Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384978/Gau-71330.inp" -scrdir="/scratch/webmo-1704971/384978/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 71331. 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 11-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C14H12O3N2 cis imine p-a o-n C1 ------------------------------- 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 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 N 14 B22 15 A21 16 D20 0 O 23 B23 14 A22 15 D21 0 O 23 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 5 B26 6 A25 7 D24 0 H 4 B27 5 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.4208 B2 1.36073 B3 1.39695 B4 1.37749 B5 1.40356 B6 1.39271 B7 1.39213 B8 1.07902 B9 1.0814 B10 1.4026 B11 1.27333 B12 1.47339 B13 1.40281 B14 1.38896 B15 1.38077 B16 1.39137 B17 1.40054 B18 1.07974 B19 1.0816 B20 1.08083 B21 1.07896 B22 1.4725 B23 1.22346 B24 1.22595 B25 1.08631 B26 1.0812 B27 1.08135 B28 1.08576 B29 1.0922 B30 1.09219 A1 118.56873 A2 115.83138 A3 120.48688 A4 120.72667 A5 118.12354 A6 119.49674 A7 121.13181 A8 120.06274 A9 128. A10 120.98092 A11 128. A12 124.34411 A13 122.31083 A14 119.67267 A15 119.45732 A16 116.35624 A17 117.30824 A18 119.61956 A19 119.88071 A20 121.4508 A21 115.90057 A22 117.06226 A23 117.59166 A24 109.78601 A25 120.21625 A26 120.9323 A27 105.90998 A28 111.24416 A29 111.23425 D1 -179.01671 D2 -179.71946 D3 -0.25081 D4 -1.62581 D5 1.22036 D6 179.02592 D7 179.0668 D8 -179.51149 D9 30. D10 0. D11 -154.17411 D12 -175.0632 D13 -1.5693 D14 0.9295 D15 0.86971 D16 -178.95789 D17 179.54159 D18 -178.99045 D19 179.97969 D20 176.83881 D21 24.99665 D22 -141.44268 D23 27.31226 D24 176.27899 D25 178.92545 D26 -179.94574 D27 -61.20206 D28 61.30673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4208 estimate D2E/DX2 ! ! R2 R(1,29) 1.0858 estimate D2E/DX2 ! ! R3 R(1,30) 1.0922 estimate D2E/DX2 ! ! R4 R(1,31) 1.0922 estimate D2E/DX2 ! ! R5 R(2,3) 1.3607 estimate D2E/DX2 ! ! R6 R(3,4) 1.397 estimate D2E/DX2 ! ! R7 R(3,8) 1.3921 estimate D2E/DX2 ! ! R8 R(4,5) 1.3775 estimate D2E/DX2 ! ! R9 R(4,28) 1.0814 estimate D2E/DX2 ! ! R10 R(5,6) 1.4036 estimate D2E/DX2 ! ! R11 R(5,27) 1.0812 estimate D2E/DX2 ! ! R12 R(6,7) 1.3927 estimate D2E/DX2 ! ! R13 R(6,11) 1.4026 estimate D2E/DX2 ! ! R14 R(7,8) 1.3874 estimate D2E/DX2 ! ! R15 R(7,10) 1.0814 estimate D2E/DX2 ! ! R16 R(8,9) 1.079 estimate D2E/DX2 ! ! R17 R(11,12) 1.2733 estimate D2E/DX2 ! ! R18 R(12,13) 1.4734 estimate D2E/DX2 ! ! R19 R(12,26) 1.0863 estimate D2E/DX2 ! ! R20 R(13,14) 1.4028 estimate D2E/DX2 ! ! R21 R(13,18) 1.4005 estimate D2E/DX2 ! ! R22 R(14,15) 1.389 estimate D2E/DX2 ! ! R23 R(14,23) 1.4725 estimate D2E/DX2 ! ! R24 R(15,16) 1.3808 estimate D2E/DX2 ! ! R25 R(15,22) 1.079 estimate D2E/DX2 ! ! R26 R(16,17) 1.3914 estimate D2E/DX2 ! ! R27 R(16,21) 1.0808 estimate D2E/DX2 ! ! R28 R(17,18) 1.3807 estimate D2E/DX2 ! ! R29 R(17,20) 1.0816 estimate D2E/DX2 ! ! R30 R(18,19) 1.0797 estimate D2E/DX2 ! ! R31 R(23,24) 1.2235 estimate D2E/DX2 ! ! R32 R(23,25) 1.226 estimate D2E/DX2 ! ! A1 A(2,1,29) 105.91 estimate D2E/DX2 ! ! A2 A(2,1,30) 111.2442 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.2342 estimate D2E/DX2 ! ! A4 A(29,1,30) 109.3729 estimate D2E/DX2 ! ! A5 A(29,1,31) 109.3806 estimate D2E/DX2 ! ! A6 A(30,1,31) 109.613 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5687 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.8314 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.6645 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.4967 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4869 estimate D2E/DX2 ! ! A12 A(3,4,28) 118.5758 estimate D2E/DX2 ! ! A13 A(5,4,28) 120.9323 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.7267 estimate D2E/DX2 ! ! A15 A(4,5,27) 119.0245 estimate D2E/DX2 ! ! A16 A(6,5,27) 120.2163 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.1235 estimate D2E/DX2 ! ! A18 A(5,6,11) 128.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 113.8468 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.557 estimate D2E/DX2 ! ! A21 A(6,7,10) 118.3764 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0627 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.5606 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.1318 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.304 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.9809 estimate D2E/DX2 ! ! A27 A(11,12,13) 128.0 estimate D2E/DX2 ! ! A28 A(11,12,26) 122.1971 estimate D2E/DX2 ! ! A29 A(13,12,26) 109.786 estimate D2E/DX2 ! ! A30 A(12,13,14) 124.3441 estimate D2E/DX2 ! ! A31 A(12,13,18) 119.1773 estimate D2E/DX2 ! ! A32 A(14,13,18) 116.3562 estimate D2E/DX2 ! ! A33 A(13,14,15) 122.3108 estimate D2E/DX2 ! ! A34 A(13,14,23) 121.7688 estimate D2E/DX2 ! ! A35 A(15,14,23) 115.9006 estimate D2E/DX2 ! ! A36 A(14,15,16) 119.6727 estimate D2E/DX2 ! ! A37 A(14,15,22) 118.8699 estimate D2E/DX2 ! ! A38 A(16,15,22) 121.4508 estimate D2E/DX2 ! ! A39 A(15,16,17) 119.4573 estimate D2E/DX2 ! ! A40 A(15,16,21) 119.8807 estimate D2E/DX2 ! ! A41 A(17,16,21) 120.6619 estimate D2E/DX2 ! ! A42 A(16,17,18) 120.3587 estimate D2E/DX2 ! ! A43 A(16,17,20) 120.0191 estimate D2E/DX2 ! ! A44 A(18,17,20) 119.6196 estimate D2E/DX2 ! ! A45 A(13,18,17) 121.8243 estimate D2E/DX2 ! ! A46 A(13,18,19) 117.3082 estimate D2E/DX2 ! ! A47 A(17,18,19) 120.8647 estimate D2E/DX2 ! ! A48 A(14,23,24) 117.0623 estimate D2E/DX2 ! ! A49 A(14,23,25) 117.5917 estimate D2E/DX2 ! ! A50 A(24,23,25) 123.8149 estimate D2E/DX2 ! ! D1 D(29,1,2,3) -179.9457 estimate D2E/DX2 ! ! D2 D(30,1,2,3) -61.2021 estimate D2E/DX2 ! ! D3 D(31,1,2,3) 61.3067 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -179.0167 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -0.0112 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.7195 estimate D2E/DX2 ! ! D7 D(2,3,4,28) 1.0851 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 1.2204 estimate D2E/DX2 ! ! D9 D(8,3,4,28) -177.9751 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.2471 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0544 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.2755 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.0259 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.2508 estimate D2E/DX2 ! ! D15 D(3,4,5,27) -178.1803 estimate D2E/DX2 ! ! D16 D(28,4,5,6) 178.9255 estimate D2E/DX2 ! ! D17 D(28,4,5,27) 0.996 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -1.6258 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.5115 estimate D2E/DX2 ! ! D20 D(27,5,6,7) 176.279 estimate D2E/DX2 ! ! D21 D(27,5,6,11) -1.6067 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 2.5973 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -178.125 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.2242 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0535 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 30.0 estimate D2E/DX2 ! ! D27 D(7,6,11,12) -147.9613 estimate D2E/DX2 ! ! D28 D(6,7,8,3) -1.6674 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 179.0182 estimate D2E/DX2 ! ! D30 D(10,7,8,3) 179.0668 estimate D2E/DX2 ! ! D31 D(10,7,8,9) -0.2475 estimate D2E/DX2 ! ! D32 D(6,11,12,13) 0.0 estimate D2E/DX2 ! ! D33 D(6,11,12,26) 178.3472 estimate D2E/DX2 ! ! D34 D(11,12,13,14) -154.1741 estimate D2E/DX2 ! ! D35 D(11,12,13,18) 30.0 estimate D2E/DX2 ! ! D36 D(26,12,13,14) 27.3123 estimate D2E/DX2 ! ! D37 D(26,12,13,18) -148.5136 estimate D2E/DX2 ! ! D38 D(12,13,14,15) -175.0632 estimate D2E/DX2 ! ! D39 D(12,13,14,23) 6.6212 estimate D2E/DX2 ! ! D40 D(18,13,14,15) 0.8697 estimate D2E/DX2 ! ! D41 D(18,13,14,23) -177.4459 estimate D2E/DX2 ! ! D42 D(12,13,18,17) 176.5967 estimate D2E/DX2 ! ! D43 D(12,13,18,19) -2.8036 estimate D2E/DX2 ! ! D44 D(14,13,18,17) 0.4424 estimate D2E/DX2 ! ! D45 D(14,13,18,19) -178.9579 estimate D2E/DX2 ! ! D46 D(13,14,15,16) -1.5693 estimate D2E/DX2 ! ! D47 D(13,14,15,22) 179.356 estimate D2E/DX2 ! ! D48 D(23,14,15,16) 176.8388 estimate D2E/DX2 ! ! D49 D(23,14,15,22) -2.2359 estimate D2E/DX2 ! ! D50 D(13,14,23,24) -156.5858 estimate D2E/DX2 ! ! D51 D(13,14,23,25) 36.9748 estimate D2E/DX2 ! ! D52 D(15,14,23,24) 24.9966 estimate D2E/DX2 ! ! D53 D(15,14,23,25) -141.4427 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 0.9295 estimate D2E/DX2 ! ! D55 D(14,15,16,21) -178.9905 estimate D2E/DX2 ! ! D56 D(22,15,16,17) 179.9797 estimate D2E/DX2 ! ! D57 D(22,15,16,21) 0.0597 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 0.345 estimate D2E/DX2 ! ! D59 D(15,16,17,20) 179.7499 estimate D2E/DX2 ! ! D60 D(21,16,17,18) -179.7357 estimate D2E/DX2 ! ! D61 D(21,16,17,20) -0.3308 estimate D2E/DX2 ! ! D62 D(16,17,18,13) -1.0512 estimate D2E/DX2 ! ! D63 D(16,17,18,19) 178.328 estimate D2E/DX2 ! ! D64 D(20,17,18,13) 179.5416 estimate D2E/DX2 ! ! D65 D(20,17,18,19) -1.0792 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= 157 maximum allowed number of steps= 186. 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 1.420797 3 6 0 1.195051 0.000000 2.071514 4 6 0 1.128424 -0.021577 3.466710 5 6 0 2.280686 -0.017685 4.221533 6 6 0 3.541583 0.002694 3.605343 7 6 0 3.592562 -0.016059 2.213696 8 6 0 2.438007 -0.000225 1.444557 9 1 0 2.520133 0.000459 0.368668 10 1 0 4.562157 -0.031599 1.735085 11 7 0 4.802777 -0.000095 4.219073 12 6 0 4.982308 -0.566016 5.345516 13 6 0 3.990773 -1.276301 6.172101 14 6 0 4.079459 -1.421313 7.564572 15 6 0 3.174087 -2.184374 8.290699 16 6 0 2.125341 -2.803449 7.640009 17 6 0 2.001339 -2.669691 6.260649 18 6 0 2.922442 -1.930321 5.545645 19 1 0 2.849358 -1.843238 4.471906 20 1 0 1.185631 -3.154087 5.741184 21 1 0 1.409522 -3.384586 8.203999 22 1 0 3.300855 -2.266406 9.359043 23 7 0 5.122218 -0.740249 8.350100 24 8 0 5.414168 -1.231517 9.431889 25 8 0 5.445146 0.390956 8.005053 26 1 0 5.955815 -0.602894 5.826132 27 1 0 2.202232 -0.064727 5.298852 28 1 0 0.155559 -0.054648 3.937625 29 1 0 -1.044166 0.000989 -0.297635 30 1 0 0.490384 0.892082 -0.395752 31 1 0 0.488780 -0.893024 -0.395570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420797 0.000000 3 C 2.391509 1.360727 0.000000 4 C 3.645804 2.336571 1.396953 0.000000 5 C 4.798248 3.611920 2.408630 1.377491 0.000000 6 C 5.053842 4.161137 2.803365 2.417260 1.403555 7 C 4.219859 3.679055 2.401777 2.764425 2.398422 8 C 2.833835 2.438123 1.392126 2.409266 2.781483 9 H 2.546956 2.730942 2.157667 3.396351 3.860341 10 H 4.881065 4.573079 3.384019 3.845666 3.374570 11 N 6.392749 5.558508 4.198535 3.750651 2.522154 12 C 7.329278 6.367668 5.038133 4.321892 2.977040 13 C 7.459895 6.334832 5.124434 4.133583 2.883267 14 C 8.711192 7.510532 6.365032 5.240262 4.047427 15 C 9.142320 7.876666 6.882321 5.668624 4.695830 16 C 8.411073 7.145278 6.303405 5.113617 4.412550 17 C 7.094246 5.878501 5.032514 3.947224 3.356958 18 C 6.559038 5.411208 4.333544 3.344215 2.413152 19 H 5.613761 4.563512 3.449079 2.700089 1.928398 20 H 6.656965 5.479026 4.838888 3.871579 3.653150 21 H 8.985976 7.710642 7.007766 5.816421 5.287247 22 H 10.179584 8.890894 7.917013 6.669206 5.700132 23 N 9.823912 8.648718 7.442530 6.349360 5.063741 24 O 10.944879 9.747177 8.572789 7.444120 6.199993 25 O 9.689342 8.553064 7.309107 6.277009 4.949326 26 H 8.353384 7.432509 6.093071 5.404489 4.052627 27 H 5.738628 4.460194 3.381467 2.124069 1.081196 28 H 3.941075 2.522223 2.136797 1.081352 2.144326 29 H 1.085758 2.010794 3.259902 4.346372 5.610514 30 H 1.092203 2.082339 2.716572 4.020010 5.035094 31 H 1.092188 2.082208 2.717134 4.010707 5.029392 6 7 8 9 10 6 C 0.000000 7 C 1.392707 0.000000 8 C 2.426291 1.387380 0.000000 9 H 3.394030 2.134129 1.079020 0.000000 10 H 2.130871 1.081399 2.144156 2.457232 0.000000 11 N 1.402598 2.342308 3.645555 4.476168 2.495813 12 C 2.329661 3.470179 4.691596 5.581418 3.673873 13 C 2.902730 4.173218 5.137034 6.121498 4.643583 14 C 4.241768 5.553709 6.493723 7.498932 6.012256 15 C 5.183713 6.465808 7.223710 8.243769 7.038270 16 C 5.114559 6.274325 6.807309 7.803215 6.963429 17 C 4.069968 5.094269 5.523718 6.489552 5.830784 18 C 2.807962 3.900684 4.558384 5.539933 4.562255 19 H 2.153502 2.998407 3.568018 4.510452 3.702148 20 H 4.480803 5.299406 5.475061 6.371498 6.099154 21 H 6.096473 7.210850 7.629006 8.607229 7.939047 22 H 6.189655 7.497009 8.277631 9.304572 8.044251 23 N 5.055995 6.365512 7.445747 8.427500 6.676397 24 O 6.243275 7.543069 8.612264 9.593497 7.836231 25 O 4.809547 6.094058 7.227449 8.186732 6.345922 26 H 3.335739 4.356493 5.651228 6.477026 4.359509 27 H 2.160181 3.384313 3.862038 4.940853 4.274433 28 H 3.402773 3.845310 3.380520 4.281554 4.926441 29 H 6.021822 5.273170 3.893682 3.626042 5.963545 30 H 5.109755 4.154208 2.824214 2.345039 4.687535 31 H 5.111676 4.148591 2.825357 2.347076 4.676980 11 12 13 14 15 11 N 0.000000 12 C 1.273331 0.000000 13 C 2.470298 1.473394 0.000000 14 C 3.706132 2.543792 1.402808 0.000000 15 C 4.899168 3.816131 2.445411 1.388964 0.000000 16 C 5.170132 4.293375 2.822548 2.394696 1.380768 17 C 4.375252 3.761529 2.430478 2.752680 2.394154 18 C 3.003535 2.478796 1.400543 2.381983 2.768247 19 H 2.697581 2.635141 2.124831 3.354959 3.847727 20 H 5.034703 4.611879 3.403027 3.834252 3.375548 21 H 6.232864 5.374018 3.903375 3.375185 2.135817 22 H 5.814743 4.671939 3.407771 2.130853 1.078962 23 N 4.208950 3.012882 2.512210 1.472497 2.425745 24 O 5.391072 4.162672 3.557286 2.303116 2.688534 25 O 3.859949 2.864114 2.873093 2.311589 3.445523 26 H 2.067729 1.086309 2.105840 2.685646 4.038958 27 H 2.816547 2.825295 2.330097 3.240030 3.793224 28 H 4.656053 5.053827 4.603715 5.515389 5.709335 29 H 7.388328 8.275569 8.296961 9.491511 9.814731 30 H 6.378818 7.434083 7.751857 9.033273 9.597983 31 H 6.379876 7.297863 7.452862 8.748482 9.183122 16 17 18 19 20 16 C 0.000000 17 C 1.391367 0.000000 18 C 2.405013 1.380699 0.000000 19 H 3.388670 2.145172 1.079740 0.000000 20 H 2.147449 1.081602 2.133624 2.469287 0.000000 21 H 1.080834 2.153586 3.386837 4.286887 2.483689 22 H 2.150658 3.383996 3.846838 4.926158 4.283814 23 N 3.707060 4.222373 3.757692 4.628484 5.303751 24 O 4.061796 4.875707 4.669039 5.617284 5.932799 25 O 4.621536 4.926491 4.219129 4.920657 5.986310 26 H 4.775471 4.483117 3.322963 3.608663 5.410218 27 H 3.603821 2.784106 2.014956 2.065360 3.282267 28 H 5.014340 3.954971 3.709383 3.277357 3.731005 29 H 8.995379 7.708354 7.321739 6.427226 7.168949 30 H 8.994637 7.699148 7.012921 6.061422 7.383552 31 H 8.420130 7.053342 6.503594 5.492501 6.577063 21 22 23 24 25 21 H 0.000000 22 H 2.482257 0.000000 23 N 4.560480 2.581566 0.000000 24 O 4.709630 2.354229 1.223457 0.000000 25 O 5.529970 3.673261 1.225955 2.160842 0.000000 26 H 5.836167 4.722028 2.661610 3.700005 2.448718 27 H 4.482157 4.747580 4.277004 5.362828 4.248255 28 H 5.555435 6.646544 6.678899 7.695774 6.687471 29 H 9.474201 10.829207 10.646926 11.742776 10.545041 30 H 9.648337 10.631596 10.030370 11.195350 9.765978 31 H 9.000457 10.244337 9.898426 10.997863 9.837919 26 27 28 29 30 26 H 0.000000 27 H 3.828451 0.000000 28 H 6.124541 2.458030 0.000000 29 H 9.320136 6.470246 4.402257 0.000000 30 H 8.415327 6.022825 4.448209 1.777222 0.000000 31 H 8.287474 6.004035 4.426115 1.777294 1.785107 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.840931 0.516508 0.084473 2 8 0 4.587798 0.935409 0.606816 3 6 0 3.486061 0.184055 0.336223 4 6 0 2.281388 0.659617 0.859748 5 6 0 1.107368 -0.029368 0.648898 6 6 0 1.097301 -1.217198 -0.098714 7 6 0 2.299126 -1.657640 -0.647585 8 6 0 3.490028 -0.981692 -0.424720 9 1 0 4.402796 -1.364089 -0.854732 10 1 0 2.290469 -2.555646 -1.250026 11 7 0 -0.001484 -2.030160 -0.413428 12 6 0 -1.167321 -1.534912 -0.543535 13 6 0 -1.575198 -0.126033 -0.403585 14 6 0 -2.866356 0.292631 -0.049320 15 6 0 -3.232361 1.632313 -0.026671 16 6 0 -2.297032 2.601663 -0.330051 17 6 0 -1.003690 2.220800 -0.673729 18 6 0 -0.658338 0.884742 -0.718577 19 1 0 0.335286 0.578941 -1.010188 20 1 0 -0.264886 2.972367 -0.916992 21 1 0 -2.573846 3.645942 -0.297545 22 1 0 -4.244107 1.891431 0.244228 23 7 0 -3.907777 -0.665629 0.357411 24 8 0 -5.071608 -0.312486 0.224616 25 8 0 -3.560121 -1.631552 1.027553 26 1 0 -2.027244 -2.141697 -0.812626 27 1 0 0.184097 0.375525 1.039562 28 1 0 2.290286 1.584119 1.420585 29 1 0 6.564775 1.252342 0.421322 30 1 0 6.120042 -0.467730 0.466939 31 1 0 5.827146 0.495125 -1.007418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9594476 0.1926288 0.1688236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1345.8798360000 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.04D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.25D-07 NBFU= 583 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -875.976182487 A.U. after 18 cycles NFock= 18 Conv=0.86D-08 -V/T= 2.0034 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17060 -19.17022 -19.16911 -14.56372 -14.32763 Alpha occ. eigenvalues -- -10.25465 -10.24815 -10.23610 -10.23100 -10.22156 Alpha occ. eigenvalues -- -10.20945 -10.20911 -10.20753 -10.20507 -10.20254 Alpha occ. eigenvalues -- -10.18875 -10.18414 -10.18335 -10.18308 -1.24738 Alpha occ. eigenvalues -- -1.08514 -1.07173 -0.95877 -0.90739 -0.86750 Alpha occ. eigenvalues -- -0.82540 -0.80199 -0.77413 -0.76880 -0.72612 Alpha occ. eigenvalues -- -0.71405 -0.66944 -0.64721 -0.62680 -0.61216 Alpha occ. eigenvalues -- -0.59174 -0.57203 -0.55375 -0.55004 -0.53304 Alpha occ. eigenvalues -- -0.53185 -0.51399 -0.49795 -0.49263 -0.48714 Alpha occ. eigenvalues -- -0.47717 -0.47199 -0.45586 -0.44256 -0.43652 Alpha occ. eigenvalues -- -0.41815 -0.40929 -0.40800 -0.40456 -0.38766 Alpha occ. eigenvalues -- -0.38112 -0.36887 -0.34723 -0.33627 -0.32919 Alpha occ. eigenvalues -- -0.32105 -0.31710 -0.29097 -0.28687 -0.27689 Alpha occ. eigenvalues -- -0.26394 -0.22188 Alpha virt. eigenvalues -- -0.10965 -0.08120 -0.04141 -0.01835 -0.01042 Alpha virt. eigenvalues -- -0.00778 -0.00117 0.01063 0.01554 0.02042 Alpha virt. eigenvalues -- 0.02257 0.02872 0.03084 0.03936 0.04279 Alpha virt. eigenvalues -- 0.04805 0.04920 0.05368 0.06042 0.06548 Alpha virt. eigenvalues -- 0.07602 0.08164 0.08458 0.09007 0.09527 Alpha virt. eigenvalues -- 0.09787 0.09849 0.10460 0.10883 0.11462 Alpha virt. eigenvalues -- 0.11704 0.12761 0.13076 0.13310 0.13353 Alpha virt. eigenvalues -- 0.13739 0.13860 0.14320 0.14430 0.15188 Alpha virt. eigenvalues -- 0.15254 0.15583 0.16399 0.16481 0.16951 Alpha virt. eigenvalues -- 0.17277 0.17527 0.17677 0.17973 0.18365 Alpha virt. eigenvalues -- 0.18816 0.19055 0.19150 0.19777 0.20105 Alpha virt. eigenvalues -- 0.20431 0.20672 0.20977 0.21274 0.21400 Alpha virt. eigenvalues -- 0.21682 0.22114 0.22306 0.22448 0.22852 Alpha virt. eigenvalues -- 0.23454 0.23796 0.24171 0.24644 0.25110 Alpha virt. eigenvalues -- 0.25397 0.25764 0.26232 0.26488 0.26766 Alpha virt. eigenvalues -- 0.27122 0.27337 0.27778 0.28196 0.28337 Alpha virt. eigenvalues -- 0.28839 0.29115 0.29364 0.29868 0.30301 Alpha virt. eigenvalues -- 0.30553 0.31088 0.31398 0.32219 0.32382 Alpha virt. eigenvalues -- 0.32547 0.32949 0.33665 0.33686 0.34045 Alpha virt. eigenvalues -- 0.35139 0.35433 0.36407 0.36671 0.37621 Alpha virt. eigenvalues -- 0.38292 0.38518 0.40285 0.40576 0.40866 Alpha virt. eigenvalues -- 0.42013 0.42476 0.43021 0.43786 0.44211 Alpha virt. eigenvalues -- 0.45949 0.47282 0.47519 0.48685 0.49318 Alpha virt. eigenvalues -- 0.50009 0.50462 0.51052 0.51638 0.52144 Alpha virt. eigenvalues -- 0.52584 0.53152 0.53429 0.53925 0.54971 Alpha virt. eigenvalues -- 0.55321 0.56149 0.57018 0.57358 0.58317 Alpha virt. eigenvalues -- 0.58632 0.59170 0.60250 0.60644 0.61103 Alpha virt. eigenvalues -- 0.61303 0.62126 0.62768 0.63220 0.63731 Alpha virt. eigenvalues -- 0.64286 0.64932 0.65611 0.65947 0.66134 Alpha virt. eigenvalues -- 0.66704 0.67300 0.67914 0.68049 0.68727 Alpha virt. eigenvalues -- 0.69290 0.70209 0.70709 0.71200 0.72249 Alpha virt. eigenvalues -- 0.72359 0.72876 0.73542 0.73897 0.74604 Alpha virt. eigenvalues -- 0.75201 0.75479 0.75765 0.76780 0.77270 Alpha virt. eigenvalues -- 0.77784 0.78344 0.79147 0.79853 0.80355 Alpha virt. eigenvalues -- 0.80548 0.81169 0.81427 0.82461 0.83009 Alpha virt. eigenvalues -- 0.83092 0.83572 0.84326 0.85209 0.86889 Alpha virt. eigenvalues -- 0.87457 0.88221 0.88375 0.89021 0.89854 Alpha virt. eigenvalues -- 0.90877 0.91544 0.91817 0.92872 0.94256 Alpha virt. eigenvalues -- 0.94572 0.96425 0.96654 0.97920 0.98673 Alpha virt. eigenvalues -- 0.99179 0.99486 1.01278 1.02694 1.03543 Alpha virt. eigenvalues -- 1.03939 1.04895 1.05605 1.07240 1.08265 Alpha virt. eigenvalues -- 1.09245 1.09759 1.10669 1.11254 1.12960 Alpha virt. eigenvalues -- 1.13144 1.14833 1.15437 1.16308 1.17659 Alpha virt. eigenvalues -- 1.17877 1.18396 1.18685 1.19337 1.19865 Alpha virt. eigenvalues -- 1.20509 1.21935 1.22585 1.23075 1.23980 Alpha virt. eigenvalues -- 1.24389 1.25441 1.26814 1.27777 1.29702 Alpha virt. eigenvalues -- 1.30234 1.30901 1.31374 1.33120 1.33564 Alpha virt. eigenvalues -- 1.34229 1.34944 1.36032 1.36762 1.36853 Alpha virt. eigenvalues -- 1.38903 1.39162 1.39491 1.40230 1.41093 Alpha virt. eigenvalues -- 1.42152 1.42750 1.43420 1.43883 1.46914 Alpha virt. eigenvalues -- 1.47464 1.49604 1.50503 1.51384 1.52191 Alpha virt. eigenvalues -- 1.54771 1.55995 1.56678 1.56939 1.58587 Alpha virt. eigenvalues -- 1.59273 1.59905 1.61334 1.62737 1.64013 Alpha virt. eigenvalues -- 1.65545 1.66024 1.67316 1.68050 1.69095 Alpha virt. eigenvalues -- 1.69179 1.70193 1.72380 1.73311 1.74555 Alpha virt. eigenvalues -- 1.76493 1.76931 1.78461 1.80869 1.81689 Alpha virt. eigenvalues -- 1.83888 1.84035 1.84592 1.85732 1.87286 Alpha virt. eigenvalues -- 1.88701 1.89655 1.92253 1.93212 1.94129 Alpha virt. eigenvalues -- 1.97390 1.99118 2.00532 2.00973 2.04737 Alpha virt. eigenvalues -- 2.07534 2.08173 2.12371 2.13763 2.14815 Alpha virt. eigenvalues -- 2.16064 2.16931 2.20520 2.21115 2.23825 Alpha virt. eigenvalues -- 2.25560 2.26885 2.28774 2.29409 2.30746 Alpha virt. eigenvalues -- 2.33295 2.36067 2.38394 2.38720 2.41386 Alpha virt. eigenvalues -- 2.42970 2.48052 2.50121 2.51606 2.54891 Alpha virt. eigenvalues -- 2.56642 2.59656 2.60781 2.61991 2.62218 Alpha virt. eigenvalues -- 2.63233 2.64163 2.65137 2.65811 2.66954 Alpha virt. eigenvalues -- 2.68039 2.68892 2.71072 2.75042 2.75814 Alpha virt. eigenvalues -- 2.76567 2.77569 2.79690 2.81279 2.82267 Alpha virt. eigenvalues -- 2.83625 2.83924 2.85447 2.86469 2.89841 Alpha virt. eigenvalues -- 2.90303 2.91471 2.93659 2.94261 2.96515 Alpha virt. eigenvalues -- 2.97366 2.97826 3.00339 3.02542 3.05658 Alpha virt. eigenvalues -- 3.06214 3.10151 3.10662 3.10969 3.11996 Alpha virt. eigenvalues -- 3.13343 3.15441 3.16495 3.17072 3.17488 Alpha virt. eigenvalues -- 3.19273 3.19622 3.22439 3.23917 3.25405 Alpha virt. eigenvalues -- 3.26701 3.27550 3.29257 3.30071 3.31196 Alpha virt. eigenvalues -- 3.33124 3.33741 3.34602 3.35218 3.36139 Alpha virt. eigenvalues -- 3.36614 3.38339 3.39671 3.41595 3.42283 Alpha virt. eigenvalues -- 3.42930 3.44255 3.45815 3.46540 3.47078 Alpha virt. eigenvalues -- 3.49325 3.49669 3.50736 3.52613 3.53182 Alpha virt. eigenvalues -- 3.53564 3.55696 3.56462 3.56888 3.57537 Alpha virt. eigenvalues -- 3.58492 3.58786 3.60079 3.60953 3.62436 Alpha virt. eigenvalues -- 3.62882 3.63786 3.65040 3.66536 3.68314 Alpha virt. eigenvalues -- 3.69125 3.69464 3.70561 3.71486 3.73730 Alpha virt. eigenvalues -- 3.75151 3.75526 3.78659 3.78806 3.80448 Alpha virt. eigenvalues -- 3.80945 3.82596 3.83187 3.85372 3.86356 Alpha virt. eigenvalues -- 3.87445 3.88798 3.90466 3.93410 3.93928 Alpha virt. eigenvalues -- 3.95325 3.96006 3.97577 3.99278 3.99906 Alpha virt. eigenvalues -- 4.02815 4.03332 4.03866 4.06539 4.12156 Alpha virt. eigenvalues -- 4.14183 4.16096 4.16363 4.16841 4.18571 Alpha virt. eigenvalues -- 4.24438 4.25973 4.32562 4.34894 4.42195 Alpha virt. eigenvalues -- 4.51271 4.55914 4.57210 4.61172 4.61694 Alpha virt. eigenvalues -- 4.69774 4.77718 4.81430 4.84886 4.87339 Alpha virt. eigenvalues -- 4.88484 4.92358 5.01485 5.02829 5.03627 Alpha virt. eigenvalues -- 5.05408 5.06812 5.08269 5.12323 5.14869 Alpha virt. eigenvalues -- 5.17297 5.27461 5.29285 5.30507 5.37377 Alpha virt. eigenvalues -- 5.43943 5.49601 5.54065 5.73972 5.90134 Alpha virt. eigenvalues -- 5.96547 6.31642 6.74697 6.78178 6.80976 Alpha virt. eigenvalues -- 6.82160 6.93576 6.97456 6.98670 7.02715 Alpha virt. eigenvalues -- 7.04398 7.07366 7.14426 7.25038 7.27089 Alpha virt. eigenvalues -- 7.43911 7.50835 23.66779 23.72284 23.96278 Alpha virt. eigenvalues -- 23.99276 24.01872 24.03735 24.05902 24.07364 Alpha virt. eigenvalues -- 24.10814 24.11868 24.13982 24.14783 24.19627 Alpha virt. eigenvalues -- 24.23224 35.57119 35.75750 49.93361 50.01172 Alpha virt. eigenvalues -- 50.03840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868379 0.204627 -0.086060 0.155006 0.012370 -0.003474 2 O 0.204627 8.402781 0.417268 -0.600791 -0.042285 -0.002663 3 C -0.086060 0.417268 6.597212 0.004069 -0.044425 -0.802116 4 C 0.155006 -0.600791 0.004069 8.336504 0.282254 -0.752856 5 C 0.012370 -0.042285 -0.044425 0.282254 7.707119 -0.730229 6 C -0.003474 -0.002663 -0.802116 -0.752856 -0.730229 7.969259 7 C -0.031665 0.000062 -0.674494 -0.023201 -1.573511 1.116192 8 C -0.201074 0.182763 0.422938 -1.575461 -0.158003 -0.312425 9 H 0.000178 -0.008759 -0.110108 -0.014002 0.001415 0.014461 10 H 0.000687 -0.000292 -0.008495 -0.009846 0.042891 0.022609 11 N 0.000083 0.000618 0.040260 0.011026 0.290484 0.154046 12 C -0.002685 0.000027 -0.014723 0.233329 0.437399 -1.108365 13 C -0.000080 -0.004777 -0.197433 -0.796664 -0.849005 2.058295 14 C -0.000585 -0.000182 -0.084769 -0.122733 -0.387346 -0.063097 15 C -0.000342 0.000019 -0.044093 -0.054727 -0.044083 -0.048117 16 C 0.000068 0.000557 0.024216 0.090351 0.118364 -0.184121 17 C 0.002754 0.006728 0.046070 0.166447 -0.180566 -0.201843 18 C -0.000263 -0.002314 0.247443 0.491778 0.926021 -0.989112 19 H -0.000009 0.000067 -0.004655 -0.043009 -0.058367 0.018599 20 H -0.000008 0.000005 -0.000763 0.004504 0.004850 -0.004808 21 H 0.000000 0.000000 0.000119 0.000611 -0.000861 -0.000079 22 H 0.000000 -0.000000 0.000014 -0.000072 -0.000284 0.000755 23 N 0.000018 -0.000001 0.002126 -0.001881 0.008940 0.008727 24 O 0.000000 -0.000000 0.000104 -0.000232 -0.000554 0.002264 25 O -0.000003 -0.000000 -0.000507 0.002395 0.007759 -0.025313 26 H 0.000004 0.000001 0.000231 -0.002991 -0.021618 0.030000 27 H 0.000187 -0.000876 0.025649 -0.049103 0.353085 0.008937 28 H -0.001224 0.005705 -0.029966 0.419593 -0.062434 -0.013291 29 H 0.404684 -0.052700 0.025895 0.007712 0.000806 -0.000140 30 H 0.415888 -0.031842 -0.052333 -0.009524 -0.004476 0.004817 31 H 0.412785 -0.030963 -0.040817 0.017035 -0.001629 -0.001426 7 8 9 10 11 12 1 C -0.031665 -0.201074 0.000178 0.000687 0.000083 -0.002685 2 O 0.000062 0.182763 -0.008759 -0.000292 0.000618 0.000027 3 C -0.674494 0.422938 -0.110108 -0.008495 0.040260 -0.014723 4 C -0.023201 -1.575461 -0.014002 -0.009846 0.011026 0.233329 5 C -1.573511 -0.158003 0.001415 0.042891 0.290484 0.437399 6 C 1.116192 -0.312425 0.014461 0.022609 0.154046 -1.108365 7 C 7.028372 0.443445 0.012712 0.378047 -0.443568 -0.129044 8 C 0.443445 6.713790 0.442977 -0.077004 0.004849 0.035842 9 H 0.012712 0.442977 0.582639 -0.006498 -0.000902 -0.000355 10 H 0.378047 -0.077004 -0.006498 0.559138 0.004830 -0.003864 11 N -0.443568 0.004849 -0.000902 0.004830 6.852437 0.255759 12 C -0.129044 0.035842 -0.000355 -0.003864 0.255759 7.867797 13 C 0.689636 0.140613 0.001255 -0.001923 -0.003260 -2.337647 14 C 0.171404 0.111647 0.000156 -0.000441 -0.041614 0.846869 15 C 0.019551 0.019874 0.000015 -0.000040 -0.022193 0.653477 16 C -0.031809 -0.014658 -0.000021 0.000026 0.016152 0.179225 17 C -0.099698 -0.035319 -0.000082 0.000070 0.059416 -0.440885 18 C -0.708568 -0.224475 -0.001204 0.001774 0.119442 -0.737111 19 H -0.000926 0.004178 0.000062 -0.000031 -0.004949 0.019895 20 H 0.000419 -0.000656 -0.000000 -0.000001 -0.000188 0.002542 21 H 0.000024 0.000015 0.000000 0.000000 -0.000006 0.001380 22 H 0.000013 -0.000018 -0.000000 -0.000000 -0.000027 -0.002805 23 N -0.000002 -0.001963 -0.000000 -0.000014 -0.004293 -0.196257 24 O 0.000938 -0.000000 -0.000000 -0.000000 -0.001188 0.050985 25 O -0.000096 0.000433 0.000000 -0.000002 -0.008641 0.234382 26 H 0.007400 0.000340 -0.000000 -0.000163 -0.085455 0.444348 27 H 0.016787 0.002875 0.000132 -0.000475 -0.004141 -0.024935 28 H -0.001522 0.026067 -0.000400 0.000096 0.001094 0.000986 29 H -0.003113 -0.013110 0.000242 -0.000002 0.000003 0.000010 30 H 0.016844 0.034357 -0.001079 0.000034 0.000020 -0.000037 31 H 0.012556 0.007923 -0.001355 0.000038 -0.000043 0.000021 13 14 15 16 17 18 1 C -0.000080 -0.000585 -0.000342 0.000068 0.002754 -0.000263 2 O -0.004777 -0.000182 0.000019 0.000557 0.006728 -0.002314 3 C -0.197433 -0.084769 -0.044093 0.024216 0.046070 0.247443 4 C -0.796664 -0.122733 -0.054727 0.090351 0.166447 0.491778 5 C -0.849005 -0.387346 -0.044083 0.118364 -0.180566 0.926021 6 C 2.058295 -0.063097 -0.048117 -0.184121 -0.201843 -0.989112 7 C 0.689636 0.171404 0.019551 -0.031809 -0.099698 -0.708568 8 C 0.140613 0.111647 