2.02057 -0.00038 -0.00045 0.00222 0.00177 2.02234 A31 1.98180 -0.00025 -0.00014 0.00042 0.00028 1.98209 A32 2.07100 0.00000 0.00082 -0.00535 -0.00453 2.06646 A33 2.14738 0.00037 -0.00016 0.00158 0.00141 2.14880 A34 2.06231 -0.00037 -0.00062 0.00345 0.00283 2.06514 A35 2.11895 0.00022 0.00034 -0.00188 -0.00155 2.11740 A36 2.08362 -0.00021 -0.00066 0.00389 0.00323 2.08685 A37 2.08059 -0.00001 0.00032 -0.00199 -0.00167 2.07892 A38 2.07171 0.00029 0.00041 -0.00221 -0.00180 2.06991 A39 2.11290 0.00008 0.00323 -0.02053 -0.01729 2.09560 A40 2.09857 -0.00037 -0.00364 0.02274 0.01910 2.11767 A41 2.12188 -0.00063 -0.00078 0.00410 0.00331 2.12519 A42 2.08083 0.00029 0.00031 -0.00152 -0.00122 2.07961 A43 2.08042 0.00034 0.00048 -0.00258 -0.00210 2.07832 A44 2.07676 0.00037 0.00076 -0.00435 -0.00359 2.07318 A45 2.09578 -0.00038 -0.00354 0.02210 0.01856 2.11434 A46 2.11061 0.00001 0.00278 -0.01776 -0.01497 2.09564 A47 2.11423 0.00013 -0.00008 0.00069 0.00060 2.11482 A48 2.09134 -0.00016 -0.00113 0.00703 0.00589 2.09724 A49 2.07746 0.00003 0.00123 -0.00780 -0.00658 2.07088 A50 2.06671 -0.00009 -0.00217 0.01672 0.01353 2.08024 A51 2.06630 -0.00010 -0.00217 0.01666 0.01348 2.07979 A52 2.14900 0.00046 0.00507 -0.03063 -0.02657 2.12243 D1 3.13654 0.00000 0.00005 -0.00023 -0.00019 3.13635 D2 -1.07348 -0.00003 -0.00006 0.00039 0.00033 -1.07316 D3 1.06315 0.00004 0.00022 -0.00125 -0.00103 1.06213 D4 3.13265 -0.00000 0.00065 -0.00416 -0.00352 3.12913 D5 0.00499 0.00001 0.00057 -0.00348 -0.00291 0.00208 D6 3.13431 -0.00000 0.00028 -0.00181 -0.00153 3.13279 D7 -0.01799 -0.00001 0.00011 -0.00085 -0.00073 -0.01872 D8 -0.02045 -0.00001 0.00036 -0.00250 -0.00215 -0.02260 D9 3.11043 -0.00002 0.00019 -0.00155 -0.00135 3.10908 D10 3.13378 0.00000 0.00011 -0.00067 -0.00056 3.13322 D11 0.00333 0.00000 -0.00002 0.00019 0.00017 0.00350 D12 0.00657 0.00001 0.00003 0.00002 0.00005 0.00662 D13 -3.12388 0.00001 -0.00010 0.00089 0.00079 -3.12309 D14 0.00256 -0.00001 -0.00039 0.00230 0.00190 0.00447 D15 3.12085 -0.00003 -0.00007 0.00002 -0.00005 3.12080 D16 -3.12811 -0.00000 -0.00020 0.00117 0.00098 -3.12713 D17 -0.00983 -0.00002 0.00013 -0.00111 -0.00097 -0.01080 D18 0.02824 0.00003 0.00004 0.00037 0.00040 0.02864 D19 3.10536 -0.00003 0.00018 -0.00160 -0.00143 3.10394 D20 -3.08980 0.00004 -0.00031 0.00283 0.00253 -3.08728 D21 -0.01268 -0.00001 -0.00017 0.00086 0.00070 -0.01199 D22 -0.04265 -0.00002 0.00037 -0.00293 -0.00257 -0.04521 D23 3.10839 -0.00001 0.00086 -0.00581 -0.00495 3.10344 D24 -3.12289 0.00001 0.00028 -0.00140 -0.00113 -3.12402 D25 0.02815 0.00002 0.00077 -0.00428 -0.00351 0.02464 D26 0.55814 0.00007 0.00697 -0.04108 -0.03410 0.52404 D27 -2.55651 0.00010 0.00637 -0.03671 -0.03034 -2.58685 D28 -2.64886 0.00001 0.00708 -0.04278 -0.03570 -2.68457 D29 0.51967 0.00004 0.00647 -0.03841 -0.03194 0.48773 D30 0.02576 0.00001 -0.00039 0.00269 0.00229 0.02805 D31 -3.12677 0.00001 -0.00026 0.00184 0.00158 -3.12519 D32 -3.12522 -0.00001 -0.00089 0.00557 0.00468 -3.12055 D33 0.00543 -0.00001 -0.00076 0.00472 0.00396 0.00939 D34 0.13814 0.00018 -0.00157 0.01263 0.01105 0.14919 D35 -3.01562 0.00012 -0.00294 0.02034 0.01739 -2.99823 D36 -3.03069 0.00015 -0.00096 0.00825 0.00729 -3.02340 D37 0.09873 0.00009 -0.00234 0.01596 0.01363 0.11236 D38 -2.61976 -0.00002 0.00483 -0.02928 -0.02445 -2.64421 D39 0.59916 0.00004 0.00425 -0.02443 -0.02019 0.57898 D40 0.53379 0.00004 0.00618 -0.03687 -0.03068 0.50310 D41 -2.53048 0.00010 0.00560 -0.03202 -0.02642 -2.55689 D42 -3.10350 0.00001 0.00038 -0.00184 -0.00147 -3.10497 D43 0.04570 0.00002 0.00060 -0.00310 -0.00250 0.04320 D44 -0.03544 -0.00002 0.00095 -0.00651 -0.00557 -0.04101 D45 3.11376 -0.00001 0.00117 -0.00777 -0.00660 3.10716 D46 3.08869 -0.00003 0.00023 -0.00211 -0.00190 3.08679 D47 -0.03343 -0.00002 -0.00062 0.00342 0.00281 -0.03062 D48 0.02407 0.00002 -0.00041 0.00308 0.00267 0.02674 D49 -3.09805 0.00002 -0.00126 0.00862 0.00737 -3.09068 D50 0.02055 -0.00005 -0.00073 0.00382 0.00308 0.02363 D51 -3.12600 0.00002 -0.00078 0.00526 0.00446 -3.12154 D52 -3.12864 -0.00007 -0.00097 0.00510 0.00413 -3.12451 D53 0.00799 0.00001 -0.00102 0.00654 0.00551 0.01350 D54 0.00645 0.00013 -0.00001 0.00230 0.00229 0.00874 D55 3.13671 0.00010 -0.00001 0.00154 0.00153 3.13824 D56 -3.13023 0.00006 0.00002 0.00100 0.00100 -3.12923 D57 0.00003 0.00003 0.00002 0.00024 0.00024 0.00028 D58 -0.01741 -0.00013 0.00053 -0.00562 -0.00509 -0.02251 D59 3.11522 -0.00007 0.00075 -0.00595 -0.00520 3.11002 D60 3.13550 -0.00010 0.00053 -0.00486 -0.00434 3.13117 D61 -0.01505 -0.00003 0.00075 -0.00520 -0.00445 -0.01950 D62 0.02690 -0.00288 -0.01692 -0.02549 -0.04240 -0.01550 D63 3.11807 0.00291 0.01587 0.03253 0.04838 -3.11674 D64 -3.12575 -0.00292 -0.01694 -0.02619 -0.04310 3.11433 D65 -0.03457 0.00287 0.01586 0.03183 0.04767 0.01310 D66 0.00162 0.00005 -0.00030 0.00280 0.00249 0.00411 D67 3.12389 0.00005 0.00051 -0.00253 -0.00201 3.12188 D68 -3.13094 -0.00001 -0.00049 0.00293 0.00243 -3.12851 D69 -0.00867 -0.00002 0.00032 -0.00240 -0.00207 -0.01074 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.114988 0.001800 NO RMS Displacement 0.028793 0.001200 NO Predicted change in Energy=-1.928805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013962 0.028298 -0.040112 2 8 0 -0.002960 -0.017053 1.403657 3 6 0 1.186677 -0.016635 2.063462 4 6 0 1.115932 -0.045895 3.464477 5 6 0 2.272693 -0.058383 4.223262 6 6 0 3.541800 -0.036853 3.616514 7 6 0 3.588898 0.033325 2.216206 8 6 0 2.435864 0.027341 1.437906 9 1 0 2.522951 0.067721 0.362356 10 1 0 4.550037 0.087613 1.718639 11 6 0 4.802356 -0.002632 4.364579 12 6 0 5.132235 -0.491394 5.579310 13 6 0 4.387049 -1.363310 6.489081 14 6 0 4.628981 -1.251428 7.873490 15 6 0 3.992002 -2.072672 8.781821 16 6 0 3.114823 -3.047052 8.301345 17 6 0 2.878040 -3.214087 6.933898 18 6 0 3.511123 -2.373284 6.042788 19 1 0 3.341004 -2.516117 4.985349 20 1 0 2.220150 -3.989329 6.571951 21 7 0 2.450924 -3.908041 9.232708 22 8 0 2.682090 -3.780727 10.445934 23 8 0 1.691453 -4.791896 8.804257 24 1 0 4.178290 -1.957200 9.838623 25 1 0 5.322384 -0.504347 8.235482 26 1 0 6.108995 -0.204310 5.956121 27 1 0 5.598295 0.533850 3.855190 28 1 0 2.184477 -0.061240 5.301851 29 1 0 0.146178 -0.049301 3.948726 30 1 0 -1.028362 0.013897 -0.344149 31 1 0 0.489065 0.943771 -0.390772 32 1 0 0.530348 -0.840482 -0.446578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444581 0.000000 3 C 2.408798 1.360360 0.000000 4 C 3.674505 2.345150 1.403105 0.000000 5 C 4.825530 3.623600 2.417831 1.383476 0.000000 6 C 5.081418 4.178809 2.821167 2.430644 1.406854 7 C 4.227430 3.682962 2.407590 2.771284 2.401890 8 C 2.837279 2.439468 1.397756 2.419622 2.791448 9 H 2.541370 2.733445 2.164834 3.408191 3.871063 10 H 4.865460 4.565079 3.382597 3.854718 3.388325 11 C 6.506226 5.644318 4.285844 3.794967 2.534220 12 C 7.618708 6.635609 5.306035 4.560886 3.194268 13 C 7.980653 6.851724 5.625123 4.645860 3.362629 14 C 9.249930 8.052161 6.865172 5.764913 4.505509 15 C 9.902796 8.638436 7.565280 6.376029 5.271986 16 C 9.415573 8.153499 7.198079 6.033058 5.125630 17 C 8.206876 7.007478 6.066757 5.017902 4.203863 18 C 7.416158 6.278705 5.176086 4.219166 3.194237 19 H 6.542057 5.500539 4.407488 3.655953 2.786130 20 H 8.045370 6.887122 6.097280 5.140658 4.579458 21 N 10.364301 9.080494 8.254661 7.069007 6.320299 22 O 11.471039 10.155664 9.309698 8.071094 7.262582 23 O 10.211323 8.968781 8.276245 7.167217 6.612829 24 H 10.902900 9.612266 8.553868 7.325357 6.226482 25 H 9.846244 8.675861 7.445519 6.377061 5.059388 26 H 8.553265 7.623383 6.278313 5.582478 4.212043 27 H 6.827426 6.139020 4.793297 4.536555 3.397917 28 H 5.766778 4.470207 3.388916 2.125551 1.082195 29 H 3.991783 2.549638 2.153584 1.083942 2.144182 30 H 1.085857 2.026631 3.271685 4.371179 5.635905 31 H 1.089393 2.094098 2.726227 4.029311 5.047272 32 H 1.089334 2.094236 2.722094 4.033687 5.045280 6 7 8 9 10 6 C 0.000000 7 C 1.402857 0.000000 8 C 2.444084 1.391141 0.000000 9 H 3.411530 2.138734 1.079826 0.000000 10 H 2.152665 1.083656 2.133582 2.439052 0.000000 11 C 1.466210 2.467647 3.763854 4.606346 2.659475 12 C 2.566838 3.737337 4.968977 5.859828 3.947022 13 C 3.274992 4.565643 5.590653 6.561972 4.988874 14 C 4.558398 5.893829 6.918219 7.911552 6.299321 15 C 5.570245 6.906882 7.795172 8.810606 7.407211 16 C 5.584912 6.836840 7.551137 8.548665 7.430880 17 C 4.641166 5.771275 6.395959 7.354014 6.394976 18 C 3.368479 4.521122 5.303218 6.261174 5.082678 19 H 2.839150 3.772169 4.457893 5.358871 4.348858 20 H 5.109151 6.085041 6.522161 7.423639 6.753108 21 N 6.907803 8.127770 8.731918 9.720855 8.765430 22 O 7.835603 9.115795 9.782974 10.794185 9.727228 23 O 7.276462 8.383643 8.834156 9.776143 9.065710 24 H 6.542743 7.900051 8.806048 9.830569 8.381742 25 H 4.972313 6.286951 7.404170 8.375572 6.589096 26 H 3.477397 4.516007 5.827505 6.650106 4.524580 27 H 2.147520 2.640923 4.012578 4.677062 2.421327 28 H 2.164089 3.391540 3.873127 4.952758 4.296213 29 H 3.411856 3.854967 3.398933 4.304044 4.938219 30 H 6.047794 5.279667 3.895737 3.621308 5.948031 31 H 5.132169 4.151410 2.823816 2.339093 4.655547 32 H 5.120877 4.148335 2.816982 2.334454 4.659123 11 12 13 14 15 11 C 0.000000 12 C 1.350289 0.000000 13 C 2.556841 1.463975 0.000000 14 C 3.728539 2.468639 1.409836 0.000000 15 C 4.945075 3.749220 2.432265 1.380308 0.000000 16 C 5.254939 4.243915 2.781698 2.387467 1.396323 17 C 4.540687 3.785414 2.429063 2.792966 2.441016 18 C 3.178625 2.526723 1.409422 2.420669 2.797126 19 H 2.972963 2.767815 2.164343 3.405830 3.877324 20 H 5.237750 4.658446 3.405626 3.872024 3.420023 21 N 6.669343 5.675405 4.213279 3.694455 2.438606 22 O 7.466754 6.364507 4.940392 4.099416 2.720771 23 O 7.233638 6.382287 4.937761 4.693646 3.561911 24 H 5.845934 4.604383 3.408184 2.136114 1.079290 25 H 3.937771 2.663001 2.159302 1.081654 2.127920 26 H 2.069054 1.085570 2.142994 2.638787 3.994623 27 H 1.086651 2.059351 3.464638 4.502612 5.800502 28 H 2.781223 2.991872 2.820679 3.742389 4.407175 29 H 4.674944 5.264505 5.115175 6.078191 6.499476 30 H 7.494642 8.561287 8.827027 10.056648 10.622671 31 H 6.489493 7.698091 8.237068 9.500307 10.271609 32 H 6.488395 7.590162 7.953041 9.283921 9.933009 16 17 18 19 20 16 C 0.000000 17 C 1.397812 0.000000 18 C 2.389999 1.379065 0.000000 19 H 3.365840 2.120929 1.080518 0.000000 20 H 2.163129 1.079270 2.135000 2.438027 0.000000 21 N 1.431608 2.438961 3.695280 4.557385 2.671983 22 O 2.307553 3.562847 4.696370 5.643704 3.907000 23 O 2.307246 2.719506 4.097145 4.741756 2.430396 24 H 2.163785 3.421673 3.876416 4.956582 4.316828 25 H 3.367939 3.874485 3.403161 4.305398 4.953411 26 H 4.748297 4.522596 3.385395 3.734785 5.461568 27 H 6.225655 5.561049 4.194437 3.959156 6.265126 28 H 4.333310 3.617327 2.766681 2.732060 4.128475 29 H 6.061737 5.137138 4.594436 4.167335 5.167832 30 H 10.063794 8.868473 8.191368 7.341381 8.626186 31 H 9.918375 8.754757 7.843875 7.000504 8.706988 32 H 9.384807 8.100437 7.303859 6.341401 7.875939 21 22 23 24 25 21 N 0.000000 22 O 1.241598 0.000000 23 O 1.241599 2.167702 0.000000 24 H 2.675202 2.435712 3.910214 0.000000 25 H 4.563428 4.753095 5.647145 2.447405 0.000000 26 H 6.151026 6.685272 6.976568 4.676972 2.429870 27 H 7.652061 8.399865 8.253500 6.634999 4.510093 28 H 5.506406 6.367401 5.906694 5.305870 4.318448 29 H 6.937016 7.910000 6.961053 7.388429 6.736204 30 H 10.918022 12.024663 10.685802 11.605313 10.686937 31 H 10.954467 12.023495 10.903769 11.254623 9.993512 32 H 10.333784 11.485724 10.126193 10.969954 9.922437 26 27 28 29 30 26 H 0.000000 27 H 2.284645 0.000000 28 H 3.981253 3.755145 0.000000 29 H 6.293556 5.484012 2.446580 0.000000 30 H 9.522756 7.862403 6.496560 4.451102 0.000000 31 H 8.554809 6.655859 6.024154 4.464863 1.780288 32 H 8.515900 6.788084 6.032230 4.482438 1.780459 31 32 31 H 0.000000 32 H 1.785603 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.874695 -1.808586 -0.170707 2 8 0 -4.573382 -1.837278 0.455852 3 6 0 -3.744700 -0.774295 0.271644 4 6 0 -2.498924 -0.843820 0.913446 5 6 0 -1.583473 0.184494 0.777337 6 6 0 -1.875691 1.321720 0.002377 7 6 0 -3.142260 1.388787 -0.597050 8 6 0 -4.066835 0.355302 -0.485959 9 1 0 -5.023852 0.446015 -0.977805 10 1 0 -3.412909 2.267131 -1.171131 11 6 0 -0.967747 2.463664 -0.143823 12 6 0 0.379982 2.541184 -0.113844 13 6 0 1.393941 1.485501 -0.088494 14 6 0 2.630903 1.758555 0.530379 15 6 0 3.644905 0.822278 0.551199 16 6 0 3.435146 -0.404285 -0.082253 17 6 0 2.236755 -0.697742 -0.739232 18 6 0 1.229357 0.244039 -0.735144 19 1 0 0.310833 0.022463 -1.259297 20 1 0 2.096087 -1.637886 -1.250276 21 7 0 4.480369 -1.382494 -0.071520 22 8 0 5.556365 -1.112844 0.486232 23 8 0 4.304015 -2.462813 -0.657505 24 1 0 4.577258 1.045815 1.046797 25 1 0 2.790251 2.717529 1.004672 26 1 0 0.796896 3.543503 -0.112721 27 1 0 -1.478377 3.414008 -0.273869 28 1 0 -0.639227 0.109847 1.300762 29 1 0 -2.262565 -1.706771 1.525313 30 1 0 -6.350882 -2.744992 0.104020 31 1 0 -6.462940 -0.970953 0.202275 32 1 0 -5.779115 -1.745552 -1.254007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7681655 0.1570026 0.1355101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.2616508254 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.03D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.53D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000245 0.000598 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19036083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2174 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1486 744. Error on total polarization charges = 0.01865 SCF Done: E(RB3LYP) = -859.996025588 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000417701 -0.000252238 0.008427775 2 8 0.000420359 0.000185906 -0.005844327 3 6 -0.000501039 0.000039392 -0.000962023 4 6 0.001724879 -0.000095285 0.000604775 5 6 -0.001413454 0.000450416 -0.002574360 6 6 0.001168446 0.000248143 -0.001038937 7 6 -0.001830365 -0.000043464 0.001410379 8 6 -0.000118124 -0.000027297 0.002528028 9 1 -0.000074085 0.000071242 -0.000354531 10 1 0.000511380 -0.000173930 0.000157108 11 6 -0.000054688 -0.000814618 0.001620046 12 6 -0.001413147 0.000912210 -0.001901636 13 6 0.000646754 -0.000336560 0.000658921 14 6 -0.001257574 -0.001265524 -0.003680841 15 6 -0.000560699 0.000123090 -0.002958664 16 6 0.001206383 0.004123108 -0.002998540 17 6 0.002157596 0.002905174 0.000994004 18 6 0.001968769 0.001403865 0.000881176 19 1 0.000563985 0.000768555 -0.000376350 20 1 -0.000605645 -0.000843701 0.002214195 21 7 -0.005685162 -0.018648638 0.015064455 22 8 -0.000685715 0.003710397 -0.008101656 23 8 0.003636860 0.008185531 -0.000929610 24 1 -0.001594493 -0.002001955 0.000741548 25 1 0.000562475 0.000905964 -0.000298413 26 1 0.000547650 -0.000009663 -0.000323322 27 1 0.000024492 0.000320952 -0.000141698 28 1 0.000439987 0.000127982 -0.000362432 29 1 0.000035774 0.000030261 -0.001324832 30 1 -0.000492941 -0.000029537 0.000100811 31 1 0.000534309 0.001194074 -0.000574942 32 1 0.000554733 -0.001163852 -0.000656109 ------------------------------------------------------------------- Cartesian Forces: Max 0.018648638 RMS 0.003241555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009255596 RMS 0.001782675 Search for a local minimum. Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 9.22D-04 DEPred=-1.93D-04 R=-4.78D+00 Trust test=-4.78D+00 RLast= 1.56D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01175 0.01201 0.01403 0.01751 Eigenvalues --- 0.01798 0.01827 0.02007 0.02010 0.02063 Eigenvalues --- 0.02073 0.02132 0.02146 0.02154 0.02159 Eigenvalues --- 0.02170 0.02181 0.02185 0.02205 0.02223 Eigenvalues --- 0.02225 0.02233 0.02252 0.02262 0.02266 Eigenvalues --- 0.02719 0.09619 0.10188 0.10730 0.14027 Eigenvalues --- 0.15990 0.15996 0.15996 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16177 0.20695 0.21991 0.21998 Eigenvalues --- 0.22036 0.22645 0.22952 0.23082 0.23708 Eigenvalues --- 0.23994 0.24782 0.24925 0.24991 0.24998 Eigenvalues --- 0.25000 0.25059 0.31812 0.34363 0.34386 Eigenvalues --- 0.35095 0.35122 0.35205 0.35445 0.35565 Eigenvalues --- 0.35664 0.35771 0.35838 0.35845 0.35900 Eigenvalues --- 0.35932 0.35940 0.36083 0.40831 0.41818 Eigenvalues --- 0.42033 0.42352 0.42610 0.45617 0.45738 Eigenvalues --- 0.45845 0.45988 0.46634 0.47604 0.48393 Eigenvalues --- 0.48585 0.53069 0.55752 0.81116 0.92298 RFO step: Lambda=-8.01260916D-05 EMin= 7.92000471D-03 Quartic linear search produced a step of -0.86826. Iteration 1 RMS(Cart)= 0.02773252 RMS(Int)= 0.00023274 Iteration 2 RMS(Cart)= 0.00034351 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72986 -0.00730 -0.02919 0.00069 -0.02850 2.70136 R2 2.05197 0.00044 0.00241 -0.00024 0.00216 2.05413 R3 2.05865 0.00142 0.00580 -0.00002 0.00577 2.06443 R4 2.05854 0.00144 0.00588 -0.00004 0.00584 2.06438 R5 2.57071 -0.00123 -0.00040 -0.00067 -0.00107 2.56964 R6 2.65148 -0.00215 -0.00288 -0.00119 -0.00407 2.64741 R7 2.64138 -0.00137 -0.00401 0.00006 -0.00395 2.63742 R8 2.61439 -0.00173 -0.00411 -0.00015 -0.00425 2.61014 R9 2.04835 -0.00062 -0.00118 -0.00032 -0.00150 2.04685 R10 2.65857 -0.00083 -0.00085 -0.00059 -0.00144 2.65713 R11 2.04505 -0.00040 -0.00003 -0.00032 -0.00035 2.04470 R12 2.65101 -0.00214 -0.00571 -0.00040 -0.00611 2.64491 R13 2.77074 -0.00025 0.00254 -0.00098 0.00156 2.77230 R14 2.62888 -0.00073 0.00006 -0.00047 -0.00040 2.62847 R15 2.04781 0.00037 0.00118 0.00005 0.00123 2.04905 R16 2.04057 0.00035 0.00136 -0.00010 0.00126 2.04184 R17 2.55168 -0.00101 -0.00589 0.00041 -0.00549 2.54619 R18 2.05347 0.00024 0.00082 0.00006 0.00088 2.05435 R19 2.76651 0.00116 0.00707 -0.00063 0.00644 2.77295 R20 2.05143 0.00038 0.00133 0.00004 0.00137 2.05280 R21 2.66420 -0.00231 -0.00689 0.00004 -0.00685 2.65735 R22 2.66342 -0.00230 -0.00562 -0.00048 -0.00610 2.65732 R23 2.60840 0.00252 0.00533 0.00061 0.00594 2.61435 R24 2.04403 0.00089 0.00260 0.00011 0.00271 2.04674 R25 2.63867 -0.00268 -0.00890 -0.00051 -0.00940 2.62926 R26 2.03956 0.00024 0.00143 -0.00001 0.00143 2.04099 R27 2.64148 -0.00206 -0.00848 -0.00012 -0.00860 2.63288 R28 2.70535 0.00926 0.05238 -0.00689 0.04549 2.75084 R29 2.60606 0.00257 0.00524 0.00072 0.00596 2.61201 R30 2.03952 0.00023 0.00163 -0.00010 0.00153 2.04106 R31 2.04188 0.00018 0.00095 0.00001 0.00096 2.04284 R32 2.34628 -0.00767 -0.02018 0.00241 -0.01777 2.32851 R33 2.34628 -0.00773 -0.02026 0.00241 -0.01785 2.32843 A1 1.84230 -0.00050 0.00636 -0.00388 0.00250 1.84480 A2 1.93178 0.00026 0.00787 -0.00123 0.00665 1.93844 A3 1.93204 0.00025 0.00758 -0.00114 0.00645 1.93849 A4 1.91734 0.00000 -0.00684 0.00182 -0.00500 1.91234 A5 1.91769 -0.00003 -0.00699 0.00174 -0.00523 1.91246 A6 1.92129 0.00000 -0.00781 0.00250 -0.00530 1.91600 A7 2.06519 0.00012 0.00329 -0.00095 0.00234 2.06752 A8 2.02662 -0.00098 -0.00211 -0.00116 -0.00327 2.02335 A9 2.17061 0.00166 0.00339 0.00176 0.00515 2.17576 A10 2.08586 -0.00068 -0.00128 -0.00060 -0.00187 2.08399 A11 2.10096 0.00029 0.00031 0.00008 0.00039 2.10135 A12 2.08433 -0.00134 -0.01005 -0.00009 -0.01014 2.07419 A13 2.09785 0.00105 0.00973 0.00001 0.00974 2.10759 A14 2.11482 0.00072 0.00152 0.00067 0.00218 2.11700 A15 2.06974 0.00006 0.00452 -0.00061 0.00391 2.07365 A16 2.09835 -0.00078 -0.00600 -0.00006 -0.00606 2.09229 A17 2.05054 -0.00102 -0.00185 -0.00072 -0.00257 2.04797 A18 2.16021 0.00094 -0.00314 0.00127 -0.00187 2.15834 A19 2.07059 0.00008 0.00505 -0.00059 0.00446 2.07505 A20 2.12988 0.00031 0.00058 0.00007 0.00065 2.13053 A21 2.08358 -0.00054 -0.00172 -0.00056 -0.00228 2.08130 A22 2.06970 0.00024 0.00113 0.00049 0.00162 2.07132 A23 2.08345 0.00039 0.00080 0.00049 0.00129 2.08474 A24 2.11651 -0.00030 -0.00096 -0.00029 -0.00125 2.11525 A25 2.08317 -0.00009 0.00017 -0.00019 -0.00003 2.08314 A26 2.29238 0.00220 -0.00072 0.00148 0.00076 2.29314 A27 1.98459 -0.00127 -0.00100 -0.00071 -0.00171 1.98289 A28 2.00586 -0.00094 0.00179 -0.00078 0.00101 2.00687 A29 2.27875 0.00253 0.00240 0.00130 0.00369 2.28244 A30 2.02234 -0.00163 -0.00181 -0.00127 -0.00309 2.01925 A31 1.98209 -0.00091 -0.00063 -0.00004 -0.00068 1.98141 A32 2.06646 0.00079 0.00416 0.00073 0.00489 2.07135 A33 2.14880 0.00124 -0.00143 0.00115 -0.00028 2.14852 A34 2.06514 -0.00204 -0.00250 -0.00187 -0.00437 2.06077 A35 2.11740 0.00108 0.00133 0.00109 0.00242 2.11982 A36 2.08685 -0.00120 -0.00296 -0.00133 -0.00429 2.08256 A37 2.07892 0.00012 0.00162 0.00024 0.00186 2.08078 A38 2.06991 0.00155 0.00184 0.00091 0.00275 2.07265 A39 2.09560 0.00193 0.01711 0.00087 0.01799 2.11359 A40 2.11767 -0.00348 -0.01895 -0.00178 -0.02074 2.09694 A41 2.12519 -0.00308 -0.00328 -0.00211 -0.00539 2.11980 A42 2.07961 0.00133 0.00131 0.00076 0.00206 2.08167 A43 2.07832 0.00176 0.00198 0.00136 0.00333 2.08165 A44 2.07318 0.00207 0.00353 0.00134 0.00487 2.07805 A45 2.11434 -0.00351 -0.01840 -0.00184 -0.02024 2.09410 A46 2.09564 0.00145 0.01487 0.00050 0.01537 2.11100 A47 2.11482 0.00041 -0.00074 0.00064 -0.00009 2.11473 A48 2.09724 -0.00123 -0.00561 -0.00119 -0.00680 2.09044 A49 2.07088 0.00082 0.00642 0.00056 0.00698 2.07786 A50 2.08024 -0.00303 -0.01061 -0.00538 -0.01602 2.06423 A51 2.07979 -0.00304 -0.01063 -0.00527 -0.01592 2.06386 A52 2.12243 0.00623 0.02187 0.01081 0.03266 2.15509 D1 3.13635 0.00000 0.00012 0.00032 0.00044 3.13679 D2 -1.07316 -0.00015 -0.00011 -0.00043 -0.00054 -1.07370 D3 1.06213 0.00020 0.00067 0.00112 0.00180 1.06392 D4 3.12913 0.00004 0.00343 0.00007 0.00350 3.13263 D5 0.00208 0.00006 0.00307 -0.00012 0.00295 0.00503 D6 3.13279 -0.00001 0.00168 -0.00044 0.00123 3.13402 D7 -0.01872 -0.00004 0.00090 -0.00072 0.00018 -0.01854 D8 -0.02260 -0.00001 0.00206 -0.00024 0.00181 -0.02078 D9 3.10908 -0.00004 0.00128 -0.00052 0.00076 3.10984 D10 3.13322 0.00003 0.00032 0.00060 0.00092 3.13414 D11 0.00350 0.00001 -0.00026 0.00030 0.00005 0.00355 D12 0.00662 0.00005 -0.00005 0.00041 0.00037 0.00699 D13 -3.12309 0.00004 -0.00062 0.00011 -0.00051 -3.12360 D14 0.00447 -0.00006 -0.00197 -0.00020 -0.00218 0.00229 D15 3.12080 -0.00009 -0.00006 -0.00059 -0.00065 3.12015 D16 -3.12713 -0.00002 -0.00106 0.00007 -0.00099 -3.12812 D17 -0.01080 -0.00005 0.00085 -0.00031 0.00054 -0.01026 D18 0.02864 0.00009 -0.00010 0.00047 0.00036 0.02900 D19 3.10394 -0.00004 0.00120 -0.00036 0.00084 3.10478 D20 -3.08728 0.00011 -0.00219 0.00087 -0.00132 -3.08860 D21 -0.01199 -0.00003 -0.00088 0.00004 -0.00084 -0.01283 D22 -0.04521 -0.00004 0.00218 -0.00029 0.00189 -0.04332 D23 3.10344 0.00004 0.00470 -0.00009 0.00460 3.10804 D24 -3.12402 0.00005 0.00124 0.00043 0.00167 -3.12235 D25 0.02464 0.00013 0.00376 0.00062 0.00437 0.02901 D26 0.52404 0.00044 0.03737 -0.00332 0.03405 0.55809 D27 -2.58685 0.00048 0.03384 -0.00274 0.03110 -2.55575 D28 -2.68457 0.00026 0.03845 -0.00416 0.03429 -2.65028 D29 0.48773 0.00031 0.03492 -0.00358 0.03134 0.51907 D30 0.02805 -0.00000 -0.00206 -0.00013 -0.00219 0.02587 D31 -3.12519 0.00001 -0.00150 0.00017 -0.00133 -3.12653 D32 -3.12055 -0.00008 -0.00457 -0.00032 -0.00490 -3.12544 D33 0.00939 -0.00007 -0.00401 -0.00003 -0.00404 0.00535 D34 0.14919 0.00043 -0.01052 0.00400 -0.00651 0.14268 D35 -2.99823 0.00011 -0.01625 0.00059 -0.01566 -3.01389 D36 -3.02340 0.00038 -0.00698 0.00342 -0.00357 -3.02697 D37 0.11236 0.00005 -0.01272 0.00000 -0.01272 0.09965 D38 -2.64421 0.00002 0.02739 -0.00575 0.02164 -2.62257 D39 0.57898 0.00019 0.02409 -0.00586 0.01823 0.59721 D40 0.50310 0.00034 0.03303 -0.00239 0.03064 0.53375 D41 -2.55689 0.00051 0.02973 -0.00250 0.02723 -2.52966 D42 -3.10497 0.00003 0.00198 -0.00034 0.00164 -3.10334 D43 0.04320 0.00009 0.00309 -0.00010 0.00299 0.04619 D44 -0.04101 0.00001 0.00515 -0.00010 0.00504 -0.03596 D45 3.10716 0.00008 0.00626 0.00014 0.00640 3.11356 D46 3.08679 -0.00001 0.00125 0.00038 0.00163 3.08843 D47 -0.03062 -0.00008 -0.00312 -0.00008 -0.00321 -0.03383 D48 0.02674 0.00003 -0.00233 0.00016 -0.00217 0.02457 D49 -3.09068 -0.00003 -0.00670 -0.00031 -0.00701 -3.09768 D50 0.02363 0.00005 -0.00305 -0.00006 -0.00311 0.02052 D51 -3.12154 -0.00003 -0.00439 0.00026 -0.00412 -3.12567 D52 -3.12451 -0.00001 -0.00418 -0.00030 -0.00448 -3.12899 D53 0.01350 -0.00009 -0.00552 0.00002 -0.00550 0.00800 D54 0.00874 -0.00010 -0.00185 0.00021 -0.00164 0.00710 D55 3.13824 -0.00006 -0.00135 0.00028 -0.00106 3.13718 D56 -3.12923 -0.00003 -0.00060 -0.00012 -0.00071 -3.12994 D57 0.00028 0.00000 -0.00010 -0.00005 -0.00014 0.00014 D58 -0.02251 0.00014 0.00457 -0.00015 0.00442 -0.01809 D59 3.11002 0.00008 0.00491 -0.00033 0.00458 3.11460 D60 3.13117 0.00011 0.00408 -0.00022 0.00385 3.13502 D61 -0.01950 0.00005 0.00442 -0.00040 0.00402 -0.01548 D62 -0.01550 0.00230 0.01296 0.00253 0.01549 -0.00001 D63 -3.11674 -0.00234 -0.01913 -0.00207 -0.02120 -3.13793 D64 3.11433 0.00230 0.01341 0.00258 0.01599 3.13032 D65 0.01310 -0.00234 -0.01867 -0.00202 -0.02070 -0.00760 D66 0.00411 -0.00009 -0.00238 -0.00004 -0.00241 0.00170 D67 3.12188 -0.00006 0.00181 0.00040 0.00220 3.12409 D68 -3.12851 -0.00000 -0.00254 0.00015 -0.00239 -3.13090 D69 -0.01074 0.00003 0.00164 0.00059 0.00223 -0.00851 Item Value Threshold Converged? Maximum Force 0.009256 0.000450 NO RMS Force 0.001783 0.000300 NO Maximum Displacement 0.127835 0.001800 NO RMS Displacement 0.027731 0.001200 NO Predicted change in Energy=-6.270591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005788 0.014218 -0.019929 2 8 0 -0.001773 0.001614 1.409495 3 6 0 1.190236 -0.000667 2.063826 4 6 0 1.120959 -0.001894 3.463063 5 6 0 2.276235 -0.013245 4.220025 6 6 0 3.545626 -0.021069 3.615306 7 6 0 3.591779 0.019157 2.217022 8 6 0 2.438422 0.014241 1.439576 9 1 0 2.525423 0.032212 0.362741 10 1 0 4.554710 0.046129 1.719265 11 6 0 4.804843 0.011737 4.367296 12 6 0 5.133903 -0.484919 5.575809 13 6 0 4.390290 -1.364010 6.485452 14 6 0 4.612348 -1.246634 7.869049 15 6 0 3.976299 -2.076187 8.775263 16 6 0 3.118735 -3.060515 8.294090 17 6 0 2.898384 -3.228780 6.928694 18 6 0 3.531436 -2.383224 6.037177 19 1 0 3.373224 -2.524295 4.977136 20 1 0 2.247072 -4.016733 6.580127 21 7 0 2.447876 -3.943215 9.237381 22 8 0 2.665373 -3.785849 10.439974 23 8 0 1.695613 -4.810770 8.790562 24 1 0 4.139940 -1.971425 9.837688 25 1 0 5.290611 -0.485489 8.234694 26 1 0 6.116028 -0.207098 5.947680 27 1 0 5.599907 0.554050 3.861736 28 1 0 2.193125 0.006408 5.298660 29 1 0 0.147687 0.016607 3.938043 30 1 0 -1.039062 0.008783 -0.319644 31 1 0 0.491393 0.915103 -0.402077 32 1 0 0.505324 -0.872091 -0.417810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429499 0.000000 3 C 2.396909 1.359794 0.000000 4 C 3.657198 2.340445 1.400952 0.000000 5 C 4.809666 3.617819 2.414279 1.381225 0.000000 6 C 5.074113 4.177338 2.820526 2.429517 1.406094 7 C 4.226499 3.683208 2.406506 2.767311 2.396607 8 C 2.836875 2.440412 1.395664 2.414636 2.785310 9 H 2.548591 2.735571 2.162752 3.403774 3.865591 10 H 4.870164 4.567217 3.382395 3.851465 3.383603 11 C 6.502206 5.643779 4.286200 3.793260 2.533016 12 C 7.606509 6.630992 5.302927 4.560781 3.197952 13 C 7.965133 6.849853 5.625818 4.656041 3.380230 14 C 9.222045 8.035799 6.853021 5.757767 4.504892 15 C 9.873710 8.625361 7.557335 6.377705 5.281680 16 C 9.395069 8.155480 7.204024 6.056821 5.156905 17 C 8.195578 7.021959 6.083208 5.057927 4.250132 18 C 7.407189 6.291777 5.190887 4.255254 3.239502 19 H 6.538679 5.522579 4.429617 3.705080 2.842881 20 H 8.051873 6.923861 6.135361 5.206068 4.647456 21 N 10.359674 9.101552 8.281619 7.116000 6.375577 22 O 11.442179 10.149290 9.309322 8.085840 7.285035 23 O 10.186302 8.973310 8.285014 7.199843 6.651555 24 H 10.872285 9.595890 8.545031 7.323191 6.234261 25 H 9.814166 8.650430 7.424806 6.355181 5.042524 26 H 8.543791 7.620116 6.276174 5.582664 4.215019 27 H 6.830293 6.139828 4.794308 4.530893 3.390721 28 H 5.750816 4.465781 3.386736 2.125799 1.082011 29 H 3.960515 2.533005 2.144736 1.083146 2.147352 30 H 1.087001 2.016418 3.263555 4.355994 5.621412 31 H 1.092448 2.087934 2.721709 4.022008 5.040964 32 H 1.092424 2.087955 2.717905 4.024603 5.038180 6 7 8 9 10 6 C 0.000000 7 C 1.399623 0.000000 8 C 2.441505 1.390927 0.000000 9 H 3.409227 2.139075 1.080493 0.000000 10 H 2.148892 1.084309 2.134928 2.440975 0.000000 11 C 1.467036 2.468858 3.764506 4.607889 2.660041 12 C 2.565415 3.730106 4.962177 5.852151 3.935785 13 C 3.279434 4.557441 5.583031 6.550936 4.973135 14 C 4.553487 5.881259 6.903180 7.895275 6.284457 15 C 5.570830 6.895568 7.781212 8.793231 7.390933 16 C 5.595667 6.829269 7.543296 8.533656 7.412259 17 C 4.656917 5.764525 6.392118 7.340634 6.372331 18 C 3.383111 4.513166 5.299100 6.248649 5.058973 19 H 2.854898 3.759674 4.453353 5.342952 4.314709 20 H 5.142153 6.093713 6.535337 7.424778 6.742404 21 N 6.942335 8.142134 8.744559 9.724673 8.767878 22 O 7.843756 9.107867 9.772377 10.777189 9.711046 23 O 7.290203 8.374668 8.824369 9.755574 9.042518 24 H 6.547911 7.895407 8.795813 9.818139 8.375640 25 H 4.959779 6.273204 7.386362 8.359541 6.578373 26 H 3.475852 4.510082 5.822094 6.643889 4.514569 27 H 2.147455 2.650241 4.019110 4.686975 2.437335 28 H 2.159559 3.384212 3.866880 4.947159 4.288442 29 H 3.413439 3.850154 3.389662 4.293792 4.934136 30 H 6.041861 5.280101 3.897150 3.629291 5.953892 31 H 5.132653 4.156295 2.827395 2.345575 4.665379 32 H 5.121884 4.154861 2.823533 2.346876 4.669877 11 12 13 14 15 11 C 0.000000 12 C 1.347386 0.000000 13 C 2.559515 1.467383 0.000000 14 C 3.725966 2.472080 1.406210 0.000000 15 C 4.947331 3.756154 2.433479 1.383453 0.000000 16 C 5.263212 4.252487 2.786782 2.387824 1.391346 17 C 4.549318 3.789013 2.428912 2.784034 2.429030 18 C 3.185263 2.526722 1.406193 2.411630 2.790929 19 H 2.975381 2.759973 2.157707 3.395733 3.871726 20 H 5.259979 4.670777 3.411640 3.863845 3.402141 21 N 6.701840 5.708035 4.242450 3.718712 2.456710 22 O 7.475052 6.375726 4.947614 4.104629 2.722633 23 O 7.244940 6.392923 4.945197 4.696765 3.560858 24 H 5.856638 4.621826 3.416008 2.150356 1.080046 25 H 3.929373 2.663500 2.154582 1.083087 2.133061 26 H 2.065117 1.086298 2.146117 2.652046 4.008387 27 H 1.087116 2.057830 3.467855 4.502921 5.804912 28 H 2.772822 2.994394 2.848518 3.745619 4.427605 29 H 4.676899 5.272206 5.137614 6.081266 6.514350 30 H 7.491238 8.550182 8.813158 10.028420 10.593313 31 H 6.493755 7.697278 8.236129 9.490359 10.262357 32 H 6.493402 7.582686 7.936623 9.256348 9.900006 16 17 18 19 20 16 C 0.000000 17 C 1.393260 0.000000 18 C 2.392217 1.382217 0.000000 19 H 3.369641 2.128462 1.081027 0.000000 20 H 2.147515 1.080081 2.147728 2.462757 0.000000 21 N 1.455682 2.458335 3.721421 4.584680 2.665844 22 O 2.310079 3.562823 4.701281 5.651121 3.889306 23 O 2.309795 2.723215 4.104187 4.752322 2.412597 24 H 2.147480 3.403623 3.870883 4.951614 4.286949 25 H 3.369173 3.867044 3.394874 4.294739 4.946757 26 H 4.757247 4.521746 3.379889 3.719453 5.466455 27 H 6.234345 5.569045 4.199845 3.959601 6.286749 28 H 4.385815 3.690643 2.836692 2.810777 4.222645 29 H 6.104994 5.200276 4.649227 4.235562 5.258884 30 H 10.045112 8.861360 8.186594 7.344429 8.637725 31 H 9.916239 8.758172 7.847600 7.005023 8.726775 32 H 9.355016 8.077862 7.287506 6.329303 7.867248 21 22 23 24 25 21 N 0.000000 22 O 1.232193 0.000000 23 O 1.232152 2.170590 0.000000 24 H 2.666722 2.414380 3.890127 0.000000 25 H 4.587198 4.758939 5.651642 2.470149 0.000000 26 H 6.183530 6.700387 6.986834 4.706372 2.447295 27 H 7.684937 8.409484 8.265478 6.649927 4.505449 28 H 5.583721 6.406040 5.970435 5.320215 4.296124 29 H 7.003859 7.941821 7.017591 7.395686 6.720341 30 H 10.913924 11.995476 10.663132 11.572151 10.652970 31 H 10.970425 12.015624 10.896806 11.247077 9.979378 32 H 10.316396 11.447588 10.085836 10.935914 9.895164 26 27 28 29 30 26 H 0.000000 27 H 2.279669 0.000000 28 H 3.981957 3.737758 0.000000 29 H 6.301570 5.479176 2.456664 0.000000 30 H 9.514267 7.864933 6.481695 4.419992 0.000000 31 H 8.556593 6.663887 6.018307 4.445455 1.780591 32 H 8.511268 6.804644 6.024821 4.459949 1.780647 31 32 31 H 0.000000 32 H 1.787318 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.847118 -1.836092 -0.178493 2 8 0 -4.571570 -1.837117 0.466831 3 6 0 -3.748051 -0.771979 0.276208 4 6 0 -2.516465 -0.822990 0.941984 5 6 0 -1.605319 0.206143 0.806038 6 6 0 -1.884241 1.327542 0.004935 7 6 0 -3.135607 1.375755 -0.620129 8 6 0 -4.057934 0.340752 -0.507169 9 1 0 -5.005925 0.417753 -1.019859 10 1 0 -3.395391 2.241110 -1.219627 11 6 0 -0.974635 2.469273 -0.140878 12 6 0 0.370376 2.545449 -0.116550 13 6 0 1.389715 1.490191 -0.092266 14 6 0 2.617577 1.752415 0.540996 15 6 0 3.635274 0.815445 0.558888 16 6 0 3.437157 -0.400343 -0.087991 17 6 0 2.246667 -0.684098 -0.753868 18 6 0 1.234892 0.257616 -0.751180 19 1 0 0.317507 0.044009 -1.281647 20 1 0 2.127742 -1.625742 -1.269368 21 7 0 4.502583 -1.392223 -0.080955 22 8 0 5.552096 -1.117280 0.503193 23 8 0 4.308463 -2.460788 -0.662922 24 1 0 4.570739 1.017354 1.059526 25 1 0 2.768107 2.705963 1.032082 26 1 0 0.785574 3.549193 -0.128856 27 1 0 -1.486177 3.420055 -0.268002 28 1 0 -0.670344 0.149768 1.347694 29 1 0 -2.297648 -1.677004 1.571258 30 1 0 -6.322265 -2.770930 0.107663 31 1 0 -6.458035 -0.996312 0.160615 32 1 0 -5.737604 -1.798661 -1.264769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7624143 0.1569211 0.1355504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.0719394789 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.77D-07 NBFU= 590 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000073 -0.000019 0.000297 Ang= -0.04 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000753 0.000420 -0.000634 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18945507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2242 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2361 1831. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -859.996992490 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000109500 0.000008686 0.000089302 2 8 0.000198371 -0.000005870 -0.000001311 3 6 -0.000154685 -0.000004367 -0.000045015 4 6 0.000141873 0.000004624 0.000146548 5 6 -0.000060051 -0.000065262 -0.000009897 6 6 0.000113779 0.000056507 0.000132658 7 6 -0.000095735 0.000012269 -0.000120962 8 6 0.000050706 -0.000008401 0.000026396 9 1 -0.000001827 0.000004901 -0.000049035 10 1 0.000006056 -0.000007041 -0.000013304 11 6 -0.000062462 -0.000082046 -0.000029022 12 6 -0.000099116 -0.000054387 0.000078900 13 6 0.000086098 0.000078468 -0.000057656 14 6 -0.000040470 -0.000104446 0.000129690 15 6 0.000310491 0.000442328 -0.000363854 16 6 -0.000267545 -0.000083730 0.000159538 17 6 0.000242393 0.000360040 -0.000383732 18 6 -0.000150231 -0.000085309 0.000064944 19 1 -0.000017255 -0.000009453 -0.000032935 20 1 -0.000005248 0.000001054 0.000029053 21 7 0.000943571 0.000131937 -0.000646224 22 8 -0.001044309 -0.000847959 -0.000364164 23 8 -0.000020480 0.000239344 0.001366327 24 1 -0.000018587 -0.000021020 -0.000021327 25 1 0.000025142 0.000031392 0.000022972 26 1 0.000010487 0.000030520 0.000009196 27 1 0.000014575 0.000000232 -0.000003346 28 1 0.000018606 -0.000017748 0.000062699 29 1 -0.000013954 0.000000313 -0.000017698 30 1 0.000007760 0.000001570 -0.000125817 31 1 -0.000005416 -0.000017862 -0.000020307 32 1 -0.000003038 0.000010714 -0.000012615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366327 RMS 0.000258096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872064 RMS 0.000220368 Search for a local minimum. Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 DE= -4.46D-05 DEPred=-6.27D-05 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.2613D-01 1.0438D-01 Trust test= 7.11D-01 RLast= 3.48D-02 DXMaxT set to 1.04D-01 ITU= 1 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01145 0.01189 0.01403 0.01753 Eigenvalues --- 0.01804 0.01826 0.02009 0.02010 0.02065 Eigenvalues --- 0.02074 0.02132 0.02147 0.02154 0.02160 Eigenvalues --- 0.02171 0.02182 0.02185 0.02206 0.02223 Eigenvalues --- 0.02225 0.02233 0.02253 0.02262 0.02267 Eigenvalues --- 0.02790 0.10105 0.10692 0.11180 0.13793 Eigenvalues --- 0.15983 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16018 0.16092 0.20300 0.21993 0.21998 Eigenvalues --- 0.22026 0.22597 0.22951 0.23098 0.23993 Eigenvalues --- 0.24594 0.24930 0.24980 0.24998 0.25000 Eigenvalues --- 0.25027 0.29473 0.34360 0.34364 0.35095 Eigenvalues --- 0.35121 0.35199 0.35371 0.35447 0.35580 Eigenvalues --- 0.35662 0.35778 0.35839 0.35896 0.35931 Eigenvalues --- 0.35936 0.35976 0.38406 0.41047 0.41821 Eigenvalues --- 0.42321 0.42506 0.42576 0.45588 0.45811 Eigenvalues --- 0.45884 0.46454 0.46657 0.47644 0.48523 Eigenvalues --- 0.48655 0.53009 0.55842 0.84540 0.92298 RFO step: Lambda=-1.22670701D-05 EMin= 7.92013427D-03 Quartic linear search produced a step of -0.21656. Iteration 1 RMS(Cart)= 0.00418177 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70136 0.00007 -0.00111 0.00138 0.00027 2.70164 R2 2.05413 0.00003 0.00013 -0.00010 0.00003 2.05417 R3 2.06443 -0.00001 0.00020 -0.00024 -0.00004 2.06438 R4 2.06438 -0.00001 0.00020 -0.00024 -0.00004 2.06434 R5 2.56964 -0.00005 0.00013 -0.00022 -0.00009 2.56955 R6 2.64741 0.00014 0.00016 0.00001 0.00017 2.64759 R7 2.63742 0.00000 -0.00015 0.00017 0.00002 2.63744 R8 2.61014 -0.00004 -0.00010 0.00006 -0.00004 2.61010 R9 2.04685 0.00000 0.00003 -0.00003 -0.00000 2.04685 R10 2.65713 0.00000 0.00010 -0.00011 -0.00001 2.65712 R11 2.04470 0.00006 0.00007 0.00003 0.00009 2.04480 R12 2.64491 0.00012 -0.00010 0.00029 0.00019 2.64509 R13 2.77230 -0.00011 0.00030 -0.00054 -0.00025 2.77205 R14 2.62847 -0.00005 0.00010 -0.00021 -0.00010 2.62837 R15 2.04905 0.00001 0.00003 -0.00001 0.00002 2.04907 R16 2.04184 0.00005 0.00007 0.00002 0.00008 2.04192 R17 2.54619 -0.00006 -0.00028 0.00027 -0.00001 2.54618 R18 2.05435 0.00001 0.00001 0.00001 0.00002 2.05437 R19 2.77295 -0.00016 0.00037 -0.00072 -0.00035 2.77260 R20 2.05280 0.00002 0.00003 0.00000 0.00004 2.05284 R21 2.65735 -0.00003 -0.00023 0.00020 -0.00003 2.65732 R22 2.65732 0.00001 -0.00008 0.00008 -0.00001 2.65731 R23 2.61435 -0.00018 0.00004 -0.00028 -0.00024 2.61411 R24 2.04674 0.00004 0.00006 0.00002 0.00008 2.04682 R25 2.62926 0.00034 -0.00018 0.00071 0.00053 2.62979 R26 2.04099 -0.00003 0.00005 -0.00011 -0.00006 2.04093 R27 2.63288 0.00026 -0.00025 0.00068 0.00043 2.63331 R28 2.75084 0.00058 0.00321 -0.00264 0.00058 2.75142 R29 2.61201 -0.00017 0.00002 -0.00024 -0.00022 2.61179 R30 2.04106 -0.00001 0.00008 -0.00010 -0.00003 2.04103 R31 2.04284 0.00004 0.00003 0.00003 0.00006 2.04291 R32 2.32851 -0.00065 -0.00119 0.00091 -0.00028 2.32823 R33 2.32843 -0.00065 -0.00119 0.00091 -0.00028 2.32815 A1 1.84480 0.00019 0.00104 -0.00038 0.00066 1.84546 A2 1.93844 -0.00000 0.00052 -0.00065 -0.00012 1.93831 A3 1.93849 -0.00002 0.00049 -0.00068 -0.00019 1.93831 A4 1.91234 -0.00007 -0.00062 0.00051 -0.00012 1.91223 A5 1.91246 -0.00006 -0.00061 0.00050 -0.00011 1.91235 A6 1.91600 -0.00004 -0.00080 0.00069 -0.00011 1.91589 A7 2.06752 0.00007 0.00031 -0.00017 0.00014 2.06767 A8 2.02335 0.00011 0.00018 0.00008 0.00026 2.02361 A9 2.17576 -0.00009 -0.00027 0.00009 -0.00018 2.17558 A10 2.08399 -0.00002 0.00009 -0.00017 -0.00008 2.08391 A11 2.10135 0.00004 -0.00001 0.00014 0.00013 2.10148 A12 2.07419 -0.00004 -0.00031 0.00018 -0.00013 2.07406 A13 2.10759 0.00000 0.00032 -0.00032 -0.00000 2.10759 A14 2.11700 -0.00004 -0.00009 0.00001 -0.00008 2.11692 A15 2.07365 0.00004 0.00028 -0.00018 0.00010 2.07375 A16 2.09229 -0.00000 -0.00018 0.00017 -0.00001 2.09227 A17 2.04797 0.00000 0.00010 -0.00011 -0.00002 2.04795 A18 2.15834 -0.00006 -0.00038 0.00035 -0.00003 2.15831 A19 2.07505 0.00005 0.00029 -0.00021 0.00009 2.07514 A20 2.13053 0.00003 0.00000 0.00009 0.00009 2.13062 A21 2.08130 -0.00001 0.00007 -0.00009 -0.00003 2.08127 A22 2.07132 -0.00002 -0.00007 0.00001 -0.00006 2.07126 A23 2.08474 -0.00001 -0.00008 0.00006 -0.00002 2.08472 A24 2.11525 0.00000 0.00003 -0.00004 -0.00001 2.11524 A25 2.08314 0.00001 0.00005 -0.00001 0.00003 2.08318 A26 2.29314 -0.00009 -0.00034 0.00025 -0.00010 2.29304 A27 1.98289 0.00005 0.00012 -0.00003 0.00009 1.98297 A28 2.00687 0.00004 0.00023 -0.00022 0.00001 2.00688 A29 2.28244 -0.00009 -0.00020 0.00009 -0.00011 2.28233 A30 2.01925 0.00003 0.00022 -0.00023 -0.00002 2.01924 A31 1.98141 0.00005 -0.00001 0.00014 0.00013 1.98154 A32 2.07135 0.00000 -0.00002 0.00007 0.00005 2.07140 A33 2.14852 -0.00002 -0.00030 0.00040 0.00010 2.14862 A34 2.06077 0.00002 0.00032 -0.00045 -0.00012 2.06065 A35 2.11982 -0.00001 -0.00019 0.00018 -0.00001 2.11980 A36 2.08256 0.00001 0.00019 -0.00018 0.00001 2.08257 A37 2.08078 -0.00001 0.00000 0.00000 0.00000 2.08078 A38 2.07265 0.00018 -0.00014 0.00077 0.00063 2.07328 A39 2.11359 -0.00006 0.00037 -0.00058 -0.00021 2.11338 A40 2.09694 -0.00012 -0.00024 -0.00019 -0.00042 2.09651 A41 2.11980 -0.00037 0.00035 -0.00145 -0.00110 2.11870 A42 2.08167 0.00022 -0.00012 0.00076 0.00064 2.08231 A43 2.08165 0.00015 -0.00023 0.00069 0.00047 2.08212 A44 2.07805 0.00017 -0.00017 0.00079 0.00062 2.07867 A45 2.09410 -0.00011 -0.00021 -0.00021 -0.00042 2.09368 A46 2.11100 -0.00006 0.00038 -0.00058 -0.00020 2.11080 A47 2.11473 0.00001 -0.00016 0.00017 0.00000 2.11473 A48 2.09044 0.00001 0.00007 -0.00004 0.00003 2.09047 A49 2.07786 -0.00001 0.00009 -0.00013 -0.00004 2.07782 A50 2.06423 0.00095 0.00082 0.00165 0.00247 2.06670 A51 2.06386 0.00092 0.00080 0.00160 0.00239 2.06626 A52 2.15509 -0.00187 -0.00162 -0.00324 -0.00486 2.15023 D1 3.13679 -0.00000 -0.00007 0.00008 0.00002 3.13681 D2 -1.07370 0.00003 0.00009 0.00012 0.00021 -1.07349 D3 1.06392 -0.00003 -0.00022 0.00008 -0.00014 1.06378 D4 3.13263 -0.00000 0.00010 -0.00014 -0.00004 3.13259 D5 0.00503 -0.00000 0.00013 -0.00024 -0.00011 0.00492 D6 3.13402 0.00000 0.00015 -0.00013 0.00003 3.13404 D7 -0.01854 0.00001 0.00018 -0.00006 0.00012 -0.01842 D8 -0.02078 0.00000 0.00012 -0.00003 0.00009 -0.02069 D9 3.10984 0.00001 0.00015 0.00003 0.00019 3.11003 D10 3.13414 -0.00000 -0.00012 0.00010 -0.00002 3.13412 D11 0.00355 0.00000 -0.00007 0.00009 0.00002 0.00357 D12 0.00699 -0.00000 -0.00009 -0.00000 -0.00009 0.00690 D13 -3.12360 -0.00000 -0.00004 -0.00001 -0.00006 -3.12366 D14 0.00229 0.00001 -0.00002 0.00020 0.00018 0.00247 D15 3.12015 0.00001 0.00013 0.00016 0.00029 3.12043 D16 -3.12812 0.00000 -0.00005 0.00013 0.00008 -3.12804 D17 -0.01026 0.00001 0.00010 0.00009 0.00019 -0.01007 D18 0.02900 -0.00002 -0.00010 -0.00033 -0.00044 0.02857 D19 3.10478 0.00001 0.00012 0.00019 0.00031 3.10509 D20 -3.08860 -0.00002 -0.00026 -0.00029 -0.00055 -3.08915 D21 -0.01283 0.00001 -0.00004 0.00023 0.00020 -0.01263 D22 -0.04332 0.00001 0.00013 0.00030 0.00044 -0.04289 D23 3.10804 0.00001 0.00017 0.00020 0.00037 3.10841 D24 -3.12235 -0.00001 -0.00005 -0.00021 -0.00027 -3.12262 D25 0.02901 -0.00001 -0.00001 -0.00032 -0.00033 0.02868 D26 0.55809 -0.00007 0.00195 -0.00547 -0.00353 0.55457 D27 -2.55575 -0.00007 0.00171 -0.00501 -0.00330 -2.55905 D28 -2.65028 -0.00005 0.00216 -0.00494 -0.00278 -2.65305 D29 0.51907 -0.00004 0.00192 -0.00448 -0.00255 0.51651 D30 0.02587 -0.00001 -0.00004 -0.00014 -0.00018 0.02568 D31 -3.12653 -0.00001 -0.00009 -0.00013 -0.00022 -3.12674 D32 -3.12544 -0.00000 -0.00008 -0.00004 -0.00012 -3.12556 D33 0.00535 -0.00000 -0.00013 -0.00003 -0.00015 0.00520 D34 0.14268 -0.00005 -0.00121 0.00031 -0.00090 0.14178 D35 -3.01389 -0.00004 -0.00066 0.00002 -0.00064 -3.01453 D36 -3.02697 -0.00006 -0.00097 -0.00015 -0.00112 -3.02809 D37 0.09965 -0.00004 -0.00042 -0.00044 -0.00086 0.09878 D38 -2.62257 -0.00005 0.00214 -0.00515 -0.00301 -2.62557 D39 0.59721 -0.00006 0.00206 -0.00553 -0.00347 0.59374 D40 0.53375 -0.00006 0.00160 -0.00486 -0.00326 0.53049 D41 -2.52966 -0.00008 0.00152 -0.00524 -0.00372 -2.53338 D42 -3.10334 -0.00000 0.00014 -0.00016 -0.00002 -3.10336 D43 0.04619 -0.00000 0.00012 -0.00025 -0.00013 0.04606 D44 -0.03596 0.00001 0.00019 0.00023 0.00043 -0.03554 D45 3.11356 0.00001 0.00018 0.00014 0.00032 3.11388 D46 3.08843 0.00000 -0.00004 0.00012 0.00008 3.08851 D47 -0.03383 0.00000 -0.00008 0.00019 0.00010 -0.03373 D48 0.02457 -0.00001 -0.00011 -0.00027 -0.00038 0.02419 D49 -3.09768 -0.00001 -0.00015 -0.00021 -0.00036 -3.09805 D50 0.02052 -0.00000 -0.00009 -0.00009 -0.00017 0.02035 D51 -3.12567 -0.00001 -0.00020 0.00003 -0.00017 -3.12584 D52 -3.12899 0.00000 -0.00007 0.00001 -0.00007 -3.12906 D53 0.00800 -0.00000 -0.00019 0.00012 -0.00006 0.00794 D54 0.00710 -0.00002 -0.00011 -0.00003 -0.00014 0.00696 D55 3.13718 -0.00001 -0.00011 0.00016 0.00005 3.13723 D56 -3.12994 -0.00001 0.00001 -0.00015 -0.00014 -3.13008 D57 0.00014 -0.00000 0.00001 0.00004 0.00005 0.00018 D58 -0.01809 0.00002 0.00018 -0.00001 0.00017 -0.01791 D59 3.11460 0.00001 0.00023 -0.00004 0.00020 3.11479 D60 3.13502 0.00001 0.00018 -0.00020 -0.00002 3.13500 D61 -0.01548 0.00000 0.00023 -0.00022 0.00001 -0.01547 D62 -0.00001 0.00024 -0.00012 0.00167 0.00155 0.00153 D63 -3.13793 -0.00025 -0.00018 -0.00178 -0.00196 -3.13989 D64 3.13032 0.00025 -0.00012 0.00184 0.00172 3.13204 D65 -0.00760 -0.00024 -0.00018 -0.00161 -0.00178 -0.00938 D66 0.00170 -0.00000 -0.00007 0.00017 0.00010 0.00180 D67 3.12409 -0.00000 -0.00003 0.00011 0.00008 3.12417 D68 -3.13090 0.00000 -0.00012 0.00019 0.00008 -3.13082 D69 -0.00851 0.00000 -0.00007 0.00013 0.00006 -0.00845 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.018924 0.001800 NO RMS Displacement 0.004182 0.001200 NO Predicted change in Energy=-9.852121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006227 0.014126 -0.020454 2 8 0 -0.001311 -0.002195 1.409077 3 6 0 1.190562 -0.003229 2.063560 4 6 0 1.121444 -0.008197 3.462887 5 6 0 2.276713 -0.018620 4.219833 6 6 0 3.546074 -0.021543 3.615026 7 6 0 3.592001 0.022041 2.216735 8 6 0 2.438699 0.016253 1.439312 9 1 0 2.525614 0.037134 0.362479 10 1 0 4.554842 0.052467 1.718980 11 6 0 4.805122 0.012094 4.367010 12 6 0 5.134317 -0.484340 5.575572 13 6 0 4.390670 -1.362947 6.485355 14 6 0 4.615568 -1.247939 7.868673 15 6 0 3.979485 -2.077295 8.774850 16 6 0 3.118416 -3.059437 8.294668 17 6 0 2.895253 -3.224644 6.929123 18 6 0 3.528356 -2.379420 6.037509 19 1 0 3.367465 -2.518624 4.977592 20 1 0 2.241362 -4.010481 6.580652 21 7 0 2.447220 -3.942137 9.238190 22 8 0 2.664197 -3.788236 10.441174 23 8 0 1.690014 -4.806785 8.794503 24 1 0 4.145588 -1.974280 9.837031 25 1 0 5.296250 -0.488792 8.234103 26 1 0 6.116494 -0.206417 5.947284 27 1 0 5.599868 0.555063 3.861628 28 1 0 2.193634 -0.002198 5.298575 29 1 0 0.148122 0.006593 3.937892 30 1 0 -1.038422 0.006917 -0.320891 31 1 0 0.489808 0.917113 -0.400134 32 1 0 0.508104 -0.869893 -0.420423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429644 0.000000 3 C 2.397095 1.359746 0.000000 4 C 3.657577 2.340673 1.401042 0.000000 5 C 4.810012 3.618013 2.414431 1.381203 0.000000 6 C 5.074299 4.177383 2.820607 2.429435 1.406086 7 C 4.226447 3.683042 2.406453 2.767212 2.396673 8 C 2.836872 2.440267 1.395675 2.414666 2.785454 9 H 2.548426 2.735373 2.162792 3.403862 3.865779 10 H 4.870010 4.567008 3.382340 3.851378 3.383666 11 C 6.502249 5.643702 4.286160 3.793064 2.532875 12 C 7.606660 6.630748 5.302726 4.559967 3.197002 13 C 7.965251 6.849069 5.625105 4.653870 3.377665 14 C 9.223728 8.037029 6.854146 5.758196 4.505053 15 C 9.875130 8.625972 7.557861 6.377030 5.280696 16 C 9.395412 8.154188 7.203037 6.053434 5.153572 17 C 8.193456 7.017490 6.079243 5.050418 4.242810 18 C 7.404956 6.287458 5.186891 4.247894 3.231707 19 H 6.534004 5.515013 4.422410 3.693398 2.830894 20 H 8.047850 6.916728 6.129141 5.195474 4.637852 21 N 10.360162 9.100190 8.280670 7.112502 6.372359 22 O 11.444144 10.149769 9.310333 8.084879 7.284589 23 O 10.187237 8.971577 8.284275 7.195544 6.648184 24 H 10.874653 9.597724 8.546583 7.323977 6.234598 25 H 9.817076 8.653433 7.427520 6.358025 5.045099 26 H 8.543881 7.620011 6.276098 5.582298 4.214650 27 H 6.830226 6.139931 4.794447 4.531284 3.391280 28 H 5.751269 4.466092 3.386958 2.125883 1.082061 29 H 3.960896 2.533242 2.144738 1.083146 2.147330 30 H 1.087017 2.017045 3.264058 4.356860 5.622184 31 H 1.092425 2.087958 2.721740 4.022200 5.041103 32 H 1.092403 2.087936 2.717909 4.024774 5.038316 6 7 8 9 10 6 C 0.000000 7 C 1.399724 0.000000 8 C 2.441606 1.390873 0.000000 9 H 3.409376 2.139083 1.080537 0.000000 10 H 2.148972 1.084319 2.134851 2.440922 0.000000 11 C 1.466906 2.468895 3.764490 4.607934 2.660137 12 C 2.565236 3.730542 4.962418 5.852658 3.936655 13 C 3.278948 4.558199 5.583452 6.551967 4.974805 14 C 4.554271 5.882597 6.904609 7.896979 6.285974 15 C 5.571153 6.896827 7.782485 8.795029 7.392714 16 C 5.595600 6.830890 7.544387 8.535794 7.415318 17 C 4.654746 5.764809 6.391391 7.341433 6.374895 18 C 3.380580 4.513245 5.298114 6.249095 5.061367 19 H 2.850246 3.758687 4.450576 5.342273 4.317282 20 H 5.138953 6.093376 6.533521 7.424935 6.745042 21 N 6.942514 8.144081 8.745937 9.727229 8.771399 22 O 7.846144 9.111555 9.775403 10.781130 9.716080 23 O 7.291809 8.378672 8.827291 9.760165 9.048900 24 H 6.548736 7.896877 8.797577 9.820246 8.377227 25 H 4.961583 6.274881 7.388494 8.361548 6.579474 26 H 3.475725 4.510238 5.822162 6.644079 4.514901 27 H 2.147407 2.649776 4.018821 4.686505 2.436313 28 H 2.159585 3.384340 3.867080 4.947404 4.288566 29 H 3.413372 3.850055 3.389651 4.293830 4.934051 30 H 6.042339 5.280208 3.897278 3.629085 5.953802 31 H 5.132577 4.156051 2.827240 2.345303 4.665057 32 H 5.121895 4.154585 2.823308 2.346482 4.669463 11 12 13 14 15 11 C 0.000000 12 C 1.347382 0.000000 13 C 2.559277 1.467197 0.000000 14 C 3.726294 2.471942 1.406192 0.000000 15 C 4.947351 3.755865 2.433342 1.383325 0.000000 16 C 5.263628 4.253054 2.787529 2.388401 1.391624 17 C 4.548461 3.788770 2.428810 2.783811 2.428720 18 C 3.184343 2.526624 1.406189 2.411523 2.790669 19 H 2.973921 2.760011 2.157751 3.395696 3.871500 20 H 5.258725 4.670444 3.411457 3.863611 3.401880 21 N 6.702540 5.708907 4.243502 3.719678 2.457672 22 O 7.478071 6.378974 4.950883 4.108372 2.726525 23 O 7.247634 6.395958 4.948305 4.699086 3.562608 24 H 5.856774 4.621422 3.415776 2.150089 1.080014 25 H 3.930204 2.663462 2.154610 1.083131 2.132984 26 H 2.065117 1.086316 2.146055 2.651280 4.007758 27 H 1.087128 2.057838 3.467689 4.502896 5.804714 28 H 2.772705 2.992792 2.843775 3.744735 4.424904 29 H 4.676732 5.271162 5.134630 6.081362 6.512917 30 H 7.491559 8.550574 8.813431 10.030515 10.595086 31 H 6.493585 7.697051 8.235615 9.491181 10.262780 32 H 6.493210 7.583037 7.937707 9.258688 9.902593 16 17 18 19 20 16 C 0.000000 17 C 1.393488 0.000000 18 C 2.392747 1.382100 0.000000 19 H 3.370089 2.128362 1.081059 0.000000 20 H 2.147454 1.080067 2.147491 2.462427 0.000000 21 N 1.455986 2.459129 3.722270 4.585404 2.666375 22 O 2.311915 3.564481 4.703594 5.653073 3.889963 23 O 2.311578 2.726796 4.107629 4.755874 2.416449 24 H 2.147448 3.403333 3.870592 4.951357 4.286746 25 H 3.369695 3.866866 3.394842 4.294799 4.946568 26 H 4.757984 4.522179 3.380613 3.720721 5.467057 27 H 6.234906 5.568721 4.199620 3.959362 6.286242 28 H 4.379326 3.679010 2.824658 2.795230 4.208601 29 H 6.099564 5.189902 4.639766 4.221595 5.244303 30 H 10.045381 8.858865 8.184089 7.339218 8.632946 31 H 9.915750 8.755474 7.844944 7.000366 8.722413 32 H 9.357384 8.078314 7.287351 6.327150 7.866545 21 22 23 24 25 21 N 0.000000 22 O 1.232045 0.000000 23 O 1.232005 2.167486 0.000000 24 H 2.667494 2.418666 3.890988 0.000000 25 H 4.588110 4.762898 5.653676 2.469833 0.000000 26 H 6.184597 6.703942 6.990263 4.705310 2.445829 27 H 7.685792 8.412659 8.268593 6.649657 4.505591 28 H 5.577453 6.403267 5.963153 5.319475 4.298875 29 H 6.997962 7.938768 7.009473 7.396177 6.723545 30 H 10.914245 11.997275 10.663325 11.575080 10.656534 31 H 10.970007 12.016748 10.897011 11.248307 9.981408 32 H 10.319285 11.451627 10.090139 10.939210 9.898101 26 27 28 29 30 26 H 0.000000 27 H 2.279630 0.000000 28 H 3.981377 3.738688 0.000000 29 H 6.301150 5.479796 2.456757 0.000000 30 H 9.514639 7.865165 6.482644 4.420987 0.000000 31 H 8.556379 6.663813 6.018591 4.445702 1.780512 32 H 8.511283 6.803861 6.025019 4.460126 1.780575 31 32 31 H 0.000000 32 H 1.787215 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.847508 -1.836079 -0.177604 2 8 0 -4.570095 -1.838889 0.464340 3 6 0 -3.747170 -0.773135 0.274940 4 6 0 -2.513684 -0.825834 0.937249 5 6 0 -1.603099 0.203870 0.802098 6 6 0 -1.884537 1.327761 0.005393 7 6 0 -3.137569 1.377411 -0.616437 8 6 0 -4.059350 0.341912 -0.504242 9 1 0 -5.008749 0.420258 -1.014207 10 1 0 -3.399106 2.244467 -1.212725 11 6 0 -0.975494 2.469880 -0.139587 12 6 0 0.369498 2.546418 -0.115592 13 6 0 1.388884 1.491454 -0.091652 14 6 0 2.618247 1.755012 0.538092 15 6 0 3.635935 0.818209 0.555382 16 6 0 3.436991 -0.399462 -0.088293 17 6 0 2.244332 -0.684198 -0.750334 18 6 0 1.232513 0.257296 -0.747220 19 1 0 0.313759 0.042263 -1.274799 20 1 0 2.124018 -1.626982 -1.263392 21 7 0 4.502668 -1.391524 -0.081808 22 8 0 5.554031 -1.118734 0.499705 23 8 0 4.309052 -2.462931 -0.658379 24 1 0 4.572559 1.021417 1.053249 25 1 0 2.769968 2.709625 1.026833 26 1 0 0.784406 3.550304 -0.127671 27 1 0 -1.487363 3.420671 -0.265411 28 1 0 -0.666490 0.145942 1.340860 29 1 0 -2.293004 -1.681808 1.563200 30 1 0 -6.322319 -2.771718 0.106546 31 1 0 -6.457460 -0.997327 0.165682 32 1 0 -5.740730 -1.795094 -1.264004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7624498 0.1569528 0.1355147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1274.0889534192 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.75D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000067 -0.000054 Ang= -0.01 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. Inv3: Mode=1 IEnd= 18945507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1871 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2162 2068. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -859.997002103 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000028572 0.000000812 0.000122445 2 8 0.000104419 -0.000000670 -0.000035350 3 6 -0.000104150 -0.000004870 -0.000065044 4 6 0.000084775 0.000005634 0.000111777 5 6 -0.000111439 0.000017088 -0.000046086 6 6 0.000104383 0.000046232 0.000067760 7 6 -0.000041204 0.000027731 -0.000054001 8 6 0.000033193 -0.000006663 0.000004046 9 1 0.000000509 0.000000807 -0.000015732 10 1 0.000005102 -0.000001579 -0.000003283 11 6 -0.000069399 -0.000040281 -0.000094973 12 6 -0.000045134 -0.000035963 0.000135604 13 6 0.000087317 0.000045324 -0.000069427 14 6 -0.000014744 -0.000081119 0.000086957 15 6 0.000107593 0.000151974 -0.000113708 16 6 -0.000096042 -0.000074947 0.000100729 17 6 0.000094054 0.000120584 -0.000154306 18 6 -0.000095620 -0.000137911 0.000085617 19 1 -0.000005824 -0.000039641 0.000028256 20 1 -0.000032087 -0.000036323 0.000010357 21 7 0.000023197 -0.000148959 0.000076050 22 8 -0.000057776 0.000008249 -0.000203653 23 8 0.000096999 0.000175446 0.000071050 24 1 -0.000008482 -0.000014968 0.000042070 25 1 0.000004441 0.000003102 0.000019309 26 1 -0.000016258 0.000034466 0.000015715 27 1 0.000009406 -0.000030837 -0.000015412 28 1 -0.000010635 0.000020964 -0.000013046 29 1 -0.000015570 0.000000218 -0.000011857 30 1 0.000003392 0.000000580 -0.000041274 31 1 -0.000003052 -0.000004807 -0.000021108 32 1 -0.000002791 0.000000328 -0.000019481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203653 RMS 0.000068921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293361 RMS 0.000059430 Search for a local minimum. Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -9.61D-06 DEPred=-9.85D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.7554D-01 3.5729D-02 Trust test= 9.76D-01 RLast= 1.19D-02 DXMaxT set to 1.04D-01 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00792 0.01150 0.01201 0.01403 0.01760 Eigenvalues --- 0.01814 0.01838 0.02008 0.02013 0.02067 Eigenvalues --- 0.02078 0.02132 0.02147 0.02154 0.02160 Eigenvalues --- 0.02172 0.02183 0.02185 0.02205 0.02223 Eigenvalues --- 0.02225 0.02233 0.02253 0.02262 0.02267 Eigenvalues --- 0.02915 0.10105 0.10688 0.11129 0.13785 Eigenvalues --- 0.15915 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16018 0.16076 0.18547 0.21994 0.21998 Eigenvalues --- 0.22015 0.22932 0.22953 0.23398 0.23995 Eigenvalues --- 0.24529 0.24928 0.24992 0.24998 0.25000 Eigenvalues --- 0.25022 0.31729 0.34330 0.34363 0.35092 Eigenvalues --- 0.35120 0.35199 0.35440 0.35455 0.35565 Eigenvalues --- 0.35664 0.35783 0.35838 0.35882 0.35907 Eigenvalues --- 0.35934 0.35969 0.39015 0.41225 0.41841 Eigenvalues --- 0.42324 0.42559 0.44257 0.45659 0.45781 Eigenvalues --- 0.45863 0.46119 0.46634 0.47620 0.48473 Eigenvalues --- 0.48788 0.52967 0.56395 0.82973 0.92298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.43052803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00010 -0.00010 Iteration 1 RMS(Cart)= 0.00510446 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 -0.00004 0.00000 0.00021 0.00021 2.70184 R2 2.05417 0.00001 0.00000 0.00000 0.00000 2.05417 R3 2.06438 0.00000 -0.00000 -0.00005 -0.00005 2.06433 R4 2.06434 0.00001 -0.00000 -0.00005 -0.00005 2.06430 R5 2.56955 -0.00007 -0.00000 -0.00015 -0.00015 2.56940 R6 2.64759 0.00007 0.00000 0.00018 0.00018 2.64777 R7 2.63744 0.00000 0.00000 0.00004 0.00004 2.63749 R8 2.61010 -0.00005 -0.00000 -0.00007 -0.00007 2.61003 R9 2.04685 0.00001 -0.00000 0.00003 0.00003 2.04688 R10 2.65712 0.00006 -0.00000 0.00013 0.00013 2.65725 R11 2.04480 -0.00001 0.00000 -0.00001 -0.00001 2.04479 R12 2.64509 0.00006 0.00000 0.00021 0.00021 2.64530 R13 2.77205 -0.00001 -0.00000 -0.00013 -0.00013 2.77192 R14 2.62837 -0.00003 -0.00000 -0.00009 -0.00009 2.62828 R15 2.04907 0.00001 0.00000 0.00001 0.00001 2.04908 R16 2.04192 0.00002 0.00000 0.00004 0.00004 2.04196 R17 2.54618 0.00014 -0.00000 0.00028 0.00028 2.54646 R18 2.05437 -0.00000 0.00000 -0.00001 -0.00001 2.05437 R19 2.77260 -0.00004 -0.00000 -0.00026 -0.00026 2.77234 R20 2.05284 -0.00000 0.00000 -0.00000 -0.00000 2.05284 R21 2.65732 0.00004 -0.00000 0.00016 0.00016 2.65747 R22 2.65731 0.00010 -0.00000 0.00025 0.00025 2.65757 R23 2.61411 -0.00013 -0.00000 -0.00036 -0.00036 2.61374 R24 2.04682 0.00001 0.00000 0.00002 0.00002 2.04684 R25 2.62979 0.00005 0.00000 0.00025 0.00025 2.63004 R26 2.04093 0.00004 -0.00000 0.00008 0.00008 2.04102 R27 2.63331 0.00004 0.00000 0.00021 0.00021 2.63352 R28 2.75142 -0.00009 0.00000 -0.00077 -0.00077 2.75064 R29 2.61179 -0.00014 -0.00000 -0.00037 -0.00037 2.61142 R30 2.04103 0.00004 -0.00000 0.00010 0.00010 2.04113 R31 2.04291 -0.00002 0.00000 -0.00005 -0.00005 2.04285 R32 2.32823 -0.00021 -0.00000 -0.00007 -0.00007 2.32816 R33 2.32815 -0.00021 -0.00000 -0.00006 -0.00006 2.32809 A1 1.84546 0.00006 0.00000 0.00035 0.00035 1.84580 A2 1.93831 0.00002 -0.00000 -0.00001 -0.00001 1.93830 A3 1.93831 0.00001 -0.00000 -0.00004 -0.00004 1.93827 A4 1.91223 -0.00003 -0.00000 -0.00011 -0.00011 1.91212 A5 1.91235 -0.00003 -0.00000 -0.00010 -0.00010 1.91225 A6 1.91589 -0.00002 -0.00000 -0.00008 -0.00008 1.91581 A7 2.06767 0.00003 0.00000 0.00010 0.00010 2.06776 A8 2.02361 0.00003 0.00000 0.00018 0.00018 2.02379 A9 2.17558 -0.00002 -0.00000 -0.00012 -0.00012 2.17546 A10 2.08391 -0.00001 -0.00000 -0.00006 -0.00006 2.08385 A11 2.10148 0.00002 0.00000 0.00009 0.00009 2.10158 A12 2.07406 -0.00003 -0.00000 -0.00008 -0.00008 2.07398 A13 2.10759 0.00001 -0.00000 -0.00001 -0.00001 2.10758 A14 2.11692 0.00000 -0.00000 -0.00000 -0.00000 2.11692 A15 2.07375 -0.00001 0.00000 -0.00011 -0.00011 2.07364 A16 2.09227 0.00001 -0.00000 0.00011 0.00011 2.09238 A17 2.04795 -0.00004 -0.00000 -0.00016 -0.00016 2.04779 A18 2.15831 0.00013 -0.00000 0.00049 0.00049 2.15880 A19 2.07514 -0.00009 0.00000 -0.00038 -0.00038 2.07476 A20 2.13062 0.00003 0.00000 0.00015 0.00015 2.13077 A21 2.08127 -0.00002 -0.00000 -0.00007 -0.00007 2.08120 A22 2.07126 -0.00002 -0.00000 -0.00008 -0.00008 2.07118 A23 2.08472 -0.00001 -0.00000 -0.00004 -0.00004 2.08467 A24 2.11524 0.00000 -0.00000 0.00002 0.00002 2.11526 A25 2.08318 0.00000 0.00000 0.00002 0.00002 2.08320 A26 2.29304 0.00029 -0.00000 0.00123 0.00123 2.29427 A27 1.98297 -0.00015 0.00000 -0.00060 -0.00060 1.98237 A28 2.00688 -0.00015 0.00000 -0.00064 -0.00064 2.00624 A29 2.28233 0.00028 -0.00000 0.00113 0.00113 2.28347 A30 2.01924 -0.00014 -0.00000 -0.00060 -0.00060 2.01864 A31 1.98154 -0.00014 0.00000 -0.00054 -0.00054 1.98100 A32 2.07140 -0.00012 0.00000 -0.00049 -0.00049 2.07091 A33 2.14862 0.00013 0.00000 0.00051 0.00051 2.14913 A34 2.06065 -0.00002 -0.00000 -0.00009 -0.00009 2.06056 A35 2.11980 0.00001 -0.00000 0.00004 0.00004 2.11984 A36 2.08257 0.00001 0.00000 0.00011 0.00011 2.08268 A37 2.08078 -0.00002 0.00000 -0.00014 -0.00014 2.08064 A38 2.07328 0.00000 0.00000 0.00011 0.00011 2.07339 A39 2.11338 0.00002 -0.00000 -0.00001 -0.00001 2.11337 A40 2.09651 -0.00003 -0.00000 -0.00010 -0.00010 2.09642 A41 2.11870 -0.00000 -0.00000 -0.00020 -0.00020 2.11850 A42 2.08231 0.00001 0.00000 0.00013 0.00013 2.08244 A43 2.08212 -0.00000 0.00000 0.00007 0.00007 2.08219 A44 2.07867 0.00001 0.00000 0.00012 0.00012 2.07879 A45 2.09368 -0.00003 -0.00000 -0.00010 -0.00010 2.09358 A46 2.11080 0.00002 -0.00000 -0.00002 -0.00002 2.11078 A47 2.11473 -0.00000 0.00000 0.00001 0.00001 2.11475 A48 2.09047 0.00004 0.00000 0.00028 0.00028 2.09075 A49 2.07782 -0.00004 -0.00000 -0.00030 -0.00030 2.07752 A50 2.06670 -0.00001 0.00000 0.00036 0.00036 2.06706 A51 2.06626 -0.00000 0.00000 0.00037 0.00037 2.06663 A52 2.15023 0.00001 -0.00000 -0.00073 -0.00073 2.14949 D1 3.13681 0.00000 0.00000 0.00004 0.00004 3.13686 D2 -1.07349 0.00001 0.00000 0.00011 0.00011 -1.07338 D3 1.06378 -0.00000 -0.00000 -0.00002 -0.00002 1.06376 D4 3.13259 -0.00000 -0.00000 -0.00017 -0.00017 3.13242 D5 0.00492 0.00000 -0.00000 0.00005 0.00005 0.00497 D6 3.13404 0.00000 0.00000 -0.00003 -0.00003 3.13402 D7 -0.01842 -0.00000 0.00000 -0.00008 -0.00008 -0.01850 D8 -0.02069 -0.00000 0.00000 -0.00024 -0.00024 -0.02093 D9 3.11003 -0.00001 0.00000 -0.00029 -0.00029 3.10973 D10 3.13412 -0.00000 -0.00000 -0.00010 -0.00010 3.13402 D11 0.00357 0.00000 0.00000 0.00005 0.00005 0.00362 D12 0.00690 0.00000 -0.00000 0.00013 0.00013 0.00702 D13 -3.12366 0.00001 -0.00000 0.00028 0.00028 -3.12338 D14 0.00247 -0.00000 0.00000 -0.00007 -0.00007 0.00240 D15 3.12043 -0.00001 0.00000 -0.00040 -0.00040 3.12004 D16 -3.12804 -0.00000 0.00000 -0.00001 -0.00001 -3.12805 D17 -0.01007 -0.00001 0.00000 -0.00034 -0.00034 -0.01042 D18 0.02857 0.00001 -0.00000 0.00046 0.00046 0.02903 D19 3.10509 -0.00001 0.00000 -0.00045 -0.00046 3.10463 D20 -3.08915 0.00002 -0.00000 0.00080 0.00080 -3.08835 D21 -0.01263 -0.00000 0.00000 -0.00012 -0.00012 -0.01275 D22 -0.04289 -0.00001 0.00000 -0.00058 -0.00058 -0.04347 D23 3.10841 -0.00001 0.00000 -0.00041 -0.00041 3.10800 D24 -3.12262 0.00000 -0.00000 0.00026 0.00026 -3.12236 D25 0.02868 0.00001 -0.00000 0.00043 0.00042 0.02911 D26 0.55457 0.00003 -0.00000 0.00051 0.00051 0.55508 D27 -2.55905 0.00003 -0.00000 0.00102 0.00102 -2.55803 D28 -2.65305 0.00000 -0.00000 -0.00041 -0.00041 -2.65346 D29 0.51651 0.00001 -0.00000 0.00010 0.00010 0.51662 D30 0.02568 0.00001 -0.00000 0.00029 0.00029 0.02598 D31 -3.12674 0.00000 -0.00000 0.00014 0.00014 -3.12660 D32 -3.12556 0.00000 -0.00000 0.00013 0.00013 -3.12544 D33 0.00520 -0.00000 -0.00000 -0.00002 -0.00002 0.00517 D34 0.14178 0.00007 -0.00000 0.00235 0.00235 0.14413 D35 -3.01453 0.00006 -0.00000 0.00196 0.00196 -3.01257 D36 -3.02809 0.00006 -0.00000 0.00184 0.00184 -3.02625 D37 0.09878 0.00005 -0.00000 0.00145 0.00145 0.10023 D38 -2.62557 -0.00001 -0.00000 -0.00103 -0.00103 -2.62660 D39 0.59374 0.00002 -0.00000 0.00007 0.00007 0.59381 D40 0.53049 0.00000 -0.00000 -0.00064 -0.00064 0.52984 D41 -2.53338 0.00003 -0.00000 0.00045 0.00045 -2.53293 D42 -3.10336 0.00000 -0.00000 0.00048 0.00048 -3.10287 D43 0.04606 0.00001 -0.00000 0.00060 0.00060 0.04666 D44 -0.03554 -0.00001 0.00000 -0.00053 -0.00053 -0.03607 D45 3.11388 -0.00001 0.00000 -0.00041 -0.00041 3.11347 D46 3.08851 -0.00002 0.00000 -0.00068 -0.00068 3.08783 D47 -0.03373 -0.00001 0.00000 -0.00026 -0.00027 -0.03399 D48 0.02419 0.00001 -0.00000 0.00043 0.00043 0.02461 D49 -3.09805 0.00002 -0.00000 0.00084 0.00084 -3.09720 D50 0.02035 0.00001 -0.00000 0.00028 0.00028 0.02062 D51 -3.12584 0.00000 -0.00000 0.00015 0.00015 -3.12569 D52 -3.12906 0.00000 -0.00000 0.00016 0.00016 -3.12890 D53 0.00794 -0.00000 -0.00000 0.00003 0.00003 0.00797 D54 0.00696 0.00000 -0.00000 0.00009 0.00009 0.00706 D55 3.13723 -0.00000 0.00000 -0.00010 -0.00010 3.13713 D56 -3.13008 0.00000 -0.00000 0.00022 0.00022 -3.12986 D57 0.00018 0.00000 0.00000 0.00003 0.00003 0.00021 D58 -0.01791 -0.00000 0.00000 -0.00019 -0.00019 -0.01811 D59 3.11479 -0.00001 0.00000 -0.00029 -0.00029 3.11451 D60 3.13500 0.00000 -0.00000 -0.00000 -0.00000 3.13500 D61 -0.01547 -0.00000 0.00000 -0.00010 -0.00010 -0.01557 D62 0.00153 0.00004 0.00000 0.00052 0.00052 0.00205 D63 -3.13989 -0.00004 -0.00000 -0.00077 -0.00077 -3.14066 D64 3.13204 0.00004 0.00000 0.00033 0.00033 3.13237 D65 -0.00938 -0.00004 -0.00000 -0.00096 -0.00096 -0.01034 D66 0.00180 -0.00000 0.00000 -0.00008 -0.00008 0.00172 D67 3.12417 -0.00001 0.00000 -0.00048 -0.00048 3.12369 D68 -3.13082 0.00000 0.00000 0.00002 0.00002 -3.13080 D69 -0.00845 -0.00001 0.00000 -0.00039 -0.00039 -0.00884 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.014745 0.001800 NO RMS Displacement 0.005106 0.001200 NO Predicted change in Energy=-1.215301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007657 0.018222 -0.025863 2 8 0 -0.001663 0.002603 1.403775 3 6 0 1.189269 -0.000258 2.059798 4 6 0 1.118535 -0.004217 3.459144 5 6 0 2.272814 -0.016364 4.217504 6 6 0 3.542977 -0.022166 3.614237 7 6 0 3.590511 0.020950 2.215876 8 6 0 2.438211 0.016743 1.437039 9 1 0 2.526486 0.037048 0.360282 10 1 0 4.553986 0.049575 1.719231 11 6 0 4.801463 0.010080 4.367091 12 6 0 5.130597 -0.485517 5.576179 13 6 0 4.388786 -1.364445 6.486927 14 6 0 4.615388 -1.248194 7.869947 15 6 0 3.981886 -2.077774 8.777431 16 6 0 3.121786 -3.061890 8.299171 17 6 0 2.897404 -3.228560 6.933888 18 6 0 3.527807 -2.383049 6.040934 19 1 0 3.366091 -2.523984 4.981399 20 1 0 2.244595 -4.015988 6.586818 21 7 0 2.453488 -3.944804 9.243917 22 8 0 2.671006 -3.789628 10.446604 23 8 0 1.696501 -4.810660 8.802306 24 1 0 4.149199 -1.973686 9.839362 25 1 0 5.295321 -0.487739 8.234087 26 1 0 6.112510 -0.206282 5.947600 27 1 0 5.596840 0.552079 3.861668 28 1 0 2.188321 0.001273 5.296111 29 1 0 0.144648 0.012780 3.932951 30 1 0 -1.036531 0.012797 -0.327937 31 1 0 0.493418 0.920080 -0.405363 32 1 0 0.508447 -0.866874 -0.424745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429754 0.000000 3 C 2.397192 1.359666 0.000000 4 C 3.657844 2.340818 1.401138 0.000000 5 C 4.810229 3.618104 2.414545 1.381166 0.000000 6 C 5.074489 4.177466 2.820763 2.429464 1.406157 7 C 4.226374 3.682873 2.406403 2.767130 2.396713 8 C 2.836843 2.440142 1.395699 2.414724 2.785577 9 H 2.548325 2.735251 2.162845 3.403964 3.865923 10 H 4.869850 4.566799 3.382276 3.851300 3.383705 11 C 6.502206 5.643697 4.286217 3.793222 2.533207 12 C 7.607965 6.632293 5.304195 4.561812 3.198909 13 C 7.970100 6.854436 5.630043 4.659639 3.383037 14 C 9.229237 8.043198 6.859553 5.764603 4.510587 15 C 9.883606 8.635243 7.565803 6.386125 5.288030 16 C 9.406970 8.166611 7.213737 6.065332 5.162944 17 C 8.205508 7.030445 6.090683 5.063064 4.252888 18 C 7.413743 6.296963 5.195758 4.257825 3.240540 19 H 6.543283 5.524925 4.432099 3.703781 2.840236 20 H 8.062648 6.932437 6.142777 5.210055 4.648810 21 N 10.373836 9.114692 8.292723 7.125583 6.382014 22 O 11.457124 10.163509 9.321662 8.097166 7.293679 23 O 10.203277 8.988299 8.298112 7.210085 6.658665 24 H 10.883140 9.607003 8.554369 7.332866 6.241572 25 H 9.820497 8.657461 7.430959 6.362344 5.048829 26 H 8.544114 7.620570 6.276604 5.583281 4.215751 27 H 6.829119 6.138925 4.793590 4.530641 3.391002 28 H 5.751433 4.466129 3.387009 2.125775 1.082054 29 H 3.961187 2.533425 2.144786 1.083162 2.147304 30 H 1.087017 2.017395 3.264296 4.357359 5.622602 31 H 1.092397 2.088025 2.721810 4.022376 5.041238 32 H 1.092379 2.087986 2.717994 4.025043 5.038535 6 7 8 9 10 6 C 0.000000 7 C 1.399833 0.000000 8 C 2.441764 1.390826 0.000000 9 H 3.409542 2.139073 1.080560 0.000000 10 H 2.149030 1.084325 2.134763 2.440831 0.000000 11 C 1.466839 2.468654 3.764334 4.607685 2.659693 12 C 2.566018 3.730953 4.963233 5.853208 3.936350 13 C 3.281685 4.560531 5.586930 6.555007 4.975707 14 C 4.556784 5.884694 6.908145 7.900027 6.286436 15 C 5.574651 6.900132 7.787893 8.799946 7.393990 16 C 5.600530 6.835941 7.552093 8.543053 7.418087 17 C 4.660237 5.770559 6.399859 7.349427 6.378329 18 C 3.385684 4.518209 5.304910 6.255343 5.064367 19 H 2.856486 3.764993 4.458558 5.349630 4.321578 20 H 5.145158 6.100287 6.543747 7.434804 6.749481 21 N 6.947473 8.149441 8.754509 9.735473 8.774283 22 O 7.850818 9.116517 9.783399 10.788800 9.718648 23 O 7.297617 8.385272 8.837483 9.770205 9.053013 24 H 6.551956 7.899889 8.802745 9.824928 8.378184 25 H 4.962910 6.275668 7.390361 8.362933 6.578877 26 H 3.475771 4.509754 5.821973 6.643560 4.513708 27 H 2.146936 2.648791 4.017754 4.685300 2.435178 28 H 2.159709 3.384431 3.867185 4.947528 4.288679 29 H 3.413421 3.849985 3.389694 4.293915 4.933981 30 H 6.042669 5.280205 3.897305 3.628956 5.953665 31 H 5.132721 4.155877 2.827134 2.345064 4.664750 32 H 5.122038 4.154543 2.823297 2.346449 4.669357 11 12 13 14 15 11 C 0.000000 12 C 1.347531 0.000000 13 C 2.559947 1.467058 0.000000 14 C 3.726644 2.471535 1.406274 0.000000 15 C 4.947923 3.755374 2.433272 1.383133 0.000000 16 C 5.264938 4.252965 2.787623 2.388426 1.391757 17 C 4.550020 3.788775 2.428769 2.783798 2.428798 18 C 3.186066 2.526967 1.406324 2.411642 2.790662 19 H 2.976432 2.760904 2.158020 3.395894 3.871455 20 H 5.260607 4.670613 3.411483 3.863647 3.402004 21 N 6.703546 5.708405 4.243186 3.719317 2.457521 22 O 7.479111 6.378697 4.950891 4.108366 2.726717 23 O 7.249238 6.395918 4.948310 4.698974 3.562620 24 H 5.857177 4.620879 3.415757 2.149946 1.080059 25 H 3.930060 2.663008 2.154759 1.083142 2.132732 26 H 2.064864 1.086314 2.145562 2.649975 4.006243 27 H 1.087125 2.057556 3.467628 4.502280 5.804216 28 H 2.773385 2.995395 2.850487 3.751860 4.433836 29 H 4.677009 5.273347 5.141230 6.089131 6.524093 30 H 7.491693 8.552214 8.818913 10.036911 10.604844 31 H 6.493356 7.697920 8.239940 9.495936 10.270357 32 H 6.493129 7.584246 7.942029 9.263600 9.910151 16 17 18 19 20 16 C 0.000000 17 C 1.393601 0.000000 18 C 2.392763 1.381906 0.000000 19 H 3.369962 2.127983 1.081032 0.000000 20 H 2.147538 1.080120 2.147350 2.461951 0.000000 21 N 1.455577 2.458922 3.721873 4.584827 2.666247 22 O 2.311768 3.564439 4.703456 5.652739 3.889859 23 O 2.311444 2.726938 4.107572 4.755602 2.416670 24 H 2.147546 3.403451 3.870628 4.951353 4.286905 25 H 3.369680 3.866862 3.395029 4.295137 4.946611 26 H 4.756975 4.521486 3.380490 3.721304 5.466555 27 H 6.235231 5.569446 4.200604 3.961339 6.287387 28 H 4.390068 3.690113 2.834427 2.804123 4.219891 29 H 6.113986 5.204765 4.650737 4.232270 5.261536 30 H 10.058444 8.872223 8.193643 7.348971 8.649320 31 H 9.926395 8.766696 7.853211 7.009353 8.736246 32 H 9.367730 8.089138 7.295227 6.335498 7.879921 21 22 23 24 25 21 N 0.000000 22 O 1.232010 0.000000 23 O 1.231972 2.166998 0.000000 24 H 2.667452 2.418976 3.890968 0.000000 25 H 4.587709 4.762849 5.653496 2.469523 0.000000 26 H 6.183097 6.702637 6.989332 4.703628 2.444389 27 H 7.685781 8.412628 8.269312 6.648908 4.504462 28 H 5.588113 6.413384 5.974110 5.327911 4.303985 29 H 7.014241 7.954147 7.027406 7.407305 6.729021 30 H 10.929923 12.012285 10.681598 11.584985 10.660729 31 H 10.982603 12.028650 10.911918 11.255799 9.984003 32 H 10.331499 11.463218 10.104623 10.946781 9.901175 26 27 28 29 30 26 H 0.000000 27 H 2.278626 0.000000 28 H 3.983312 3.738852 0.000000 29 H 6.302553 5.479264 2.456611 0.000000 30 H 9.515206 7.864174 6.483033 4.421578 0.000000 31 H 8.555877 6.662425 6.018613 4.445875 1.780421 32 H 8.511679 6.802831 6.025267 4.460455 1.780491 31 32 31 H 0.000000 32 H 1.787121 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.854969 -1.831597 -0.178758 2 8 0 -4.578324 -1.835865 0.464945 3 6 0 -3.753095 -0.772065 0.275162 4 6 0 -2.520569 -0.825915 0.939365 5 6 0 -1.607872 0.201829 0.803913 6 6 0 -1.886007 1.324991 0.004897 7 6 0 -3.138364 1.376048 -0.618422 8 6 0 -4.062188 0.342452 -0.506049 9 1 0 -5.010815 0.421881 -1.017328 10 1 0 -3.397595 2.242765 -1.216218 11 6 0 -0.975351 2.465676 -0.140573 12 6 0 0.369768 2.542159 -0.115226 13 6 0 1.390198 1.488400 -0.091212 14 6 0 2.618998 1.753857 0.539017 15 6 0 3.638182 0.818965 0.556274 16 6 0 3.441811 -0.398851 -0.088204 17 6 0 2.249875 -0.685174 -0.751101 18 6 0 1.236475 0.254334 -0.747870 19 1 0 0.318715 0.037900 -1.276551 20 1 0 2.131573 -1.627818 -1.264994 21 7 0 4.508957 -1.388731 -0.081880 22 8 0 5.559528 -1.115024 0.500557 23 8 0 4.317605 -2.460582 -0.658312 24 1 0 4.574282 1.023605 1.054636 25 1 0 2.769001 2.708481 1.028290 26 1 0 0.784125 3.546280 -0.126437 27 1 0 -1.486412 3.416701 -0.267879 28 1 0 -0.672364 0.143074 1.344481 29 1 0 -2.302430 -1.681283 1.567058 30 1 0 -6.332242 -2.765806 0.105972 31 1 0 -6.463729 -0.991143 0.162387 32 1 0 -5.746629 -1.792400 -1.265044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7641435 0.1565405 0.1352797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.6981084344 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.73D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000104 0.000008 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. Inv3: Mode=1 IEnd= 18915363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2347 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2359 1830. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -859.997002191 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002439 -0.000003174 0.000150996 2 8 0.000019864 -0.000002635 -0.000091935 3 6 -0.000049665 0.000009400 -0.000017287 4 6 0.000016528 -0.000002834 0.000010556 5 6 0.000002810 -0.000067591 -0.000007202 6 6 0.000048185 0.000007596 0.000018914 7 6 -0.000016966 -0.000009332 -0.000017919 8 6 0.000024937 0.000001276 0.000019167 9 1 0.000000162 -0.000000457 0.000002311 10 1 0.000004602 -0.000004289 0.000001986 11 6 -0.000019386 -0.000026613 0.000001441 12 6 -0.000058431 0.000003360 -0.000004132 13 6 0.000040352 0.000010634 -0.000049691 14 6 -0.000017403 -0.000013170 0.000015290 15 6 0.000015832 0.000011285 -0.000010280 16 6 0.000045051 0.000014532 -0.000049118 17 6 0.000006104 0.000008116 0.000018805 18 6 -0.000029983 0.000078600 -0.000011324 19 1 -0.000008812 0.000026088 -0.000031436 20 1 -0.000012172 -0.000011706 0.000022839 21 7 -0.000257726 -0.000177244 0.000262590 22 8 0.000117492 0.000096889 -0.000102732 23 8 0.000097789 0.000080278 -0.000126727 24 1 -0.000014454 -0.000020625 0.000016220 25 1 -0.000000716 0.000004986 -0.000004412 26 1 0.000012092 0.000004916 -0.000005325 27 1 0.000011830 0.000006579 -0.000002300 28 1 0.000020258 -0.000023490 0.000032409 29 1 -0.000004697 0.000001019 -0.000013300 30 1 -0.000005973 -0.000000485 0.000005642 31 1 0.000005277 0.000012242 -0.000017541 32 1 0.000004781 -0.000014151 -0.000016501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262590 RMS 0.000056459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254818 RMS 0.000053325 Search for a local minimum. Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 DE= -8.80D-08 DEPred=-1.22D-06 R= 7.24D-02 Trust test= 7.24D-02 RLast= 5.79D-03 DXMaxT set to 5.22D-02 ITU= -1 1 1 -1 -1 1 0 Eigenvalues --- 0.00788 0.00903 0.01192 0.01403 0.01766 Eigenvalues --- 0.01817 0.01871 0.02009 0.02023 0.02068 Eigenvalues --- 0.02090 0.02132 0.02150 0.02155 0.02160 Eigenvalues --- 0.02176 0.02185 0.02190 0.02205 0.02224 Eigenvalues --- 0.02225 0.02233 0.02254 0.02262 0.02267 Eigenvalues --- 0.03667 0.10109 0.10686 0.11190 0.14847 Eigenvalues --- 0.15738 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16014 Eigenvalues --- 0.16016 0.16200 0.21169 0.21986 0.22006 Eigenvalues --- 0.22034 0.22948 0.23114 0.23963 0.24424 Eigenvalues --- 0.24866 0.24953 0.24998 0.24999 0.25018 Eigenvalues --- 0.27325 0.33077 0.34315 0.34363 0.35088 Eigenvalues --- 0.35127 0.35207 0.35436 0.35525 0.35641 Eigenvalues --- 0.35668 0.35779 0.35835 0.35891 0.35934 Eigenvalues --- 0.35955 0.38350 0.39229 0.41517 0.42099 Eigenvalues --- 0.42357 0.42791 0.44215 0.45384 0.45754 Eigenvalues --- 0.45937 0.46039 0.46762 0.47618 0.48315 Eigenvalues --- 0.48885 0.52872 0.57174 0.81257 0.92298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.89812110D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65218 0.65777 -0.30996 Iteration 1 RMS(Cart)= 0.00225155 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70184 -0.00012 0.00001 -0.00025 -0.00024 2.70160 R2 2.05417 0.00000 0.00001 0.00000 0.00001 2.05418 R3 2.06433 0.00002 0.00000 0.00005 0.00005 2.06438 R4 2.06430 0.00002 0.00000 0.00005 0.00005 2.06435 R5 2.56940 -0.00004 0.00003 -0.00007 -0.00004 2.56935 R6 2.64777 -0.00001 -0.00001 -0.00003 -0.00004 2.64773 R7 2.63749 0.00002 -0.00001 0.00000 -0.00001 2.63748 R8 2.61003 -0.00002 0.00001 -0.00005 -0.00004 2.60998 R9 2.04688 -0.00000 -0.00001 -0.00000 -0.00001 2.04687 R10 2.65725 -0.00002 -0.00005 0.00003 -0.00002 2.65723 R11 2.04479 0.00003 0.00003 -0.00002 0.00002 2.04480 R12 2.64530 -0.00001 -0.00001 -0.00003 -0.00004 2.64526 R13 2.77192 -0.00010 -0.00003 -0.00005 -0.00009 2.77184 R14 2.62828 -0.00002 -0.00000 -0.00002 -0.00002 2.62826 R15 2.04908 0.00000 0.00000 0.00001 0.00001 2.04909 R16 2.04196 -0.00000 0.00001 -0.00001 0.00001 2.04197 R17 2.54646 -0.00011 -0.00010 0.00003 -0.00007 2.54639 R18 2.05437 0.00001 0.00001 0.00001 0.00002 2.05438 R19 2.77234 -0.00008 -0.00002 -0.00003 -0.00005 2.77229 R20 2.05284 0.00001 0.00001 0.00000 0.00002 2.05285 R21 2.65747 0.00002 -0.00007 0.00004 -0.00002 2.65745 R22 2.65757 -0.00003 -0.00009 0.00004 -0.00005 2.65752 R23 2.61374 0.00000 0.00005 -0.00002 0.00003 2.61377 R24 2.04684 0.00000 0.00002 0.00000 0.00002 2.04686 R25 2.63004 -0.00001 0.00008 -0.00014 -0.00006 2.62998 R26 2.04102 0.00001 -0.00005 0.00007 0.00002 2.04104 R27 2.63352 -0.00002 0.00006 -0.00012 -0.00006 2.63346 R28 2.75064 0.00004 0.00045 -0.00025 0.00020 2.75084 R29 2.61142 0.00002 0.00006 -0.00002 0.00004 2.61147 R30 2.04113 0.00001 -0.00004 0.00006 0.00002 2.04115 R31 2.04285 0.00003 0.00004 -0.00001 0.00003 2.04288 R32 2.32816 -0.00007 -0.00006 -0.00004 -0.00010 2.32806 R33 2.32809 -0.00007 -0.00006 -0.00004 -0.00010 2.32799 A1 1.84580 -0.00002 0.00008 -0.00014 -0.00006 1.84575 A2 1.93830 0.00002 -0.00003 0.00009 0.00006 1.93836 A3 1.93827 0.00002 -0.00004 0.00010 0.00006 1.93833 A4 1.91212 -0.00000 0.00000 -0.00003 -0.00002 1.91209 A5 1.91225 -0.00000 0.00000 -0.00003 -0.00003 1.91223 A6 1.91581 -0.00001 -0.00001 -0.00001 -0.00001 1.91580 A7 2.06776 0.00001 0.00001 0.00001 0.00002 2.06778 A8 2.02379 -0.00002 0.00002 -0.00007 -0.00005 2.02374 A9 2.17546 0.00002 -0.00001 0.00008 0.00007 2.17553 A10 2.08385 0.00000 -0.00000 -0.00001 -0.00001 2.08383 A11 2.10158 -0.00001 0.00001 -0.00001 -0.00000 2.10158 A12 2.07398 -0.00001 -0.00001 -0.00008 -0.00009 2.07389 A13 2.10758 0.00002 0.00000 0.00009 0.00009 2.10767 A14 2.11692 -0.00000 -0.00003 0.00004 0.00001 2.11693 A15 2.07364 0.00003 0.00007 -0.00001 0.00006 2.07370 A16 2.09238 -0.00002 -0.00004 -0.00003 -0.00007 2.09231 A17 2.04779 0.00003 0.00005 -0.00004 0.00001 2.04780 A18 2.15880 -0.00011 -0.00018 0.00009 -0.00009 2.15871 A19 2.07476 0.00008 0.00016 -0.00006 0.00010 2.07486 A20 2.13077 -0.00002 -0.00003 0.00001 -0.00002 2.13075 A21 2.08120 0.00001 0.00002 -0.00003 -0.00002 2.08118 A22 2.07118 0.00002 0.00001 0.00003 0.00004 2.07121 A23 2.08467 0.00000 0.00001 0.00001 0.00002 2.08470 A24 2.11526 -0.00000 -0.00001 -0.00000 -0.00001 2.11525 A25 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A26 2.29427 -0.00025 -0.00046 0.00021 -0.00025 2.29402 A27 1.98237 0.00013 0.00024 -0.00011 0.00013 1.98250 A28 2.00624 0.00012 0.00022 -0.00010 0.00012 2.00636 A29 2.28347 -0.00023 -0.00043 0.00022 -0.00021 2.28326 A30 2.01864 0.00010 0.00020 -0.00013 0.00007 2.01871 A31 1.98100 0.00012 0.00023 -0.00009 0.00014 1.98113 A32 2.07091 0.00008 0.00019 -0.00007 0.00012 2.07103 A33 2.14913 -0.00009 -0.00015 0.00008 -0.00006 2.14906 A34 2.06056 0.00002 -0.00001 -0.00001 -0.00002 2.06054 A35 2.11984 -0.00001 -0.00002 0.00003 0.00002 2.11986 A36 2.08268 0.00000 -0.00003 -0.00001 -0.00004 2.08264 A37 2.08064 0.00001 0.00005 -0.00003 0.00002 2.08066 A38 2.07339 -0.00001 0.00016 -0.00014 0.00002 2.07341 A39 2.11337 0.00003 -0.00006 0.00024 0.00018 2.11355 A40 2.09642 -0.00003 -0.00010 -0.00010 -0.00020 2.09622 A41 2.11850 0.00002 -0.00027 0.00024 -0.00004 2.11846 A42 2.08244 -0.00001 0.00015 -0.00015 0.00001 2.08245 A43 2.08219 -0.00001 0.00012 -0.00009 0.00003 2.08222 A44 2.07879 -0.00000 0.00015 -0.00011 0.00004 2.07883 A45 2.09358 -0.00003 -0.00009 -0.00010 -0.00019 2.09339 A46 2.11078 0.00003 -0.00006 0.00021 0.00015 2.11093 A47 2.11475 -0.00001 -0.00000 -0.00001 -0.00001 2.11474 A48 2.09075 -0.00002 -0.00009 0.00001 -0.00007 2.09068 A49 2.07752 0.00003 0.00009 -0.00001 0.00009 2.07761 A50 2.06706 -0.00013 0.00064 -0.00097 -0.00033 2.06673 A51 2.06663 -0.00012 0.00061 -0.00092 -0.00031 2.06632 A52 2.14949 0.00025 -0.00125 0.00189 0.00064 2.15013 D1 3.13686 0.00000 -0.00001 0.00002 0.00001 3.13686 D2 -1.07338 -0.00001 0.00002 -0.00005 -0.00002 -1.07340 D3 1.06376 0.00001 -0.00004 0.00008 0.00004 1.06380 D4 3.13242 0.00000 0.00005 0.00004 0.00008 3.13251 D5 0.00497 -0.00000 -0.00005 0.00002 -0.00003 0.00495 D6 3.13402 -0.00000 0.00002 -0.00003 -0.00002 3.13400 D7 -0.01850 0.00000 0.00007 -0.00005 0.00002 -0.01848 D8 -0.02093 0.00001 0.00011 -0.00002 0.00009 -0.02084 D9 3.10973 0.00001 0.00016 -0.00003 0.00013 3.10986 D10 3.13402 0.00000 0.00003 0.00003 0.00007 3.13408 D11 0.00362 0.00000 -0.00001 0.00004 0.00002 0.00364 D12 0.00702 -0.00000 -0.00007 0.00002 -0.00005 0.00697 D13 -3.12338 -0.00001 -0.00011 0.00002 -0.00009 -3.12347 D14 0.00240 0.00001 0.00008 -0.00002 0.00006 0.00246 D15 3.12004 0.00001 0.00023 -0.00008 0.00015 3.12018 D16 -3.12805 0.00000 0.00003 -0.00001 0.00002 -3.12803 D17 -0.01042 0.00001 0.00018 -0.00007 0.00011 -0.01030 D18 0.02903 -0.00002 -0.00029 0.00006 -0.00024 0.02879 D19 3.10463 0.00001 0.00025 -0.00007 0.00018 3.10481 D20 -3.08835 -0.00003 -0.00045 0.00012 -0.00033 -3.08868 D21 -0.01275 0.00001 0.00010 -0.00001 0.00009 -0.01266 D22 -0.04347 0.00002 0.00034 -0.00005 0.00028 -0.04318 D23 3.10800 0.00001 0.00026 -0.00004 0.00022 3.10822 D24 -3.12236 -0.00000 -0.00017 0.00006 -0.00011 -3.12247 D25 0.02911 -0.00001 -0.00025 0.00008 -0.00017 0.02893 D26 0.55508 -0.00007 -0.00127 -0.00018 -0.00145 0.55363 D27 -2.55803 -0.00008 -0.00138 -0.00021 -0.00159 -2.55962 D28 -2.65346 -0.00004 -0.00072 -0.00031 -0.00103 -2.65449 D29 0.51662 -0.00005 -0.00083 -0.00034 -0.00116 0.51545 D30 0.02598 -0.00001 -0.00016 0.00002 -0.00014 0.02584 D31 -3.12660 -0.00001 -0.00012 0.00002 -0.00010 -3.12670 D32 -3.12544 -0.00000 -0.00008 0.00000 -0.00008 -3.12551 D33 0.00517 -0.00000 -0.00004 0.00000 -0.00004 0.00514 D34 0.14413 -0.00008 -0.00110 0.00031 -0.00079 0.14334 D35 -3.01257 -0.00007 -0.00088 0.00011 -0.00077 -3.01334 D36 -3.02625 -0.00007 -0.00099 0.00034 -0.00065 -3.02690 D37 0.10023 -0.00006 -0.00077 0.00014 -0.00063 0.09960 D38 -2.62660 -0.00004 -0.00057 -0.00068 -0.00125 -2.62785 D39 0.59381 -0.00008 -0.00110 -0.00066 -0.00176 0.59205 D40 0.52984 -0.00005 -0.00079 -0.00048 -0.00127 0.52858 D41 -2.53293 -0.00009 -0.00131 -0.00047 -0.00178 -2.53471 D42 -3.10287 -0.00001 -0.00017 0.00000 -0.00017 -3.10305 D43 0.04666 -0.00001 -0.00025 0.00002 -0.00023 0.04643 D44 -0.03607 0.00002 0.00032 -0.00001 0.00031 -0.03576 D45 3.11347 0.00001 0.00024 0.00001 0.00025 3.11372 D46 3.08783 0.00002 0.00026 0.00001 0.00027 3.08809 D47 -0.03399 0.00001 0.00012 0.00001 0.00014 -0.03385 D48 0.02461 -0.00002 -0.00027 0.00002 -0.00025 0.02437 D49 -3.09720 -0.00003 -0.00041 0.00003 -0.00038 -3.09758 D50 0.02062 -0.00001 -0.00015 -0.00002 -0.00017 0.02046 D51 -3.12569 -0.00001 -0.00011 -0.00001 -0.00012 -3.12580 D52 -3.12890 -0.00001 -0.00007 -0.00004 -0.00011 -3.12902 D53 0.00797 -0.00000 -0.00003 -0.00003 -0.00006 0.00791 D54 0.00706 -0.00000 -0.00007 0.00003 -0.00005 0.00701 D55 3.13713 0.00000 0.00005 -0.00000 0.00005 3.13718 D56 -3.12986 -0.00001 -0.00012 0.00002 -0.00010 -3.12996 D57 0.00021 -0.00000 0.00001 -0.00001 -0.00000 0.00021 D58 -0.01811 0.00000 0.00012 -0.00001 0.00011 -0.01800 D59 3.11451 0.00001 0.00016 -0.00001 0.00016 3.11466 D60 3.13500 -0.00000 -0.00000 0.00002 0.00001 3.13501 D61 -0.01557 0.00000 0.00004 0.00002 0.00006 -0.01551 D62 0.00205 -0.00004 0.00030 -0.00072 -0.00043 0.00163 D63 -3.14066 0.00003 -0.00034 0.00052 0.00018 -3.14048 D64 3.13237 -0.00003 0.00042 -0.00075 -0.00033 3.13204 D65 -0.01034 0.00004 -0.00022 0.00049 0.00027 -0.01007 D66 0.00172 0.00000 0.00006 -0.00001 0.00004 0.00176 D67 3.12369 0.00001 0.00019 -0.00002 0.00017 3.12386 D68 -3.13080 0.00000 0.00002 -0.00002 -0.00000 -3.13080 D69 -0.00884 0.00001 0.00015 -0.00003 0.00013 -0.00871 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.009773 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-8.865482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007649 0.017299 -0.024963 2 8 0 -0.001315 0.000140 1.404532 3 6 0 1.189741 -0.001843 2.060283 4 6 0 1.119244 -0.007498 3.459615 5 6 0 2.273645 -0.018954 4.217760 6 6 0 3.543713 -0.022280 3.614302 7 6 0 3.590983 0.022272 2.215999 8 6 0 2.438565 0.017446 1.437360 9 1 0 2.526640 0.039014 0.360609 10 1 0 4.554361 0.052606 1.719255 11 6 0 4.802163 0.010590 4.367103 12 6 0 5.131292 -0.485063 5.576126 13 6 0 4.389139 -1.363792 6.486749 14 6 0 4.616712 -1.248892 7.869711 15 6 0 3.982677 -2.078347 8.776964 16 6 0 3.120877 -3.060842 8.298531 17 6 0 2.895277 -3.226006 6.933298 18 6 0 3.526290 -2.380688 6.040556 19 1 0 3.363506 -2.520339 4.981000 20 1 0 2.240971 -4.012200 6.586217 21 7 0 2.451917 -3.943620 9.243099 22 8 0 2.671062 -3.789704 10.445599 23 8 0 1.693660 -4.808020 8.800964 24 1 0 4.150729 -1.975490 9.838912 25 1 0 5.297898 -0.489612 8.233987 26 1 0 6.113303 -0.206095 5.947515 27 1 0 5.597353 0.552955 3.861762 28 1 0 2.189365 -0.002805 5.296416 29 1 0 0.145376 0.007608 3.933511 30 1 0 -1.036626 0.010820 -0.326743 31 1 0 0.492105 0.920218 -0.403683 32 1 0 0.509481 -0.866727 -0.424978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429626 0.000000 3 C 2.397073 1.359643 0.000000 4 C 3.657669 2.340743 1.401118 0.000000 5 C 4.810068 3.618020 2.414508 1.381144 0.000000 6 C 5.074404 4.177417 2.820741 2.429444 1.406145 7 C 4.226372 3.682876 2.406407 2.767121 2.396691 8 C 2.836855 2.440162 1.395696 2.414693 2.785525 9 H 2.548422 2.735296 2.162836 3.403934 3.865874 10 H 4.869921 4.566835 3.382297 3.851298 3.383684 11 C 6.502127 5.643610 4.286159 3.793119 2.533096 12 C 7.607647 6.631839 5.303818 4.561164 3.198212 13 C 7.969144 6.853126 5.628912 4.657820 3.381155 14 C 9.228899 8.042686 6.859206 5.763878 4.509928 15 C 9.882637 8.633949 7.564798 6.384502 5.286609 16 C 9.404664 8.163634 7.211276 6.061729 5.159804 17 C 8.202123 7.026060 6.086900 5.057624 4.248029 18 C 7.410918 6.293256 5.192393 4.252900 3.235659 19 H 6.539194 5.519598 4.427038 3.696714 2.833242 20 H 8.058057 6.926513 6.137762 5.203033 4.642916 21 N 10.371128 9.111242 8.289966 7.121641 6.378778 22 O 11.455117 10.160975 9.319642 8.094269 7.291260 23 O 10.199183 8.983238 8.293977 7.204511 6.654119 24 H 10.882663 9.606318 8.553934 7.332007 6.240899 25 H 9.821097 8.658116 7.431655 6.363035 5.049525 26 H 8.543969 7.620353 6.276444 5.582984 4.215453 27 H 6.829228 6.139110 4.793764 4.530926 3.391290 28 H 5.751293 4.466078 3.387005 2.125798 1.082064 29 H 3.960882 2.533241 2.144708 1.083155 2.147332 30 H 1.087024 2.017249 3.264163 4.357134 5.622392 31 H 1.092424 2.087976 2.721768 4.022316 5.041197 32 H 1.092405 2.087936 2.717959 4.024941 5.038454 6 7 8 9 10 6 C 0.000000 7 C 1.399811 0.000000 8 C 2.441722 1.390816 0.000000 9 H 3.409504 2.139060 1.080563 0.000000 10 H 2.149005 1.084330 2.134781 2.440851 0.000000 11 C 1.466794 2.468672 3.764310 4.607690 2.659751 12 C 2.565800 3.731005 4.963132 5.853246 3.936673 13 C 3.281059 4.560431 5.586491 6.554873 4.976192 14 C 4.556798 5.884933 6.908189 7.900235 6.286963 15 C 5.574332 6.900166 7.787581 8.799904 7.394528 16 C 5.599433 6.835480 7.550965 8.542414 7.418579 17 C 4.658332 5.769595 6.397960 7.348230 6.378722 18 C 3.383652 4.517260 5.303169 6.254284 5.064731 19 H 2.853180 3.763223 4.455699 5.347771 4.321709 20 H 5.142847 6.099041 6.541239 7.433178 6.749944 21 N 6.946386 8.148982 8.753272 9.734762 8.774869 22 O 7.849944 9.116125 9.782474 10.788279 9.719014 23 O 7.295716 8.384111 8.835308 9.768684 9.053171 24 H 6.552042 7.900200 8.802804 9.825178 8.378838 25 H 4.963572 6.276286 7.391010 8.363576 6.579406 26 H 3.475696 4.509818 5.821955 6.643625 4.513913 27 H 2.146991 2.648713 4.017765 4.685241 2.434855 28 H 2.159663 3.384395 3.867147 4.947494 4.288632 29 H 3.413427 3.849970 3.389629 4.293837 4.933975 30 H 6.042552 5.280192 3.897314 3.629065 5.953737 31 H 5.132720 4.155970 2.827215 2.345206 4.664926 32 H 5.122054 4.154604 2.823372 2.346581 4.669471 11 12 13 14 15 11 C 0.000000 12 C 1.347492 0.000000 13 C 2.559768 1.467034 0.000000 14 C 3.726788 2.471590 1.406263 0.000000 15 C 4.947938 3.755427 2.433287 1.383150 0.000000 16 C 5.264650 4.252987 2.787655 2.388424 1.391724 17 C 4.549408 3.788726 2.428759 2.783736 2.428717 18 C 3.185358 2.526879 1.406297 2.411594 2.790632 19 H 2.975265 2.760723 2.157963 3.395843 3.871443 20 H 5.259943 4.670646 3.411537 3.863596 3.401868 21 N 6.703340 5.708533 4.243325 3.719420 2.457591 22 O 7.478765 6.378491 4.950690 4.108099 2.726430 23 O 7.248511 6.395690 4.948121 4.698814 3.562484 24 H 5.857437 4.621062 3.415847 2.150078 1.080071 25 H 3.930489 2.663081 2.154733 1.083152 2.132770 26 H 2.064883 1.086323 2.145641 2.649915 4.006329 27 H 1.087133 2.057606 3.467602 4.502440 5.804321 28 H 2.773178 2.994286 2.847487 3.750546 4.431485 29 H 4.676930 5.272596 5.138997 6.088128 6.521896 30 H 7.491571 8.551782 8.817718 10.036381 10.603561 31 H 6.493413 7.697726 8.239031 9.495602 10.269361 32 H 6.493138 7.584198 7.941712 9.263760 9.909937 16 17 18 19 20 16 C 0.000000 17 C 1.393569 0.000000 18 C 2.392785 1.381929 0.000000 19 H 3.370018 2.128067 1.081046 0.000000 20 H 2.147402 1.080131 2.147469 2.462205 0.000000 21 N 1.455683 2.459008 3.722004 4.584998 2.666126 22 O 2.311595 3.564307 4.703312 5.652663 3.889642 23 O 2.311280 2.726688 4.107350 4.755417 2.416192 24 H 2.147407 3.403313 3.870608 4.951352 4.286652 25 H 3.369690 3.866811 3.394981 4.295072 4.946572 26 H 4.757255 4.521871 3.380850 3.721728 5.467113 27 H 6.235174 5.569210 4.200323 3.960796 6.287177 28 H 4.385430 3.683302 2.827621 2.795724 4.212065 29 H 6.109206 5.197782 4.644801 4.224229 5.252354 30 H 10.055610 8.868207 8.190361 7.344390 8.643861 31 H 9.924102 8.763429 7.850508 7.005511 8.731894 32 H 9.366597 8.087177 7.293583 6.332811 7.877113 21 22 23 24 25 21 N 0.000000 22 O 1.231958 0.000000 23 O 1.231919 2.167280 0.000000 24 H 2.667299 2.418440 3.890725 0.000000 25 H 4.587819 4.762573 5.653374 2.469740 0.000000 26 H 6.183503 6.702539 6.989501 4.703767 2.444017 27 H 7.685815 8.412418 8.268893 6.649217 4.504772 28 H 5.583481 6.409892 5.968054 5.326603 4.304565 29 H 7.008856 7.950217 7.019940 7.406030 6.729770 30 H 10.926546 12.009757 10.676643 11.584239 10.661272 31 H 10.979899 12.026559 10.907886 11.255283 9.984618 32 H 10.330152 11.462359 10.102182 10.946939 9.901961 26 27 28 29 30 26 H 0.000000 27 H 2.278756 0.000000 28 H 3.982781 3.739183 0.000000 29 H 6.302224 5.479654 2.456727 0.000000 30 H 9.514980 7.864297 6.482832 4.421188 0.000000 31 H 8.555943 6.662767 6.018620 4.445709 1.780433 32 H 8.511634 6.802799 6.025174 4.460209 1.780502 31 32 31 H 0.000000 32 H 1.787156 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.853674 -1.831980 -0.178119 2 8 0 -4.576320 -1.836706 0.463890 3 6 0 -3.751714 -0.772367 0.274592 4 6 0 -2.518320 -0.826856 0.937088 5 6 0 -1.606109 0.201334 0.801977 6 6 0 -1.885619 1.325638 0.005072 7 6 0 -3.138694 1.377186 -0.616712 8 6 0 -4.062082 0.343184 -0.504630 9 1 0 -5.011369 0.423069 -1.014619 10 1 0 -3.398864 2.244670 -1.212998 11 6 0 -0.975311 2.466599 -0.139958 12 6 0 0.369778 2.543058 -0.114952 13 6 0 1.389957 1.489089 -0.091045 14 6 0 2.619583 1.754721 0.537472 15 6 0 3.638413 0.819417 0.554610 16 6 0 3.440756 -0.399094 -0.088087 17 6 0 2.247868 -0.685738 -0.749061 18 6 0 1.234853 0.254219 -0.745805 19 1 0 0.316226 0.037480 -1.272881 20 1 0 2.128649 -1.629088 -1.261469 21 7 0 4.507563 -1.389496 -0.081814 22 8 0 5.558931 -1.114984 0.498694 23 8 0 4.314781 -2.461746 -0.656912 24 1 0 4.575283 1.024095 1.051535 25 1 0 2.770536 2.709866 1.025458 26 1 0 0.784225 3.547150 -0.126386 27 1 0 -1.486521 3.417639 -0.266633 28 1 0 -0.669792 0.142027 1.341102 29 1 0 -2.299189 -1.683147 1.563165 30 1 0 -6.330205 -2.766783 0.105927 31 1 0 -6.462371 -0.992245 0.164988 32 1 0 -5.746794 -1.791235 -1.264520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7640185 0.1566431 0.1353235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.8313567846 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.06D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.72D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000029 -0.000049 0.000013 Ang= -0.01 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. Inv3: Mode=1 IEnd= 18900300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1060 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1164 773. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -859.997003095 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000004322 -0.000002381 0.000078599 2 8 0.000026331 -0.000000429 -0.000040063 3 6 -0.000032911 0.000001250 -0.000019932 4 6 0.000015302 0.000001484 0.000028896 5 6 -0.000029124 -0.000016415 -0.000007381 6 6 0.000045270 0.000015440 0.000022444 7 6 -0.000000934 0.000003848 -0.000016361 8 6 0.000010269 -0.000000647 -0.000007720 9 1 -0.000000488 -0.000001333 0.000002084 10 1 -0.000000071 -0.000001498 0.000000493 11 6 -0.000027239 -0.000015095 -0.000045980 12 6 -0.000026669 -0.000009390 0.000055713 13 6 0.000038373 0.000011695 -0.000049626 14 6 0.000007954 -0.000008625 0.000027264 15 6 0.000012702 0.000016740 0.000007756 16 6 0.000026609 0.000035122 -0.000039731 17 6 -0.000000861 -0.000002288 -0.000012469 18 6 -0.000029118 -0.000000435 0.000007851 19 1 -0.000002226 -0.000002047 0.000000970 20 1 -0.000003730 -0.000001149 0.000003431 21 7 -0.000059367 -0.000074328 0.000081766 22 8 0.000007979 0.000012899 -0.000046404 23 8 0.000029585 0.000041230 -0.000001956 24 1 -0.000000748 -0.000001297 0.000003757 25 1 -0.000001063 -0.000001869 -0.000003048 26 1 -0.000004559 0.000012809 0.000003008 27 1 0.000006730 -0.000010143 -0.000006154 28 1 0.000001779 -0.000001319 0.000003086 29 1 -0.000005365 0.000000630 -0.000002380 30 1 -0.000001350 -0.000000223 -0.000005050 31 1 0.000000810 0.000000175 -0.000011966 32 1 0.000000449 -0.000002410 -0.000010895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081766 RMS 0.000023717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049772 RMS 0.000011726 Search for a local minimum. Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 DE= -9.04D-07 DEPred=-8.87D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.61D-03 DXMaxT set to 5.22D-02 ITU= 0 -1 1 1 -1 -1 1 0 Eigenvalues --- 0.00734 0.00815 0.01195 0.01403 0.01765 Eigenvalues --- 0.01817 0.01867 0.02009 0.02023 0.02069 Eigenvalues --- 0.02090 0.02132 0.02150 0.02155 0.02160 Eigenvalues --- 0.02176 0.02185 0.02190 0.02206 0.02224 Eigenvalues --- 0.02225 0.02233 0.02254 0.02262 0.02267 Eigenvalues --- 0.03686 0.10110 0.10687 0.11547 0.14485 Eigenvalues --- 0.15784 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16007 0.16011 Eigenvalues --- 0.16017 0.16297 0.20997 0.21979 0.22007 Eigenvalues --- 0.22035 0.22949 0.23108 0.23969 0.24421 Eigenvalues --- 0.24760 0.24958 0.24998 0.24999 0.25026 Eigenvalues --- 0.27105 0.32254 0.34344 0.34363 0.35093 Eigenvalues --- 0.35127 0.35210 0.35444 0.35556 0.35662 Eigenvalues --- 0.35708 0.35800 0.35820 0.35900 0.35934 Eigenvalues --- 0.35965 0.39017 0.39615 0.41556 0.42283 Eigenvalues --- 0.42431 0.42988 0.43852 0.45627 0.45806 Eigenvalues --- 0.45966 0.46127 0.46775 0.47670 0.48226 Eigenvalues --- 0.49061 0.52719 0.58024 0.82636 0.92299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-3.73229102D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55842 -0.80344 -0.71171 -0.04327 Iteration 1 RMS(Cart)= 0.00319429 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70160 -0.00005 -0.00021 0.00001 -0.00020 2.70140 R2 2.05418 0.00000 0.00002 -0.00001 0.00001 2.05419 R3 2.06438 0.00001 0.00004 -0.00001 0.00003 2.06441 R4 2.06435 0.00001 0.00004 -0.00001 0.00003 2.06437 R5 2.56935 -0.00003 -0.00019 0.00004 -0.00014 2.56921 R6 2.64773 0.00002 0.00009 -0.00001 0.00008 2.64780 R7 2.63748 0.00001 0.00003 0.00002 0.00004 2.63752 R8 2.60998 -0.00001 -0.00012 0.00004 -0.00008 2.60990 R9 2.04687 0.00000 0.00000 0.00001 0.00002 2.04688 R10 2.65723 0.00002 0.00007 0.00003 0.00010 2.65733 R11 2.04480 0.00000 0.00002 -0.00003 -0.00000 2.04480 R12 2.64526 0.00001 0.00010 -0.00002 0.00008 2.64534 R13 2.77184 -0.00003 -0.00024 0.00002 -0.00022 2.77162 R14 2.62826 -0.00000 -0.00010 0.00006 -0.00004 2.62822 R15 2.04909 -0.00000 0.00003 -0.00002 0.00000 2.04909 R16 2.04197 -0.00000 0.00004 -0.00005 -0.00001 2.04196 R17 2.54639 0.00002 0.00010 0.00007 0.00017 2.54656 R18 2.05438 0.00000 0.00002 -0.00001 0.00001 2.05440 R19 2.77229 -0.00004 -0.00028 0.00004 -0.00024 2.77205 R20 2.05285 0.00000 0.00002 -0.00002 0.00000 2.05285 R21 2.65745 0.00002 0.00008 0.00004 0.00012 2.65757 R22 2.65752 0.00002 0.00011 -0.00001 0.00010 2.65762 R23 2.61377 -0.00001 -0.00024 0.00015 -0.00008 2.61369 R24 2.04686 -0.00000 0.00005 -0.00006 -0.00001 2.04685 R25 2.62998 0.00001 0.00012 -0.00005 0.00006 2.63004 R26 2.04104 0.00000 0.00010 -0.00008 0.00002 2.04106 R27 2.63346 0.00000 0.00009 -0.00003 0.00006 2.63352 R28 2.75084 0.00005 -0.00025 0.00031 0.00006 2.75091 R29 2.61147 -0.00001 -0.00022 0.00015 -0.00007 2.61140 R30 2.04115 0.00000 0.00011 -0.00009 0.00002 2.04117 R31 2.04288 0.00000 0.00001 -0.00002 -0.00002 2.04286 R32 2.32806 -0.00004 -0.00022 0.00014 -0.00007 2.32799 R33 2.32799 -0.00004 -0.00021 0.00014 -0.00008 2.32791 A1 1.84575 0.00000 0.00020 -0.00018 0.00002 1.84577 A2 1.93836 0.00001 0.00008 0.00003 0.00011 1.93848 A3 1.93833 0.00001 0.00006 0.00005 0.00010 1.93843 A4 1.91209 -0.00001 -0.00013 0.00005 -0.00008 1.91201 A5 1.91223 -0.00001 -0.00012 0.00005 -0.00007 1.91215 A6 1.91580 -0.00001 -0.00009 0.00000 -0.00009 1.91571 A7 2.06778 0.00001 0.00011 -0.00002 0.00009 2.06787 A8 2.02374 -0.00000 0.00006 -0.00007 -0.00000 2.02373 A9 2.17553 -0.00000 0.00001 0.00001 0.00002 2.17555 A10 2.08383 0.00000 -0.00008 0.00006 -0.00001 2.08382 A11 2.10158 -0.00000 0.00007 -0.00006 0.00002 2.10159 A12 2.07389 -0.00000 -0.00021 0.00012 -0.00008 2.07381 A13 2.10767 0.00001 0.00013 -0.00006 0.00007 2.10774 A14 2.11693 0.00000 0.00002 0.00001 0.00003 2.11696 A15 2.07370 0.00000 0.00001 -0.00004 -0.00003 2.07367 A16 2.09231 -0.00000 -0.00003 0.00003 0.00000 2.09231 A17 2.04780 0.00000 -0.00010 0.00004 -0.00007 2.04774 A18 2.15871 0.00001 0.00023 0.00001 0.00023 2.15894 A19 2.07486 -0.00001 -0.00012 -0.00005 -0.00017 2.07469 A20 2.13075 -0.00000 0.00009 -0.00004 0.00005 2.13080 A21 2.08118 -0.00000 -0.00008 0.00003 -0.00005 2.08112 A22 2.07121 0.00000 -0.00001 0.00002 0.00001 2.07122 A23 2.08470 -0.00000 0.00000 -0.00001 -0.00001 2.08469 A24 2.11525 0.00000 -0.00000 0.00001 0.00000 2.11525 A25 2.08319 0.00000 0.00000 0.00000 0.00001 2.08319 A26 2.29402 0.00001 0.00054 -0.00001 0.00053 2.29455 A27 1.98250 -0.00000 -0.00025 0.00001 -0.00024 1.98226 A28 2.00636 -0.00001 -0.00029 0.00000 -0.00029 2.00607 A29 2.28326 0.00002 0.00053 0.00002 0.00054 2.28380 A30 2.01871 -0.00001 -0.00034 0.00000 -0.00034 2.01837 A31 1.98113 -0.00000 -0.00019 -0.00002 -0.00021 1.98092 A32 2.07103 -0.00002 -0.00018 -0.00005 -0.00024 2.07080 A33 2.14906 0.00002 0.00029 0.00004 0.00033 2.14940 A34 2.06054 -0.00000 -0.00011 0.00001 -0.00009 2.06044 A35 2.11986 0.00000 0.00005 0.00002 0.00007 2.11993 A36 2.08264 -0.00000 0.00002 -0.00008 -0.00006 2.08258 A37 2.08066 0.00000 -0.00007 0.00006 -0.00001 2.08065 A38 2.07341 -0.00001 0.00014 -0.00014 -0.00000 2.07341 A39 2.11355 0.00001 0.00026 -0.00016 0.00010 2.11365 A40 2.09622 0.00000 -0.00040 0.00030 -0.00010 2.09612 A41 2.11846 0.00002 -0.00025 0.00021 -0.00004 2.11842 A42 2.08245 -0.00001 0.00013 -0.00012 0.00002 2.08246 A43 2.08222 -0.00001 0.00012 -0.00009 0.00003 2.08225 A44 2.07883 -0.00000 0.00018 -0.00013 0.00005 2.07888 A45 2.09339 -0.00000 -0.00039 0.00028 -0.00011 2.09328 A46 2.11093 0.00001 0.00021 -0.00015 0.00006 2.11099 A47 2.11474 -0.00000 -0.00000 0.00002 0.00002 2.11476 A48 2.09068 0.00000 0.00010 -0.00005 0.00005 2.09073 A49 2.07761 -0.00000 -0.00009 0.00002 -0.00007 2.07754 A50 2.06673 -0.00002 -0.00013 0.00007 -0.00006 2.06667 A51 2.06632 -0.00002 -0.00010 0.00006 -0.00004 2.06627 A52 2.15013 0.00003 0.00023 -0.00013 0.00011 2.15024 D1 3.13686 0.00000 0.00005 -0.00004 0.00001 3.13688 D2 -1.07340 -0.00000 0.00006 -0.00007 -0.00001 -1.07341 D3 1.06380 0.00000 0.00005 -0.00002 0.00003 1.06383 D4 3.13251 0.00000 0.00000 0.00005 0.00005 3.13256 D5 0.00495 -0.00000 -0.00001 0.00003 0.00002 0.00497 D6 3.13400 -0.00000 -0.00004 -0.00004 -0.00008 3.13392 D7 -0.01848 -0.00000 -0.00002 -0.00002 -0.00004 -0.01853 D8 -0.02084 0.00000 -0.00003 -0.00002 -0.00006 -0.02089 D9 3.10986 0.00000 -0.00001 -0.00001 -0.00002 3.10984 D10 3.13408 0.00000 0.00002 0.00004 0.00006 3.13415 D11 0.00364 0.00000 0.00008 0.00000 0.00008 0.00372 D12 0.00697 -0.00000 0.00001 0.00002 0.00003 0.00700 D13 -3.12347 -0.00000 0.00006 -0.00001 0.00005 -3.12342 D14 0.00246 0.00000 0.00005 -0.00000 0.00005 0.00251 D15 3.12018 0.00000 -0.00006 0.00000 -0.00006 3.12013 D16 -3.12803 0.00000 0.00003 -0.00002 0.00001 -3.12802 D17 -0.01030 0.00000 -0.00008 -0.00002 -0.00009 -0.01040 D18 0.02879 -0.00000 -0.00005 0.00003 -0.00002 0.02877 D19 3.10481 0.00000 -0.00005 -0.00007 -0.00012 3.10469 D20 -3.08868 -0.00000 0.00006 0.00002 0.00009 -3.08860 D21 -0.01266 0.00000 0.00006 -0.00007 -0.00001 -0.01267 D22 -0.04318 0.00000 0.00002 -0.00003 -0.00001 -0.04319 D23 3.10822 0.00000 0.00005 -0.00010 -0.00005 3.10817 D24 -3.12247 -0.00000 0.00001 0.00006 0.00007 -3.12240 D25 0.02893 -0.00000 0.00004 -0.00001 0.00003 0.02896 D26 0.55363 -0.00002 -0.00202 0.00013 -0.00189 0.55173 D27 -2.55962 -0.00002 -0.00185 0.00007 -0.00178 -2.56139 D28 -2.65449 -0.00001 -0.00203 0.00003 -0.00199 -2.65648 D29 0.51545 -0.00001 -0.00185 -0.00003 -0.00187 0.51358 D30 0.02584 -0.00000 -0.00001 0.00000 -0.00000 0.02584 D31 -3.12670 -0.00000 -0.00006 0.00004 -0.00002 -3.12672 D32 -3.12551 0.00000 -0.00003 0.00007 0.00004 -3.12547 D33 0.00514 0.00000 -0.00008 0.00011 0.00002 0.00516 D34 0.14334 -0.00000 0.00050 0.00009 0.00059 0.14393 D35 -3.01334 -0.00000 0.00025 0.00006 0.00031 -3.01303 D36 -3.02690 -0.00000 0.00032 0.00015 0.00047 -3.02643 D37 0.09960 -0.00000 0.00007 0.00012 0.00019 0.09979 D38 -2.62785 -0.00002 -0.00285 -0.00012 -0.00298 -2.63083 D39 0.59205 -0.00002 -0.00284 -0.00016 -0.00300 0.58905 D40 0.52858 -0.00002 -0.00260 -0.00010 -0.00270 0.52587 D41 -2.53471 -0.00002 -0.00259 -0.00014 -0.00273 -2.53744 D42 -3.10305 -0.00000 0.00009 -0.00012 -0.00002 -3.10307 D43 0.04643 -0.00000 0.00009 -0.00013 -0.00003 0.04640 D44 -0.03576 0.00000 0.00010 -0.00008 0.00002 -0.03574 D45 3.11372 0.00000 0.00010 -0.00009 0.00001 3.11373 D46 3.08809 0.00000 -0.00009 0.00010 0.00001 3.08810 D47 -0.03385 0.00000 0.00002 0.00010 0.00011 -0.03374 D48 0.02437 -0.00000 -0.00008 0.00007 -0.00001 0.02436 D49 -3.09758 -0.00000 0.00003 0.00006 0.00010 -3.09749 D50 0.02046 -0.00000 -0.00006 0.00003 -0.00003 0.02043 D51 -3.12580 -0.00000 -0.00008 0.00006 -0.00002 -3.12582 D52 -3.12902 -0.00000 -0.00006 0.00004 -0.00002 -3.12904 D53 0.00791 -0.00000 -0.00008 0.00007 -0.00001 0.00790 D54 0.00701 0.00000 -0.00001 0.00004 0.00003 0.00704 D55 3.13718 0.00000 0.00000 0.00004 0.00005 3.13723 D56 -3.12996 -0.00000 0.00001 0.00001 0.00002 -3.12995 D57 0.00021 0.00000 0.00002 0.00001 0.00003 0.00024 D58 -0.01800 0.00000 0.00003 -0.00005 -0.00002 -0.01802 D59 3.11466 0.00000 0.00003 -0.00003 0.00000 3.11466 D60 3.13501 -0.00000 0.00002 -0.00005 -0.00003 3.13498 D61 -0.01551 0.00000 0.00002 -0.00003 -0.00001 -0.01553 D62 0.00163 -0.00000 -0.00020 -0.00035 -0.00056 0.00107 D63 -3.14048 -0.00000 -0.00038 -0.00016 -0.00054 -3.14102 D64 3.13204 -0.00000 -0.00019 -0.00035 -0.00054 3.13150 D65 -0.01007 -0.00000 -0.00037 -0.00016 -0.00053 -0.01060 D66 0.00176 0.00000 0.00001 -0.00001 0.00001 0.00177 D67 3.12386 0.00000 -0.00009 -0.00000 -0.00010 3.12376 D68 -3.13080 -0.00000 0.00002 -0.00003 -0.00001 -3.13082 D69 -0.00871 -0.00000 -0.00009 -0.00002 -0.00011 -0.00882 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010536 0.001800 NO RMS Displacement 0.003195 0.001200 NO Predicted change in Energy=-1.765134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008776 0.018889 -0.027755 2 8 0 -0.001016 -0.000172 1.401603 3 6 0 1.189531 -0.002099 2.058120 4 6 0 1.118086 -0.009731 3.457434 5 6 0 2.271933 -0.021399 4.216342 6 6 0 3.542485 -0.022923 3.613776 7 6 0 3.590640 0.023625 2.215526 8 6 0 2.438791 0.019015 1.436082 9 1 0 2.527600 0.042180 0.359427 10 1 0 4.554348 0.055430 1.719512 11 6 0 4.800442 0.009956 4.367178 12 6 0 5.129527 -0.485148 5.576536 13 6 0 4.388286 -1.363908 6.487667 14 6 0 4.618874 -1.250325 7.870304 15 6 0 3.985938 -2.079760 8.778275 16 6 0 3.122053 -3.061012 8.300952 17 6 0 2.893404 -3.224900 6.936040 18 6 0 3.523379 -2.379618 6.042590 19 1 0 3.358213 -2.518444 4.983304 20 1 0 2.237505 -4.010172 6.589848 21 7 0 2.454122 -3.943784 9.246306 22 8 0 2.676467 -3.791318 10.448363 23 8 0 1.693593 -4.806624 8.805139 24 1 0 4.156304 -1.977949 9.839965 25 1 0 5.301624 -0.492031 8.233689 26 1 0 6.111436 -0.205518 5.947698 27 1 0 5.595807 0.552171 3.861934 28 1 0 2.186858 -0.006743 5.294955 29 1 0 0.143837 0.003986 3.930611 30 1 0 -1.035312 0.012010 -0.330186 31 1 0 0.492728 0.922667 -0.405110 32 1 0 0.511496 -0.864203 -0.428756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429519 0.000000 3 C 2.396977 1.359566 0.000000 4 C 3.657586 2.340710 1.401158 0.000000 5 C 4.809976 3.617942 2.414517 1.381102 0.000000 6 C 5.074406 4.177395 2.820796 2.429470 1.406197 7 C 4.226356 3.682802 2.406401 2.767124 2.396723 8 C 2.836863 2.440126 1.395718 2.414737 2.785556 9 H 2.548514 2.735292 2.162856 3.403979 3.865903 10 H 4.869959 4.566782 3.382301 3.851300 3.383708 11 C 6.501967 5.643468 4.286090 3.793121 2.533197 12 C 7.608169 6.632326 5.304353 4.561609 3.198599 13 C 7.971384 6.855202 5.630936 4.659433 3.382336 14 C 9.232728 8.046761 6.862940 5.767843 4.513295 15 C 9.887787 8.639200 7.569482 6.389127 5.290170 16 C 9.409870 8.168434 7.215576 6.065135 5.161975 17 C 8.205955 7.028978 6.089642 5.058633 4.247988 18 C 7.413121 6.294591 5.193789 4.252626 3.234578 19 H 6.539687 5.518577 4.426271 3.693249 2.829040 20 H 8.061839 6.928850 6.139989 5.202753 4.641663 21 N 10.377414 9.116970 8.294943 7.125503 6.381131 22 O 11.462255 10.167869 9.325520 8.099508 7.294794 23 O 10.205107 8.988104 8.298180 7.206895 6.655067 24 H 10.888584 9.612537 8.559371 7.337666 6.245324 25 H 9.824802 8.662408 7.435522 6.367669 5.053671 26 H 8.543937 7.620447 6.276571 5.583304 4.215836 27 H 6.828542 6.138627 4.793353 4.530931 3.391566 28 H 5.751169 4.465986 3.387002 2.125739 1.082062 29 H 3.960698 2.533156 2.144699 1.083164 2.147343 30 H 1.087029 2.017179 3.264067 4.357024 5.622269 31 H 1.092438 2.087972 2.721806 4.022398 5.041295 32 H 1.092420 2.087926 2.717997 4.024991 5.038492 6 7 8 9 10 6 C 0.000000 7 C 1.399853 0.000000 8 C 2.441772 1.390795 0.000000 9 H 3.409548 2.139043 1.080560 0.000000 10 H 2.149010 1.084331 2.134769 2.440843 0.000000 11 C 1.466680 2.468484 3.764147 4.607485 2.659467 12 C 2.566083 3.731409 4.963628 5.853745 3.936965 13 C 3.282205 4.562091 5.588517 6.557024 4.977690 14 C 4.558855 5.886997 6.911093 7.902992 6.288196 15 C 5.576673 6.902910 7.791427 8.803771 7.396504 16 C 5.601461 6.838638 7.555121 8.546988 7.421525 17 C 4.659550 5.772548 6.401500 7.352515 6.382121 18 C 3.384304 4.519571 5.305628 6.257398 5.067678 19 H 2.852576 3.765200 4.457221 5.350416 4.325263 20 H 5.143747 6.102228 6.544935 7.438001 6.754040 21 N 6.948603 8.152538 8.758060 9.740120 8.778228 22 O 7.852538 9.119709 9.787560 10.793725 9.721972 23 O 7.297427 8.387675 8.839973 9.774279 9.057019 24 H 6.554718 7.903059 8.806984 9.829252 8.380622 25 H 4.965705 6.277870 7.393541 8.365679 6.579714 26 H 3.475635 4.509548 5.821805 6.643343 4.513333 27 H 2.146729 2.647775 4.016935 4.684180 2.433385 28 H 2.159710 3.384437 3.867175 4.947518 4.288667 29 H 3.413490 3.849981 3.389648 4.293848 4.933985 30 H 6.042540 5.280172 3.897325 3.629162 5.953776 31 H 5.132894 4.156088 2.827319 2.345309 4.665070 32 H 5.122179 4.154708 2.823502 2.346793 4.669629 11 12 13 14 15 11 C 0.000000 12 C 1.347581 0.000000 13 C 2.560049 1.466907 0.000000 14 C 3.727355 2.471363 1.406328 0.000000 15 C 4.948547 3.755226 2.433355 1.383106 0.000000 16 C 5.265208 4.252937 2.787743 2.388413 1.391758 17 C 4.549741 3.788765 2.428787 2.783710 2.428746 18 C 3.185586 2.527041 1.406352 2.411628 2.790672 19 H 2.975306 2.761119 2.158035 3.395905 3.871472 20 H 5.260261 4.670802 3.411601 3.863579 3.401870 21 N 6.703967 5.708517 4.243447 3.719442 2.457661 22 O 7.479423 6.378319 4.950733 4.108038 2.726414 23 O 7.248962 6.395677 4.948166 4.698771 3.562492 24 H 5.858164 4.620870 3.415957 2.150109 1.080081 25 H 3.931041 2.662728 2.154750 1.083146 2.132719 26 H 2.064747 1.086323 2.145385 2.648732 4.005334 27 H 1.087140 2.057500 3.467555 4.502269 5.804236 28 H 2.773422 2.994572 2.847937 3.754147 4.434818 29 H 4.677028 5.273085 5.140527 6.092654 6.527143 30 H 7.491412 8.552297 8.819959 10.040486 10.609077 31 H 6.493394 7.698178 8.241006 9.498919 10.273833 32 H 6.493088 7.585080 7.944565 9.267905 9.915582 16 17 18 19 20 16 C 0.000000 17 C 1.393601 0.000000 18 C 2.392814 1.381891 0.000000 19 H 3.370006 2.127982 1.081037 0.000000 20 H 2.147372 1.080141 2.147480 2.462158 0.000000 21 N 1.455717 2.459083 3.722059 4.584993 2.666102 22 O 2.311551 3.564309 4.703295 5.652597 3.889565 23 O 2.311247 2.726706 4.107329 4.755329 2.416131 24 H 2.147385 3.403319 3.870657 4.951388 4.286605 25 H 3.369677 3.866781 3.395004 4.295137 4.946550 26 H 4.756896 4.522081 3.381383 3.722892 5.467641 27 H 6.235337 5.569504 4.200667 3.961436 6.287661 28 H 4.386247 3.680884 2.824143 2.788879 4.207940 29 H 6.112599 5.197926 4.643633 4.219363 5.250567 30 H 10.060998 8.871890 8.192302 7.344347 8.647320 31 H 9.928674 8.766872 7.852564 7.006229 8.735364 32 H 9.372768 8.092380 7.297002 6.334880 7.882705 21 22 23 24 25 21 N 0.000000 22 O 1.231918 0.000000 23 O 1.231879 2.167273 0.000000 24 H 2.667276 2.418341 3.890657 0.000000 25 H 4.587839 4.762513 5.653332 2.469784 0.000000 26 H 6.183154 6.701713 6.989455 4.702531 2.442056 27 H 7.686043 8.412460 8.269173 6.649100 4.504347 28 H 5.584344 6.412514 5.966872 5.331180 4.309690 29 H 7.012769 7.956107 7.021733 7.412720 6.735375 30 H 10.933144 12.017475 10.682711 11.590719 10.665400 31 H 10.985411 12.032798 10.913090 11.260414 9.987777 32 H 10.337526 11.470258 10.109642 10.953159 9.905645 26 27 28 29 30 26 H 0.000000 27 H 2.278239 0.000000 28 H 3.983453 3.739902 0.000000 29 H 6.302758 5.479890 2.456722 0.000000 30 H 9.514996 7.863675 6.482665 4.420955 0.000000 31 H 8.555749 6.662308 6.018690 4.445692 1.780398 32 H 8.511895 6.801938 6.025193 4.460158 1.780472 31 32 31 H 0.000000 32 H 1.787125 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.857350 -1.829223 -0.178079 2 8 0 -4.579454 -1.835805 0.462595 3 6 0 -3.754100 -0.772049 0.273827 4 6 0 -2.520060 -0.828524 0.935037 5 6 0 -1.607005 0.198904 0.800256 6 6 0 -1.886207 1.324521 0.005006 7 6 0 -3.139915 1.378011 -0.615433 8 6 0 -4.064186 0.344788 -0.503701 9 1 0 -5.013918 0.426240 -1.012605 10 1 0 -3.399849 2.246513 -1.210337 11 6 0 -0.975257 2.464873 -0.139619 12 6 0 0.369914 2.541283 -0.114120 13 6 0 1.390538 1.487915 -0.090462 14 6 0 2.621127 1.755389 0.535530 15 6 0 3.640628 0.820877 0.552477 16 6 0 3.442737 -0.398877 -0.087859 17 6 0 2.248887 -0.687418 -0.746333 18 6 0 1.235231 0.251791 -0.742920 19 1 0 0.315939 0.033489 -1.268171 20 1 0 2.129533 -1.631736 -1.256944 21 7 0 4.510256 -1.388563 -0.081731 22 8 0 5.562570 -1.112071 0.496032 23 8 0 4.316980 -2.462081 -0.654208 24 1 0 4.578244 1.026954 1.047435 25 1 0 2.772233 2.711441 1.021677 26 1 0 0.784063 3.545503 -0.125129 27 1 0 -1.486107 3.416100 -0.266399 28 1 0 -0.670243 0.138027 1.338428 29 1 0 -2.301194 -1.685834 1.559826 30 1 0 -6.334418 -2.763955 0.105318 31 1 0 -6.465092 -0.989416 0.166584 32 1 0 -5.751633 -1.787294 -1.264563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7650899 0.1564856 0.1352062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.7178116268 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.70D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000021 -0.000000 0.000021 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. Inv3: Mode=1 IEnd= 18945507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1871 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2510 235. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -859.997003297 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000008067 -0.000001621 0.000002199 2 8 -0.000000542 0.000001542 -0.000004967 3 6 0.000013371 -0.000002548 0.000004217 4 6 -0.000003007 0.000000967 -0.000001734 5 6 -0.000000218 -0.000000400 -0.000000604 6 6 0.000003829 0.000003955 0.000002396 7 6 0.000002689 0.000000421 0.000002813 8 6 -0.000008912 -0.000000914 -0.000002424 9 1 -0.000001659 -0.000001961 -0.000001065 10 1 -0.000001396 -0.000001948 -0.000001039 11 6 -0.000003648 -0.000007027 -0.000013677 12 6 -0.000005343 0.000000043 0.000017529 13 6 0.000003436 -0.000004516 -0.000017296 14 6 0.000007633 0.000004239 -0.000003953 15 6 -0.000020608 -0.000025253 0.000020419 16 6 0.000032787 0.000044183 -0.000045368 17 6 -0.000015415 -0.000020795 0.000031794 18 6 0.000004787 0.000011898 0.000001852 19 1 0.000000061 -0.000002658 0.000001776 20 1 0.000002170 0.000004833 -0.000003680 21 7 -0.000008645 -0.000009439 0.000012848 22 8 0.000003696 0.000003562 0.000010296 23 8 -0.000007457 -0.000002517 -0.000002265 24 1 0.000004762 0.000006690 -0.000004344 25 1 0.000002245 0.000000768 -0.000002538 26 1 -0.000001412 0.000003305 -0.000000368 27 1 0.000001253 -0.000003789 -0.000000908 28 1 0.000000111 0.000000850 -0.000001115 29 1 0.000003387 0.000000890 0.000001491 30 1 -0.000001083 -0.000000567 -0.000003446 31 1 0.000000773 -0.000001409 -0.000000110 32 1 0.000000422 -0.000000786 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045368 RMS 0.000010525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025542 RMS 0.000005369 Search for a local minimum. Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 DE= -2.02D-07 DEPred=-1.77D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.10D-03 DXMaxT set to 5.22D-02 ITU= 0 0 -1 1 1 -1 -1 1 0 Eigenvalues --- 0.00530 0.00820 0.01201 0.01403 0.01764 Eigenvalues --- 0.01818 0.01865 0.02009 0.02024 0.02070 Eigenvalues --- 0.02092 0.02132 0.02150 0.02154 0.02160 Eigenvalues --- 0.02177 0.02185 0.02191 0.02206 0.02223 Eigenvalues --- 0.02225 0.02233 0.02254 0.02262 0.02267 Eigenvalues --- 0.03683 0.10118 0.10686 0.11580 0.14499 Eigenvalues --- 0.15930 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16012 0.16024 Eigenvalues --- 0.16087 0.16369 0.21414 0.21983 0.22013 Eigenvalues --- 0.22062 0.22949 0.23148 0.23970 0.24422 Eigenvalues --- 0.24716 0.24983 0.24998 0.25001 0.25031 Eigenvalues --- 0.27321 0.30943 0.34352 0.34363 0.35095 Eigenvalues --- 0.35125 0.35205 0.35445 0.35551 0.35659 Eigenvalues --- 0.35698 0.35815 0.35859 0.35910 0.35934 Eigenvalues --- 0.35983 0.38845 0.39496 0.41722 0.42292 Eigenvalues --- 0.42423 0.42924 0.43922 0.45682 0.45830 Eigenvalues --- 0.45963 0.46634 0.46775 0.47713 0.48410 Eigenvalues --- 0.49978 0.52848 0.57636 0.86814 0.92299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.92890150D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.34164 -0.40791 0.06627 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104390 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70140 0.00000 -0.00005 0.00003 -0.00003 2.70137 R2 2.05419 0.00000 0.00000 0.00000 0.00001 2.05419 R3 2.06441 0.00000 0.00001 -0.00000 0.00001 2.06441 R4 2.06437 0.00000 0.00001 -0.00000 0.00000 2.06438 R5 2.56921 0.00001 -0.00005 0.00003 -0.00001 2.56920 R6 2.64780 0.00000 0.00003 -0.00001 0.00002 2.64782 R7 2.63752 -0.00001 0.00001 -0.00003 -0.00001 2.63751 R8 2.60990 0.00000 -0.00002 0.00001 -0.00001 2.60989 R9 2.04688 -0.00000 0.00001 -0.00001 -0.00001 2.04688 R10 2.65733 -0.00000 0.00003 -0.00002 0.00001 2.65734 R11 2.04480 -0.00000 -0.00000 0.00000 -0.00000 2.04480 R12 2.64534 0.00000 0.00003 -0.00001 0.00002 2.64536 R13 2.77162 -0.00000 -0.00007 0.00001 -0.00006 2.77157 R14 2.62822 0.00000 -0.00001 0.00001 -0.00000 2.62822 R15 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R16 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 R17 2.54656 0.00001 0.00006 -0.00001 0.00005 2.54661 R18 2.05440 -0.00000 0.00000 -0.00000 0.00000 2.05440 R19 2.77205 -0.00001 -0.00008 0.00001 -0.00007 2.77198 R20 2.05285 -0.00000 -0.00000 0.00000 -0.00000 2.05285 R21 2.65757 0.00000 0.00004 -0.00001 0.00003 2.65761 R22 2.65762 -0.00000 0.00004 -0.00003 0.00001 2.65763 R23 2.61369 0.00001 -0.00003 0.00003 0.00000 2.61369 R24 2.04685 0.00000 -0.00000 0.00001 0.00000 2.04685 R25 2.63004 -0.00002 0.00003 -0.00006 -0.00003 2.63001 R26 2.04106 -0.00000 0.00001 -0.00001 -0.00001 2.04105 R27 2.63352 -0.00002 0.00002 -0.00006 -0.00004 2.63349 R28 2.75091 0.00003 0.00001 0.00007 0.00007 2.75098 R29 2.61140 0.00001 -0.00003 0.00004 0.00001 2.61141 R30 2.04117 -0.00000 0.00001 -0.00001 -0.00001 2.04117 R31 2.04286 -0.00000 -0.00001 0.00000 -0.00001 2.04286 R32 2.32799 0.00001 -0.00002 0.00002 0.00000 2.32799 R33 2.32791 0.00001 -0.00002 0.00002 0.00000 2.32791 A1 1.84577 0.00001 0.00001 0.00006 0.00007 1.84584 A2 1.93848 -0.00000 0.00003 -0.00004 -0.00000 1.93847 A3 1.93843 -0.00000 0.00003 -0.00004 -0.00001 1.93842 A4 1.91201 -0.00000 -0.00003 0.00002 -0.00001 1.91200 A5 1.91215 -0.00000 -0.00002 0.00002 -0.00001 1.91215 A6 1.91571 -0.00000 -0.00003 -0.00000 -0.00003 1.91568 A7 2.06787 0.00000 0.00003 -0.00001 0.00002 2.06789 A8 2.02373 0.00000 0.00000 0.00001 0.00001 2.02375 A9 2.17555 -0.00000 0.00000 -0.00002 -0.00002 2.17554 A10 2.08382 0.00000 -0.00000 0.00001 0.00000 2.08382 A11 2.10159 0.00000 0.00001 0.00000 0.00001 2.10160 A12 2.07381 0.00000 -0.00002 0.00002 0.00000 2.07381 A13 2.10774 -0.00000 0.00002 -0.00003 -0.00001 2.10773 A14 2.11696 -0.00000 0.00001 -0.00001 0.00000 2.11696 A15 2.07367 -0.00000 -0.00001 0.00001 -0.00001 2.07366 A16 2.09231 0.00000 0.00001 -0.00000 0.00001 2.09232 A17 2.04774 -0.00000 -0.00002 0.00000 -0.00002 2.04772 A18 2.15894 0.00001 0.00009 -0.00001 0.00007 2.15901 A19 2.07469 -0.00001 -0.00007 0.00001 -0.00006 2.07464 A20 2.13080 0.00000 0.00002 0.00000 0.00002 2.13082 A21 2.08112 -0.00000 -0.00002 0.00001 -0.00001 2.08111 A22 2.07122 -0.00000 0.00000 -0.00001 -0.00001 2.07122 A23 2.08469 -0.00000 -0.00000 -0.00001 -0.00001 2.08468 A24 2.11525 -0.00000 0.00000 -0.00001 -0.00000 2.11525 A25 2.08319 0.00000 0.00000 0.00001 0.00001 2.08321 A26 2.29455 0.00002 0.00020 -0.00001 0.00019 2.29474 A27 1.98226 -0.00001 -0.00009 0.00001 -0.00008 1.98218 A28 2.00607 -0.00001 -0.00011 -0.00000 -0.00011 2.00596 A29 2.28380 0.00002 0.00020 -0.00000 0.00019 2.28400 A30 2.01837 -0.00001 -0.00012 -0.00000 -0.00012 2.01825 A31 1.98092 -0.00001 -0.00008 0.00001 -0.00007 1.98085 A32 2.07080 -0.00001 -0.00009 -0.00002 -0.00010 2.07069 A33 2.14940 0.00002 0.00012 0.00002 0.00013 2.14953 A34 2.06044 -0.00000 -0.00003 -0.00000 -0.00003 2.06041 A35 2.11993 0.00000 0.00002 0.00000 0.00002 2.11995 A36 2.08258 -0.00000 -0.00002 -0.00001 -0.00003 2.08255 A37 2.08065 0.00000 -0.00001 0.00001 0.00001 2.08066 A38 2.07341 -0.00001 -0.00000 -0.00003 -0.00004 2.07337 A39 2.11365 -0.00000 0.00002 -0.00004 -0.00001 2.11364 A40 2.09612 0.00001 -0.00002 0.00007 0.00005 2.09617 A41 2.11842 0.00002 -0.00001 0.00006 0.00005 2.11847 A42 2.08246 -0.00001 0.00000 -0.00003 -0.00002 2.08244 A43 2.08225 -0.00001 0.00001 -0.00004 -0.00003 2.08222 A44 2.07888 -0.00001 0.00001 -0.00004 -0.00002 2.07886 A45 2.09328 0.00001 -0.00002 0.00006 0.00004 2.09332 A46 2.11099 -0.00000 0.00001 -0.00003 -0.00002 2.11098 A47 2.11476 0.00000 0.00001 0.00001 0.00001 2.11477 A48 2.09073 0.00000 0.00002 -0.00000 0.00002 2.09075 A49 2.07754 -0.00000 -0.00003 -0.00000 -0.00003 2.07750 A50 2.06667 -0.00000 0.00000 -0.00001 -0.00001 2.06666 A51 2.06627 -0.00000 0.00001 -0.00001 -0.00001 2.06627 A52 2.15024 0.00000 -0.00001 0.00002 0.00001 2.15025 D1 3.13688 -0.00000 0.00000 -0.00004 -0.00004 3.13684 D2 -1.07341 0.00000 -0.00000 -0.00001 -0.00001 -1.07342 D3 1.06383 -0.00000 0.00001 -0.00007 -0.00006 1.06377 D4 3.13256 0.00000 0.00001 0.00002 0.00003 3.13259 D5 0.00497 0.00000 0.00001 0.00004 0.00005 0.00502 D6 3.13392 0.00000 -0.00003 0.00001 -0.00002 3.13390 D7 -0.01853 0.00000 -0.00002 0.00001 -0.00000 -0.01853 D8 -0.02089 -0.00000 -0.00002 -0.00001 -0.00003 -0.02093 D9 3.10984 -0.00000 -0.00001 -0.00000 -0.00002 3.10982 D10 3.13415 -0.00000 0.00002 -0.00002 -0.00000 3.13414 D11 0.00372 -0.00000 0.00003 -0.00002 0.00001 0.00373 D12 0.00700 0.00000 0.00001 -0.00000 0.00001 0.00702 D13 -3.12342 0.00000 0.00002 -0.00000 0.00002 -3.12339 D14 0.00251 0.00000 0.00001 0.00001 0.00002 0.00253 D15 3.12013 -0.00000 -0.00003 0.00002 -0.00001 3.12012 D16 -3.12802 0.00000 0.00000 0.00001 0.00001 -3.12801 D17 -0.01040 -0.00000 -0.00004 0.00002 -0.00002 -0.01042 D18 0.02877 0.00000 0.00001 -0.00000 0.00001 0.02878 D19 3.10469 -0.00000 -0.00005 0.00000 -0.00005 3.10465 D20 -3.08860 0.00000 0.00005 -0.00001 0.00004 -3.08856 D21 -0.01267 -0.00000 -0.00001 -0.00001 -0.00002 -0.01269 D22 -0.04319 -0.00000 -0.00002 -0.00000 -0.00003 -0.04321 D23 3.10817 -0.00000 -0.00003 0.00001 -0.00003 3.10814 D24 -3.12240 -0.00000 0.00003 -0.00001 0.00002 -3.12237 D25 0.02896 0.00000 0.00002 0.00000 0.00002 0.02898 D26 0.55173 -0.00000 -0.00055 0.00006 -0.00049 0.55125 D27 -2.56139 0.00000 -0.00050 0.00011 -0.00039 -2.56178 D28 -2.65648 -0.00000 -0.00061 0.00007 -0.00054 -2.65702 D29 0.51358 -0.00000 -0.00056 0.00012 -0.00044 0.51314 D30 0.02584 0.00000 0.00001 0.00001 0.00002 0.02585 D31 -3.12672 0.00000 -0.00000 0.00001 0.00001 -3.12672 D32 -3.12547 0.00000 0.00002 -0.00000 0.00002 -3.12546 D33 0.00516 0.00000 0.00001 -0.00000 0.00001 0.00516 D34 0.14393 0.00000 0.00025 0.00001 0.00026 0.14420 D35 -3.01303 0.00000 0.00016 -0.00001 0.00015 -3.01288 D36 -3.02643 0.00000 0.00020 -0.00004 0.00016 -3.02627 D37 0.09979 0.00000 0.00011 -0.00006 0.00005 0.09984 D38 -2.63083 -0.00000 -0.00093 -0.00005 -0.00099 -2.63182 D39 0.58905 -0.00000 -0.00091 -0.00004 -0.00095 0.58810 D40 0.52587 -0.00000 -0.00084 -0.00003 -0.00087 0.52500 D41 -2.53744 -0.00000 -0.00081 -0.00002 -0.00083 -2.53827 D42 -3.10307 -0.00000 0.00000 0.00001 0.00001 -3.10306 D43 0.04640 -0.00000 0.00000 -0.00001 -0.00001 0.04639 D44 -0.03574 -0.00000 -0.00001 -0.00000 -0.00001 -0.03575 D45 3.11373 -0.00000 -0.00001 -0.00002 -0.00003 3.11370 D46 3.08810 -0.00000 -0.00001 0.00001 -0.00000 3.08810 D47 -0.03374 0.00000 0.00003 0.00002 0.00005 -0.03369 D48 0.02436 0.00000 0.00001 0.00003 0.00004 0.02440 D49 -3.09749 0.00000 0.00006 0.00003 0.00009 -3.09740 D50 0.02043 -0.00000 0.00000 -0.00002 -0.00002 0.02041 D51 -3.12582 0.00000 0.00000 -0.00000 -0.00000 -3.12582 D52 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D53 0.00790 0.00000 0.00000 0.00002 0.00002 0.00792 D54 0.00704 0.00000 0.00001 0.00002 0.00003 0.00707 D55 3.13723 0.00000 0.00001 0.00002 0.00003 3.13726 D56 -3.12995 0.00000 0.00001 0.00000 0.00001 -3.12993 D57 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D58 -0.01802 -0.00000 -0.00001 0.00000 -0.00001 -0.01803 D59 3.11466 -0.00000 -0.00001 -0.00002 -0.00003 3.11463 D60 3.13498 0.00000 -0.00001 0.00000 -0.00001 3.13497 D61 -0.01553 -0.00000 -0.00001 -0.00002 -0.00003 -0.01556 D62 0.00107 -0.00000 -0.00016 -0.00019 -0.00036 0.00071 D63 -3.14102 -0.00000 -0.00020 -0.00017 -0.00037 -3.14139 D64 3.13150 -0.00000 -0.00016 -0.00019 -0.00036 3.13114 D65 -0.01060 -0.00000 -0.00020 -0.00017 -0.00037 -0.01096 D66 0.00177 -0.00000 -0.00000 -0.00003 -0.00003 0.00174 D67 3.12376 -0.00000 -0.00004 -0.00003 -0.00008 3.12369 D68 -3.13082 -0.00000 -0.00000 0.00000 -0.00000 -3.13082 D69 -0.00882 -0.00000 -0.00005 -0.00000 -0.00005 -0.00888 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-1.961850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009173 0.019409 -0.028772 2 8 0 -0.000947 -0.000098 1.400564 3 6 0 1.189427 -0.002072 2.057379 4 6 0 1.117647 -0.010186 3.456682 5 6 0 2.271302 -0.021958 4.215867 6 6 0 3.542011 -0.023087 3.613613 7 6 0 3.590479 0.023973 2.215382 8 6 0 2.438826 0.019454 1.435650 9 1 0 2.527883 0.043017 0.359023 10 1 0 4.554300 0.056116 1.719613 11 6 0 4.799804 0.009761 4.367230 12 6 0 5.128863 -0.485163 5.576700 13 6 0 4.387949 -1.363974 6.487985 14 6 0 4.619537 -1.250800 7.870506 15 6 0 3.987020 -2.080272 8.778738 16 6 0 3.122524 -3.061132 8.301766 17 6 0 2.892857 -3.224665 6.937001 18 6 0 3.522454 -2.379361 6.043298 19 1 0 3.356541 -2.517970 4.984102 20 1 0 2.236508 -4.009675 6.591072 21 7 0 2.454968 -3.943946 9.247405 22 8 0 2.678493 -3.792068 10.449317 23 8 0 1.693571 -4.806198 8.806584 24 1 0 4.158181 -1.978744 9.840323 25 1 0 5.302772 -0.492787 8.233570 26 1 0 6.110729 -0.205295 5.947794 27 1 0 5.595229 0.551951 3.862056 28 1 0 2.185950 -0.007668 5.294462 29 1 0 0.143287 0.003234 3.929629 30 1 0 -1.034827 0.012450 -0.331518 31 1 0 0.493087 0.923374 -0.405733 32 1 0 0.512158 -0.863469 -0.429918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429505 0.000000 3 C 2.396975 1.359560 0.000000 4 C 3.657592 2.340722 1.401166 0.000000 5 C 4.809980 3.617946 2.414522 1.381094 0.000000 6 C 5.074419 4.177400 2.820807 2.429471 1.406204 7 C 4.226346 3.682778 2.406386 2.767109 2.396722 8 C 2.836855 2.440103 1.395710 2.414738 2.785567 9 H 2.548499 2.735261 2.162848 3.403981 3.865915 10 H 4.869946 4.566752 3.382283 3.851284 3.383705 11 C 6.501929 5.643440 4.286067 3.793122 2.533226 12 C 7.608360 6.632522 5.304540 4.561790 3.198761 13 C 7.972174 6.855978 5.631660 4.660088 3.382857 14 C 9.234039 8.048185 6.864212 5.769246 4.514492 15 C 9.889599 8.641091 7.571136 6.390840 5.291515 16 C 9.411724 8.170226 7.217137 6.066518 5.162918 17 C 8.207415 7.030226 6.090771 5.059335 4.248321 18 C 7.413992 6.295255 5.194426 4.252843 3.234537 19 H 6.540037 5.518529 4.426266 3.692512 2.828074 20 H 8.063304 6.929956 6.140979 5.203092 4.641626 21 N 10.379670 9.119122 8.296772 7.127087 6.382170 22 O 11.464859 10.170466 9.327701 8.101594 7.296262 23 O 10.207213 8.989947 8.299732 7.207973 6.655630 24 H 10.890635 9.614725 8.561247 7.339683 6.246905 25 H 9.826029 8.663842 7.436783 6.369210 5.055040 26 H 8.543935 7.620498 6.276610 5.583419 4.215967 27 H 6.828336 6.138476 4.793213 4.530901 3.391613 28 H 5.751167 4.465985 3.387004 2.125727 1.082061 29 H 3.960705 2.533177 2.144704 1.083161 2.147328 30 H 1.087032 2.017219 3.264100 4.357077 5.622312 31 H 1.092440 2.087960 2.721813 4.022420 5.041318 32 H 1.092422 2.087906 2.717968 4.024969 5.038457 6 7 8 9 10 6 C 0.000000 7 C 1.399863 0.000000 8 C 2.441793 1.390794 0.000000 9 H 3.409572 2.139051 1.080561 0.000000 10 H 2.149009 1.084330 2.134762 2.440848 0.000000 11 C 1.466650 2.468425 3.764104 4.607435 2.659380 12 C 2.566188 3.731528 4.963792 5.853907 3.937033 13 C 3.282622 4.562620 5.589191 6.557717 4.978123 14 C 4.559548 5.887651 6.912049 7.903882 6.288543 15 C 5.577504 6.903820 7.792733 8.805057 7.397108 16 C 5.602183 6.839658 7.556520 8.548479 7.422396 17 C 4.660087 5.773562 6.402759 7.353962 6.383186 18 C 3.384638 4.520352 5.306504 6.258440 5.068581 19 H 2.852557 3.765902 4.457829 5.351326 4.326365 20 H 5.144169 6.103296 6.546235 7.439600 6.755289 21 N 6.949418 8.153718 8.759699 9.741895 8.779257 22 O 7.853517 9.120942 9.789348 10.795582 9.722906 23 O 7.298070 8.388848 8.841550 9.776107 9.058203 24 H 6.555622 7.903980 8.808377 9.830587 8.381140 25 H 4.966377 6.278342 7.394342 8.366337 6.579753 26 H 3.475616 4.509448 5.821755 6.643252 4.513128 27 H 2.146648 2.647512 4.016700 4.683894 2.432992 28 H 2.159720 3.384440 3.867184 4.947529 4.288670 29 H 3.413486 3.849962 3.389645 4.293846 4.933964 30 H 6.042580 5.280179 3.897332 3.629144 5.953770 31 H 5.132920 4.156080 2.827307 2.345267 4.665049 32 H 5.122148 4.154663 2.823463 2.346762 4.669585 11 12 13 14 15 11 C 0.000000 12 C 1.347608 0.000000 13 C 2.560151 1.466868 0.000000 14 C 3.727526 2.471266 1.406344 0.000000 15 C 4.948763 3.755159 2.433387 1.383108 0.000000 16 C 5.265379 4.252881 2.787731 2.388375 1.391741 17 C 4.549910 3.788801 2.428804 2.783703 2.428749 18 C 3.185707 2.527103 1.406357 2.411624 2.790682 19 H 2.975392 2.761268 2.158049 3.395910 3.871478 20 H 5.260401 4.670851 3.411606 3.863569 3.401877 21 N 6.704190 5.708500 4.243474 3.719442 2.457665 22 O 7.479682 6.378270 4.950760 4.108036 2.726412 23 O 7.249138 6.395680 4.948180 4.698764 3.562494 24 H 5.858377 4.620767 3.415978 2.150101 1.080077 25 H 3.931172 2.662567 2.154746 1.083147 2.132725 26 H 2.064692 1.086323 2.145300 2.648311 4.004987 27 H 1.087140 2.057452 3.467535 4.502173 5.804197 28 H 2.773498 2.994727 2.848309 3.755492 4.436183 29 H 4.677039 5.273267 5.141168 6.094254 6.529100 30 H 7.491406 8.552528 8.820809 10.041954 10.611088 31 H 6.493357 7.698305 8.241679 9.500040 10.275406 32 H 6.493002 7.585284 7.945417 9.269176 9.917390 16 17 18 19 20 16 C 0.000000 17 C 1.393582 0.000000 18 C 2.392787 1.381896 0.000000 19 H 3.369967 2.127965 1.081034 0.000000 20 H 2.147377 1.080139 2.147472 2.462115 0.000000 21 N 1.455756 2.459080 3.722063 4.584974 2.666111 22 O 2.311581 3.564303 4.703298 5.652579 3.889570 23 O 2.311278 2.726696 4.107323 4.755295 2.416138 24 H 2.147396 3.403328 3.870664 4.951391 4.286623 25 H 3.369647 3.866773 3.394994 4.295139 4.946541 26 H 4.756716 4.522148 3.381545 3.723266 5.467786 27 H 6.235356 5.569644 4.200810 3.961708 6.287843 28 H 4.386877 3.680588 2.823460 2.787153 4.207115 29 H 6.114064 5.198438 4.643612 4.218221 5.250552 30 H 10.063005 8.873387 8.193159 7.344587 8.648779 31 H 9.930295 8.768174 7.853351 7.006607 8.736691 32 H 9.374755 8.094101 7.298105 6.335575 7.884561 21 22 23 24 25 21 N 0.000000 22 O 1.231919 0.000000 23 O 1.231879 2.167280 0.000000 24 H 2.667303 2.418366 3.890683 0.000000 25 H 4.587848 4.762523 5.653334 2.469779 0.000000 26 H 6.183003 6.701409 6.989440 4.702058 2.441356 27 H 7.686112 8.412483 8.269284 6.649001 4.504126 28 H 5.585017 6.413799 5.966853 5.332887 4.311412 29 H 7.014474 7.958513 7.022728 7.415114 6.737228 30 H 10.935607 12.020379 10.684963 11.593039 10.666825 31 H 10.987395 12.035095 10.914942 11.262188 9.988801 32 H 10.339943 11.472901 10.112063 10.955144 9.906736 26 27 28 29 30 26 H 0.000000 27 H 2.278040 0.000000 28 H 3.983690 3.740072 0.000000 29 H 6.302923 5.479903 2.456698 0.000000 30 H 9.515048 7.863509 6.482705 4.421019 0.000000 31 H 8.555647 6.662119 6.018708 4.445715 1.780397 32 H 8.511897 6.801622 6.025156 4.460145 1.780472 31 32 31 H 0.000000 32 H 1.787109 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.858652 -1.828276 -0.178187 2 8 0 -4.580655 -1.835425 0.462247 3 6 0 -3.754979 -0.771903 0.273616 4 6 0 -2.520818 -0.828965 0.934567 5 6 0 -1.607443 0.198179 0.799874 6 6 0 -1.886427 1.324119 0.004991 7 6 0 -3.140266 1.378193 -0.615152 8 6 0 -4.064862 0.345250 -0.503526 9 1 0 -5.014681 0.427159 -1.012197 10 1 0 -3.400044 2.246957 -1.209741 11 6 0 -0.975228 2.464247 -0.139529 12 6 0 0.369968 2.540624 -0.113840 13 6 0 1.390745 1.487456 -0.090271 14 6 0 2.621623 1.755562 0.534918 15 6 0 3.641391 0.821339 0.551797 16 6 0 3.443440 -0.398779 -0.087790 17 6 0 2.249343 -0.687997 -0.745482 18 6 0 1.235442 0.250954 -0.742025 19 1 0 0.315972 0.032139 -1.266744 20 1 0 2.129956 -1.632597 -1.255558 21 7 0 4.511237 -1.388222 -0.081706 22 8 0 5.563926 -1.111008 0.495028 23 8 0 4.317775 -2.462242 -0.653179 24 1 0 4.579210 1.027940 1.046144 25 1 0 2.772727 2.711915 1.020475 26 1 0 0.784021 3.544884 -0.124702 27 1 0 -1.485930 3.415549 -0.266338 28 1 0 -0.670602 0.136838 1.337855 29 1 0 -2.302110 -1.686513 1.559079 30 1 0 -6.336013 -2.762928 0.104994 31 1 0 -6.466068 -0.988364 0.166807 32 1 0 -5.753107 -1.786045 -1.264678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7654606 0.1564269 0.1351641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.6717966566 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.69D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000017 0.000003 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18915363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1871 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1642 46. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -859.997003308 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002333 -0.000001772 -0.000009957 2 8 -0.000010513 0.000001266 0.000005080 3 6 0.000010325 -0.000000907 0.000004342 4 6 -0.000005669 -0.000000160 -0.000006148 5 6 0.000003951 0.000001187 0.000000916 6 6 -0.000003246 -0.000001267 -0.000003622 7 6 0.000002628 -0.000002386 0.000001602 8 6 -0.000003077 -0.000000800 -0.000001271 9 1 -0.000000243 -0.000001962 0.000000318 10 1 -0.000000472 -0.000002044 -0.000001238 11 6 0.000002415 -0.000000270 -0.000000885 12 6 0.000000427 0.000000929 0.000000745 13 6 -0.000001399 -0.000005386 -0.000004473 14 6 0.000004317 0.000004319 -0.000003124 15 6 -0.000009457 -0.000010445 0.000009706 16 6 0.000011873 0.000016467 -0.000015984 17 6 -0.000007346 -0.000009825 0.000015496 18 6 0.000004707 0.000007833 -0.000001983 19 1 -0.000000614 -0.000001207 0.000000925 20 1 0.000000905 0.000003410 -0.000001330 21 7 -0.000001801 0.000002061 0.000002399 22 8 0.000002277 0.000001898 0.000007751 23 8 -0.000005509 -0.000002169 0.000000616 24 1 0.000003098 0.000004269 -0.000002135 25 1 0.000001133 0.000000364 -0.000001294 26 1 0.000000045 -0.000000446 -0.000001073 27 1 0.000000506 -0.000001576 -0.000001350 28 1 -0.000000060 0.000000620 -0.000000939 29 1 0.000001317 0.000000900 0.000001826 30 1 -0.000000335 -0.000000717 0.000003717 31 1 -0.000000953 -0.000001275 0.000000347 32 1 -0.000001562 -0.000000909 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016467 RMS 0.000004864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009423 RMS 0.000002191 Search for a local minimum. Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 DE= -1.11D-08 DEPred=-1.96D-08 R= 5.67D-01 Trust test= 5.67D-01 RLast= 2.26D-03 DXMaxT set to 5.22D-02 ITU= 0 0 0 -1 1 1 -1 -1 1 0 Eigenvalues --- 0.00471 0.00856 0.01210 0.01402 0.01764 Eigenvalues --- 0.01818 0.01864 0.02011 0.02024 0.02069 Eigenvalues --- 0.02091 0.02133 0.02150 0.02154 0.02160 Eigenvalues --- 0.02177 0.02185 0.02190 0.02206 0.02220 Eigenvalues --- 0.02225 0.02233 0.02254 0.02262 0.02267 Eigenvalues --- 0.03688 0.10177 0.10686 0.11574 0.14733 Eigenvalues --- 0.15745 0.15935 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16154 0.16308 0.19843 0.21985 0.22011 Eigenvalues --- 0.22051 0.22946 0.23139 0.23973 0.24330 Eigenvalues --- 0.24738 0.24988 0.24998 0.25004 0.25102 Eigenvalues --- 0.27346 0.31026 0.34327 0.34363 0.35106 Eigenvalues --- 0.35128 0.35202 0.35443 0.35547 0.35660 Eigenvalues --- 0.35704 0.35812 0.35836 0.35904 0.35934 Eigenvalues --- 0.35980 0.38975 0.39503 0.41495 0.42072 Eigenvalues --- 0.42355 0.42806 0.44116 0.45650 0.45855 Eigenvalues --- 0.46010 0.46028 0.46759 0.47685 0.48412 Eigenvalues --- 0.50235 0.52839 0.57105 0.86040 0.92299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.16876172D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.20300 -0.20300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00018751 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70137 0.00001 -0.00001 0.00001 0.00001 2.70138 R2 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R3 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R4 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R5 2.56920 0.00001 -0.00000 0.00001 0.00001 2.56921 R6 2.64782 -0.00000 0.00000 -0.00001 -0.00001 2.64781 R7 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R8 2.60989 0.00000 -0.00000 0.00001 0.00000 2.60989 R9 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R10 2.65734 -0.00000 0.00000 -0.00000 0.00000 2.65734 R11 2.04480 -0.00000 -0.00000 -0.00000 -0.00000 2.04480 R12 2.64536 -0.00000 0.00000 -0.00000 -0.00000 2.64536 R13 2.77157 0.00000 -0.00001 0.00001 -0.00000 2.77156 R14 2.62822 0.00000 -0.00000 0.00000 0.00000 2.62822 R15 2.04909 -0.00000 -0.00000 0.00000 -0.00000 2.04909 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.54661 0.00000 0.00001 -0.00000 0.00001 2.54662 R18 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 R19 2.77198 0.00000 -0.00001 0.00001 -0.00001 2.77197 R20 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R21 2.65761 0.00000 0.00001 0.00000 0.00001 2.65761 R22 2.65763 -0.00000 0.00000 -0.00001 -0.00000 2.65762 R23 2.61369 0.00001 0.00000 0.00001 0.00001 2.61371 R24 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R25 2.63001 -0.00001 -0.00001 -0.00001 -0.00002 2.62999 R26 2.04105 -0.00000 -0.00000 -0.00000 -0.00000 2.04105 R27 2.63349 -0.00001 -0.00001 -0.00001 -0.00002 2.63347 R28 2.75098 0.00001 0.00002 0.00002 0.00004 2.75102 R29 2.61141 0.00001 0.00000 0.00001 0.00002 2.61142 R30 2.04117 -0.00000 -0.00000 -0.00000 -0.00001 2.04116 R31 2.04286 -0.00000 -0.00000 0.00000 -0.00000 2.04286 R32 2.32799 0.00001 0.00000 0.00000 0.00000 2.32799 R33 2.32791 0.00001 0.00000 0.00000 0.00000 2.32792 A1 1.84584 -0.00000 0.00001 -0.00004 -0.00003 1.84581 A2 1.93847 0.00000 -0.00000 0.00001 0.00001 1.93848 A3 1.93842 0.00000 -0.00000 0.00001 0.00001 1.93842 A4 1.91200 0.00000 -0.00000 0.00001 0.00000 1.91201 A5 1.91215 0.00000 -0.00000 0.00001 0.00000 1.91215 A6 1.91568 0.00000 -0.00001 0.00001 0.00001 1.91568 A7 2.06789 -0.00000 0.00000 -0.00001 -0.00001 2.06788 A8 2.02375 -0.00000 0.00000 -0.00001 -0.00001 2.02374 A9 2.17554 0.00000 -0.00000 0.00001 0.00000 2.17554 A10 2.08382 0.00000 0.00000 0.00001 0.00001 2.08382 A11 2.10160 -0.00000 0.00000 -0.00001 -0.00000 2.10159 A12 2.07381 0.00000 0.00000 0.00001 0.00001 2.07382 A13 2.10773 -0.00000 -0.00000 -0.00001 -0.00001 2.10772 A14 2.11696 0.00000 0.00000 0.00000 0.00000 2.11696 A15 2.07366 -0.00000 -0.00000 -0.00000 -0.00001 2.07365 A16 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A17 2.04772 0.00000 -0.00000 0.00001 0.00000 2.04772 A18 2.15901 0.00000 0.00001 -0.00001 0.00001 2.15902 A19 2.07464 -0.00000 -0.00001 0.00000 -0.00001 2.07463 A20 2.13082 -0.00000 0.00000 -0.00001 -0.00000 2.13082 A21 2.08111 0.00000 -0.00000 0.00001 0.00000 2.08111 A22 2.07122 0.00000 -0.00000 0.00000 -0.00000 2.07121 A23 2.08468 0.00000 -0.00000 0.00000 -0.00000 2.08468 A24 2.11525 0.00000 -0.00000 0.00000 0.00000 2.11525 A25 2.08321 -0.00000 0.00000 -0.00001 -0.00000 2.08320 A26 2.29474 0.00000 0.00004 -0.00001 0.00003 2.29477 A27 1.98218 -0.00000 -0.00002 0.00001 -0.00001 1.98217 A28 2.00596 -0.00000 -0.00002 0.00001 -0.00002 2.00594 A29 2.28400 0.00000 0.00004 -0.00001 0.00003 2.28403 A30 2.01825 -0.00000 -0.00002 0.00001 -0.00002 2.01823 A31 1.98085 -0.00000 -0.00002 0.00000 -0.00001 1.98083 A32 2.07069 -0.00000 -0.00002 -0.00001 -0.00003 2.07066 A33 2.14953 0.00000 0.00003 0.00000 0.00003 2.14956 A34 2.06041 -0.00000 -0.00001 0.00000 -0.00000 2.06041 A35 2.11995 0.00000 0.00000 -0.00000 0.00000 2.11996 A36 2.08255 -0.00000 -0.00001 0.00000 -0.00001 2.08255 A37 2.08066 0.00000 0.00000 -0.00000 0.00000 2.08066 A38 2.07337 -0.00000 -0.00001 -0.00001 -0.00002 2.07335 A39 2.11364 -0.00000 -0.00000 -0.00002 -0.00002 2.11362 A40 2.09617 0.00001 0.00001 0.00003 0.00004 2.09620 A41 2.11847 0.00001 0.00001 0.00002 0.00003 2.11850 A42 2.08244 -0.00000 -0.00000 -0.00001 -0.00002 2.08243 A43 2.08222 -0.00000 -0.00001 -0.00001 -0.00001 2.08221 A44 2.07886 -0.00000 -0.00000 -0.00001 -0.00001 2.07884 A45 2.09332 0.00000 0.00001 0.00003 0.00003 2.09335 A46 2.11098 -0.00000 -0.00000 -0.00002 -0.00002 2.11096 A47 2.11477 0.00000 0.00000 -0.00000 0.00000 2.11477 A48 2.09075 0.00000 0.00000 0.00001 0.00001 2.09075 A49 2.07750 -0.00000 -0.00001 -0.00000 -0.00001 2.07749 A50 2.06666 0.00000 -0.00000 -0.00000 -0.00000 2.06666 A51 2.06627 0.00000 -0.00000 0.00000 0.00000 2.06627 A52 2.15025 -0.00000 0.00000 -0.00000 -0.00000 2.15025 D1 3.13684 -0.00000 -0.00001 -0.00002 -0.00003 3.13681 D2 -1.07342 -0.00000 -0.00000 -0.00004 -0.00004 -1.07345 D3 1.06377 0.00000 -0.00001 -0.00001 -0.00002 1.06375 D4 3.13259 0.00000 0.00001 0.00004 0.00004 3.13263 D5 0.00502 0.00000 0.00001 0.00003 0.00004 0.00505 D6 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D7 -0.01853 -0.00000 -0.00000 -0.00000 -0.00001 -0.01854 D8 -0.02093 0.00000 -0.00001 0.00001 0.00000 -0.02093 D9 3.10982 -0.00000 -0.00000 0.00000 -0.00000 3.10982 D10 3.13414 0.00000 -0.00000 0.00001 0.00001 3.13415 D11 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D12 0.00702 0.00000 0.00000 -0.00000 -0.00000 0.00702 D13 -3.12339 -0.00000 0.00000 -0.00001 -0.00000 -3.12340 D14 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00253 D15 3.12012 -0.00000 -0.00000 -0.00000 -0.00000 3.12012 D16 -3.12801 -0.00000 0.00000 -0.00000 0.00000 -3.12801 D17 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D18 0.02878 0.00000 0.00000 -0.00000 -0.00000 0.02877 D19 3.10465 -0.00000 -0.00001 -0.00000 -0.00001 3.10463 D20 -3.08856 0.00000 0.00001 -0.00001 0.00000 -3.08856 D21 -0.01269 -0.00000 -0.00000 -0.00001 -0.00001 -0.01270 D22 -0.04321 -0.00000 -0.00001 0.00001 0.00000 -0.04321 D23 3.10814 -0.00000 -0.00001 0.00000 -0.00000 3.10814 D24 -3.12237 0.00000 0.00000 0.00001 0.00001 -3.12236 D25 0.02898 0.00000 0.00000 0.00000 0.00001 0.02899 D26 0.55125 0.00000 -0.00010 0.00011 0.00001 0.55126 D27 -2.56178 0.00000 -0.00008 0.00009 0.00001 -2.56177 D28 -2.65702 0.00000 -0.00011 0.00011 0.00000 -2.65702 D29 0.51314 0.00000 -0.00009 0.00009 -0.00000 0.51313 D30 0.02585 0.00000 0.00000 -0.00000 -0.00000 0.02585 D31 -3.12672 0.00000 0.00000 -0.00000 0.00000 -3.12671 D32 -3.12546 0.00000 0.00000 0.00000 0.00001 -3.12545 D33 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D34 0.14420 0.00000 0.00005 -0.00002 0.00004 0.14424 D35 -3.01288 0.00000 0.00003 -0.00002 0.00001 -3.01287 D36 -3.02627 0.00000 0.00003 0.00001 0.00004 -3.02622 D37 0.09984 0.00000 0.00001 0.00001 0.00001 0.09985 D38 -2.63182 -0.00000 -0.00020 0.00001 -0.00019 -2.63201 D39 0.58810 -0.00000 -0.00019 -0.00001 -0.00021 0.58789 D40 0.52500 -0.00000 -0.00018 0.00001 -0.00016 0.52484 D41 -2.53827 -0.00000 -0.00017 -0.00001 -0.00018 -2.53845 D42 -3.10306 -0.00000 0.00000 -0.00001 -0.00001 -3.10307 D43 0.04639 -0.00000 -0.00000 -0.00001 -0.00001 0.04638 D44 -0.03575 -0.00000 -0.00000 0.00001 0.00000 -0.03575 D45 3.11370 0.00000 -0.00001 0.00001 0.00000 3.11370 D46 3.08810 0.00000 -0.00000 0.00002 0.00002 3.08812 D47 -0.03369 0.00000 0.00001 0.00002 0.00003 -0.03367 D48 0.02440 0.00000 0.00001 -0.00000 0.00001 0.02440 D49 -3.09740 0.00000 0.00002 -0.00000 0.00002 -3.09738 D50 0.02041 -0.00000 -0.00000 -0.00001 -0.00001 0.02039 D51 -3.12582 0.00000 -0.00000 -0.00000 -0.00000 -3.12583 D52 -3.12904 -0.00000 -0.00000 -0.00001 -0.00001 -3.12904 D53 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D54 0.00707 0.00000 0.00001 0.00000 0.00001 0.00708 D55 3.13726 0.00000 0.00001 0.00001 0.00001 3.13727 D56 -3.12993 0.00000 0.00000 -0.00000 0.00000 -3.12993 D57 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D58 -0.01803 -0.00000 -0.00000 0.00000 0.00000 -0.01803 D59 3.11463 -0.00000 -0.00001 0.00000 -0.00001 3.11462 D60 3.13497 0.00000 -0.00000 0.00000 -0.00000 3.13497 D61 -0.01556 -0.00000 -0.00001 -0.00000 -0.00001 -0.01557 D62 0.00071 -0.00000 -0.00007 -0.00014 -0.00021 0.00050 D63 -3.14139 -0.00000 -0.00007 -0.00013 -0.00020 -3.14159 D64 3.13114 -0.00000 -0.00007 -0.00014 -0.00021 3.13093 D65 -0.01096 -0.00000 -0.00007 -0.00013 -0.00020 -0.01117 D66 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00173 D67 3.12369 -0.00000 -0.00002 -0.00000 -0.00002 3.12367 D68 -3.13082 -0.00000 -0.00000 -0.00000 -0.00000 -3.13082 D69 -0.00888 -0.00000 -0.00001 -0.00000 -0.00001 -0.00889 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.104767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0 ! ! R2 R(1,30) 1.087 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3957 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3811 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4062 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3999 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4666 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3476 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4669 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0863 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4063 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4064 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3831 -DE/DX = 0.0 ! ! R24 R(14,25) 1.0831 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0801 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3936 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4558 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3819 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0801 -DE/DX = 0.0 ! ! R31 R(18,19) 1.081 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2319 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7588 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0664 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.0631 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5497 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.558 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.7603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4814 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9522 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.649 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.394 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4127 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.8204 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.7639 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2928 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.8119 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.881 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.3255 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.7022 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.8678 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.0869 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2389 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.6719 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4431 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1949 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3589 -DE/DX = 0.0 ! ! A26 A(6,11,12) 131.4791 -DE/DX = 0.0 ! ! A27 A(6,11,27) 113.5703 -DE/DX = 0.0 ! ! A28 A(12,11,27) 114.9328 -DE/DX = 0.0 ! ! A29 A(11,12,13) 130.8634 -DE/DX = 0.0 ! ! A30 A(11,12,26) 115.6373 -DE/DX = 0.0 ! ! A31 A(13,12,26) 113.4942 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.6418 -DE/DX = 0.0 ! ! A33 A(12,13,18) 123.1589 -DE/DX = 0.0 ! ! A34 A(14,13,18) 118.0529 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.4643 -DE/DX = 0.0 ! ! A36 A(13,14,25) 119.3213 -DE/DX = 0.0 ! ! A37 A(15,14,25) 119.2129 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.7953 -DE/DX = 0.0 ! ! A39 A(14,15,24) 121.1027 -DE/DX = 0.0 ! ! A40 A(16,15,24) 120.1015 -DE/DX = 0.0 ! ! A41 A(15,16,17) 121.3794 -DE/DX = 0.0 ! ! A42 A(15,16,21) 119.3152 -DE/DX = 0.0 ! ! A43 A(17,16,21) 119.3023 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.1096 -DE/DX = 0.0 ! ! A45 A(16,17,20) 119.9384 -DE/DX = 0.0 ! ! A46 A(18,17,20) 120.95 -DE/DX = 0.0 ! ! A47 A(13,18,17) 121.1673 -DE/DX = 0.0 ! ! A48 A(13,18,19) 119.7909 -DE/DX = 0.0 ! ! A49 A(17,18,19) 119.0323 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.4111 -DE/DX = 0.0 ! ! A51 A(16,21,23) 118.3885 -DE/DX = 0.0 ! ! A52 A(22,21,23) 123.2004 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.7277 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.5022 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 60.9495 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.4841 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.2874 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.5595 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -1.0617 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.199 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 178.1798 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.5731 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.2137 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.4021 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.9573 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.145 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 178.7696 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.2216 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.597 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.6488 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.8831 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -176.9613 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) -0.727 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -2.476 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 178.0836 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.8989 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.6607 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 31.5842 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -146.7792 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -152.2361 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 29.4005 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 1.4811 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.1476 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.0754 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.2959 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 8.262 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) -172.6255 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) -173.3923 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 5.7202 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -150.7919 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 33.6956 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 30.0804 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) -145.432 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.792 -DE/DX = 0.0 ! ! D43 D(12,13,14,25) 2.6582 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) -2.0484 -DE/DX = 0.0 ! ! D45 D(18,13,14,25) 178.4017 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 176.9351 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) -1.9306 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) 1.3978 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) -177.4679 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 1.1692 -DE/DX = 0.0 ! ! D51 D(13,14,15,24) -179.0965 -DE/DX = 0.0 ! ! D52 D(25,14,15,16) -179.2805 -DE/DX = 0.0 ! ! D53 D(25,14,15,24) 0.4538 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.4053 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) 179.7516 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) -179.3318 -DE/DX = 0.0 ! ! D57 D(24,15,16,21) 0.0145 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -1.033 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 178.455 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 179.6206 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.8914 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) 0.0409 -DE/DX = 0.0 ! ! D63 D(15,16,21,23) -179.9882 -DE/DX = 0.0 ! ! D64 D(17,16,21,22) 179.401 -DE/DX = 0.0 ! ! D65 D(17,16,21,23) -0.6282 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.1 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 178.9741 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.3827 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009173 0.019409 -0.028772 2 8 0 -0.000947 -0.000098 1.400564 3 6 0 1.189427 -0.002072 2.057379 4 6 0 1.117647 -0.010186 3.456682 5 6 0 2.271302 -0.021958 4.215867 6 6 0 3.542011 -0.023087 3.613613 7 6 0 3.590479 0.023973 2.215382 8 6 0 2.438826 0.019454 1.435650 9 1 0 2.527883 0.043017 0.359023 10 1 0 4.554300 0.056116 1.719613 11 6 0 4.799804 0.009761 4.367230 12 6 0 5.128863 -0.485163 5.576700 13 6 0 4.387949 -1.363974 6.487985 14 6 0 4.619537 -1.250800 7.870506 15 6 0 3.987020 -2.080272 8.778738 16 6 0 3.122524 -3.061132 8.301766 17 6 0 2.892857 -3.224665 6.937001 18 6 0 3.522454 -2.379361 6.043298 19 1 0 3.356541 -2.517970 4.984102 20 1 0 2.236508 -4.009675 6.591072 21 7 0 2.454968 -3.943946 9.247405 22 8 0 2.678493 -3.792068 10.449317 23 8 0 1.693571 -4.806198 8.806584 24 1 0 4.158181 -1.978744 9.840323 25 1 0 5.302772 -0.492787 8.233570 26 1 0 6.110729 -0.205295 5.947794 27 1 0 5.595229 0.551951 3.862056 28 1 0 2.185950 -0.007668 5.294462 29 1 0 0.143287 0.003234 3.929629 30 1 0 -1.034827 0.012450 -0.331518 31 1 0 0.493087 0.923374 -0.405733 32 1 0 0.512158 -0.863469 -0.429918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429505 0.000000 3 C 2.396975 1.359560 0.000000 4 C 3.657592 2.340722 1.401166 0.000000 5 C 4.809980 3.617946 2.414522 1.381094 0.000000 6 C 5.074419 4.177400 2.820807 2.429471 1.406204 7 C 4.226346 3.682778 2.406386 2.767109 2.396722 8 C 2.836855 2.440103 1.395710 2.414738 2.785567 9 H 2.548499 2.735261 2.162848 3.403981 3.865915 10 H 4.869946 4.566752 3.382283 3.851284 3.383705 11 C 6.501929 5.643440 4.286067 3.793122 2.533226 12 C 7.608360 6.632522 5.304540 4.561790 3.198761 13 C 7.972174 6.855978 5.631660 4.660088 3.382857 14 C 9.234039 8.048185 6.864212 5.769246 4.514492 15 C 9.889599 8.641091 7.571136 6.390840 5.291515 16 C 9.411724 8.170226 7.217137 6.066518 5.162918 17 C 8.207415 7.030226 6.090771 5.059335 4.248321 18 C 7.413992 6.295255 5.194426 4.252843 3.234537 19 H 6.540037 5.518529 4.426266 3.692512 2.828074 20 H 8.063304 6.929956 6.140979 5.203092 4.641626 21 N 10.379670 9.119122 8.296772 7.127087 6.382170 22 O 11.464859 10.170466 9.327701 8.101594 7.296262 23 O 10.207213 8.989947 8.299732 7.207973 6.655630 24 H 10.890635 9.614725 8.561247 7.339683 6.246905 25 H 9.826029 8.663842 7.436783 6.369210 5.055040 26 H 8.543935 7.620498 6.276610 5.583419 4.215967 27 H 6.828336 6.138476 4.793213 4.530901 3.391613 28 H 5.751167 4.465985 3.387004 2.125727 1.082061 29 H 3.960705 2.533177 2.144704 1.083161 2.147328 30 H 1.087032 2.017219 3.264100 4.357077 5.622312 31 H 1.092440 2.087960 2.721813 4.022420 5.041318 32 H 1.092422 2.087906 2.717968 4.024969 5.038457 6 7 8 9 10 6 C 0.000000 7 C 1.399863 0.000000 8 C 2.441793 1.390794 0.000000 9 H 3.409572 2.139051 1.080561 0.000000 10 H 2.149009 1.084330 2.134762 2.440848 0.000000 11 C 1.466650 2.468425 3.764104 4.607435 2.659380 12 C 2.566188 3.731528 4.963792 5.853907 3.937033 13 C 3.282622 4.562620 5.589191 6.557717 4.978123 14 C 4.559548 5.887651 6.912049 7.903882 6.288543 15 C 5.577504 6.903820 7.792733 8.805057 7.397108 16 C 5.602183 6.839658 7.556520 8.548479 7.422396 17 C 4.660087 5.773562 6.402759 7.353962 6.383186 18 C 3.384638 4.520352 5.306504 6.258440 5.068581 19 H 2.852557 3.765902 4.457829 5.351326 4.326365 20 H 5.144169 6.103296 6.546235 7.439600 6.755289 21 N 6.949418 8.153718 8.759699 9.741895 8.779257 22 O 7.853517 9.120942 9.789348 10.795582 9.722906 23 O 7.298070 8.388848 8.841550 9.776107 9.058203 24 H 6.555622 7.903980 8.808377 9.830587 8.381140 25 H 4.966377 6.278342 7.394342 8.366337 6.579753 26 H 3.475616 4.509448 5.821755 6.643252 4.513128 27 H 2.146648 2.647512 4.016700 4.683894 2.432992 28 H 2.159720 3.384440 3.867184 4.947529 4.288670 29 H 3.413486 3.849962 3.389645 4.293846 4.933964 30 H 6.042580 5.280179 3.897332 3.629144 5.953770 31 H 5.132920 4.156080 2.827307 2.345267 4.665049 32 H 5.122148 4.154663 2.823463 2.346762 4.669585 11 12 13 14 15 11 C 0.000000 12 C 1.347608 0.000000 13 C 2.560151 1.466868 0.000000 14 C 3.727526 2.471266 1.406344 0.000000 15 C 4.948763 3.755159 2.433387 1.383108 0.000000 16 C 5.265379 4.252881 2.787731 2.388375 1.391741 17 C 4.549910 3.788801 2.428804 2.783703 2.428749 18 C 3.185707 2.527103 1.406357 2.411624 2.790682 19 H 2.975392 2.761268 2.158049 3.395910 3.871478 20 H 5.260401 4.670851 3.411606 3.863569 3.401877 21 N 6.704190 5.708500 4.243474 3.719442 2.457665 22 O 7.479682 6.378270 4.950760 4.108036 2.726412 23 O 7.249138 6.395680 4.948180 4.698764 3.562494 24 H 5.858377 4.620767 3.415978 2.150101 1.080077 25 H 3.931172 2.662567 2.154746 1.083147 2.132725 26 H 2.064692 1.086323 2.145300 2.648311 4.004987 27 H 1.087140 2.057452 3.467535 4.502173 5.804197 28 H 2.773498 2.994727 2.848309 3.755492 4.436183 29 H 4.677039 5.273267 5.141168 6.094254 6.529100 30 H 7.491406 8.552528 8.820809 10.041954 10.611088 31 H 6.493357 7.698305 8.241679 9.500040 10.275406 32 H 6.493002 7.585284 7.945417 9.269176 9.917390 16 17 18 19 20 16 C 0.000000 17 C 1.393582 0.000000 18 C 2.392787 1.381896 0.000000 19 H 3.369967 2.127965 1.081034 0.000000 20 H 2.147377 1.080139 2.147472 2.462115 0.000000 21 N 1.455756 2.459080 3.722063 4.584974 2.666111 22 O 2.311581 3.564303 4.703298 5.652579 3.889570 23 O 2.311278 2.726696 4.107323 4.755295 2.416138 24 H 2.147396 3.403328 3.870664 4.951391 4.286623 25 H 3.369647 3.866773 3.394994 4.295139 4.946541 26 H 4.756716 4.522148 3.381545 3.723266 5.467786 27 H 6.235356 5.569644 4.200810 3.961708 6.287843 28 H 4.386877 3.680588 2.823460 2.787153 4.207115 29 H 6.114064 5.198438 4.643612 4.218221 5.250552 30 H 10.063005 8.873387 8.193159 7.344587 8.648779 31 H 9.930295 8.768174 7.853351 7.006607 8.736691 32 H 9.374755 8.094101 7.298105 6.335575 7.884561 21 22 23 24 25 21 N 0.000000 22 O 1.231919 0.000000 23 O 1.231879 2.167280 0.000000 24 H 2.667303 2.418366 3.890683 0.000000 25 H 4.587848 4.762523 5.653334 2.469779 0.000000 26 H 6.183003 6.701409 6.989440 4.702058 2.441356 27 H 7.686112 8.412483 8.269284 6.649001 4.504126 28 H 5.585017 6.413799 5.966853 5.332887 4.311412 29 H 7.014474 7.958513 7.022728 7.415114 6.737228 30 H 10.935607 12.020379 10.684963 11.593039 10.666825 31 H 10.987395 12.035095 10.914942 11.262188 9.988801 32 H 10.339943 11.472901 10.112063 10.955144 9.906736 26 27 28 29 30 26 H 0.000000 27 H 2.278040 0.000000 28 H 3.983690 3.740072 0.000000 29 H 6.302923 5.479903 2.456698 0.000000 30 H 9.515048 7.863509 6.482705 4.421019 0.000000 31 H 8.555647 6.662119 6.018708 4.445715 1.780397 32 H 8.511897 6.801622 6.025156 4.460145 1.780472 31 32 31 H 0.000000 32 H 1.787109 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.858652 -1.828276 -0.178187 2 8 0 -4.580655 -1.835425 0.462247 3 6 0 -3.754979 -0.771903 0.273616 4 6 0 -2.520818 -0.828965 0.934567 5 6 0 -1.607443 0.198179 0.799874 6 6 0 -1.886427 1.324119 0.004991 7 6 0 -3.140266 1.378193 -0.615152 8 6 0 -4.064862 0.345250 -0.503526 9 1 0 -5.014681 0.427159 -1.012197 10 1 0 -3.400044 2.246957 -1.209741 11 6 0 -0.975228 2.464247 -0.139529 12 6 0 0.369968 2.540624 -0.113840 13 6 0 1.390745 1.487456 -0.090271 14 6 0 2.621623 1.755562 0.534918 15 6 0 3.641391 0.821339 0.551797 16 6 0 3.443440 -0.398779 -0.087790 17 6 0 2.249343 -0.687997 -0.745482 18 6 0 1.235442 0.250954 -0.742025 19 1 0 0.315972 0.032139 -1.266744 20 1 0 2.129956 -1.632597 -1.255558 21 7 0 4.511237 -1.388222 -0.081706 22 8 0 5.563926 -1.111008 0.495028 23 8 0 4.317775 -2.462242 -0.653179 24 1 0 4.579210 1.027940 1.046144 25 1 0 2.772727 2.711915 1.020475 26 1 0 0.784021 3.544884 -0.124702 27 1 0 -1.485930 3.415549 -0.266338 28 1 0 -0.670602 0.136838 1.337855 29 1 0 -2.302110 -1.686513 1.559079 30 1 0 -6.336013 -2.762928 0.104994 31 1 0 -6.466068 -0.988364 0.166807 32 1 0 -5.753107 -1.786045 -1.264678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7654606 0.1564269 0.1351641 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17012 -19.17004 -19.16679 -14.56434 -10.24615 Alpha occ. eigenvalues -- -10.24146 -10.22412 -10.21350 -10.20438 -10.20374 Alpha occ. eigenvalues -- -10.19566 -10.19535 -10.19324 -10.18962 -10.18744 Alpha occ. eigenvalues -- -10.18621 -10.18520 -10.18116 -10.17970 -1.24287 Alpha occ. eigenvalues -- -1.07914 -1.06788 -0.90107 -0.87333 -0.83578 Alpha occ. eigenvalues -- -0.79842 -0.77835 -0.76632 -0.75575 -0.72060 Alpha occ. eigenvalues -- -0.69461 -0.64094 -0.62699 -0.62465 -0.60298 Alpha occ. eigenvalues -- -0.57717 -0.56911 -0.54919 -0.54444 -0.53549 Alpha occ. eigenvalues -- -0.51102 -0.50574 -0.48763 -0.47724 -0.46901 Alpha occ. eigenvalues -- -0.46102 -0.45254 -0.44729 -0.44117 -0.43393 Alpha occ. eigenvalues -- -0.42134 -0.40185 -0.39891 -0.39308 -0.37363 Alpha occ. eigenvalues -- -0.36927 -0.35950 -0.34602 -0.33949 -0.33342 Alpha occ. eigenvalues -- -0.33339 -0.31567 -0.31169 -0.28443 -0.27250 Alpha occ. eigenvalues -- -0.26666 -0.22086 Alpha virt. eigenvalues -- -0.11376 -0.05407 -0.03825 -0.02224 -0.00486 Alpha virt. eigenvalues -- -0.00155 0.01000 0.01318 0.02362 0.02532 Alpha virt. eigenvalues -- 0.02817 0.03189 0.03842 0.04154 0.04579 Alpha virt. eigenvalues -- 0.05035 0.05131 0.05584 0.06443 0.06759 Alpha virt. eigenvalues -- 0.07080 0.08096 0.08177 0.08917 0.09121 Alpha virt. eigenvalues -- 0.09818 0.10102 0.10720 0.11131 0.11276 Alpha virt. eigenvalues -- 0.11812 0.12397 0.12989 0.13136 0.13289 Alpha virt. eigenvalues -- 0.13661 0.13801 0.14075 0.14568 0.14667 Alpha virt. eigenvalues -- 0.15228 0.15432 0.15616 0.16339 0.16520 Alpha virt. eigenvalues -- 0.16809 0.17080 0.17587 0.18041 0.18314 Alpha virt. eigenvalues -- 0.18495 0.19037 0.19378 0.19529 0.19994 Alpha virt. eigenvalues -- 0.20110 0.20461 0.20822 0.20859 0.21081 Alpha virt. eigenvalues -- 0.21317 0.21658 0.21836 0.22135 0.22419 Alpha virt. eigenvalues -- 0.22945 0.23383 0.23605 0.23823 0.24109 Alpha virt. eigenvalues -- 0.24623 0.24702 0.25159 0.25861 0.26127 Alpha virt. eigenvalues -- 0.26183 0.26758 0.27094 0.27349 0.27731 Alpha virt. eigenvalues -- 0.28148 0.28233 0.28656 0.28783 0.28992 Alpha virt. eigenvalues -- 0.29420 0.29885 0.30316 0.30694 0.30761 Alpha virt. eigenvalues -- 0.30959 0.31948 0.32073 0.32476 0.32679 Alpha virt. eigenvalues -- 0.33300 0.33716 0.34220 0.34547 0.35507 Alpha virt. eigenvalues -- 0.36115 0.36631 0.37503 0.38662 0.39006 Alpha virt. eigenvalues -- 0.39591 0.40788 0.41079 0.42699 0.43034 Alpha virt. eigenvalues -- 0.43313 0.44954 0.45129 0.46703 0.48453 Alpha virt. eigenvalues -- 0.48589 0.49281 0.50433 0.50507 0.51159 Alpha virt. eigenvalues -- 0.51788 0.51998 0.52526 0.52679 0.53911 Alpha virt. eigenvalues -- 0.53992 0.54179 0.54586 0.55523 0.55838 Alpha virt. eigenvalues -- 0.56688 0.57180 0.57343 0.58479 0.59276 Alpha virt. eigenvalues -- 0.59739 0.60150 0.60881 0.61499 0.61818 Alpha virt. eigenvalues -- 0.62117 0.62483 0.62978 0.63652 0.64078 Alpha virt. eigenvalues -- 0.64604 0.64937 0.66152 0.66298 0.66485 Alpha virt. eigenvalues -- 0.67184 0.67385 0.67854 0.68420 0.68776 Alpha virt. eigenvalues -- 0.69295 0.69725 0.70082 0.70564 0.71169 Alpha virt. eigenvalues -- 0.71628 0.72283 0.73195 0.74312 0.75286 Alpha virt. eigenvalues -- 0.75352 0.76257 0.77220 0.77986 0.78423 Alpha virt. eigenvalues -- 0.78749 0.79646 0.79965 0.80407 0.80690 Alpha virt. eigenvalues -- 0.81443 0.81974 0.82368 0.82610 0.82915 Alpha virt. eigenvalues -- 0.83420 0.84382 0.84921 0.84994 0.85510 Alpha virt. eigenvalues -- 0.85816 0.86070 0.86799 0.88091 0.88215 Alpha virt. eigenvalues -- 0.88965 0.89677 0.90450 0.91530 0.91994 Alpha virt. eigenvalues -- 0.92712 0.94938 0.95318 0.95456 0.97746 Alpha virt. eigenvalues -- 0.99184 1.00784 1.01847 1.02646 1.02954 Alpha virt. eigenvalues -- 1.03982 1.04428 1.05550 1.06412 1.07057 Alpha virt. eigenvalues -- 1.07780 1.09206 1.10684 1.11238 1.11809 Alpha virt. eigenvalues -- 1.12505 1.12982 1.13441 1.14769 1.15317 Alpha virt. eigenvalues -- 1.16029 1.16648 1.16857 1.17198 1.18188 Alpha virt. eigenvalues -- 1.19683 1.20785 1.21205 1.22494 1.23659 Alpha virt. eigenvalues -- 1.23952 1.24689 1.25471 1.27701 1.27965 Alpha virt. eigenvalues -- 1.28548 1.29037 1.29987 1.30903 1.31397 Alpha virt. eigenvalues -- 1.32466 1.32995 1.33594 1.34921 1.35496 Alpha virt. eigenvalues -- 1.35936 1.36155 1.37004 1.38050 1.39649 Alpha virt. eigenvalues -- 1.40426 1.41396 1.42291 1.43631 1.44754 Alpha virt. eigenvalues -- 1.48171 1.49498 1.50531 1.51036 1.51756 Alpha virt. eigenvalues -- 1.52051 1.52675 1.53980 1.55771 1.57796 Alpha virt. eigenvalues -- 1.59850 1.60106 1.61211 1.62464 1.63680 Alpha virt. eigenvalues -- 1.64226 1.65303 1.66859 1.67623 1.67870 Alpha virt. eigenvalues -- 1.69939 1.72212 1.73194 1.73883 1.75401 Alpha virt. eigenvalues -- 1.75570 1.76586 1.77669 1.79652 1.80130 Alpha virt. eigenvalues -- 1.80986 1.82001 1.83632 1.84235 1.84803 Alpha virt. eigenvalues -- 1.85465 1.88207 1.88762 1.89109 1.90542 Alpha virt. eigenvalues -- 1.93076 1.94334 1.96891 1.97740 2.00212 Alpha virt. eigenvalues -- 2.02466 2.04664 2.05148 2.09203 2.14998 Alpha virt. eigenvalues -- 2.16821 2.17439 2.19362 2.20549 2.22669 Alpha virt. eigenvalues -- 2.24179 2.24558 2.26160 2.28183 2.31949 Alpha virt. eigenvalues -- 2.33095 2.36146 2.37192 2.39112 2.39376 Alpha virt. eigenvalues -- 2.40367 2.45152 2.49475 2.51952 2.52194 Alpha virt. eigenvalues -- 2.54564 2.57307 2.58827 2.59304 2.61852 Alpha virt. eigenvalues -- 2.63539 2.63660 2.65367 2.65933 2.67647 Alpha virt. eigenvalues -- 2.68056 2.70710 2.71973 2.72757 2.76075 Alpha virt. eigenvalues -- 2.77078 2.77980 2.78812 2.79114 2.81073 Alpha virt. eigenvalues -- 2.81611 2.82619 2.83218 2.83660 2.84383 Alpha virt. eigenvalues -- 2.85221 2.86516 2.87193 2.88446 2.89871 Alpha virt. eigenvalues -- 2.92578 2.94397 2.96511 2.98007 3.00132 Alpha virt. eigenvalues -- 3.03358 3.04411 3.04862 3.07078 3.07320 Alpha virt. eigenvalues -- 3.09576 3.09969 3.10346 3.11191 3.11882 Alpha virt. eigenvalues -- 3.13600 3.13929 3.16548 3.18137 3.18365 Alpha virt. eigenvalues -- 3.18869 3.21375 3.22915 3.24138 3.26059 Alpha virt. eigenvalues -- 3.26114 3.27011 3.28954 3.29919 3.30748 Alpha virt. eigenvalues -- 3.32959 3.33924 3.34805 3.35302 3.36235 Alpha virt. eigenvalues -- 3.36554 3.37324 3.39159 3.41208 3.42550 Alpha virt. eigenvalues -- 3.43651 3.44866 3.45812 3.45870 3.46064 Alpha virt. eigenvalues -- 3.47552 3.48146 3.50331 3.51066 3.51673 Alpha virt. eigenvalues -- 3.53923 3.54346 3.56722 3.56905 3.57591 Alpha virt. eigenvalues -- 3.58055 3.58499 3.59221 3.60461 3.60920 Alpha virt. eigenvalues -- 3.61914 3.62180 3.62863 3.63594 3.63952 Alpha virt. eigenvalues -- 3.65647 3.66478 3.67643 3.68941 3.70214 Alpha virt. eigenvalues -- 3.70816 3.72443 3.73128 3.75668 3.77092 Alpha virt. eigenvalues -- 3.78341 3.78510 3.80271 3.80533 3.80839 Alpha virt. eigenvalues -- 3.82539 3.84978 3.85312 3.86180 3.86983 Alpha virt. eigenvalues -- 3.88663 3.92074 3.93292 3.94265 3.95415 Alpha virt. eigenvalues -- 3.96349 3.97483 4.00057 4.01100 4.04363 Alpha virt. eigenvalues -- 4.05393 4.10073 4.10861 4.12135 4.14019 Alpha virt. eigenvalues -- 4.16635 4.17450 4.17804 4.23583 4.27484 Alpha virt. eigenvalues -- 4.32370 4.41106 4.46958 4.54227 4.55887 Alpha virt. eigenvalues -- 4.62486 4.65158 4.66769 4.75724 4.79696 Alpha virt. eigenvalues -- 4.81257 4.81513 4.83116 4.85158 5.00351 Alpha virt. eigenvalues -- 5.01239 5.03385 5.03667 5.04866 5.10165 Alpha virt. eigenvalues -- 5.13131 5.26012 5.28721 5.48931 5.49224 Alpha virt. eigenvalues -- 5.51080 5.89299 5.98738 6.31832 6.71481 Alpha virt. eigenvalues -- 6.73180 6.80265 6.83316 6.90973 6.94729 Alpha virt. eigenvalues -- 6.97544 7.02770 7.03970 7.07478 7.15474 Alpha virt. eigenvalues -- 7.25043 7.28415 7.43892 7.51101 23.67684 Alpha virt. eigenvalues -- 23.73190 23.87868 23.99134 24.00591 24.02944 Alpha virt. eigenvalues -- 24.04299 24.06607 24.07778 24.10586 24.13517 Alpha virt. eigenvalues -- 24.14515 24.16359 24.17832 24.25609 35.54894 Alpha virt. eigenvalues -- 49.93512 50.04255 50.05236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886755 0.199531 -0.046834 0.125870 0.047011 -0.013750 2 O 0.199531 8.449353 0.495913 -0.662059 0.073985 -0.061295 3 C -0.046834 0.495913 6.959410 -1.426480 1.212080 -0.976744 4 C 0.125870 -0.662059 -1.426480 10.079478 -2.114178 0.582086 5 C 0.047011 0.073985 1.212080 -2.114178 8.977649 -0.937924 6 C -0.013750 -0.061295 -0.976744 0.582086 -0.937924 7.231281 7 C -0.048581 0.070149 0.511542 -1.595525 0.369938 0.716060 8 C -0.201696 0.030589 -0.124025 -0.344531 -0.646846 -0.044103 9 H -0.004013 -0.006660 -0.145816 0.010254 -0.017275 0.038197 10 H 0.000536 -0.000459 0.010895 -0.015877 0.028010 -0.065578 11 C -0.004777 -0.008302 -0.411628 0.637806 0.151324 0.181693 12 C -0.000513 -0.001304 -0.122162 0.230603 -0.696055 -0.433485 13 C -0.000375 -0.000124 -0.095985 0.163839 0.122746 -0.686323 14 C -0.000167 -0.000008 -0.026711 0.161705 -0.043091 -0.325425 15 C 0.000000 0.000013 -0.005691 -0.023697 -0.045647 0.000659 16 C 0.000095 0.000164 -0.009812 0.071762 -0.014956 -0.129230 17 C 0.000547 0.001506 0.040027 -0.248886 0.147212 0.210504 18 C -0.000019 -0.001804 -0.046464 0.283161 -0.447343 -0.068773 19 H 0.000032 0.000024 0.001496 -0.013009 -0.012863 0.026993 20 H -0.000001 0.000000 -0.000180 0.001133 -0.000203 -0.002046 21 N 0.000000 -0.000000 0.000446 -0.000784 -0.000691 0.001097 22 O -0.000000 -0.000000 0.000021 -0.000153 -0.000153 0.000533 23 O -0.000000 -0.000000 -0.000156 -0.000764 0.000056 0.001175 24 H 0.000000 -0.000000 0.000009 0.000015 0.000144 0.000157 25 H -0.000000 0.000000 0.000025 -0.000321 -0.002220 0.004326 26 H -0.000002 0.000000 -0.000564 0.001218 -0.003820 0.018863 27 H 0.000014 -0.000006 -0.000034 -0.001577 -0.002210 -0.103125 28 H 0.000076 -0.000805 0.033441 -0.122356 0.519248 -0.075603 29 H -0.001755 0.008486 -0.106958 0.512326 -0.113794 0.032347 30 H 0.407300 -0.044810 0.015709 -0.005116 0.002164 -0.001606 31 H 0.413731 -0.031492 -0.040676 0.016714 -0.006217 0.003159 32 H 0.414683 -0.032772 -0.037487 0.004269 -0.002063 0.002296 7 8 9 10 11 12 1 C -0.048581 -0.201696 -0.004013 0.000536 -0.004777 -0.000513 2 O 0.070149 0.030589 -0.006660 -0.000459 -0.008302 -0.001304 3 C 0.511542 -0.124025 -0.145816 0.010895 -0.411628 -0.122162 4 C -1.595525 -0.344531 0.010254 -0.015877 0.637806 0.230603 5 C 0.369938 -0.646846 -0.017275 0.028010 0.151324 -0.696055 6 C 0.716060 -0.044103 0.038197 -0.065578 0.181693 -0.433485 7 C 8.107698 -0.411850 0.016183 0.436615 -0.986539 -0.099279 8 C -0.411850 7.000677 0.444300 -0.032504 0.361474 -0.215523 9 H 0.016183 0.444300 0.545309 -0.006087 0.009838 0.001459 10 H 0.436615 -0.032504 -0.006087 0.553555 -0.012326 -0.009552 11 C -0.986539 0.361474 0.009838 -0.012326 9.193417 -1.854689 12 C -0.099279 -0.215523 0.001459 -0.009552 -1.854689 11.610946 13 C -0.590506 0.143895 -0.000076 0.000541 -0.600819 -1.887827 14 C -0.064179 -0.030365 -0.000006 0.000168 -0.009168 0.202907 15 C 0.012217 0.013762 -0.000005 -0.000041 -0.152169 -0.226214 16 C -0.074583 0.014235 0.000009 0.000027 -0.038050 -0.840443 17 C 0.099883 0.027968 0.000046 0.000097 0.106276 0.460846 18 C -0.224013 0.012687 0.000270 -0.001703 -0.642957 -0.032807 19 H 0.007189 -0.001363 -0.000003 0.000021 0.017615 -0.028480 20 H -0.000296 0.000079 -0.000000 -0.000000 -0.000235 -0.002243 21 N 0.000572 -0.000043 -0.000000 0.000000 -0.001766 -0.008144 22 O 0.000060 -0.000017 0.000000 -0.000000 -0.000443 0.010670 23 O 0.000249 -0.000079 0.000000 -0.000000 -0.000531 0.012947 24 H 0.000021 -0.000003 0.000000 -0.000000 0.001306 0.003517 25 H 0.000539 -0.000102 -0.000000 0.000000 -0.010715 0.032388 26 H -0.000334 -0.000436 -0.000001 -0.000072 0.033098 0.390587 27 H -0.010579 0.017048 -0.000023 0.004733 0.403049 -0.004797 28 H 0.020212 -0.010013 0.000103 -0.000458 -0.038247 0.011204 29 H -0.010981 0.028306 -0.000328 0.000091 0.005696 -0.001126 30 H 0.002582 -0.004524 0.000282 -0.000002 -0.000159 -0.000001 31 H 0.012186 0.009378 -0.001497 0.000050 0.000334 0.000067 32 H 0.003249 0.024163 -0.001404 0.000037 -0.000015 -0.000096 13 14 15 16 17 18 1 C -0.000375 -0.000167 0.000000 0.000095 0.000547 -0.000019 2 O -0.000124 -0.000008 0.000013 0.000164 0.001506 -0.001804 3 C -0.095985 -0.026711 -0.005691 -0.009812 0.040027 -0.046464 4 C 0.163839 0.161705 -0.023697 0.071762 -0.248886 0.283161 5 C 0.122746 -0.043091 -0.045647 -0.014956 0.147212 -0.447343 6 C -0.686323 -0.325425 0.000659 -0.129230 0.210504 -0.068773 7 C -0.590506 -0.064179 0.012217 -0.074583 0.099883 -0.224013 8 C 0.143895 -0.030365 0.013762 0.014235 0.027968 0.012687 9 H -0.000076 -0.000006 -0.000005 0.000009 0.000046 0.000270 10 H 0.000541 0.000168 -0.000041 0.000027 0.000097 -0.001703 11 C -0.600819 -0.009168 -0.152169 -0.038050 0.106276 -0.642957 12 C -1.887827 0.202907 -0.226214 -0.840443 0.460846 -0.032807 13 C 10.264597 -0.862216 0.746809 -1.624250 0.035542 -0.301790 14 C -0.862216 11.450763 -1.875303 -0.132933 -2.577288 0.050762 15 C 0.746809 -1.875303 10.517623 -0.628225 -0.922538 -1.856096 16 C -1.624250 -0.132933 -0.628225 10.493552 -0.771964 0.000184 17 C 0.035542 -2.577288 -0.922538 -0.771964 10.937483 -1.827407 18 C -0.301790 0.050762 -1.856096 0.000184 -1.827407 11.389445 19 H -0.087126 0.026469 -0.009792 0.039065 -0.115055 0.495829 20 H 0.033917 -0.013432 0.004544 -0.114835 0.513964 -0.064507 21 N -0.030240 0.013456 -0.071548 0.063892 -0.062963 0.093282 22 O 0.050961 0.072298 0.250938 -0.493459 0.048145 0.004890 23 O 0.058786 0.010900 0.066348 -0.497105 0.254573 0.038927 24 H 0.025528 -0.043979 0.485051 -0.108544 -0.000391 -0.008035 25 H -0.146106 0.484459 -0.052831 0.033625 -0.000405 0.001614 26 H -0.115213 0.003805 0.006711 0.001533 -0.004936 -0.003099 27 H 0.024928 -0.004815 0.000857 -0.000470 0.002380 0.002492 28 H 0.021272 0.005143 -0.001128 0.001414 -0.011621 -0.010921 29 H -0.001346 -0.000381 0.000110 0.000085 0.001586 -0.000198 30 H -0.000007 -0.000000 0.000000 0.000000 0.000003 -0.000002 31 H -0.000016 -0.000000 0.000000 0.000001 0.000026 -0.000013 32 H 0.000029 -0.000001 0.000000 -0.000005 -0.000079 0.000061 19 20 21 22 23 24 1 C 0.000032 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000024 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.001496 -0.000180 0.000446 0.000021 -0.000156 0.000009 4 C -0.013009 0.001133 -0.000784 -0.000153 -0.000764 0.000015 5 C -0.012863 -0.000203 -0.000691 -0.000153 0.000056 0.000144 6 C 0.026993 -0.002046 0.001097 0.000533 0.001175 0.000157 7 C 0.007189 -0.000296 0.000572 0.000060 0.000249 0.000021 8 C -0.001363 0.000079 -0.000043 -0.000017 -0.000079 -0.000003 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000021 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.017615 -0.000235 -0.001766 -0.000443 -0.000531 0.001306 12 C -0.028480 -0.002243 -0.008144 0.010670 0.012947 0.003517 13 C -0.087126 0.033917 -0.030240 0.050961 0.058786 0.025528 14 C 0.026469 -0.013432 0.013456 0.072298 0.010900 -0.043979 15 C -0.009792 0.004544 -0.071548 0.250938 0.066348 0.485051 16 C 0.039065 -0.114835 0.063892 -0.493459 -0.497105 -0.108544 17 C -0.115055 0.513964 -0.062963 0.048145 0.254573 -0.000391 18 C 0.495829 -0.064507 0.093282 0.004890 0.038927 -0.008035 19 H 0.526826 -0.004900 -0.000738 0.000047 0.000193 0.000082 20 H -0.004900 0.510262 -0.009468 0.000007 0.002582 -0.000290 21 N -0.000738 -0.009468 6.187194 0.433542 0.435684 -0.009046 22 O 0.000047 0.000007 0.433542 7.894459 -0.069306 0.001920 23 O 0.000193 0.002582 0.435684 -0.069306 7.890773 -0.000100 24 H 0.000082 -0.000290 -0.009046 0.001920 -0.000100 0.511352 25 H -0.000357 0.000075 -0.000534 0.000153 0.000047 -0.005335 26 H 0.000062 0.000024 -0.000025 0.000001 0.000000 -0.000018 27 H -0.000154 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000497 0.000024 -0.000007 -0.000005 -0.000009 -0.000003 29 H 0.000029 -0.000000 0.000000 -0.000000 0.000001 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000002 0.000014 0.000076 -0.001755 0.407300 2 O 0.000000 0.000000 -0.000006 -0.000805 0.008486 -0.044810 3 C 0.000025 -0.000564 -0.000034 0.033441 -0.106958 0.015709 4 C -0.000321 0.001218 -0.001577 -0.122356 0.512326 -0.005116 5 C -0.002220 -0.003820 -0.002210 0.519248 -0.113794 0.002164 6 C 0.004326 0.018863 -0.103125 -0.075603 0.032347 -0.001606 7 C 0.000539 -0.000334 -0.010579 0.020212 -0.010981 0.002582 8 C -0.000102 -0.000436 0.017048 -0.010013 0.028306 -0.004524 9 H -0.000000 -0.000001 -0.000023 0.000103 -0.000328 0.000282 10 H 0.000000 -0.000072 0.004733 -0.000458 0.000091 -0.000002 11 C -0.010715 0.033098 0.403049 -0.038247 0.005696 -0.000159 12 C 0.032388 0.390587 -0.004797 0.011204 -0.001126 -0.000001 13 C -0.146106 -0.115213 0.024928 0.021272 -0.001346 -0.000007 14 C 0.484459 0.003805 -0.004815 0.005143 -0.000381 -0.000000 15 C -0.052831 0.006711 0.000857 -0.001128 0.000110 0.000000 16 C 0.033625 0.001533 -0.000470 0.001414 0.000085 0.000000 17 C -0.000405 -0.004936 0.002380 -0.011621 0.001586 0.000003 18 C 0.001614 -0.003099 0.002492 -0.010921 -0.000198 -0.000002 19 H -0.000357 0.000062 -0.000154 -0.000497 0.000029 0.000000 20 H 0.000075 0.000024 -0.000001 0.000024 -0.000000 0.000000 21 N -0.000534 -0.000025 0.000002 -0.000007 0.000000 0.000000 22 O 0.000153 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000047 0.000000 0.000000 -0.000009 0.000001 -0.000000 24 H -0.005335 -0.000018 -0.000001 -0.000003 -0.000000 -0.000000 25 H 0.537718 0.004443 -0.000063 0.000013 -0.000000 0.000000 26 H 0.004443 0.564047 -0.012663 -0.000183 -0.000001 -0.000000 27 H -0.000063 -0.012663 0.569023 0.000085 0.000023 0.000000 28 H 0.000013 -0.000183 0.000085 0.543181 -0.005690 -0.000001 29 H -0.000000 -0.000001 0.000023 -0.005690 0.543795 -0.000038 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000038 0.528368 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000090 -0.025116 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000075 -0.024887 31 32 1 C 0.413731 0.414683 2 O -0.031492 -0.032772 3 C -0.040676 -0.037487 4 C 0.016714 0.004269 5 C -0.006217 -0.002063 6 C 0.003159 0.002296 7 C 0.012186 0.003249 8 C 0.009378 0.024163 9 H -0.001497 -0.001404 10 H 0.000050 0.000037 11 C 0.000334 -0.000015 12 C 0.000067 -0.000096 13 C -0.000016 0.000029 14 C -0.000000 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000026 -0.000079 18 C -0.000013 0.000061 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 N -0.000000 0.000000 22 O -0.000000 0.000000 23 O 0.000000 -0.000000 24 H -0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000090 0.000075 30 H -0.025116 -0.024887 31 H 0.543396 -0.044192 32 H -0.044192 0.544644 Mulliken charges: 1 1 C -0.173699 2 O -0.477814 3 C 0.343394 4 C -0.306926 5 C -0.544018 6 C 0.873585 7 C -0.269897 8 C -0.060539 9 H 0.116945 10 H 0.109282 11 C -0.329391 12 C -0.503402 13 C 1.336953 14 C -0.473365 15 C -0.234718 16 C 0.759221 17 C -0.345080 18 C -0.835650 19 H 0.132366 20 H 0.146027 21 N -0.033168 22 O -0.205109 23 O -0.205191 24 H 0.146642 25 H 0.119562 26 H 0.116975 27 H 0.115884 28 H 0.122134 29 H 0.109554 30 H 0.149860 31 H 0.150087 32 H 0.149497 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275746 2 O -0.477814 3 C 0.343394 4 C -0.197372 5 C -0.421885 6 C 0.873585 7 C -0.160615 8 C 0.056406 11 C -0.213507 12 C -0.386428 13 C 1.336953 14 C -0.353804 15 C -0.088076 16 C 0.759221 17 C -0.199053 18 C -0.703284 21 N -0.033168 22 O -0.205109 23 O -0.205191 Electronic spatial extent (au): = 7534.9218 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3301 Y= 4.6784 Z= -0.8995 Tot= 9.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.3391 YY= -110.0923 ZZ= -111.4274 XY= 21.6323 XZ= 9.1588 YZ= 0.1319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3862 YY= 3.8607 ZZ= 2.5255 XY= 21.6323 XZ= 9.1588 YZ= 0.1319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -374.6365 YYY= 25.8098 ZZZ= 0.1300 XYY= -37.5517 XXY= 67.2783 XXZ= -33.9880 XZZ= 6.6982 YZZ= -12.1984 YYZ= 2.7334 XYZ= 2.9986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8104.5326 YYYY= -1586.8568 ZZZZ= -344.2063 XXXY= 739.1324 XXXZ= 152.9003 YYYX= 114.0875 YYYZ= -12.0909 ZZZX= 8.4833 ZZZY= 3.2656 XXYY= -1691.5820 XXZZ= -1394.9990 YYZZ= -333.6504 XXYZ= 23.7100 YYXZ= 62.7469 ZZXY= -0.9805 N-N= 1.273671796657D+03 E-N=-4.551972155284D+03 KE= 8.565549538365D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\30- Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\ C15H13O3N cis-Knoevenagel 1 Cs\\0,1\C,0.0091725731,0.0194086167,-0.028 772199\O,-0.0009472244,-0.0000976415,1.4005635149\C,1.1894272349,-0.00 20721978,2.0573793922\C,1.1176473298,-0.01018551,3.4566819104\C,2.2713 024953,-0.0219582502,4.2158669376\C,3.5420106844,-0.0230870104,3.61361 33349\C,3.5904790182,0.0239728021,2.2153816337\C,2.4388255981,0.019454 1754,1.4356498289\H,2.5278834472,0.0430169731,0.3590228841\H,4.5542996 849,0.0561159123,1.7196125208\C,4.7998038519,0.0097605287,4.3672303057 \C,5.1288625526,-0.4851629077,5.5767000868\C,4.3879493692,-1.363973988 ,6.4879854445\C,4.6195368382,-1.2507996546,7.8705057877\C,3.9870198475 ,-2.080271504,8.778737853\C,3.1225241618,-3.0611319936,8.3017656413\C, 2.8928569012,-3.2246653797,6.9370013918\C,3.5224540329,-2.3793608571,6 .0432980988\H,3.3565412957,-2.517970047,4.9841023916\H,2.2365084964,-4 .0096745429,6.5910723588\N,2.4549675081,-3.9439462711,9.2474047893\O,2 .6784933107,-3.7920678793,10.4493171271\O,1.6935708421,-4.8061982627,8 .8065842822\H,4.1581805227,-1.978743825,9.8403232365\H,5.3027715681,-0 .4927874628,8.2335702837\H,6.1107285176,-0.2052954666,5.9477937901\H,5 .5952288958,0.5519512666,3.8620556079\H,2.1859504532,-0.0076678225,5.2 944619131\H,0.14328652,0.0032336232,3.9296285714\H,-1.0348271061,0.012 4496901,-0.331518406\H,0.4930866867,0.9233741495,-0.4057330372\H,0.512 1584473,-0.8634693625,-0.4299183816\\Version=ES64L-G16RevC.01\State=1- A\HF=-859.9970033\RMSD=5.718e-09\RMSF=4.864e-06\Dipole=1.1212292,1.899 3033,-3.0642178\Quadrupole=6.9786996,-9.3509173,2.3722177,-1.1478503,9 .7694835,12.4318623\PG=C01 [X(C15H13N1O3)]\\@ The archive entry for this job was punched. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 6 hours 30 minutes 33.1 seconds. Elapsed time: 0 days 6 hours 31 minutes 49.3 seconds. File lengths (MBytes): RWF= 317 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 01:03:51 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.chk" ------------------------------ C15H13O3N cis-Knoevenagel 1 Cs ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0091725731,0.0194086167,-0.028772199 O,0,-0.0009472244,-0.0000976415,1.4005635149 C,0,1.1894272349,-0.0020721978,2.0573793922 C,0,1.1176473298,-0.01018551,3.4566819104 C,0,2.2713024953,-0.0219582502,4.2158669376 C,0,3.5420106844,-0.0230870104,3.6136133349 C,0,3.5904790182,0.0239728021,2.2153816337 C,0,2.4388255981,0.0194541754,1.4356498289 H,0,2.5278834472,0.0430169731,0.3590228841 H,0,4.5542996849,0.0561159123,1.7196125208 C,0,4.7998038519,0.0097605287,4.3672303057 C,0,5.1288625526,-0.4851629077,5.5767000868 C,0,4.3879493692,-1.363973988,6.4879854445 C,0,4.6195368382,-1.2507996546,7.8705057877 C,0,3.9870198475,-2.080271504,8.778737853 C,0,3.1225241618,-3.0611319936,8.3017656413 C,0,2.8928569012,-3.2246653797,6.9370013918 C,0,3.5224540329,-2.3793608571,6.0432980988 H,0,3.3565412957,-2.517970047,4.9841023916 H,0,2.2365084964,-4.0096745429,6.5910723588 N,0,2.4549675081,-3.9439462711,9.2474047893 O,0,2.6784933107,-3.7920678793,10.4493171271 O,0,1.6935708421,-4.8061982627,8.8065842822 H,0,4.1581805227,-1.978743825,9.8403232365 H,0,5.3027715681,-0.4927874628,8.2335702837 H,0,6.1107285176,-0.2052954666,5.9477937901 H,0,5.5952288958,0.5519512666,3.8620556079 H,0,2.1859504532,-0.0076678225,5.2944619131 H,0,0.14328652,0.0032336232,3.9296285714 H,0,-1.0348271061,0.0124496901,-0.331518406 H,0,0.4930866867,0.9233741495,-0.4057330372 H,0,0.5121584473,-0.8634693625,-0.4299183816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3596 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4012 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3957 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3811 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4062 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3999 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4666 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3908 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3476 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4669 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0863 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4063 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4064 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3831 calculate D2E/DX2 analytically ! ! R24 R(14,25) 1.0831 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3917 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.0801 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3936 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.4558 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3819 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0801 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.081 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.2319 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2319 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7588 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.0664 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.0631 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5497 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.558 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.7603 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4814 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.9522 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.649 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.394 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4127 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 118.8204 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.7639 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.2928 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.8119 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 119.881 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.3255 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.7022 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 118.8678 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.0869 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.2389 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.6719 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.4431 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.1949 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.3589 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 131.4791 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 113.5703 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 114.9328 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 130.8634 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 115.6373 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 113.4942 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 118.6418 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 123.1589 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 118.0529 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 121.4643 calculate D2E/DX2 analytically ! ! A36 A(13,14,25) 119.3213 calculate D2E/DX2 analytically ! ! A37 A(15,14,25) 119.2129 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 118.7953 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 121.1027 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 120.1015 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 121.3794 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 119.3152 calculate D2E/DX2 analytically ! ! A43 A(17,16,21) 119.3023 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.1096 calculate D2E/DX2 analytically ! ! A45 A(16,17,20) 119.9384 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 120.95 calculate D2E/DX2 analytically ! ! A47 A(13,18,17) 121.1673 calculate D2E/DX2 analytically ! ! A48 A(13,18,19) 119.7909 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 119.0323 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 118.4111 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 118.3885 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 123.2004 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.7277 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.5022 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 60.9495 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.4841 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.2874 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.5595 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -1.0617 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -1.199 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 178.1798 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.5731 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.2137 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.4021 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -178.9573 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.145 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 178.7696 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.2216 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -0.597 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.6488 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 177.8831 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -176.9613 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) -0.727 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -2.476 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 178.0836 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -178.8989 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 1.6607 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 31.5842 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,27) -146.7792 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -152.2361 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,27) 29.4005 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 1.4811 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.1476 