0.019874 -0.014658 -0.035319 -0.224475 9 H 0.001255 0.000156 0.000015 -0.000021 -0.000082 -0.001204 10 H -0.001923 -0.000441 -0.000040 0.000026 0.000070 0.001774 11 N -0.003260 -0.041614 -0.022193 0.016152 0.059416 0.119442 12 C -2.337647 0.846869 0.653477 0.179225 -0.440885 -0.737111 13 C 17.654477 -2.003921 -3.941941 -0.468040 -2.262044 -2.301911 14 C -2.003921 12.837684 1.653760 -1.456718 0.042006 -5.490104 15 C -3.941941 1.653760 10.786090 -0.479564 -0.341942 -2.302895 16 C -0.468040 -1.456718 -0.479564 6.596776 0.435206 0.838817 17 C -2.262044 0.042006 -0.341942 0.435206 7.553222 1.245081 18 C -2.301911 -5.490104 -2.302895 0.838817 1.245081 14.761844 19 H -0.007911 0.023185 0.017618 0.017807 -0.052926 0.370788 20 H 0.022537 0.002002 0.003716 -0.069912 0.391503 -0.013117 21 H 0.020151 0.017028 -0.052696 0.407348 -0.054059 0.003934 22 H -0.035803 -0.160005 0.531210 -0.003447 0.011123 0.007888 23 N 0.276322 -0.298703 -0.138945 -0.068609 0.053161 0.231616 24 O 0.037159 -0.065134 -0.101614 0.133872 -0.006391 -0.058288 25 O -0.384814 0.199751 0.174673 0.013071 -0.048161 -0.124378 26 H 0.040292 -0.167186 -0.036328 0.000570 -0.002900 0.079310 27 H 0.040433 0.004490 0.009895 -0.006968 -0.026233 -0.050750 28 H -0.019474 0.000224 0.000112 -0.000160 0.010931 0.012613 29 H -0.000021 0.000001 0.000000 0.000002 0.000023 -0.000005 30 H -0.000294 -0.000014 -0.000001 0.000010 0.000261 0.000028 31 H 0.000735 0.000026 0.000003 -0.000048 -0.000912 0.000219 19 20 21 22 23 24 1 C -0.000009 -0.000008 0.000000 0.000000 0.000018 0.000000 2 O 0.000067 0.000005 0.000000 -0.000000 -0.000001 -0.000000 3 C -0.004655 -0.000763 0.000119 0.000014 0.002126 0.000104 4 C -0.043009 0.004504 0.000611 -0.000072 -0.001881 -0.000232 5 C -0.058367 0.004850 -0.000861 -0.000284 0.008940 -0.000554 6 C 0.018599 -0.004808 -0.000079 0.000755 0.008727 0.002264 7 C -0.000926 0.000419 0.000024 0.000013 -0.000002 0.000938 8 C 0.004178 -0.000656 0.000015 -0.000018 -0.001963 -0.000000 9 H 0.000062 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000031 -0.000001 0.000000 -0.000000 -0.000014 -0.000000 11 N -0.004949 -0.000188 -0.000006 -0.000027 -0.004293 -0.001188 12 C 0.019895 0.002542 0.001380 -0.002805 -0.196257 0.050985 13 C -0.007911 0.022537 0.020151 -0.035803 0.276322 0.037159 14 C 0.023185 0.002002 0.017028 -0.160005 -0.298703 -0.065134 15 C 0.017618 0.003716 -0.052696 0.531210 -0.138945 -0.101614 16 C 0.017807 -0.069912 0.407348 -0.003447 -0.068609 0.133872 17 C -0.052926 0.391503 -0.054059 0.011123 0.053161 -0.006391 18 C 0.370788 -0.013117 0.003934 0.007888 0.231616 -0.058288 19 H 0.545789 -0.005652 -0.000368 0.000061 -0.001145 0.000028 20 H -0.005652 0.569845 -0.005010 -0.000319 0.000412 -0.000005 21 H -0.000368 -0.005010 0.570205 -0.005202 -0.000832 0.000105 22 H 0.000061 -0.000319 -0.005202 0.522356 -0.003748 0.006665 23 N -0.001145 0.000412 -0.000832 -0.003748 6.599350 0.282941 24 O 0.000028 -0.000005 0.000105 0.006665 0.282941 7.885952 25 O 0.000193 -0.000005 0.000066 -0.000965 0.281077 -0.042540 26 H 0.000226 0.000032 -0.000006 0.000045 0.032242 0.000101 27 H -0.014727 -0.000052 0.000021 -0.000019 0.001906 -0.000055 28 H 0.000034 -0.000104 0.000002 -0.000000 -0.000022 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000006 0.000000 -0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000003 0.000004 0.000187 -0.001224 0.404684 0.415888 2 O -0.000000 0.000001 -0.000876 0.005705 -0.052700 -0.031842 3 C -0.000507 0.000231 0.025649 -0.029966 0.025895 -0.052333 4 C 0.002395 -0.002991 -0.049103 0.419593 0.007712 -0.009524 5 C 0.007759 -0.021618 0.353085 -0.062434 0.000806 -0.004476 6 C -0.025313 0.030000 0.008937 -0.013291 -0.000140 0.004817 7 C -0.000096 0.007400 0.016787 -0.001522 -0.003113 0.016844 8 C 0.000433 0.000340 0.002875 0.026067 -0.013110 0.034357 9 H 0.000000 -0.000000 0.000132 -0.000400 0.000242 -0.001079 10 H -0.000002 -0.000163 -0.000475 0.000096 -0.000002 0.000034 11 N -0.008641 -0.085455 -0.004141 0.001094 0.000003 0.000020 12 C 0.234382 0.444348 -0.024935 0.000986 0.000010 -0.000037 13 C -0.384814 0.040292 0.040433 -0.019474 -0.000021 -0.000294 14 C 0.199751 -0.167186 0.004490 0.000224 0.000001 -0.000014 15 C 0.174673 -0.036328 0.009895 0.000112 0.000000 -0.000001 16 C 0.013071 0.000570 -0.006968 -0.000160 0.000002 0.000010 17 C -0.048161 -0.002900 -0.026233 0.010931 0.000023 0.000261 18 C -0.124378 0.079310 -0.050750 0.012613 -0.000005 0.000028 19 H 0.000193 0.000226 -0.014727 0.000034 -0.000000 -0.000002 20 H -0.000005 0.000032 -0.000052 -0.000104 -0.000000 -0.000000 21 H 0.000066 -0.000006 0.000021 0.000002 0.000000 0.000000 22 H -0.000965 0.000045 -0.000019 -0.000000 -0.000000 -0.000000 23 N 0.281077 0.032242 0.001906 -0.000022 -0.000000 -0.000000 24 O -0.042540 0.000101 -0.000055 0.000000 -0.000000 -0.000000 25 O 7.877877 -0.015677 -0.000446 -0.000000 0.000000 -0.000000 26 H -0.015677 0.577994 -0.000350 -0.000004 -0.000000 -0.000000 27 H -0.000446 -0.000350 0.579682 -0.006724 -0.000001 -0.000002 28 H -0.000000 -0.000004 -0.006724 0.564217 -0.000083 0.000178 29 H 0.000000 -0.000000 -0.000001 -0.000083 0.546561 -0.027525 30 H -0.000000 -0.000000 -0.000002 0.000178 -0.027525 0.567059 31 H 0.000000 0.000000 -0.000000 0.000043 -0.028125 -0.050015 31 1 C 0.412785 2 O -0.030963 3 C -0.040817 4 C 0.017035 5 C -0.001629 6 C -0.001426 7 C 0.012556 8 C 0.007923 9 H -0.001355 10 H 0.000038 11 N -0.000043 12 C 0.000021 13 C 0.000735 14 C 0.000026 15 C 0.000003 16 C -0.000048 17 C -0.000912 18 C 0.000219 19 H 0.000006 20 H 0.000000 21 H -0.000000 22 H 0.000000 23 N 0.000000 24 O 0.000000 25 O 0.000000 26 H 0.000000 27 H -0.000000 28 H 0.000043 29 H -0.028125 30 H -0.050015 31 H 0.568948 Mulliken charges: 1 1 C -0.150247 2 O -0.442784 3 C 0.342143 4 C -0.165521 5 C -0.034078 6 C -0.165486 7 C -0.193185 8 C 0.019241 9 H 0.088519 10 H 0.098850 11 N -0.190048 12 C -0.265561 13 C 0.635057 14 C 0.432322 15 C -0.260489 16 C -0.088361 17 C -0.270037 18 C -0.334101 19 H 0.176142 20 H 0.098235 21 H 0.098109 22 H 0.132585 23 N -0.062424 24 O -0.125114 25 O -0.140129 26 H 0.119544 27 H 0.141777 28 H 0.093514 29 H 0.138886 30 H 0.137648 31 H 0.134995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261282 2 O -0.442784 3 C 0.342143 4 C -0.072007 5 C 0.107699 6 C -0.165486 7 C -0.094336 8 C 0.107760 11 N -0.190048 12 C -0.146016 13 C 0.635057 14 C 0.432322 15 C -0.127904 16 C 0.009748 17 C -0.171803 18 C -0.157959 23 N -0.062424 24 O -0.125114 25 O -0.140129 Electronic spatial extent (au): = 6135.1723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6213 Y= 4.0597 Z= -1.7920 Tot= 6.4070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.9123 YY= -109.6959 ZZ= -112.7358 XY= -10.9336 XZ= -0.3300 YZ= 3.4067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2023 YY= 0.4188 ZZ= -2.6211 XY= -10.9336 XZ= -0.3300 YZ= 3.4067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 223.1068 YYY= 36.9815 ZZZ= 8.7116 XYY= -11.6713 XXY= 26.9514 XXZ= -27.0197 XZZ= -2.5355 YZZ= -1.8150 YYZ= -6.5765 XYZ= -9.6984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6173.2095 YYYY= -1272.9609 ZZZZ= -338.8439 XXXY= -118.0918 XXXZ= -16.7871 YYYX= -18.8743 YYYZ= -0.6824 ZZZX= -20.2450 ZZZY= 5.0970 XXYY= -1263.5443 XXZZ= -1158.2860 YYZZ= -280.4214 XXYZ= 55.0212 YYXZ= 4.0610 ZZXY= 16.6461 N-N= 1.345879836000D+03 E-N=-4.734700542532D+03 KE= 8.729982686813D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421149 0.000283015 0.000675960 2 8 -0.000902014 0.000417673 0.001011040 3 6 -0.000397503 -0.002148790 -0.005218361 4 6 -0.000217435 0.002752113 0.001945350 5 6 -0.008400143 0.030733280 -0.007286518 6 6 0.002771089 0.008575230 -0.018839087 7 6 -0.002971487 0.005649039 0.001233099 8 6 -0.003526749 -0.002856907 -0.003494635 9 1 -0.000098871 -0.000149640 -0.001307768 10 1 0.000974167 0.001541207 0.000197729 11 7 0.004515495 -0.008081745 0.010598585 12 6 0.001723357 -0.001879373 0.015605819 13 6 -0.005977306 -0.009374281 0.005828362 14 6 0.004932304 -0.004364387 -0.009744905 15 6 0.000169023 -0.000990777 0.003990682 16 6 -0.001415959 0.001413707 0.000288600 17 6 -0.000343676 -0.004202351 -0.000966049 18 6 0.011185807 -0.029285310 0.009542047 19 1 0.001518540 -0.017676663 0.009501335 20 1 -0.000661813 -0.001248989 -0.000803284 21 1 -0.001013937 -0.000445957 0.000738327 22 1 0.000196387 -0.000327321 0.000774691 23 7 -0.023001766 0.015969811 0.017215704 24 8 0.010473049 -0.007923326 -0.001952203 25 8 0.009136605 -0.001915533 -0.009965578 26 1 0.006859014 0.009745760 -0.010898623 27 1 -0.004695244 0.014679422 -0.008086817 28 1 -0.001131894 0.001199038 0.000662029 29 1 -0.001273322 0.000037013 -0.000225271 30 1 0.000498852 0.000761463 -0.000506579 31 1 0.000654283 -0.000886424 -0.000513681 ------------------------------------------------------------------- Cartesian Forces: Max 0.030733280 RMS 0.007973562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232550609 RMS 0.029896327 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00733 0.01118 0.01145 0.01417 0.01657 Eigenvalues --- 0.01726 0.01785 0.01979 0.02027 0.02094 Eigenvalues --- 0.02118 0.02168 0.02199 0.02203 0.02208 Eigenvalues --- 0.02211 0.02220 0.02230 0.02231 0.02249 Eigenvalues --- 0.02257 0.02278 0.02290 0.02292 0.02305 Eigenvalues --- 0.03367 0.10073 0.10665 0.15990 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.21999 0.22001 0.22482 0.22958 Eigenvalues --- 0.23996 0.24456 0.24929 0.24984 0.24991 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.34559 0.34561 0.35243 0.35308 0.35337 Eigenvalues --- 0.35443 0.35801 0.35826 0.35831 0.35850 Eigenvalues --- 0.35894 0.36026 0.36113 0.36120 0.42166 Eigenvalues --- 0.42230 0.42341 0.42800 0.42850 0.45193 Eigenvalues --- 0.45983 0.45994 0.46485 0.46733 0.47257 Eigenvalues --- 0.48143 0.48687 0.48988 0.52801 0.75179 Eigenvalues --- 0.92793 0.93868 RFO step: Lambda=-2.86465102D-01 EMin= 7.32781616D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.33055754 RMS(Int)= 0.01761863 Iteration 2 RMS(Cart)= 0.24727475 RMS(Int)= 0.00575076 Iteration 3 RMS(Cart)= 0.01471908 RMS(Int)= 0.00016633 Iteration 4 RMS(Cart)= 0.00003229 RMS(Int)= 0.00016600 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68492 0.00057 0.00000 0.00040 0.00040 2.68532 R2 2.05178 0.00129 0.00000 0.00101 0.00101 2.05279 R3 2.06396 0.00103 0.00000 0.00082 0.00082 2.06478 R4 2.06394 0.00120 0.00000 0.00095 0.00095 2.06489 R5 2.57140 0.00032 0.00000 0.00020 0.00020 2.57160 R6 2.63986 0.00147 0.00000 0.00088 0.00087 2.64073 R7 2.63074 -0.00348 0.00000 -0.00243 -0.00245 2.62829 R8 2.60308 0.00335 0.00000 0.00216 0.00216 2.60524 R9 2.04346 0.00127 0.00000 0.00099 0.00099 2.04445 R10 2.65233 0.00891 0.00000 0.00619 0.00621 2.65854 R11 2.04316 -0.00836 0.00000 -0.00650 -0.00650 2.03667 R12 2.63183 0.00636 0.00000 0.00433 0.00435 2.63618 R13 2.65053 0.03397 0.00000 0.02308 0.02308 2.67360 R14 2.62177 0.00545 0.00000 0.00356 0.00356 2.62533 R15 2.04355 0.00076 0.00000 0.00059 0.00059 2.04414 R16 2.03905 0.00130 0.00000 0.00100 0.00100 2.04006 R17 2.40625 0.05107 0.00000 0.02468 0.02468 2.43092 R18 2.78431 0.03932 0.00000 0.03083 0.03083 2.81514 R19 2.05283 0.00099 0.00000 0.00078 0.00078 2.05361 R20 2.65092 0.00196 0.00000 0.00145 0.00146 2.65239 R21 2.64664 0.01074 0.00000 0.00741 0.00743 2.65407 R22 2.62476 0.00258 0.00000 0.00167 0.00167 2.62643 R23 2.78262 0.00326 0.00000 0.00255 0.00255 2.78517 R24 2.60927 -0.00196 0.00000 -0.00141 -0.00142 2.60785 R25 2.03894 0.00081 0.00000 0.00063 0.00063 2.03957 R26 2.62930 -0.00087 0.00000 -0.00069 -0.00071 2.62860 R27 2.04248 0.00130 0.00000 0.00101 0.00101 2.04349 R28 2.60914 0.00466 0.00000 0.00305 0.00304 2.61219 R29 2.04393 0.00144 0.00000 0.00112 0.00112 2.04506 R30 2.04041 -0.01098 0.00000 -0.00851 -0.00851 2.03190 R31 2.31200 0.00395 0.00000 0.00162 0.00162 2.31362 R32 2.31672 0.00344 0.00000 0.00142 0.00142 2.31814 A1 1.84848 -0.00022 0.00000 -0.00024 -0.00024 1.84823 A2 1.94158 0.00019 0.00000 0.00021 0.00021 1.94179 A3 1.94140 0.00011 0.00000 0.00013 0.00013 1.94153 A4 1.90892 0.00001 0.00000 0.00001 0.00001 1.90893 A5 1.90905 0.00010 0.00000 0.00012 0.00012 1.90917 A6 1.91311 -0.00019 0.00000 -0.00022 -0.00022 1.91289 A7 2.06941 -0.00045 0.00000 -0.00042 -0.00042 2.06899 A8 2.02164 0.00089 0.00000 0.00107 0.00108 2.02272 A9 2.17581 0.00221 0.00000 0.00230 0.00232 2.17812 A10 2.08561 -0.00304 0.00000 -0.00329 -0.00332 2.08229 A11 2.10289 0.00323 0.00000 0.00292 0.00290 2.10580 A12 2.06954 -0.00145 0.00000 -0.00127 -0.00126 2.06828 A13 2.11067 -0.00175 0.00000 -0.00161 -0.00160 2.10906 A14 2.10708 0.00543 0.00000 0.00545 0.00546 2.11254 A15 2.07737 -0.00783 0.00000 -0.00842 -0.00844 2.06893 A16 2.09817 0.00260 0.00000 0.00330 0.00326 2.10143 A17 2.06164 -0.01479 0.00000 -0.01353 -0.01363 2.04802 A18 2.23402 0.03764 0.00000 0.03526 0.03509 2.26911 A19 1.98700 -0.02226 0.00000 -0.02077 -0.02094 1.96606 A20 2.12157 0.01014 0.00000 0.01004 0.01006 2.13163 A21 2.06606 -0.00566 0.00000 -0.00567 -0.00569 2.06037 A22 2.09549 -0.00445 0.00000 -0.00431 -0.00432 2.09117 A23 2.08673 -0.00057 0.00000 -0.00091 -0.00094 2.08579 A24 2.11415 0.00013 0.00000 0.00028 0.00029 2.11444 A25 2.08225 0.00047 0.00000 0.00067 0.00068 2.08292 A26 2.11152 0.23255 0.00000 0.21747 0.21747 2.32899 A27 2.23402 0.14572 0.00000 0.14430 0.14426 2.37828 A28 2.13274 -0.08833 0.00000 -0.08962 -0.08965 2.04309 A29 1.91613 -0.05765 0.00000 -0.05513 -0.05517 1.86095 A30 2.17021 -0.04388 0.00000 -0.04152 -0.04158 2.12864 A31 2.08004 0.05864 0.00000 0.05447 0.05425 2.13429 A32 2.03080 -0.01578 0.00000 -0.01462 -0.01467 2.01613 A33 2.13473 0.01235 0.00000 0.01168 0.01170 2.14643 A34 2.12527 -0.01116 0.00000 -0.01052 -0.01053 2.11474 A35 2.02285 -0.00123 0.00000 -0.00122 -0.00124 2.02160 A36 2.08868 -0.00143 0.00000 -0.00166 -0.00168 2.08701 A37 2.07467 0.00076 0.00000 0.00088 0.00089 2.07556 A38 2.11972 0.00068 0.00000 0.00080 0.00081 2.12052 A39 2.08492 -0.00271 0.00000 -0.00306 -0.00309 2.08183 A40 2.09231 0.00133 0.00000 0.00151 0.00151 2.09383 A41 2.10595 0.00139 0.00000 0.00156 0.00157 2.10752 A42 2.10066 0.00217 0.00000 0.00205 0.00203 2.10269 A43 2.09473 -0.00112 0.00000 -0.00106 -0.00106 2.09367 A44 2.08776 -0.00107 0.00000 -0.00102 -0.00101 2.08675 A45 2.12624 0.00545 0.00000 0.00568 0.00568 2.13192 A46 2.04742 0.00639 0.00000 0.00738 0.00736 2.05478 A47 2.10949 -0.01189 0.00000 -0.01315 -0.01318 2.09630 A48 2.04312 0.00467 0.00000 0.00583 0.00552 2.04864 A49 2.05236 -0.00116 0.00000 0.00037 0.00006 2.05243 A50 2.16098 0.00238 0.00000 0.00373 0.00342 2.16440 D1 -3.14065 -0.00000 0.00000 -0.00002 -0.00002 -3.14066 D2 -1.06818 -0.00002 0.00000 -0.00004 -0.00004 -1.06822 D3 1.07000 -0.00005 0.00000 -0.00008 -0.00008 1.06993 D4 -3.12443 -0.00207 0.00000 -0.00341 -0.00343 -3.12786 D5 -0.00020 0.00162 0.00000 0.00268 0.00269 0.00249 D6 -3.13670 -0.00031 0.00000 -0.00044 -0.00038 -3.13708 D7 0.01894 -0.00231 0.00000 -0.00382 -0.00387 0.01507 D8 0.02130 -0.00385 0.00000 -0.00625 -0.00620 0.01510 D9 -3.10625 -0.00585 0.00000 -0.00963 -0.00969 -3.11594 D10 -3.12845 -0.00220 0.00000 -0.00352 -0.00346 -3.13191 D11 0.00095 0.00013 0.00000 0.00021 0.00018 0.00113 D12 -0.00481 0.00165 0.00000 0.00282 0.00289 -0.00192 D13 3.12459 0.00398 0.00000 0.00655 0.00653 3.13112 D14 -0.00438 -0.00170 0.00000 -0.00295 -0.00308 -0.00746 D15 -3.10983 -0.00818 0.00000 -0.01346 -0.01365 -3.12348 D16 3.12284 0.00035 0.00000 0.00051 0.00049 3.12333 D17 0.01738 -0.00612 0.00000 -0.01000 -0.01008 0.00730 D18 -0.02838 0.00951 0.00000 0.01546 0.01539 -0.01299 D19 -3.13307 -0.01084 0.00000 -0.01809 -0.01854 3.13158 D20 3.07665 0.01584 0.00000 0.02586 0.02592 3.10257 D21 -0.02804 -0.00450 0.00000 -0.00769 -0.00801 -0.03605 D22 0.04533 -0.01165 0.00000 -0.01890 -0.01875 0.02658 D23 -3.10887 -0.00880 0.00000 -0.01413 -0.01389 -3.12276 D24 -3.12805 0.00712 0.00000 0.01117 0.01057 -3.11748 D25 0.00093 0.00998 0.00000 0.01594 0.01544 0.01637 D26 0.52360 0.06995 0.00000 0.11572 0.11587 0.63947 D27 -2.58241 0.05026 0.00000 0.08330 0.08315 -2.49926 D28 -0.02910 0.00596 0.00000 0.00974 0.00967 -0.01943 D29 3.12446 0.00368 0.00000 0.00608 0.00610 3.13056 D30 3.12531 0.00307 0.00000 0.00490 0.00473 3.13004 D31 -0.00432 0.00078 0.00000 0.00124 0.00116 -0.00316 D32 -0.00000 0.09351 0.00000 0.14733 0.14712 0.14712 D33 3.11275 0.07970 0.00000 0.12410 0.12431 -3.04613 D34 -2.69085 0.01953 0.00000 0.03378 0.03356 -2.65729 D35 0.52360 0.03731 0.00000 0.06265 0.06265 0.58625 D36 0.47669 0.03286 0.00000 0.05561 0.05562 0.53230 D37 -2.59205 0.05063 0.00000 0.08448 0.08470 -2.50735 D38 -3.05543 0.00585 0.00000 0.01112 0.01032 -3.04511 D39 0.11556 0.00769 0.00000 0.01401 0.01332 0.12888 D40 0.01518 -0.00859 0.00000 -0.01433 -0.01417 0.00101 D41 -3.09702 -0.00674 0.00000 -0.01144 -0.01117 -3.10819 D42 3.08219 -0.01017 0.00000 -0.01541 -0.01612 3.06607 D43 -0.04893 -0.00366 0.00000 -0.00511 -0.00564 -0.05457 D44 0.00772 0.00769 0.00000 0.01260 0.01257 0.02029 D45 -3.12340 0.01420 0.00000 0.02290 0.02306 -3.10035 D46 -0.02739 0.00346 0.00000 0.00603 0.00590 -0.02149 D47 3.13035 0.00253 0.00000 0.00425 0.00426 3.13461 D48 3.08642 0.00154 0.00000 0.00313 0.00288 3.08930 D49 -0.03902 0.00061 0.00000 0.00136 0.00124 -0.03778 D50 -2.73294 0.01199 0.00000 0.02020 0.02019 -2.71275 D51 0.64533 -0.01396 0.00000 -0.02350 -0.02357 0.62176 D52 0.43627 0.01349 0.00000 0.02269 0.02276 0.45904 D53 -2.46864 -0.01246 0.00000 -0.02101 -0.02100 -2.48964 D54 0.01622 0.00273 0.00000 0.00444 0.00453 0.02075 D55 -3.12397 -0.00109 0.00000 -0.00188 -0.00179 -3.12577 D56 3.14124 0.00368 0.00000 0.00626 0.00621 -3.13573 D57 0.00104 -0.00014 0.00000 -0.00005 -0.00011 0.00093 D58 0.00602 -0.00376 0.00000 -0.00627 -0.00619 -0.00017 D59 3.13723 -0.00570 0.00000 -0.00924 -0.00931 3.12791 D60 -3.13698 0.00009 0.00000 0.00010 0.00018 -3.13679 D61 -0.00577 -0.00185 0.00000 -0.00288 -0.00294 -0.00871 D62 -0.01835 -0.00176 0.00000 -0.00269 -0.00287 -0.02122 D63 3.11241 -0.00839 0.00000 -0.01322 -0.01347 3.09894 D64 3.13359 0.00018 0.00000 0.00027 0.00024 3.13384 D65 -0.01884 -0.00645 0.00000 -0.01026 -0.01036 -0.02919 Item Value Threshold Converged? Maximum Force 0.232551 0.000450 NO RMS Force 0.029896 0.000300 NO Maximum Displacement 1.620872 0.001800 NO RMS Displacement 0.566229 0.001200 NO Predicted change in Energy=-1.318541D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171817 0.388976 -0.526885 2 8 0 -0.000089 0.506126 0.878815 3 6 0 1.083718 0.332307 1.683184 4 6 0 0.848622 0.442776 3.056240 5 6 0 1.878214 0.289685 3.960199 6 6 0 3.187507 0.010223 3.527937 7 6 0 3.394706 -0.120366 2.154598 8 6 0 2.368500 0.047173 1.233249 9 1 0 2.581581 -0.054208 0.179803 10 1 0 4.393603 -0.352857 1.810712 11 7 0 4.373732 -0.170734 4.277479 12 6 0 4.626969 -0.716240 5.414621 13 6 0 3.875615 -1.534768 6.406948 14 6 0 4.193520 -1.521519 7.773990 15 6 0 3.582686 -2.357763 8.700949 16 6 0 2.598896 -3.231813 8.285457 17 6 0 2.253608 -3.277119 6.938763 18 6 0 2.887314 -2.456495 6.024556 19 1 0 2.643671 -2.524030 4.979469 20 1 0 1.492589 -3.967410 6.598912 21 1 0 2.109167 -3.874887 9.003772 22 1 0 3.882444 -2.296881 9.735995 23 7 0 5.183096 -0.574296 8.317804 24 8 0 5.750202 -0.887194 9.356760 25 8 0 5.228907 0.546746 7.821842 26 1 0 5.642933 -0.627805 5.790067 27 1 0 1.655461 0.364970 5.011994 28 1 0 -0.160216 0.640996 3.393001 29 1 0 -0.807955 0.564162 -0.962071 30 1 0 0.874585 1.135987 -0.903639 31 1 0 0.517228 -0.610644 -0.801529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421010 0.000000 3 C 2.391480 1.360831 0.000000 4 C 3.646882 2.337842 1.397412 0.000000 5 C 4.801622 3.615217 2.412020 1.378636 0.000000 6 C 5.067487 4.174271 2.816520 2.424868 1.406840 7 C 4.223363 3.680319 2.401627 2.759100 2.393342 8 C 2.835546 2.438540 1.390830 2.406206 2.781267 9 H 2.550055 2.732693 2.157114 3.394706 3.860619 10 H 4.882433 4.572834 3.382463 3.840738 3.370510 11 N 6.407127 5.580265 4.219906 3.780769 2.557393 12 C 7.508088 6.593738 5.251448 4.602302 3.268468 13 C 8.093018 7.053125 5.796085 4.929564 3.647577 14 C 9.419586 8.321126 7.085581 6.107696 4.815195 15 C 10.214281 9.067741 7.920250 6.868833 5.691127 16 C 9.831490 8.693978 7.654328 6.626521 5.623895 17 C 8.573798 7.490999 6.482108 5.557481 4.662066 18 C 7.641466 6.602489 5.466067 4.623087 3.580692 19 H 6.701910 5.743403 4.632236 3.965217 3.088985 20 H 8.455739 7.413510 6.543633 5.693414 5.023383 21 H 10.619194 9.468747 8.505471 7.456831 6.544817 22 H 11.238740 10.068791 8.921506 7.831278 6.638304 23 N 10.211235 9.130787 7.851434 6.892470 5.536915 24 O 11.420746 10.338411 9.063500 8.092642 6.745384 25 O 9.762187 8.691931 7.410243 6.473690 5.119132 26 H 8.418482 7.566366 6.210857 5.621866 4.285244 27 H 5.734192 4.454653 3.377711 2.117077 1.077757 28 H 3.941988 2.522888 2.136852 1.081875 2.144838 29 H 1.086292 2.011188 3.260300 4.348081 5.614230 30 H 1.092635 2.083007 2.716852 4.020181 5.037898 31 H 1.092693 2.082870 2.717327 4.012718 5.033580 6 7 8 9 10 6 C 0.000000 7 C 1.395007 0.000000 8 C 2.436746 1.389263 0.000000 9 H 3.403131 2.136672 1.079551 0.000000 10 H 2.129638 1.081714 2.143485 2.456111 0.000000 11 N 1.414810 2.338301 3.651817 4.473961 2.473561 12 C 2.481809 3.535716 4.813247 5.659083 3.629693 13 C 3.339040 4.507137 5.616145 6.530231 4.773951 14 C 4.624636 5.846272 6.969417 7.900824 6.080007 15 C 5.702945 6.920693 7.938798 8.883609 7.221676 16 C 5.787163 6.921116 7.780647 8.706268 7.309698 17 C 4.828304 5.844265 6.604317 7.495216 6.279156 18 C 3.522487 4.548793 5.430850 6.326578 4.944763 19 H 2.970714 3.784382 4.552029 5.398210 4.221052 20 H 5.303320 6.178165 6.758287 7.596316 6.663913 21 H 6.800122 7.915821 8.708090 9.627211 8.328473 22 H 6.659253 7.902701 8.948927 9.901648 8.176223 23 N 5.221768 6.433467 7.648469 8.559523 6.558550 24 O 6.430236 7.616267 8.848750 9.744258 7.685618 25 O 4.784641 5.993912 7.200073 8.109885 6.135202 26 H 3.399033 4.304492 5.651734 6.416849 4.179915 27 H 2.162276 3.380124 3.858540 4.937963 4.273278 28 H 3.409301 3.840675 3.378100 4.280818 4.922261 29 H 6.035788 5.276795 3.895713 3.629767 5.965355 30 H 5.124043 4.157192 2.825524 2.346112 4.686987 31 H 5.124466 4.154389 2.828473 2.352486 4.681511 11 12 13 14 15 11 N 0.000000 12 C 1.286390 0.000000 13 C 2.577469 1.489709 0.000000 14 C 3.752690 2.530409 1.403582 0.000000 15 C 4.997594 3.819042 2.454704 1.389848 0.000000 16 C 5.346414 4.322371 2.835273 2.393644 1.380015 17 C 4.607276 3.809718 2.439164 2.746451 2.391017 18 C 3.238274 2.535135 1.404473 2.375052 2.767015 19 H 3.003981 2.718627 2.129324 3.349090 3.841719 20 H 5.301395 4.668725 3.410778 3.828605 3.373133 21 H 6.417698 5.403553 3.916630 3.375683 2.136498 22 H 5.878543 4.661224 3.415174 2.132468 1.079296 23 N 4.140309 2.959374 2.506668 1.473847 2.426699 24 O 5.311034 4.102601 3.554549 2.308850 2.700146 25 O 3.715994 2.784273 2.857625 2.313446 3.452397 26 H 2.026749 1.086722 2.080033 2.614474 3.963661 27 H 2.866267 3.187630 3.237898 4.198715 4.973516 28 H 4.690190 5.370864 5.486871 6.544047 7.153753 29 H 7.405594 8.475850 8.980188 10.280251 11.008603 30 H 6.387137 7.578360 8.341690 9.663276 10.572994 31 H 6.392376 7.452627 8.005930 9.374665 10.136398 16 17 18 19 20 16 C 0.000000 17 C 1.390993 0.000000 18 C 2.407484 1.382310 0.000000 19 H 3.381200 2.134976 1.075234 0.000000 20 H 2.146963 1.082197 2.134949 2.455795 0.000000 21 H 1.081367 2.154635 3.390144 4.278495 2.484367 22 H 2.150733 3.382082 3.845847 4.920436 4.282915 23 N 3.706958 4.217689 3.751303 4.625432 5.299779 24 O 4.071321 4.876947 4.665021 5.611634 5.934705 25 O 4.627030 4.924852 4.211027 4.918556 5.986086 26 H 4.719533 4.452627 3.315498 3.639823 5.388186 27 H 4.954037 4.163536 3.240896 3.053512 4.616747 28 H 6.822571 5.809527 5.080056 4.516199 5.852097 29 H 10.560911 9.303321 8.461225 7.533429 9.110221 30 H 10.319419 9.103871 8.059583 7.150968 9.094771 31 H 9.683863 8.368825 7.457876 6.450019 8.184482 21 22 23 24 25 21 H 0.000000 22 H 2.484102 0.000000 23 N 4.562181 2.582685 0.000000 24 O 4.723139 2.370560 1.224314 0.000000 25 O 5.539004 3.682819 1.226707 2.164233 0.000000 26 H 5.775720 4.632006 2.569779 3.577721 2.383086 27 H 5.840936 5.861833 4.924917 6.100149 4.549484 28 H 7.551427 8.075134 7.367605 8.534332 6.976113 29 H 11.293041 12.026388 11.104272 12.312357 10.658383 30 H 11.170937 11.577288 10.321014 11.538661 9.769408 31 H 10.456265 11.189615 10.243724 11.430282 9.894544 26 27 28 29 30 26 H 0.000000 27 H 4.182217 0.000000 28 H 6.405648 2.448267 0.000000 29 H 9.414144 6.465102 4.403649 0.000000 30 H 8.405582 6.016556 4.447127 1.778015 0.000000 31 H 8.349988 6.003703 4.429404 1.778216 1.785735 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.256121 0.390008 -0.046931 2 8 0 5.110825 0.670965 0.745929 3 6 0 3.916354 0.133906 0.376246 4 6 0 2.824309 0.459768 1.184955 5 6 0 1.568738 -0.035149 0.903464 6 6 0 1.350781 -0.871574 -0.206529 7 6 0 2.449975 -1.163804 -1.014254 8 6 0 3.722785 -0.683880 -0.731979 9 1 0 4.543467 -0.946553 -1.382298 10 1 0 2.291800 -1.791426 -1.880959 11 7 0 0.161152 -1.487382 -0.661777 12 6 0 -1.070681 -1.117923 -0.691511 13 6 0 -1.824207 0.139025 -0.424092 14 6 0 -3.159638 0.127149 0.007795 15 6 0 -3.917018 1.282977 0.156502 16 6 0 -3.343664 2.511136 -0.102981 17 6 0 -2.022220 2.567670 -0.533621 18 6 0 -1.289013 1.407776 -0.700463 19 1 0 -0.280797 1.455587 -1.071062 20 1 0 -1.565595 3.524095 -0.752469 21 1 0 -3.922734 3.415405 0.024807 22 1 0 -4.940872 1.197180 0.487020 23 7 0 -3.832251 -1.132633 0.372167 24 8 0 -5.053534 -1.162612 0.291457 25 8 0 -3.159788 -1.996283 0.925984 26 1 0 -1.799114 -1.852118 -1.025139 27 1 0 0.747593 0.251679 1.539868 28 1 0 2.985124 1.116280 2.029694 29 1 0 7.081992 0.912131 0.427785 30 1 0 6.469448 -0.681371 -0.069087 31 1 0 6.131621 0.760149 -1.067457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9310604 0.1621519 0.1472412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1298.2250101079 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.19D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 9.46D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995450 -0.087961 -0.014048 -0.033840 Ang= -10.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.006090413 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285434 0.000186802 0.001299371 2 8 -0.001839797 0.000780798 -0.000795432 3 6 -0.001890579 -0.000597780 0.000217224 4 6 -0.000769242 0.001234661 -0.002146828 5 6 0.006477357 -0.003497469 0.007087241 6 6 0.006898108 -0.014938661 0.000922683 7 6 -0.001216547 0.005012487 -0.005453776 8 6 0.001151184 -0.002598575 0.000098327 9 1 0.000390031 -0.000326095 -0.000880900 10 1 0.000790769 0.001274369 -0.000258158 11 7 -0.000543730 -0.004574784 0.021458342 12 6 -0.002069999 0.005181046 -0.006243590 13 6 -0.016634810 -0.000428778 -0.003356533 14 6 0.005150768 -0.002931053 -0.004008462 15 6 0.003192481 0.001876322 0.000610664 16 6 -0.002237292 -0.001364777 -0.001398950 17 6 -0.001287468 -0.003187419 0.000617523 18 6 0.004701639 0.006297148 -0.001873126 19 1 -0.002504805 -0.000350791 -0.004806079 20 1 -0.000438048 -0.000542820 -0.000469829 21 1 -0.000648165 -0.000342752 0.000436851 22 1 0.000465313 0.000109193 0.000641274 23 7 -0.018477959 0.012762981 0.016608212 24 8 0.008398910 -0.005194699 -0.003433577 25 8 0.005973319 -0.002400173 -0.007519310 26 1 0.005962053 0.006001385 -0.010998963 27 1 0.000964103 0.001568063 0.004354854 28 1 -0.000358680 0.001138835 0.000500275 29 1 -0.000889922 0.000175240 -0.000335301 30 1 0.000573846 0.000495971 -0.000476163 31 1 0.000431729 -0.000818676 -0.000397865 ------------------------------------------------------------------- Cartesian Forces: Max 0.021458342 RMS 0.005378989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035169451 RMS 0.006049060 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.99D-02 DEPred=-1.32D-01 R= 2.27D-01 Trust test= 2.27D-01 RLast= 4.11D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.01005 0.01177 0.01417 0.01728 Eigenvalues --- 0.01763 0.01849 0.01957 0.02054 0.02097 Eigenvalues --- 0.02131 0.02167 0.02199 0.02206 0.02211 Eigenvalues --- 0.02212 0.02223 0.02231 0.02232 0.02249 Eigenvalues --- 0.02258 0.02278 0.02290 0.02293 0.02305 Eigenvalues --- 0.04397 0.10072 0.10665 0.15940 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.21998 0.21999 0.22478 0.22915 0.23036 Eigenvalues --- 0.24007 0.24451 0.24865 0.24921 0.24990 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.34559 Eigenvalues --- 0.34561 0.35148 0.35241 0.35307 0.35440 Eigenvalues --- 0.35801 0.35826 0.35831 0.35835 0.35893 Eigenvalues --- 0.36004 0.36113 0.36120 0.42156 0.42244 Eigenvalues --- 0.42341 0.42751 0.42817 0.44797 0.45984 Eigenvalues --- 0.45995 0.46477 0.46732 0.47249 0.48137 Eigenvalues --- 0.48676 0.48979 0.52799 0.70916 0.92787 Eigenvalues --- 0.93860 1.12000 RFO step: Lambda=-1.18980812D-02 EMin= 7.32783450D-03 Quartic linear search produced a step of -0.38410. Iteration 1 RMS(Cart)= 0.24103605 RMS(Int)= 0.02022530 Iteration 2 RMS(Cart)= 0.05414714 RMS(Int)= 0.00518698 Iteration 3 RMS(Cart)= 0.00169503 RMS(Int)= 0.00505135 Iteration 4 RMS(Cart)= 0.00002121 RMS(Int)= 0.00505133 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00505133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68532 -0.00004 -0.00015 0.00032 0.00017 2.68549 R2 2.05279 0.00097 -0.00039 0.00257 0.00218 2.05498 R3 2.06478 0.00087 -0.00031 0.00226 0.00195 2.06673 R4 2.06489 0.00099 -0.00037 0.00258 0.00222 2.06711 R5 2.57160 0.00167 -0.00007 0.00210 0.00202 2.57362 R6 2.64073 0.00191 -0.00033 0.00337 0.00304 2.64377 R7 2.62829 0.00391 0.00094 0.00280 0.00375 2.63204 R8 2.60524 0.00315 -0.00083 0.00583 0.00500 2.61025 R9 2.04445 0.00070 -0.00038 0.00209 0.00171 2.04615 R10 2.65854 -0.00369 -0.00238 0.00090 -0.00150 2.65705 R11 2.03667 0.00416 0.00250 0.00087 0.00337 2.04003 R12 2.63618 0.00429 -0.00167 0.00969 0.00801 2.64420 R13 2.67360 -0.01260 -0.00886 0.00556 -0.00330 2.67030 R14 2.62533 0.00086 -0.00137 0.00468 0.00331 2.62864 R15 2.04414 0.00054 -0.00023 0.00145 0.00122 2.04537 R16 2.04006 0.00097 -0.00039 0.00254 0.00215 2.04221 R17 2.43092 -0.03090 -0.00948 0.00024 -0.00924 2.42168 R18 2.81514 -0.00042 -0.01184 0.02796 0.01612 2.83126 R19 2.05361 0.00226 -0.00030 0.00456 0.00426 2.05786 R20 2.65239 0.00064 -0.00056 0.00191 0.00133 2.65372 R21 2.65407 -0.00202 -0.00285 0.00423 0.00137 2.65544 R22 2.62643 -0.00003 -0.00064 0.00153 0.00088 2.62731 R23 2.78517 0.00265 -0.00098 0.00684 0.00586 2.79103 R24 2.60785 0.00546 0.00055 0.00561 0.00617 2.61402 R25 2.03957 0.00075 -0.00024 0.00183 0.00159 2.04116 R26 2.62860 0.00172 0.00027 0.00187 0.00215 2.63075 R27 2.04349 0.00079 -0.00039 0.00225 0.00186 2.04535 R28 2.61219 0.00280 -0.00117 0.00648 0.00531 2.61750 R29 2.04506 0.00080 -0.00043 0.00239 0.00195 2.04701 R30 2.03190 0.00526 0.00327 0.00077 0.00404 2.03594 R31 2.31362 0.00230 -0.00062 0.00318 0.00255 2.31617 R32 2.31814 0.00107 -0.00055 0.00218 0.00163 2.31977 A1 1.84823 -0.00015 0.00009 -0.00071 -0.00061 1.84762 A2 1.94179 0.00024 -0.00008 0.00102 0.00094 1.94273 A3 1.94153 0.00021 -0.00005 0.00086 0.00081 1.94234 A4 1.90893 -0.00006 -0.00000 -0.00023 -0.00024 1.90869 A5 1.90917 -0.00000 -0.00005 0.00011 0.00006 1.90923 A6 1.91289 -0.00025 0.00008 -0.00104 -0.00096 1.91193 A7 2.06899 -0.00070 0.00016 -0.00200 -0.00184 2.06715 A8 2.02272 -0.00015 -0.00042 0.00027 -0.00014 2.02258 A9 2.17812 0.00015 -0.00089 0.00204 0.00115 2.17927 A10 2.08229 0.00000 0.00128 -0.00222 -0.00096 2.08133 A11 2.10580 0.00031 -0.00112 0.00333 0.00220 2.10799 A12 2.06828 0.00020 0.00048 -0.00027 0.00023 2.06850 A13 2.10906 -0.00051 0.00062 -0.00307 -0.00244 2.10662 A14 2.11254 -0.00147 -0.00210 0.00033 -0.00182 2.11072 A15 2.06893 0.00236 0.00324 0.00150 0.00474 2.07367 A16 2.10143 -0.00086 -0.00125 -0.00146 -0.00271 2.09872 A17 2.04802 0.00365 0.00524 -0.00341 0.00184 2.04985 A18 2.26911 -0.02132 -0.01348 -0.02011 -0.03351 2.23560 A19 1.96606 0.01768 0.00804 0.02353 0.03165 1.99771 A20 2.13163 -0.00233 -0.00386 0.00260 -0.00130 2.13032 A21 2.06037 0.00117 0.00219 -0.00177 0.00044 2.06081 A22 2.09117 0.00116 0.00166 -0.00080 0.00087 2.09204 A23 2.08579 -0.00011 0.00036 -0.00015 0.00016 2.08595 A24 2.11444 0.00031 -0.00011 0.00091 0.00078 2.11522 A25 2.08292 -0.00020 -0.00026 -0.00065 -0.00093 2.08200 A26 2.32899 -0.03517 -0.08353 0.10447 0.02094 2.34993 A27 2.37828 -0.02678 -0.05541 0.04864 -0.00676 2.37152 A28 2.04309 -0.00061 0.03443 -0.08713 -0.05269 1.99041 A29 1.86095 0.02732 0.02119 0.03840 0.05960 1.92055 A30 2.12864 0.00368 0.01597 -0.02530 -0.00943 2.11920 A31 2.13429 -0.00830 -0.02084 0.02897 0.00810 2.14239 A32 2.01613 0.00459 0.00564 -0.00183 0.00362 2.01975 A33 2.14643 -0.00232 -0.00449 0.00380 -0.00076 2.14567 A34 2.11474 0.00033 0.00404 -0.00786 -0.00379 2.11095 A35 2.02160 0.00199 0.00048 0.00403 0.00455 2.02615 A36 2.08701 -0.00055 0.00064 -0.00248 -0.00187 2.08514 A37 2.07556 0.00003 -0.00034 0.00039 0.00005 2.07562 A38 2.12052 0.00051 -0.00031 0.00202 0.00172 2.12225 A39 2.08183 0.00093 0.00119 0.00117 0.00233 2.08416 A40 2.09383 -0.00029 -0.00058 0.00006 -0.00053 2.09330 A41 2.10752 -0.00065 -0.00060 -0.00120 -0.00181 2.10571 A42 2.10269 -0.00119 -0.00078 -0.00071 -0.00152 2.10117 A43 2.09367 0.00081 0.00041 0.00115 0.00156 2.09523 A44 2.08675 0.00038 0.00039 -0.00037 0.00002 2.08677 A45 2.13192 -0.00146 -0.00218 0.00030 -0.00194 2.12998 A46 2.05478 0.00170 -0.00283 0.01092 0.00811 2.06289 A47 2.09630 -0.00024 0.00506 -0.01115 -0.00606 2.09024 A48 2.04864 0.00188 -0.00212 0.03370 -0.00286 2.04579 A49 2.05243 -0.00015 -0.00002 0.02422 -0.01025 2.04218 A50 2.16440 0.00199 -0.00131 0.03266 -0.00461 2.15979 D1 -3.14066 -0.00002 0.00001 -0.00082 -0.00081 -3.14148 D2 -1.06822 -0.00005 0.00001 -0.00098 -0.00096 -1.06918 D3 1.06993 -0.00005 0.00003 -0.00099 -0.00096 1.06897 D4 -3.12786 -0.00056 0.00132 -0.00724 -0.00592 -3.13378 D5 0.00249 0.00024 -0.00103 0.00211 0.00108 0.00357 D6 -3.13708 -0.00013 0.00015 -0.00236 -0.00224 -3.13933 D7 0.01507 -0.00028 0.00149 -0.00198 -0.00049 0.01458 D8 0.01510 -0.00089 0.00238 -0.01120 -0.00884 0.00626 D9 -3.11594 -0.00104 0.00372 -0.01082 -0.00709 -3.12302 D10 -3.13191 -0.00111 0.00133 -0.01776 -0.01646 3.13481 D11 0.00113 -0.00010 -0.00007 -0.00226 -0.00232 -0.00120 D12 -0.00192 -0.00029 -0.00111 -0.00810 -0.00924 -0.01116 D13 3.13112 0.00072 -0.00251 0.00741 0.00489 3.13602 D14 -0.00746 0.00076 0.00118 0.01660 0.01782 0.01037 D15 -3.12348 -0.00056 0.00524 0.00036 0.00563 -3.11785 D16 3.12333 0.00092 -0.00019 0.01622 0.01605 3.13938 D17 0.00730 -0.00039 0.00387 -0.00001 0.00386 0.01116 D18 -0.01299 0.00053 -0.00591 -0.00240 -0.00827 -0.02126 D19 3.13158 -0.00145 0.00712 -0.01021 -0.00298 3.12860 D20 3.10257 0.00191 -0.00996 0.01417 0.00420 3.10676 D21 -0.03605 -0.00007 0.00308 0.00637 0.00949 -0.02656 D22 0.02658 -0.00176 0.00720 -0.01737 -0.01020 0.01638 D23 -3.12276 -0.00131 0.00533 -0.01344 -0.00817 -3.13093 D24 -3.11748 -0.00018 -0.00406 -0.01096 -0.01488 -3.13236 D25 0.01637 0.00027 -0.00593 -0.00703 -0.01285 0.00352 D26 0.63947 -0.00137 -0.04450 -0.15884 -0.20340 0.43606 D27 -2.49926 -0.00326 -0.03194 -0.16632 -0.19820 -2.69747 D28 -0.01943 0.00171 -0.00372 0.02277 0.01906 -0.00037 D29 3.13056 0.00072 -0.00234 0.00754 0.00518 3.13574 D30 3.13004 0.00125 -0.00182 0.01878 0.01700 -3.13615 D31 -0.00316 0.00026 -0.00045 0.00355 0.00312 -0.00004 D32 0.14712 -0.00118 -0.05651 -0.06181 -0.11818 0.02894 D33 -3.04613 -0.00229 -0.04775 -0.06446 -0.11235 3.12471 D34 -2.65729 -0.00078 -0.01289 -0.09008 -0.10287 -2.76016 D35 0.58625 -0.00073 -0.02406 -0.11268 -0.13670 0.44955 D36 0.53230 0.00065 -0.02136 -0.08492 -0.10633 0.42598 D37 -2.50735 0.00070 -0.03253 -0.10752 -0.14015 -2.64750 D38 -3.04511 0.00131 -0.00396 0.00303 -0.00048 -3.04559 D39 0.12888 0.00144 -0.00512 0.00411 -0.00061 0.12827 D40 0.00101 0.00055 0.00544 0.02602 0.03141 0.03242 D41 -3.10819 0.00068 0.00429 0.02710 0.03128 -3.07691 D42 3.06607 -0.00072 0.00619 -0.00579 0.00086 3.06694 D43 -0.05457 -0.00058 0.00216 -0.00927 -0.00679 -0.06136 D44 0.02029 -0.00068 -0.00483 -0.02559 -0.03044 -0.01014 D45 -3.10035 -0.00054 -0.00886 -0.02908 -0.03809 -3.13844 D46 -0.02149 -0.00021 -0.00227 -0.01198 -0.01413 -0.03562 D47 3.13461 -0.00010 -0.00164 -0.00671 -0.00833 3.12628 D48 3.08930 -0.00036 -0.00111 -0.01321 -0.01415 3.07516 D49 -0.03778 -0.00025 -0.00048 -0.00794 -0.00834 -0.04612 D50 -2.71275 0.01020 -0.00775 0.25241 0.24007 -2.47267 D51 0.62176 -0.00998 0.00905 -0.23844 -0.22477 0.39700 D52 0.45904 0.01039 -0.00874 0.25340 0.24003 0.69907 D53 -2.48964 -0.00979 0.00807 -0.23745 -0.22481 -2.71444 D54 0.02075 -0.00001 -0.00174 -0.00393 -0.00571 0.01504 D55 -3.12577 0.00015 0.00069 0.00499 0.00563 -3.12013 D56 -3.13573 -0.00012 -0.00239 -0.00936 -0.01169 3.13576 D57 0.00093 0.00004 0.00004 -0.00043 -0.00035 0.00058 D58 -0.00017 -0.00012 0.00238 0.00409 0.00640 0.00624 D59 3.12791 0.00015 0.00358 0.01050 0.01409 -3.14118 D60 -3.13679 -0.00029 -0.00007 -0.00491 -0.00502 3.14137 D61 -0.00871 -0.00001 0.00113 0.00150 0.00267 -0.00605 D62 -0.02122 0.00053 0.00110 0.01150 0.01268 -0.00854 D63 3.09894 0.00042 0.00517 0.01532 0.02061 3.11955 D64 3.13384 0.00026 -0.00009 0.00510 0.00501 3.13885 D65 -0.02919 0.00014 0.00398 0.00892 0.01295 -0.01625 Item Value Threshold Converged? Maximum Force 0.035169 0.000450 NO RMS Force 0.006049 0.000300 NO Maximum Displacement 1.272189 0.001800 NO RMS Displacement 0.282658 0.001200 NO Predicted change in Energy=-1.228566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223870 0.449839 -0.590482 2 8 0 0.001279 0.288939 0.803824 3 6 0 1.082316 0.175163 1.624305 4 6 0 0.801709 0.009254 2.984818 5 6 0 1.822497 -0.113806 3.907200 6 6 0 3.169152 -0.063329 3.506020 7 6 0 3.429828 0.089310 2.139768 8 6 0 2.409204 0.208147 1.202149 9 1 0 2.661642 0.329678 0.158408 10 1 0 4.462989 0.119279 1.818541 11 7 0 4.323868 -0.157139 4.315080 12 6 0 4.584108 -0.680060 5.455724 13 6 0 3.821585 -1.467720 6.476933 14 6 0 4.235484 -1.522622 7.817715 15 6 0 3.618747 -2.329996 8.766797 16 6 0 2.521345 -3.089987 8.404057 17 6 0 2.064240 -3.047062 7.089811 18 6 0 2.705649 -2.256773 6.150344 19 1 0 2.355851 -2.246824 5.131384 20 1 0 1.205537 -3.637732 6.794637 21 1 0 2.023225 -3.705894 9.141636 22 1 0 3.999751 -2.332534 9.777502 23 7 0 5.344558 -0.677967 8.305453 24 8 0 6.114839 -1.177975 9.117189 25 8 0 5.595102 0.338233 7.663975 26 1 0 5.620913 -0.567592 5.769173 27 1 0 1.569790 -0.262789 4.946115 28 1 0 -0.234048 -0.032217 3.297699 29 1 0 -0.762581 0.518850 -1.042910 30 1 0 0.783921 1.365447 -0.800509 31 1 0 0.756260 -0.409022 -1.009364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421099 0.000000 3 C 2.391162 1.361901 0.000000 4 C 3.648394 2.340011 1.399022 0.000000 5 C 4.806500 3.620771 2.417226 1.381282 0.000000 6 C 5.071425 4.178680 2.820038 2.425222 1.406048 7 C 4.226395 3.685044 2.404972 2.761798 2.397621 8 C 2.836833 2.441985 1.392815 2.408632 2.786607 9 H 2.553039 2.737836 2.160324 3.398619 3.867077 10 H 4.887002 4.578787 3.386710 3.844123 3.374763 11 N 6.422067 5.586831 4.225915 3.768672 2.534778 12 C 7.539559 6.601625 5.260583 4.570238 3.216374 13 C 8.158979 7.061498 5.809532 4.847264 3.526041 14 C 9.522679 8.390764 7.154249 6.123263 4.806183 15 C 10.334957 9.129833 7.982763 6.843908 5.635042 16 C 9.935315 8.690882 7.661400 6.475384 5.437625 17 C 8.637255 7.409342 6.420177 5.271245 4.334910 18 C 7.676178 6.509957 5.388372 4.333638 3.225517 19 H 6.675110 5.540929 4.448317 3.480373 2.516518 20 H 8.497757 7.263527 6.425394 5.289452 4.597389 21 H 10.734147 9.463935 8.512237 7.293890 6.351591 22 H 11.379541 10.167930 9.015243 7.864604 6.642562 23 N 10.326231 9.260668 7.970714 7.029858 5.662845 24 O 11.471362 10.423027 9.126915 8.200294 6.833786 25 O 9.848789 8.851834 7.541183 6.706664 5.343243 26 H 8.402884 7.547757 6.191162 5.595544 4.254507 27 H 5.742233 4.463543 3.385832 2.123827 1.079538 28 H 3.944619 2.525458 2.139175 1.082778 2.146515 29 H 1.087447 2.011658 3.261258 4.350780 5.620185 30 H 1.093667 2.084533 2.717634 4.020979 5.042752 31 H 1.093867 2.084417 2.717314 4.016281 5.039506 6 7 8 9 10 6 C 0.000000 7 C 1.399248 0.000000 8 C 2.441114 1.391016 0.000000 9 H 3.408595 2.138615 1.080690 0.000000 10 H 2.134232 1.082361 2.146129 2.458691 0.000000 11 N 1.413064 2.364747 3.672835 4.503100 2.515645 12 C 2.486726 3.594420 4.859220 5.725120 3.725951 13 C 3.350270 4.624805 5.711978 6.670822 4.962921 14 C 4.675181 5.957053 7.077893 8.035731 6.223960 15 C 5.745929 7.057354 8.070258 9.060589 7.415521 16 C 5.794056 7.083402 7.921978 8.927739 7.578812 17 C 4.792395 6.017025 6.736464 7.733279 6.600454 18 C 3.466768 4.702474 5.536094 6.526481 5.243890 19 H 2.840937 3.944708 4.633424 5.609132 4.584038 20 H 5.239002 6.364441 6.893150 7.867663 7.034746 21 H 6.807467 8.087537 8.860256 9.868728 8.614645 22 H 6.720914 8.032753 9.084139 10.069999 8.340925 23 N 5.305161 6.501582 7.736823 8.636418 6.594906 24 O 6.434651 7.582855 8.848781 9.718916 7.594849 25 O 4.830640 5.938622 7.205697 8.058461 5.958080 26 H 3.374505 4.290100 5.636893 6.406486 4.173736 27 H 2.161392 3.385159 3.865705 4.946241 4.277650 28 H 3.409712 3.844420 3.381699 4.286156 4.926766 29 H 6.040713 5.281121 3.898339 3.633766 5.971109 30 H 5.126101 4.156269 2.826928 2.349079 4.684858 31 H 5.131300 4.160929 2.829118 2.353688 4.692120 11 12 13 14 15 11 N 0.000000 12 C 1.281499 0.000000 13 C 2.577503 1.498238 0.000000 14 C 3.760426 2.531886 1.404287 0.000000 15 C 5.003627 3.823273 2.455227 1.390315 0.000000 16 C 5.345130 4.330751 2.834815 2.395559 1.383278 17 C 4.599642 3.823960 2.440942 2.751011 2.396447 18 C 3.224172 2.548946 1.405196 2.378970 2.772172 19 H 2.984330 2.743187 2.136792 3.357657 3.849422 20 H 5.290247 4.685643 3.413735 3.834183 3.379818 21 H 6.417341 5.412923 3.917162 3.378393 2.139928 22 H 5.888586 4.663679 3.416636 2.133610 1.080136 23 N 4.151643 2.949448 2.507318 1.476948 2.433200 24 O 5.225890 3.999673 3.509119 2.310711 2.771353 25 O 3.616148 2.633515 2.795693 2.309757 3.498806 26 H 1.991277 1.088974 2.132777 2.651041 4.012541 27 H 2.827421 3.085438 2.977556 4.115724 4.803039 28 H 4.671752 5.318966 5.349426 6.529056 7.073532 29 H 7.418692 8.500395 9.028238 10.375883 11.114959 30 H 6.404587 7.600392 8.379462 9.722551 10.640765 31 H 6.414123 7.518194 8.158535 9.553137 10.366161 16 17 18 19 20 16 C 0.000000 17 C 1.392131 0.000000 18 C 2.409863 1.385121 0.000000 19 H 3.383593 2.135615 1.077375 0.000000 20 H 2.149793 1.083231 2.138340 2.454436 0.000000 21 H 1.082353 2.155395 3.393152 4.280379 2.486295 22 H 2.155405 3.388279 3.851845 4.929113 4.290531 23 N 3.714579 4.225030 3.755125 4.633400 5.307944 24 O 4.132498 4.900112 4.646347 5.582030 5.962037 25 O 4.663518 4.925126 4.168221 4.856880 5.986011 26 H 4.786691 4.532304 3.390780 3.726557 5.474749 27 H 4.566822 3.548533 2.591585 2.142105 3.865223 28 H 6.558738 5.362045 4.661336 3.869686 5.225008 29 H 10.632642 9.319217 8.454325 7.449530 9.087233 30 H 10.372732 9.130531 8.070183 7.120872 9.104712 31 H 9.945632 8.617813 7.646942 6.606436 8.457473 21 22 23 24 25 21 H 0.000000 22 H 2.489397 0.000000 23 N 4.571521 2.590951 0.000000 24 O 4.809603 2.498523 1.225665 0.000000 25 O 5.594350 3.761002 1.227570 2.163526 0.000000 26 H 5.845152 4.670106 2.553677 3.438857 2.100348 27 H 5.446372 5.790583 5.070147 6.236416 4.893988 28 H 7.262422 8.074921 7.524323 8.688359 7.292502 29 H 11.372518 12.161066 11.230379 12.385707 10.782514 30 H 11.229453 11.658084 10.387178 11.543327 9.790307 31 H 10.747900 11.427012 10.387041 11.482714 9.959899 26 27 28 29 30 26 H 0.000000 27 H 4.145109 0.000000 28 H 6.377726 2.454439 0.000000 29 H 9.398609 6.474515 4.407257 0.000000 30 H 8.384143 6.024320 4.448037 1.779650 0.000000 31 H 8.344972 6.012566 4.435480 1.780155 1.786932 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.316101 0.220787 -0.061061 2 8 0 5.146435 0.809341 0.491215 3 6 0 3.945211 0.214823 0.249588 4 6 0 2.828544 0.844031 0.810314 5 6 0 1.560842 0.325644 0.631014 6 6 0 1.359961 -0.853363 -0.108283 7 6 0 2.487119 -1.460617 -0.672776 8 6 0 3.767236 -0.943442 -0.503194 9 1 0 4.607039 -1.452034 -0.954808 10 1 0 2.342903 -2.363222 -1.252441 11 7 0 0.142270 -1.519848 -0.372436 12 6 0 -1.086569 -1.160904 -0.430331 13 6 0 -1.839362 0.125837 -0.280934 14 6 0 -3.205678 0.141302 0.043051 15 6 0 -3.960506 1.308261 0.080677 16 6 0 -3.348152 2.523180 -0.169223 17 6 0 -1.989706 2.554642 -0.471988 18 6 0 -1.257467 1.380340 -0.530323 19 1 0 -0.211318 1.414524 -0.785548 20 1 0 -1.499682 3.500383 -0.669065 21 1 0 -3.924319 3.438231 -0.122317 22 1 0 -5.010851 1.243410 0.324120 23 7 0 -3.914311 -1.102629 0.406165 24 8 0 -5.062592 -1.233188 -0.002076 25 8 0 -3.230547 -2.031117 0.827242 26 1 0 -1.772914 -1.967525 -0.683626 27 1 0 0.719346 0.849108 1.059115 28 1 0 2.978661 1.753362 1.378636 29 1 0 7.143702 0.851559 0.254760 30 1 0 6.467900 -0.793543 0.318674 31 1 0 6.272006 0.199669 -1.153834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9632988 0.1622687 0.1435622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1299.1664514082 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.28D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 9.23D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999191 0.040191 0.000896 0.001283 Ang= 4.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.001968410 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137418 0.000009955 -0.000036925 2 8 0.000225670 -0.000058871 0.000725832 3 6 -0.001226420 -0.000325621 0.000059236 4 6 -0.001020718 0.000220547 0.000589757 5 6 0.000740009 0.001224004 0.000626915 6 6 0.005469148 -0.007503411 0.006828446 7 6 -0.000965304 0.003422237 -0.000336900 8 6 0.001692251 -0.001008576 0.000620927 9 1 0.000193992 -0.000206411 -0.000097262 10 1 0.000252864 0.000749070 0.000546623 11 7 -0.001582277 -0.007507522 0.001708772 12 6 -0.000458396 0.000939898 -0.005288022 13 6 -0.009069764 0.006086907 -0.005637564 14 6 -0.007247577 0.004061470 0.009270688 15 6 0.000773382 0.002035064 -0.001298865 16 6 -0.000666780 -0.001257354 0.000314363 17 6 -0.000104667 -0.000848190 0.000054241 18 6 0.005721660 -0.000162829 -0.000472455 19 1 0.000088239 -0.002337862 -0.001642297 20 1 -0.000074867 0.000025323 -0.000051567 21 1 -0.000150964 -0.000183130 0.000000931 22 1 0.000316418 0.000028184 0.000748407 23 7 0.024730094 -0.017016242 -0.032042981 24 8 -0.007406347 0.003181044 0.014279687 25 8 -0.008910106 0.010670544 0.014851480 26 1 -0.000797059 0.001672278 -0.005205419 27 1 -0.000385096 0.003406610 0.001049654 28 1 -0.000300767 0.000630753 0.000010949 29 1 -0.000164413 -0.000004240 -0.000058818 30 1 0.000092222 0.000117294 -0.000041793 31 1 0.000098157 -0.000060922 -0.000076040 ------------------------------------------------------------------- Cartesian Forces: Max 0.032042981 RMS 0.005920232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020436851 RMS 0.004846817 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.12D-03 DEPred=-1.23D-03 R=-3.36D+00 Trust test=-3.36D+00 RLast= 6.35D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.00941 0.01360 0.01417 0.01733 Eigenvalues --- 0.01785 0.01905 0.02040 0.02078 0.02128 Eigenvalues --- 0.02167 0.02197 0.02199 0.02208 0.02211 Eigenvalues --- 0.02223 0.02230 0.02231 0.02246 0.02257 Eigenvalues --- 0.02278 0.02287 0.02290 0.02305 0.03123 Eigenvalues --- 0.08006 0.10064 0.10665 0.15244 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16022 Eigenvalues --- 0.21987 0.22000 0.22071 0.22573 0.22958 Eigenvalues --- 0.23873 0.24034 0.24469 0.24962 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.28705 0.31774 Eigenvalues --- 0.34560 0.34568 0.35292 0.35307 0.35457 Eigenvalues --- 0.35797 0.35823 0.35829 0.35867 0.35889 Eigenvalues --- 0.36023 0.36096 0.36121 0.36729 0.42201 Eigenvalues --- 0.42340 0.42606 0.42786 0.42885 0.44954 Eigenvalues --- 0.45996 0.46050 0.46568 0.46768 0.47265 Eigenvalues --- 0.48140 0.48728 0.49076 0.52814 0.74209 Eigenvalues --- 0.92800 0.93874 RFO step: Lambda=-1.67401443D-02 EMin= 7.22627173D-03 Quartic linear search produced a step of -0.59582. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.29317674 RMS(Int)= 0.01713734 Iteration 2 RMS(Cart)= 0.08741651 RMS(Int)= 0.00148393 Iteration 3 RMS(Cart)= 0.00247551 RMS(Int)= 0.00086816 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00086816 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68549 0.00024 -0.00010 0.00008 -0.00002 2.68546 R2 2.05498 0.00017 -0.00130 0.00130 0.00000 2.05498 R3 2.06673 0.00015 -0.00116 0.00120 0.00004 2.06677 R4 2.06711 0.00013 -0.00132 0.00133 0.00000 2.06711 R5 2.57362 -0.00062 -0.00121 0.00115 -0.00005 2.57357 R6 2.64377 0.00016 -0.00181 0.00197 0.00014 2.64391 R7 2.63204 0.00168 -0.00224 0.00479 0.00252 2.63456 R8 2.61025 0.00011 -0.00298 0.00280 -0.00017 2.61008 R9 2.04615 0.00027 -0.00102 0.00101 -0.00000 2.04615 R10 2.65705 0.00067 0.00089 -0.00365 -0.00272 2.65432 R11 2.04003 0.00063 -0.00201 0.00575 0.00374 2.04377 R12 2.64420 -0.00107 -0.00477 0.00342 -0.00133 2.64286 R13 2.67030 -0.00988 0.00197 -0.01827 -0.01630 2.65400 R14 2.62864 -0.00111 -0.00197 0.00025 -0.00174 2.62690 R15 2.04537 0.00010 -0.00073 0.00072 -0.00001 2.04536 R16 2.04221 0.00012 -0.00128 0.00124 -0.00004 2.04217 R17 2.42168 -0.01426 0.00551 -0.02399 -0.01849 2.40320 R18 2.83126 -0.00234 -0.00960 -0.00288 -0.01249 2.81877 R19 2.05786 -0.00208 -0.00254 0.00147 -0.00106 2.05680 R20 2.65372 0.00756 -0.00079 0.00446 0.00371 2.65743 R21 2.65544 -0.00124 -0.00081 -0.00291 -0.00368 2.65176 R22 2.62731 -0.00019 -0.00053 -0.00013 -0.00066 2.62666 R23 2.79103 0.00355 -0.00349 0.00557 0.00207 2.79310 R24 2.61402 0.00046 -0.00367 0.00536 0.00164 2.61565 R25 2.04116 0.00081 -0.00095 0.00143 0.00048 2.04164 R26 2.63075 -0.00135 -0.00128 0.00104 -0.00029 2.63045 R27 2.04535 0.00017 -0.00111 0.00106 -0.00005 2.04530 R28 2.61750 0.00011 -0.00317 0.00251 -0.00065 2.61685 R29 2.04701 0.00006 -0.00116 0.00101 -0.00016 2.04685 R30 2.03594 0.00150 -0.00241 0.00770 0.00529 2.04123 R31 2.31617 0.00350 -0.00152 0.00197 0.00045 2.31662 R32 2.31977 -0.00075 -0.00097 0.00030 -0.00067 2.31910 A1 1.84762 -0.00003 0.00037 -0.00041 -0.00004 1.84758 A2 1.94273 0.00001 -0.00056 0.00063 0.00007 1.94280 A3 1.94234 0.00006 -0.00048 0.00063 0.00015 1.94249 A4 1.90869 0.00001 0.00014 -0.00016 -0.00002 1.90867 A5 1.90923 0.00000 -0.00004 0.00003 -0.00001 1.90922 A6 1.91193 -0.00005 0.00057 -0.00072 -0.00015 1.91178 A7 2.06715 -0.00030 0.00110 -0.00147 -0.00037 2.06678 A8 2.02258 -0.00024 0.00009 -0.00073 -0.00064 2.02194 A9 2.17927 -0.00011 -0.00069 -0.00012 -0.00080 2.17847 A10 2.08133 0.00036 0.00057 0.00091 0.00143 2.08276 A11 2.10799 -0.00098 -0.00131 -0.00031 -0.00162 2.10638 A12 2.06850 0.00035 -0.00014 0.00091 0.00076 2.06927 A13 2.10662 0.00064 0.00145 -0.00054 0.00090 2.10752 A14 2.11072 0.00003 0.00109 -0.00315 -0.00203 2.10869 A15 2.07367 -0.00025 -0.00283 0.00573 0.00283 2.07650 A16 2.09872 0.00024 0.00162 -0.00228 -0.00074 2.09799 A17 2.04985 0.00099 -0.00109 0.00753 0.00619 2.05604 A18 2.23560 -0.00282 0.01997 -0.04043 -0.02079 2.21481 A19 1.99771 0.00186 -0.01886 0.03319 0.01396 2.01166 A20 2.13032 -0.00057 0.00078 -0.00516 -0.00437 2.12596 A21 2.06081 -0.00024 -0.00026 0.00192 0.00164 2.06244 A22 2.09204 0.00081 -0.00052 0.00329 0.00274 2.09478 A23 2.08595 0.00021 -0.00010 0.00059 0.00047 2.08642 A24 2.11522 0.00007 -0.00047 0.00059 0.00015 2.11537 A25 2.08200 -0.00028 0.00055 -0.00125 -0.00067 2.08133 A26 2.34993 -0.01241 -0.01248 -0.07793 -0.09041 2.25952 A27 2.37152 -0.01163 0.00403 -0.06801 -0.06415 2.30736 A28 1.99041 0.00077 0.03139 -0.00958 0.02165 2.01205 A29 1.92055 0.01077 -0.03551 0.07652 0.04084 1.96139 A30 2.11920 0.01218 0.00562 0.01805 0.02325 2.14246 A31 2.14239 -0.01101 -0.00482 -0.02625 -0.03131 2.11107 A32 2.01975 -0.00135 -0.00216 0.00655 0.00430 2.02404 A33 2.14567 -0.00279 0.00045 -0.00678 -0.00622 2.13945 A34 2.11095 0.01365 0.00226 0.01309 0.01528 2.12623 A35 2.02615 -0.01087 -0.00271 -0.00643 -0.00919 2.01697 A36 2.08514 0.00259 0.00111 0.00192 0.00306 2.08820 A37 2.07562 -0.00134 -0.00003 -0.00166 -0.00170 2.07392 A38 2.12225 -0.00125 -0.00103 -0.00028 -0.00132 2.12093 A39 2.08416 -0.00064 -0.00139 0.00156 0.00014 2.08430 A40 2.09330 0.00048 0.00031 -0.00008 0.00025 2.09355 A41 2.10571 0.00016 0.00108 -0.00147 -0.00037 2.10534 A42 2.10117 -0.00003 0.00091 -0.00235 -0.00141 2.09975 A43 2.09523 0.00006 -0.00093 0.00180 0.00086 2.09610 A44 2.08677 -0.00004 -0.00001 0.00054 0.00051 2.08728 A45 2.12998 0.00222 0.00116 -0.00090 0.00034 2.13032 A46 2.06289 -0.00004 -0.00483 0.00419 -0.00074 2.06215 A47 2.09024 -0.00219 0.00361 -0.00342 0.00010 2.09034 A48 2.04579 -0.00185 0.00170 -0.00130 0.00637 2.05216 A49 2.04218 0.01191 0.00611 0.00773 0.01981 2.06199 A50 2.15979 -0.00022 0.00275 0.00011 0.00884 2.16862 D1 -3.14148 -0.00002 0.00049 -0.00071 -0.00023 3.14148 D2 -1.06918 -0.00002 0.00057 -0.00081 -0.00023 -1.06941 D3 1.06897 -0.00004 0.00057 -0.00084 -0.00028 1.06870 D4 -3.13378 -0.00046 0.00353 -0.00958 -0.00604 -3.13981 D5 0.00357 0.00029 -0.00064 0.00493 0.00427 0.00784 D6 -3.13933 -0.00017 0.00134 -0.00282 -0.00153 -3.14086 D7 0.01458 -0.00065 0.00029 -0.00787 -0.00752 0.00706 D8 0.00626 -0.00087 0.00526 -0.01646 -0.01124 -0.00498 D9 -3.12302 -0.00135 0.00422 -0.02150 -0.01722 -3.14024 D10 3.13481 -0.00053 0.00981 -0.01623 -0.00647 3.12834 D11 -0.00120 -0.00002 0.00138 -0.00135 0.00007 -0.00112 D12 -0.01116 0.00024 0.00551 -0.00128 0.00416 -0.00700 D13 3.13602 0.00074 -0.00292 0.01360 0.01071 -3.13646 D14 0.01037 -0.00010 -0.01062 0.00752 -0.00298 0.00739 D15 -3.11785 -0.00174 -0.00336 -0.01834 -0.02149 -3.13934 D16 3.13938 0.00039 -0.00956 0.01269 0.00314 -3.14067 D17 0.01116 -0.00125 -0.00230 -0.01318 -0.01538 -0.00422 D18 -0.02126 0.00161 0.00493 0.01848 0.02344 0.00218 D19 3.12860 -0.00166 0.00177 -0.02861 -0.02636 3.10224 D20 3.10676 0.00326 -0.00250 0.04478 0.04221 -3.13421 D21 -0.02656 0.00000 -0.00566 -0.00231 -0.00759 -0.03415 D22 0.01638 -0.00227 0.00608 -0.03679 -0.03083 -0.01445 D23 -3.13093 -0.00164 0.00487 -0.02733 -0.02268 3.12957 D24 -3.13236 0.00053 0.00887 0.00359 0.01304 -3.11932 D25 0.00352 0.00116 0.00766 0.01305 0.02119 0.02471 D26 0.43606 0.00734 0.12119 0.04704 0.16811 0.60417 D27 -2.69747 0.00416 0.11809 0.00122 0.11942 -2.57804 D28 -0.00037 0.00137 -0.01135 0.02864 0.01736 0.01699 D29 3.13574 0.00088 -0.00309 0.01405 0.01094 -3.13650 D30 -3.13615 0.00073 -0.01013 0.01902 0.00907 -3.12709 D31 -0.00004 0.00024 -0.00186 0.00443 0.00265 0.00261 D32 0.02894 0.01214 0.07041 0.05928 0.12957 0.15851 D33 3.12471 0.01005 0.06694 0.02722 0.09428 -3.06420 D34 -2.76016 0.00215 0.06129 0.02168 0.08300 -2.67716 D35 0.44955 0.00551 0.08145 0.05185 0.13316 0.58271 D36 0.42598 0.00435 0.06335 0.05428 0.11777 0.54375 D37 -2.64750 0.00770 0.08351 0.08445 0.16793 -2.47957 D38 -3.04559 0.00296 0.00029 0.03038 0.03134 -3.01425 D39 0.12827 0.00330 0.00036 0.03504 0.03600 0.16427 D40 0.03242 -0.00059 -0.01872 0.00094 -0.01787 0.01454 D41 -3.07691 -0.00025 -0.01864 0.00561 -0.01322 -3.09012 D42 3.06694 -0.00216 -0.00052 -0.03030 -0.03018 3.03675 D43 -0.06136 -0.00076 0.00404 -0.01852 -0.01395 -0.07531 D44 -0.01014 0.00050 0.01813 -0.00223 0.01591 0.00577 D45 -3.13844 0.00190 0.02269 0.00955 0.03214 -3.10629 D46 -0.03562 0.00024 0.00842 -0.00059 0.00793 -0.02769 D47 3.12628 0.00010 0.00496 0.00055 0.00549 3.13177 D48 3.07516 0.00033 0.00843 -0.00470 0.00396 3.07912 D49 -0.04612 0.00019 0.00497 -0.00357 0.00152 -0.04460 D50 -2.47267 -0.01662 -0.14304 0.00808 -0.13501 -2.60768 D51 0.39700 0.02022 0.13392 0.03259 0.16663 0.56363 D52 0.69907 -0.01640 -0.14302 0.01247 -0.13067 0.56840 D53 -2.71444 0.02044 0.13394 0.03698 0.17097 -2.54347 D54 0.01504 0.00016 0.00340 0.00158 0.00490 0.01994 D55 -3.12013 -0.00015 -0.00335 0.00076 -0.00266 -3.12280 D56 3.13576 0.00031 0.00697 0.00039 0.00740 -3.14002 D57 0.00058 -0.00000 0.00021 -0.00042 -0.00016 0.00043 D58 0.00624 -0.00013 -0.00381 -0.00270 -0.00657 -0.00034 D59 -3.14118 -0.00056 -0.00840 -0.00365 -0.01197 3.13004 D60 3.14137 0.00019 0.00299 -0.00188 0.00104 -3.14078 D61 -0.00605 -0.00025 -0.00159 -0.00283 -0.00436 -0.01040 D62 -0.00854 -0.00019 -0.00755 0.00312 -0.00429 -0.01283 D63 3.11955 -0.00159 -0.01228 -0.00879 -0.02079 3.09876 D64 3.13885 0.00024 -0.00299 0.00406 0.00107 3.13992 D65 -0.01625 -0.00116 -0.00771 -0.00784 -0.01542 -0.03167 Item Value Threshold Converged? Maximum Force 0.020437 0.000450 NO RMS Force 0.004847 0.000300 NO Maximum Displacement 1.054193 0.001800 NO RMS Displacement 0.371519 0.001200 NO Predicted change in Energy=-1.084859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061712 0.298360 -0.294984 2 8 0 -0.011835 0.393961 1.120974 3 6 0 1.132552 0.233799 1.841684 4 6 0 0.998148 0.336293 3.230533 5 6 0 2.094928 0.191416 4.057445 6 6 0 3.371062 -0.053141 3.523970 7 6 0 3.490790 -0.141457 2.133363 8 6 0 2.390746 -0.011366 1.293517 9 1 0 2.529874 -0.091475 0.224841 10 1 0 4.473342 -0.318461 1.715327 11 7 0 4.574011 -0.176957 4.238133 12 6 0 4.782821 -0.674898 5.389531 13 6 0 3.911268 -1.450660 6.318807 14 6 0 4.099067 -1.455120 7.712457 15 6 0 3.382893 -2.290674 8.561547 16 6 0 2.420130 -3.136247 8.038144 17 6 0 2.200007 -3.154214 6.663800 18 6 0 2.937294 -2.333162 5.827206 19 1 0 2.787287 -2.382738 4.758650 20 1 0 1.456834 -3.819400 6.241391 21 1 0 1.847393 -3.776323 8.696709 22 1 0 3.582689 -2.250316 9.622536 23 7 0 5.044980 -0.532236 8.374388 24 8 0 5.587370 -0.917643 9.404004 25 8 0 5.212962 0.577929 7.879040 26 1 0 5.803338 -0.584477 5.756969 27 1 0 1.959039 0.273862 5.127220 28 1 0 0.015037 0.525638 3.642899 29 1 0 -0.951660 0.456210 -0.656512 30 1 0 0.719099 1.066706 -0.711687 31 1 0 0.409453 -0.690112 -0.608909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421086 0.000000 3 C 2.390861 1.361872 0.000000 4 C 3.647961 2.339580 1.399096 0.000000 5 C 4.805106 3.619715 2.416104 1.381194 0.000000 6 C 5.065546 4.173522 2.814845 2.422496 1.404608 7 C 4.224794 3.685104 2.405657 2.765012 2.400276 8 C 2.836135 2.442633 1.394147 2.410855 2.787100 9 H 2.552257 2.738428 2.161595 3.400493 3.867565 10 H 4.887157 4.580133 3.388486 3.847275 3.376736 11 N 6.413729 5.574282 4.213708 3.750397 2.512808 12 C 7.453175 6.507824 5.170823 4.472977 3.122454 13 