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -179.0754 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.2959 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 8.262 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,26) -172.6255 calculate D2E/DX2 analytically ! ! D36 D(27,11,12,13) -173.3923 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,26) 5.7202 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -150.7919 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) 33.6956 calculate D2E/DX2 analytically ! ! D40 D(26,12,13,14) 30.0804 calculate D2E/DX2 analytically ! ! D41 D(26,12,13,18) -145.432 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.792 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,25) 2.6582 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,15) -2.0484 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,25) 178.4017 calculate D2E/DX2 analytically ! ! D46 D(12,13,18,17) 176.9351 calculate D2E/DX2 analytically ! ! D47 D(12,13,18,19) -1.9306 calculate D2E/DX2 analytically ! ! D48 D(14,13,18,17) 1.3978 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,19) -177.4679 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 1.1692 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,24) -179.0965 calculate D2E/DX2 analytically ! ! D52 D(25,14,15,16) -179.2805 calculate D2E/DX2 analytically ! ! D53 D(25,14,15,24) 0.4538 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) 0.4053 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,21) 179.7516 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) -179.3318 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,21) 0.0145 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) -1.033 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,20) 178.455 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,18) 179.6206 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,20) -0.8914 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,22) 0.0409 calculate D2E/DX2 analytically ! ! D63 D(15,16,21,23) -179.9882 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,22) 179.401 calculate D2E/DX2 analytically ! ! D65 D(17,16,21,23) -0.6282 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) 0.1 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 178.9741 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) -179.3827 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) -0.5086 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 0.009173 0.019409 -0.028772 2 8 0 -0.000947 -0.000098 1.400564 3 6 0 1.189427 -0.002072 2.057379 4 6 0 1.117647 -0.010186 3.456682 5 6 0 2.271302 -0.021958 4.215867 6 6 0 3.542011 -0.023087 3.613613 7 6 0 3.590479 0.023973 2.215382 8 6 0 2.438826 0.019454 1.435650 9 1 0 2.527883 0.043017 0.359023 10 1 0 4.554300 0.056116 1.719613 11 6 0 4.799804 0.009761 4.367230 12 6 0 5.128863 -0.485163 5.576700 13 6 0 4.387949 -1.363974 6.487985 14 6 0 4.619537 -1.250800 7.870506 15 6 0 3.987020 -2.080272 8.778738 16 6 0 3.122524 -3.061132 8.301766 17 6 0 2.892857 -3.224665 6.937001 18 6 0 3.522454 -2.379361 6.043298 19 1 0 3.356541 -2.517970 4.984102 20 1 0 2.236508 -4.009675 6.591072 21 7 0 2.454968 -3.943946 9.247405 22 8 0 2.678493 -3.792068 10.449317 23 8 0 1.693571 -4.806198 8.806584 24 1 0 4.158181 -1.978744 9.840323 25 1 0 5.302772 -0.492787 8.233570 26 1 0 6.110729 -0.205295 5.947794 27 1 0 5.595229 0.551951 3.862056 28 1 0 2.185950 -0.007668 5.294462 29 1 0 0.143287 0.003234 3.929629 30 1 0 -1.034827 0.012450 -0.331518 31 1 0 0.493087 0.923374 -0.405733 32 1 0 0.512158 -0.863469 -0.429918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429505 0.000000 3 C 2.396975 1.359560 0.000000 4 C 3.657592 2.340722 1.401166 0.000000 5 C 4.809980 3.617946 2.414522 1.381094 0.000000 6 C 5.074419 4.177400 2.820807 2.429471 1.406204 7 C 4.226346 3.682778 2.406386 2.767109 2.396722 8 C 2.836855 2.440103 1.395710 2.414738 2.785567 9 H 2.548499 2.735261 2.162848 3.403981 3.865915 10 H 4.869946 4.566752 3.382283 3.851284 3.383705 11 C 6.501929 5.643440 4.286067 3.793122 2.533226 12 C 7.608360 6.632522 5.304540 4.561790 3.198761 13 C 7.972174 6.855978 5.631660 4.660088 3.382857 14 C 9.234039 8.048185 6.864212 5.769246 4.514492 15 C 9.889599 8.641091 7.571136 6.390840 5.291515 16 C 9.411724 8.170226 7.217137 6.066518 5.162918 17 C 8.207415 7.030226 6.090771 5.059335 4.248321 18 C 7.413992 6.295255 5.194426 4.252843 3.234537 19 H 6.540037 5.518529 4.426266 3.692512 2.828074 20 H 8.063304 6.929956 6.140979 5.203092 4.641626 21 N 10.379670 9.119122 8.296772 7.127087 6.382170 22 O 11.464859 10.170466 9.327701 8.101594 7.296262 23 O 10.207213 8.989947 8.299732 7.207973 6.655630 24 H 10.890635 9.614725 8.561247 7.339683 6.246905 25 H 9.826029 8.663842 7.436783 6.369210 5.055040 26 H 8.543935 7.620498 6.276610 5.583419 4.215967 27 H 6.828336 6.138476 4.793213 4.530901 3.391613 28 H 5.751167 4.465985 3.387004 2.125727 1.082061 29 H 3.960705 2.533177 2.144704 1.083161 2.147328 30 H 1.087032 2.017219 3.264100 4.357077 5.622312 31 H 1.092440 2.087960 2.721813 4.022420 5.041318 32 H 1.092422 2.087906 2.717968 4.024969 5.038457 6 7 8 9 10 6 C 0.000000 7 C 1.399863 0.000000 8 C 2.441793 1.390794 0.000000 9 H 3.409572 2.139051 1.080561 0.000000 10 H 2.149009 1.084330 2.134762 2.440848 0.000000 11 C 1.466650 2.468425 3.764104 4.607435 2.659380 12 C 2.566188 3.731528 4.963792 5.853907 3.937033 13 C 3.282622 4.562620 5.589191 6.557717 4.978123 14 C 4.559548 5.887651 6.912049 7.903882 6.288543 15 C 5.577504 6.903820 7.792733 8.805057 7.397108 16 C 5.602183 6.839658 7.556520 8.548479 7.422396 17 C 4.660087 5.773562 6.402759 7.353962 6.383186 18 C 3.384638 4.520352 5.306504 6.258440 5.068581 19 H 2.852557 3.765902 4.457829 5.351326 4.326365 20 H 5.144169 6.103296 6.546235 7.439600 6.755289 21 N 6.949418 8.153718 8.759699 9.741895 8.779257 22 O 7.853517 9.120942 9.789348 10.795582 9.722906 23 O 7.298070 8.388848 8.841550 9.776107 9.058203 24 H 6.555622 7.903980 8.808377 9.830587 8.381140 25 H 4.966377 6.278342 7.394342 8.366337 6.579753 26 H 3.475616 4.509448 5.821755 6.643252 4.513128 27 H 2.146648 2.647512 4.016700 4.683894 2.432992 28 H 2.159720 3.384440 3.867184 4.947529 4.288670 29 H 3.413486 3.849962 3.389645 4.293846 4.933964 30 H 6.042580 5.280179 3.897332 3.629144 5.953770 31 H 5.132920 4.156080 2.827307 2.345267 4.665049 32 H 5.122148 4.154663 2.823463 2.346762 4.669585 11 12 13 14 15 11 C 0.000000 12 C 1.347608 0.000000 13 C 2.560151 1.466868 0.000000 14 C 3.727526 2.471266 1.406344 0.000000 15 C 4.948763 3.755159 2.433387 1.383108 0.000000 16 C 5.265379 4.252881 2.787731 2.388375 1.391741 17 C 4.549910 3.788801 2.428804 2.783703 2.428749 18 C 3.185707 2.527103 1.406357 2.411624 2.790682 19 H 2.975392 2.761268 2.158049 3.395910 3.871478 20 H 5.260401 4.670851 3.411606 3.863569 3.401877 21 N 6.704190 5.708500 4.243474 3.719442 2.457665 22 O 7.479682 6.378270 4.950760 4.108036 2.726412 23 O 7.249138 6.395680 4.948180 4.698764 3.562494 24 H 5.858377 4.620767 3.415978 2.150101 1.080077 25 H 3.931172 2.662567 2.154746 1.083147 2.132725 26 H 2.064692 1.086323 2.145300 2.648311 4.004987 27 H 1.087140 2.057452 3.467535 4.502173 5.804197 28 H 2.773498 2.994727 2.848309 3.755492 4.436183 29 H 4.677039 5.273267 5.141168 6.094254 6.529100 30 H 7.491406 8.552528 8.820809 10.041954 10.611088 31 H 6.493357 7.698305 8.241679 9.500040 10.275406 32 H 6.493002 7.585284 7.945417 9.269176 9.917390 16 17 18 19 20 16 C 0.000000 17 C 1.393582 0.000000 18 C 2.392787 1.381896 0.000000 19 H 3.369967 2.127965 1.081034 0.000000 20 H 2.147377 1.080139 2.147472 2.462115 0.000000 21 N 1.455756 2.459080 3.722063 4.584974 2.666111 22 O 2.311581 3.564303 4.703298 5.652579 3.889570 23 O 2.311278 2.726696 4.107323 4.755295 2.416138 24 H 2.147396 3.403328 3.870664 4.951391 4.286623 25 H 3.369647 3.866773 3.394994 4.295139 4.946541 26 H 4.756716 4.522148 3.381545 3.723266 5.467786 27 H 6.235356 5.569644 4.200810 3.961708 6.287843 28 H 4.386877 3.680588 2.823460 2.787153 4.207115 29 H 6.114064 5.198438 4.643612 4.218221 5.250552 30 H 10.063005 8.873387 8.193159 7.344587 8.648779 31 H 9.930295 8.768174 7.853351 7.006607 8.736691 32 H 9.374755 8.094101 7.298105 6.335575 7.884561 21 22 23 24 25 21 N 0.000000 22 O 1.231919 0.000000 23 O 1.231879 2.167280 0.000000 24 H 2.667303 2.418366 3.890683 0.000000 25 H 4.587848 4.762523 5.653334 2.469779 0.000000 26 H 6.183003 6.701409 6.989440 4.702058 2.441356 27 H 7.686112 8.412483 8.269284 6.649001 4.504126 28 H 5.585017 6.413799 5.966853 5.332887 4.311412 29 H 7.014474 7.958513 7.022728 7.415114 6.737228 30 H 10.935607 12.020379 10.684963 11.593039 10.666825 31 H 10.987395 12.035095 10.914942 11.262188 9.988801 32 H 10.339943 11.472901 10.112063 10.955144 9.906736 26 27 28 29 30 26 H 0.000000 27 H 2.278040 0.000000 28 H 3.983690 3.740072 0.000000 29 H 6.302923 5.479903 2.456698 0.000000 30 H 9.515048 7.863509 6.482705 4.421019 0.000000 31 H 8.555647 6.662119 6.018708 4.445715 1.780397 32 H 8.511897 6.801622 6.025156 4.460145 1.780472 31 32 31 H 0.000000 32 H 1.787109 0.000000 Stoichiometry C15H13NO3 Framework group C1[X(C15H13NO3)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.858652 -1.828276 -0.178187 2 8 0 -4.580655 -1.835425 0.462247 3 6 0 -3.754979 -0.771903 0.273616 4 6 0 -2.520818 -0.828965 0.934567 5 6 0 -1.607443 0.198179 0.799874 6 6 0 -1.886427 1.324119 0.004991 7 6 0 -3.140266 1.378193 -0.615152 8 6 0 -4.064862 0.345250 -0.503526 9 1 0 -5.014681 0.427159 -1.012197 10 1 0 -3.400044 2.246957 -1.209741 11 6 0 -0.975228 2.464247 -0.139529 12 6 0 0.369968 2.540624 -0.113840 13 6 0 1.390745 1.487456 -0.090271 14 6 0 2.621623 1.755562 0.534918 15 6 0 3.641391 0.821339 0.551797 16 6 0 3.443440 -0.398779 -0.087790 17 6 0 2.249343 -0.687997 -0.745482 18 6 0 1.235442 0.250954 -0.742025 19 1 0 0.315972 0.032139 -1.266744 20 1 0 2.129956 -1.632597 -1.255558 21 7 0 4.511237 -1.388222 -0.081706 22 8 0 5.563926 -1.111008 0.495028 23 8 0 4.317775 -2.462242 -0.653179 24 1 0 4.579210 1.027940 1.046144 25 1 0 2.772727 2.711915 1.020475 26 1 0 0.784021 3.544884 -0.124702 27 1 0 -1.485930 3.415549 -0.266338 28 1 0 -0.670602 0.136838 1.337855 29 1 0 -2.302110 -1.686513 1.559079 30 1 0 -6.336013 -2.762928 0.104994 31 1 0 -6.466068 -0.988364 0.166807 32 1 0 -5.753107 -1.786045 -1.264678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7654606 0.1564269 0.1351641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 629 symmetry adapted cartesian basis functions of A symmetry. There are 591 symmetry adapted basis functions of A symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1273.6717966566 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.05D-06 NBF= 591 NBsUse= 590 1.00D-06 EigRej= 6.69D-07 NBFU= 590 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237238/Gau-2855633.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. Inv3: Mode=1 IEnd= 18915363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1805 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1642 46. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -859.997003308 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 590 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 590 NOA= 67 NOB= 67 NVA= 523 NVB= 523 **** Warning!!: The largest alpha MO coefficient is 0.16942397D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.54D-14 1.01D-09 XBig12= 6.56D+02 1.82D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.54D-14 1.01D-09 XBig12= 9.39D+01 2.30D+00. 96 vectors produced by pass 2 Test12= 3.54D-14 1.01D-09 XBig12= 1.54D+00 1.68D-01. 96 vectors produced by pass 3 Test12= 3.54D-14 1.01D-09 XBig12= 8.97D-03 1.13D-02. 96 vectors produced by pass 4 Test12= 3.54D-14 1.01D-09 XBig12= 2.35D-05 4.11D-04. 92 vectors produced by pass 5 Test12= 3.54D-14 1.01D-09 XBig12= 3.93D-08 1.54D-05. 47 vectors produced by pass 6 Test12= 3.54D-14 1.01D-09 XBig12= 5.91D-11 7.00D-07. 3 vectors produced by pass 7 Test12= 3.54D-14 1.01D-09 XBig12= 9.45D-14 4.16D-08. 1 vectors produced by pass 8 Test12= 3.54D-14 1.01D-09 XBig12= 1.48D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 623 with 99 vectors. Isotropic polarizability for W= 0.000000 331.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17012 -19.17004 -19.16679 -14.56434 -10.24615 Alpha occ. eigenvalues -- -10.24146 -10.22412 -10.21350 -10.20438 -10.20374 Alpha occ. eigenvalues -- -10.19566 -10.19535 -10.19324 -10.18962 -10.18744 Alpha occ. eigenvalues -- -10.18621 -10.18520 -10.18116 -10.17970 -1.24287 Alpha occ. eigenvalues -- -1.07914 -1.06788 -0.90107 -0.87333 -0.83578 Alpha occ. eigenvalues -- -0.79842 -0.77835 -0.76632 -0.75575 -0.72060 Alpha occ. eigenvalues -- -0.69461 -0.64094 -0.62699 -0.62465 -0.60298 Alpha occ. eigenvalues -- -0.57717 -0.56911 -0.54919 -0.54444 -0.53549 Alpha occ. eigenvalues -- -0.51102 -0.50574 -0.48763 -0.47724 -0.46901 Alpha occ. eigenvalues -- -0.46102 -0.45254 -0.44729 -0.44117 -0.43393 Alpha occ. eigenvalues -- -0.42134 -0.40185 -0.39891 -0.39308 -0.37363 Alpha occ. eigenvalues -- -0.36927 -0.35950 -0.34602 -0.33949 -0.33342 Alpha occ. eigenvalues -- -0.33339 -0.31567 -0.31169 -0.28443 -0.27250 Alpha occ. eigenvalues -- -0.26666 -0.22086 Alpha virt. eigenvalues -- -0.11376 -0.05407 -0.03825 -0.02224 -0.00486 Alpha virt. eigenvalues -- -0.00155 0.01000 0.01318 0.02362 0.02532 Alpha virt. eigenvalues -- 0.02817 0.03189 0.03842 0.04154 0.04579 Alpha virt. eigenvalues -- 0.05035 0.05131 0.05584 0.06443 0.06759 Alpha virt. eigenvalues -- 0.07080 0.08096 0.08177 0.08917 0.09121 Alpha virt. eigenvalues -- 0.09818 0.10102 0.10720 0.11131 0.11276 Alpha virt. eigenvalues -- 0.11812 0.12397 0.12989 0.13136 0.13289 Alpha virt. eigenvalues -- 0.13661 0.13801 0.14075 0.14568 0.14667 Alpha virt. eigenvalues -- 0.15228 0.15432 0.15616 0.16339 0.16520 Alpha virt. eigenvalues -- 0.16809 0.17080 0.17587 0.18041 0.18314 Alpha virt. eigenvalues -- 0.18495 0.19037 0.19378 0.19529 0.19994 Alpha virt. eigenvalues -- 0.20110 0.20461 0.20822 0.20859 0.21081 Alpha virt. eigenvalues -- 0.21317 0.21658 0.21836 0.22135 0.22419 Alpha virt. eigenvalues -- 0.22945 0.23383 0.23605 0.23823 0.24109 Alpha virt. eigenvalues -- 0.24623 0.24702 0.25159 0.25861 0.26127 Alpha virt. eigenvalues -- 0.26183 0.26758 0.27094 0.27349 0.27731 Alpha virt. eigenvalues -- 0.28148 0.28233 0.28656 0.28783 0.28992 Alpha virt. eigenvalues -- 0.29420 0.29885 0.30316 0.30694 0.30761 Alpha virt. eigenvalues -- 0.30959 0.31948 0.32073 0.32476 0.32679 Alpha virt. eigenvalues -- 0.33300 0.33716 0.34220 0.34547 0.35507 Alpha virt. eigenvalues -- 0.36115 0.36631 0.37503 0.38662 0.39006 Alpha virt. eigenvalues -- 0.39591 0.40788 0.41079 0.42699 0.43034 Alpha virt. eigenvalues -- 0.43313 0.44954 0.45129 0.46703 0.48453 Alpha virt. eigenvalues -- 0.48589 0.49281 0.50433 0.50507 0.51159 Alpha virt. eigenvalues -- 0.51788 0.51998 0.52526 0.52679 0.53911 Alpha virt. eigenvalues -- 0.53992 0.54179 0.54586 0.55523 0.55838 Alpha virt. eigenvalues -- 0.56688 0.57180 0.57343 0.58479 0.59276 Alpha virt. eigenvalues -- 0.59739 0.60150 0.60881 0.61499 0.61818 Alpha virt. eigenvalues -- 0.62117 0.62483 0.62978 0.63652 0.64078 Alpha virt. eigenvalues -- 0.64604 0.64937 0.66152 0.66298 0.66485 Alpha virt. eigenvalues -- 0.67184 0.67385 0.67854 0.68420 0.68776 Alpha virt. eigenvalues -- 0.69295 0.69725 0.70082 0.70564 0.71169 Alpha virt. eigenvalues -- 0.71628 0.72283 0.73195 0.74312 0.75286 Alpha virt. eigenvalues -- 0.75352 0.76257 0.77220 0.77986 0.78423 Alpha virt. eigenvalues -- 0.78749 0.79646 0.79965 0.80407 0.80690 Alpha virt. eigenvalues -- 0.81443 0.81974 0.82368 0.82610 0.82915 Alpha virt. eigenvalues -- 0.83420 0.84382 0.84921 0.84994 0.85510 Alpha virt. eigenvalues -- 0.85816 0.86070 0.86799 0.88091 0.88215 Alpha virt. eigenvalues -- 0.88965 0.89677 0.90450 0.91530 0.91994 Alpha virt. eigenvalues -- 0.92712 0.94938 0.95318 0.95456 0.97746 Alpha virt. eigenvalues -- 0.99184 1.00784 1.01847 1.02646 1.02954 Alpha virt. eigenvalues -- 1.03982 1.04428 1.05550 1.06412 1.07057 Alpha virt. eigenvalues -- 1.07780 1.09206 1.10684 1.11238 1.11809 Alpha virt. eigenvalues -- 1.12505 1.12982 1.13441 1.14769 1.15316 Alpha virt. eigenvalues -- 1.16029 1.16648 1.16857 1.17198 1.18188 Alpha virt. eigenvalues -- 1.19683 1.20785 1.21205 1.22494 1.23659 Alpha virt. eigenvalues -- 1.23952 1.24689 1.25471 1.27701 1.27965 Alpha virt. eigenvalues -- 1.28548 1.29037 1.29987 1.30903 1.31397 Alpha virt. eigenvalues -- 1.32466 1.32995 1.33594 1.34921 1.35496 Alpha virt. eigenvalues -- 1.35936 1.36155 1.37004 1.38050 1.39649 Alpha virt. eigenvalues -- 1.40426 1.41396 1.42291 1.43631 1.44754 Alpha virt. eigenvalues -- 1.48171 1.49498 1.50531 1.51036 1.51756 Alpha virt. eigenvalues -- 1.52051 1.52674 1.53980 1.55771 1.57796 Alpha virt. eigenvalues -- 1.59850 1.60106 1.61211 1.62464 1.63680 Alpha virt. eigenvalues -- 1.64226 1.65303 1.66859 1.67623 1.67870 Alpha virt. eigenvalues -- 1.69939 1.72212 1.73194 1.73883 1.75401 Alpha virt. eigenvalues -- 1.75570 1.76586 1.77669 1.79652 1.80130 Alpha virt. eigenvalues -- 1.80986 1.82001 1.83632 1.84235 1.84803 Alpha virt. eigenvalues -- 1.85465 1.88207 1.88762 1.89109 1.90542 Alpha virt. eigenvalues -- 1.93076 1.94334 1.96891 1.97740 2.00212 Alpha virt. eigenvalues -- 2.02466 2.04664 2.05148 2.09203 2.14998 Alpha virt. eigenvalues -- 2.16821 2.17439 2.19362 2.20549 2.22669 Alpha virt. eigenvalues -- 2.24179 2.24558 2.26160 2.28183 2.31949 Alpha virt. eigenvalues -- 2.33095 2.36146 2.37192 2.39112 2.39376 Alpha virt. eigenvalues -- 2.40367 2.45152 2.49475 2.51952 2.52194 Alpha virt. eigenvalues -- 2.54564 2.57307 2.58827 2.59304 2.61852 Alpha virt. eigenvalues -- 2.63539 2.63660 2.65367 2.65933 2.67647 Alpha virt. eigenvalues -- 2.68056 2.70710 2.71973 2.72757 2.76075 Alpha virt. eigenvalues -- 2.77078 2.77980 2.78812 2.79114 2.81073 Alpha virt. eigenvalues -- 2.81611 2.82619 2.83218 2.83660 2.84383 Alpha virt. eigenvalues -- 2.85221 2.86516 2.87193 2.88446 2.89871 Alpha virt. eigenvalues -- 2.92578 2.94397 2.96511 2.98007 3.00132 Alpha virt. eigenvalues -- 3.03358 3.04411 3.04862 3.07078 3.07320 Alpha virt. eigenvalues -- 3.09576 3.09969 3.10346 3.11191 3.11882 Alpha virt. eigenvalues -- 3.13600 3.13929 3.16548 3.18137 3.18365 Alpha virt. eigenvalues -- 3.18869 3.21375 3.22915 3.24138 3.26059 Alpha virt. eigenvalues -- 3.26114 3.27011 3.28954 3.29919 3.30748 Alpha virt. eigenvalues -- 3.32959 3.33924 3.34805 3.35302 3.36235 Alpha virt. eigenvalues -- 3.36554 3.37324 3.39159 3.41208 3.42550 Alpha virt. eigenvalues -- 3.43651 3.44866 3.45812 3.45870 3.46064 Alpha virt. eigenvalues -- 3.47552 3.48146 3.50331 3.51066 3.51673 Alpha virt. eigenvalues -- 3.53923 3.54346 3.56722 3.56905 3.57591 Alpha virt. eigenvalues -- 3.58055 3.58499 3.59221 3.60461 3.60920 Alpha virt. eigenvalues -- 3.61914 3.62180 3.62863 3.63594 3.63952 Alpha virt. eigenvalues -- 3.65647 3.66478 3.67643 3.68941 3.70214 Alpha virt. eigenvalues -- 3.70816 3.72443 3.73128 3.75668 3.77092 Alpha virt. eigenvalues -- 3.78341 3.78510 3.80271 3.80533 3.80839 Alpha virt. eigenvalues -- 3.82539 3.84978 3.85312 3.86180 3.86983 Alpha virt. eigenvalues -- 3.88663 3.92074 3.93292 3.94265 3.95415 Alpha virt. eigenvalues -- 3.96349 3.97483 4.00057 4.01100 4.04363 Alpha virt. eigenvalues -- 4.05393 4.10073 4.10861 4.12135 4.14019 Alpha virt. eigenvalues -- 4.16635 4.17450 4.17804 4.23583 4.27484 Alpha virt. eigenvalues -- 4.32370 4.41106 4.46958 4.54227 4.55887 Alpha virt. eigenvalues -- 4.62486 4.65158 4.66769 4.75724 4.79696 Alpha virt. eigenvalues -- 4.81257 4.81513 4.83116 4.85158 5.00351 Alpha virt. eigenvalues -- 5.01239 5.03385 5.03667 5.04866 5.10165 Alpha virt. eigenvalues -- 5.13131 5.26012 5.28721 5.48931 5.49224 Alpha virt. eigenvalues -- 5.51080 5.89299 5.98738 6.31832 6.71481 Alpha virt. eigenvalues -- 6.73180 6.80265 6.83316 6.90973 6.94729 Alpha virt. eigenvalues -- 6.97544 7.02770 7.03970 7.07478 7.15474 Alpha virt. eigenvalues -- 7.25043 7.28415 7.43892 7.51101 23.67684 Alpha virt. eigenvalues -- 23.73190 23.87868 23.99134 24.00591 24.02944 Alpha virt. eigenvalues -- 24.04299 24.06607 24.07778 24.10586 24.13517 Alpha virt. eigenvalues -- 24.14515 24.16359 24.17832 24.25609 35.54894 Alpha virt. eigenvalues -- 49.93512 50.04255 50.05236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886755 0.199531 -0.046834 0.125870 0.047011 -0.013750 2 O 0.199531 8.449353 0.495913 -0.662059 0.073985 -0.061295 3 C -0.046834 0.495913 6.959410 -1.426480 1.212080 -0.976744 4 C 0.125870 -0.662059 -1.426480 10.079478 -2.114178 0.582086 5 C 0.047011 0.073985 1.212080 -2.114178 8.977650 -0.937924 6 C -0.013750 -0.061295 -0.976744 0.582086 -0.937924 7.231280 7 C -0.048581 0.070149 0.511542 -1.595525 0.369938 0.716059 8 C -0.201696 0.030589 -0.124025 -0.344531 -0.646846 -0.044103 9 H -0.004013 -0.006660 -0.145816 0.010254 -0.017275 0.038197 10 H 0.000536 -0.000459 0.010895 -0.015877 0.028010 -0.065578 11 C -0.004777 -0.008302 -0.411628 0.637806 0.151324 0.181693 12 C -0.000513 -0.001304 -0.122162 0.230604 -0.696056 -0.433485 13 C -0.000375 -0.000124 -0.095985 0.163839 0.122746 -0.686323 14 C -0.000167 -0.000008 -0.026711 0.161705 -0.043091 -0.325425 15 C 0.000000 0.000013 -0.005691 -0.023697 -0.045647 0.000659 16 C 0.000095 0.000164 -0.009812 0.071762 -0.014956 -0.129230 17 C 0.000547 0.001506 0.040027 -0.248886 0.147212 0.210504 18 C -0.000019 -0.001804 -0.046464 0.283161 -0.447343 -0.068773 19 H 0.000032 0.000024 0.001496 -0.013009 -0.012863 0.026993 20 H -0.000001 0.000000 -0.000180 0.001133 -0.000203 -0.002046 21 N 0.000000 -0.000000 0.000446 -0.000784 -0.000691 0.001097 22 O -0.000000 -0.000000 0.000021 -0.000153 -0.000153 0.000533 23 O -0.000000 -0.000000 -0.000156 -0.000764 0.000056 0.001175 24 H 0.000000 -0.000000 0.000009 0.000015 0.000144 0.000157 25 H -0.000000 0.000000 0.000025 -0.000321 -0.002220 0.004326 26 H -0.000002 0.000000 -0.000564 0.001218 -0.003820 0.018863 27 H 0.000014 -0.000006 -0.000034 -0.001577 -0.002210 -0.103125 28 H 0.000076 -0.000805 0.033441 -0.122356 0.519248 -0.075603 29 H -0.001755 0.008486 -0.106958 0.512326 -0.113794 0.032347 30 H 0.407300 -0.044810 0.015709 -0.005116 0.002164 -0.001606 31 H 0.413731 -0.031492 -0.040676 0.016714 -0.006217 0.003159 32 H 0.414683 -0.032772 -0.037487 0.004269 -0.002063 0.002296 7 8 9 10 11 12 1 C -0.048581 -0.201696 -0.004013 0.000536 -0.004777 -0.000513 2 O 0.070149 0.030589 -0.006660 -0.000459 -0.008302 -0.001304 3 C 0.511542 -0.124025 -0.145816 0.010895 -0.411628 -0.122162 4 C -1.595525 -0.344531 0.010254 -0.015877 0.637806 0.230604 5 C 0.369938 -0.646846 -0.017275 0.028010 0.151324 -0.696056 6 C 0.716059 -0.044103 0.038197 -0.065578 0.181693 -0.433485 7 C 8.107698 -0.411850 0.016183 0.436615 -0.986539 -0.099279 8 C -0.411850 7.000676 0.444300 -0.032503 0.361474 -0.215523 9 H 0.016183 0.444300 0.545309 -0.006087 0.009838 0.001459 10 H 0.436615 -0.032503 -0.006087 0.553555 -0.012326 -0.009552 11 C -0.986539 0.361474 0.009838 -0.012326 9.193417 -1.854689 12 C -0.099279 -0.215523 0.001459 -0.009552 -1.854689 11.610946 13 C -0.590506 0.143895 -0.000076 0.000541 -0.600819 -1.887827 14 C -0.064179 -0.030365 -0.000006 0.000168 -0.009168 0.202907 15 C 0.012217 0.013762 -0.000005 -0.000041 -0.152169 -0.226213 16 C -0.074583 0.014235 0.000009 0.000027 -0.038050 -0.840443 17 C 0.099883 0.027968 0.000046 0.000097 0.106276 0.460846 18 C -0.224013 0.012687 0.000270 -0.001703 -0.642957 -0.032807 19 H 0.007189 -0.001363 -0.000003 0.000021 0.017615 -0.028480 20 H -0.000296 0.000079 -0.000000 -0.000000 -0.000235 -0.002243 21 N 0.000572 -0.000043 -0.000000 0.000000 -0.001766 -0.008144 22 O 0.000060 -0.000017 0.000000 -0.000000 -0.000443 0.010670 23 O 0.000249 -0.000079 0.000000 -0.000000 -0.000531 0.012947 24 H 0.000021 -0.000003 0.000000 -0.000000 0.001306 0.003517 25 H 0.000539 -0.000102 -0.000000 0.000000 -0.010715 0.032388 26 H -0.000334 -0.000436 -0.000001 -0.000072 0.033098 0.390587 27 H -0.010579 0.017048 -0.000023 0.004733 0.403049 -0.004797 28 H 0.020212 -0.010013 0.000103 -0.000458 -0.038247 0.011204 29 H -0.010981 0.028306 -0.000328 0.000091 0.005696 -0.001126 30 H 0.002582 -0.004524 0.000282 -0.000002 -0.000159 -0.000001 31 H 0.012186 0.009378 -0.001497 0.000050 0.000334 0.000067 32 H 0.003249 0.024163 -0.001404 0.000037 -0.000015 -0.000096 13 14 15 16 17 18 1 C -0.000375 -0.000167 0.000000 0.000095 0.000547 -0.000019 2 O -0.000124 -0.000008 0.000013 0.000164 0.001506 -0.001804 3 C -0.095985 -0.026711 -0.005691 -0.009812 0.040027 -0.046464 4 C 0.163839 0.161705 -0.023697 0.071762 -0.248886 0.283161 5 C 0.122746 -0.043091 -0.045647 -0.014956 0.147212 -0.447343 6 C -0.686323 -0.325425 0.000659 -0.129230 0.210504 -0.068773 7 C -0.590506 -0.064179 0.012217 -0.074583 0.099883 -0.224013 8 C 0.143895 -0.030365 0.013762 0.014235 0.027968 0.012687 9 H -0.000076 -0.000006 -0.000005 0.000009 0.000046 0.000270 10 H 0.000541 0.000168 -0.000041 0.000027 0.000097 -0.001703 11 C -0.600819 -0.009168 -0.152169 -0.038050 0.106276 -0.642957 12 C -1.887827 0.202907 -0.226213 -0.840443 0.460846 -0.032807 13 C 10.264597 -0.862217 0.746809 -1.624250 0.035542 -0.301790 14 C -0.862217 11.450763 -1.875303 -0.132933 -2.577289 0.050762 15 C 0.746809 -1.875303 10.517624 -0.628226 -0.922538 -1.856096 16 C -1.624250 -0.132933 -0.628226 10.493553 -0.771964 0.000184 17 C 0.035542 -2.577289 -0.922538 -0.771964 10.937484 -1.827407 18 C -0.301790 0.050762 -1.856096 0.000184 -1.827407 11.389446 19 H -0.087126 0.026469 -0.009792 0.039065 -0.115055 0.495829 20 H 0.033917 -0.013432 0.004544 -0.114835 0.513964 -0.064507 21 N -0.030240 0.013456 -0.071548 0.063892 -0.062963 0.093281 22 O 0.050961 0.072298 0.250938 -0.493459 0.048145 0.004890 23 O 0.058786 0.010900 0.066348 -0.497105 0.254573 0.038927 24 H 0.025528 -0.043979 0.485051 -0.108544 -0.000391 -0.008035 25 H -0.146106 0.484459 -0.052831 0.033625 -0.000405 0.001614 26 H -0.115213 0.003805 0.006711 0.001533 -0.004936 -0.003099 27 H 0.024928 -0.004815 0.000857 -0.000470 0.002380 0.002492 28 H 0.021272 0.005143 -0.001128 0.001414 -0.011621 -0.010921 29 H -0.001346 -0.000381 0.000110 0.000085 0.001586 -0.000198 30 H -0.000007 -0.000000 0.000000 0.000000 0.000003 -0.000002 31 H -0.000016 -0.000000 0.000000 0.000001 0.000026 -0.000013 32 H 0.000029 -0.000001 0.000000 -0.000005 -0.000079 0.000061 19 20 21 22 23 24 1 C 0.000032 -0.000001 0.000000 -0.000000 -0.000000 0.000000 2 O 0.000024 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.001496 -0.000180 0.000446 0.000021 -0.000156 0.000009 4 C -0.013009 0.001133 -0.000784 -0.000153 -0.000764 0.000015 5 C -0.012863 -0.000203 -0.000691 -0.000153 0.000056 0.000144 6 C 0.026993 -0.002046 0.001097 0.000533 0.001175 0.000157 7 C 0.007189 -0.000296 0.000572 0.000060 0.000249 0.000021 8 C -0.001363 0.000079 -0.000043 -0.000017 -0.000079 -0.000003 9 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000021 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 0.017615 -0.000235 -0.001766 -0.000443 -0.000531 0.001306 12 C -0.028480 -0.002243 -0.008144 0.010670 0.012947 0.003517 13 C -0.087126 0.033917 -0.030240 0.050961 0.058786 0.025528 14 C 0.026469 -0.013432 0.013456 0.072298 0.010900 -0.043979 15 C -0.009792 0.004544 -0.071548 0.250938 0.066348 0.485051 16 C 0.039065 -0.114835 0.063892 -0.493459 -0.497105 -0.108544 17 C -0.115055 0.513964 -0.062963 0.048145 0.254573 -0.000391 18 C 0.495829 -0.064507 0.093281 0.004890 0.038927 -0.008035 19 H 0.526826 -0.004900 -0.000738 0.000047 0.000193 0.000082 20 H -0.004900 0.510262 -0.009468 0.000007 0.002582 -0.000290 21 N -0.000738 -0.009468 6.187195 0.433542 0.435684 -0.009046 22 O 0.000047 0.000007 0.433542 7.894458 -0.069306 0.001920 23 O 0.000193 0.002582 0.435684 -0.069306 7.890773 -0.000100 24 H 0.000082 -0.000290 -0.009046 0.001920 -0.000100 0.511352 25 H -0.000357 0.000075 -0.000534 0.000153 0.000047 -0.005335 26 H 0.000062 0.000024 -0.000025 0.000001 0.000000 -0.000018 27 H -0.000154 -0.000001 0.000002 -0.000000 0.000000 -0.000001 28 H -0.000497 0.000024 -0.000007 -0.000005 -0.000009 -0.000003 29 H 0.000029 -0.000000 0.000000 -0.000000 0.000001 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000002 0.000014 0.000076 -0.001755 0.407300 2 O 0.000000 0.000000 -0.000006 -0.000805 0.008486 -0.044810 3 C 0.000025 -0.000564 -0.000034 0.033441 -0.106958 0.015709 4 C -0.000321 0.001218 -0.001577 -0.122356 0.512326 -0.005116 5 C -0.002220 -0.003820 -0.002210 0.519248 -0.113794 0.002164 6 C 0.004326 0.018863 -0.103125 -0.075603 0.032347 -0.001606 7 C 0.000539 -0.000334 -0.010579 0.020212 -0.010981 0.002582 8 C -0.000102 -0.000436 0.017048 -0.010013 0.028306 -0.004524 9 H -0.000000 -0.000001 -0.000023 0.000103 -0.000328 0.000282 10 H 0.000000 -0.000072 0.004733 -0.000458 0.000091 -0.000002 11 C -0.010715 0.033098 0.403049 -0.038247 0.005696 -0.000159 12 C 0.032388 0.390587 -0.004797 0.011204 -0.001126 -0.000001 13 C -0.146106 -0.115213 0.024928 0.021272 -0.001346 -0.000007 14 C 0.484459 0.003805 -0.004815 0.005143 -0.000381 -0.000000 15 C -0.052831 0.006711 0.000857 -0.001128 0.000110 0.000000 16 C 0.033625 0.001533 -0.000470 0.001414 0.000085 0.000000 17 C -0.000405 -0.004936 0.002380 -0.011621 0.001586 0.000003 18 C 0.001614 -0.003099 0.002492 -0.010921 -0.000198 -0.000002 19 H -0.000357 0.000062 -0.000154 -0.000497 0.000029 0.000000 20 H 0.000075 0.000024 -0.000001 0.000024 -0.000000 0.000000 21 N -0.000534 -0.000025 0.000002 -0.000007 0.000000 0.000000 22 O 0.000153 0.000001 -0.000000 -0.000005 -0.000000 0.000000 23 O 0.000047 0.000000 0.000000 -0.000009 0.000001 -0.000000 24 H -0.005335 -0.000018 -0.000001 -0.000003 -0.000000 -0.000000 25 H 0.537718 0.004443 -0.000063 0.000013 -0.000000 0.000000 26 H 0.004443 0.564047 -0.012663 -0.000183 -0.000001 -0.000000 27 H -0.000063 -0.012663 0.569023 0.000085 0.000023 0.000000 28 H 0.000013 -0.000183 0.000085 0.543181 -0.005690 -0.000001 29 H -0.000000 -0.000001 0.000023 -0.005690 0.543795 -0.000038 30 H 0.000000 -0.000000 0.000000 -0.000001 -0.000038 0.528368 31 H 0.000000 -0.000000 0.000001 -0.000001 0.000090 -0.025116 32 H 0.000000 -0.000000 -0.000001 -0.000002 0.000075 -0.024887 31 32 1 C 0.413731 0.414683 2 O -0.031492 -0.032772 3 C -0.040676 -0.037487 4 C 0.016714 0.004269 5 C -0.006217 -0.002063 6 C 0.003159 0.002296 7 C 0.012186 0.003249 8 C 0.009378 0.024163 9 H -0.001497 -0.001404 10 H 0.000050 0.000037 11 C 0.000334 -0.000015 12 C 0.000067 -0.000096 13 C -0.000016 0.000029 14 C -0.000000 -0.000001 15 C 0.000000 0.000000 16 C 0.000001 -0.000005 17 C 0.000026 -0.000079 18 C -0.000013 0.000061 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 N -0.000000 0.000000 22 O -0.000000 0.000000 23 O 0.000000 -0.000000 24 H -0.000000 0.000000 25 H 0.000000 0.000000 26 H -0.000000 -0.000000 27 H 0.000001 -0.000001 28 H -0.000001 -0.000002 29 H 0.000090 0.000075 30 H -0.025116 -0.024887 31 H 0.543396 -0.044192 32 H -0.044192 0.544644 Mulliken charges: 1 1 C -0.173699 2 O -0.477815 3 C 0.343394 4 C -0.306926 5 C -0.544019 6 C 0.873585 7 C -0.269897 8 C -0.060538 9 H 0.116945 10 H 0.109282 11 C -0.329391 12 C -0.503402 13 C 1.336954 14 C -0.473365 15 C -0.234717 16 C 0.759221 17 C -0.345080 18 C -0.835650 19 H 0.132366 20 H 0.146027 21 N -0.033169 22 O -0.205109 23 O -0.205191 24 H 0.146642 25 H 0.119562 26 H 0.116975 27 H 0.115884 28 H 0.122134 29 H 0.109554 30 H 0.149860 31 H 0.150087 32 H 0.149497 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275746 2 O -0.477815 3 C 0.343394 4 C -0.197372 5 C -0.421885 6 C 0.873585 7 C -0.160615 8 C 0.056407 11 C -0.213506 12 C -0.386428 13 C 1.336954 14 C -0.353804 15 C -0.088076 16 C 0.759221 17 C -0.199053 18 C -0.703284 21 N -0.033169 22 O -0.205109 23 O -0.205191 APT charges: 1 1 C 0.695203 2 O -1.344868 3 C 0.969833 4 C -0.330120 5 C 0.057769 6 C -0.324685 7 C 0.263941 8 C -0.302893 9 H 0.067612 10 H 0.050297 11 C 0.489200 12 C -0.508623 13 C 0.595339 14 C -0.377476 15 C 0.180717 16 C -0.635316 17 C 0.234557 18 C -0.303618 19 H 0.076901 20 H 0.114311 21 N 2.311606 22 O -1.160795 23 O -1.043627 24 H 0.119787 25 H 0.064402 26 H -0.003633 27 H 0.002458 28 H 0.066213 29 H 0.066474 30 H -0.007090 31 H -0.042948 32 H -0.040930 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.604235 2 O -1.344868 3 C 0.969833 4 C -0.263646 5 C 0.123982 6 C -0.324685 7 C 0.314238 8 C -0.235281 11 C 0.491659 12 C -0.512255 13 C 0.595339 14 C -0.313074 15 C 0.300504 16 C -0.635316 17 C 0.348868 18 C -0.226717 21 N 2.311606 22 O -1.160795 23 O -1.043627 Electronic spatial extent (au): = 7534.9218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3301 Y= 4.6784 Z= -0.8995 Tot= 9.