C 7.849865 6.768370 5.532025 4.606181 3.333056 14 C 9.137507 7.985378 6.791070 5.736941 4.481826 15 C 9.806706 8.607763 7.522869 6.403724 5.301562 16 C 9.316635 8.137817 7.170160 6.098663 5.198563 17 C 8.057124 6.942962 5.989232 5.041372 4.242331 18 C 7.257761 6.187341 5.072551 4.198689 3.196112 19 H 6.336897 5.364497 4.253599 3.595732 2.756323 20 H 7.850255 6.791765 5.990910 5.152227 4.611228 21 H 10.032061 8.845325 7.973923 6.893034 6.109583 22 H 10.828215 9.601530 8.527348 7.363973 6.256655 23 N 10.033985 8.890514 7.653112 6.602305 5.278492 24 O 11.228620 10.083649 8.852113 7.793911 6.481732 25 O 9.665826 8.544227 7.295056 6.279463 4.947334 26 H 8.388790 7.501069 6.149413 5.506409 4.152433 27 H 5.744628 4.466406 3.388131 2.127118 1.081518 28 H 3.944712 2.525503 2.139716 1.082776 2.146974 29 H 1.087448 2.011617 3.261041 4.350316 5.619004 30 H 1.093689 2.084586 2.717422 4.019014 5.040204 31 H 1.093869 2.084512 2.716963 4.017634 5.039124 6 7 8 9 10 6 C 0.000000 7 C 1.398543 0.000000 8 C 2.436736 1.390095 0.000000 9 H 3.404896 2.137361 1.080668 0.000000 10 H 2.134620 1.082355 2.146961 2.459703 0.000000 11 N 1.404438 2.367422 3.669446 4.504699 2.528776 12 C 2.420736 3.543520 4.789533 5.664819 3.704403 13 C 3.171119 4.405537 5.443996 6.394689 4.773869 14 C 4.476489 5.763852 6.797468 7.770861 6.115361 15 C 5.512158 6.778815 7.681397 8.663994 7.207596 16 C 5.548656 6.706826 7.433420 8.386321 7.220361 17 C 4.565803 5.591752 6.225256 7.137884 6.139783 18 C 3.269793 4.330636 5.122869 6.047946 4.829701 19 H 2.700416 3.522838 4.217557 5.086410 4.045471 20 H 5.023281 5.877086 6.313063 7.158751 6.468474 21 H 6.552930 7.680529 8.323304 9.263716 8.221443 22 H 6.485744 7.780967 8.706674 9.699778 8.188363 23 N 5.153454 6.443493 7.579907 8.540207 6.686970 24 O 6.343042 7.606597 8.764687 9.710193 7.792036 25 O 4.770480 6.041208 7.188969 8.138416 6.272313 26 H 3.344334 4.321419 5.647711 6.446941 4.263158 27 H 2.161285 3.388500 3.868463 4.949004 4.279437 28 H 3.407643 3.847671 3.384074 4.288164 4.929961 29 H 6.035047 5.279771 3.897810 3.632881 5.971297 30 H 5.121304 4.151655 2.824445 2.344648 4.680110 31 H 5.124212 4.161216 2.829389 2.355778 4.696317 11 12 13 14 15 11 N 0.000000 12 C 1.271717 0.000000 13 C 2.527993 1.491631 0.000000 14 C 3.732318 2.544061 1.406253 0.000000 15 C 4.957668 3.825208 2.452487 1.389968 0.000000 16 C 5.276048 4.319224 2.832105 2.398143 1.384145 17 C 4.514844 3.800224 2.439167 2.755545 2.397158 18 C 3.138984 2.519399 1.403249 2.382193 2.770738 19 H 2.885964 2.701274 2.136865 3.362471 3.850357 20 H 5.195886 4.655722 3.411916 3.838652 3.380804 21 H 6.345769 5.401204 3.914424 3.380351 2.140837 22 H 5.854343 4.673392 3.414973 2.132460 1.080391 23 N 4.178114 2.999742 2.520757 1.478046 2.426863 24 O 5.316176 4.101489 3.551318 2.316303 2.730323 25 O 3.772839 2.819973 2.871220 2.324177 3.470425 26 H 1.996040 1.088412 2.155426 2.736146 4.078643 27 H 2.798534 2.990434 2.864446 3.775254 4.516504 28 H 4.651042 5.217640 5.123168 6.096228 6.592963 29 H 7.408880 8.409418 8.714316 9.960053 10.550182 30 H 6.395918 7.534712 8.121264 9.420721 10.215708 31 H 6.410982 7.423467 7.799640 9.134747 9.772431 16 17 18 19 20 16 C 0.000000 17 C 1.391976 0.000000 18 C 2.408454 1.384778 0.000000 19 H 3.384917 2.137679 1.080172 0.000000 20 H 2.150107 1.083147 2.138274 2.456140 0.000000 21 H 1.082328 2.155012 3.391850 4.281798 2.486560 22 H 2.155624 3.388652 3.850705 4.930273 4.291087 23 N 3.712650 4.230219 3.764812 4.647052 5.313183 24 O 4.101120 4.897468 4.671197 5.618387 5.956815 25 O 4.649766 4.948090 4.226480 4.938246 6.010565 26 H 4.812628 4.517731 3.358131 3.650609 5.439806 27 H 4.507208 3.764419 2.871156 2.807019 4.271812 28 H 6.205808 5.238439 4.635032 4.170002 5.264056 29 H 9.993586 8.749580 8.058732 7.166822 8.465385 30 H 9.854840 8.625954 7.696533 6.789746 8.530157 31 H 9.208579 7.884807 7.107262 6.109809 7.603687 21 22 23 24 25 21 H 0.000000 22 H 2.489398 0.000000 23 N 4.566460 2.578365 0.000000 24 O 4.760225 2.417131 1.225901 0.000000 25 O 5.563735 3.700883 1.227214 2.168508 0.000000 26 H 5.871921 4.759088 2.725568 3.668583 2.490566 27 H 5.399788 5.405144 4.551585 5.733702 4.272351 28 H 6.885158 7.496007 6.986159 8.143972 6.705673 29 H 10.641043 11.556143 10.885489 12.077266 10.529626 30 H 10.641706 11.224926 10.189535 11.400215 9.707435 31 H 9.908930 10.825254 10.110027 11.274795 9.834983 26 27 28 29 30 26 H 0.000000 27 H 3.988980 0.000000 28 H 6.261475 2.458810 0.000000 29 H 9.372607 6.477421 4.407296 0.000000 30 H 8.391627 6.021536 4.444196 1.779659 0.000000 31 H 8.344432 6.019438 4.439761 1.780154 1.786856 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.091607 0.470052 0.112826 2 8 0 4.886407 0.749556 0.812006 3 6 0 3.739693 0.145220 0.394248 4 6 0 2.585196 0.460158 1.119107 5 6 0 1.367219 -0.097054 0.781845 6 6 0 1.260422 -0.998709 -0.289852 7 6 0 2.425467 -1.312107 -0.997223 8 6 0 3.653243 -0.745659 -0.674633 9 1 0 4.526515 -1.013779 -1.251998 10 1 0 2.352009 -2.014991 -1.817011 11 7 0 0.102629 -1.671092 -0.713955 12 6 0 -1.106543 -1.277179 -0.713991 13 6 0 -1.727091 0.052868 -0.447802 14 6 0 -3.041454 0.197078 0.030946 15 6 0 -3.667637 1.433382 0.137989 16 6 0 -2.976765 2.582718 -0.204912 17 6 0 -1.670681 2.480740 -0.675383 18 6 0 -1.067304 1.240477 -0.799052 19 1 0 -0.067872 1.168127 -1.202379 20 1 0 -1.123634 3.372165 -0.957004 21 1 0 -3.453641 3.549371 -0.106915 22 1 0 -4.682913 1.473020 0.505259 23 7 0 -3.832340 -0.960997 0.497829 24 8 0 -5.049030 -0.911569 0.356213 25 8 0 -3.236069 -1.892804 1.029102 26 1 0 -1.837445 -2.020141 -1.027729 27 1 0 0.492105 0.167388 1.359711 28 1 0 2.666434 1.154457 1.946001 29 1 0 6.865041 1.050810 0.609881 30 1 0 6.345141 -0.592484 0.166622 31 1 0 6.023549 0.777300 -0.934798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9113698 0.1729763 0.1562405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1312.2030499505 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.22D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.30D-07 NBFU= 583 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999600 0.025783 0.005126 0.010443 Ang= 3.24 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999829 -0.015879 0.003691 0.008711 Ang= -2.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.015125001 A.U. after 16 cycles NFock= 16 Conv=0.12D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024608 0.000114789 0.000363238 2 8 -0.000515331 -0.000034291 -0.000273465 3 6 -0.000151210 -0.000188474 0.000341795 4 6 -0.000345532 0.000187027 -0.000157899 5 6 0.001350010 0.001049362 0.001894856 6 6 0.001378892 -0.005909913 -0.002116930 7 6 -0.001143692 0.001858259 0.000119685 8 6 0.000116174 -0.000840441 0.000217196 9 1 0.000012457 -0.000089397 -0.000145741 10 1 0.000384557 0.000657540 -0.000084546 11 7 -0.000477269 0.001119796 0.001648880 12 6 0.000636884 -0.000960246 0.003783935 13 6 -0.005711127 0.001265980 0.000372952 14 6 -0.000202877 -0.000117026 -0.000366797 15 6 0.000442675 0.000783120 0.000289482 16 6 -0.000551550 -0.000323024 -0.000381882 17 6 -0.000275482 -0.000924332 0.000641502 18 6 0.004407731 0.000439008 -0.001536680 19 1 -0.000649751 -0.000365497 -0.000490310 20 1 0.000056380 -0.000044929 -0.000115116 21 1 -0.000093842 -0.000058303 0.000130681 22 1 0.000069709 -0.000146694 0.000278259 23 7 0.001863867 0.003563974 0.000105491 24 8 -0.001042256 -0.001542201 -0.000982321 25 8 -0.001418203 -0.003068648 -0.002446937 26 1 0.001236285 0.001713614 -0.001286426 27 1 0.000599298 0.001155475 0.000534736 28 1 -0.000056758 0.000737308 -0.000032403 29 1 -0.000181685 0.000013147 -0.000081513 30 1 0.000117007 0.000111599 -0.000114977 31 1 0.000120030 -0.000156583 -0.000108745 ------------------------------------------------------------------- Cartesian Forces: Max 0.005909913 RMS 0.001397958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008013768 RMS 0.001713416 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -9.03D-03 DEPred=-1.08D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.5227D-01 8.6664D-01 Trust test= 8.33D-01 RLast= 2.89D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00725 0.01042 0.01355 0.01417 0.01734 Eigenvalues --- 0.01815 0.01923 0.02050 0.02100 0.02155 Eigenvalues --- 0.02168 0.02190 0.02199 0.02209 0.02211 Eigenvalues --- 0.02228 0.02231 0.02246 0.02256 0.02277 Eigenvalues --- 0.02284 0.02290 0.02305 0.02407 0.03904 Eigenvalues --- 0.07630 0.10063 0.10664 0.15795 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16266 Eigenvalues --- 0.21996 0.22026 0.22316 0.22559 0.22971 Eigenvalues --- 0.23740 0.24019 0.24469 0.24884 0.24996 Eigenvalues --- 0.25000 0.25000 0.25270 0.27927 0.34533 Eigenvalues --- 0.34560 0.34812 0.35269 0.35306 0.35499 Eigenvalues --- 0.35799 0.35821 0.35829 0.35864 0.35891 Eigenvalues --- 0.36026 0.36107 0.36122 0.41618 0.42204 Eigenvalues --- 0.42340 0.42713 0.42870 0.44123 0.45860 Eigenvalues --- 0.45956 0.46491 0.46745 0.47247 0.48133 Eigenvalues --- 0.48471 0.48928 0.52619 0.53219 0.78397 Eigenvalues --- 0.92887 0.93884 RFO step: Lambda=-5.31644117D-03 EMin= 7.25411920D-03 Quartic linear search produced a step of 0.14852. Iteration 1 RMS(Cart)= 0.32163646 RMS(Int)= 0.01548436 Iteration 2 RMS(Cart)= 0.09271586 RMS(Int)= 0.00101221 Iteration 3 RMS(Cart)= 0.00193765 RMS(Int)= 0.00017129 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00017129 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68546 -0.00006 0.00002 -0.00050 -0.00047 2.68499 R2 2.05498 0.00020 0.00032 -0.00139 -0.00107 2.05391 R3 2.06677 0.00019 0.00030 -0.00114 -0.00085 2.06592 R4 2.06711 0.00021 0.00033 -0.00133 -0.00100 2.06612 R5 2.57357 0.00048 0.00029 -0.00036 -0.00007 2.57350 R6 2.64391 0.00013 0.00047 -0.00235 -0.00189 2.64202 R7 2.63456 0.00077 0.00093 -0.00040 0.00050 2.63505 R8 2.61008 0.00044 0.00072 -0.00355 -0.00282 2.60726 R9 2.04615 0.00017 0.00025 -0.00114 -0.00089 2.04526 R10 2.65432 -0.00023 -0.00063 -0.00151 -0.00211 2.65222 R11 2.04377 0.00054 0.00106 0.00110 0.00216 2.04593 R12 2.64286 -0.00055 0.00099 -0.00921 -0.00820 2.63466 R13 2.65400 -0.00176 -0.00291 -0.00735 -0.01027 2.64374 R14 2.62690 0.00023 0.00023 -0.00288 -0.00266 2.62424 R15 2.04536 0.00027 0.00018 -0.00019 -0.00001 2.04535 R16 2.04217 0.00015 0.00031 -0.00153 -0.00122 2.04095 R17 2.40320 -0.00210 -0.00412 -0.00147 -0.00559 2.39760 R18 2.81877 -0.00071 0.00054 -0.02473 -0.02419 2.79459 R19 2.05680 0.00087 0.00047 0.00012 0.00060 2.05740 R20 2.65743 -0.00426 0.00075 -0.01634 -0.01562 2.64181 R21 2.65176 -0.00168 -0.00034 -0.00831 -0.00867 2.64309 R22 2.62666 -0.00035 0.00003 -0.00243 -0.00242 2.62424 R23 2.79310 -0.00252 0.00118 -0.01603 -0.01485 2.77825 R24 2.61565 0.00111 0.00116 -0.00135 -0.00018 2.61547 R25 2.04164 0.00028 0.00031 -0.00067 -0.00036 2.04128 R26 2.63045 0.00079 0.00028 0.00157 0.00188 2.63233 R27 2.04530 0.00016 0.00027 -0.00127 -0.00100 2.04430 R28 2.61685 0.00147 0.00069 -0.00096 -0.00025 2.61660 R29 2.04685 0.00003 0.00027 -0.00183 -0.00156 2.04529 R30 2.04123 0.00059 0.00139 0.00111 0.00250 2.04373 R31 2.31662 -0.00080 0.00045 -0.00401 -0.00357 2.31305 R32 2.31910 -0.00198 0.00014 -0.00452 -0.00438 2.31472 A1 1.84758 0.00002 -0.00010 0.00084 0.00074 1.84832 A2 1.94280 0.00004 0.00015 -0.00057 -0.00042 1.94238 A3 1.94249 0.00006 0.00014 -0.00031 -0.00017 1.94232 A4 1.90867 -0.00002 -0.00004 0.00006 0.00002 1.90869 A5 1.90922 -0.00001 0.00001 -0.00013 -0.00012 1.90911 A6 1.91178 -0.00008 -0.00017 0.00013 -0.00003 1.91175 A7 2.06678 -0.00017 -0.00033 0.00084 0.00051 2.06729 A8 2.02194 0.00002 -0.00012 -0.00021 -0.00031 2.02163 A9 2.17847 -0.00004 0.00005 -0.00205 -0.00198 2.17650 A10 2.08276 0.00002 0.00007 0.00224 0.00224 2.08500 A11 2.10638 -0.00036 0.00009 -0.00426 -0.00420 2.10218 A12 2.06927 0.00012 0.00015 0.00056 0.00070 2.06997 A13 2.10752 0.00024 -0.00023 0.00375 0.00352 2.11104 A14 2.10869 -0.00005 -0.00057 -0.00059 -0.00116 2.10753 A15 2.07650 0.00051 0.00112 0.00348 0.00456 2.08106 A16 2.09799 -0.00046 -0.00051 -0.00291 -0.00347 2.09452 A17 2.05604 0.00078 0.00119 0.00641 0.00733 2.06337 A18 2.21481 -0.00667 -0.00807 -0.01857 -0.02689 2.18792 A19 2.01166 0.00583 0.00677 0.01091 0.01730 2.02896 A20 2.12596 -0.00059 -0.00084 -0.00555 -0.00639 2.11957 A21 2.06244 0.00023 0.00031 0.00300 0.00330 2.06574 A22 2.09478 0.00036 0.00054 0.00255 0.00308 2.09786 A23 2.08642 0.00019 0.00009 0.00161 0.00164 2.08806 A24 2.11537 -0.00010 0.00014 -0.00154 -0.00138 2.11399 A25 2.08133 -0.00010 -0.00024 -0.00008 -0.00029 2.08104 A26 2.25952 -0.00801 -0.01032 -0.12664 -0.13696 2.12256 A27 2.30736 -0.00513 -0.01053 -0.06874 -0.07935 2.22802 A28 2.01205 0.00039 -0.00461 0.07370 0.06903 2.08108 A29 1.96139 0.00472 0.01492 -0.00326 0.01158 1.97297 A30 2.14246 -0.00280 0.00205 0.00216 0.00412 2.14658 A31 2.11107 0.00105 -0.00345 -0.01423 -0.01772 2.09336 A32 2.02404 0.00165 0.00118 0.00937 0.01027 2.03431 A33 2.13945 0.00135 -0.00104 0.00384 0.00266 2.14211 A34 2.12623 -0.00596 0.00171 -0.02963 -0.02786 2.09837 A35 2.01697 0.00461 -0.00069 0.02595 0.02533 2.04230 A36 2.08820 -0.00141 0.00018 -0.00688 -0.00685 2.08135 A37 2.07392 0.00080 -0.00024 0.00508 0.00483 2.07875 A38 2.12093 0.00061 0.00006 0.00209 0.00216 2.12309 A39 2.08430 -0.00017 0.00037 0.00074 0.00104 2.08534 A40 2.09355 0.00005 -0.00004 -0.00128 -0.00132 2.09222 A41 2.10534 0.00012 -0.00032 0.00053 0.00021 2.10555 A42 2.09975 0.00000 -0.00044 0.00282 0.00234 2.10209 A43 2.09610 0.00010 0.00036 -0.00120 -0.00082 2.09528 A44 2.08728 -0.00011 0.00008 -0.00159 -0.00149 2.08579 A45 2.13032 -0.00143 -0.00024 -0.00953 -0.00988 2.12044 A46 2.06215 0.00138 0.00109 0.00003 0.00112 2.06327 A47 2.09034 0.00005 -0.00088 0.00993 0.00905 2.09940 A48 2.05216 -0.00033 0.00052 -0.00333 -0.00343 2.04873 A49 2.06199 -0.00374 0.00142 -0.01879 -0.01800 2.04398 A50 2.16862 0.00411 0.00063 0.02149 0.02149 2.19011 D1 3.14148 -0.00003 -0.00015 -0.00164 -0.00179 3.13969 D2 -1.06941 -0.00002 -0.00018 -0.00137 -0.00154 -1.07096 D3 1.06870 -0.00006 -0.00018 -0.00182 -0.00200 1.06669 D4 -3.13981 -0.00035 -0.00178 -0.00565 -0.00741 3.13596 D5 0.00784 0.00006 0.00079 -0.00246 -0.00168 0.00616 D6 -3.14086 -0.00016 -0.00056 -0.00415 -0.00478 3.13755 D7 0.00706 -0.00041 -0.00119 -0.01261 -0.01372 -0.00666 D8 -0.00498 -0.00056 -0.00298 -0.00716 -0.01021 -0.01519 D9 -3.14024 -0.00080 -0.00361 -0.01563 -0.01915 3.12380 D10 3.12834 -0.00038 -0.00341 0.00428 0.00080 3.12914 D11 -0.00112 0.00005 -0.00033 0.00428 0.00400 0.00288 D12 -0.00700 0.00005 -0.00075 0.00758 0.00674 -0.00026 D13 -3.13646 0.00048 0.00232 0.00758 0.00994 -3.12652 D14 0.00739 0.00014 0.00220 -0.00738 -0.00500 0.00238 D15 -3.13934 -0.00055 -0.00236 -0.01088 -0.01297 3.13088 D16 -3.14067 0.00039 0.00285 0.00125 0.00413 -3.13654 D17 -0.00422 -0.00030 -0.00171 -0.00225 -0.00383 -0.00804 D18 0.00218 0.00076 0.00225 0.02085 0.02315 0.02533 D19 3.10224 -0.00086 -0.00436 -0.01731 -0.02100 3.08124 D20 -3.13421 0.00146 0.00689 0.02437 0.03115 -3.10306 D21 -0.03415 -0.00017 0.00028 -0.01379 -0.01300 -0.04715 D22 -0.01445 -0.00128 -0.00609 -0.02052 -0.02674 -0.04119 D23 3.12957 -0.00105 -0.00458 -0.01847 -0.02333 3.10625 D24 -3.11932 0.00044 -0.00027 0.01392 0.01443 -3.10489 D25 0.02471 0.00067 0.00124 0.01596 0.01785 0.04255 D26 0.60417 0.00349 -0.00524 0.19525 0.18986 0.79403 D27 -2.57804 0.00180 -0.01170 0.15786 0.14631 -2.43174 D28 0.01699 0.00089 0.00541 0.00650 0.01201 0.02900 D29 -3.13650 0.00046 0.00239 0.00649 0.00886 -3.12764 D30 -3.12709 0.00066 0.00387 0.00442 0.00853 -3.11855 D31 0.00261 0.00023 0.00086 0.00441 0.00539 0.00800 D32 0.15851 0.00438 0.00169 0.09044 0.09184 0.25035 D33 -3.06420 0.00434 -0.00268 0.12060 0.11821 -2.94599 D34 -2.67716 0.00112 -0.00295 0.09827 0.09523 -2.58193 D35 0.58271 0.00197 -0.00053 0.12600 0.12525 0.70795 D36 0.54375 0.00130 0.00170 0.06591 0.06783 0.61158 D37 -2.47957 0.00215 0.00413 0.09363 0.09784 -2.38173 D38 -3.01425 0.00010 0.00458 -0.01851 -0.01378 -3.02804 D39 0.16427 0.00003 0.00526 -0.02448 -0.01903 0.14524 D40 0.01454 -0.00073 0.00201 -0.04643 -0.04461 -0.03006 D41 -3.09012 -0.00080 0.00268 -0.05239 -0.04986 -3.13998 D42 3.03675 -0.00057 -0.00435 0.00961 0.00532 3.04207 D43 -0.07531 -0.00064 -0.00308 -0.00757 -0.01052 -0.08583 D44 0.00577 0.00051 -0.00216 0.03587 0.03369 0.03946 D45 -3.10629 0.00045 -0.00088 0.01869 0.01786 -3.08843 D46 -0.02769 0.00048 -0.00092 0.02843 0.02743 -0.00027 D47 3.13177 0.00020 -0.00042 0.01045 0.00996 -3.14146 D48 3.07912 0.00034 -0.00151 0.03298 0.03148 3.11060 D49 -0.04460 0.00006 -0.00101 0.01499 0.01401 -0.03059 D50 -2.60768 0.00030 0.01561 -0.09872 -0.08311 -2.69079 D51 0.56363 -0.00139 -0.00863 -0.07670 -0.08535 0.47828 D52 0.56840 0.00028 0.01624 -0.10394 -0.08769 0.48072 D53 -2.54347 -0.00141 -0.00800 -0.08193 -0.08993 -2.63341 D54 0.01994 0.00004 -0.00012 0.00245 0.00232 0.02226 D55 -3.12280 -0.00016 0.00044 -0.01019 -0.00970 -3.13250 D56 -3.14002 0.00033 -0.00064 0.02096 0.02028 -3.11975 D57 0.00043 0.00013 -0.00008 0.00832 0.00826 0.00868 D58 -0.00034 -0.00029 -0.00003 -0.01263 -0.01258 -0.01292 D59 3.13004 -0.00022 0.00032 -0.00981 -0.00939 3.12065 D60 -3.14078 -0.00009 -0.00059 0.00011 -0.00047 -3.14124 D61 -0.01040 -0.00001 -0.00025 0.00293 0.00272 -0.00768 D62 -0.01283 -0.00001 0.00124 -0.00759 -0.00626 -0.01909 D63 3.09876 0.00008 -0.00003 0.00969 0.00976 3.10853 D64 3.13992 -0.00008 0.00090 -0.01040 -0.00943 3.13049 D65 -0.03167 0.00000 -0.00037 0.00688 0.00659 -0.02508 Item Value Threshold Converged? Maximum Force 0.008014 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 1.193917 0.001800 NO RMS Displacement 0.407707 0.001200 NO Predicted change in Energy=-3.312621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085258 0.092558 0.133909 2 8 0 0.019869 0.417280 1.513139 3 6 0 1.222381 0.248205 2.129560 4 6 0 1.266000 0.590945 3.484292 5 6 0 2.435489 0.452617 4.203142 6 6 0 3.601815 -0.030699 3.590053 7 6 0 3.553736 -0.337017 2.230766 8 6 0 2.377104 -0.218804 1.502747 9 1 0 2.377228 -0.478084 0.454309 10 1 0 4.460527 -0.678222 1.748276 11 7 0 4.852662 -0.144686 4.206175 12 6 0 4.979131 -0.637685 5.368373 13 6 0 3.980758 -1.415507 6.133347 14 6 0 3.888847 -1.373456 7.527676 15 6 0 3.040082 -2.202232 8.249606 16 6 0 2.246416 -3.112087 7.572959 17 6 0 2.332808 -3.198313 6.185348 18 6 0 3.193417 -2.371433 5.483303 19 1 0 3.281071 -2.461333 4.409122 20 1 0 1.730671 -3.919960 5.648624 21 1 0 1.575375 -3.756752 8.124683 22 1 0 3.015918 -2.119873 9.326392 23 7 0 4.679822 -0.398337 8.292500 24 8 0 4.955576 -0.681777 9.450875 25 8 0 4.982123 0.643800 7.724221 26 1 0 5.932458 -0.542515 5.885520 27 1 0 2.449872 0.733356 5.248671 28 1 0 0.365948 0.967701 3.952636 29 1 0 -1.115647 0.299661 -0.143075 30 1 0 0.583822 0.709933 -0.471362 31 1 0 0.132610 -0.964184 -0.042794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420835 0.000000 3 C 2.390977 1.361836 0.000000 4 C 3.646828 2.338471 1.398096 0.000000 5 C 4.800257 3.615603 2.411049 1.379704 0.000000 6 C 5.055159 4.164685 2.805804 2.419434 1.403492 7 C 4.221803 3.684043 2.405815 2.768786 2.400888 8 C 2.834412 2.441572 1.394410 2.411798 2.783226 9 H 2.547964 2.734948 2.160471 3.399772 3.863075 10 H 4.885124 4.579831 3.389577 3.850913 3.377268 11 N 6.404896 5.560948 4.200670 3.731811 2.489881 12 C 7.319897 6.369463 5.038638 4.341270 3.002771 13 C 7.402702 6.355633 5.138763 4.291066 3.098940 14 C 8.521179 7.372271 6.235341 5.204532 4.061935 15 C 8.994351 7.833487 6.838395 5.801501 4.877256 16 C 8.428874 7.357674 6.478488 5.602754 4.909025 17 C 7.300465 6.344426 5.436999 4.774124 4.155595 18 C 6.740696 5.797459 4.689891 4.060377 3.191947 19 H 6.010988 5.225761 4.095877 3.772562 3.041142 20 H 7.057619 6.232234 5.478665 5.024790 4.658929 21 H 9.023710 7.972117 7.218433 6.366428 5.816963 22 H 9.950572 8.744162 7.785817 6.673895 5.762143 23 N 9.460950 8.266809 7.096037 5.979274 4.741730 24 O 10.621462 9.411524 8.270626 7.129719 5.930968 25 O 9.143033 7.953164 6.752213 5.638205 4.349700 26 H 8.348487 7.416039 6.075960 5.369027 4.006179 27 H 5.744414 4.467552 3.386880 2.129523 1.082660 28 H 3.943620 2.524655 2.138869 1.082306 2.147339 29 H 1.086883 2.011536 3.260966 4.349125 5.614585 30 H 1.093240 2.083731 2.717674 4.015810 5.034469 31 H 1.093341 2.083767 2.715992 4.017877 5.033741 6 7 8 9 10 6 C 0.000000 7 C 1.394203 0.000000 8 C 2.427375 1.388686 0.000000 9 H 3.395977 2.135386 1.080022 0.000000 10 H 2.132795 1.082352 2.147556 2.460598 0.000000 11 N 1.399006 2.372012 3.666388 4.507264 2.545525 12 C 2.329775 3.459295 4.678575 5.562679 3.657280 13 C 2.920554 4.071317 5.044429 5.975077 4.472429 14 C 4.170163 5.407749 6.318098 7.288292 5.849071 15 C 5.171318 6.322128 7.063543 8.011162 6.826973 16 C 5.214940 6.160286 6.725745 7.591460 6.689762 17 C 4.287157 5.031540 5.550332 6.344007 5.528621 18 C 3.038128 3.853268 4.598370 5.435230 4.292198 19 H 2.584905 3.054881 3.780623 4.515613 3.413313 20 H 4.781762 5.276628 5.595063 6.264620 5.759661 21 H 6.209090 7.095544 7.550489 8.380171 7.645915 22 H 6.132985 7.335920 8.076606 9.045289 7.848127 23 N 4.838416 6.165748 7.171854 8.169795 6.553877 24 O 6.050273 7.363014 8.368727 9.360960 7.718492 25 O 4.410390 5.760238 6.799776 7.803572 6.142615 26 H 3.311045 4.365520 5.652789 6.491677 4.393380 27 H 2.159113 3.387029 3.865728 4.945582 4.276453 28 H 3.405746 3.850860 3.384450 4.286471 4.932934 29 H 6.024935 5.276706 3.895748 3.627937 5.968851 30 H 5.113895 4.149458 2.824097 2.341913 4.677885 31 H 5.109243 4.155300 2.825251 2.349833 4.692608 11 12 13 14 15 11 N 0.000000 12 C 1.268758 0.000000 13 C 2.467629 1.478831 0.000000 14 C 3.670311 2.528372 1.397987 0.000000 15 C 4.885517 3.809097 2.445886 1.388688 0.000000 16 C 5.189722 4.295415 2.821136 2.392168 1.384049 17 C 4.426220 3.771908 2.428341 2.748309 2.398662 18 C 3.056559 2.491559 1.398663 2.378874 2.775711 19 H 2.806767 2.670068 2.134541 3.358310 3.856751 20 H 5.106876 4.626484 3.401490 3.830566 3.380866 21 H 6.256384 5.376930 3.902911 3.374710 2.139510 22 H 5.787194 4.660150 3.409191 2.134133 1.080201 23 N 4.097837 2.949135 2.487020 1.470189 2.438160 24 O 5.273133 4.082808 3.534773 2.305434 2.724692 25 O 3.607647 2.681834 2.788253 2.302869 3.485319 26 H 2.035786 1.088729 2.152363 2.750179 4.087714 27 H 2.762455 2.879450 2.782781 3.420990 4.239296 28 H 4.629502 5.085571 4.847889 5.538298 5.971885 29 H 7.398252 8.270489 8.264903 9.310462 9.693640 30 H 6.390049 7.432182 7.725209 8.902153 9.516786 31 H 6.403453 7.271595 7.290861 8.461019 8.874123 16 17 18 19 20 16 C 0.000000 17 C 1.392969 0.000000 18 C 2.410817 1.384646 0.000000 19 H 3.391734 2.144136 1.081495 0.000000 20 H 2.149817 1.082319 2.136561 2.463270 0.000000 21 H 1.081799 2.155593 3.393236 4.288695 2.486286 22 H 2.156652 3.390550 3.855401 4.936238 4.291637 23 N 3.715325 4.217633 3.740868 4.614443 5.299943 24 O 4.095427 4.886259 4.658515 5.602683 5.944993 25 O 4.649049 4.914146 4.160867 4.850290 5.975612 26 H 4.799693 4.483374 3.317991 3.590469 5.396134 27 H 4.497904 4.043401 3.201192 3.406138 4.725522 28 H 5.769537 5.119494 4.635444 4.523781 5.350521 29 H 9.081887 8.011031 7.573567 6.904833 7.710416 30 H 9.059976 7.914868 7.194641 6.414921 7.759215 31 H 8.190321 6.972945 6.471989 5.654540 6.609286 21 22 23 24 25 21 H 0.000000 22 H 2.489707 0.000000 23 N 4.576538 2.607910 0.000000 24 O 4.758152 2.417827 1.224014 0.000000 25 O 5.579530 3.751106 1.224898 2.176968 0.000000 26 H 5.859125 4.778479 2.717248 3.699385 2.385644 27 H 5.403448 5.008905 3.939327 5.093100 3.542409 28 H 6.417876 6.740378 6.269767 7.349564 5.969827 29 H 9.594369 10.611069 10.258343 11.395913 9.959698 30 H 9.737887 10.484221 9.737082 10.931600 9.301453 31 H 8.751439 9.870701 9.511806 10.652253 9.296769 26 27 28 29 30 26 H 0.000000 27 H 3.763220 0.000000 28 H 6.082994 2.465231 0.000000 29 H 9.312841 6.478576 4.406388 0.000000 30 H 8.401576 6.016766 4.436855 1.778845 0.000000 31 H 8.304273 6.020877 4.444108 1.779188 1.786038 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.714897 0.714999 0.310865 2 8 0 4.502994 0.690401 1.052118 3 6 0 3.422227 0.065665 0.507834 4 6 0 2.261069 0.068092 1.286538 5 6 0 1.108527 -0.533777 0.825037 6 6 0 1.079585 -1.161005 -0.430168 7 6 0 2.253363 -1.185628 -1.182127 8 6 0 3.413340 -0.566919 -0.734799 9 1 0 4.298957 -0.597001 -1.352233 10 1 0 2.242416 -1.697660 -2.135641 11 7 0 -0.010901 -1.857355 -0.962288 12 6 0 -1.189060 -1.389594 -0.908545 13 6 0 -1.597539 -0.004594 -0.589391 14 6 0 -2.792877 0.304524 0.066340 15 6 0 -3.234728 1.608582 0.247053 16 6 0 -2.469315 2.655221 -0.236973 17 6 0 -1.285795 2.381060 -0.918501 18 6 0 -0.866930 1.073697 -1.099054 19 1 0 0.036344 0.862196 -1.654928 20 1 0 -0.690065 3.191657 -1.317817 21 1 0 -2.799748 3.675399 -0.094357 22 1 0 -4.168152 1.780329 0.762861 23 7 0 -3.623653 -0.766896 0.634956 24 8 0 -4.821993 -0.547392 0.753326 25 8 0 -3.051708 -1.794314 0.977980 26 1 0 -2.028998 -2.033463 -1.164022 27 1 0 0.223409 -0.529050 1.448492 28 1 0 2.288351 0.548648 2.255923 29 1 0 6.428781 1.257428 0.925238 30 1 0 6.088795 -0.295864 0.127753 31 1 0 5.586869 1.235636 -0.641994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8316766 0.1966835 0.1793904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1340.5734027307 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.19D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.50D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999879 -0.008575 0.003558 0.012449 Ang= -1.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.016329124 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292909 0.000412860 0.001094674 2 8 -0.002028479 0.000188873 -0.001176871 3 6 0.000089142 -0.000292866 0.000338954 4 6 -0.000642265 -0.000184658 -0.001777114 5 6 0.003036785 0.000680276 0.003045942 6 6 -0.001345534 -0.000959031 -0.013001831 7 6 -0.001777095 0.001235614 -0.001101689 8 6 -0.001089809 -0.000685823 -0.000697143 9 1 -0.000122664 -0.000134184 -0.000685775 10 1 0.000355720 0.000289560 -0.000665553 11 7 0.002602258 0.005324069 0.009031815 12 6 0.001899639 -0.000927471 0.005668169 13 6 -0.003003476 -0.003679199 0.003524516 14 6 -0.001010818 -0.000296631 0.000841521 15 6 0.000496889 -0.001096034 0.001222945 16 6 0.000085096 0.000022096 -0.000112560 17 6 -0.000276675 -0.001063463 -0.000080448 18 6 0.000574208 -0.001290909 -0.000823513 19 1 -0.001182230 -0.000833592 0.000576312 20 1 -0.000238472 -0.000549175 -0.000218366 21 1 -0.000599515 -0.000148698 0.000086173 22 1 -0.000093493 0.000093403 0.000361902 23 7 -0.005691610 -0.002655141 -0.000200162 24 8 0.002249257 0.002080419 0.000983841 25 8 0.003190622 0.003198689 0.001750993 26 1 0.003613242 0.000296894 -0.007264317 27 1 0.000841504 0.000686229 -0.000082364 28 1 -0.000147776 0.000543925 0.000175218 29 1 -0.000580759 0.000114700 -0.000134475 30 1 0.000328359 0.000230828 -0.000439244 31 1 0.000175042 -0.000601562 -0.000241549 ------------------------------------------------------------------- Cartesian Forces: Max 0.013001831 RMS 0.002438464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021206573 RMS 0.003048749 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -1.20D-03 DEPred=-3.31D-03 R= 3.63D-01 Trust test= 3.63D-01 RLast= 4.47D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.01172 0.01416 0.01480 0.01735 Eigenvalues --- 0.01841 0.01967 0.02021 0.02085 0.02160 Eigenvalues --- 0.02166 0.02189 0.02199 0.02209 0.02211 Eigenvalues --- 0.02227 0.02230 0.02247 0.02259 0.02272 Eigenvalues --- 0.02280 0.02292 0.02305 0.02348 0.05139 Eigenvalues --- 0.07245 0.10066 0.10661 0.11929 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16019 0.16033 Eigenvalues --- 0.21377 0.22000 0.22025 0.22565 0.22941 Eigenvalues --- 0.23140 0.24000 0.24460 0.24844 0.24998 Eigenvalues --- 0.25000 0.25014 0.25196 0.31512 0.34531 Eigenvalues --- 0.34560 0.34846 0.35305 0.35339 0.35797 Eigenvalues --- 0.35816 0.35829 0.35848 0.35891 0.36009 Eigenvalues --- 0.36107 0.36121 0.36493 0.42140 0.42339 Eigenvalues --- 0.42707 0.42842 0.43727 0.44376 0.45950 Eigenvalues --- 0.46361 0.46531 0.47074 0.47338 0.48159 Eigenvalues --- 0.48389 0.48908 0.52727 0.60482 0.83747 Eigenvalues --- 0.93005 0.93875 RFO step: Lambda=-3.00971029D-03 EMin= 7.53934466D-03 Quartic linear search produced a step of -0.35831. Iteration 1 RMS(Cart)= 0.09572616 RMS(Int)= 0.00161666 Iteration 2 RMS(Cart)= 0.00581721 RMS(Int)= 0.00029543 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00029540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68499 -0.00032 0.00017 -0.00051 -0.00034 2.68465 R2 2.05391 0.00061 0.00038 0.00291 0.00329 2.05720 R3 2.06592 0.00058 0.00030 0.00275 0.00305 2.06898 R4 2.06612 0.00066 0.00036 0.00308 0.00344 2.06956 R5 2.57350 0.00205 0.00002 0.00450 0.00452 2.57802 R6 2.64202 0.00051 0.00068 0.00271 0.00344 2.64546 R7 2.63505 0.00061 -0.00018 0.00545 0.00526 2.64031 R8 2.60726 0.00262 0.00101 0.00706 0.00812 2.61539 R9 2.04526 0.00039 0.00032 0.00217 0.00248 2.04775 R10 2.65222 -0.00079 0.00076 -0.00293 -0.00216 2.65005 R11 2.04593 0.00011 -0.00077 0.00468 0.00391 2.04984 R12 2.63466 0.00309 0.00294 0.00691 0.00981 2.64448 R13 2.64374 0.00922 0.00368 0.00196 0.00563 2.64937 R14 2.62424 0.00236 0.00095 0.00499 0.00588 2.63012 R15 2.04535 0.00050 0.00000 0.00240 0.00241 2.04776 R16 2.04095 0.00070 0.00044 0.00286 0.00329 2.04424 R17 2.39760 0.00845 0.00200 -0.00559 -0.00358 2.39402 R18 2.79459 0.01108 0.00867 0.02283 0.03150 2.82608 R19 2.05740 -0.00026 -0.00021 0.00393 0.00372 2.06112 R20 2.64181 0.00488 0.00560 -0.00108 0.00451 2.64633 R21 2.64309 0.00326 0.00311 0.00026 0.00336 2.64645 R22 2.62424 0.00156 0.00087 0.00148 0.00235 2.62659 R23 2.77825 0.00292 0.00532 0.00161 0.00693 2.78519 R24 2.61547 0.00058 0.00006 0.00706 0.00713 2.62261 R25 2.04128 0.00037 0.00013 0.00261 0.00274 2.04402 R26 2.63233 0.00017 -0.00067 0.00316 0.00248 2.63481 R27 2.04430 0.00050 0.00036 0.00241 0.00277 2.04708 R28 2.61660 0.00112 0.00009 0.00771 0.00779 2.62439 R29 2.04529 0.00061 0.00056 0.00220 0.00276 2.04805 R30 2.04373 -0.00060 -0.00090 0.00446 0.00357 2.04730 R31 2.31305 0.00096 0.00128 0.00155 0.00283 2.31588 R32 2.31472 0.00270 0.00157 0.00025 0.00181 2.31654 A1 1.84832 -0.00008 -0.00027 -0.00044 -0.00071 1.84761 A2 1.94238 0.00019 0.00015 0.00146 0.00161 1.94399 A3 1.94232 0.00015 0.00006 0.00143 0.00149 1.94381 A4 1.90869 -0.00005 -0.00001 -0.00043 -0.00043 1.90826 A5 1.90911 -0.00003 0.00004 -0.00015 -0.00010 1.90900 A6 1.91175 -0.00018 0.00001 -0.00186 -0.00184 1.90990 A7 2.06729 -0.00019 -0.00018 -0.00236 -0.00254 2.06475 A8 2.02163 0.00039 0.00011 0.00067 0.00077 2.02239 A9 2.17650 0.00034 0.00071 0.00092 0.00161 2.17810 A10 2.08500 -0.00073 -0.00080 -0.00181 -0.00275 2.08226 A11 2.10218 0.00103 0.00151 0.00136 0.00284 2.10502 A12 2.06997 -0.00038 -0.00025 -0.00001 -0.00025 2.06971 A13 2.11104 -0.00065 -0.00126 -0.00138 -0.00263 2.10841 A14 2.10753 0.00020 0.00042 -0.00167 -0.00144 2.10609 A15 2.08106 0.00055 -0.00164 0.00940 0.00766 2.08872 A16 2.09452 -0.00075 0.00124 -0.00812 -0.00700 2.08752 A17 2.06337 -0.00097 -0.00263 0.00294 0.00002 2.06338 A18 2.18792 -0.00718 0.00964 -0.07333 -0.06366 2.12426 A19 2.02896 0.00809 -0.00620 0.06611 0.05961 2.08857 A20 2.11957 0.00049 0.00229 -0.00395 -0.00182 2.11774 A21 2.06574 0.00014 -0.00118 0.00267 0.00155 2.06729 A22 2.09786 -0.00063 -0.00110 0.00122 0.00019 2.09805 A23 2.08806 -0.00005 -0.00059 0.00112 0.00025 2.08831 A24 2.11399 -0.00011 0.00050 -0.00062 -0.00013 2.11386 A25 2.08104 0.00015 0.00011 -0.00084 -0.00072 2.08031 A26 2.12256 0.02121 0.04907 -0.00384 0.04523 2.16780 A27 2.22802 0.01180 0.02843 -0.02233 0.00578 2.23379 A28 2.08108 -0.01318 -0.02473 -0.06342 -0.08842 1.99266 A29 1.97297 0.00128 -0.00415 0.08387 0.07932 2.05229 A30 2.14658 0.00127 -0.00148 -0.00475 -0.00618 2.14040 A31 2.09336 0.00056 0.00635 -0.00237 0.00401 2.09737 A32 2.03431 -0.00190 -0.00368 0.00491 0.00127 2.03558 A33 2.14211 -0.00009 -0.00095 0.00252 0.00158 2.14369 A34 2.09837 0.00251 0.00998 -0.01453 -0.00455 2.09382 A35 2.04230 -0.00242 -0.00908 0.01204 0.00296 2.04525 A36 2.08135 0.00050 0.00245 -0.00493 -0.00244 2.07891 A37 2.07875 -0.00024 -0.00173 0.00267 0.00094 2.07969 A38 2.12309 -0.00026 -0.00077 0.00226 0.00149 2.12457 A39 2.08534 0.00042 -0.00037 0.00234 0.00198 2.08732 A40 2.09222 -0.00003 0.00047 -0.00025 0.00021 2.09243 A41 2.10555 -0.00038 -0.00007 -0.00203 -0.00212 2.10343 A42 2.10209 0.00027 -0.00084 0.00041 -0.00044 2.10166 A43 2.09528 -0.00022 0.00029 0.00068 0.00097 2.09625 A44 2.08579 -0.00006 0.00053 -0.00104 -0.00051 2.08528 A45 2.12044 0.00081 0.00354 -0.00501 -0.00147 2.11897 A46 2.06327 0.00104 -0.00040 0.01544 0.01505 2.07832 A47 2.09940 -0.00186 -0.00324 -0.01030 -0.01353 2.08587 A48 2.04873 0.00159 0.00123 0.00119 0.00213 2.05086 A49 2.04398 0.00381 0.00645 -0.00551 0.00065 2.04463 A50 2.19011 -0.00535 -0.00770 0.00321 -0.00477 2.18534 D1 3.13969 -0.00003 0.00064 -0.00349 -0.00285 3.13684 D2 -1.07096 -0.00003 0.00055 -0.00348 -0.00293 -1.07389 D3 1.06669 -0.00002 0.00072 -0.00382 -0.00310 1.06359 D4 3.13596 -0.00034 0.00266 -0.02198 -0.01935 3.11661 D5 0.00616 0.00001 0.00060 0.00008 0.00071 0.00687 D6 3.13755 -0.00007 0.00171 -0.00844 -0.00688 3.13066 D7 -0.00666 -0.00017 0.00492 -0.01962 -0.01464 -0.02130 D8 -0.01519 -0.00039 0.00366 -0.02925 -0.02574 -0.04093 D9 3.12380 -0.00049 0.00686 -0.04043 -0.03350 3.09029 D10 3.12914 -0.00035 -0.00029 -0.02486 -0.02530 3.10384 D11 0.00288 0.00003 -0.00143 0.00119 -0.00015 0.00273 D12 -0.00026 -0.00000 -0.00241 -0.00207 -0.00463 -0.00489 D13 -3.12652 0.00038 -0.00356 0.02397 0.02052 -3.10600 D14 0.00238 0.00014 0.00179 0.01599 0.01802 0.02040 D15 3.13088 -0.00025 0.00465 -0.01856 -0.01356 3.11732 D16 -3.13654 0.00024 -0.00148 0.02743 0.02595 -3.11059 D17 -0.00804 -0.00015 0.00137 -0.00712 -0.00563 -0.01367 D18 0.02533 0.00046 -0.00830 0.02810 0.01971 0.04504 D19 3.08124 -0.00008 0.00752 -0.03052 -0.02168 3.05956 D20 -3.10306 0.00085 -0.01116 0.06279 0.05116 -3.05190 D21 -0.04715 0.00031 0.00466 0.00416 0.00977 -0.03738 D22 -0.04119 -0.00086 0.00958 -0.06003 -0.05058 -0.09177 D23 3.10625 -0.00073 0.00836 -0.04926 -0.04125 3.06500 D24 -3.10489 0.00034 -0.00517 -0.00015 -0.00408 -3.10897 D25 0.04255 0.00047 -0.00639 0.01062 0.00525 0.04780 D26 0.79403 0.00216 -0.06803 0.02659 -0.04140 0.75263 D27 -2.43174 0.00125 -0.05242 -0.03362 -0.08609 -2.51782 D28 0.02900 0.00064 -0.00430 0.04738 0.04331 0.07230 D29 -3.12764 0.00027 -0.00318 0.02184 0.01865 -3.10899 D30 -3.11855 0.00051 -0.00306 0.03642 0.03382 -3.08474 D31 0.00800 0.00014 -0.00193 0.01087 0.00916 0.01716 D32 0.25035 0.00193 -0.03291 0.03086 -0.00343 0.24692 D33 -2.94599 -0.00034 -0.04235 -0.01238 -0.05335 -2.99934 D34 -2.58193 0.00049 -0.03412 0.02907 -0.00573 -2.58765 D35 0.70795 0.00118 -0.04488 0.04688 0.00137 0.70932 D36 0.61158 0.00305 -0.02430 0.07377 0.05011 0.66169 D37 -2.38173 0.00374 -0.03506 0.09158 0.05721 -2.32452 D38 -3.02804 0.00087 0.00494 0.01975 0.02463 -3.00340 D39 0.14524 0.00101 0.00682 0.01844 0.02518 0.17042 D40 -0.03006 0.00038 0.01598 0.00196 0.01802 -0.01204 D41 -3.13998 0.00052 0.01786 0.00064 0.01857 -3.12141 D42 3.04207 -0.00074 -0.00190 -0.02631 -0.02823 3.01384 D43 -0.08583 -0.00049 0.00377 -0.03729 -0.03360 -0.11943 D44 0.03946 -0.00034 -0.01207 -0.00885 -0.02091 0.01856 D45 -3.08843 -0.00009 -0.00640 -0.01983 -0.02628 -3.11472 D46 -0.00027 -0.00023 -0.00983 0.00339 -0.00639 -0.00666 D47 -3.14146 0.00002 -0.00357 0.00059 -0.00294 3.13878 D48 3.11060 -0.00028 -0.01128 0.00422 -0.00706 3.10354 D49 -0.03059 -0.00003 -0.00502 0.00142 -0.00361 -0.03420 D50 -2.69079 0.00071 0.02978 -0.08049 -0.05070 -2.74149 D51 0.47828 -0.00090 0.03058 -0.03884 -0.00827 0.47000 D52 0.48072 0.00081 0.03142 -0.08160 -0.05017 0.43055 D53 -2.63341 -0.00080 0.03222 -0.03995 -0.00774 -2.64114 D54 0.02226 0.00009 -0.00083 -0.00223 -0.00305 0.01921 D55 -3.13250 0.00022 0.00347 0.00248 0.00593 -3.12656 D56 -3.11975 -0.00016 -0.00727 0.00064 -0.00660 -3.12634 D57 0.00868 -0.00003 -0.00296 0.00535 0.00239 0.01108 D58 -0.01292 -0.00007 0.00451 -0.00444 0.00002 -0.01289 D59 3.12065 -0.00005 0.00337 0.00424 0.00755 3.12819 D60 -3.14124 -0.00020 0.00017 -0.00920 -0.00904 3.13290 D61 -0.00768 -0.00019 -0.00098 -0.00052 -0.00152 -0.00920 D62 -0.01909 0.00016 0.00224 0.01030 0.01251 -0.00658 D63 3.10853 -0.00007 -0.00350 0.02171 0.01813 3.12666 D64 3.13049 0.00015 0.00338 0.00166 0.00503 3.13552 D65 -0.02508 -0.00008 -0.00236 0.01307 0.01065 -0.01443 Item Value Threshold Converged? Maximum Force 0.021207 0.000450 NO RMS Force 0.003049 0.000300 NO Maximum Displacement 0.258122 0.001800 NO RMS Displacement 0.092150 0.001200 NO Predicted change in Energy=-2.280622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093745 0.194901 0.087053 2 8 0 0.012073 0.448358 1.480907 3 6 0 1.217954 0.244994 2.085567 4 6 0 1.273212 0.539957 3.452939 5 6 0 2.444913 0.357136 4.166492 6 6 0 3.605993 -0.103763 3.529279 7 6 0 3.561141 -0.319800 2.147386 8 6 0 2.373780 -0.190970 1.432767 9 1 0 2.372383 -0.395699 0.370553 10 1 0 4.474667 -0.606275 1.639798 11 7 0 4.828548 -0.204620 4.208068 12 6 0 4.955866 -0.665457 5.381252 13 6 0 3.959485 -1.447822 6.176014 14 6 0 3.876854 -1.368410 7.571692 15 6 0 3.066203 -2.207260 8.327399 16 6 0 2.295303 -3.163327 7.681097 17 6 0 2.364525 -3.280655 6.293484 18 6 0 3.186719 -2.438080 5.556776 19 1 0 3.239871 -2.551256 4.480632 20 1 0 1.775538 -4.032647 5.781444 21 1 0 1.648457 -3.814361 8.256605 22 1 0 3.049880 -2.095573 9.403144 23 7 0 4.639591 -0.336571 8.296808 24 8 0 4.892954 -0.545185 9.477556 25 8 0 4.903520 0.694616 7.688761 26 1 0 5.953389 -0.540582 5.804307 27 1 0 2.477192 0.611924 5.220377 28 1 0 0.382692 0.923088 3.937105 29 1 0 -1.126464 0.415000 -0.177802 30 1 0 0.574301 0.843852 -0.488521 31 1 0 0.125840 -0.852416 -0.145948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420657 0.000000 3 C 2.391050 1.364229 0.000000 4 C 3.649222 2.342599 1.399915 0.000000 5 C 4.807590 3.624831 2.418316 1.384003 0.000000 6 C 5.062231 4.173360 2.812236 2.421171 1.402346 7 C 4.227065 3.691903 2.411087 2.770969 2.404370 8 C 2.836992 2.447187 1.397193 2.413835 2.789038 9 H 2.551660 2.741603 2.164364 3.403635 3.870552 10 H 4.891144 4.588273 3.395520 3.853653 3.381160 11 N 6.432057 5.573350 4.212311 3.710126 2.449289 12 C 7.366636 6.394871 5.065812 4.328205 2.970896 13 C 7.496843 6.420404 5.207051 4.310738 3.096769 14 C 8.615649 7.438739 6.306377 5.233062 4.077175 15 C 9.146526 7.953268 6.956295 5.875574 4.926995 16 C 8.640297 7.529924 6.639826 5.712818 4.976795 17 C 7.526112 6.526903 5.608154 4.884335 4.214745 18 C 6.900137 5.917991 4.808764 4.117808 3.208800 19 H 6.160999 5.330546 4.200417 3.805193 3.031399 20 H 7.334334 6.456302 5.680547 5.155867 4.725074 21 H 9.265583 8.170595 7.399014 6.494313 5.896164 22 H 10.095454 8.857861 7.898173 6.745925 5.814146 23 N 9.491417 8.275660 7.115149 5.963546 4.728357 24 O 10.658162 9.421068 8.292859 7.111685 5.917304 25 O 9.110890 7.907234 6.721707 5.580792 4.308715 26 H 8.354384 7.414110 6.072108 5.347948 3.974637 27 H 5.756269 4.481875 3.398140 2.139763 1.084727 28 H 3.947170 2.528960 2.141417 1.083620 2.150738 29 H 1.088624 2.012137 3.263133 4.353888 5.624142 30 H 1.094855 2.085944 2.720082 4.014466 5.040360 31 H 1.095162 2.086053 2.716005 4.025811 5.043635 6 7 8 9 10 6 C 0.000000 7 C 1.399397 0.000000 8 C 2.433376 1.391798 0.000000 9 H 3.403612 2.139169 1.081765 0.000000 10 H 2.139451 1.083625 2.151526 2.464736 0.000000 11 N 1.401987 2.421982 3.705181 4.560240 2.623465 12 C 2.359547 3.538732 4.741607 5.643958 3.772735 13 C 2.989425 4.202494 5.156795 6.109766 4.642291 14 C 4.244267 5.533747 6.428997 7.420647 6.010457 15 C 5.266690 6.480743 7.216705 8.189905 7.019325 16 C 5.321319 6.349011 6.919732 7.817273 6.912701 17 C 4.390298 5.233419 5.759584 6.588182 5.767304 18 C 3.120188 4.031283 4.766322 5.633061 4.511877 19 H 2.651290 3.244479 3.951018 4.721410 3.657596 20 H 4.884562 5.493631 5.833298 6.546858 6.014861 21 H 6.320451 7.293344 7.760144 8.625610 7.877906 22 H 6.227267 7.487374 8.222623 9.216088 8.032282 23 N 4.883837 6.243295 7.229811 8.244347 6.664512 24 O 6.101895 7.453584 8.437436 9.450562 7.849149 25 O 4.429704 5.791188 6.805976 7.819950 6.202111 26 H 3.298003 4.375461 5.660935 6.509245 4.419735 27 H 2.155507 3.389148 3.873154 4.954502 4.277202 28 H 3.407406 3.853622 3.387812 4.291663 4.935670 29 H 6.033881 5.283945 3.900365 3.633161 5.976567 30 H 5.121704 4.150097 2.828485 2.346827 4.673914 31 H 5.116566 4.164655 2.825436 2.349961 4.707629 11 12 13 14 15 11 N 0.000000 12 C 1.266862 0.000000 13 C 2.484680 1.495499 0.000000 14 C 3.684304 2.540952 1.400375 0.000000 15 C 4.907679 3.824626 2.450133 1.389934 0.000000 16 C 5.218544 4.313611 2.824488 2.394786 1.387824 17 C 4.458964 3.792951 2.432483 2.752750 2.404442 18 C 3.082687 2.510555 1.400441 2.383352 2.782832 19 H 2.846908 2.704070 2.147029 3.370389 3.866020 20 H 5.142973 4.648936 3.406850 3.836492 3.388176 21 H 6.287595 5.396499 3.907712 3.378984 2.144245 22 H 5.807596 4.674786 3.414868 2.137023 1.081650 23 N 4.095230 2.951045 2.489014 1.473857 2.444578 24 O 5.280874 4.098552 3.547717 2.311380 2.724403 25 O 3.595757 2.679018 2.787409 2.307342 3.493491 26 H 1.981442 1.090697 2.221915 2.849728 4.180868 27 H 2.687078 2.793100 2.711639 3.377789 4.236545 28 H 4.594648 5.052025 4.840183 5.538082 6.022872 29 H 7.421723 8.310549 8.349130 9.395127 9.838351 30 H 6.423073 7.478661 7.818393 8.987101 9.656050 31 H 6.441472 7.342619 7.417449 8.596414 9.070774 16 17 18 19 20 16 C 0.000000 17 C 1.394284 0.000000 18 C 2.415232 1.388767 0.000000 19 H 3.392612 2.141188 1.083383 0.000000 20 H 2.152801 1.083781 2.141156 2.455789 0.000000 21 H 1.083266 2.156720 3.398452 4.287890 2.488016 22 H 2.162159 3.397663 3.864011 4.947208 4.300339 23 N 3.723618 4.225738 3.746326 4.628957 5.309504 24 O 4.102404 4.900415 4.676196 5.632606 5.961704 25 O 4.656885 4.918951 4.160115 4.857520 5.980731 26 H 4.876754 4.541722 3.363961 3.627410 5.445133 27 H 4.510071 4.039359 3.149463 3.336856 4.730661 28 H 5.862963 5.210723 4.667264 4.530999 5.468172 29 H 9.288445 8.229363 7.721982 7.040211 7.982217 30 H 9.260776 8.137079 7.358085 6.582135 8.033409 31 H 8.444496 7.237012 6.663661 5.829965 6.925991 21 22 23 24 25 21 H 0.000000 22 H 2.496551 0.000000 23 N 4.587321 2.616342 0.000000 24 O 4.764975 2.409597 1.225511 0.000000 25 O 5.590058 3.763010 1.225858 2.176466 0.000000 26 H 5.938336 4.878523 2.824934 3.823258 2.485781 27 H 5.431158 5.015381 3.878149 5.029749 3.462199 28 H 6.534804 6.789977 6.222133 7.293482 5.879201 29 H 9.834984 10.748924 10.277708 11.418463 9.915730 30 H 9.966443 10.611962 9.752025 10.950017 9.253775 31 H 9.038495 10.063827 9.587501 10.743910 9.306030 26 27 28 29 30 26 H 0.000000 27 H 3.708528 0.000000 28 H 6.054868 2.475993 0.000000 29 H 9.317890 6.493494 4.412275 0.000000 30 H 8.393505 6.022151 4.430481 1.781309 0.000000 31 H 8.334452 6.039089 4.459788 1.782028 1.787679 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.766171 0.705912 0.406348 2 8 0 4.524182 0.702464 1.096072 3 6 0 3.457234 0.092400 0.503988 4 6 0 2.267243 0.091809 1.241337 5 6 0 1.120561 -0.488932 0.728187 6 6 0 1.134172 -1.109352 -0.529378 7 6 0 2.347915 -1.172589 -1.223020 8 6 0 3.491644 -0.544060 -0.739348 9 1 0 4.403908 -0.589716 -1.318921 10 1 0 2.378643 -1.713831 -2.161293 11 7 0 0.013587 -1.788231 -1.028357 12 6 0 -1.175052 -1.357861 -0.945535 13 6 0 -1.631920 0.022467 -0.595558 14 6 0 -2.832384 0.271825 0.081019 15 6 0 -3.340069 1.552171 0.267801 16 6 0 -2.631463 2.638271 -0.226486 17 6 0 -1.439985 2.425731 -0.918755 18 6 0 -0.953260 1.137991 -1.101781 19 1 0 -0.033217 0.988685 -1.654002 20 1 0 -0.886345 3.267041 -1.319083 21 1 0 -3.008486 3.642570 -0.075813 22 1 0 -4.274920 1.676307 0.797527 23 7 0 -3.593851 -0.846399 0.665825 24 8 0 -4.792375 -0.676325 0.856855 25 8 0 -2.960893 -1.844496 0.991239 26 1 0 -1.933058 -2.076217 -1.260197 27 1 0 0.212761 -0.500822 1.321812 28 1 0 2.266503 0.546619 2.224892 29 1 0 6.462242 1.241409 1.049644 30 1 0 6.134290 -0.312008 0.241928 31 1 0 5.687367 1.224530 -0.555008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8189775 0.1927051 0.1764891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1333.7285879273 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.16D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.08D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999927 -0.009432 -0.000986 -0.007529 Ang= -1.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.017174601 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183033 0.000013939 -0.000152989 2 8 0.000288730 -0.000745265 -0.000252284 3 6 0.001513941 0.000587711 0.000795168 4 6 0.000124089 -0.000523417 0.000624490 5 6 -0.004364082 0.002271020 -0.002233543 6 6 -0.002565588 0.003660759 -0.001692772 7 6 0.001719018 -0.002424617 0.004174910 8 6 -0.000327383 0.001524023 0.000584744 9 1 0.000094488 0.000195987 0.000589276 10 1 -0.000498921 -0.000551368 -0.000152916 11 7 0.000824849 0.003172918 -0.008160636 12 6 0.001349192 -0.003409741 -0.000702402 13 6 0.004535426 -0.000744157 0.002094720 14 6 0.001206584 -0.001112114 -0.000582450 15 6 -0.000368335 -0.001489665 -0.000386310 16 6 0.000871574 0.000893314 0.000088690 17 6 0.000444389 0.001627662 0.000422775 18 6 -0.000208388 -0.001812682 -0.000224017 19 1 0.000663271 0.000182187 0.001639924 20 1 0.000332520 0.000232617 0.000302327 21 1 0.000354021 0.000279274 -0.000217817 22 1 -0.000147472 -0.000006266 -0.000736901 23 7 -0.009944081 0.000437882 0.002717991 24 8 0.003282627 0.000739272 -0.001736655 25 8 0.004152568 0.000495017 0.000943353 26 1 -0.002955543 -0.003183216 0.003926609 27 1 -0.000470689 -0.000106841 -0.001852801 28 1 0.000166854 -0.000307247 -0.000283169 29 1 0.000505081 -0.000162534 0.000069588 30 1 -0.000236210 -0.000208191 0.000278307 31 1 -0.000159497 0.000473742 0.000114793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009944081 RMS 0.002072225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009849450 RMS 0.002118374 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -8.45D-04 DEPred=-2.28D-03 R= 3.71D-01 Trust test= 3.71D-01 RLast= 2.67D-01 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00668 0.01034 0.01416 0.01577 0.01740 Eigenvalues --- 0.01852 0.01914 0.02096 0.02110 0.02158 Eigenvalues --- 0.02179 0.02201 0.02208 0.02211 0.02224 Eigenvalues --- 0.02230 0.02240 0.02259 0.02261 0.02279 Eigenvalues --- 0.02291 0.02303 0.02323 0.02360 0.04461 Eigenvalues --- 0.10051 0.10658 0.10852 0.15090 0.15991 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16015 0.16089 Eigenvalues --- 0.21857 0.22014 0.22410 0.22675 0.22945 Eigenvalues --- 0.23838 0.24120 0.24562 0.24938 0.24988 Eigenvalues --- 0.25001 0.25125 0.25306 0.32423 0.34553 Eigenvalues --- 0.34560 0.35140 0.35305 0.35343 0.35801 Eigenvalues --- 0.35819 0.35829 0.35890 0.35905 0.36020 Eigenvalues --- 0.36115 0.36124 0.36659 0.42190 0.42339 Eigenvalues --- 0.42784 0.43015 0.43931 0.44526 0.45950 Eigenvalues --- 0.46534 0.47014 0.47174 0.47542 0.48163 Eigenvalues --- 0.48616 0.49227 0.52755 0.58689 0.84179 Eigenvalues --- 0.93045 0.93902 RFO step: Lambda=-1.31423067D-03 EMin= 6.68392818D-03 Quartic linear search produced a step of -0.37887. Iteration 1 RMS(Cart)= 0.08466921 RMS(Int)= 0.00161538 Iteration 2 RMS(Cart)= 0.00351068 RMS(Int)= 0.00010951 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00010950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68465 -0.00032 0.00013 -0.00078 -0.00066 2.68400 R2 2.05720 -0.00053 -0.00125 -0.00028 -0.00153 2.05567 R3 2.06898 -0.00041 -0.00116 -0.00010 -0.00126 2.06772 R4 2.06956 -0.00051 -0.00130 -0.00018 -0.00148 2.06807 R5 2.57802 -0.00031 -0.00171 0.00130 -0.00041 2.57761 R6 2.64546 -0.00177 -0.00130 -0.00181 -0.00313 2.64233 R7 2.64031 -0.00148 -0.00199 -0.00068 -0.00267 2.63764 R8 2.61539 -0.00184 -0.00308 -0.00021 -0.00330 2.61209 R9 2.04775 -0.00037 -0.00094 -0.00028 -0.00122 2.04652 R10 2.65005 0.00292 0.00082 0.00161 0.00243 2.65248 R11 2.04984 -0.00184 -0.00148 -0.00140 -0.00288 2.04696 R12 2.64448 -0.00412 -0.00372 -0.00346 -0.00717 2.63731 R13 2.64937 0.00380 -0.00213 0.00892 0.00678 2.65615 R14 2.63012 -0.00082 -0.00223 0.00044 -0.00177 2.62835 R15 2.04776 -0.00020 -0.00091 0.00029 -0.00062 2.04714 R16 2.04424 -0.00062 -0.00125 -0.00032 -0.00156 2.04267 R17 2.39402 0.00985 0.00136 0.00909 0.01045 2.40447 R18 2.82608 -0.00100 -0.01193 0.00448 -0.00745 2.81863 R19 2.06112 -0.00154 -0.00141 -0.00263 -0.00404 2.05708 R20 2.64633 0.00154 -0.00171 0.00370 0.00200 2.64832 R21 2.64645 -0.00086 -0.00127 0.00010 -0.00117 2.64528 R22 2.62659 -0.00042 -0.00089 0.00053 -0.00036 2.62623 R23 2.78519 0.00082 -0.00263 0.00140 -0.00123 2.78396 R24 2.62261 -0.00238 -0.00270 -0.00203 -0.00474 2.61787 R25 2.04402 -0.00073 -0.00104 -0.00055 -0.00158 2.04244 R26 2.63481 -0.00141 -0.00094 -0.00124 -0.00219 2.63263 R27 2.04708 -0.00049 -0.00105 -0.00034 -0.00139 2.04569 R28 2.62439 -0.00166 -0.00295 -0.00100 -0.00395 2.62044 R29 2.04805 -0.00048 -0.00105 -0.00035 -0.00139 2.04666 R30 2.04730 -0.00162 -0.00135 -0.00172 -0.00307 2.04423 R31 2.31588 -0.00112 -0.00107 -0.00084 -0.00191 2.31397 R32 2.31654 0.00084 -0.00069 0.00063 -0.00006 2.31647 A1 1.84761 0.00012 0.00027 0.00032 0.00059 1.84820 A2 1.94399 -0.00011 -0.00061 0.00005 -0.00056 1.94344 A3 1.94381 -0.00000 -0.00056 0.00034 -0.00022 1.94359 A4 1.90826 0.00001 0.00016 -0.00007 0.00010 1.90836 A5 1.90900 -0.00007 0.00004 -0.00037 -0.00033 1.90867 A6 1.90990 0.00006 0.00070 -0.00028 0.00042 1.91032 A7 2.06475 0.00012 0.00096 0.00006 0.00102 2.06577 A8 2.02239 0.00010 -0.00029 0.00076 0.00047 2.02286 A9 2.17810 -0.00032 -0.00061 -0.00061 -0.00122 2.17688 A10 2.08226 0.00023 0.00104 -0.00006 0.00100 2.08325 A11 2.10502 -0.00088 -0.00108 -0.00135 -0.00243 2.10259 A12 2.06971 0.00025 0.00010 0.00006 0.00015 2.06987 A13 2.10841 0.00062 0.00100 0.00125 0.00225 2.11065 A14 2.10609 0.00069 0.00055 0.00109 0.00167 2.10776 A15 2.08872 -0.00086 -0.00290 0.00145 -0.00142 2.08730 A16 2.08752 0.00017 0.00265 -0.00258 0.00011 2.08762 A17 2.06338 -0.00089 -0.00001 0.00012 0.00018 2.06356 A18 2.12426 0.00787 0.02412 -0.00664 0.01748 2.14173 A19 2.08857 -0.00696 -0.02259 0.00696 -0.01555 2.07303 A20 2.11774 0.00014 0.00069 -0.00135 -0.00063 2.11711 A21 2.06729 0.00034 -0.00059 0.00290 0.00230 2.06960 A22 2.09805 -0.00048 -0.00007 -0.00152 -0.00161 2.09644 A23 2.08831 0.00076 -0.00010 0.00184 0.00178 2.09010 A24 2.11386 -0.00029 0.00005 -0.00104 -0.00101 2.11285 A25 2.08031 -0.00045 0.00027 -0.00061 -0.00036 2.07996 A26 2.16780 0.00895 -0.01714 -0.00068 -0.01782 2.14998 A27 2.23379 0.00710 -0.00219 0.00168 -0.00038 2.23341 A28 1.99266 0.00241 0.03350 0.00496 0.03855 2.03121 A29 2.05229 -0.00951 -0.03005 -0.00862 -0.03852 2.01377 A30 2.14040 0.00218 0.00234 0.01353 0.01587 2.15627 A31 2.09737 -0.00140 -0.00152 -0.01303 -0.01456 2.08281 A32 2.03558 -0.00081 -0.00048 -0.00037 -0.00084 2.03474 A33 2.14369 -0.00047 -0.00060 -0.00131 -0.00190 2.14179 A34 2.09382 0.00244 0.00173 0.00569 0.00741 2.10123 A35 2.04525 -0.00198 -0.00112 -0.00439 -0.00552 2.03973 A36 2.07891 0.00037 0.00092 0.00073 0.00165 2.08057 A37 2.07969 -0.00013 -0.00036 0.00013 -0.00024 2.07946 A38 2.12457 -0.00024 -0.00056 -0.00088 -0.00144 2.12313 A39 2.08732 0.00009 -0.00075 0.00028 -0.00046 2.08686 A40 2.09243 -0.00009 -0.00008 0.00006 -0.00002 2.09241 A41 2.10343 0.00000 0.00080 -0.00032 0.00049 2.10391 A42 2.10166 0.00053 0.00017 0.00099 0.00116 2.10282 A43 2.09625 -0.00034 -0.00037 -0.00084 -0.00121 2.09503 A44 2.08528 -0.00019 0.00019 -0.00015 0.00004 2.08532 A45 2.11897 0.00028 0.00056 -0.00018 0.00040 2.11936 A46 2.07832 -0.00065 -0.00570 0.00013 -0.00558 2.07274 A47 2.08587 0.00037 0.00513 0.00006 0.00519 2.09105 A48 2.05086 0.00119 -0.00081 0.00326 0.00226 2.05312 A49 2.04463 0.00299 -0.00025 0.01028 0.00984 2.05447 A50 2.18534 -0.00373 0.00181 -0.01171 -0.01009 2.17524 D1 3.13684 -0.00001 0.00108 -0.00116 -0.00008 3.13676 D2 -1.07389 0.00002 0.00111 -0.00102 0.00009 -1.07379 D3 1.06359 0.00001 0.00117 -0.00109 0.00008 1.06367 D4 3.11661 0.00008 0.00733 -0.00379 0.00355 3.12016 D5 0.00687 -0.00023 -0.00027 -0.00712 -0.00739 -0.00052 D6 3.13066 0.00003 0.00261 -0.00286 -0.00022 3.13044 D7 -0.02130 -0.00020 0.00555 -0.00816 -0.00264 -0.02394 D8 -0.04093 0.00031 0.00975 0.00026 0.01005 -0.03087 D9 3.09029 0.00008 0.01269 -0.00504 0.00763 3.09793 D10 3.10384 0.00066 0.00959 0.00821 0.01783 3.12167 D11 0.00273 0.00011 0.00006 0.00304 0.00306 0.00579 D12 -0.00489 0.00034 0.00175 0.00476 0.00655 0.00167 D13 -3.10600 -0.00021 -0.00777 -0.00041 -0.00822 -3.11422 D14 0.02040 -0.00048 -0.00683 -0.00376 -0.01066 0.00974 D15 3.11732 -0.00044 0.00514 -0.00495 0.00008 3.11739 D16 -3.11059 -0.00024 -0.00983 0.00166 -0.00817 -3.11876 D17 -0.01367 -0.00020 0.00213 0.00047 0.00257 -0.01110 D18 0.04504 0.00004 -0.00747 0.00228 -0.00518 0.03986 D19 3.05956 -0.00028 0.00821 0.00689 0.01471 3.07427 D20 -3.05190 0.00002 -0.01938 0.00337 -0.01588 -3.06779 D21 -0.03738 -0.00030 -0.00370 0.00798 0.00401 -0.03337 D22 -0.09177 0.00063 0.01916 0.00292 0.02211 -0.06966 D23 3.06500 0.00056 0.01563 0.00053 0.01625 3.08125 D24 -3.10897 -0.00017 0.00155 -0.00059 0.00059 -3.10838 D25 0.04780 -0.00023 -0.00199 -0.00298 -0.00528 0.04252 D26 0.75263 0.00379 0.01568 0.06104 0.07671 0.82934 D27 -2.51782 0.00392 0.03262 0.06521 0.09784 -2.41998 D28 0.07230 -0.00072 -0.01641 -0.00635 -0.02283 0.04947 D29 -3.10899 -0.00017 -0.00707 -0.00129 -0.00836 -3.11734 D30 -3.08474 -0.00065 -0.01281 -0.00388 -0.01684 -3.10158 D31 0.01716 -0.00010 -0.00347 0.00117 -0.00237 0.01479 D32 0.24692 0.00311 0.00130 -0.00031 0.00157 0.24849 D33 -2.99934 0.00264 0.02021 -0.02417 -0.00454 -3.00388 D34 -2.58765 0.00143 0.00217 0.05228 0.05474 -2.53292 D35 0.70932 0.00168 -0.00052 0.05139 0.05117 0.76049 D36 0.66169 0.00126 -0.01899 0.07612 0.05683 0.71852 D37 -2.32452 0.00151 -0.02167 0.07522 0.05327 -2.27126 D38 -3.00340 0.00036 -0.00933 0.01145 0.00210 -3.00131 D39 0.17042 0.00046 -0.00954 0.01182 0.00226 0.17268 D40 -0.01204 0.00006 -0.00683 0.01120 0.00437 -0.00767 D41 -3.12141 0.00016 -0.00704 0.01157 0.00454 -3.11687 D42 3.01384 0.00012 0.01069 -0.00582 0.00484 3.01868 D43 -0.11943 0.00028 0.01273 -0.00837 0.00436 -0.11507 D44 0.01856 0.00009 0.00792 -0.00797 -0.00005 0.01850 D45 -3.11472 0.00025 0.00996 -0.01051 -0.00053 -3.11525 D46 -0.00666 -0.00012 0.00242 -0.00663 -0.00422 -0.01088 D47 3.13878 0.00003 0.00111 -0.00086 0.00025 3.13904 D48 3.10354 -0.00014 0.00267 -0.00681 -0.00415 3.09939 D49 -0.03420 0.00001 0.00137 -0.00105 0.00032 -0.03388 D50 -2.74149 0.00310 0.01921 0.00033 0.01954 -2.72194 D51 0.47000 -0.00330 0.00313 -0.02628 -0.02315 0.44685 D52 0.43055 0.00317 0.01901 0.00064 0.01965 0.45020 D53 -2.64114 -0.00323 0.00293 -0.02597 -0.02304 -2.66418 D54 0.01921 0.00005 0.00116 -0.00151 -0.00035 0.01886 D55 -3.12656 0.00002 -0.00225 0.00397 0.00173 -3.12484 D56 -3.12634 -0.00011 0.00250 -0.00743 -0.00493 -3.13127 D57 0.01108 -0.00014 -0.00091 -0.00195 -0.00286 0.00822 D58 -0.01289 0.00009 -0.00001 0.00454 0.00454 -0.00835 D59 3.12819 -0.00015 -0.00286 0.00247 -0.00038 3.12781 D60 3.13290 0.00012 0.00342 -0.00098 0.00245 3.13535 D61 -0.00920 -0.00012 0.00057 -0.00305 -0.00247 -0.01167 D62 -0.00658 -0.00017 -0.00474 0.00038 -0.00436 -0.01094 D63 3.12666 -0.00034 -0.00687 0.00294 -0.00393 3.12273 D64 3.13552 0.00006 -0.00190 0.00244 0.00054 3.13605 D65 -0.01443 -0.00011 -0.00403 0.00500 0.00097 -0.01346 Item Value Threshold Converged? Maximum Force 0.009849 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.343859 0.001800 NO RMS Displacement 0.086027 0.001200 NO Predicted change in Energy=-1.162661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114871 0.151306 0.145984 2 8 0 0.019447 0.485434 1.519882 3 6 0 1.227496 0.284361 2.120478 4 6 0 1.309961 0.655533 3.466050 5 6 0 2.486259 0.480607 4.170576 6 6 0 3.622079 -0.060744 3.548459 7 6 0 3.545811 -0.371486 2.190031 8 6 0 2.356669 -0.231363 1.482359 9 1 0 2.330691 -0.503501 0.436562 10 1 0 4.435536 -0.736163 1.691095 11 7 0 4.860335 -0.183465 4.202146 12 6 0 4.985599 -0.670645 5.370881 13 6 0 3.983342 -1.452284 6.151435 14 6 0 3.847039 -1.365162 7.543500 15 6 0 3.023696 -2.215114 8.272248 16 6 0 2.292815 -3.184508 7.605026 17 6 0 2.412389 -3.305357 6.222310 18 6 0 3.248320 -2.457299 5.511758 19 1 0 3.346329 -2.572119 4.440583 20 1 0 1.854284 -4.068902 5.694577 21 1 0 1.636149 -3.842256 8.160033 22 1 0 2.963819 -2.097967 9.345023 23 7 0 4.558226 -0.318572 8.297958 24 8 0 4.785487 -0.527691 9.482871 25 8 0 4.854518 0.711412 7.702986 26 1 0 5.972180 -0.592608 5.824232 27 1 0 2.541276 0.793886 5.206028 28 1 0 0.438371 1.092355 3.937590 29 1 0 -1.144016 0.384655 -0.118124 30 1 0 0.562287 0.744219 -0.476239 31 1 0 0.071107 -0.913463 -0.025304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420309 0.000000 3 C 2.391293 1.364012 0.000000 4 C 3.647908 2.341352 1.398261 0.000000 5 C 4.803297 3.620962 2.413689 1.382257 0.000000 6 C 5.058320 4.170419 2.809316 2.421928 1.403630 7 C 4.225167 3.690346 2.410302 2.771646 2.402347 8 C 2.835638 2.444956 1.395779 2.411890 2.783919 9 H 2.548330 2.737411 2.161791 3.400449 3.864651 10 H 4.886837 4.585133 3.393723 3.854413 3.380537 11 N 6.427846 5.574599 4.213041 3.721681 2.465405 12 C 7.347786 6.389787 5.059693 4.347119 3.002134 13 C 7.445287 6.396757 5.182590 4.336030 3.146606 14 C 8.527582 7.372866 6.244365 5.210142 4.078628 15 C 9.026999 7.868476 6.878806 5.854660 4.937556 16 C 8.518328 7.460942 6.576338 5.730884 5.026523 17 C 7.433526 6.496853 5.578088 4.949845 4.306807 18 C 6.848898 5.917801 4.806371 4.199033 3.318252 19 H 6.151466 5.380267 4.246389 3.938813 3.183042 20 H 7.243936 6.444896 5.667269 5.251943 4.839421 21 H 9.123574 8.089144 7.326131 6.509223 5.943535 22 H 9.957906 8.750778 7.802842 6.699203 5.801035 23 N 9.408151 8.196905 7.044043 5.903172 4.686898 24 O 10.566552 9.335457 8.217272 7.048506 5.875678 25 O 9.061834 7.852372 6.670986 5.524367 4.259089 26 H 8.357518 7.424596 6.082671 5.371700 4.004749 27 H 5.750833 4.476878 3.392087 2.136072 1.083205 28 H 3.945622 2.527680 2.139502 1.082974 2.149969 29 H 1.087816 2.011682 3.262739 4.352204 5.619702 30 H 1.094189 2.084740 2.719726 4.013542 5.036273 31 H 1.094377 2.084989 