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.3391 YY= -110.0922 ZZ= -111.4274 XY= 21.6323 XZ= 9.1588 YZ= 0.1319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3862 YY= 3.8607 ZZ= 2.5255 XY= 21.6323 XZ= 9.1588 YZ= 0.1319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -374.6365 YYY= 25.8098 ZZZ= 0.1300 XYY= -37.5517 XXY= 67.2782 XXZ= -33.9880 XZZ= 6.6982 YZZ= -12.1984 YYZ= 2.7334 XYZ= 2.9986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8104.5312 YYYY= -1586.8567 ZZZZ= -344.2063 XXXY= 739.1322 XXXZ= 152.9005 YYYX= 114.0875 YYYZ= -12.0909 ZZZX= 8.4833 ZZZY= 3.2656 XXYY= -1691.5819 XXZZ= -1394.9989 YYZZ= -333.6503 XXYZ= 23.7101 YYXZ= 62.7469 ZZXY= -0.9805 N-N= 1.273671796657D+03 E-N=-4.551972166776D+03 KE= 8.565549571443D+02 Exact polarizability: 493.136 -20.161 313.741 34.049 3.508 187.075 Approx polarizability: 514.519 -17.684 378.663 48.907 8.006 227.615 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -0.0014 -0.0009 -0.0005 3.2727 3.8627 6.4699 Low frequencies --- 22.3556 26.2443 44.6622 Diagonal vibrational polarizability: 169.5819726 45.6112134 51.8969400 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 -- 22.3011 26.1929 44.6565 Red. masses -- 6.5151 4.8879 6.1367 Frc consts -- 0.0019 0.0020 0.0072 IR Inten -- 1.6658 0.1896 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.15 0.01 -0.10 0.08 0.18 0.02 -0.00 0.03 2 8 -0.18 0.05 -0.04 -0.03 0.01 0.03 0.09 -0.07 -0.10 3 6 -0.13 0.02 -0.03 -0.02 -0.01 0.00 0.06 -0.03 -0.04 4 6 -0.11 -0.07 -0.07 0.04 -0.07 -0.12 0.12 -0.10 -0.17 5 6 -0.06 -0.12 -0.06 0.05 -0.09 -0.15 0.10 -0.08 -0.13 6 6 -0.03 -0.07 -0.00 0.00 -0.03 -0.06 0.01 0.01 0.03 7 6 -0.05 0.02 0.04 -0.05 0.02 0.06 -0.05 0.08 0.17 8 6 -0.10 0.06 0.03 -0.07 0.04 0.09 -0.04 0.06 0.14 9 1 -0.11 0.13 0.06 -0.11 0.09 0.18 -0.09 0.12 0.25 10 1 -0.03 0.06 0.09 -0.09 0.06 0.13 -0.12 0.15 0.30 11 6 -0.00 -0.09 0.02 -0.00 -0.03 -0.07 -0.00 0.03 0.04 12 6 0.00 -0.10 0.03 -0.00 -0.02 -0.07 -0.00 0.04 -0.02 13 6 0.02 -0.07 0.03 0.01 -0.01 -0.05 0.01 0.05 -0.06 14 6 0.05 0.01 -0.05 -0.04 -0.03 0.07 0.00 0.03 -0.04 15 6 0.09 0.05 -0.06 -0.04 -0.03 0.10 -0.02 0.02 -0.02 16 6 0.10 0.01 0.01 0.02 0.01 0.01 -0.03 0.01 -0.01 17 6 0.08 -0.07 0.10 0.08 0.04 -0.12 -0.01 0.04 -0.05 18 6 0.04 -0.11 0.11 0.07 0.04 -0.14 0.01 0.07 -0.09 19 1 0.02 -0.18 0.17 0.12 0.06 -0.23 0.03 0.10 -0.13 20 1 0.08 -0.10 0.16 0.13 0.08 -0.19 -0.01 0.05 -0.06 21 7 0.15 0.06 -0.01 0.03 0.02 0.04 -0.07 -0.03 0.07 22 8 0.20 0.16 -0.14 -0.06 -0.05 0.23 0.01 0.04 -0.12 23 8 0.14 0.00 0.10 0.12 0.09 -0.13 -0.19 -0.14 0.31 24 1 0.11 0.12 -0.13 -0.09 -0.06 0.20 -0.03 -0.01 0.01 25 1 0.04 0.04 -0.11 -0.09 -0.06 0.14 -0.00 0.02 -0.02 26 1 -0.01 -0.09 0.04 -0.01 -0.01 -0.07 -0.02 0.05 -0.01 27 1 0.02 -0.08 0.02 -0.01 -0.04 -0.07 -0.02 0.02 0.09 28 1 -0.05 -0.19 -0.09 0.10 -0.14 -0.23 0.15 -0.14 -0.22 29 1 -0.14 -0.11 -0.11 0.08 -0.11 -0.18 0.19 -0.18 -0.30 30 1 -0.25 0.17 -0.01 -0.10 0.09 0.19 0.07 -0.05 -0.05 31 1 -0.15 0.17 0.07 -0.03 0.09 0.29 0.05 -0.06 0.22 32 1 -0.25 0.19 0.01 -0.23 0.13 0.17 -0.09 0.15 0.03 4 5 6 A A A Frequencies -- 60.7603 82.4590 102.6370 Red. masses -- 4.9182 3.8129 5.3763 Frc consts -- 0.0107 0.0153 0.0334 IR Inten -- 0.8332 4.0973 6.5986 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.12 -0.11 0.12 0.20 0.04 -0.01 0.15 2 8 0.02 -0.03 -0.07 0.02 -0.05 -0.07 0.17 -0.07 -0.12 3 6 -0.01 0.00 0.01 0.05 -0.07 -0.09 0.07 0.01 -0.07 4 6 0.01 -0.03 -0.02 0.02 -0.06 -0.05 0.09 0.05 -0.09 5 6 0.00 -0.02 0.02 0.02 -0.05 -0.01 0.02 0.11 -0.07 6 6 -0.02 0.02 0.09 0.04 -0.05 -0.02 -0.04 0.11 -0.04 7 6 -0.05 0.07 0.15 0.08 -0.08 -0.10 -0.07 0.09 0.01 8 6 -0.04 0.06 0.11 0.08 -0.09 -0.14 -0.02 0.05 0.02 9 1 -0.06 0.10 0.15 0.11 -0.11 -0.19 -0.05 0.02 0.06 10 1 -0.07 0.11 0.21 0.10 -0.09 -0.13 -0.12 0.10 0.05 11 6 -0.00 0.00 0.06 0.00 -0.00 0.08 -0.01 0.07 -0.11 12 6 0.00 -0.00 -0.03 -0.00 0.04 0.11 -0.01 -0.01 -0.06 13 6 0.01 0.01 -0.07 0.02 0.06 0.04 -0.06 -0.07 0.07 14 6 0.08 0.09 -0.23 0.06 0.08 -0.06 -0.06 -0.05 0.05 15 6 0.07 0.09 -0.20 0.05 0.06 -0.08 -0.06 -0.05 0.07 16 6 0.01 0.01 -0.03 -0.01 0.04 -0.01 -0.06 -0.07 0.11 17 6 -0.04 -0.06 0.09 -0.04 0.04 0.05 -0.09 -0.12 0.20 18 6 -0.04 -0.06 0.08 -0.03 0.05 0.08 -0.09 -0.12 0.18 19 1 -0.09 -0.13 0.19 -0.06 0.04 0.13 -0.11 -0.16 0.21 20 1 -0.09 -0.12 0.22 -0.09 0.02 0.10 -0.11 -0.15 0.25 21 7 -0.01 -0.02 0.04 -0.05 -0.00 0.00 0.01 0.00 -0.03 22 8 -0.09 -0.09 0.23 -0.05 -0.06 0.04 0.03 0.04 -0.08 23 8 0.05 0.04 -0.08 -0.08 0.01 -0.02 0.06 0.04 -0.11 24 1 0.12 0.15 -0.31 0.09 0.07 -0.15 -0.04 -0.02 0.02 25 1 0.13 0.15 -0.37 0.11 0.10 -0.11 -0.04 -0.03 -0.00 26 1 -0.00 -0.00 -0.07 -0.03 0.05 0.18 0.06 -0.04 -0.14 27 1 0.00 0.01 0.09 -0.03 -0.01 0.13 0.04 0.08 -0.22 28 1 0.02 -0.06 -0.01 -0.01 -0.03 0.04 0.03 0.14 -0.08 29 1 0.03 -0.08 -0.08 0.00 -0.05 -0.02 0.14 0.04 -0.13 30 1 0.08 -0.09 -0.23 -0.18 0.19 0.32 0.11 -0.05 0.13 31 1 -0.02 -0.10 -0.07 0.08 0.22 0.32 0.10 -0.06 0.39 32 1 0.09 0.06 -0.12 -0.35 0.09 0.18 -0.20 0.13 0.13 7 8 9 A A A Frequencies -- 131.5491 169.4101 181.4814 Red. masses -- 5.1679 4.8840 4.0550 Frc consts -- 0.0527 0.0826 0.0787 IR Inten -- 0.3953 0.5215 1.2685 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 -0.06 0.01 0.21 -0.12 0.06 0.01 0.00 2 8 -0.08 0.09 0.20 -0.05 0.03 0.00 -0.01 0.10 0.14 3 6 -0.03 0.02 0.04 0.06 -0.05 0.04 0.06 0.02 -0.03 4 6 0.05 -0.05 -0.12 0.06 -0.11 0.04 0.10 -0.03 -0.12 5 6 0.08 -0.10 -0.21 0.10 -0.12 0.06 0.07 -0.01 -0.10 6 6 0.04 -0.06 -0.16 0.11 -0.10 0.08 0.00 0.04 -0.01 7 6 -0.01 -0.02 -0.05 0.13 -0.07 0.07 0.02 0.03 -0.04 8 6 -0.05 0.02 0.05 0.11 -0.04 0.04 0.05 -0.00 -0.06 9 1 -0.10 0.07 0.16 0.13 0.00 0.03 0.05 -0.01 -0.06 10 1 -0.04 -0.01 -0.01 0.16 -0.06 0.08 0.01 0.04 -0.01 11 6 0.02 -0.04 -0.11 0.03 -0.05 -0.02 -0.03 0.07 0.16 12 6 0.02 0.04 0.05 0.02 0.04 -0.19 -0.03 -0.02 0.14 13 6 0.04 0.08 0.10 -0.01 0.03 -0.09 -0.08 -0.08 -0.01 14 6 0.08 0.07 0.05 -0.06 0.02 -0.02 -0.07 -0.07 -0.05 15 6 0.06 0.04 0.03 -0.10 -0.02 0.08 -0.06 -0.04 -0.08 16 6 -0.00 0.03 0.07 -0.11 -0.03 0.11 -0.06 -0.05 -0.06 17 6 -0.05 0.03 0.15 -0.10 -0.05 0.10 -0.06 -0.07 -0.05 18 6 -0.01 0.06 0.15 -0.06 -0.01 -0.01 -0.08 -0.08 -0.03 19 1 -0.03 0.07 0.19 -0.05 0.01 -0.03 -0.09 -0.10 -0.00 20 1 -0.09 0.02 0.18 -0.10 -0.07 0.14 -0.06 -0.08 -0.04 21 7 -0.04 -0.01 -0.02 -0.06 0.04 0.01 0.00 0.02 0.01 22 8 -0.00 -0.09 -0.06 -0.04 0.10 -0.05 -0.05 0.13 0.05 23 8 -0.12 0.03 -0.08 -0.01 0.07 -0.06 0.12 -0.02 0.05 24 1 0.09 0.04 -0.04 -0.11 -0.03 0.11 -0.06 -0.03 -0.10 25 1 0.12 0.08 0.01 -0.06 0.04 -0.06 -0.08 -0.07 -0.05 26 1 -0.03 0.07 0.11 -0.01 0.05 -0.34 0.04 -0.05 0.31 27 1 -0.01 -0.06 -0.17 -0.05 -0.10 -0.06 0.00 0.11 0.34 28 1 0.13 -0.15 -0.31 0.10 -0.17 0.05 0.08 -0.00 -0.13 29 1 0.09 -0.07 -0.16 0.04 -0.13 0.03 0.12 -0.05 -0.16 30 1 0.07 -0.11 -0.03 -0.17 0.29 -0.15 -0.05 0.14 0.25 31 1 -0.10 -0.12 -0.30 0.10 0.31 -0.20 0.09 0.16 -0.34 32 1 0.28 -0.25 -0.04 0.12 0.18 -0.11 0.19 -0.35 0.00 10 11 12 A A A Frequencies -- 228.8418 246.6308 274.8885 Red. masses -- 1.3354 3.5876 4.1365 Frc consts -- 0.0412 0.1286 0.1842 IR Inten -- 0.9572 5.1125 4.9604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.07 0.20 -0.08 -0.04 -0.08 0.02 2 8 0.00 0.01 0.02 0.04 -0.03 -0.01 0.02 -0.05 -0.11 3 6 0.00 0.01 0.03 0.07 -0.04 0.06 -0.05 0.03 0.02 4 6 0.01 0.01 0.02 0.07 -0.01 0.04 -0.07 0.03 0.07 5 6 0.02 -0.01 -0.02 0.02 0.03 -0.01 0.01 -0.04 0.01 6 6 0.03 -0.03 -0.05 -0.04 -0.00 -0.04 0.09 -0.06 -0.06 7 6 0.03 -0.03 -0.05 -0.06 -0.03 0.02 0.04 0.01 0.03 8 6 0.01 0.00 0.02 -0.01 -0.05 0.08 -0.03 0.07 0.08 9 1 -0.01 0.02 0.05 -0.02 -0.09 0.11 -0.04 0.12 0.09 10 1 0.03 -0.04 -0.06 -0.11 -0.04 0.01 0.07 0.02 0.04 11 6 0.01 -0.01 -0.01 -0.05 -0.03 -0.13 0.09 -0.06 -0.13 12 6 0.00 -0.01 0.05 -0.06 -0.07 0.04 0.08 0.04 0.04 13 6 -0.01 -0.01 0.03 -0.07 -0.07 0.13 0.06 0.05 0.10 14 6 -0.01 -0.01 0.01 -0.05 -0.03 0.08 0.09 -0.02 0.06 15 6 -0.01 -0.01 -0.03 0.03 0.06 -0.08 0.02 -0.09 -0.07 16 6 -0.02 -0.00 -0.04 0.07 0.08 -0.13 -0.08 -0.05 -0.10 17 6 -0.03 -0.01 -0.02 0.05 0.04 -0.07 -0.12 0.01 -0.06 18 6 -0.03 -0.01 0.01 -0.03 -0.06 0.08 -0.04 0.09 0.05 19 1 -0.04 0.00 0.02 -0.05 -0.09 0.13 -0.08 0.20 0.08 20 1 -0.03 -0.00 -0.03 0.08 0.05 -0.11 -0.21 0.03 -0.09 21 7 -0.01 0.01 -0.00 0.01 0.02 -0.03 -0.04 0.01 -0.03 22 8 -0.03 0.04 0.02 -0.01 -0.05 0.04 -0.12 0.17 0.04 23 8 0.02 -0.01 0.02 -0.06 -0.01 0.04 0.11 -0.05 0.04 24 1 0.00 -0.02 -0.05 0.05 0.10 -0.12 0.06 -0.19 -0.12 25 1 -0.00 -0.02 0.01 -0.09 -0.04 0.12 0.18 -0.05 0.09 26 1 0.01 -0.01 0.12 -0.03 -0.08 -0.02 0.04 0.06 0.01 27 1 -0.00 -0.02 0.00 -0.03 -0.04 -0.32 0.05 -0.10 -0.28 28 1 0.02 -0.00 -0.02 0.03 0.10 -0.03 0.00 -0.09 0.02 29 1 0.00 0.02 0.04 0.12 0.02 0.06 -0.11 0.04 0.10 30 1 0.22 -0.21 -0.49 -0.19 0.37 0.02 -0.12 0.07 0.35 31 1 -0.17 -0.26 0.40 0.27 0.41 -0.24 0.09 0.09 -0.18 32 1 0.02 0.59 0.01 0.15 0.03 -0.08 -0.13 -0.42 -0.01 13 14 15 A A A Frequencies -- 298.8527 321.5815 384.1708 Red. masses -- 4.3008 4.3303 6.6530 Frc consts -- 0.2263 0.2638 0.5785 IR Inten -- 2.2423 9.2181 1.8833 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 -0.07 -0.05 0.00 -0.01 0.00 0.04 -0.01 2 8 0.01 -0.09 -0.00 -0.10 0.02 0.11 -0.04 -0.03 0.09 3 6 0.01 -0.07 0.09 0.03 -0.09 -0.07 0.03 -0.10 -0.05 4 6 0.02 0.03 0.07 0.06 -0.09 -0.12 0.05 -0.04 -0.09 5 6 -0.04 0.07 -0.07 -0.04 0.04 0.06 -0.10 0.11 0.04 6 6 -0.09 0.02 -0.12 -0.07 0.11 0.15 -0.12 0.12 0.06 7 6 -0.13 -0.05 -0.04 -0.04 -0.00 0.06 -0.12 0.03 0.03 8 6 -0.07 -0.09 0.08 0.05 -0.10 -0.09 -0.01 -0.10 -0.05 9 1 -0.09 -0.15 0.12 0.07 -0.12 -0.13 -0.00 -0.15 -0.06 10 1 -0.23 -0.09 -0.07 -0.07 -0.02 0.05 -0.20 0.00 0.01 11 6 -0.06 0.04 0.02 -0.04 0.08 -0.05 0.12 -0.06 -0.03 12 6 -0.04 0.07 0.11 -0.03 0.11 -0.13 0.14 -0.19 0.04 13 6 0.05 0.12 -0.06 0.01 0.10 0.08 0.18 -0.11 0.03 14 6 0.09 0.04 -0.09 0.05 -0.00 0.08 0.20 -0.01 -0.03 15 6 -0.01 -0.07 0.03 0.02 -0.06 -0.04 0.11 -0.06 0.05 16 6 -0.05 -0.12 0.12 0.02 -0.03 -0.10 -0.06 -0.02 0.07 17 6 -0.05 -0.01 0.05 -0.05 0.04 -0.02 0.04 -0.06 -0.06 18 6 0.05 0.12 -0.08 -0.01 0.10 0.10 0.09 -0.05 -0.04 19 1 0.07 0.17 -0.13 -0.04 0.14 0.13 0.08 0.06 -0.06 20 1 -0.12 0.00 0.05 -0.15 0.07 -0.05 0.13 -0.04 -0.11 21 7 0.03 -0.08 0.04 0.05 -0.06 -0.04 -0.15 0.10 0.02 22 8 0.05 0.00 -0.04 0.00 -0.01 0.02 -0.16 0.19 -0.01 23 8 0.13 -0.06 -0.03 0.13 -0.11 0.03 -0.15 0.12 -0.03 24 1 -0.00 -0.10 0.04 0.04 -0.10 -0.06 0.14 -0.17 0.02 25 1 0.18 0.05 -0.12 0.13 -0.05 0.15 0.20 0.04 -0.14 26 1 -0.10 0.09 0.34 -0.04 0.11 -0.47 0.15 -0.19 0.00 27 1 -0.06 0.06 0.18 -0.04 0.05 -0.31 0.30 0.02 -0.15 28 1 -0.02 0.15 -0.10 -0.05 0.04 0.08 -0.11 0.19 0.06 29 1 0.10 0.09 0.12 0.13 -0.12 -0.19 0.14 -0.03 -0.11 30 1 -0.16 0.24 -0.10 0.02 -0.09 -0.21 -0.04 0.03 -0.15 31 1 0.19 0.26 -0.09 -0.16 -0.11 0.08 -0.00 0.03 0.01 32 1 0.11 0.13 -0.06 0.04 0.19 0.01 0.10 0.15 0.00 16 17 18 A A A Frequencies -- 411.6910 419.1925 429.0168 Red. masses -- 4.8023 2.9406 3.0670 Frc consts -- 0.4796 0.3045 0.3326 IR Inten -- 23.2260 1.0725 1.2045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.06 -0.07 0.01 0.01 0.00 0.01 -0.00 0.00 2 8 -0.14 -0.13 -0.04 0.01 0.00 0.01 0.01 0.03 -0.00 3 6 -0.04 -0.12 0.11 0.00 -0.00 -0.01 0.01 0.02 -0.02 4 6 0.06 0.00 -0.00 -0.02 0.02 0.03 0.08 -0.10 -0.16 5 6 0.00 0.11 -0.06 0.01 -0.02 -0.03 -0.07 0.08 0.19 6 6 0.08 0.12 -0.08 -0.02 0.00 0.01 -0.00 -0.02 0.02 7 6 0.06 -0.06 -0.06 -0.03 0.03 0.04 0.08 -0.08 -0.15 8 6 0.04 -0.06 0.17 0.01 -0.03 -0.05 -0.08 0.11 0.15 9 1 0.02 -0.03 0.21 0.04 -0.06 -0.10 -0.16 0.20 0.31 10 1 -0.05 -0.17 -0.18 -0.06 0.05 0.09 0.21 -0.18 -0.34 11 6 0.11 0.20 0.06 0.00 -0.01 0.01 -0.02 -0.03 -0.03 12 6 0.12 0.10 -0.05 0.00 -0.02 -0.01 -0.03 -0.02 0.03 13 6 0.02 -0.02 -0.07 0.02 -0.01 -0.01 -0.02 -0.01 0.02 14 6 -0.05 -0.07 0.06 -0.06 -0.08 0.18 -0.02 -0.01 0.02 15 6 0.01 0.00 -0.00 0.08 0.07 -0.16 0.02 0.03 -0.05 16 6 0.05 0.06 -0.09 0.00 0.00 -0.00 -0.02 -0.02 0.05 17 6 0.00 -0.04 0.04 -0.07 -0.09 0.17 -0.02 -0.01 0.03 18 6 -0.03 -0.07 0.02 0.08 0.08 -0.17 0.02 0.04 -0.08 19 1 -0.05 -0.13 0.09 0.16 0.17 -0.35 0.06 0.08 -0.16 20 1 -0.01 -0.10 0.15 -0.15 -0.20 0.39 -0.02 -0.02 0.05 21 7 0.01 0.04 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.02 22 8 -0.00 -0.00 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 23 8 -0.05 0.03 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.01 24 1 -0.02 0.00 0.05 0.18 0.16 -0.38 0.05 0.08 -0.14 25 1 -0.12 -0.11 0.16 -0.14 -0.16 0.36 -0.02 -0.01 0.02 26 1 0.24 0.06 0.08 -0.01 -0.01 -0.00 -0.03 -0.02 0.02 27 1 0.14 0.25 0.30 0.01 -0.01 0.02 -0.02 -0.04 -0.12 28 1 -0.01 0.12 -0.03 0.04 -0.04 -0.09 -0.17 0.19 0.37 29 1 0.26 0.06 0.00 -0.04 0.04 0.07 0.12 -0.20 -0.32 30 1 -0.22 -0.03 -0.04 0.01 0.00 -0.02 0.01 0.01 0.06 31 1 -0.14 -0.03 -0.07 0.01 0.00 0.02 0.00 0.01 -0.04 32 1 -0.18 -0.09 -0.06 0.02 0.03 0.00 0.01 -0.06 0.00 19 20 21 A A A Frequencies -- 448.9297 507.3401 521.7654 Red. masses -- 3.8073 2.8107 5.4355 Frc consts -- 0.4521 0.4262 0.8718 IR Inten -- 16.3728 66.9488 11.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.03 0.02 0.00 -0.00 0.13 0.06 0.03 2 8 0.10 -0.04 0.04 0.03 -0.06 -0.04 0.04 -0.17 0.13 3 6 -0.06 0.05 0.01 -0.10 0.09 0.17 -0.12 -0.05 -0.07 4 6 -0.07 -0.01 -0.05 -0.03 0.01 0.00 -0.16 0.02 -0.09 5 6 -0.08 -0.04 -0.02 0.03 -0.05 -0.10 -0.08 -0.04 -0.00 6 6 -0.06 -0.05 -0.01 -0.04 0.07 0.10 0.08 0.02 0.01 7 6 -0.03 -0.03 -0.11 0.04 -0.04 -0.08 0.04 -0.01 0.05 8 6 -0.12 0.04 -0.00 -0.01 0.01 0.01 -0.07 0.01 -0.05 9 1 -0.12 0.05 0.01 0.11 -0.10 -0.23 -0.03 0.18 -0.09 10 1 0.04 -0.06 -0.18 0.15 -0.18 -0.33 0.03 0.01 0.08 11 6 0.01 -0.05 0.16 -0.02 0.07 0.08 0.11 0.07 -0.04 12 6 0.02 0.00 -0.15 -0.02 -0.01 -0.08 0.11 0.10 0.02 13 6 0.11 0.07 -0.11 -0.03 -0.06 0.12 -0.04 -0.02 0.06 14 6 0.04 -0.01 0.08 0.02 0.01 0.02 -0.02 -0.06 -0.02 15 6 0.01 -0.04 0.07 0.04 0.03 -0.05 -0.05 -0.07 -0.09 16 6 0.06 0.07 -0.16 -0.03 -0.04 0.10 -0.07 -0.06 0.01 17 6 -0.01 -0.03 0.05 0.05 0.02 -0.04 -0.10 -0.02 -0.09 18 6 0.01 -0.01 0.09 0.03 -0.00 0.02 -0.10 0.01 -0.03 19 1 -0.08 -0.07 0.27 0.09 0.07 -0.12 -0.08 0.11 -0.09 20 1 -0.10 -0.10 0.22 0.13 0.11 -0.22 -0.12 0.05 -0.21 21 7 -0.00 0.02 -0.07 -0.04 -0.03 0.02 0.09 0.08 0.09 22 8 -0.06 0.03 0.02 -0.04 0.03 -0.02 0.19 -0.09 0.03 23 8 -0.01 -0.02 0.02 0.01 -0.02 -0.02 -0.07 0.16 0.04 24 1 -0.05 -0.16 0.24 0.12 0.11 -0.23 0.01 -0.07 -0.20 25 1 -0.02 -0.10 0.27 0.08 0.07 -0.13 0.06 -0.04 -0.09 26 1 -0.06 0.04 -0.16 0.05 -0.04 -0.36 0.18 0.07 -0.03 27 1 0.00 -0.01 0.43 0.01 0.07 -0.02 0.09 0.04 -0.13 28 1 -0.08 -0.04 -0.02 0.15 -0.22 -0.32 -0.13 -0.19 0.07 29 1 -0.10 -0.07 -0.12 0.10 -0.12 -0.22 -0.21 0.01 -0.08 30 1 0.03 0.12 -0.02 -0.03 0.03 -0.00 -0.12 0.14 -0.15 31 1 0.22 0.13 0.03 0.08 0.04 0.02 0.27 0.16 0.04 32 1 0.19 0.10 0.03 -0.00 0.01 -0.01 0.28 0.18 0.05 22 23 24 A A A Frequencies -- 538.7520 570.0970 601.6972 Red. masses -- 4.6500 2.6774 5.8735 Frc consts -- 0.7952 0.5127 1.2529 IR Inten -- 27.7563 7.8696 2.4661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 2 8 0.00 0.11 -0.10 0.01 -0.05 0.00 -0.00 0.02 -0.01 3 6 0.04 0.09 0.13 -0.09 0.05 0.09 0.04 -0.01 0.07 4 6 0.10 -0.03 0.06 -0.02 0.00 -0.05 0.03 -0.08 0.04 5 6 0.05 -0.00 -0.02 0.01 -0.01 0.02 -0.12 0.02 -0.05 6 6 -0.11 0.01 0.07 -0.01 0.07 0.13 -0.08 0.04 -0.02 7 6 -0.04 -0.01 -0.06 0.03 -0.01 0.04 -0.06 0.12 -0.07 8 6 0.03 -0.02 0.01 0.00 -0.01 -0.04 0.08 -0.00 0.02 9 1 0.08 -0.24 -0.12 0.15 -0.09 -0.32 0.10 -0.17 -0.04 10 1 0.04 -0.10 -0.23 0.14 -0.12 -0.17 -0.08 0.05 -0.16 11 6 -0.07 -0.07 0.00 0.03 -0.00 -0.15 0.20 -0.18 0.06 12 6 -0.06 -0.04 0.01 0.02 -0.00 0.17 0.17 -0.18 -0.05 13 6 0.07 0.06 -0.02 0.00 0.01 -0.09 0.04 -0.05 0.01 14 6 0.08 -0.04 -0.01 -0.02 0.01 -0.06 -0.06 0.14 0.05 15 6 -0.04 -0.16 -0.04 -0.02 0.02 0.08 -0.08 0.15 0.02 16 6 -0.03 -0.06 -0.11 0.05 0.07 -0.06 -0.13 0.11 0.01 17 6 -0.11 -0.09 -0.04 -0.01 0.00 0.08 -0.16 0.10 -0.04 18 6 -0.00 0.04 0.00 -0.02 -0.00 -0.07 -0.18 0.05 -0.03 19 1 -0.07 0.10 0.10 -0.06 -0.11 0.04 -0.21 0.23 -0.05 20 1 -0.27 -0.10 0.02 -0.04 -0.11 0.28 -0.10 0.11 -0.08 21 7 0.08 0.11 0.06 -0.00 -0.00 -0.04 0.02 -0.01 0.00 22 8 0.16 -0.05 0.05 -0.03 -0.01 -0.00 0.07 -0.14 -0.03 23 8 -0.11 0.18 0.04 0.02 -0.04 0.00 0.14 -0.05 0.04 24 1 -0.04 -0.34 0.04 -0.12 -0.01 0.28 -0.04 0.14 -0.03 25 1 0.16 -0.11 0.12 -0.12 -0.03 0.04 -0.20 0.20 -0.02 26 1 -0.15 0.00 -0.05 0.03 -0.00 0.28 0.13 -0.16 -0.04 27 1 -0.04 -0.06 -0.08 0.06 -0.01 -0.37 0.35 -0.09 0.16 28 1 0.16 0.01 -0.21 0.10 -0.20 -0.16 -0.05 0.09 -0.15 29 1 0.21 -0.13 -0.11 0.09 -0.16 -0.31 0.16 -0.10 -0.03 30 1 0.11 -0.08 0.11 -0.04 0.02 -0.04 0.03 -0.02 0.02 31 1 -0.15 -0.10 -0.01 0.06 0.03 0.02 -0.03 -0.02 0.01 32 1 -0.18 -0.11 -0.03 0.03 0.04 0.00 -0.03 -0.02 -0.00 25 26 27 A A A Frequencies -- 639.8430 651.9394 685.6973 Red. masses -- 6.7797 6.8307 3.6400 Frc consts -- 1.6353 1.7105 1.0084 IR Inten -- 5.5239 1.6731 17.1457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.02 -0.07 0.01 -0.04 0.04 0.01 0.01 2 8 -0.02 -0.08 0.03 -0.01 0.02 -0.02 0.03 0.13 -0.06 3 6 -0.05 -0.01 -0.02 -0.05 0.05 -0.05 -0.01 0.06 0.06 4 6 0.01 0.13 -0.07 0.09 0.29 -0.11 0.02 -0.07 -0.00 5 6 0.11 0.07 0.01 0.31 0.11 0.07 -0.03 -0.02 0.09 6 6 0.05 0.01 0.02 0.04 -0.05 0.06 -0.02 -0.04 -0.02 7 6 0.05 -0.05 0.05 -0.06 -0.27 0.12 -0.12 -0.07 0.07 8 6 -0.04 0.00 -0.02 -0.27 -0.10 -0.07 -0.10 -0.10 -0.05 9 1 -0.01 0.11 -0.05 -0.25 -0.01 -0.09 -0.03 -0.28 -0.19 10 1 0.08 -0.04 0.06 0.02 -0.23 0.14 -0.11 -0.12 -0.01 11 6 -0.01 -0.01 0.01 0.02 -0.05 0.06 0.11 0.01 -0.07 12 6 -0.03 -0.11 0.02 0.03 -0.11 -0.06 0.13 0.16 -0.01 13 6 0.09 0.05 0.07 0.03 -0.05 -0.01 0.02 0.06 -0.07 14 6 -0.06 0.35 0.10 0.05 -0.05 0.01 -0.08 -0.01 0.07 15 6 -0.30 0.08 -0.07 0.11 0.02 0.05 -0.04 0.05 -0.10 16 6 -0.09 -0.03 -0.08 -0.04 0.06 0.02 -0.02 -0.05 0.07 17 6 0.03 -0.28 -0.09 -0.10 0.12 0.01 0.08 -0.02 -0.08 18 6 0.28 -0.03 0.07 -0.16 0.03 -0.04 0.02 -0.07 0.09 19 1 0.21 0.12 0.13 -0.17 0.09 -0.05 0.02 -0.13 0.13 20 1 -0.10 -0.28 -0.07 -0.03 0.12 -0.01 0.13 0.04 -0.20 21 7 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.03 -0.03 0.05 22 8 0.00 -0.05 -0.02 0.03 -0.05 -0.01 -0.01 0.02 -0.02 23 8 0.02 -0.02 0.00 0.05 0.00 0.02 -0.01 -0.00 -0.03 24 1 -0.27 -0.10 -0.05 0.13 0.01 0.02 -0.00 0.13 -0.21 25 1 0.00 0.32 0.15 -0.03 -0.01 -0.04 -0.08 -0.03 0.12 26 1 -0.05 -0.10 0.07 0.02 -0.11 -0.04 0.12 0.17 0.44 27 1 0.05 0.02 0.04 0.07 -0.01 0.21 0.05 0.03 0.26 28 1 0.08 0.02 0.04 0.28 0.07 0.10 0.01 -0.06 0.00 29 1 0.02 0.14 -0.05 0.01 0.27 -0.11 0.04 -0.22 -0.21 30 1 -0.12 0.02 -0.07 -0.04 -0.00 -0.02 0.18 -0.03 0.10 31 1 0.02 0.03 -0.01 -0.07 -0.00 -0.03 -0.05 -0.05 0.01 32 1 0.02 0.03 -0.01 -0.07 -0.01 -0.04 -0.06 -0.04 -0.00 28 29 30 A A A Frequencies -- 712.6252 730.2759 761.5192 Red. masses -- 3.5688 2.9126 4.7971 Frc consts -- 1.0678 0.9152 1.6390 IR Inten -- 6.7926 34.1561 11.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.02 0.01 0.00 0.01 0.05 0.01 0.02 2 8 0.02 0.14 -0.06 0.00 0.03 -0.00 0.01 0.05 -0.04 3 6 0.05 -0.03 -0.08 0.05 -0.06 -0.10 -0.06 0.04 0.07 4 6 -0.04 -0.05 0.07 -0.04 0.01 0.06 -0.04 -0.09 -0.03 5 6 -0.01 -0.09 -0.04 0.02 -0.06 -0.07 -0.07 -0.03 0.04 6 6 -0.03 0.03 0.05 -0.04 0.07 0.10 0.07 -0.02 -0.09 7 6 -0.05 -0.13 -0.04 0.03 -0.05 -0.06 0.04 -0.03 0.08 8 6 -0.11 -0.06 0.04 -0.03 0.01 0.06 0.07 -0.04 -0.01 9 1 -0.21 -0.05 0.25 -0.12 0.10 0.24 0.09 0.00 -0.05 10 1 -0.12 -0.15 -0.04 0.03 -0.09 -0.11 -0.06 0.03 0.22 11 6 0.06 0.12 0.03 -0.02 0.06 -0.00 -0.15 0.22 -0.10 12 6 0.09 0.07 0.04 -0.00 -0.01 0.08 -0.10 -0.04 -0.07 13 6 -0.04 -0.07 0.12 0.07 0.02 -0.09 0.07 -0.07 0.01 14 6 0.01 0.06 -0.06 0.01 0.02 0.04 0.15 0.08 0.09 15 6 -0.06 -0.01 0.09 0.05 0.06 -0.06 0.15 0.04 0.10 16 6 0.01 0.05 -0.06 -0.04 0.03 0.01 -0.11 0.09 -0.01 17 6 -0.03 -0.08 0.07 0.01 0.00 -0.09 -0.07 -0.10 -0.08 18 6 0.04 0.00 -0.08 -0.03 -0.04 -0.00 -0.06 -0.08 -0.07 19 1 0.12 0.13 -0.29 -0.19 -0.17 0.34 -0.13 0.03 0.00 20 1 0.02 -0.08 0.05 -0.03 -0.12 0.14 0.07 -0.17 0.00 21 7 0.04 0.05 -0.12 -0.09 -0.07 0.17 -0.06 0.06 -0.00 22 8 -0.02 -0.03 0.03 0.02 -0.00 -0.07 -0.01 -0.10 -0.05 23 8 -0.00 -0.02 0.04 0.05 0.03 -0.04 0.10 0.03 0.06 24 1 -0.04 0.01 0.05 -0.03 -0.09 0.17 0.26 -0.17 -0.01 25 1 0.08 0.17 -0.31 -0.18 -0.13 0.40 0.08 0.13 0.02 26 1 0.23 0.01 -0.28 0.02 -0.02 -0.22 -0.01 -0.08 0.38 27 1 0.09 0.10 -0.26 0.03 0.04 -0.31 -0.17 0.26 0.29 28 1 -0.02 -0.12 -0.03 0.03 -0.10 -0.09 -0.14 -0.06 0.17 29 1 -0.19 0.02 0.21 -0.15 0.12 0.25 -0.05 -0.14 -0.10 30 1 0.19 -0.02 0.11 0.04 -0.00 0.03 0.09 -0.01 0.05 31 1 -0.05 -0.05 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.02 32 1 -0.03 -0.05 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 766.6933 791.2667 817.0028 Red. masses -- 2.6638 2.7422 4.2663 Frc consts -- 0.9225 1.0116 1.6778 IR Inten -- 10.9262 25.8406 16.1350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.02 0.00 0.01 -0.08 -0.02 -0.03 2 8 -0.01 -0.01 0.03 -0.00 0.03 -0.01 -0.01 -0.11 0.07 3 6 0.05 -0.06 -0.12 0.01 -0.03 -0.05 0.06 0.01 -0.06 4 6 -0.03 0.02 0.05 -0.04 -0.00 0.01 0.10 -0.06 0.09 5 6 0.04 -0.04 -0.03 -0.02 -0.01 -0.01 0.14 -0.05 0.09 6 6 -0.06 0.07 0.13 -0.00 0.04 0.03 -0.06 -0.07 0.01 7 6 0.04 0.00 -0.03 0.02 -0.03 0.04 -0.10 0.16 -0.08 8 6 -0.01 0.06 0.06 0.00 0.00 0.05 -0.13 0.12 -0.05 9 1 0.01 0.07 0.03 0.08 -0.05 -0.09 0.01 -0.16 -0.36 10 1 0.18 -0.12 -0.28 0.08 -0.15 -0.16 0.20 0.08 -0.34 11 6 -0.03 -0.01 -0.11 0.01 0.03 -0.09 0.01 -0.02 -0.01 12 6 -0.02 -0.03 -0.04 0.00 -0.10 -0.13 0.03 0.18 -0.02 13 6 0.04 0.04 -0.08 -0.06 -0.04 0.11 -0.04 -0.03 0.08 14 6 -0.00 -0.01 0.06 -0.01 0.00 -0.04 0.03 -0.00 0.01 15 6 0.01 -0.00 0.00 -0.04 -0.03 -0.00 0.04 0.00 0.07 16 6 -0.04 -0.04 0.09 0.08 0.02 -0.12 0.01 0.09 -0.09 17 6 -0.01 0.01 -0.01 -0.01 0.06 0.05 -0.00 -0.10 -0.02 18 6 -0.02 -0.02 0.05 0.03 0.08 0.00 -0.00 -0.07 -0.04 19 1 0.02 0.04 -0.05 0.06 0.11 -0.05 0.06 -0.01 -0.20 20 1 0.10 0.13 -0.25 -0.19 0.01 0.19 0.11 -0.15 0.04 21 7 0.06 0.07 -0.14 -0.04 -0.09 0.15 -0.09 0.00 0.09 22 8 -0.02 -0.02 0.04 0.03 0.06 -0.02 -0.02 -0.05 -0.07 23 8 -0.01 -0.02 0.05 -0.02 0.01 -0.06 0.07 0.04 0.01 24 1 0.14 0.09 -0.27 -0.11 -0.04 0.13 0.10 -0.03 -0.01 25 1 0.06 0.04 -0.07 0.08 0.04 -0.14 0.12 0.12 -0.26 26 1 -0.08 0.00 0.57 0.05 -0.11 0.55 0.02 0.19 0.11 27 1 0.00 0.06 0.31 0.07 0.14 0.52 -0.11 -0.07 0.11 28 1 0.11 -0.13 -0.18 0.00 -0.10 -0.06 0.19 0.09 0.01 29 1 -0.08 0.06 0.13 -0.05 0.00 0.01 -0.04 -0.07 0.12 30 1 -0.03 0.00 -0.02 0.06 -0.01 0.02 -0.21 0.02 -0.13 31 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.04 -0.02 32 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.05 -0.02 34 35 36 A A A Frequencies -- 821.5312 839.5849 846.2793 Red. masses -- 1.3281 1.2662 2.2416 Frc consts -- 0.5281 0.5259 0.9459 IR Inten -- 7.5812 1.7274 71.7504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 8 0.00 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.05 -0.00 3 6 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.08 0.10 4 6 -0.01 0.02 0.07 -0.01 0.01 0.01 0.08 -0.12 -0.03 5 6 0.01 0.01 0.05 -0.01 0.01 0.01 0.09 -0.09 0.00 6 6 -0.02 0.00 0.03 0.00 -0.00 -0.01 -0.03 0.03 0.05 7 6 0.02 -0.01 -0.08 0.00 0.00 0.01 -0.02 0.03 -0.06 8 6 0.02 -0.02 -0.09 -0.00 0.00 0.01 -0.04 0.00 -0.10 9 1 -0.28 0.29 0.52 0.02 -0.02 -0.03 -0.18 0.11 0.18 10 1 -0.14 0.22 0.32 0.01 -0.02 -0.03 -0.06 0.17 0.14 11 6 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.08 -0.05 12 6 0.01 0.00 -0.02 -0.00 0.01 -0.00 0.03 -0.06 -0.02 13 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 14 6 -0.00 -0.00 0.00 0.03 0.03 -0.06 0.00 0.03 -0.01 15 6 -0.00 -0.00 0.01 0.03 0.03 -0.06 -0.01 0.02 -0.03 16 6 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.03 0.02 17 6 -0.00 -0.00 0.00 -0.03 -0.04 0.07 -0.02 0.03 0.01 18 6 -0.00 -0.00 0.00 -0.02 -0.03 0.05 -0.01 0.02 0.01 19 1 0.02 0.02 -0.04 0.18 0.19 -0.41 -0.02 0.05 0.02 20 1 0.00 0.00 -0.00 0.20 0.20 -0.43 -0.05 0.07 -0.04 21 7 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.04 -0.02 -0.02 22 8 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.04 0.03 23 8 0.00 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.03 -0.02 24 1 0.00 0.00 -0.01 -0.17 -0.19 0.43 -0.07 -0.02 0.10 25 1 0.02 0.02 -0.05 -0.16 -0.18 0.40 -0.07 -0.04 0.15 26 1 0.01 0.00 0.12 -0.00 0.01 0.01 0.10 -0.09 0.16 27 1 0.01 0.02 0.06 -0.01 0.00 0.03 0.10 0.14 0.04 28 1 0.18 -0.17 -0.28 0.02 -0.03 -0.05 -0.12 0.21 0.42 29 1 0.18 -0.23 -0.34 0.03 -0.03 -0.05 -0.30 0.17 0.51 30 1 -0.05 0.01 -0.00 0.00 -0.00 -0.00 -0.07 0.01 -0.03 31 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.01 32 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 863.4631 871.0682 904.6823 Red. masses -- 3.4694 3.2000 2.5730 Frc consts -- 1.5240 1.4306 1.2407 IR Inten -- 112.9787 16.1784 89.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.01 -0.01 0.03 -0.00 -0.01 0.01 0.01 0.00 -0.01 3 6 0.05 -0.03 -0.08 0.02 -0.01 -0.03 -0.01 0.00 0.03 4 6 -0.01 -0.02 0.11 0.00 -0.03 0.06 0.00 0.04 -0.06 5 6 0.03 -0.01 0.09 0.03 -0.02 0.05 -0.03 0.03 -0.04 6 6 0.04 -0.05 -0.10 0.02 -0.01 -0.04 -0.04 0.00 0.07 7 6 -0.04 0.05 -0.00 -0.03 0.02 -0.01 0.01 -0.01 0.01 8 6 -0.08 0.05 0.01 -0.06 0.02 -0.01 0.06 -0.03 -0.01 9 1 0.08 -0.18 -0.33 -0.00 -0.07 -0.13 -0.05 0.11 0.22 10 1 0.06 0.00 -0.11 0.01 0.02 -0.03 0.03 -0.05 -0.06 11 6 -0.02 0.11 0.01 0.02 0.08 -0.01 0.03 -0.13 -0.02 12 6 -0.01 -0.04 0.01 0.01 -0.08 -0.03 0.01 0.14 -0.07 13 6 0.02 -0.04 0.02 -0.04 -0.03 0.06 -0.08 -0.03 0.15 14 6 0.04 0.10 0.02 -0.01 -0.06 -0.11 0.04 0.05 -0.04 15 6 0.03 0.06 0.01 -0.04 -0.03 -0.10 0.07 0.04 -0.01 16 6 -0.02 -0.04 0.06 -0.05 -0.05 0.09 -0.03 -0.02 0.07 17 6 -0.04 -0.00 -0.06 0.06 0.11 0.00 0.01 -0.05 -0.09 18 6 -0.07 0.00 -0.07 0.12 0.10 0.01 -0.01 -0.02 -0.10 19 1 -0.22 -0.04 0.21 -0.04 -0.17 0.42 -0.15 -0.19 0.20 20 1 -0.13 -0.10 0.13 -0.18 -0.04 0.34 -0.07 -0.27 0.33 21 7 0.14 -0.08 -0.05 -0.05 0.12 -0.08 0.04 0.01 -0.05 22 8 0.07 0.12 0.10 -0.07 -0.11 -0.05 0.01 0.01 0.03 23 8 -0.12 -0.09 -0.07 0.08 0.06 0.09 -0.02 -0.02 -0.00 24 1 -0.02 -0.03 0.15 -0.20 -0.14 0.22 -0.08 -0.15 0.36 25 1 -0.14 0.03 0.23 -0.11 -0.28 0.34 -0.10 -0.08 0.27 26 1 0.11 -0.09 -0.17 0.14 -0.13 -0.01 -0.09 0.19 0.23 27 1 0.01 0.12 -0.02 0.09 0.12 0.09 -0.11 -0.17 0.25 28 1 0.17 -0.16 -0.18 0.08 -0.07 -0.04 -0.03 0.05 -0.04 29 1 0.15 -0.32 -0.35 0.04 -0.18 -0.14 -0.02 0.19 0.13 30 1 -0.04 -0.00 -0.04 -0.03 0.00 -0.02 0.01 -0.00 0.02 31 1 0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 32 1 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 40 41 42 A A A Frequencies -- 963.0134 984.2668 992.1076 Red. masses -- 1.3891 1.3395 1.3701 Frc consts -- 0.7590 0.7646 0.7945 IR Inten -- 11.7760 10.9272 0.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 4 6 -0.01 0.02 0.01 -0.04 0.04 0.08 0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.03 0.05 -0.06 -0.10 -0.00 0.00 0.01 6 6 -0.02 0.02 0.04 -0.01 0.01 0.02 0.01 -0.00 -0.01 7 6 0.06 -0.06 -0.11 -0.01 0.01 0.03 -0.00 0.00 0.01 8 6 -0.03 0.04 0.08 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 9 1 0.21 -0.23 -0.41 -0.05 0.06 0.10 -0.01 0.01 0.01 10 1 -0.30 0.34 0.64 0.07 -0.08 -0.15 0.01 -0.02 -0.04 11 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.03 12 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.01 13 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.03 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.10 15 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 -0.10 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 17 6 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 19 1 -0.00 -0.01 -0.01 -0.02 -0.02 0.04 0.05 0.07 -0.11 20 1 -0.00 -0.02 0.02 0.01 0.02 -0.04 -0.08 -0.07 0.15 21 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.02 -0.01 0.04 -0.01 -0.01 0.03 -0.25 -0.26 0.57 25 1 0.01 0.00 -0.01 0.01 0.01 -0.02 0.22 0.24 -0.55 26 1 -0.02 0.03 0.17 -0.01 0.01 0.09 -0.00 -0.01 0.10 27 1 0.01 -0.03 -0.07 0.00 -0.02 -0.06 0.01 -0.01 -0.18 28 1 -0.08 0.09 0.13 -0.31 0.38 0.59 0.02 -0.02 -0.03 29 1 0.05 -0.03 -0.08 0.23 -0.27 -0.44 -0.01 0.01 0.02 30 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 31 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 999.4182 1003.2924 1025.3493 Red. masses -- 1.3553 1.3374 2.7586 Frc consts -- 0.7976 0.7932 1.7087 IR Inten -- 0.0953 84.4460 0.3122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.01 0.01 2 8 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 4 6 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.11 0.11 -0.12 5 6 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.15 -0.07 0.12 6 6 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.01 -0.02 -0.01 7 6 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.10 0.12 -0.11 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.14 -0.09 0.12 9 1 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.05 -0.41 0.25 10 1 -0.01 0.01 0.02 -0.01 0.05 0.09 -0.37 0.00 -0.17 11 6 0.01 -0.01 -0.01 0.01 -0.01 -0.12 -0.00 0.01 0.00 12 6 -0.00 0.01 0.00 -0.01 0.01 0.10 0.01 -0.00 -0.00 13 6 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.03 0.01 0.01 -0.01 0.01 0.01 0.01 16 6 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 17 6 -0.04 -0.04 0.10 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 18 6 0.05 0.05 -0.10 0.00 0.00 0.02 0.01 0.01 0.01 19 1 -0.25 -0.30 0.57 0.04 0.07 -0.07 0.01 0.04 0.01 20 1 0.23 0.26 -0.54 -0.03 -0.05 0.08 -0.04 -0.00 -0.01 21 7 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.05 -0.07 0.13 -0.04 -0.04 0.10 -0.00 0.04 0.01 25 1 0.07 0.08 -0.18 0.01 0.04 -0.12 -0.03 -0.01 -0.01 26 1 0.00 0.00 -0.05 0.00 -0.01 -0.61 0.03 -0.01 0.01 27 1 -0.00 0.00 0.09 0.00 0.09 0.72 0.02 0.02 -0.03 28 1 0.02 -0.03 -0.04 -0.04 0.06 0.08 0.06 -0.33 0.24 29 1 -0.02 0.02 0.03 0.01 -0.03 -0.05 -0.46 -0.05 -0.22 30 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.00 0.02 31 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 46 47 48 A A A Frequencies -- 1027.9463 1037.2795 1117.5287 Red. masses -- 2.7226 6.9628 3.2281 Frc consts -- 1.6950 4.4139 2.3753 IR Inten -- 5.3762 118.6370 420.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.40 0.01 -0.20 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.38 -0.01 0.19 0.01 0.00 0.00 3 6 -0.00 -0.00 0.00 0.16 0.15 -0.00 -0.01 -0.01 0.00 4 6 -0.01 0.01 -0.01 -0.06 0.05 -0.05 0.00 -0.00 0.00 5 6 0.01 -0.01 0.01 -0.14 -0.06 -0.04 -0.00 -0.01 0.01 6 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.03 0.03 -0.00 7 6 -0.01 0.01 -0.01 -0.00 -0.08 0.05 -0.00 0.01 -0.01 8 6 0.01 -0.01 0.01 0.04 -0.02 0.03 -0.02 -0.01 -0.01 9 1 0.00 -0.03 0.02 -0.00 -0.19 0.10 -0.03 -0.02 0.00 10 1 -0.03 0.00 -0.01 -0.06 -0.11 0.03 -0.02 0.00 -0.01 11 6 -0.00 -0.00 -0.01 -0.00 0.04 -0.02 0.02 -0.01 -0.00 12 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.03 0.01 13 6 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.06 0.04 -0.01 14 6 0.09 0.14 0.10 -0.00 -0.00 0.00 0.02 0.12 0.06 15 6 -0.13 -0.10 -0.11 -0.01 0.00 -0.00 0.05 0.03 0.04 16 6 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.26 -0.25 0.00 17 6 0.09 0.14 0.10 0.00 0.01 0.00 -0.03 -0.04 -0.03 18 6 -0.13 -0.10 -0.10 0.00 0.00 0.01 -0.10 -0.03 -0.06 19 1 -0.01 -0.38 -0.21 0.01 0.03 -0.01 -0.06 -0.14 -0.09 20 1 0.42 0.04 0.23 -0.02 0.01 0.01 -0.61 0.11 -0.20 21 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.03 -0.04 23 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.06 0.04 24 1 -0.02 -0.45 -0.19 -0.01 0.01 0.00 -0.11 0.50 0.17 25 1 0.38 0.07 0.16 -0.00 0.01 -0.01 0.08 0.12 0.07 26 1 -0.01 0.01 -0.06 0.08 -0.03 -0.03 -0.02 -0.02 -0.09 27 1 -0.01 0.00 0.06 -0.01 0.04 0.03 0.07 0.03 0.06 28 1 -0.00 -0.01 0.03 -0.22 -0.21 0.06 -0.02 -0.09 0.03 29 1 -0.03 -0.01 -0.02 -0.32 -0.07 -0.14 0.05 0.01 0.01 30 1 0.00 0.00 0.00 -0.24 -0.03 -0.11 0.02 -0.00 0.01 31 1 -0.00 -0.00 0.00 -0.26 0.03 -0.10 -0.01 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.23 0.00 -0.16 -0.00 -0.01 -0.00 49 50 51 A A A Frequencies -- 1134.1390 1139.1272 1168.7231 Red. masses -- 1.3399 1.3443 1.2709 Frc consts -- 1.0154 1.0277 1.0228 IR Inten -- 18.6851 18.6655 1.5231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.05 0.06 0.11 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 -0.05 3 6 -0.00 0.01 -0.01 0.01 -0.04 0.02 -0.00 -0.00 -0.00 4 6 -0.01 -0.01 0.01 0.02 0.05 -0.02 -0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.05 -0.04 -0.00 -0.00 0.00 0.00 6 6 -0.03 -0.01 -0.01 0.05 -0.00 0.03 0.00 0.00 -0.00 7 6 -0.00 -0.03 0.01 0.02 0.07 -0.03 -0.00 0.00 -0.00 8 6 0.03 0.01 0.01 -0.07 -0.04 -0.02 -0.00 -0.00 -0.00 9 1 0.07 0.13 -0.04 -0.17 -0.35 0.11 0.01 -0.01 -0.02 10 1 -0.08 -0.06 -0.00 0.29 0.20 0.02 -0.01 0.00 0.00 11 6 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 12 6 0.01 -0.00 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 13 6 0.06 0.01 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 14 6 0.03 -0.06 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 15 6 -0.07 0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 16 6 0.04 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 17 6 0.02 -0.05 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.07 0.02 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 19 1 -0.22 0.35 0.10 -0.07 0.14 0.04 0.00 -0.00 -0.00 20 1 0.41 -0.16 0.09 0.19 -0.07 0.04 0.00 -0.00 0.00 21 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 8 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.26 0.51 0.12 -0.08 0.14 0.03 0.00 -0.00 -0.00 25 1 0.34 -0.15 0.07 0.14 -0.06 0.02 0.00 -0.00 0.00 26 1 -0.03 0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.00 27 1 0.00 0.02 0.00 -0.03 -0.00 0.03 0.01 0.00 0.00 28 1 0.06 0.14 -0.06 -0.18 -0.42 0.18 0.00 -0.01 -0.00 29 1 -0.15 -0.08 -0.03 0.47 0.25 0.08 0.01 -0.00 -0.00 30 1 -0.04 0.00 -0.02 0.11 -0.01 0.06 0.12 -0.13 -0.23 31 1 0.03 0.01 -0.00 -0.06 -0.03 0.01 -0.50 -0.03 -0.45 32 1 0.02 0.02 0.01 -0.06 -0.05 -0.02 0.63 -0.13 0.17 52 53 54 A A A Frequencies -- 1171.3592 1198.8016 1202.1075 Red. masses -- 2.7089 1.2484 1.4116 Frc consts -- 2.1899 1.0571 1.2019 IR Inten -- 64.0148 201.4455 10.1496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.12 -0.06 2 8 0.04 0.02 0.01 0.03 0.02 0.01 0.02 -0.05 0.04 3 6 -0.03 -0.02 -0.00 -0.05 -0.05 0.00 -0.03 -0.07 0.03 4 6 0.00 -0.07 0.04 0.02 0.01 0.00 -0.03 -0.02 -0.00 5 6 0.04 -0.00 0.02 0.01 -0.04 0.03 0.03 0.03 -0.00 6 6 0.13 0.18 -0.04 -0.01 -0.00 -0.00 0.01 -0.00 0.01 7 6 -0.00 0.01 -0.01 -0.05 -0.01 -0.02 0.00 0.02 -0.01 8 6 -0.06 -0.02 -0.02 0.03 0.05 -0.01 -0.02 0.01 -0.01 9 1 -0.02 0.11 -0.07 0.17 0.52 -0.20 0.01 0.11 -0.06 10 1 -0.37 -0.15 -0.09 -0.46 -0.19 -0.11 0.09 0.06 0.01 11 6 0.08 -0.07 0.02 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 -0.07 -0.08 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 13 6 -0.15 0.16 0.01 0.03 -0.03 0.00 0.01 -0.01 0.00 14 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 15 6 0.07 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 16 6 -0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.02 -0.08 -0.03 -0.01 0.02 0.01 -0.01 0.01 0.00 18 6 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 19 1 0.02 -0.10 -0.03 0.01 0.00 -0.00 0.01 -0.02 -0.01 20 1 0.32 -0.17 0.06 -0.06 0.03 -0.01 -0.04 0.02 -0.01 21 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 8 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 0.12 -0.14 -0.01 -0.03 0.03 0.00 -0.02 0.04 0.01 25 1 0.23 -0.07 0.06 -0.02 0.00 -0.01 0.02 -0.01 0.00 26 1 -0.40 0.04 -0.07 0.06 0.00 -0.01 0.00 0.00 0.00 27 1 0.40 0.09 0.05 -0.10 -0.04 0.03 -0.05 -0.02 0.00 28 1 -0.01 -0.18 0.10 -0.07 -0.31 0.16 0.09 0.20 -0.08 29 1 -0.14 -0.14 0.01 0.42 0.18 0.10 -0.17 -0.08 -0.03 30 1 0.04 -0.01 0.04 0.08 -0.02 0.06 0.62 -0.06 0.34 31 1 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.36 -0.19 0.04 32 1 -0.02 -0.01 -0.02 -0.00 -0.01 -0.01 -0.29 -0.27 -0.11 55 56 57 A A A Frequencies -- 1204.3406 1233.5361 1262.2274 Red. masses -- 1.3456 2.4209 2.7496 Frc consts -- 1.1499 2.1703 2.5811 IR Inten -- 47.4679 8.2886 211.2097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.07 0.02 0.02 2 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.11 -0.09 -0.00 3 6 0.00 0.01 -0.00 0.03 0.01 0.01 0.20 0.12 0.03 4 6 -0.00 0.00 -0.00 -0.01 -0.06 0.03 -0.02 -0.00 -0.01 5 6 -0.00 0.00 -0.00 0.00 0.05 -0.02 -0.05 0.05 -0.06 6 6 0.00 -0.00 0.00 0.16 0.14 0.02 0.11 -0.03 0.08 7 6 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.08 -0.06 -0.00 8 6 -0.00 -0.00 0.00 -0.06 -0.01 -0.02 0.01 0.10 -0.05 9 1 -0.01 -0.04 0.02 -0.13 -0.22 0.06 -0.05 -0.10 0.02 10 1 0.02 0.01 0.01 -0.25 -0.08 -0.07 -0.43 -0.22 -0.08 11 6 -0.00 0.00 -0.00 -0.03 -0.05 0.00 0.00 -0.00 -0.01 12 6 0.00 -0.00 0.00 -0.04 0.04 -0.01 0.01 -0.03 0.01 13 6 -0.02 0.01 -0.00 0.18 -0.11 0.05 -0.09 0.00 -0.05 14 6 0.06 -0.04 0.01 0.00 -0.02 -0.01 0.02 0.01 0.02 15 6 -0.03 0.04 0.01 -0.05 -0.01 -0.03 0.01 0.02 0.01 16 6 -0.07 0.07 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 17 6 -0.04 0.02 -0.01 -0.03 0.07 0.02 0.02 -0.03 -0.00 18 6 0.05 -0.05 -0.00 0.02 -0.06 -0.02 -0.01 0.04 0.02 19 1 0.24 -0.49 -0.15 -0.01 0.03 -0.00 -0.03 0.11 0.04 20 1 -0.35 0.12 -0.09 -0.18 0.11 -0.02 0.05 -0.03 0.00 21 7 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 22 8 0.04 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 8 -0.00 -0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.15 0.34 0.09 -0.13 0.17 0.02 0.05 -0.08 -0.01 25 1 0.54 -0.18 0.13 -0.27 0.05 -0.09 0.20 -0.03 0.06 26 1 0.04 -0.02 -0.02 -0.48 0.22 0.03 0.40 -0.19 0.01 27 1 -0.01 0.00 0.01 -0.36 -0.22 0.08 -0.38 -0.21 0.03 28 1 -0.00 0.01 -0.01 -0.03 -0.10 0.03 -0.14 -0.17 0.05 29 1 -0.01 -0.00 -0.00 -0.21 -0.15 -0.02 -0.09 -0.02 -0.03 30 1 -0.05 0.01 -0.03 -0.08 0.01 -0.05 0.02 0.03 -0.00 31 1 0.03 0.01 -0.00 0.03 0.02 -0.01 -0.16 -0.11 -0.02 32 1 0.02 0.02 0.01 0.03 0.03 0.01 -0.16 -0.11 -0.02 58 59 60 A A A Frequencies -- 1274.6563 1323.2079 1326.8030 Red. masses -- 1.9801 5.4716 6.8333 Frc consts -- 1.8955 5.6444 7.0875 IR Inten -- 542.2308 998.1140 785.2886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 0.02 0.03 -0.01 -0.04 -0.04 0.01 2 8 -0.08 -0.08 0.01 -0.01 -0.04 0.02 0.05 0.07 -0.02 3 6 0.10 0.12 -0.02 -0.09 0.12 -0.11 0.06 -0.16 0.12 4 6 0.04 0.03 -0.00 0.10 0.01 0.04 -0.14 -0.03 -0.06 5 6 -0.03 -0.04 0.01 -0.02 -0.09 0.04 0.03 0.10 -0.05 6 6 -0.08 -0.02 -0.05 -0.08 0.12 -0.09 0.12 -0.16 0.14 7 6 -0.00 -0.06 0.04 0.12 0.03 0.04 -0.14 -0.00 -0.06 8 6 0.03 0.03 -0.00 -0.02 -0.09 0.04 0.01 0.09 -0.05 9 1 0.05 0.07 -0.02 -0.01 -0.08 0.04 0.01 0.08 -0.05 10 1 0.03 -0.06 0.04 -0.20 -0.12 -0.03 0.05 0.09 -0.02 11 6 0.02 0.03 0.01 0.01 -0.06 0.01 0.03 0.08 -0.02 12 6 -0.01 0.00 -0.01 -0.02 0.06 0.00 -0.01 -0.07 -0.00 13 6 0.07 0.04 0.06 -0.08 -0.16 -0.09 0.06 0.13 0.07 14 6 -0.03 -0.01 -0.02 0.07 0.01 0.03 -0.07 0.02 -0.02 15 6 0.00 -0.03 -0.01 -0.03 0.08 0.02 0.06 -0.09 -0.01 16 6 0.01 0.02 0.01 -0.07 0.03 -0.02 -0.04 0.08 0.02 17 6 -0.03 0.01 -0.01 0.10 -0.03 0.03 -0.07 -0.00 -0.03 18 6 -0.00 -0.04 -0.02 -0.02 0.06 0.02 -0.01 -0.04 -0.02 19 1 0.05 -0.19 -0.06 -0.09 0.24 0.08 0.15 -0.40 -0.15 20 1 -0.02 0.01 -0.00 -0.43 0.13 -0.14 0.10 -0.06 0.02 21 7 0.02 -0.02 0.00 0.22 -0.21 -0.00 0.26 -0.24 0.00 22 8 -0.02 -0.00 -0.01 -0.16 -0.01 -0.08 -0.20 -0.01 -0.09 23 8 0.00 0.01 0.01 -0.00 0.17 0.08 -0.00 0.19 0.09 24 1 -0.05 0.10 0.03 0.03 -0.09 -0.02 -0.08 0.31 0.10 25 1 -0.17 0.03 -0.05 0.42 -0.10 0.13 -0.03 0.01 -0.00 26 1 -0.48 0.20 0.01 0.08 0.01 0.04 -0.07 -0.04 0.05 27 1 0.50 0.28 -0.05 -0.09 -0.12 -0.03 0.06 0.09 -0.02 28 1 -0.12 -0.31 0.13 -0.00 -0.03 0.03 0.06 0.22 -0.08 29 1 0.03 0.04 -0.01 0.05 -0.02 0.03 0.12 0.09 0.02 30 1 0.09 0.01 0.04 0.10 0.01 0.05 -0.12 -0.01 -0.05 31 1 -0.16 -0.10 -0.02 -0.11 -0.06 0.00 0.15 0.09 -0.01 32 1 -0.16 -0.11 -0.03 -0.09 -0.07 -0.03 0.13 0.11 0.03 61 62 63 A A A Frequencies -- 1338.0282 1344.1193 1358.4032 Red. masses -- 1.4552 1.7884 2.1164 Frc consts -- 1.5350 1.9037 2.3009 IR Inten -- 5.2914 36.8379 20.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 2 8 -0.00 0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.00 3 6 0.07 -0.07 0.08 -0.04 0.04 -0.04 0.00 0.01 -0.01 4 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.07 0.02 0.02 5 6 0.02 0.05 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.00 6 6 -0.01 0.01 -0.01 0.03 -0.04 0.03 -0.05 0.09 -0.06 7 6 -0.05 -0.02 -0.01 0.01 0.01 0.00 0.04 0.01 0.01 8 6 -0.01 0.01 -0.01 0.02 0.02 -0.00 -0.02 -0.06 0.02 9 1 0.07 0.28 -0.12 -0.06 -0.25 0.11 0.05 0.19 -0.08 10 1 0.35 0.16 0.08 -0.26 -0.12 -0.06 0.16 0.07 0.04 11 6 0.01 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.03 0.01 12 6 -0.01 0.03 0.00 -0.00 -0.02 0.00 0.05 -0.03 -0.00 13 6 -0.02 -0.06 -0.03 0.03 0.04 0.03 0.05 0.12 0.06 14 6 -0.01 -0.01 -0.01 -0.09 0.00 -0.04 -0.10 0.02 -0.03 15 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.04 -0.08 -0.02 16 6 0.04 0.04 0.04 0.10 0.11 0.09 0.06 0.07 0.06 17 6 0.03 -0.01 0.01 -0.02 -0.01 -0.02 -0.09 0.01 -0.03 18 6 0.00 -0.02 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.02 19 1 -0.14 0.32 0.09 -0.16 0.31 0.09 0.02 -0.07 -0.03 20 1 -0.31 0.09 -0.09 -0.32 0.07 -0.10 0.10 -0.05 0.02 21 7 0.00 0.00 0.00 0.00 0.03 0.01 0.03 -0.01 0.01 22 8 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 23 8 0.00 -0.01 -0.00 0.00 -0.04 -0.02 0.00 -0.00 0.00 24 1 0.08 -0.26 -0.08 0.11 -0.33 -0.11 0.01 0.01 0.00 25 1 0.28 -0.10 0.08 0.34 -0.13 0.08 0.05 -0.02 0.01 26 1 -0.12 0.07 -0.00 -0.08 0.01 -0.00 0.51 -0.22 -0.01 27 1 0.15 0.06 -0.02 0.04 0.04 0.00 -0.47 -0.25 0.05 28 1 -0.11 -0.33 0.15 0.11 0.32 -0.15 -0.10 -0.29 0.13 29 1 -0.27 -0.11 -0.07 0.27 0.12 0.07 -0.27 -0.13 -0.06 30 1 -0.04 -0.01 -0.01 0.01 0.01 -0.00 0.03 -0.00 0.02 31 1 0.06 0.04 -0.01 -0.03 -0.02 0.01 -0.01 -0.00 -0.01 32 1 0.04 0.05 0.02 -0.02 -0.03 -0.01 -0.01 0.00 -0.00 64 65 66 A A A Frequencies -- 1433.8414 1446.9931 1465.9958 Red. masses -- 2.6967 2.6582 1.7110 Frc consts -- 3.2665 3.2793 2.1666 IR Inten -- 8.2894 36.9309 7.6863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 2 8 0.01 -0.00 0.00 0.02 -0.01 0.02 -0.02 0.00 -0.01 3 6 -0.02 0.00 -0.01 -0.07 0.02 -0.05 0.03 -0.03 0.03 4 6 -0.03 -0.04 0.01 -0.10 -0.13 0.02 0.04 0.04 -0.00 5 6 0.03 0.03 -0.00 0.11 0.10 -0.00 -0.05 -0.02 -0.01 6 6 0.00 0.03 -0.02 -0.04 0.09 -0.06 0.06 -0.03 0.03 7 6 -0.01 -0.03 0.01 -0.05 -0.11 0.03 0.06 0.05 -0.00 8 6 0.02 0.04 -0.01 0.09 0.13 -0.03 -0.05 -0.03 -0.01 9 1 -0.03 -0.15 0.07 -0.07 -0.45 0.21 -0.04 0.04 -0.04 10 1 0.03 -0.01 0.02 0.23 0.01 0.11 -0.25 -0.08 -0.08 11 6 -0.01 -0.07 0.01 -0.07 -0.08 0.02 -0.07 -0.07 -0.00 12 6 -0.07 0.09 0.01 0.00 0.03 -0.01 -0.09 0.07 -0.01 13 6 -0.04 -0.09 -0.06 0.04 0.03 0.03 0.05 0.01 0.02 14 6 -0.08 0.12 0.02 0.04 -0.05 -0.00 0.05 -0.03 0.01 15 6 0.11 -0.11 -0.00 -0.05 0.04 -0.01 -0.04 -0.00 -0.02 16 6 -0.05 -0.04 -0.04 0.03 0.02 0.02 0.02 0.03 0.02 17 6 -0.10 0.12 0.01 0.03 -0.04 -0.01 0.01 -0.02 -0.00 18 6 0.13 -0.11 0.00 -0.05 0.04 -0.00 -0.02 0.00 -0.01 19 1 -0.07 0.42 0.17 0.03 -0.17 -0.07 -0.01 -0.05 -0.03 20 1 0.23 0.03 0.12 -0.09 -0.01 -0.04 -0.09 0.01 -0.03 21 7 -0.04 -0.04 -0.03 0.03 0.02 0.02 0.03 0.03 0.03 22 8 0.04 0.01 0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 23 8 0.01 0.03 0.02 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 24 1 -0.06 0.36 0.13 0.00 -0.12 -0.05 -0.05 0.01 -0.02 25 1 0.27 0.02 0.12 -0.17 0.01 -0.07 -0.20 0.04 -0.07 26 1 0.28 -0.06 0.02 0.39 -0.12 -0.00 0.55 -0.19 0.04 27 1 0.40 0.15 -0.03 0.14 0.04 0.01 0.56 0.26 -0.01 28 1 0.01 -0.07 0.04 0.00 -0.29 0.18 -0.03 0.07 -0.06 29 1 0.09 0.01 0.04 0.27 0.03 0.13 -0.17 -0.05 -0.06 30 1 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.08 -0.03 0.06 31 1 -0.01 -0.01 0.03 0.00 -0.05 0.14 0.08 0.05 0.01 32 1 0.01 -0.03 -0.00 0.07 -0.13 -0.01 0.08 0.06 0.01 67 68 69 A A A Frequencies -- 1474.0724 1486.2612 1496.4172 Red. masses -- 1.1903 1.0447 1.0622 Frc consts -- 1.5238 1.3597 1.4013 IR Inten -- 19.8891 13.7119 44.