2.715953 4.023191 5.038035 6 7 8 9 10 6 C 0.000000 7 C 1.395602 0.000000 8 C 2.428815 1.390860 0.000000 9 H 3.398179 2.137427 1.080937 0.000000 10 H 2.137218 1.083298 2.149437 2.461373 0.000000 11 N 1.405576 2.410795 3.697009 4.547652 2.606013 12 C 2.356351 3.504325 4.714324 5.605709 3.721248 13 C 2.973614 4.129441 5.092837 6.024219 4.540037 14 C 4.208618 5.453234 6.343827 7.317810 5.915455 15 C 5.226237 6.376906 7.105124 8.050332 6.891455 16 C 5.289667 6.229387 6.797955 7.653503 6.749831 17 C 4.374968 5.113856 5.649750 6.428993 5.588004 18 C 3.120531 3.933572 4.688911 5.515159 4.355370 19 H 2.679353 3.153976 3.899956 4.619836 3.480918 20 H 4.878140 5.367866 5.720304 6.370696 5.813594 21 H 6.285728 7.164774 7.625551 8.442848 7.702697 22 H 6.179299 7.383316 8.103969 9.072146 7.912210 23 N 4.847740 6.191491 7.162880 8.172983 6.621183 24 O 6.065378 7.399103 8.366311 9.373490 7.802416 25 O 4.401730 5.768714 6.769363 7.787595 6.197890 26 H 3.314362 4.375338 5.661650 6.503489 4.411881 27 H 2.155473 3.385768 3.866643 4.947258 4.275982 28 H 3.408381 3.853956 3.385300 4.287753 4.936349 29 H 6.029749 5.281458 3.898181 3.629062 5.971675 30 H 5.119422 4.153938 2.829782 2.348885 4.678773 31 H 5.109630 4.156322 2.821719 2.342458 4.693155 11 12 13 14 15 11 N 0.000000 12 C 1.272391 0.000000 13 C 2.485709 1.491557 0.000000 14 C 3.686167 2.549302 1.401433 0.000000 15 C 4.905769 3.827842 2.449627 1.389743 0.000000 16 C 5.213253 4.308363 2.823368 2.393620 1.385315 17 C 4.451934 3.779953 2.430390 2.751021 2.400952 18 C 3.079610 2.496020 1.399821 2.383108 2.780183 19 H 2.838087 2.677362 2.141689 3.366831 3.861761 20 H 5.134230 4.632285 3.404158 3.834032 3.383555 21 H 6.280685 5.390483 3.905861 3.377003 2.141372 22 H 5.806141 4.681735 3.413991 2.136016 1.080812 23 N 4.109160 2.978989 2.494665 1.473208 2.439736 24 O 5.292462 4.119337 3.549194 2.311537 2.723401 25 O 3.613408 2.714032 2.801399 2.313570 3.498645 26 H 2.008671 1.088558 2.191251 2.840589 4.161594 27 H 2.709433 2.854249 2.831719 3.439518 4.323021 28 H 4.609932 5.083284 4.893171 5.537237 6.034278 29 H 7.418876 8.295481 8.304909 9.309832 9.722498 30 H 6.420365 7.467016 7.775236 8.919377 9.557834 31 H 6.429692 7.302740 7.331304 8.470448 8.902890 16 17 18 19 20 16 C 0.000000 17 C 1.393127 0.000000 18 C 2.413212 1.386675 0.000000 19 H 3.390959 2.141129 1.081760 0.000000 20 H 2.150413 1.083044 2.138696 2.457449 0.000000 21 H 1.082533 2.155361 3.395669 4.286289 2.485443 22 H 2.158334 3.393110 3.860567 4.942131 4.294346 23 N 3.718310 4.223009 3.748722 4.628877 5.306022 24 O 4.098585 4.896762 4.675042 5.628102 5.956786 25 O 4.663701 4.928572 4.173977 4.868211 5.990535 26 H 4.840134 4.493282 3.315739 3.567638 5.390593 27 H 4.652370 4.225309 3.341196 3.544575 4.935316 28 H 5.931324 5.334469 4.793106 4.705060 5.632973 29 H 9.175934 8.152626 7.685368 7.048938 7.912740 30 H 9.150762 8.043164 7.302095 6.551650 7.931857 31 H 8.265323 7.087697 6.567889 5.781208 6.771525 21 22 23 24 25 21 H 0.000000 22 H 2.491877 0.000000 23 N 4.579728 2.608587 0.000000 24 O 4.759683 2.408993 1.224499 0.000000 25 O 5.594880 3.763461 1.225825 2.169823 0.000000 26 H 5.900623 4.869529 2.862461 3.846829 2.545457 27 H 5.571285 5.066817 3.855604 5.007438 3.404804 28 H 6.604096 6.767301 6.162526 7.229946 5.815985 29 H 9.701752 10.610790 10.190217 11.321241 9.861995 30 H 9.837384 10.502502 9.699669 10.892063 9.237101 31 H 8.833286 9.877948 9.474430 10.619774 9.232968 26 27 28 29 30 26 H 0.000000 27 H 3.751752 0.000000 28 H 6.084535 2.473910 0.000000 29 H 9.322386 6.488100 4.410624 0.000000 30 H 8.411300 6.017227 4.429271 1.780169 0.000000 31 H 8.315208 6.031883 4.456761 1.780520 1.786759 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.709653 0.749815 0.427518 2 8 0 4.490020 0.638303 1.146780 3 6 0 3.425934 0.048150 0.530364 4 6 0 2.259666 -0.058620 1.294271 5 6 0 1.120436 -0.629092 0.758221 6 6 0 1.114466 -1.121952 -0.556020 7 6 0 2.301241 -1.064402 -1.288111 8 6 0 3.441849 -0.460897 -0.769181 9 1 0 4.335988 -0.415658 -1.374898 10 1 0 2.318265 -1.494504 -2.282222 11 7 0 0.005603 -1.780059 -1.115450 12 6 0 -1.183330 -1.334417 -1.032865 13 6 0 -1.625165 0.031912 -0.629540 14 6 0 -2.798672 0.284316 0.093776 15 6 0 -3.279532 1.568287 0.320878 16 6 0 -2.571821 2.652257 -0.172329 17 6 0 -1.406338 2.436767 -0.904461 18 6 0 -0.947205 1.148397 -1.132861 19 1 0 -0.050531 0.992835 -1.717652 20 1 0 -0.854052 3.278159 -1.304492 21 1 0 -2.928052 3.657835 0.011487 22 1 0 -4.192614 1.696306 0.884834 23 7 0 -3.561744 -0.827154 0.687661 24 8 0 -4.753417 -0.646426 0.903649 25 8 0 -2.953109 -1.856439 0.957448 26 1 0 -1.972962 -1.994375 -1.387683 27 1 0 0.231645 -0.725112 1.369910 28 1 0 2.273561 0.303448 2.314832 29 1 0 6.406544 1.247756 1.098144 30 1 0 6.105368 -0.234416 0.159282 31 1 0 5.584795 1.351585 -0.477990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8011681 0.1951913 0.1797053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1335.2294240789 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.19D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.77D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999874 -0.015772 -0.000571 0.001603 Ang= -1.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018426958 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076066 0.000130971 0.000301366 2 8 -0.000447222 -0.000164597 -0.000375127 3 6 0.000661043 0.000026190 0.000138833 4 6 -0.000040923 0.000079200 -0.000499194 5 6 -0.000275439 0.000288248 0.000090224 6 6 -0.001280325 0.001387600 -0.002261103 7 6 0.001033504 -0.000632513 0.001339771 8 6 -0.000605136 0.000386325 -0.000025825 9 1 0.000089644 0.000040372 -0.000006814 10 1 -0.000205665 -0.000213474 -0.000249683 11 7 0.001064246 0.000994946 0.003431819 12 6 -0.001040405 -0.000347966 -0.003585028 13 6 0.000415948 -0.000717972 0.002200520 14 6 0.000316761 0.000000425 -0.000740628 15 6 0.000031052 -0.000288123 0.000020163 16 6 0.000096425 -0.000001301 -0.000339652 17 6 -0.000352745 -0.000110725 0.000369716 18 6 0.000061163 -0.000332356 0.000251253 19 1 0.000248603 -0.000156691 0.000446050 20 1 -0.000062733 -0.000084907 -0.000004588 21 1 0.000054445 -0.000084438 -0.000020426 22 1 0.000008221 0.000136843 -0.000144800 23 7 -0.002065370 0.000029118 0.001033748 24 8 0.000567827 -0.000321849 0.000626729 25 8 0.001315499 0.000301946 -0.001709837 26 1 0.000256309 -0.000100315 0.000017771 27 1 0.000113858 -0.000061591 -0.000302235 28 1 -0.000012256 -0.000142858 0.000112853 29 1 -0.000015747 -0.000013047 -0.000018603 30 1 0.000032893 -0.000000647 -0.000043134 31 1 -0.000039541 -0.000026813 -0.000054140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003585028 RMS 0.000804871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006192972 RMS 0.000888020 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.25D-03 DEPred=-1.16D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 4.2426D-01 5.7982D-01 Trust test= 1.08D+00 RLast= 1.93D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.01088 0.01417 0.01686 0.01743 Eigenvalues --- 0.01859 0.01961 0.02091 0.02135 0.02173 Eigenvalues --- 0.02193 0.02205 0.02209 0.02213 0.02223 Eigenvalues --- 0.02230 0.02239 0.02258 0.02278 0.02285 Eigenvalues --- 0.02292 0.02303 0.02322 0.02444 0.05332 Eigenvalues --- 0.10055 0.10656 0.11026 0.15003 0.15990 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16117 Eigenvalues --- 0.21894 0.22019 0.22390 0.22557 0.22984 Eigenvalues --- 0.23860 0.24153 0.24576 0.24916 0.24994 Eigenvalues --- 0.25012 0.25107 0.25272 0.32914 0.34553 Eigenvalues --- 0.34560 0.35088 0.35305 0.35358 0.35802 Eigenvalues --- 0.35819 0.35830 0.35890 0.35902 0.36019 Eigenvalues --- 0.36114 0.36122 0.36803 0.41896 0.42332 Eigenvalues --- 0.42370 0.42840 0.43200 0.45011 0.45950 Eigenvalues --- 0.46305 0.46598 0.47229 0.48075 0.48174 Eigenvalues --- 0.48538 0.48954 0.51586 0.52831 0.82613 Eigenvalues --- 0.92969 0.94120 RFO step: Lambda=-4.94637917D-04 EMin= 6.03895888D-03 Quartic linear search produced a step of 0.12072. Iteration 1 RMS(Cart)= 0.03715421 RMS(Int)= 0.00067516 Iteration 2 RMS(Cart)= 0.00095126 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68400 -0.00021 -0.00008 -0.00064 -0.00072 2.68327 R2 2.05567 0.00002 -0.00018 0.00010 -0.00008 2.05559 R3 2.06772 0.00004 -0.00015 0.00021 0.00006 2.06778 R4 2.06807 0.00003 -0.00018 0.00015 -0.00003 2.06804 R5 2.57761 0.00042 -0.00005 0.00114 0.00109 2.57870 R6 2.64233 -0.00019 -0.00038 -0.00053 -0.00091 2.64142 R7 2.63764 -0.00038 -0.00032 -0.00049 -0.00081 2.63683 R8 2.61209 0.00017 -0.00040 0.00058 0.00018 2.61227 R9 2.04652 0.00000 -0.00015 0.00003 -0.00011 2.04641 R10 2.65248 0.00009 0.00029 -0.00000 0.00029 2.65277 R11 2.04696 -0.00030 -0.00035 -0.00043 -0.00078 2.04618 R12 2.63731 -0.00073 -0.00087 -0.00209 -0.00296 2.63434 R13 2.65615 0.00176 0.00082 0.00320 0.00401 2.66017 R14 2.62835 0.00036 -0.00021 0.00078 0.00056 2.62891 R15 2.04714 0.00002 -0.00007 0.00014 0.00007 2.04721 R16 2.04267 -0.00001 -0.00019 0.00002 -0.00017 2.04251 R17 2.40447 -0.00067 0.00126 -0.00228 -0.00102 2.40345 R18 2.81863 0.00147 -0.00090 0.00403 0.00313 2.82177 R19 2.05708 0.00023 -0.00049 0.00023 -0.00026 2.05682 R20 2.64832 -0.00100 0.00024 -0.00112 -0.00088 2.64745 R21 2.64528 0.00016 -0.00014 0.00002 -0.00012 2.64516 R22 2.62623 -0.00002 -0.00004 -0.00004 -0.00008 2.62615 R23 2.78396 -0.00011 -0.00015 0.00050 0.00035 2.78431 R24 2.61787 0.00005 -0.00057 0.00028 -0.00029 2.61757 R25 2.04244 -0.00013 -0.00019 -0.00029 -0.00049 2.04195 R26 2.63263 -0.00031 -0.00026 -0.00084 -0.00110 2.63153 R27 2.04569 0.00001 -0.00017 0.00005 -0.00012 2.04557 R28 2.62044 0.00036 -0.00048 0.00084 0.00036 2.62080 R29 2.04666 0.00009 -0.00017 0.00030 0.00014 2.04679 R30 2.04423 -0.00040 -0.00037 -0.00055 -0.00092 2.04331 R31 2.31397 0.00077 -0.00023 0.00106 0.00083 2.31480 R32 2.31647 0.00140 -0.00001 0.00177 0.00177 2.31824 A1 1.84820 0.00000 0.00007 0.00001 0.00008 1.84828 A2 1.94344 0.00003 -0.00007 0.00027 0.00021 1.94364 A3 1.94359 0.00007 -0.00003 0.00060 0.00058 1.94416 A4 1.90836 -0.00001 0.00001 -0.00009 -0.00008 1.90828 A5 1.90867 -0.00006 -0.00004 -0.00054 -0.00058 1.90809 A6 1.91032 -0.00003 0.00005 -0.00026 -0.00021 1.91011 A7 2.06577 -0.00000 0.00012 -0.00011 0.00001 2.06578 A8 2.02286 0.00009 0.00006 0.00035 0.00040 2.02327 A9 2.17688 -0.00002 -0.00015 -0.00032 -0.00047 2.17641 A10 2.08325 -0.00007 0.00012 0.00003 0.00014 2.08340 A11 2.10259 0.00001 -0.00029 -0.00024 -0.00054 2.10205 A12 2.06987 0.00007 0.00002 0.00062 0.00064 2.07051 A13 2.11065 -0.00009 0.00027 -0.00037 -0.00009 2.11056 A14 2.10776 -0.00010 0.00020 -0.00079 -0.00060 2.10717 A15 2.08730 0.00016 -0.00017 0.00219 0.00202 2.08932 A16 2.08762 -0.00007 0.00001 -0.00151 -0.00150 2.08613 A17 2.06356 0.00010 0.00002 0.00200 0.00199 2.06556 A18 2.14173 0.00125 0.00211 -0.00046 0.00164 2.14337 A19 2.07303 -0.00135 -0.00188 -0.00102 -0.00291 2.07011 A20 2.11711 -0.00006 -0.00008 -0.00147 -0.00156 2.11555 A21 2.06960 0.00037 0.00028 0.00333 0.00362 2.07321 A22 2.09644 -0.00031 -0.00019 -0.00184 -0.00203 2.09441 A23 2.09010 0.00012 0.00022 0.00094 0.00113 2.09123 A24 2.11285 0.00002 -0.00012 0.00017 0.00005 2.11290 A25 2.07996 -0.00014 -0.00004 -0.00105 -0.00109 2.07886 A26 2.14998 0.00619 -0.00215 0.00981 0.00765 2.15763 A27 2.23341 0.00529 -0.00005 0.01320 0.01300 2.24641 A28 2.03121 -0.00260 0.00465 -0.00728 -0.00279 2.02842 A29 2.01377 -0.00262 -0.00465 -0.00291 -0.00771 2.00606 A30 2.15627 -0.00164 0.00192 0.00009 0.00200 2.15827 A31 2.08281 0.00183 -0.00176 0.00071 -0.00106 2.08175 A32 2.03474 -0.00019 -0.00010 0.00001 -0.00009 2.03465 A33 2.14179 0.00038 -0.00023 -0.00015 -0.00038 2.14141 A34 2.10123 -0.00143 0.00089 -0.00195 -0.00106 2.10017 A35 2.03973 0.00104 -0.00067 0.00214 0.00148 2.04121 A36 2.08057 -0.00008 0.00020 0.00031 0.00051 2.08107 A37 2.07946 -0.00008 -0.00003 -0.00098 -0.00100 2.07845 A38 2.12313 0.00016 -0.00017 0.00068 0.00050 2.12363 A39 2.08686 -0.00004 -0.00006 0.00014 0.00008 2.08694 A40 2.09241 0.00007 -0.00000 0.00036 0.00036 2.09277 A41 2.10391 -0.00002 0.00006 -0.00050 -0.00044 2.10347 A42 2.10282 -0.00014 0.00014 -0.00065 -0.00051 2.10231 A43 2.09503 0.00002 -0.00015 -0.00002 -0.00017 2.09487 A44 2.08532 0.00012 0.00001 0.00066 0.00066 2.08599 A45 2.11936 0.00007 0.00005 0.00039 0.00044 2.11980 A46 2.07274 -0.00007 -0.00067 -0.00066 -0.00134 2.07141 A47 2.09105 -0.00000 0.00063 0.00025 0.00087 2.09193 A48 2.05312 0.00063 0.00027 0.00191 0.00214 2.05525 A49 2.05447 -0.00117 0.00119 -0.00213 -0.00099 2.05349 A50 2.17524 0.00060 -0.00122 0.00025 -0.00101 2.17423 D1 3.13676 0.00002 -0.00001 0.00166 0.00165 3.13841 D2 -1.07379 0.00002 0.00001 0.00170 0.00171 -1.07208 D3 1.06367 0.00005 0.00001 0.00198 0.00199 1.06567 D4 3.12016 -0.00003 0.00043 -0.00225 -0.00182 3.11834 D5 -0.00052 -0.00009 -0.00089 -0.00542 -0.00631 -0.00683 D6 3.13044 0.00001 -0.00003 -0.00118 -0.00121 3.12923 D7 -0.02394 0.00003 -0.00032 0.00007 -0.00025 -0.02419 D8 -0.03087 0.00006 0.00121 0.00181 0.00302 -0.02785 D9 3.09793 0.00008 0.00092 0.00306 0.00398 3.10191 D10 3.12167 0.00011 0.00215 0.00423 0.00638 3.12805 D11 0.00579 0.00003 0.00037 0.00157 0.00194 0.00772 D12 0.00167 0.00004 0.00079 0.00095 0.00174 0.00341 D13 -3.11422 -0.00004 -0.00099 -0.00171 -0.00270 -3.11692 D14 0.00974 -0.00004 -0.00129 0.00075 -0.00053 0.00920 D15 3.11739 -0.00010 0.00001 -0.00284 -0.00283 3.11456 D16 -3.11876 -0.00006 -0.00099 -0.00054 -0.00152 -3.12028 D17 -0.01110 -0.00012 0.00031 -0.00413 -0.00382 -0.01492 D18 0.03986 -0.00007 -0.00063 -0.00586 -0.00650 0.03336 D19 3.07427 -0.00014 0.00178 -0.00029 0.00152 3.07579 D20 -3.06779 -0.00002 -0.00192 -0.00234 -0.00428 -3.07206 D21 -0.03337 -0.00009 0.00048 0.00324 0.00374 -0.02963 D22 -0.06966 0.00018 0.00267 0.00875 0.01142 -0.05824 D23 3.08125 0.00014 0.00196 0.00591 0.00786 3.08911 D24 -3.10838 0.00008 0.00007 0.00337 0.00347 -3.10491 D25 0.04252 0.00005 -0.00064 0.00053 -0.00009 0.04244 D26 0.82934 0.00094 0.00926 0.01844 0.02771 0.85705 D27 -2.41998 0.00095 0.01181 0.02422 0.03603 -2.38395 D28 0.04947 -0.00016 -0.00276 -0.00639 -0.00914 0.04033 D29 -3.11734 -0.00008 -0.00101 -0.00376 -0.00477 -3.12211 D30 -3.10158 -0.00012 -0.00203 -0.00348 -0.00551 -3.10709 D31 0.01479 -0.00004 -0.00029 -0.00085 -0.00114 0.01365 D32 0.24849 0.00000 0.00019 -0.03947 -0.03930 0.20919 D33 -3.00388 0.00059 -0.00055 -0.00516 -0.00569 -3.00957 D34 -2.53292 0.00090 0.00661 0.06042 0.06702 -2.46590 D35 0.76049 0.00089 0.00618 0.05385 0.06002 0.82051 D36 0.71852 0.00032 0.00686 0.02665 0.03352 0.75204 D37 -2.27126 0.00031 0.00643 0.02008 0.02652 -2.24474 D38 -3.00131 -0.00034 0.00025 -0.00761 -0.00737 -3.00868 D39 0.17268 -0.00035 0.00027 -0.00906 -0.00879 0.16389 D40 -0.00767 -0.00016 0.00053 -0.00116 -0.00063 -0.00830 D41 -3.11687 -0.00017 0.00055 -0.00260 -0.00205 -3.11892 D42 3.01868 -0.00000 0.00058 0.00544 0.00601 3.02470 D43 -0.11507 0.00011 0.00053 0.00847 0.00899 -0.10608 D44 0.01850 0.00013 -0.00001 -0.00068 -0.00069 0.01782 D45 -3.11525 0.00025 -0.00006 0.00235 0.00229 -3.11296 D46 -0.01088 0.00011 -0.00051 0.00324 0.00273 -0.00814 D47 3.13904 0.00008 0.00003 0.00191 0.00194 3.14098 D48 3.09939 0.00008 -0.00050 0.00457 0.00407 3.10346 D49 -0.03388 0.00005 0.00004 0.00323 0.00327 -0.03061 D50 -2.72194 0.00049 0.00236 -0.05896 -0.05661 -2.77855 D51 0.44685 -0.00151 -0.00279 -0.05998 -0.06277 0.38408 D52 0.45020 0.00048 0.00237 -0.06029 -0.05792 0.39229 D53 -2.66418 -0.00151 -0.00278 -0.06130 -0.06408 -2.72827 D54 0.01886 -0.00002 -0.00004 -0.00343 -0.00347 0.01538 D55 -3.12484 -0.00008 0.00021 -0.00336 -0.00315 -3.12799 D56 -3.13127 0.00001 -0.00060 -0.00207 -0.00266 -3.13394 D57 0.00822 -0.00005 -0.00034 -0.00200 -0.00234 0.00587 D58 -0.00835 -0.00001 0.00055 0.00168 0.00223 -0.00612 D59 3.12781 -0.00008 -0.00005 0.00016 0.00011 3.12792 D60 3.13535 0.00005 0.00030 0.00161 0.00191 3.13726 D61 -0.01167 -0.00002 -0.00030 0.00009 -0.00021 -0.01188 D62 -0.01094 -0.00004 -0.00053 0.00042 -0.00011 -0.01105 D63 3.12273 -0.00016 -0.00047 -0.00265 -0.00313 3.11961 D64 3.13605 0.00002 0.00006 0.00194 0.00200 3.13805 D65 -0.01346 -0.00010 0.00012 -0.00113 -0.00102 -0.01448 Item Value Threshold Converged? Maximum Force 0.006193 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.153049 0.001800 NO RMS Displacement 0.037458 0.001200 NO Predicted change in Energy=-2.631166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112522 0.179362 0.134592 2 8 0 0.015800 0.505782 1.510520 3 6 0 1.222123 0.302564 2.115160 4 6 0 1.299855 0.668041 3.462073 5 6 0 2.473732 0.488801 4.169738 6 6 0 3.610492 -0.051895 3.548423 7 6 0 3.537559 -0.365031 2.191973 8 6 0 2.351744 -0.214910 1.480196 9 1 0 2.328676 -0.485135 0.433926 10 1 0 4.425028 -0.736359 1.693848 11 7 0 4.849132 -0.181868 4.204548 12 6 0 4.984156 -0.700864 5.357813 13 6 0 3.990292 -1.482294 6.152352 14 6 0 3.842019 -1.365984 7.540589 15 6 0 3.022088 -2.208911 8.281167 16 6 0 2.309677 -3.202865 7.630633 17 6 0 2.440639 -3.352416 6.252352 18 6 0 3.271963 -2.509743 5.529719 19 1 0 3.382236 -2.647387 4.462928 20 1 0 1.896806 -4.135258 5.738012 21 1 0 1.658049 -3.857420 8.195150 22 1 0 2.951442 -2.067125 9.350047 23 7 0 4.537871 -0.295621 8.276115 24 8 0 4.705607 -0.446701 9.480073 25 8 0 4.888677 0.695022 7.643263 26 1 0 5.973240 -0.626249 5.805925 27 1 0 2.528596 0.799239 5.205623 28 1 0 0.427029 1.102981 3.932928 29 1 0 -1.140312 0.414642 -0.132875 30 1 0 0.567673 0.775213 -0.481538 31 1 0 0.073263 -0.884512 -0.042279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419927 0.000000 3 C 2.391464 1.364588 0.000000 4 C 3.647704 2.341727 1.397781 0.000000 5 C 4.802797 3.621209 2.412986 1.382354 0.000000 6 C 5.056535 4.169636 2.807880 2.421737 1.403783 7 C 4.225194 3.691270 2.410980 2.772672 2.402563 8 C 2.835261 2.444781 1.395351 2.411206 2.782755 9 H 2.547666 2.736853 2.161360 3.399700 3.863403 10 H 4.884586 4.584519 3.393445 3.855602 3.382100 11 N 6.427521 5.575997 4.213717 3.724376 2.468508 12 C 7.350712 6.398611 5.067007 4.363692 3.021433 13 C 7.470449 6.426168 5.210316 4.370354 3.180555 14 C 8.536701 7.382763 6.251655 5.218634 4.083512 15 C 9.049658 7.889803 6.896885 5.870827 4.947949 16 C 8.573047 7.514767 6.625047 5.777590 5.062915 17 C 7.511262 6.576512 5.653319 5.025049 4.369591 18 C 6.913278 5.987483 4.875462 4.273485 3.387918 19 H 6.240059 5.476503 4.345149 4.041050 3.278264 20 H 7.351983 6.553559 5.768407 5.348638 4.916731 21 H 9.187117 8.149773 7.379822 6.558210 5.979876 22 H 9.967908 8.757627 7.807021 6.699038 5.796255 23 N 9.388086 8.177081 7.022064 5.881190 4.662437 24 O 10.533011 9.295982 8.181565 7.004150 5.835760 25 O 9.036483 7.835259 6.645116 5.510238 4.235548 26 H 8.357602 7.431223 6.087491 5.386033 4.020820 27 H 5.751096 4.478174 3.391831 2.137050 1.082793 28 H 3.946079 2.528599 2.139421 1.082914 2.149951 29 H 1.087772 2.011380 3.263023 4.352273 5.619545 30 H 1.094221 2.084575 2.719291 4.012436 5.034825 31 H 1.094362 2.085044 2.717273 4.024355 5.038782 6 7 8 9 10 6 C 0.000000 7 C 1.394034 0.000000 8 C 2.426641 1.391157 0.000000 9 H 3.395709 2.136949 1.080849 0.000000 10 H 2.138085 1.083335 2.148502 2.458701 0.000000 11 N 1.407701 2.409197 3.695961 4.545576 2.605943 12 C 2.362627 3.496852 4.711864 5.598463 3.706552 13 C 2.995119 4.139788 5.110787 6.037855 4.541329 14 C 4.209255 5.449981 6.346200 7.319205 5.909375 15 C 5.234291 6.383094 7.118892 8.064206 6.894159 16 C 5.318381 6.256199 6.837948 7.692790 6.767849 17 C 4.424164 5.158913 5.711858 6.487520 5.617963 18 C 3.175083 3.976289 4.744650 5.563806 4.380451 19 H 2.761341 3.223432 3.984414 4.692354 3.522393 20 H 4.940129 5.429647 5.805609 6.453158 5.856593 21 H 6.315547 7.194961 7.670704 8.488737 7.724255 22 H 6.176921 7.380968 8.107090 9.076770 7.909474 23 N 4.823952 6.166217 7.139341 8.149625 6.597972 24 O 6.044802 7.381559 8.342208 9.353292 7.796662 25 O 4.354235 5.715400 6.726619 7.740861 6.136723 26 H 3.317947 4.365939 5.656533 6.493161 4.395254 27 H 2.154353 3.384615 3.865046 4.945571 4.276339 28 H 3.408228 3.855046 3.384858 4.287352 4.937677 29 H 6.028246 5.281598 3.897793 3.628324 5.969483 30 H 5.116976 4.155483 2.830486 2.351102 4.679353 31 H 5.108658 4.154887 2.820953 2.339478 4.687637 11 12 13 14 15 11 N 0.000000 12 C 1.271853 0.000000 13 C 2.494525 1.493214 0.000000 14 C 3.680432 2.551739 1.400969 0.000000 15 C 4.905692 3.830132 2.448928 1.389701 0.000000 16 C 5.226214 4.310285 2.823145 2.393807 1.385160 17 C 4.477356 3.781588 2.430799 2.751242 2.400371 18 C 3.108463 2.496638 1.399757 2.382592 2.779101 19 H 2.880509 2.675055 2.140403 3.365322 3.860170 20 H 5.166917 4.633718 3.404788 3.834320 3.383003 21 H 6.294251 5.392338 3.905586 3.377192 2.141398 22 H 5.799275 4.683645 3.412696 2.135150 1.080555 23 N 4.085032 2.979913 2.493674 1.473393 2.440963 24 O 5.284118 4.139471 3.557789 2.313540 2.716063 25 O 3.548981 2.679719 2.787583 2.313824 3.510541 26 H 2.006365 1.088420 2.187442 2.845763 4.164245 27 H 2.711016 2.881535 2.870234 3.444609 4.330297 28 H 4.612983 5.104073 4.930146 5.547356 6.050632 29 H 7.419063 8.300670 8.332199 9.320745 9.747036 30 H 6.419213 7.468745 7.798664 8.925278 9.576751 31 H 6.429477 7.301479 7.353497 8.481463 8.929130 16 17 18 19 20 16 C 0.000000 17 C 1.392543 0.000000 18 C 2.412520 1.386866 0.000000 19 H 3.390176 2.141427 1.081272 0.000000 20 H 2.149845 1.083116 2.139332 2.458882 0.000000 21 H 1.082469 2.154516 3.394919 4.285613 2.484296 22 H 2.158275 3.392434 3.859217 4.940265 4.293743 23 N 3.719350 4.223506 3.748007 4.626737 5.306600 24 O 4.093574 4.898107 4.681536 5.636140 5.958006 25 O 4.673855 4.930444 4.165495 4.853410 5.992735 26 H 4.836342 4.484479 3.304653 3.549921 5.379132 27 H 4.684596 4.282478 3.406903 3.627606 5.003184 28 H 5.979775 5.411554 4.867768 4.804104 5.732166 29 H 9.233680 8.233168 7.751462 7.137988 8.024524 30 H 9.201468 8.117302 7.364736 6.639556 8.035056 31 H 8.321652 7.163616 6.627233 5.861222 6.877821 21 22 23 24 25 21 H 0.000000 22 H 2.492350 0.000000 23 N 4.581085 2.609274 0.000000 24 O 4.750962 2.391605 1.224939 0.000000 25 O 5.609480 3.780932 1.226760 2.170464 0.000000 26 H 5.896586 4.875263 2.876011 3.890822 2.509551 27 H 5.601749 5.056787 3.829338 4.956074 3.394545 28 H 6.654888 6.765163 6.141530 7.174857 5.817158 29 H 9.769204 10.622026 10.171399 11.283858 9.843559 30 H 9.896218 10.508155 9.675001 10.855840 9.202712 31 H 8.899717 9.894356 9.459133 10.598372 9.206015 26 27 28 29 30 26 H 0.000000 27 H 3.775970 0.000000 28 H 6.103999 2.475600 0.000000 29 H 9.324989 6.489095 4.411476 0.000000 30 H 8.409307 6.015779 4.428851 1.780109 0.000000 31 H 8.311312 6.033585 4.458425 1.780105 1.786639 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.716857 0.747230 0.440596 2 8 0 4.498112 0.627433 1.159277 3 6 0 3.432531 0.045907 0.536005 4 6 0 2.267704 -0.072052 1.299586 5 6 0 1.127687 -0.633733 0.755732 6 6 0 1.120907 -1.105222 -0.566486 7 6 0 2.302551 -1.029647 -1.302242 8 6 0 3.445365 -0.439496 -0.772132 9 1 0 4.337858 -0.382994 -1.379172 10 1 0 2.318858 -1.436278 -2.306234 11 7 0 0.010571 -1.753862 -1.139234 12 6 0 -1.176681 -1.301497 -1.080850 13 6 0 -1.640352 0.051816 -0.652783 14 6 0 -2.799904 0.272621 0.101802 15 6 0 -3.297240 1.544533 0.359028 16 6 0 -2.622842 2.647844 -0.137519 17 6 0 -1.471722 2.464192 -0.899340 18 6 0 -0.995070 1.187386 -1.156182 19 1 0 -0.111958 1.054987 -1.765880 20 1 0 -0.945737 3.321180 -1.301895 21 1 0 -2.993585 3.644075 0.066966 22 1 0 -4.197347 1.647417 0.947944 23 7 0 -3.528764 -0.862054 0.695234 24 8 0 -4.702711 -0.689616 0.999518 25 8 0 -2.910345 -1.906892 0.870765 26 1 0 -1.960667 -1.959216 -1.451566 27 1 0 0.239548 -0.742285 1.365539 28 1 0 2.282320 0.274792 2.325348 29 1 0 6.415290 1.234336 1.117477 30 1 0 6.110830 -0.233622 0.157689 31 1 0 5.592748 1.362330 -0.455996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7915529 0.1948957 0.1796882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1333.9911542180 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.17D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.74D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999957 -0.008732 -0.001384 -0.002741 Ang= -1.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018731608 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070654 0.000110371 0.000190851 2 8 -0.000296153 0.000030083 -0.000174552 3 6 0.000328971 -0.000145501 -0.000034947 4 6 -0.000087044 0.000196817 -0.000343089 5 6 0.000641048 -0.000036305 -0.000087727 6 6 -0.000670059 0.000207933 0.000137956 7 6 0.000387696 -0.000066411 0.000050908 8 6 -0.000431796 -0.000042963 -0.000127935 9 1 0.000006209 -0.000020246 -0.000074817 10 1 -0.000089797 -0.000023048 -0.000023348 11 7 0.000348095 -0.001140892 0.002649758 12 6 -0.000838188 0.002456457 -0.001997526 13 6 -0.000163380 -0.001070355 0.000111786 14 6 0.000471596 0.000426935 -0.000204939 15 6 0.000033438 -0.000294663 0.000027088 16 6 -0.000056429 -0.000033752 -0.000137777 17 6 -0.000207129 -0.000322624 0.000105503 18 6 0.000266327 0.000306621 0.000216565 19 1 0.000068580 0.000016257 -0.000204155 20 1 -0.000072883 0.000003988 -0.000047991 21 1 0.000008957 -0.000055181 0.000043215 22 1 0.000001732 0.000117487 -0.000032317 23 7 -0.001330754 0.000599733 0.000825259 24 8 0.000310149 -0.000185579 -0.000064585 25 8 0.000724345 -0.000259949 -0.000477699 26 1 0.000678291 -0.000557688 -0.000373375 27 1 -0.000026710 -0.000068702 0.000051665 28 1 -0.000051969 -0.000103690 0.000101812 29 1 -0.000061092 0.000022417 -0.000032592 30 1 0.000042918 -0.000000265 -0.000046292 31 1 -0.000005622 -0.000067285 -0.000026704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649758 RMS 0.000547310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484502 RMS 0.000297739 Search for a local minimum. Step number 8 out of a maximum of 157 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 5 6 7 8 DE= -3.05D-04 DEPred=-2.63D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 7.1352D-01 5.1537D-01 Trust test= 1.16D+00 RLast= 1.72D-01 DXMaxT set to 5.15D-01 ITU= 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00425 0.01107 0.01417 0.01660 0.01743 Eigenvalues --- 0.01876 0.02042 0.02093 0.02138 0.02173 Eigenvalues --- 0.02195 0.02207 0.02210 0.02223 0.02228 Eigenvalues --- 0.02238 0.02242 0.02267 0.02279 0.02286 Eigenvalues --- 0.02293 0.02304 0.02334 0.02629 0.05223 Eigenvalues --- 0.10050 0.10653 0.10770 0.15015 0.15971 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16027 0.16114 Eigenvalues --- 0.21913 0.22013 0.22458 0.22871 0.22984 Eigenvalues --- 0.23844 0.24196 0.24518 0.24670 0.24999 Eigenvalues --- 0.25002 0.25102 0.25270 0.32923 0.34554 Eigenvalues --- 0.34561 0.35166 0.35295 0.35305 0.35801 Eigenvalues --- 0.35820 0.35827 0.35888 0.35905 0.35938 Eigenvalues --- 0.36115 0.36122 0.36942 0.40978 0.42324 Eigenvalues --- 0.42393 0.43013 0.43222 0.45078 0.45746 Eigenvalues --- 0.46298 0.46640 0.47136 0.48095 0.48220 Eigenvalues --- 0.48739 0.49200 0.50117 0.52776 0.89890 Eigenvalues --- 0.92881 0.94191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.83137671D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81847 -0.81847 Iteration 1 RMS(Cart)= 0.03567140 RMS(Int)= 0.00067109 Iteration 2 RMS(Cart)= 0.00087376 RMS(Int)= 0.00004625 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00004625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68327 -0.00010 -0.00059 -0.00012 -0.00071 2.68257 R2 2.05559 0.00007 -0.00007 0.00023 0.00016 2.05575 R3 2.06778 0.00005 0.00005 0.00013 0.00018 2.06796 R4 2.06804 0.00007 -0.00002 0.00021 0.00019 2.06823 R5 2.57870 0.00027 0.00089 0.00037 0.00126 2.57996 R6 2.64142 0.00007 -0.00074 0.00025 -0.00049 2.64093 R7 2.63683 -0.00017 -0.00066 -0.00006 -0.00072 2.63611 R8 2.61227 0.00035 0.00015 0.00068 0.00084 2.61311 R9 2.04641 0.00004 -0.00009 0.00015 0.00006 2.04647 R10 2.65277 -0.00048 0.00024 -0.00135 -0.00112 2.65165 R11 2.04618 0.00003 -0.00064 0.00038 -0.00025 2.04593 R12 2.63434 0.00027 -0.00243 0.00119 -0.00124 2.63310 R13 2.66017 0.00042 0.00329 -0.00003 0.00325 2.66342 R14 2.62891 0.00036 0.00046 0.00066 0.00112 2.63003 R15 2.04721 -0.00005 0.00006 -0.00016 -0.00011 2.04710 R16 2.04251 0.00008 -0.00014 0.00027 0.00013 2.04264 R17 2.40345 -0.00248 -0.00083 -0.00282 -0.00365 2.39980 R18 2.82177 0.00044 0.00256 -0.00016 0.00240 2.82417 R19 2.05682 0.00042 -0.00021 0.00110 0.00088 2.05770 R20 2.64745 0.00000 -0.00072 0.00075 0.00004 2.64749 R21 2.64516 -0.00015 -0.00010 -0.00076 -0.00085 2.64430 R22 2.62615 0.00021 -0.00006 0.00061 0.00055 2.62670 R23 2.78431 0.00011 0.00029 0.00009 0.00037 2.78468 R24 2.61757 0.00022 -0.00024 0.00044 0.00020 2.61777 R25 2.04195 -0.00002 -0.00040 0.00013 -0.00027 2.04169 R26 2.63153 -0.00002 -0.00090 0.00032 -0.00059 2.63094 R27 2.04557 0.00005 -0.00010 0.00016 0.00006 2.04563 R28 2.62080 0.00029 0.00030 0.00046 0.00076 2.62155 R29 2.04679 0.00006 0.00011 0.00003 0.00014 2.04694 R30 2.04331 0.00021 -0.00075 0.00108 0.00032 2.04363 R31 2.31480 0.00000 0.00068 -0.00054 0.00014 2.31494 R32 2.31824 0.00024 0.00145 -0.00055 0.00089 2.31913 A1 1.84828 0.00001 0.00006 0.00014 0.00021 1.84848 A2 1.94364 