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.02 -0.02 -0.05 -0.01 -0.05 0.02 2 8 -0.04 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.01 3 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 4 6 0.03 0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 7 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 8 6 0.01 0.03 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 9 1 -0.04 -0.12 0.05 0.01 -0.01 -0.02 -0.01 -0.07 0.03 10 1 -0.06 -0.05 -0.00 0.00 0.00 0.00 0.02 -0.00 0.01 11 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 20 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 7 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 26 1 -0.10 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 28 1 -0.04 -0.06 0.02 0.00 0.00 -0.00 0.01 -0.01 0.01 29 1 -0.08 -0.03 -0.02 0.00 0.00 -0.00 0.05 0.01 0.02 30 1 0.42 -0.15 0.29 -0.29 0.32 0.57 0.35 -0.13 0.26 31 1 0.40 0.16 0.38 -0.36 -0.33 0.10 0.08 0.28 -0.55 32 1 0.57 -0.03 0.04 0.31 0.37 0.02 -0.19 0.60 0.01 70 71 72 A A A Frequencies -- 1503.2340 1524.1073 1541.3872 Red. masses -- 9.2341 2.2618 2.3651 Frc consts -- 12.2941 3.0955 3.3108 IR Inten -- 592.0553 10.2211 169.9311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.00 0.01 2 8 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.03 0.03 0.00 3 6 0.00 0.03 -0.01 0.01 0.02 -0.01 -0.11 -0.12 0.01 4 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.13 0.03 0.05 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.10 -0.06 6 6 -0.02 0.01 -0.01 0.00 0.01 -0.00 -0.09 -0.12 0.02 7 6 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 0.11 0.02 0.04 8 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.11 -0.06 9 1 0.04 0.05 -0.01 0.03 0.05 -0.01 -0.16 -0.40 0.14 10 1 0.11 0.05 0.03 0.09 0.04 0.02 -0.37 -0.21 -0.07 11 6 0.08 0.03 0.00 0.04 0.01 0.00 0.00 0.04 -0.01 12 6 -0.00 -0.00 0.01 0.00 -0.03 -0.00 0.05 -0.02 0.00 13 6 -0.13 -0.13 -0.10 -0.09 0.11 0.01 -0.03 0.02 -0.00 14 6 0.06 0.08 0.06 0.10 0.00 0.05 0.00 0.01 0.01 15 6 0.05 -0.13 -0.04 0.01 -0.13 -0.06 0.01 -0.02 -0.01 16 6 -0.02 0.01 -0.01 -0.09 0.10 0.01 -0.02 0.01 -0.01 17 6 -0.09 0.04 -0.02 0.15 -0.02 0.06 0.02 0.00 0.01 18 6 0.07 0.04 0.05 -0.01 -0.10 -0.05 0.00 -0.02 -0.01 19 1 0.07 0.07 0.06 -0.22 0.37 0.09 -0.04 0.07 0.02 20 1 0.18 -0.03 0.07 -0.43 0.16 -0.11 -0.05 0.03 -0.01 21 7 0.34 0.38 0.32 -0.02 -0.01 -0.01 0.01 0.01 0.01 22 8 -0.22 -0.07 -0.13 0.02 0.00 0.01 -0.00 -0.00 -0.00 23 8 -0.05 -0.24 -0.13 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 24 1 -0.11 0.31 0.10 -0.19 0.37 0.09 -0.02 0.07 0.02 25 1 -0.06 0.13 0.03 -0.44 0.18 -0.11 -0.03 0.02 -0.00 26 1 -0.30 0.11 -0.02 0.03 -0.05 -0.01 -0.14 0.06 -0.01 27 1 -0.17 -0.11 -0.02 -0.12 -0.07 0.01 -0.02 0.03 -0.01 28 1 0.02 0.03 -0.01 0.02 0.04 -0.01 -0.17 -0.37 0.14 29 1 0.07 0.03 0.02 0.06 0.03 0.01 -0.36 -0.20 -0.07 30 1 0.05 -0.02 0.03 0.03 -0.01 0.02 -0.11 0.05 -0.07 31 1 0.04 0.01 0.04 0.02 0.01 0.02 -0.12 -0.04 -0.14 32 1 0.06 -0.01 0.00 0.03 0.00 0.00 -0.18 0.04 -0.01 73 74 75 A A A Frequencies -- 1595.4635 1613.2803 1619.4668 Red. masses -- 6.1280 6.8882 5.5338 Frc consts -- 9.1906 10.5627 8.5511 IR Inten -- 41.0877 45.3718 508.6726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 2 8 -0.01 0.03 -0.02 0.00 0.01 -0.00 -0.00 -0.01 0.00 3 6 0.22 -0.20 0.22 0.04 -0.04 0.04 -0.07 -0.02 -0.02 4 6 -0.15 0.07 -0.12 -0.04 0.00 -0.02 0.11 0.06 0.02 5 6 0.02 -0.21 0.14 0.02 -0.01 0.02 -0.07 -0.07 0.01 6 6 -0.14 0.18 -0.17 -0.08 0.01 -0.03 0.09 0.03 0.02 7 6 0.18 -0.03 0.10 0.06 0.00 0.03 -0.11 -0.06 -0.02 8 6 -0.08 0.18 -0.14 -0.02 0.03 -0.03 0.06 0.05 -0.00 9 1 -0.23 -0.27 0.04 -0.05 -0.06 0.01 0.02 -0.08 0.05 10 1 -0.23 -0.22 0.01 -0.09 -0.07 -0.00 0.18 0.07 0.04 11 6 -0.10 -0.04 0.01 0.13 0.02 0.00 -0.09 -0.01 -0.00 12 6 0.13 -0.01 0.00 -0.10 0.03 0.01 0.11 -0.02 0.01 13 6 -0.03 0.04 0.01 -0.10 -0.20 -0.13 -0.18 0.08 -0.03 14 6 -0.00 -0.01 -0.00 0.13 0.06 0.08 0.26 -0.12 0.06 15 6 0.01 0.03 0.01 -0.05 -0.23 -0.12 -0.15 0.14 -0.00 16 6 -0.03 -0.03 -0.03 0.23 0.27 0.23 0.12 -0.01 0.05 17 6 0.01 0.02 0.01 -0.15 -0.11 -0.12 -0.25 0.11 -0.06 18 6 0.02 -0.04 -0.01 -0.01 0.22 0.10 0.17 -0.17 -0.01 19 1 -0.04 0.09 0.03 0.24 -0.35 -0.08 -0.02 0.29 0.14 20 1 -0.01 0.03 0.01 0.13 -0.22 -0.05 0.30 -0.06 0.12 21 7 0.02 0.01 0.01 -0.10 -0.09 -0.08 0.03 -0.07 -0.02 22 8 -0.01 -0.00 -0.01 0.04 0.02 0.03 -0.03 0.00 -0.01 23 8 -0.00 -0.00 -0.00 0.02 0.03 0.02 0.00 0.04 0.02 24 1 0.02 -0.01 0.00 -0.23 0.19 -0.01 -0.03 -0.22 -0.11 25 1 0.00 -0.01 -0.00 -0.21 0.17 -0.01 -0.40 0.07 -0.14 26 1 -0.06 0.07 -0.06 -0.09 0.01 0.02 -0.12 0.07 -0.07 27 1 -0.11 -0.03 0.02 -0.11 -0.11 -0.04 0.06 0.08 0.04 28 1 0.21 0.36 -0.12 0.03 -0.00 0.02 -0.01 0.11 -0.08 29 1 0.11 0.21 -0.07 0.04 0.04 0.00 -0.14 -0.05 -0.05 30 1 -0.09 0.01 -0.05 -0.02 0.00 -0.01 -0.01 0.01 -0.01 31 1 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.04 32 1 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.05 0.01 -0.00 76 77 78 A A A Frequencies -- 1638.4123 1657.7220 3022.2426 Red. masses -- 5.5093 6.4980 1.0328 Frc consts -- 8.7135 10.5209 5.5580 IR Inten -- 166.4573 44.4624 92.4614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.02 -0.03 2 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.12 0.09 0.01 -0.02 -0.07 0.03 0.00 0.00 -0.00 4 6 -0.22 -0.16 -0.02 0.04 0.05 -0.01 -0.00 -0.00 -0.00 5 6 0.14 0.22 -0.06 -0.01 -0.08 0.03 -0.00 0.00 -0.00 6 6 -0.15 -0.12 -0.00 -0.10 0.02 -0.04 -0.00 -0.00 -0.00 7 6 0.23 0.15 0.03 -0.03 -0.06 0.02 0.00 -0.00 0.00 8 6 -0.13 -0.18 0.04 0.04 0.10 -0.04 0.00 -0.00 0.00 9 1 -0.01 0.24 -0.13 -0.04 -0.15 0.06 -0.02 0.00 -0.01 10 1 -0.36 -0.12 -0.11 0.05 -0.02 0.05 -0.00 -0.00 -0.00 11 6 0.05 0.03 0.00 0.44 0.08 0.01 0.00 -0.00 0.00 12 6 -0.01 -0.01 0.00 -0.44 0.02 -0.02 -0.00 -0.00 -0.00 13 6 -0.06 0.07 0.00 0.09 0.06 0.04 0.00 -0.00 -0.00 14 6 0.11 -0.07 0.02 0.04 -0.07 -0.01 -0.00 0.00 -0.00 15 6 -0.07 0.10 0.02 -0.05 0.12 0.03 0.00 -0.00 -0.00 16 6 0.03 -0.04 -0.01 -0.00 -0.08 -0.04 -0.00 0.00 -0.00 17 6 -0.09 0.06 -0.01 -0.04 0.05 0.01 0.00 -0.00 0.00 18 6 0.07 -0.11 -0.02 0.02 -0.10 -0.03 -0.00 0.00 0.00 19 1 -0.04 0.17 0.07 -0.03 0.07 -0.00 0.00 -0.00 -0.00 20 1 0.11 0.01 0.05 0.04 0.04 0.03 -0.00 -0.00 -0.00 21 7 0.02 -0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 22 8 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 8 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.12 -0.05 0.05 -0.14 -0.04 0.00 0.00 0.00 25 1 -0.16 0.01 -0.06 -0.06 -0.05 -0.05 0.00 0.00 0.00 26 1 -0.01 -0.02 -0.00 0.30 -0.31 0.09 -0.00 -0.00 -0.00 27 1 -0.06 -0.04 -0.03 -0.31 -0.35 -0.02 -0.00 0.00 -0.00 28 1 -0.02 -0.31 0.19 0.02 0.05 0.00 0.00 -0.00 0.00 29 1 0.29 0.07 0.12 -0.06 0.01 -0.03 0.00 0.00 -0.00 30 1 0.03 -0.02 0.03 -0.02 0.01 -0.01 0.14 0.29 -0.09 31 1 0.06 0.02 0.07 -0.02 -0.01 -0.01 0.36 -0.51 -0.22 32 1 0.09 -0.02 0.00 -0.02 0.00 0.00 -0.08 -0.02 0.66 79 80 81 A A A Frequencies -- 3086.2273 3122.8400 3142.5881 Red. masses -- 1.1072 1.0840 1.1015 Frc consts -- 6.2136 6.2286 6.4092 IR Inten -- 43.0831 4.1462 28.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.08 0.00 -0.00 0.00 -0.03 -0.08 0.03 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.01 10 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.00 0.01 -0.01 11 6 -0.00 -0.00 0.00 0.03 -0.06 0.01 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.02 0.04 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 -0.20 -0.49 0.00 0.02 0.06 -0.00 27 1 -0.00 0.00 -0.00 -0.39 0.74 -0.10 -0.02 0.03 -0.00 28 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.40 0.81 -0.25 31 1 -0.38 0.55 0.22 -0.00 0.00 0.00 -0.12 0.16 0.08 32 1 -0.08 -0.04 0.70 0.00 0.00 -0.00 0.03 -0.01 -0.22 82 83 84 A A A Frequencies -- 3142.8798 3166.1386 3179.2541 Red. masses -- 1.0907 1.0896 1.0882 Frc consts -- 6.3475 6.4352 6.4804 IR Inten -- 27.1826 20.0490 11.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 0.04 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.02 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.02 -0.07 0.05 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.14 -0.01 0.08 0.01 -0.00 0.00 10 1 0.01 -0.03 0.02 -0.24 0.79 -0.54 0.01 -0.04 0.03 11 6 0.02 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.03 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 20 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 0.04 0.02 26 1 0.32 0.78 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 27 1 -0.25 0.46 -0.06 -0.02 0.04 -0.01 -0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.43 -0.03 0.25 29 1 -0.00 0.00 -0.00 -0.01 0.04 -0.03 -0.18 0.68 -0.50 30 1 -0.03 -0.06 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 31 1 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 3180.9354 3195.2742 3203.2961 Red. masses -- 1.0905 1.0937 1.0896 Frc consts -- 6.5010 6.5791 6.5874 IR Inten -- 9.9572 7.8396 2.7241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.01 0.04 -0.03 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.07 0.00 -0.04 0.01 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.03 -0.00 0.02 -0.01 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.01 18 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.02 -0.04 19 1 0.00 -0.00 0.00 0.06 0.01 0.03 0.81 0.19 0.46 20 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.04 -0.26 -0.14 21 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.12 -0.03 -0.06 0.00 0.00 0.00 0.02 0.01 0.01 25 1 0.14 0.87 0.44 -0.00 -0.00 -0.00 0.00 0.01 0.00 26 1 0.01 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 27 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 28 1 -0.02 0.00 -0.01 0.75 -0.05 0.42 -0.06 0.00 -0.03 29 1 0.01 -0.03 0.02 0.10 -0.39 0.28 -0.00 0.02 -0.01 30 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3210.0290 3223.2464 3223.9992 Red. masses -- 1.0915 1.0932 1.0928 Frc consts -- 6.6267 6.6916 6.6924 IR Inten -- 12.7748 1.0500 1.4470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.08 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.86 -0.07 0.46 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.04 -0.13 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.02 -0.04 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.01 18 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.25 0.06 0.14 -0.07 -0.02 -0.04 20 1 -0.00 -0.00 -0.00 0.11 0.82 0.44 -0.02 -0.14 -0.08 21 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 -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 0.15 0.03 0.08 0.84 0.19 0.45 25 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.12 0.06 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 -0.03 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 255.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2357.719386 11537.283530 13352.221690 X 0.999901 0.013208 0.004905 Y -0.013217 0.999911 0.001667 Z -0.004883 -0.001732 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03674 0.00751 0.00649 Rotational constants (GHZ): 0.76546 0.15643 0.13516 Zero-point vibrational energy 652884.4 (Joules/Mol) 156.04312 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.09 37.69 64.25 87.42 118.64 (Kelvin) 147.67 189.27 243.74 261.11 329.25 354.85 395.50 429.98 462.68 552.74 592.33 603.12 617.26 645.91 729.95 750.70 775.14 820.24 865.71 920.59 938.00 986.57 1025.31 1050.70 1095.66 1103.10 1138.46 1175.48 1182.00 1207.98 1217.61 1242.33 1253.27 1301.64 1385.56 1416.14 1427.42 1437.94 1443.51 1475.25 1478.99 1492.41 1607.87 1631.77 1638.95 1681.53 1685.32 1724.81 1729.56 1732.78 1774.78 1816.06 1833.95 1903.80 1908.97 1925.12 1933.89 1954.44 2062.98 2081.90 2109.24 2120.86 2138.40 2153.01 2162.82 2192.85 2217.71 2295.52 2321.15 2330.05 2357.31 2385.09 4348.33 4440.39 4493.07 4521.48 4521.90 4555.37 4574.24 4576.66 4597.29 4608.83 4618.52 4637.53 4638.62 Zero-point correction= 0.248671 (Hartree/Particle) Thermal correction to Energy= 0.264925 Thermal correction to Enthalpy= 0.265869 Thermal correction to Gibbs Free Energy= 0.202264 Sum of electronic and zero-point Energies= -859.748333 Sum of electronic and thermal Energies= -859.732078 Sum of electronic and thermal Enthalpies= -859.731134 Sum of electronic and thermal Free Energies= -859.794739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.243 62.245 133.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.509 Rotational 0.889 2.981 34.251 Vibrational 164.465 56.284 57.108 Vibration 1 0.593 1.985 6.418 Vibration 2 0.593 1.985 6.099 Vibration 3 0.595 1.980 5.041 Vibration 4 0.597 1.973 4.432 Vibration 5 0.600 1.961 3.831 Vibration 6 0.605 1.947 3.404 Vibration 7 0.612 1.922 2.923 Vibration 8 0.625 1.880 2.442 Vibration 9 0.630 1.865 2.313 Vibration 10 0.652 1.797 1.888 Vibration 11 0.661 1.768 1.755 Vibration 12 0.677 1.720 1.565 Vibration 13 0.692 1.676 1.423 Vibration 14 0.707 1.632 1.302 Vibration 15 0.753 1.504 1.023 Vibration 16 0.776 1.445 0.921 Vibration 17 0.782 1.429 0.895 Vibration 18 0.790 1.407 0.862 Vibration 19 0.808 1.363 0.799 Vibration 20 0.863 1.234 0.640 Vibration 21 0.877 1.202 0.606 Vibration 22 0.894 1.164 0.568 Vibration 23 0.926 1.096 0.504 Vibration 24 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.922793D-93 -93.034896 -214.220764 Total V=0 0.221572D+22 21.345515 49.149865 Vib (Bot) 0.844678-108 -108.073309 -248.847989 Vib (Bot) 1 0.928766D+01 0.967906 2.228686 Vib (Bot) 2 0.790621D+01 0.897968 2.067649 Vib (Bot) 3 0.463144D+01 0.665716 1.532868 Vib (Bot) 4 0.339834D+01 0.531267 1.223287 Vib (Bot) 5 0.249656D+01 0.397342 0.914913 Vib (Bot) 6 0.199851D+01 0.300707 0.692404 Vib (Bot) 7 0.154912D+01 0.190085 0.437688 Vib (Bot) 8 0.118980D+01 0.075475 0.173787 Vib (Bot) 9 0.110616D+01 0.043818 0.100895 Vib (Bot) 10 0.861109D+00 -0.064942 -0.149534 Vib (Bot) 11 0.792607D+00 -0.100942 -0.232428 Vib (Bot) 12 0.701289D+00 -0.154103 -0.354836 Vib (Bot) 13 0.636766D+00 -0.196020 -0.451354 Vib (Bot) 14 0.584002D+00 -0.233586 -0.537851 Vib (Bot) 15 0.469261D+00 -0.328586 -0.756597 Vib (Bot) 16 0.429200D+00 -0.367340 -0.845832 Vib (Bot) 17 0.419133D+00 -0.377648 -0.869567 Vib (Bot) 18 0.406446D+00 -0.390997 -0.900305 Vib (Bot) 19 0.382322D+00 -0.417570 -0.961491 Vib (Bot) 20 0.321834D+00 -0.492369 -1.133720 Vib (Bot) 21 0.308859D+00 -0.510239 -1.174869 Vib (Bot) 22 0.294424D+00 -0.531027 -1.222734 Vib (Bot) 23 0.269937D+00 -0.568737 -1.309566 Vib (Bot) 24 0.247731D+00 -0.606020 -1.395414 Vib (V=0) 0.202816D+07 6.307102 14.522639 Vib (V=0) 1 0.980110D+01 0.991275 2.282495 Vib (V=0) 2 0.842201D+01 0.925416 2.130848 Vib (V=0) 3 0.515835D+01 0.712511 1.640617 Vib (V=0) 4 0.393492D+01 0.594936 1.369892 Vib (V=0) 5 0.304613D+01 0.483749 1.113874 Vib (V=0) 6 0.256011D+01 0.408259 0.940051 Vib (V=0) 7 0.212781D+01 0.327934 0.755095 Vib (V=0) 8 0.179059D+01 0.252997 0.582547 Vib (V=0) 9 0.171392D+01 0.233989 0.538780 Vib (V=0) 10 0.149575D+01 0.174858 0.402624 Vib (V=0) 11 0.143714D+01 0.157498 0.362653 Vib (V=0) 12 0.136128D+01 0.133948 0.308427 Vib (V=0) 13 0.130961D+01 0.117142 0.269730 Vib (V=0) 14 0.126880D+01 0.103394 0.238074 Vib (V=0) 15 0.118572D+01 0.073980 0.170346 Vib (V=0) 16 0.115895D+01 0.064064 0.147513 Vib (V=0) 17 0.115244D+01 0.061617 0.141878 Vib (V=0) 18 0.114436D+01 0.058562 0.134844 Vib (V=0) 19 0.112942D+01 0.052856 0.121705 Vib (V=0) 20 0.109462D+01 0.039265 0.090410 Vib (V=0) 21 0.108770D+01 0.036510 0.084068 Vib (V=0) 22 0.108025D+01 0.033523 0.077189 Vib (V=0) 23 0.106821D+01 0.028658 0.065987 Vib (V=0) 24 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160137D+09 8.204493 18.891543 Rotational 0.682213D+07 6.833920 15.735683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002329 -0.000001772 -0.000009976 2 8 -0.000010499 0.000001267 0.000005097 3 6 0.000010354 -0.000000908 0.000004340 4 6 -0.000005732 -0.000000160 -0.000006203 5 6 0.000003925 0.000001176 0.000000968 6 6 -0.000003151 -0.000001260 -0.000003584 7 6 0.000002605 -0.000002382 0.000001536 8 6 -0.000003086 -0.000000798 -0.000001294 9 1 -0.000000243 -0.000001963 0.000000347 10 1 -0.000000459 -0.000002044 -0.000001241 11 6 0.000002422 -0.000000277 -0.000000865 12 6 0.000000407 0.000000904 0.000000765 13 6 -0.000001383 -0.000005358 -0.000004505 14 6 0.000004323 0.000004342 -0.000003139 15 6 -0.000009443 -0.000010427 0.000009762 16 6 0.000011915 0.000016523 -0.000016040 17 6 -0.000007378 -0.000009866 0.000015475 18 6 0.000004731 0.000007857 -0.000002017 19 1 -0.000000617 -0.000001212 0.000000913 20 1 0.000000901 0.000003403 -0.000001331 21 7 -0.000001799 0.000002065 0.000002372 22 8 0.000002312 0.000001917 0.000007891 23 8 -0.000005590 -0.000002254 0.000000565 24 1 0.000003097 0.000004269 -0.000002129 25 1 0.000001136 0.000000368 -0.000001289 26 1 0.000000034 -0.000000450 -0.000001076 27 1 0.000000493 -0.000001580 -0.000001348 28 1 -0.000000061 0.000000621 -0.000000915 29 1 0.000001316 0.000000900 0.000001831 30 1 -0.000000342 -0.000000718 0.000003718 31 1 -0.000000953 -0.000001274 0.000000349 32 1 -0.000001562 -0.000000910 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016523 RMS 0.000004876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009521 RMS 0.000002199 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 --- 0.00230 0.00339 0.00416 0.00559 0.01294 Eigenvalues --- 0.01549 0.01603 0.01724 0.01737 0.01742 Eigenvalues --- 0.01795 0.01936 0.01988 0.02131 0.02200 Eigenvalues --- 0.02221 0.02395 0.02424 0.02547 0.02621 Eigenvalues --- 0.02783 0.02797 0.02826 0.02836 0.03057 Eigenvalues --- 0.03135 0.08506 0.08550 0.10856 0.10996 Eigenvalues --- 0.11164 0.11484 0.11622 0.11878 0.11950 Eigenvalues --- 0.12582 0.12664 0.12764 0.12919 0.12962 Eigenvalues --- 0.15667 0.16934 0.17210 0.17407 0.18241 Eigenvalues --- 0.18300 0.18741 0.19020 0.19352 0.19695 Eigenvalues --- 0.19801 0.21939 0.22370 0.24187 0.26718 Eigenvalues --- 0.27367 0.29400 0.31901 0.32181 0.32734 Eigenvalues --- 0.32960 0.33673 0.34143 0.34252 0.34806 Eigenvalues --- 0.34986 0.35419 0.35586 0.35766 0.35933 Eigenvalues --- 0.36215 0.36369 0.36550 0.37173 0.37518 Eigenvalues --- 0.38686 0.39422 0.40822 0.41446 0.43502 Eigenvalues --- 0.44046 0.45056 0.45150 0.45758 0.48802 Eigenvalues --- 0.50915 0.52341 0.52369 0.57831 0.72464 Angle between quadratic step and forces= 77.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034308 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70137 0.00001 0.00000 0.00003 0.00003 2.70140 R2 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R3 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R4 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R5 2.56920 0.00001 0.00000 0.00002 0.00002 2.56922 R6 2.64782 -0.00000 0.00000 -0.00001 -0.00001 2.64781 R7 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R8 2.60989 0.00000 0.00000 0.00001 0.00001 2.60990 R9 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R10 2.65734 -0.00000 0.00000 -0.00001 -0.00001 2.65733 R11 2.04480 -0.00000 0.00000 0.00000 0.00000 2.04480 R12 2.64536 -0.00000 0.00000 -0.00001 -0.00001 2.64535 R13 2.77157 0.00000 0.00000 0.00001 0.00001 2.77158 R14 2.62822 0.00000 0.00000 0.00000 0.00000 2.62822 R15 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R16 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 R17 2.54661 0.00000 0.00000 0.00000 0.00000 2.54661 R18 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 R19 2.77198 0.00000 0.00000 -0.00000 -0.00000 2.77198 R20 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R21 2.65761 0.00000 0.00000 0.00001 0.00001 2.65761 R22 2.65763 -0.00000 0.00000 -0.00001 -0.00001 2.65762 R23 2.61369 0.00001 0.00000 0.00001 0.00001 2.61371 R24 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R25 2.63001 -0.00001 0.00000 -0.00002 -0.00002 2.62999 R26 2.04105 -0.00000 0.00000 -0.00001 -0.00001 2.04104 R27 2.63349 -0.00001 0.00000 -0.00002 -0.00002 2.63347 R28 2.75098 0.00001 0.00000 0.00004 0.00004 2.75102 R29 2.61141 0.00001 0.00000 0.00002 0.00002 2.61143 R30 2.04117 -0.00000 0.00000 -0.00001 -0.00001 2.04116 R31 2.04286 -0.00000 0.00000 -0.00000 -0.00000 2.04286 R32 2.32799 0.00001 0.00000 0.00001 0.00001 2.32800 R33 2.32791 0.00001 0.00000 0.00001 0.00001 2.32792 A1 1.84584 -0.00000 0.00000 -0.00003 -0.00003 1.84581 A2 1.93847 0.00000 0.00000 -0.00000 -0.00000 1.93847 A3 1.93842 0.00000 0.00000 -0.00000 -0.00000 1.93841 A4 1.91200 0.00000 0.00000 0.00001 0.00001 1.91201 A5 1.91215 0.00000 0.00000 0.00001 0.00001 1.91216 A6 1.91568 0.00000 0.00000 0.00001 0.00001 1.91569 A7 2.06789 -0.00000 0.00000 -0.00002 -0.00002 2.06788 A8 2.02375 -0.00000 0.00000 -0.00001 -0.00001 2.02374 A9 2.17554 0.00000 0.00000 0.00000 0.00000 2.17554 A10 2.08382 0.00000 0.00000 0.00001 0.00001 2.08383 A11 2.10160 -0.00000 0.00000 -0.00001 -0.00001 2.10159 A12 2.07381 0.00000 0.00000 0.00002 0.00002 2.07383 A13 2.10773 -0.00000 0.00000 -0.00001 -0.00001 2.10771 A14 2.11696 0.00000 0.00000 -0.00000 -0.00000 2.11696 A15 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A16 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A17 2.04772 0.00000 0.00000 0.00001 0.00001 2.04772 A18 2.15901 0.00000 0.00000 -0.00002 -0.00002 2.15899 A19 2.07464 -0.00000 0.00000 0.00001 0.00001 2.07464 A20 2.13082 -0.00000 0.00000 -0.00001 -0.00001 2.13081 A21 2.08111 0.00000 0.00000 0.00001 0.00001 2.08112 A22 2.07122 0.00000 0.00000 0.00000 0.00000 2.07122 A23 2.08468 0.00000 0.00000 0.00000 0.00000 2.08468 A24 2.11525 0.00000 0.00000 0.00000 0.00000 2.11525 A25 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A26 2.29474 0.00000 0.00000 0.00000 0.00000 2.29474 A27 1.98218 -0.00000 0.00000 0.00000 0.00000 1.98218 A28 2.00596 -0.00000 0.00000 -0.00000 -0.00000 2.00595 A29 2.28400 0.00000 0.00000 0.00003 0.00003 2.28403 A30 2.01825 -0.00000 0.00000 -0.00001 -0.00001 2.01824 A31 1.98085 -0.00000 0.00000 -0.00002 -0.00002 1.98083 A32 2.07069 -0.00000 0.00000 -0.00004 -0.00004 2.07065 A33 2.14953 0.00000 0.00000 0.00005 0.00005 2.14958 A34 2.06041 -0.00000 0.00000 -0.00001 -0.00001 2.06041 A35 2.11995 0.00000 0.00000 0.00001 0.00001 2.11996 A36 2.08255 -0.00000 0.00000 -0.00001 -0.00001 2.08254 A37 2.08066 0.00000 0.00000 -0.00000 -0.00000 2.08066 A38 2.07337 -0.00000 0.00000 -0.00002 -0.00002 2.07335 A39 2.11364 -0.00000 0.00000 -0.00002 -0.00002 2.11362 A40 2.09617 0.00001 0.00000 0.00004 0.00004 2.09621 A41 2.11847 0.00001 0.00000 0.00003 0.00003 2.11850 A42 2.08244 -0.00000 0.00000 -0.00002 -0.00002 2.08243 A43 2.08222 -0.00000 0.00000 -0.00001 -0.00001 2.08221 A44 2.07886 -0.00000 0.00000 -0.00001 -0.00001 2.07884 A45 2.09332 0.00000 0.00000 0.00004 0.00004 2.09336 A46 2.11098 -0.00000 0.00000 -0.00003 -0.00003 2.11095 A47 2.11477 0.00000 0.00000 0.00000 0.00000 2.11477 A48 2.09075 0.00000 0.00000 0.00002 0.00002 2.09076 A49 2.07750 -0.00000 0.00000 -0.00002 -0.00002 2.07749 A50 2.06666 0.00000 0.00000 -0.00000 -0.00000 2.06666 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.15025 -0.00000 0.00000 -0.00000 -0.00000 2.15025 D1 3.13684 -0.00000 0.00000 -0.00011 -0.00011 3.13673 D2 -1.07342 -0.00000 0.00000 -0.00012 -0.00012 -1.07353 D3 1.06377 0.00000 0.00000 -0.00010 -0.00010 1.06367 D4 3.13259 0.00000 0.00000 0.00012 0.00012 3.13270 D5 0.00502 0.00000 0.00000 0.00012 0.00012 0.00514 D6 3.13390 -0.00000 0.00000 0.00001 0.00001 3.13391 D7 -0.01853 -0.00000 0.00000 0.00001 0.00001 -0.01852 D8 -0.02093 0.00000 0.00000 0.00000 0.00000 -0.02092 D9 3.10982 -0.00000 0.00000 0.00000 0.00000 3.10983 D10 3.13414 0.00000 0.00000 -0.00001 -0.00001 3.13413 D11 0.00373 0.00000 0.00000 -0.00001 -0.00001 0.00372 D12 0.00702 0.00000 0.00000 -0.00000 -0.00000 0.00702 D13 -3.12339 -0.00000 0.00000 -0.00000 -0.00000 -3.12340 D14 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D15 3.12012 -0.00000 0.00000 0.00001 0.00001 3.12013 D16 -3.12801 -0.00000 0.00000 -0.00000 -0.00000 -3.12801 D17 -0.01042 -0.00000 0.00000 0.00001 0.00001 -0.01041 D18 0.02878 0.00000 0.00000 0.00000 0.00000 0.02878 D19 3.10465 -0.00000 0.00000 -0.00002 -0.00002 3.10463 D20 -3.08856 0.00000 0.00000 -0.00001 -0.00001 -3.08857 D21 -0.01269 -0.00000 0.00000 -0.00003 -0.00003 -0.01272 D22 -0.04321 -0.00000 0.00000 -0.00000 -0.00000 -0.04321 D23 3.10814 -0.00000 0.00000 -0.00001 -0.00001 3.10814 D24 -3.12237 0.00000 0.00000 0.00002 0.00002 -3.12236 D25 0.02898 0.00000 0.00000 0.00001 0.00001 0.02900 D26 0.55125 0.00000 0.00000 0.00023 0.00023 0.55148 D27 -2.56178 0.00000 0.00000 0.00022 0.00022 -2.56156 D28 -2.65702 0.00000 0.00000 0.00021 0.00021 -2.65681 D29 0.51314 0.00000 0.00000 0.00020 0.00020 0.51334 D30 0.02585 0.00000 0.00000 0.00000 0.00000 0.02585 D31 -3.12672 0.00000 0.00000 0.00000 0.00000 -3.12671 D32 -3.12546 0.00000 0.00000 0.00001 0.00001 -3.12545 D33 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D34 0.14420 0.00000 0.00000 0.00002 0.00002 0.14421 D35 -3.01288 0.00000 0.00000 -0.00001 -0.00001 -3.01289 D36 -3.02627 0.00000 0.00000 0.00003 0.00003 -3.02624 D37 0.09984 0.00000 0.00000 0.00000 0.00000 0.09984 D38 -2.63182 -0.00000 0.00000 -0.00030 -0.00030 -2.63212 D39 0.58810 -0.00000 0.00000 -0.00032 -0.00032 0.58778 D40 0.52500 -0.00000 0.00000 -0.00028 -0.00028 0.52472 D41 -2.53827 -0.00000 0.00000 -0.00030 -0.00030 -2.53857 D42 -3.10306 -0.00000 0.00000 -0.00000 -0.00000 -3.10306 D43 0.04639 -0.00000 0.00000 -0.00001 -0.00001 0.04639 D44 -0.03575 -0.00000 0.00000 0.00002 0.00002 -0.03574 D45 3.11370 0.00000 0.00000 0.00001 0.00001 3.11371 D46 3.08810 0.00000 0.00000 0.00004 0.00004 3.08814 D47 -0.03369 0.00000 0.00000 0.00005 0.00005 -0.03365 D48 0.02440 0.00000 0.00000 0.00002 0.00002 0.02442 D49 -3.09740 0.00000 0.00000 0.00003 0.00003 -3.09737 D50 0.02041 -0.00000 0.00000 -0.00004 -0.00004 0.02037 D51 -3.12582 0.00000 0.00000 -0.00001 -0.00001 -3.12583 D52 -3.12904 -0.00000 0.00000 -0.00003 -0.00003 -3.12907 D53 0.00792 -0.00000 0.00000 -0.00001 -0.00001 0.00791 D54 0.00707 0.00000 0.00000 0.00002 0.00002 0.00710 D55 3.13726 0.00000 0.00000 0.00002 0.00002 3.13728 D56 -3.12993 0.00000 0.00000 -0.00000 -0.00000 -3.12993 D57 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D58 -0.01803 -0.00000 0.00000 0.00001 0.00001 -0.01802 D59 3.11463 -0.00000 0.00000 -0.00001 -0.00001 3.11462 D60 3.13497 0.00000 0.00000 0.00001 0.00001 3.13498 D61 -0.01556 -0.00000 0.00000 -0.00001 -0.00001 -0.01557 D62 0.00071 -0.00000 0.00000 -0.00055 -0.00055 0.00016 D63 -3.14139 -0.00000 0.00000 -0.00055 -0.00055 3.14125 D64 3.13114 -0.00000 0.00000 -0.00055 -0.00055 3.13059 D65 -0.01096 -0.00000 0.00000 -0.00054 -0.00054 -0.01151 D66 0.00174 -0.00000 0.00000 -0.00003 -0.00003 0.00171 D67 3.12369 -0.00000 0.00000 -0.00004 -0.00004 3.12364 D68 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D69 -0.00888 -0.00000 0.00000 -0.00002 -0.00002 -0.00890 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-3.915301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4295 -DE/DX = 0.0 ! ! R2 R(1,30) 1.087 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4012 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3957 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3811 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4062 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0821 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3999 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4666 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3476 -DE/DX = 0.0 ! ! R18 R(11,27) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4669 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0863 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4063 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4064 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3831 -DE/DX = 0.0 ! ! R24 R(14,25) 1.0831 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3917 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0801 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3936 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4558 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3819 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0801 -DE/DX = 0.0 ! ! R31 R(18,19) 1.081 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2319 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7588 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0664 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.0631 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5497 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.558 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.7603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4814 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9522 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.649 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.394 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4127 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.8204 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.7639 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2928 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.8119 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.881 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.3255 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.7022 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.8678 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.0869 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2389 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.6719 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4431 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1949 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3589 -DE/DX = 0.0 ! ! A26 A(6,11,12) 131.4791 -DE/DX = 0.0 ! ! A27 A(6,11,27) 113.5703 -DE/DX = 0.0 ! ! A28 A(12,11,27) 114.9328 -DE/DX = 0.0 ! ! A29 A(11,12,13) 130.8634 -DE/DX = 0.0 ! ! A30 A(11,12,26) 115.6373 -DE/DX = 0.0 ! ! A31 A(13,12,26) 113.4942 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.6418 -DE/DX = 0.0 ! ! A33 A(12,13,18) 123.1589 -DE/DX = 0.0 ! ! A34 A(14,13,18) 118.0529 -DE/DX = 0.0 ! ! A35 A(13,14,15) 121.4643 -DE/DX = 0.0 ! ! A36 A(13,14,25) 119.3213 -DE/DX = 0.0 ! ! A37 A(15,14,25) 119.2129 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.7953 -DE/DX = 0.0 ! ! A39 A(14,15,24) 121.1027 -DE/DX = 0.0 ! ! A40 A(16,15,24) 120.1015 -DE/DX = 0.0 ! ! A41 A(15,16,17) 121.3794 -DE/DX = 0.0 ! ! A42 A(15,16,21) 119.3152 -DE/DX = 0.0 ! ! A43 A(17,16,21) 119.3023 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.1096 -DE/DX = 0.0 ! ! A45 A(16,17,20) 119.9384 -DE/DX = 0.0 ! ! A46 A(18,17,20) 120.95 -DE/DX = 0.0 ! ! A47 A(13,18,17) 121.1673 -DE/DX = 0.0 ! ! A48 A(13,18,19) 119.7909 -DE/DX = 0.0 ! ! A49 A(17,18,19) 119.0323 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.4111 -DE/DX = 0.0 ! ! A51 A(16,21,23) 118.3885 -DE/DX = 0.0 ! ! A52 A(22,21,23) 123.2004 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.7277 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.5022 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 60.9495 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.4841 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.2874 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.5595 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -1.0617 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.199 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 178.1798 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.5731 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.2137 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.4021 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.9573 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.145 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 178.7696 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.2216 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -0.597 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.6488 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.8831 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -176.9613 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) -0.727 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -2.476 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 178.0836 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.8989 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 1.6607 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 31.5842 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) -146.7792 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -152.2361 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 29.4005 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 1.4811 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.1476 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.0754 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.2959 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 8.262 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) -172.6255 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) -173.3923 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 5.7202 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -150.7919 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 33.6956 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 30.0804 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) -145.432 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.792 -DE/DX = 0.0 ! ! D43 D(12,13,14,25) 2.6582 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) -2.0484 -DE/DX = 0.0 ! ! D45 D(18,13,14,25) 178.4017 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 176.9351 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) -1.9306 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) 1.3978 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) -177.4679 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 1.1692 -DE/DX = 0.0 ! ! D51 D(13,14,15,24) -179.0965 -DE/DX = 0.0 ! ! D52 D(25,14,15,16) -179.2805 -DE/DX = 0.0 ! ! D53 D(25,14,15,24) 0.4538 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.4053 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) 179.7516 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) -179.3318 -DE/DX = 0.0 ! ! D57 D(24,15,16,21) 0.0145 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -1.033 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 178.455 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 179.6206 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.8914 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) 0.0409 -DE/DX = 0.0 ! ! D63 D(15,16,21,23) 180.0118 -DE/DX = 0.0 ! ! D64 D(17,16,21,22) 179.401 -DE/DX = 0.0 ! ! D65 D(17,16,21,23) -0.6282 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.1 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 178.9741 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) -179.3827 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) -0.5086 -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 0.377544D+01 0.959621D+01 0.320095D+02 x 0.112123D+01 0.284988D+01 0.950618D+01 y 0.189930D+01 0.482755D+01 0.161030D+02 z -0.306422D+01 -0.778847D+01 -0.259795D+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 0.331317D+03 0.490961D+02 0.546268D+02 aniso 0.275108D+03 0.407668D+02 0.453592D+02 xx 0.284474D+03 0.421547D+02 0.469035D+02 yx 0.445444D+02 0.660080D+01 0.734438D+01 yy 0.252594D+03 0.374306D+02 0.416471D+02 zx 0.319998D+02 0.474189D+01 0.527606D+01 zy -0.100701D+03 -0.149223D+02 -0.166033D+02 zz 0.456883D+03 0.677031D+02 0.753299D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00268217 -0.00277123 0.06772776 8 0.78432339 -1.33145003 -2.14872140 6 3.29321086 -1.76713830 -2.48993106 6 3.95073796 -3.09539691 -4.68409065 6 6.45259179 -3.61819670 -5.21222973 6 8.39916244 -2.84579231 -3.57646893 6 7.69425895 -1.58550139 -1.36000947 6 5.18701152 -1.01637115 -0.81472119 1 4.73922669 -0.01729179 0.90892252 1 9.14370481 -1.01624509 -0.02816619 6 11.07814934 -3.41961049 -3.99520597 6 12.42560419 -3.71350950 -6.13604851 6 11.74202394 -3.26658281 -8.78498091 6 12.91660252 -4.72879159 -10.66784464 6 12.41848629 -4.34228215 -13.20435611 6 10.74953734 -2.42894696 -13.89043582 6 9.59622375 -0.90144837 -12.08160203 6 10.09477717 -1.32796456 -9.55396103 1 9.22368083 -0.12154260 -8.15431504 1 8.34448755 0.60134456 -12.66566492 7 10.21773565 -1.99673888 -16.55469515 8 11.27043070 -3.35142964 -18.12828343 8 8.73593501 -0.29453075 -17.12560535 1 13.30613698 -5.48987323 -14.63997399 1 14.23049686 -6.19979453 -10.12063913 1 14.35537715 -4.36826834 -5.88811628 1 12.14010034 -3.69685927 -2.25855999 1 6.90224399 -4.68010886 -6.90082656 1 2.46243507 -3.71867164 -5.94353127 1 -2.04832796 0.13365171 -0.06045820 1 0.51483246 -1.03860531 1.77682930 1 0.81401128 1.89229698 0.12594406 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.377544D+01 0.959621D+01 0.320095D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.377544D+01 0.959621D+01 0.320095D+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 0.331317D+03 0.490961D+02 0.546268D+02 aniso 0.275108D+03 0.407668D+02 0.453592D+02 xx 0.315488D+03 0.467505D+02 0.520169D+02 yx -0.577590D+02 -0.855901D+01 -0.952318D+01 yy 0.208371D+03 0.308774D+02 0.343557D+02 zx -0.636770D+02 -0.943595D+01 -0.104989D+02 zy 0.229086D+02 0.339471D+01 0.377712D+01 zz 0.470092D+03 0.696605D+02 0.775078D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\30- Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C15H13O3N cis-Knoevenagel 1 Cs\\0,1\C,0.0091725731,0. 0194086167,-0.028772199\O,-0.0009472244,-0.0000976415,1.4005635149\C,1 .1894272349,-0.0020721978,2.0573793922\C,1.1176473298,-0.01018551,3.45 66819104\C,2.2713024953,-0.0219582502,4.2158669376\C,3.5420106844,-0.0 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IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 6 hours 53 minutes 21.3 seconds. Elapsed time: 0 days 6 hours 54 minutes 42.8 seconds. File lengths (MBytes): RWF= 1015 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 07:58:34 2025.