0.00003 0.00017 0.00014 0.00030 1.94395 A3 1.94416 0.00001 0.00047 -0.00010 0.00037 1.94454 A4 1.90828 -0.00001 -0.00007 -0.00004 -0.00010 1.90817 A5 1.90809 -0.00002 -0.00048 0.00004 -0.00043 1.90766 A6 1.91011 -0.00003 -0.00017 -0.00018 -0.00035 1.90976 A7 2.06578 -0.00005 0.00001 -0.00027 -0.00026 2.06552 A8 2.02327 -0.00002 0.00033 -0.00022 0.00012 2.02338 A9 2.17641 0.00006 -0.00039 0.00032 -0.00007 2.17633 A10 2.08340 -0.00005 0.00012 -0.00014 -0.00003 2.08337 A11 2.10205 0.00014 -0.00044 0.00049 0.00005 2.10210 A12 2.07051 -0.00001 0.00052 -0.00015 0.00038 2.07089 A13 2.11056 -0.00012 -0.00008 -0.00032 -0.00040 2.11016 A14 2.10717 -0.00005 -0.00049 -0.00000 -0.00049 2.10667 A15 2.08932 0.00002 0.00166 -0.00020 0.00145 2.09078 A16 2.08613 0.00003 -0.00122 0.00027 -0.00095 2.08518 A17 2.06556 -0.00001 0.00163 -0.00048 0.00113 2.06669 A18 2.14337 0.00026 0.00134 -0.00234 -0.00101 2.14237 A19 2.07011 -0.00025 -0.00239 0.00244 0.00005 2.07016 A20 2.11555 0.00008 -0.00128 0.00060 -0.00069 2.11486 A21 2.07321 0.00003 0.00296 -0.00074 0.00222 2.07544 A22 2.09441 -0.00011 -0.00166 0.00013 -0.00153 2.09288 A23 2.09123 -0.00011 0.00093 -0.00068 0.00024 2.09147 A24 2.11290 0.00006 0.00004 0.00008 0.00012 2.11302 A25 2.07886 0.00005 -0.00089 0.00055 -0.00035 2.07852 A26 2.15763 0.00122 0.00626 -0.00565 0.00061 2.15824 A27 2.24641 0.00024 0.01064 -0.01059 -0.00027 2.24614 A28 2.02842 -0.00036 -0.00228 0.00203 -0.00057 2.02785 A29 2.00606 0.00008 -0.00631 0.00460 -0.00203 2.00403 A30 2.15827 -0.00003 0.00164 0.00341 0.00502 2.16329 A31 2.08175 -0.00013 -0.00087 -0.00398 -0.00489 2.07686 A32 2.03465 0.00017 -0.00007 0.00132 0.00123 2.03588 A33 2.14141 -0.00025 -0.00031 -0.00168 -0.00198 2.13943 A34 2.10017 0.00010 -0.00086 0.00227 0.00140 2.10157 A35 2.04121 0.00015 0.00121 -0.00056 0.00065 2.04186 A36 2.08107 0.00013 0.00042 0.00071 0.00112 2.08220 A37 2.07845 -0.00016 -0.00082 -0.00064 -0.00147 2.07699 A38 2.12363 0.00003 0.00041 -0.00008 0.00033 2.12396 A39 2.08694 0.00001 0.00007 0.00018 0.00024 2.08718 A40 2.09277 -0.00002 0.00029 -0.00034 -0.00004 2.09273 A41 2.10347 0.00001 -0.00036 0.00016 -0.00020 2.10328 A42 2.10231 -0.00017 -0.00042 -0.00053 -0.00094 2.10137 A43 2.09487 0.00010 -0.00014 0.00053 0.00039 2.09526 A44 2.08599 0.00007 0.00054 0.00002 0.00056 2.08654 A45 2.11980 0.00011 0.00036 0.00003 0.00040 2.12020 A46 2.07141 -0.00012 -0.00109 -0.00015 -0.00124 2.07016 A47 2.09193 0.00001 0.00071 0.00015 0.00086 2.09279 A48 2.05525 0.00014 0.00175 -0.00050 0.00122 2.05647 A49 2.05349 -0.00032 -0.00081 0.00059 -0.00025 2.05324 A50 2.17423 0.00020 -0.00083 0.00006 -0.00080 2.17344 D1 3.13841 0.00003 0.00135 0.00198 0.00333 -3.14144 D2 -1.07208 0.00004 0.00140 0.00210 0.00350 -1.06859 D3 1.06567 0.00004 0.00163 0.00190 0.00353 1.06919 D4 3.11834 -0.00004 -0.00149 -0.00222 -0.00372 3.11462 D5 -0.00683 -0.00002 -0.00517 0.00034 -0.00482 -0.01166 D6 3.12923 0.00003 -0.00099 0.00177 0.00077 3.13001 D7 -0.02419 0.00010 -0.00020 0.00406 0.00385 -0.02033 D8 -0.02785 0.00001 0.00247 -0.00065 0.00182 -0.02604 D9 3.10191 0.00007 0.00326 0.00164 0.00490 3.10681 D10 3.12805 -0.00006 0.00522 -0.00479 0.00043 3.12848 D11 0.00772 -0.00002 0.00159 -0.00162 -0.00003 0.00769 D12 0.00341 -0.00004 0.00143 -0.00214 -0.00071 0.00270 D13 -3.11692 -0.00000 -0.00221 0.00103 -0.00118 -3.11809 D14 0.00920 0.00002 -0.00044 0.00083 0.00039 0.00959 D15 3.11456 0.00004 -0.00231 0.00308 0.00076 3.11533 D16 -3.12028 -0.00005 -0.00125 -0.00152 -0.00277 -3.12305 D17 -0.01492 -0.00003 -0.00313 0.00074 -0.00239 -0.01732 D18 0.03336 -0.00002 -0.00532 0.00173 -0.00360 0.02976 D19 3.07579 -0.00008 0.00124 -0.00269 -0.00144 3.07435 D20 -3.07206 -0.00004 -0.00350 -0.00051 -0.00402 -3.07608 D21 -0.02963 -0.00010 0.00306 -0.00493 -0.00186 -0.03150 D22 -0.05824 -0.00000 0.00934 -0.00459 0.00475 -0.05349 D23 3.08911 0.00002 0.00643 -0.00258 0.00384 3.09295 D24 -3.10491 0.00002 0.00284 -0.00009 0.00275 -3.10216 D25 0.04244 0.00004 -0.00007 0.00192 0.00184 0.04428 D26 0.85705 0.00024 0.02268 0.00850 0.03118 0.88823 D27 -2.38395 0.00019 0.02949 0.00391 0.03340 -2.35055 D28 0.04033 0.00003 -0.00748 0.00483 -0.00265 0.03768 D29 -3.12211 -0.00000 -0.00390 0.00171 -0.00219 -3.12430 D30 -3.10709 0.00001 -0.00451 0.00279 -0.00172 -3.10881 D31 0.01365 -0.00002 -0.00093 -0.00032 -0.00126 0.01240 D32 0.20919 0.00026 -0.03217 0.03372 0.00153 0.21071 D33 -3.00957 -0.00049 -0.00465 -0.03233 -0.03697 -3.04654 D34 -2.46590 -0.00017 0.05485 -0.02902 0.02584 -2.44006 D35 0.82051 -0.00031 0.04913 -0.03536 0.01377 0.83428 D36 0.75204 0.00059 0.02743 0.03641 0.06384 0.81588 D37 -2.24474 0.00044 0.02170 0.03007 0.05177 -2.19297 D38 -3.00868 -0.00011 -0.00603 -0.00295 -0.00902 -3.01770 D39 0.16389 -0.00013 -0.00720 -0.00433 -0.01155 0.15234 D40 -0.00830 0.00000 -0.00052 0.00282 0.00231 -0.00600 D41 -3.11892 -0.00002 -0.00168 0.00145 -0.00022 -3.11914 D42 3.02470 0.00010 0.00492 0.00356 0.00844 3.03314 D43 -0.10608 0.00008 0.00736 0.00001 0.00734 -0.09875 D44 0.01782 -0.00002 -0.00056 -0.00255 -0.00311 0.01470 D45 -3.11296 -0.00004 0.00187 -0.00610 -0.00422 -3.11718 D46 -0.00814 0.00001 0.00224 -0.00153 0.00070 -0.00744 D47 3.14098 0.00003 0.00159 0.00009 0.00168 -3.14053 D48 3.10346 0.00003 0.00333 -0.00015 0.00317 3.10662 D49 -0.03061 0.00005 0.00268 0.00147 0.00414 -0.02647 D50 -2.77855 0.00038 -0.04633 -0.00939 -0.05572 -2.83427 D51 0.38408 -0.00086 -0.05138 -0.01701 -0.06839 0.31569 D52 0.39229 0.00037 -0.04740 -0.01067 -0.05807 0.33422 D53 -2.72827 -0.00087 -0.05245 -0.01828 -0.07073 -2.79900 D54 0.01538 -0.00001 -0.00284 -0.00013 -0.00297 0.01241 D55 -3.12799 -0.00001 -0.00258 0.00103 -0.00155 -3.12954 D56 -3.13394 -0.00003 -0.00218 -0.00180 -0.00399 -3.13792 D57 0.00587 -0.00003 -0.00192 -0.00064 -0.00256 0.00331 D58 -0.00612 0.00000 0.00183 0.00036 0.00219 -0.00393 D59 3.12792 0.00004 0.00009 0.00348 0.00357 3.13149 D60 3.13726 -0.00000 0.00156 -0.00081 0.00076 3.13802 D61 -0.01188 0.00004 -0.00017 0.00231 0.00213 -0.00974 D62 -0.01105 0.00002 -0.00009 0.00106 0.00096 -0.01009 D63 3.11961 0.00004 -0.00256 0.00465 0.00207 3.12168 D64 3.13805 -0.00002 0.00164 -0.00205 -0.00041 3.13764 D65 -0.01448 -0.00001 -0.00083 0.00154 0.00070 -0.01378 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.198445 0.001800 NO RMS Displacement 0.035857 0.001200 NO Predicted change in Energy=-9.392241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121457 0.174081 0.152710 2 8 0 0.015762 0.522725 1.521924 3 6 0 1.222434 0.315142 2.125897 4 6 0 1.311349 0.707064 3.464386 5 6 0 2.486480 0.526872 4.170591 6 6 0 3.612431 -0.040820 3.555037 7 6 0 3.528593 -0.384506 2.207317 8 6 0 2.341220 -0.232002 1.497490 9 1 0 2.309471 -0.524449 0.457370 10 1 0 4.406826 -0.780899 1.712269 11 7 0 4.854045 -0.171877 4.209015 12 6 0 4.992886 -0.696444 5.357167 13 6 0 4.002400 -1.487260 6.149023 14 6 0 3.830080 -1.363294 7.533838 15 6 0 3.005101 -2.210628 8.264255 16 6 0 2.313969 -3.215767 7.607759 17 6 0 2.467525 -3.370615 6.232713 18 6 0 3.302771 -2.522927 5.519763 19 1 0 3.430509 -2.661934 4.454926 20 1 0 1.937970 -4.159961 5.713282 21 1 0 1.660133 -3.874136 8.165307 22 1 0 2.913879 -2.062010 9.330504 23 7 0 4.505398 -0.284064 8.275911 24 8 0 4.600594 -0.398874 9.491812 25 8 0 4.925815 0.672689 7.632503 26 1 0 5.992101 -0.652974 5.787698 27 1 0 2.551542 0.856584 5.199769 28 1 0 0.445798 1.160475 3.931300 29 1 0 -1.146314 0.420339 -0.116464 30 1 0 0.566105 0.748147 -0.475973 31 1 0 0.047215 -0.895581 -0.006104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419553 0.000000 3 C 2.391528 1.365258 0.000000 4 C 3.647493 2.342154 1.397520 0.000000 5 C 4.803038 3.622140 2.413176 1.382797 0.000000 6 C 5.056079 4.169791 2.807355 2.421266 1.403192 7 C 4.225671 3.692264 2.411329 2.772710 2.402302 8 C 2.835157 2.444987 1.394971 2.410635 2.782528 9 H 2.547582 2.736960 2.161145 3.399268 3.863240 10 H 4.883601 4.584442 3.393044 3.855635 3.382505 11 N 6.428757 5.577805 4.214875 3.725279 2.468824 12 C 7.348517 6.400564 5.067616 4.371060 3.030930 13 C 7.464719 6.429881 5.211757 4.389087 3.204518 14 C 8.512299 7.365405 6.234004 5.214482 4.085269 15 C 9.014398 7.865518 6.872907 5.866895 4.951863 16 C 8.544012 7.503030 6.611323 5.793219 5.084410 17 C 7.498943 6.584889 5.656943 5.062395 4.409434 18 C 6.914076 6.005259 4.888841 4.315457 3.433346 19 H 6.258475 5.514077 4.377552 4.101482 3.337742 20 H 7.344734 6.571902 5.779954 5.397973 4.964590 21 H 9.152258 8.134548 7.363159 6.573256 6.000789 22 H 9.921959 8.720885 7.772914 6.681856 5.788754 23 N 9.359705 8.150096 6.997112 5.859612 4.646213 24 O 10.480690 9.240624 8.135016 6.955004 5.800161 25 O 9.037194 7.840298 6.645719 5.517131 4.237505 26 H 8.355400 7.436109 6.090630 5.399715 4.036886 27 H 5.751830 4.479752 3.392400 2.138221 1.082659 28 H 3.946200 2.529179 2.139447 1.082945 2.150139 29 H 1.087855 2.011273 3.263466 4.352563 5.620266 30 H 1.094319 2.084535 2.718085 4.010425 5.032630 31 H 1.094463 2.085054 2.718900 4.026265 5.041644 6 7 8 9 10 6 C 0.000000 7 C 1.393376 0.000000 8 C 2.426114 1.391750 0.000000 9 H 3.395165 2.137325 1.080918 0.000000 10 H 2.138825 1.083279 2.148057 2.457526 0.000000 11 N 1.409421 2.410151 3.697334 4.546868 2.608573 12 C 2.362874 3.487552 4.705757 5.589125 3.692679 13 C 2.995502 4.120389 5.096269 6.015641 4.510797 14 C 4.198472 5.424090 6.319338 7.286448 5.878987 15 C 5.220503 6.347855 7.081300 8.017141 6.851093 16 C 5.309506 6.217405 6.799926 7.640110 6.713080 17 C 4.423607 5.123136 5.682357 6.440515 5.558951 18 C 3.180706 3.949194 4.727747 5.532484 4.330197 19 H 2.777254 3.201257 3.979642 4.669693 3.466073 20 H 4.942587 5.392210 5.776190 6.401528 5.789768 21 H 6.305582 7.153062 7.628158 8.429373 7.665125 22 H 6.158669 7.343819 8.064302 9.025625 7.868140 23 N 4.810739 6.147525 7.115713 8.124621 6.583157 24 O 6.029093 7.362965 8.309140 9.321274 7.791327 25 O 4.342787 5.701099 6.718406 7.730519 6.118124 26 H 3.319991 4.354317 5.649075 6.480022 4.374767 27 H 2.153129 3.383741 3.864729 4.945321 4.276223 28 H 3.407676 3.855219 3.384531 4.287242 4.937892 29 H 6.028121 5.282281 3.897857 3.628272 5.968635 30 H 5.113865 4.154429 2.829537 2.351586 4.677341 31 H 5.111077 4.156973 2.821983 2.338878 4.687448 11 12 13 14 15 11 N 0.000000 12 C 1.269922 0.000000 13 C 2.493825 1.494486 0.000000 14 C 3.677286 2.556307 1.400991 0.000000 15 C 4.901027 3.833432 2.447871 1.389990 0.000000 16 C 5.221946 4.311467 2.822490 2.394934 1.385263 17 C 4.474680 3.780902 2.431022 2.752965 2.400358 18 C 3.106758 2.493785 1.399305 2.383129 2.778196 19 H 2.878770 2.667998 2.139365 3.365386 3.859486 20 H 5.164409 4.631984 3.405153 3.836124 3.383213 21 H 6.289677 5.393572 3.904970 3.378128 2.141492 22 H 5.793660 4.687691 3.411310 2.134393 1.080415 23 N 4.083354 2.987770 2.494863 1.473589 2.441859 24 O 5.293742 4.163860 3.566042 2.314618 2.708310 25 O 3.526856 2.656347 2.778271 2.314217 3.521615 26 H 2.004711 1.088888 2.187578 2.868431 4.181123 27 H 2.709399 2.897729 2.915421 3.465602 4.359424 28 H 4.613559 5.114417 4.957643 5.549870 6.057133 29 H 7.420566 8.300459 8.330937 9.299084 9.715589 30 H 6.417319 7.463830 7.790747 8.903302 9.544350 31 H 6.434019 7.298219 7.340243 8.448642 8.881288 16 17 18 19 20 16 C 0.000000 17 C 1.392232 0.000000 18 C 2.411947 1.387267 0.000000 19 H 3.390243 2.142450 1.081442 0.000000 20 H 2.149866 1.083192 2.140096 2.460734 0.000000 21 H 1.082502 2.154143 3.394544 4.286092 2.484213 22 H 2.158448 3.392342 3.858164 4.939440 4.293960 23 N 3.720709 4.225444 3.749023 4.627048 5.308609 24 O 4.088177 4.899280 4.687549 5.644533 5.959247 25 O 4.684276 4.934664 4.160517 4.842793 5.997094 26 H 4.838304 4.472834 3.286489 3.517664 5.361014 27 H 4.736971 4.352383 3.476756 3.702343 5.079949 28 H 6.013145 5.469430 4.924729 4.877858 5.805951 29 H 9.211865 8.230627 7.760427 7.165565 8.029812 30 H 9.171388 8.098522 7.357860 6.644338 8.017381 31 H 8.276011 7.134882 6.616805 5.870901 6.851460 21 22 23 24 25 21 H 0.000000 22 H 2.492662 0.000000 23 N 4.582181 2.608868 0.000000 24 O 4.741663 2.374247 1.225014 0.000000 25 O 5.623360 3.796007 1.227233 2.170495 0.000000 26 H 5.898716 4.900235 2.921914 3.965011 2.509512 27 H 5.654090 5.070744 3.818544 4.918985 3.404289 28 H 6.689449 6.754793 6.119043 7.114295 5.831586 29 H 9.741991 10.577921 10.142484 11.225730 9.847889 30 H 9.860735 10.467856 9.652925 10.814319 9.206527 31 H 8.845634 9.836186 9.425557 10.544685 9.198289 26 27 28 29 30 26 H 0.000000 27 H 3.802877 0.000000 28 H 6.123422 2.476999 0.000000 29 H 9.325669 6.490515 4.412144 0.000000 30 H 8.404651 6.013964 4.428153 1.780191 0.000000 31 H 8.304739 6.036792 4.459751 1.779982 1.786578 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.701196 0.757657 0.458020 2 8 0 4.489316 0.602326 1.180758 3 6 0 3.423799 0.032866 0.544898 4 6 0 2.267274 -0.126155 1.313160 5 6 0 1.128316 -0.680309 0.758349 6 6 0 1.115824 -1.102867 -0.579648 7 6 0 2.288009 -0.983798 -1.323493 8 6 0 3.429704 -0.401729 -0.780634 9 1 0 4.315796 -0.311945 -1.393140 10 1 0 2.300696 -1.349407 -2.343131 11 7 0 0.006514 -1.744633 -1.166194 12 6 0 -1.179138 -1.293367 -1.108829 13 6 0 -1.644657 0.056812 -0.668608 14 6 0 -2.790176 0.274619 0.108002 15 6 0 -3.278246 1.547049 0.381467 16 6 0 -2.610096 2.651811 -0.120560 17 6 0 -1.471827 2.470479 -0.901439 18 6 0 -1.003437 1.193375 -1.173697 19 1 0 -0.129241 1.061023 -1.796418 20 1 0 -0.948951 3.328707 -1.305605 21 1 0 -2.975239 3.647652 0.095732 22 1 0 -4.166487 1.648192 0.988174 23 7 0 -3.514040 -0.861814 0.704665 24 8 0 -4.662584 -0.671591 1.085875 25 8 0 -2.919953 -1.932008 0.793243 26 1 0 -1.957043 -1.932134 -1.524182 27 1 0 0.245931 -0.821113 1.369676 28 1 0 2.285826 0.185361 2.350167 29 1 0 6.401737 1.224210 1.147221 30 1 0 6.099940 -0.208986 0.135317 31 1 0 5.566205 1.405079 -0.414030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7828132 0.1956307 0.1807477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1334.2108764848 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.17D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.80D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006730 -0.000506 0.000228 Ang= -0.77 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018803446 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039004 0.000037478 0.000028187 2 8 -0.000079386 0.000058007 0.000045402 3 6 0.000005300 -0.000006789 -0.000047670 4 6 -0.000109638 0.000054042 -0.000064958 5 6 0.000571985 -0.000183947 -0.000249891 6 6 -0.000067488 0.000413998 0.001041903 7 6 -0.000057683 0.000138012 -0.000561791 8 6 -0.000035965 -0.000182428 -0.000065323 9 1 -0.000009738 -0.000056479 -0.000029645 10 1 0.000044978 0.000066954 0.000053523 11 7 -0.000464497 -0.000631782 0.000622209 12 6 0.000829760 -0.000613601 -0.001397746 13 6 -0.000727816 0.000149065 0.000029203 14 6 0.000078603 0.000233660 -0.000042306 15 6 -0.000057369 -0.000211731 -0.000013744 16 6 -0.000069608 0.000035616 0.000042884 17 6 0.000021496 -0.000197273 -0.000031754 18 6 0.000122288 0.000194615 0.000058075 19 1 -0.000052693 -0.000015659 -0.000112013 20 1 0.000001387 0.000025365 -0.000039154 21 1 0.000012651 -0.000016367 0.000056267 22 1 -0.000015142 0.000027596 0.000012629 23 7 0.000262775 0.000128386 0.000181134 24 8 -0.000121323 0.000160899 -0.000243434 25 8 -0.000047790 -0.000215468 0.000136769 26 1 0.000060187 0.000679522 0.000376886 27 1 -0.000107946 -0.000019489 0.000207887 28 1 -0.000021841 -0.000026014 0.000042447 29 1 -0.000026015 0.000024116 -0.000017489 30 1 0.000019520 -0.000005382 -0.000014772 31 1 0.000002002 -0.000044922 -0.000003715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397746 RMS 0.000291071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009431 RMS 0.000174747 Search for a local minimum. Step number 9 out of a maximum of 157 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 5 6 7 8 9 DE= -7.18D-05 DEPred=-9.39D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.6674D-01 5.0245D-01 Trust test= 7.65D-01 RLast= 1.67D-01 DXMaxT set to 5.15D-01 ITU= 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00309 0.01092 0.01416 0.01718 0.01749 Eigenvalues --- 0.01863 0.02087 0.02103 0.02166 0.02179 Eigenvalues --- 0.02206 0.02208 0.02214 0.02223 0.02231 Eigenvalues --- 0.02238 0.02263 0.02266 0.02280 0.02293 Eigenvalues --- 0.02298 0.02307 0.02351 0.03451 0.05457 Eigenvalues --- 0.10047 0.10652 0.10863 0.15022 0.15973 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16060 0.16122 Eigenvalues --- 0.21901 0.22008 0.22460 0.22880 0.23115 Eigenvalues --- 0.23871 0.24186 0.24317 0.24685 0.25000 Eigenvalues --- 0.25005 0.25104 0.25272 0.32679 0.34549 Eigenvalues --- 0.34560 0.35047 0.35288 0.35306 0.35795 Eigenvalues --- 0.35803 0.35821 0.35845 0.35891 0.35941 Eigenvalues --- 0.36112 0.36123 0.36641 0.40989 0.42327 Eigenvalues --- 0.42394 0.43048 0.43219 0.45085 0.45756 Eigenvalues --- 0.46379 0.46827 0.47171 0.47735 0.48203 Eigenvalues --- 0.48745 0.49373 0.50308 0.52774 0.87251 Eigenvalues --- 0.92958 0.94153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-5.37204871D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80194 0.51703 -0.31897 Iteration 1 RMS(Cart)= 0.01486353 RMS(Int)= 0.00006002 Iteration 2 RMS(Cart)= 0.00010445 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68257 0.00000 -0.00009 0.00004 -0.00005 2.68252 R2 2.05575 0.00003 -0.00006 0.00014 0.00009 2.05583 R3 2.06796 0.00002 -0.00002 0.00008 0.00006 2.06802 R4 2.06823 0.00004 -0.00005 0.00015 0.00011 2.06834 R5 2.57996 0.00003 0.00010 0.00005 0.00015 2.58011 R6 2.64093 0.00007 -0.00019 0.00024 0.00005 2.64098 R7 2.63611 0.00008 -0.00012 0.00021 0.00009 2.63621 R8 2.61311 0.00017 -0.00011 0.00039 0.00029 2.61340 R9 2.04647 0.00002 -0.00005 0.00011 0.00006 2.04653 R10 2.65165 -0.00039 0.00031 -0.00085 -0.00054 2.65111 R11 2.04593 0.00019 -0.00020 0.00047 0.00028 2.04620 R12 2.63310 0.00052 -0.00070 0.00133 0.00063 2.63373 R13 2.66342 -0.00029 0.00064 -0.00066 -0.00002 2.66340 R14 2.63003 0.00006 -0.00004 0.00024 0.00020 2.63022 R15 2.04710 -0.00001 0.00004 -0.00005 -0.00001 2.04709 R16 2.04264 0.00004 -0.00008 0.00018 0.00010 2.04274 R17 2.39980 -0.00101 0.00040 -0.00123 -0.00083 2.39897 R18 2.82417 0.00025 0.00052 0.00031 0.00084 2.82501 R19 2.05770 0.00023 -0.00026 0.00066 0.00040 2.05810 R20 2.64749 0.00003 -0.00029 0.00056 0.00027 2.64776 R21 2.64430 -0.00006 0.00013 -0.00025 -0.00012 2.64418 R22 2.62670 0.00019 -0.00013 0.00044 0.00030 2.62700 R23 2.78468 0.00013 0.00004 0.00035 0.00039 2.78507 R24 2.61777 0.00004 -0.00013 0.00020 0.00006 2.61783 R25 2.04169 0.00002 -0.00010 0.00013 0.00003 2.04171 R26 2.63094 0.00011 -0.00024 0.00033 0.00010 2.63103 R27 2.04563 0.00003 -0.00005 0.00012 0.00007 2.04570 R28 2.62155 0.00009 -0.00004 0.00021 0.00017 2.62173 R29 2.04694 -0.00000 0.00001 0.00000 0.00002 2.04695 R30 2.04363 0.00011 -0.00036 0.00056 0.00020 2.04383 R31 2.31494 -0.00027 0.00024 -0.00041 -0.00017 2.31477 R32 2.31913 -0.00026 0.00039 -0.00050 -0.00011 2.31902 A1 1.84848 0.00001 -0.00002 0.00007 0.00005 1.84853 A2 1.94395 0.00001 0.00001 0.00005 0.00005 1.94400 A3 1.94454 -0.00001 0.00011 -0.00011 0.00000 1.94454 A4 1.90817 -0.00001 -0.00001 -0.00003 -0.00003 1.90814 A5 1.90766 0.00001 -0.00010 0.00011 0.00001 1.90766 A6 1.90976 -0.00001 0.00000 -0.00008 -0.00008 1.90968 A7 2.06552 -0.00009 0.00006 -0.00030 -0.00024 2.06528 A8 2.02338 -0.00006 0.00011 -0.00022 -0.00012 2.02327 A9 2.17633 0.00005 -0.00014 0.00026 0.00013 2.17646 A10 2.08337 0.00001 0.00005 -0.00006 -0.00002 2.08335 A11 2.10210 0.00008 -0.00018 0.00033 0.00015 2.10226 A12 2.07089 -0.00001 0.00013 -0.00011 0.00002 2.07091 A13 2.11016 -0.00006 0.00005 -0.00022 -0.00017 2.11000 A14 2.10667 0.00002 -0.00009 0.00012 0.00002 2.10670 A15 2.09078 -0.00010 0.00036 -0.00059 -0.00023 2.09055 A16 2.08518 0.00008 -0.00029 0.00054 0.00025 2.08543 A17 2.06669 -0.00004 0.00041 -0.00053 -0.00013 2.06656 A18 2.14237 -0.00003 0.00072 -0.00129 -0.00057 2.14180 A19 2.07016 0.00007 -0.00094 0.00160 0.00065 2.07082 A20 2.11486 0.00005 -0.00036 0.00050 0.00013 2.11499 A21 2.07544 -0.00010 0.00071 -0.00095 -0.00024 2.07520 A22 2.09288 0.00005 -0.00034 0.00045 0.00010 2.09298 A23 2.09147 -0.00011 0.00031 -0.00053 -0.00022 2.09125 A24 2.11302 0.00006 -0.00001 0.00013 0.00012 2.11314 A25 2.07852 0.00005 -0.00028 0.00036 0.00008 2.07860 A26 2.15824 -0.00036 0.00232 -0.00247 -0.00015 2.15810 A27 2.24614 -0.00071 0.00420 -0.00570 -0.00145 2.24469 A28 2.02785 0.00031 -0.00078 0.00150 0.00078 2.02863 A29 2.00403 0.00047 -0.00206 0.00416 0.00216 2.00619 A30 2.16329 -0.00004 -0.00036 0.00091 0.00055 2.16384 A31 2.07686 -0.00006 0.00063 -0.00136 -0.00074 2.07613 A32 2.03588 0.00010 -0.00027 0.00056 0.00029 2.03617 A33 2.13943 -0.00013 0.00027 -0.00076 -0.00049 2.13893 A34 2.10157 0.00001 -0.00061 0.00108 0.00046 2.10203 A35 2.04186 0.00012 0.00034 -0.00032 0.00002 2.04188 A36 2.08220 0.00006 -0.00006 0.00034 0.00027 2.08247 A37 2.07699 -0.00004 -0.00003 -0.00018 -0.00021 2.07677 A38 2.12396 -0.00002 0.00009 -0.00016 -0.00006 2.12390 A39 2.08718 -0.00001 -0.00002 0.00004 0.00002 2.08720 A40 2.09273 -0.00004 0.00012 -0.00028 -0.00016 2.09257 A41 2.10328 0.00005 -0.00010 0.00024 0.00014 2.10342 A42 2.10137 -0.00004 0.00002 -0.00017 -0.00015 2.10122 A43 2.09526 0.00006 -0.00013 0.00036 0.00023 2.09549 A44 2.08654 -0.00002 0.00010 -0.00018 -0.00008 2.08646 A45 2.12020 0.00002 0.00006 0.00002 0.00008 2.12028 A46 2.07016 0.00003 -0.00018 0.00038 0.00020 2.07036 A47 2.09279 -0.00005 0.00011 -0.00038 -0.00028 2.09251 A48 2.05647 0.00010 0.00044 -0.00008 0.00035 2.05683 A49 2.05324 -0.00004 -0.00027 0.00056 0.00029 2.05353 A50 2.17344 -0.00006 -0.00016 -0.00047 -0.00064 2.17280 D1 -3.14144 0.00003 -0.00013 0.00139 0.00125 -3.14019 D2 -1.06859 0.00003 -0.00015 0.00142 0.00127 -1.06731 D3 1.06919 0.00002 -0.00006 0.00128 0.00121 1.07041 D4 3.11462 -0.00001 0.00016 -0.00082 -0.00066 3.11395 D5 -0.01166 0.00000 -0.00106 0.00083 -0.00022 -0.01188 D6 3.13001 0.00002 -0.00054 0.00117 0.00063 3.13064 D7 -0.02033 0.00005 -0.00084 0.00226 0.00142 -0.01892 D8 -0.02604 0.00001 0.00060 -0.00039 0.00022 -0.02582 D9 3.10681 0.00004 0.00030 0.00070 0.00100 3.10781 D10 3.12848 -0.00007 0.00195 -0.00367 -0.00172 3.12676 D11 0.00769 -0.00003 0.00062 -0.00129 -0.00067 0.00702 D12 0.00270 -0.00005 0.00070 -0.00196 -0.00126 0.00144 D13 -3.11809 -0.00001 -0.00063 0.00041 -0.00021 -3.11831 D14 0.00959 0.00001 -0.00025 0.00038 0.00013 0.00973 D15 3.11533 0.00007 -0.00105 0.00263 0.00158 3.11690 D16 -3.12305 -0.00002 0.00006 -0.00073 -0.00067 -3.12372 D17 -0.01732 0.00004 -0.00074 0.00152 0.00077 -0.01654 D18 0.02976 0.00001 -0.00136 0.00191 0.00055 0.03031 D19 3.07435 0.00001 0.00077 -0.00073 0.00004 3.07439 D20 -3.07608 -0.00005 -0.00057 -0.00031 -0.00088 -3.07696 D21 -0.03150 -0.00005 0.00156 -0.00295 -0.00139 -0.03289 D22 -0.05349 -0.00006 0.00270 -0.00432 -0.00162 -0.05511 D23 3.09295 -0.00003 0.00175 -0.00263 -0.00089 3.09206 D24 -3.10216 -0.00005 0.00056 -0.00163 -0.00107 -3.10323 D25 0.04428 -0.00002 -0.00039 0.00006 -0.00033 0.04395 D26 0.88823 -0.00031 0.00266 -0.00838 -0.00572 0.88251 D27 -2.35055 -0.00032 0.00488 -0.01115 -0.00627 -2.35682 D28 0.03768 0.00007 -0.00239 0.00438 0.00199 0.03967 D29 -3.12430 0.00003 -0.00109 0.00205 0.00096 -3.12334 D30 -3.10881 0.00005 -0.00142 0.00267 0.00125 -3.10756 D31 0.01240 0.00001 -0.00011 0.00034 0.00022 0.01262 D32 0.21071 -0.00015 -0.01284 0.00855 -0.00429 0.20643 D33 -3.04654 0.00066 0.00551 0.00840 0.01391 -3.03263 D34 -2.44006 0.00047 0.01626 0.00046 0.01672 -2.42334 D35 0.83428 0.00045 0.01642 -0.00068 0.01574 0.85001 D36 0.81588 -0.00033 -0.00195 0.00075 -0.00120 0.81467 D37 -2.19297 -0.00035 -0.00180 -0.00039 -0.00218 -2.19516 D38 -3.01770 -0.00000 -0.00056 0.00063 0.00006 -3.01764 D39 0.15234 0.00001 -0.00052 0.00088 0.00037 0.15270 D40 -0.00600 0.00001 -0.00066 0.00161 0.00095 -0.00504 D41 -3.11914 0.00002 -0.00061 0.00186 0.00125 -3.11789 D42 3.03314 -0.00003 0.00025 -0.00092 -0.00068 3.03247 D43 -0.09875 -0.00002 0.00141 -0.00194 -0.00054 -0.09928 D44 0.01470 -0.00004 0.00040 -0.00201 -0.00161 0.01309 D45 -3.11718 -0.00003 0.00157 -0.00304 -0.00147 -3.11866 D46 -0.00744 0.00002 0.00073 -0.00069 0.00004 -0.00740 D47 -3.14053 0.00001 0.00029 0.00013 0.00042 -3.14011 D48 3.10662 0.00001 0.00067 -0.00092 -0.00025 3.10638 D49 -0.02647 0.00000 0.00022 -0.00009 0.00013 -0.02633 D50 -2.83427 -0.00016 -0.00702 -0.00321 -0.01022 -2.84450 D51 0.31569 -0.00005 -0.00648 -0.00433 -0.01081 0.30488 D52 0.33422 -0.00015 -0.00697 -0.00296 -0.00993 0.32429 D53 -2.79900 -0.00004 -0.00643 -0.00409 -0.01052 -2.80952 D54 0.01241 -0.00001 -0.00052 0.00011 -0.00041 0.01200 D55 -3.12954 -0.00002 -0.00070 0.00043 -0.00027 -3.12981 D56 -3.13792 -0.00001 -0.00006 -0.00074 -0.00080 -3.13872 D57 0.00331 -0.00002 -0.00024 -0.00042 -0.00066 0.00265 D58 -0.00393 -0.00002 0.00028 -0.00052 -0.00025 -0.00418 D59 3.13149 0.00002 -0.00067 0.00149 0.00082 3.13231 D60 3.13802 -0.00001 0.00046 -0.00084 -0.00039 3.13763 D61 -0.00974 0.00003 -0.00049 0.00117 0.00068 -0.00906 D62 -0.01009 0.00005 -0.00023 0.00153 0.00131 -0.00878 D63 3.12168 0.00004 -0.00141 0.00258 0.00117 3.12284 D64 3.13764 0.00001 0.00072 -0.00047 0.00024 3.13789 D65 -0.01378 0.00000 -0.00046 0.00057 0.00011 -0.01367 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.061934 0.001800 NO RMS Displacement 0.014883 0.001200 NO Predicted change in Energy=-2.428284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123809 0.185076 0.159513 2 8 0 0.015543 0.524522 1.530795 3 6 0 1.223579 0.313522 2.131024 4 6 0 1.314966 0.697148 3.471778 5 6 0 2.491798 0.513711 4.174606 6 6 0 3.616915 -0.048771 3.553422 7 6 0 3.530839 -0.383428 2.203230 8 6 0 2.341517 -0.228878 1.496913 9 1 0 2.307921 -0.515084 0.455062 10 1 0 4.408824 -0.774952 1.703899 11 7 0 4.859602 -0.182353 4.204822 12 6 0 4.999700 -0.708297 5.351705 13 6 0 4.006088 -1.494356 6.145215 14 6 0 3.823898 -1.357713 7.527717 15 6 0 2.996238 -2.201019 8.260065 16 6 0 2.312787 -3.214456 7.608230 17 6 0 2.476058 -3.381436 6.235673 18 6 0 3.313169 -2.537235 5.520600 19 1 0 3.447576 -2.685058 4.457665 20 1 0 1.952075 -4.176738 5.719669 21 1 0 1.657290 -3.869701 8.167577 22 1 0 2.896775 -2.042514 9.324164 23 7 0 4.490380 -0.269228 8.264654 24 8 0 4.567820 -0.366917 9.483216 25 8 0 4.922536 0.677625 7.614529 26 1 0 5.996592 -0.655339 5.787065 27 1 0 2.557876 0.835879 5.206258 28 1 0 0.449734 1.146149 3.943591 29 1 0 -1.148941 0.433677 -0.106623 30 1 0 0.563198 0.762908 -0.466374 31 1 0 0.044086 -0.883646 -0.006668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419528 0.000000 3 C 2.391403 1.365337 0.000000 4 C 3.647382 2.342160 1.397549 0.000000 5 C 4.803163 3.622387 2.413438 1.382949 0.000000 6 C 5.056315 4.170079 2.807585 2.421162 1.402905 7 C 4.225686 3.692404 2.411307 2.772535 2.402246 8 C 2.835106 2.445182 1.395020 2.410689 2.782816 9 H 2.547721 2.737331 2.161304 3.399418 3.863578 10 H 4.883804 4.584705 3.393082 3.855442 3.382312 11 N 6.429145 5.578082 4.215115 3.724959 2.468180 12 C 7.348967 6.400080 5.067149 4.368829 3.027943 13 C 7.463590 6.425978 5.208120 4.380878 3.195107 14 C 8.500296 7.349112 6.219244 5.193056 4.064489 15 C 9.002615 7.848323 6.857870 5.844119 4.931044 16 C 8.542669 7.496166 6.605512 5.779838 5.071592 17 C 7.509929 6.591398 5.663000 5.061828 4.406861 18 C 6.925680 6.013920 4.897186 4.318763 3.434330 19 H 6.282242 5.535957 4.398967 4.118169 3.350487 20 H 7.365463 6.587766 5.794093 5.404968 4.967779 21 H 9.151099 8.127201 7.357135 6.559254 5.987864 22 H 9.903379 8.696423 7.751888 6.652690 5.763354 23 N 9.337582 8.123981 6.973737 5.829991 4.619071 24 O 10.452153 9.206459 8.105657 6.917418 5.767730 25 O 9.015846 7.817534 6.624477 5.493390 4.215261 26 H 8.356731 7.435110 6.089909 5.395127 4.031164 27 H 5.751923 4.479891 3.392679 2.138339 1.082804 28 H 3.946120 2.529135 2.139510 1.082976 2.150203 29 H 1.087900 2.011321 3.263487 4.352609 5.620525 30 H 1.094350 2.084572 2.717448 4.009803 5.031927 31 H 1.094519 2.085078 2.719217 4.026616 5.042515 6 7 8 9 10 6 C 0.000000 7 C 1.393708 0.000000 8 C 2.426583 1.391854 0.000000 9 H 3.395695 2.137511 1.080970 0.000000 10 H 2.138970 1.083273 2.148209 2.457829 0.000000 11 N 1.409410 2.410894 3.698065 4.547800 2.609404 12 C 2.362391 3.489411 4.706931 5.591075 3.695953 13 C 2.993086 4.123017 5.096954 6.018354 4.517192 14 C 4.189414 5.420819 6.312077 7.282216 5.882058 15 C 5.212475 6.346234 7.075183 8.014625 6.856557 16 C 5.306956 6.221929 6.801668 7.645551 6.723517 17 C 4.427492 5.134318 5.693204 6.454434 5.573718 18 C 3.186613 3.961213 4.739480 5.546106 4.344342 19 H 2.792193 3.222873 4.002779 4.693446 3.486507 20 H 4.950195 5.408054 5.793870 6.422650 5.808113 21 H 6.303178 7.158052 7.630302 8.435618 7.676427 22 H 6.147770 7.339095 8.053785 9.018912 7.871560 23 N 4.796587 6.137966 7.100814 8.112540 6.580723 24 O 6.013975 7.353489 8.291954 9.307881 7.791633 25 O 4.327227 5.687250 6.701390 7.714709 6.108144 26 H 3.319631 4.358641 5.652154 6.485077 4.382643 27 H 2.153146 3.384013 3.865199 4.945851 4.276366 28 H 3.407507 3.855084 3.384638 4.287469 4.937737 29 H 6.028438 5.282369 3.897897 3.628434 5.968880 30 H 5.113000 4.153043 2.828525 2.350822 4.675889 31 H 5.112374 4.158283 2.822705 2.339654 4.689221 11 12 13 14 15 11 N 0.000000 12 C 1.269483 0.000000 13 C 2.492982 1.494928 0.000000 14 C 3.673661 2.557202 1.401134 0.000000 15 C 4.898176 3.834141 2.447807 1.390151 0.000000 16 C 5.221408 4.311872 2.822486 2.395295 1.385297 17 C 4.476580 3.780985 2.431100 2.753454 2.400444 18 C 3.109372 2.493577 1.399242 2.383409 2.778156 19 H 2.884663 2.667580 2.139517 3.365812 3.859565 20 H 5.167551 4.631792 3.405178 3.836621 3.383393 21 H 6.289257 5.394007 3.905005 3.378416 2.141456 22 H 5.789694 4.688589 3.411271 2.134416 1.080428 23 N 4.077513 2.989559 2.495496 1.473795 2.442191 24 O 5.289673 4.168026 3.567760 2.314967 2.707379 25 O 3.517048 2.654639 2.777816 2.314550 3.523341 26 H 2.004983 1.089099 2.189595 2.871202 4.184134 27 H 2.708804 2.892774 2.899820 3.435670 4.329047 28 H 4.613036 5.111160 4.946420 5.522705 6.026621 29 H 7.420959 8.300798 8.329293 9.285546 9.701834 30 H 6.416594 7.463045 7.788571 8.890146 9.531803 31 H 6.435655 7.300755 7.342758 8.442670 8.876347 16 17 18 19 20 16 C 0.000000 17 C 1.392283 0.000000 18 C 2.411969 1.387358 0.000000 19 H 3.390291 2.142453 1.081549 0.000000 20 H 2.150061 1.083200 2.140135 2.460546 0.000000 21 H 1.082538 2.154306 3.394685 4.286251 2.484637 22 H 2.158453 3.392417 3.858139 4.939541 4.294153 23 N 3.721179 4.226121 3.749602 4.627834 5.309291 24 O 4.087692 4.899931 4.689003 5.646671 5.959961 25 O 4.686057 4.935836 4.160520 4.842411 5.998248 26 H 4.841089 4.475156 3.288358 3.519169 5.363107 27 H 4.715374 4.341905 3.470905 3.707959 5.075127 28 H 5.992948 5.464308 4.924788 4.891777 5.809011 29 H 9.209310 8.241385 7.771897 7.189381 8.050957 30 H 9.169499 8.108764 7.368659 6.667403 8.037177 31 H 8.280480 7.149844 6.631135 5.895685 6.875741 21 22 23 24 25 21 H 0.000000 22 H 2.492514 0.000000 23 N 4.582491 2.608962 0.000000 24 O 4.740420 2.371775 1.224922 0.000000 25 O 5.625466 3.798121 1.227172 2.169996 0.000000 26 H 5.901567 4.903488 2.925099 3.973173 2.503999 27 H 5.632312 5.035588 3.782806 4.876368 3.378821 28 H 6.667758 6.716111 6.082902 7.066502 5.805279 29 H 9.739424 10.556471 10.118018 11.193181 9.825402 30 H 9.859168 10.448474 9.629066 10.784611 9.182162 31 H 8.850832 9.825744 9.410729 10.525639 9.182565 26 27 28 29 30 26 H 0.000000 27 H 3.792867 0.000000 28 H 6.116485 2.476865 0.000000 29 H 9.326315 6.490683 4.412211 0.000000 30 H 8.404683 6.013553 4.428040 1.780234 0.000000 31 H 8.309741 6.037426 4.459727 1.780069 1.786602 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.695379 0.755872 0.472642 2 8 0 4.478620 0.605504 1.188146 3 6 0 3.416044 0.036217 0.547060 4 6 0 2.254477 -0.118649 1.308585 5 6 0 1.117968 -0.672958 0.748552 6 6 0 1.113041 -1.099923 -0.587794 7 6 0 2.290514 -0.985714 -1.324635 8 6 0 3.429496 -0.402430 -0.777133 9 1 0 4.319444 -0.315783 -1.384571 10 1 0 2.309010 -1.355581 -2.342642 11 7 0 0.005937 -1.741827 -1.178316 12 6 0 -1.179695 -1.291358 -1.124085 13 6 0 -1.645715 0.057467 -0.678770 14 6 0 -2.783388 0.271717 0.110517 15 6 0 -3.272364 1.543008 0.388443 16 6 0 -2.613501 2.649667 -0.121707 17 6 0 -1.483089 2.471616 -0.914751 18 6 0 -1.013186 1.195762 -1.190699 19 1 0 -0.144588 1.066084 -1.821944 20 1 0 -0.966992 3.331195 -1.324740 21 1 0 -2.979794 3.644395 0.097917 22 1 0 -4.153913 1.641695 1.005254 23 7 0 -3.496930 -0.866618 0.716424 24 8 0 -4.637770 -0.677350 1.120274 25 8 0 -2.902809 -1.937927 0.789010 26 1 0 -1.958426 -1.935475 -1.530074 27 1 0 0.231174 -0.809012 1.354812 28 1 0 2.266754 0.196854 2.344512 29 1 0 6.392998 1.221979 1.165172 30 1 0 6.093448 -0.212583 0.154462 31 1 0 5.567618 1.401771 -0.401694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7784448 0.1962052 0.1814620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1334.6727606683 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.16D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.75D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000174 -0.000549 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. SCF Done: E(RB3LYP) = -876.018827904 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014243 0.000010694 -0.000022685 2 8 0.000004691 0.000001618 0.000067246 3 6 -0.000024034 0.000052609 0.000012490 4 6 -0.000068921 0.000024639 -0.000004850 5 6 0.000227888 -0.000167273 -0.000148820 6 6 0.000108361 0.000158998 0.000708171 7 6 -0.000113935 0.000051397 -0.000370464 8 6 0.000112728 -0.000073291 -0.000030331 9 1 -0.000001340 -0.000033507 0.000006547 10 1 0.000031700 0.000030623 0.000053875 11 7 -0.000371960 -0.000496191 -0.000035502 12 6 0.000343588 0.000364314 -0.000363653 13 6 -0.000323197 0.000030884 0.000050297 14 6 0.000040233 0.000119261 -0.000047002 15 6 -0.000077921 -0.000132976 -0.000045543 16 6 -0.000016489 0.000024392 0.000044610 17 6 -0.000023868 -0.000055271 -0.000045126 18 6 0.000107798 0.000079739 0.000072931 19 1 0.000000627 0.000012111 -0.000080061 20 1 0.000005607 0.000017898 -0.000017482 21 1 0.000032396 -0.000012648 0.000032249 22 1 -0.000014197 0.000019514 -0.000002131 23 7 0.000353224 0.000025828 0.000156945 24 8 -0.000176322 0.000061374 -0.000124038 25 8 -0.000092417 -0.000135994 0.000013157 26 1 0.000026279 0.000013151 0.000056161 27 1 -0.000102413 0.000021913 0.000054157 28 1 0.000000952 -0.000005210 0.000012646 29 1 -0.000000970 0.000012284 -0.000007136 30 1 0.000003284 -0.000008520 0.000002040 31 1 -0.000005613 -0.000012360 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708171 RMS 0.000148155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512693 RMS 0.000093606 Search for a local minimum. Step number 10 out of a maximum of 157 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 5 6 7 8 9 10 DE= -2.45D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.6674D-01 1.0847D-01 Trust test= 1.01D+00 RLast= 3.62D-02 DXMaxT set to 5.15D-01 ITU= 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00300 0.01111 0.01411 0.01597 0.01739 Eigenvalues --- 0.01843 0.02085 0.02098 0.02169 0.02184 Eigenvalues --- 0.02203 0.02208 0.02219 0.02224 0.02229 Eigenvalues --- 0.02239 0.02252 0.02269 0.02282 0.02292 Eigenvalues --- 0.02302 0.02309 0.02350 0.04052 0.05629 Eigenvalues --- 0.10046 0.10651 0.11011 0.15071 0.15969 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16020 0.16119 Eigenvalues --- 0.21865 0.22002 0.22432 0.22674 0.23009 Eigenvalues --- 0.23848 0.24185 0.24233 0.24763 0.25000 Eigenvalues --- 0.25006 0.25118 0.25594 0.32713 0.34554 Eigenvalues --- 0.34560 0.35072 0.35305 0.35389 0.35802 Eigenvalues --- 0.35819 0.35826 0.35886 0.35896 0.35931 Eigenvalues --- 0.36117 0.36124 0.36613 0.41379 0.42324 Eigenvalues --- 0.42384 0.42961 0.43154 0.45137 0.45875 Eigenvalues --- 0.46256 0.46616 0.47222 0.48036 0.48183 Eigenvalues --- 0.48664 0.49396 0.51341 0.52786 0.82862 Eigenvalues --- 0.92931 0.94164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.40082201D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89922 -0.66466 -0.30254 0.06798 Iteration 1 RMS(Cart)= 0.01286913 RMS(Int)= 0.00010942 Iteration 2 RMS(Cart)= 0.00012436 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00002 -0.00016 0.00016 0.00000 2.68252 R2 2.05583 0.00001 0.00012 -0.00009 0.00003 2.05587 R3 2.06802 -0.00000 0.00009 -0.00009 -0.00000 2.06802 R4 2.06834 0.00001 0.00014 -0.00008 0.00007 2.06841 R5 2.58011 -0.00003 0.00036 -0.00030 0.00005 2.58017 R6 2.64098 0.00000 -0.00001 -0.00010 -0.00010 2.64088 R7 2.63621 0.00007 -0.00003 0.00017 0.00014 2.63635 R8 2.61340 0.00004 0.00044 -0.00024 0.00021 2.61360 R9 2.04653 0.00000 0.00007 -0.00006 0.00001 2.04654 R10 2.65111 -0.00015 -0.00077 0.00020 -0.00057 2.65054 R11 2.04620 0.00005 0.00024 -0.00009 0.00015 2.04635 R12 2.63373 0.00027 0.00047 0.00032 0.00079 2.63452 R13 2.66340 -0.00031 0.00047 -0.00091 -0.00043 2.66296 R14 2.63022 -0.00009 0.00040 -0.00058 -0.00018 2.63004 R15 2.04709 -0.00001 -0.00004 -0.00001 -0.00005 2.04704 R16 2.04274 0.00000 0.00013 -0.00011 0.00002 2.04276 R17 2.39897 -0.00043 -0.00153 0.00065 -0.00088 2.39809 R18 2.82501 0.00010 0.00110 -0.00004 0.00107 2.82607 R19 2.05810 0.00005 0.00058 -0.00036 0.00023 2.05833 R20 2.64776 -0.00002 0.00031 -0.00017 0.00015 2.64791 R21 2.64418 -0.00008 -0.00030 -0.00000 -0.00030 2.64388 R22 2.62700 0.00011 0.00041 0.00007 0.00048 2.62748 R23 2.78507 0.00002 0.00041 -0.00007 0.00034 2.78541 R24 2.61783 -0.00003 0.00012 -0.00027 -0.00014 2.61769 R25 2.04171 0.00000 -0.00001 -0.00004 -0.00005 2.04167 R26 2.63103 0.00004 0.00002 0.00001 0.00003 2.63107 R27 2.04570 0.00000 0.00008 -0.00006 0.00002 2.04572 R28 2.62173 0.00001 0.00031 -0.00025 0.00005 2.62178 R29 2.04695 -0.00001 0.00004 -0.00007 -0.00003 2.04693 R30 2.04383 0.00008 0.00032 -0.00005 0.00027 2.04410 R31 2.31477 -0.00014 -0.00018 -0.00007 -0.00025 2.31451 R32 2.31902 -0.00014 -0.00001 -0.00011 -0.00012 2.31890 A1 1.84853 0.00000 0.00009 -0.00002 0.00007 1.84860 A2 1.94400 0.00000 0.00010 -0.00008 0.00003 1.94402 A3 1.94454 -0.00000 0.00005 -0.00004 0.00002 1.94455 A4 1.90814 -0.00000 -0.00005 -0.00001 -0.00006 1.90809 A5 1.90766 0.00000 -0.00006 0.00005 -0.00001 1.90765 A6 1.90968 -0.00000 -0.00014 0.00009 -0.00005 1.90963 A7 2.06528 -0.00003 -0.00028 0.00003 -0.00025 2.06504 A8 2.02327 -0.00004 -0.00010 -0.00010 -0.00020 2.02307 A9 2.17646 0.00001 0.00013 -0.00003 0.00010 2.17656 A10 2.08335 0.00002 -0.00003 0.00014 0.00010 2.08346 A11 2.10226 0.00002 0.00019 -0.00010 0.00009 2.10235 A12 2.07091 0.00000 0.00006 0.00004 0.00010 2.07101 A13 2.11000 -0.00002 -0.00024 0.00005 -0.00019 2.10981 A14 2.10670 0.00001 -0.00006 0.00016 0.00011 2.10680 A15 2.09055 -0.00011 -0.00000 -0.00104 -0.00104 2.08951 A16 2.08543 0.00010 0.00011 0.00084 0.00095 2.08638 A17 2.06656 -0.00004 0.00001 -0.00032 -0.00031 2.06625 A18 2.14180 0.00019 -0.00086 0.00223 0.00137 2.14317 A19 2.07082 -0.00015 0.00080 -0.00196 -0.00116 2.06965 A20 2.11499 0.00004 0.00006 0.00027 0.00033 2.11532 A21 2.07520 -0.00009 0.00006 -0.00066 -0.00060 2.07460 A22 2.09298 0.00005 -0.00013 0.00040 0.00027 2.09325 A23 2.09125 -0.00006 -0.00022 -0.00013 -0.00035 2.09090 A24 2.11314 0.00004 0.00013 0.00015 0.00028 2.11342 A25 2.07860 0.00002 0.00007 -0.00001 0.00006 2.07866 A26 2.15810 -0.00015 -0.00051 0.00156 0.00105 2.15914 A27 2.24469 -0.00051 -0.00225 0.00004 -0.00225 2.24244 A28 2.02863 0.00029 0.00076 0.00091 0.00163 2.03026 A29 2.00619 0.00023 0.00199 -0.00132 0.00063 2.00682 A30 2.16384 0.00021 0.00154 0.00038 0.00192 2.16576 A31 2.07613 -0.00025 -0.00174 -0.00030 -0.00204 2.07409 A32 2.03617 0.00004 0.00055 -0.00032 0.00023 2.03639 A33 2.13893 -0.00009 -0.00088 0.00009 -0.00079 2.13814 A34 2.10203 0.00005 0.00081 -0.00010 0.00072 2.10275 A35 2.04188 0.00004 0.00007 -0.00001 0.00006 2.04195 A36 2.08247 0.00006 0.00048 0.00012 0.00059 2.08307 A37 2.07677 -0.00003 -0.00047 0.00004 -0.00043 2.07635 A38 2.12390 -0.00002 -0.00001 -0.00015 -0.00016 2.12374 A39 2.08720 -0.00002 0.00007 -0.00015 -0.00008 2.08712 A40 2.09257 -0.00002 -0.00018 -0.00007 -0.00025 2.09232 A41 2.10342 0.00004 0.00011 0.00022 0.00033 2.10375 A42 2.10122 -0.00004 -0.00032 -0.00003 -0.00035 2.10087 A43 2.09549 0.00004 0.00031 0.00008 0.00040 2.09589 A44 2.08646 -0.00000 0.00001 -0.00006 -0.00004 2.08642 A45 2.12028 0.00005 0.00013 0.00028 0.00041 2.12069 A46 2.07036 -0.00004 -0.00003 -0.00031 -0.00033 2.07002 A47 2.09251 -0.00001 -0.00011 0.00003 -0.00008 2.09243 A48 2.05683 0.00000 0.00046 -0.00006 0.00039 2.05722 A49 2.05353 -0.00009 0.00027 -0.00049 -0.00022 2.05331 A50 2.17280 0.00009 -0.00069 0.00052 -0.00018 2.17262 D1 -3.14019 0.00002 0.00180 0.00077 0.00257 -3.13762 D2 -1.06731 0.00002 0.00185 0.00071 0.00256 -1.06475 D3 1.07041 0.00002 0.00178 0.00074 0.00253 1.07293 D4 3.11395 0.00000 -0.00135 0.00094 -0.00041 3.11355 D5 -0.01188 -0.00000 -0.00090 0.00030 -0.00061 -0.01248 D6 3.13064 0.00001 0.00083 -0.00028 0.00055 3.13119 D7 -0.01892 0.00001 0.00219 -0.00123 0.00097 -0.01795 D8 -0.02582 0.00001 0.00042 0.00032 0.00074 -0.02508 D9 3.10781 0.00001 0.00178 -0.00062 0.00115 3.10896 D10 3.12676 -0.00002 -0.00188 0.00064 -0.00124 3.12553 D11 0.00702 -0.00001 -0.00074 -0.00018 -0.00092 0.00611 D12 0.00144 -0.00002 -0.00142 -0.00002 -0.00144 -0.00000 D13 -3.11831 -0.00002 -0.00028 -0.00084 -0.00112 -3.11942 D14 0.00973 0.00000 0.00025 -0.00022 0.00003 0.00975 D15 3.11690 0.00001 0.00179 -0.00122 0.00057 3.11747 D16 -3.12372 -0.00000 -0.00115 0.00075 -0.00040 -3.12412 D17 -0.01654 0.00001 0.00039 -0.00025 0.00014 -0.01640 D18 0.03031 -0.00000 0.00009 -0.00020 -0.00011 0.03020 D19 3.07439 -0.00002 -0.00040 -0.00094 -0.00134 3.07305 D20 -3.07696 -0.00001 -0.00144 0.00083 -0.00061 -3.07758 D21 -0.03289 -0.00003 -0.00194 0.00010 -0.00184 -0.03473 D22 -0.05511 -0.00001 -0.00112 0.00050 -0.00062 -0.05573 D23 3.09206 -0.00001 -0.00043 0.00002 -0.00041 3.09165 D24 -3.10323 -0.00001 -0.00055 0.00097 0.00042 -3.10281 D25 0.04395 -0.00001 0.00014 0.00049 0.00062 0.04457 D26 0.88251 -0.00017 0.00029 -0.00732 -0.00703 0.87548 D27 -2.35682 -0.00018 -0.00025 -0.00797 -0.00822 -2.36505 D28 0.03967 0.00002 0.00179 -0.00039 0.00140 0.04107 D29 -3.12334 0.00002 0.00068 0.00041 0.00109 -3.12225 D30 -3.10756 0.00002 0.00109 0.00009 0.00119 -3.10637 D31 0.01262 0.00001 -0.00002 0.00089 0.00087 0.01349 D32 0.20643 0.00000 -0.00082 0.00326 0.00244 0.20887 D33 -3.03263 0.00001 0.00422 -0.00171 0.00251 -3.03012 D34 -2.42334 0.00001 0.01654 -0.00680 0.00974 -2.41360 D35 0.85001 -0.00001 0.01330 -0.00456 0.00874 0.85875 D36 0.81467 -0.00001 0.01161 -0.00199 0.00962 0.82429 D37 -2.19516 -0.00002 0.00838 0.00025 0.00862 -2.18654 D38 -3.01764 -0.00001 -0.00156 -0.00034 -0.00191 -3.01954 D39 0.15270 -0.00001 -0.00178 0.00032 -0.00147 0.15123 D40 -0.00504 -0.00002 0.00144 -0.00253 -0.00109 -0.00613 D41 -3.11789 -0.00002 0.00121 -0.00187 -0.00065 -3.11854 D42 3.03247 0.00003 0.00096 -0.00002 0.00094 3.03340 D43 -0.09928 0.00001 0.00063 -0.00013 0.00049 -0.09879 D44 0.01309 0.00000 -0.00213 0.00200 -0.00013 0.01296 D45 -3.11866 -0.00001 -0.00247 0.00189 -0.00058 -3.11924 D46 -0.00740 0.00003 0.00001 0.00181 0.00182 -0.00558 D47 -3.14011 0.00001 0.00064 0.00069 0.00133 -3.13878 D48 3.10638 0.00003 0.00024 0.00117 0.00141 3.10779 D49 -0.02633 0.00001 0.00087 0.00005 0.00092 -0.02542 D50 -2.84450 -0.00018 -0.01842 -0.00618 -0.02460 -2.86910 D51 0.30488 0.00002 -0.02150 -0.00204 -0.02354 0.28134 D52 0.32429 -0.00017 -0.01861 -0.00556 -0.02417 0.30012 D53 -2.80952 0.00002 -0.02169 -0.00142 -0.02311 -2.83263 D54 0.01200 -0.00002 -0.00083 -0.00047 -0.00130 0.01071 D55 -3.12981 -0.00003 -0.00039 -0.00145 -0.00184 -3.13165 D56 -3.13872 -0.00000 -0.00147 0.00068 -0.00079 -3.13951 D57 0.00265 -0.00001 -0.00104 -0.00030 -0.00134 0.00132 D58 -0.00418 -0.00000 0.00014 -0.00001 0.00013 -0.00405 D59 3.13231 0.00001 0.00157 -0.00090 0.00067 3.13298 D60 3.13763 0.00001 -0.00030 0.00097 0.00068 3.13831 D61 -0.00906 0.00002 0.00113 0.00009 0.00122 -0.00784 D62 -0.00878 0.00001 0.00141 -0.00080 0.00061 -0.00818 D63 3.12284 0.00002 0.00175 -0.00069 0.00105 3.12390 D64 3.13789 -0.00000 -0.00001 0.00008 0.00006 3.13795 D65 -0.01367 0.00001 0.00033 0.00019 0.00051 -0.01316 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.076629 0.001800 NO RMS Displacement 0.012873 0.001200 NO Predicted change in Energy=-6.880894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125804 0.195113 0.162825 2 8 0 0.014598 0.527962 1.535619 3 6 0 1.223021 0.313256 2.133815 4 6 0 1.315680 0.690894 3.476125 5 6 0 2.493117 0.504063 4.177259 6 6 0 3.617449 -0.055784 3.552963 7 6 0 3.529900 -0.384563 2.200991 8 6 0 2.339986 -0.227492 1.496419 9 1 0 2.305282 -0.510105 0.453614 10 1 0 4.407713 -0.773660 1.699519 11 7 0 4.861530 -0.191813 4.200686 12 6 0 5.004764 -0.714937 5.347955 13 6 0 4.010448 -1.498396 6.144213 14 6 0 3.820384 -1.353092 7.524850 15 6 0 2.990002 -2.193987 8.257369 16 6 0 2.314006 -3.214267 7.608603 17 6 0 2.485865 -3.389925 6.238162 18 6 0 3.324308 -2.547358 5.522665 19 1 0 3.464870 -2.701061 4.461217 20 1 0 1.967470 -4.190085 5.724059 21 1 0 1.658098 -3.868248 8.168965 22 1 0 2.883168 -2.028281 9.319631 23 7 0 4.479840 -0.258344 8.259185 24 8 0 4.527270 -0.335357 9.480628 25 8 0 4.935732 0.673412 7.603604 26 1 0 6.002539 -0.662387 5.781639 27 1 0 2.558859 0.821571 5.210458 28 1 0 0.450909 1.137683 3.950888 29 1 0 -1.150167 0.448058 -0.102253 30 1 0 0.562968 0.773618 -0.460492 31 1 0 0.038826 -0.873391 -0.008186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419529 0.000000 3 C 2.391252 1.365366 0.000000 4 C 3.647140 2.341992 1.397495 0.000000 5 C 4.803111 3.622415 2.413548 1.383059 0.000000 6 C 5.056474 4.170248 2.807749 2.421068 1.402603 7 C 4.225437 3.692258 2.411048 2.772245 2.402126 8 C 2.834994 2.445338 1.395096 2.410782 2.783078 9 H 2.547955 2.737801 2.161548 3.399600 3.863852 10 H 4.883926 4.584817 3.392972 3.855115 3.381929 11 N 6.428650 5.577940 4.214950 3.725213 2.468638 12 C 7.350952 6.401599 5.068477 4.369148 3.027353 13 C 7.466830 6.427448 5.209139 4.378751 3.190775 14 C 8.495219 7.341203 6.211785 5.181081 4.051794 15 C 8.996537 7.838620 6.848824 5.829767 4.916672 16 C 8.544949 7.494844 6.603557 5.772721 5.062823 17 C 7.522169 6.600827 5.670448 5.064707 4.405737 18 C 6.939186 6.025638 4.907425 4.325411 3.436883 19 H 6.305311 5.557886 4.419140 4.134584 3.361214 20 H 7.385058 6.604295 5.807249 5.413132 4.970304 21 H 9.153768 8.125825 7.355086 6.551776 5.978969 22 H 9.891637 8.680663 7.737883 6.633060 5.745337 23 N 9.325697 8.109440 6.960873 5.812971 4.603309 24 O 10.428516 9.177837 8.081734 6.886331 5.741788 25 O 9.011832 7.814037 6.620614 5.490097 4.211281 26 H 8.358407 7.436469 6.091165 5.395684 4.031214 27 H 5.751388 4.479276 3.392430 2.137868 1.082882 28 H 3.945941 2.528962 2.139530 1.082982 2.150193 29 H 1.087918 2.011388 3.263463 4.352488 5.620576 30 H 1.094349 2.084590 2.716254 4.008787 5.030593 31 H 1.094554 2.085116 2.720040 4.027129 5.043696 6 7 8 9 10 6 C 0.000000 7 C 1.394126 0.000000 8 C 2.427090 1.391757 0.000000 9 H 3.396196 2.137469 1.080979 0.000000 10 H 2.138952 1.083248 2.148265 2.458039 0.000000 11 N 1.409180 2.410223 3.697637 4.547116 2.607745 12 C 2.362441 3.491097 4.708819 5.593187 3.697432 13 C 2.991681 4.125597 5.099768 6.022228 4.520881 14 C 4.183309 5.419032 6.308766 7.280696 5.883466 15 C 5.205481 6.343911 7.071072 8.012670 6.858033 16 C 5.303130 6.223173 6.802962 7.648950 6.727365 17 C 4.428010 5.140132 5.701437 6.464284 5.580109 18 C 3.189608 3.969064 4.749876 5.557346 4.351576 19 H 2.801017 3.237131 4.021684 4.712305 3.497257 20 H 4.952629 5.416197 5.806363 6.436922 5.815812 21 H 6.299318 7.159358 7.631706 8.439349 7.680532 22 H 6.138760 7.334514 8.046150 9.013604 7.871747 23 N 4.788870 6.133517 7.093302 8.106727 6.580271 24 O 6.003595 7.347808 8.279096 9.298104 7.794360 25 O 4.321724 5.681893 6.696808 7.709886 6.101724 26 H 3.320184 4.360295 5.653896 6.486968 4.384011 27 H 2.153521 3.384460 3.865556 4.946233 4.276647 28 H 3.407298 3.854809 3.384779 4.287753 4.937427 29 H 6.028649 5.282160 3.897856 3.628663 5.969004 30 H 5.111319 4.150609 2.826573 2.349296 4.673519 31 H 5.114372 4.160170 2.824245 2.341380 4.691841 11 12 13 14 15 11 N 0.000000 12 C 1.269016 0.000000 13 C 2.491746 1.495493 0.000000 14 C 3.671868 2.559076 1.401212 0.000000 15 C 4.895711 3.835562 2.447566 1.390403 0.000000 16 C 5.219100 4.312465 2.822510 2.395863 1.385222 17 C 4.474708 3.780593 2.431267 2.754124 2.400337 18 C 3.107937 2.492433 1.399082 2.383507 2.777631 19 H 2.883550 2.665008 2.139283 3.365896 3.859195 20 H 5.165504 4.630687 3.405214 3.837274 3.383436 21 H 6.286922 5.394593 3.905044 3.378813 2.141246 22 H 5.787065 4.690442 3.410984 2.134360 1.080404 23 N 4.076951 2.993206 2.496230 1.473976 2.442608 24 O 5.292459 4.177447 3.570914 2.315284 2.704451 25 O 3.511975 2.649572 2.775378 2.314502 3.526365 26 H 2.005680 1.089219 2.190616 2.877092 4.189321 27 H 2.710882 2.891750 2.891584 3.417165 4.308496 28 H 4.613408 5.110929 4.942662 5.507316 6.007728 29 H 7.420594 8.303042 8.333005 9.280259 9.695600 30 H 6.413757 7.462132 7.789050 8.882530 9.523564 31 H 6.437207 7.305745 7.349587 8.442567 8.875405 16 17 18 19 20 16 C 0.000000 17 C 1.392300 0.000000 18 C 2.411766 1.387387 0.000000 19 H 3.390266 2.142549 1.081690 0.000000 20 H 2.150306 1.083186 2.140122 2.460522 0.000000 21 H 1.082549 2.154528 3.394688 4.286507 2.485328 22 H 2.158269 3.392252 3.857589 4.939149 4.294187 23 N 3.721770 4.226970 3.750118 4.628347 5.310128 24 O 4.085478 4.900133 4.691006 5.649755 5.960144 25 O 4.689085 4.937306 4.159369 4.839948 5.999740 26 H 4.843053 4.473799 3.285286 3.512758 5.360015 27 H 4.700961 4.335689 3.468871 3.713645 5.072497 28 H 5.982431 5.465519 4.930155 4.907174 5.816288 29 H 9.212514 8.255404 7.786728 7.213930 8.073285 30 H 9.169496 8.118164 7.379163 6.687126 8.053549 31 H 8.286834 7.165041 6.647321 5.920619 6.897736 21 22 23 24 25 21 H 0.000000 22 H 2.492049 0.000000 23 N 4.582769 2.608943 0.000000 24 O 4.736446 2.365371 1.224787 0.000000 25 O 5.629315 3.802224 1.227108 2.169718 0.000000 26 H 5.903477 4.910552 2.936000 3.995733 2.498398 27 H 5.617698 5.011201 3.761798 4.842259 3.376185 28 H 6.656487 6.690486 6.061568 7.025994 5.802717 29 H 9.743196 10.543810 10.104931 11.165958 9.821873 30 H 9.859703 10.434786 9.614552 10.759711 9.173917 31 H 8.857596 9.819991 9.404803 10.510623 9.182137 26 27 28 29 30 26 H 0.000000 27 H 3.793061 0.000000 28 H 6.116576 2.475863 0.000000 29 H 9.328155 6.490091 4.412139 0.000000 30 H 8.403288 6.012117 4.427796 1.780213 0.000000 31 H 8.314594 6.038022 4.459652 1.780107 1.786601 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.693380 0.752778 0.483888 2 8 0 4.473254 0.606336 1.194458 3 6 0 3.412212 0.038590 0.549417 4 6 0 2.247247 -0.112903 1.306317 5 6 0 1.111893 -0.666014 0.742499 6 6 0 1.111473 -1.095104 -0.592858 7 6 0 2.292610 -0.984072 -1.325098 8 6 0 3.430207 -0.401352 -0.774373 9 1 0 4.322431 -0.316446 -1.378726 10 1 0 2.314265 -1.356108 -2.342225 11 7 0 0.007225 -1.737300 -1.187846 12 6 0 -1.179689 -1.291465 -1.134288 13 6 0 -1.648229 0.056196 -0.686203 14 6 0 -2.779894 0.268769 0.112259 15 6 0 -3.268190 1.539976 0.393011 16 6 0 -2.616640 2.647271 -0.124890 17 6 0 -1.492763 2.470461 -0.927472 18 6 0 -1.022605 1.195008 -1.204982 19 1 0 -0.158565 1.065981 -1.842823 20 1 0 -0.981736 3.330268 -1.343257 21 1 0 -2.984000 3.641372 0.095843 22 1 0 -4.144101 1.637802 1.017896 23 7 0 -3.486863 -0.870004 0.725444 24 8 0 -4.614525 -0.675821 1.162219 25 8 0 -2.899854 -1.946615 0.771504 26 1 0 -1.956846 -1.936552 -1.542070 27 1 0 0.222685 -0.798499 1.346146 28 1 0 2.255583 0.204549 2.341694 29 1 0 6.390021 1.215814 1.179484 30 1 0 6.089184 -0.216878 0.166545 31 1 0 5.571451 1.399781 -0.390509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7751679 0.1964403 0.1818965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1334.8621664676 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.15D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.69D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000174 -0.000364 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018838156 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008249 -0.000000040 -0.000053383 2 8 0.000056338 -0.000032418 0.000034077 3 6 -0.000108609 0.000037992 0.000045571 4 6 -0.000014760 -0.000006602 0.000010414 5 6 -0.000036698 -0.000105913 0.000016606 6 6 0.000267601 0.000043981 0.000261401 7 6 -0.000134863 0.000010511 -0.000142507 8 6 0.000155877 -0.000016510 0.000014231 9 1 -0.000007579 0.000001622 0.000009274 10 1 0.000026282 0.000009166 0.000031985 11 7 -0.000205380 -0.000063745 -0.000417204 12 6 0.000111114 0.000032880 0.000227114 13 6 0.000044184 0.000131075 0.000180020 14 6 -0.000077557 -0.000030372 -0.000012797 15 6 0.000006529 -0.000063393 -0.000014379 16 6 0.000015820 0.000006005 0.000038742 17 6 0.000004778 0.000025543 -0.000042110 18 6 -0.000016489 -0.000011724 -0.000071975 19 1 -0.000009566 0.000020422 -0.000012842 20 1 0.000006124 -0.000005147 -0.000000497 21 1 0.000002204 0.000002489 -0.000001569 22 1 -0.000008163 0.000007513 -0.000006973 23 7 0.000025632 -0.000026023 -0.000022773 24 8 -0.000027542 0.000037177 -0.000009957 25 8 0.000014774 0.000015006 0.000033335 26 1 -0.000065308 -0.000064673 -0.000077611 27 1 -0.000023547 0.000024775 -0.000021987 28 1 0.000009451 0.000014830 -0.000013047 29 1 0.000005544 0.000002653 0.000003425 30 1 -0.000006161 -0.000002998 0.000005836 31 1 -0.000001783 0.000005916 0.000009577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417204 RMS 0.000082012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271766 RMS 0.000057072 Search for a local minimum. Step number 11 out of a maximum of 157 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 5 6 7 8 9 10 11 DE= -1.03D-05 DEPred=-6.88D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 8.6674D-01 1.6001D-01 Trust test= 1.49D+00 RLast= 5.33D-02 DXMaxT set to 5.15D-01 ITU= 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00231 0.01070 0.01357 0.01437 0.01738 Eigenvalues --- 0.01843 0.02097 0.02117 0.02175 0.02183 Eigenvalues --- 0.02206 0.02211 0.02221 0.02224 0.02230 Eigenvalues --- 0.02240 0.02258 0.02276 0.02282 0.02296 Eigenvalues --- 0.02298 0.02328 0.02350 0.04141 0.05866 Eigenvalues --- 0.10047 0.10651 0.11233 0.15070 0.15857 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16131 Eigenvalues --- 0.21682 0.21994 0.22341 0.22597 0.22977 Eigenvalues --- 0.23790 0.23995 0.24250 0.24774 0.25000 Eigenvalues --- 0.25038 0.25269 0.25557 0.32720 0.34556 Eigenvalues --- 0.34560 0.35003 0.35306 0.35512 0.35802 Eigenvalues --- 0.35819 0.35831 0.35888 0.35921 0.35968 Eigenvalues --- 0.36118 0.36128 0.36591 0.41261 0.42318 Eigenvalues --- 0.42379 0.42977 0.43137 0.45156 0.45399 Eigenvalues --- 0.45990 0.46711 0.47118 0.48125 0.48271 Eigenvalues --- 0.48637 0.49536 0.51890 0.52847 0.85929 Eigenvalues --- 0.92946 0.94176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-4.41776508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50193 -0.38554 -0.07881 -0.06913 0.03155 Iteration 1 RMS(Cart)= 0.00750300 RMS(Int)= 0.00003535 Iteration 2 RMS(Cart)= 0.00004125 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00003 -0.00001 0.00009 0.00008 2.68260 R2 2.05587 -0.00001 0.00004 -0.00004 -0.00000 2.05587 R3 2.06802 -0.00001 0.00001 -0.00004 -0.00003 2.06799 R4 2.06841 -0.00001 0.00005 -0.00005 0.00000 2.06841 R5 2.58017 -0.00004 0.00006 -0.00011 -0.00005 2.58011 R6 2.64088 -0.00002 -0.00003 -0.00004 -0.00008 2.64080 R7 2.63635 0.00006 0.00008 0.00009 0.00017 2.63652 R8 2.61360 0.00001 0.00016 -0.00005 0.00011 2.61372 R9 2.04654 -0.00001 0.00002 -0.00004 -0.00002 2.04652 R10 2.65054 0.00003 -0.00040 0.00029 -0.00011 2.65043 R11 2.04635 -0.00002 0.00012 -0.00015 -0.00002 2.04633 R12 2.63452 0.00005 0.00052 -0.00013 0.00038 2.63490 R13 2.66296 -0.00026 -0.00023 -0.00043 -0.00066 2.66231 R14 2.63004 -0.00011 -0.00004 -0.00025 -0.00029 2.62975 R15 2.04704 0.00000 -0.00003 0.00003 -0.00001 2.04704 R16 2.04276 -0.00001 0.00003 -0.00005 -0.00002 2.04274 R17 2.39809 0.00016 -0.00064 0.00063 -0.00002 2.39807 R18 2.82607 -0.00001 0.00062 -0.00015 0.00048 2.82655 R19 2.05833 -0.00009 0.00020 -0.00042 -0.00022 2.05811 R20 2.64791 -0.00001 0.00013 -0.00014 -0.00000 2.64790 R21 2.64388 0.00003 -0.00019 0.00020 0.00001 2.64389 R22 2.62748 0.00002 0.00030 -0.00006 0.00023 2.62771 R23 2.78541 0.00003 0.00022 0.00000 0.00022 2.78563 R24 2.61769 -0.00002 -0.00005 -0.00005 -0.00010 2.61759 R25 2.04167 -0.00000 -0.00001 -0.00003 -0.00004 2.04163 R26 2.63107 0.00002 0.00004 0.00000 0.00005 2.63111 R27 2.04572 -0.00000 0.00002 -0.00003 -0.00000 2.04572 R28 2.62178 -0.00004 0.00006 -0.00012 -0.00005 2.62173 R29 2.04693 0.00000 -0.00001 0.00001 0.00000 2.04693 R30 2.04410 0.00001 0.00020 -0.00013 0.00007 2.04416 R31 2.31451 -0.00001 -0.00017 0.00007 -0.00010 2.31441 R32 2.31890 -0.00000 -0.00010 0.00008 -0.00002 2.31888 A1 1.84860 -0.00000 0.00005 -0.00005 -0.00001 1.84860 A2 1.94402 0.00000 0.00002 0.00001 0.00003 1.94405 A3 1.94455 -0.00001 0.00000 -0.00008 -0.00007 1.94448 A4 1.90809 0.00000 -0.00003 0.00001 -0.00002 1.90807 A5 1.90765 0.00001 -0.00000 0.00003 0.00003 1.90768 A6 1.90963 0.00001 -0.00004 0.00008 0.00004 1.90967 A7 2.06504 0.00003 -0.00016 0.00023 0.00007 2.06511 A8 2.02307 0.00002 -0.00012 0.00016 0.00004 2.02311 A9 2.17656 -0.00001 0.00008 -0.00010 -0.00002 2.17654 A10 2.08346 -0.00000 0.00005 -0.00006 -0.00002 2.08344 A11 2.10235 -0.00000 0.00008 -0.00004 0.00004 2.10239 A12 2.07101 -0.00000 0.00005 -0.00005 -0.00000 2.07101 A13 2.10981 0.00001 -0.00013 0.00009 -0.00004 2.10976 A14 2.10680 0.00001 0.00006 0.00005 0.00010 2.10691 A15 2.08951 -0.00004 -0.00056 -0.00006 -0.00062 2.08889 A16 2.08638 0.00003 0.00052 -0.00002 0.00050 2.08688 A17 2.06625 -0.00003 -0.00019 -0.00009 -0.00028 2.06597 A18 2.14317 0.00010 0.00053 0.00060 0.00114 2.14431 A19 2.06965 -0.00006 -0.00041 -0.00039 -0.00080 2.06885 A20 2.11532 0.00003 0.00020 0.00005 0.00026 2.11558 A21 2.07460 -0.00006 -0.00036 -0.00019 -0.00055 2.07404 A22 2.09325 0.00003 0.00015 0.00014 0.00029 2.09354 A23 2.09090 0.00001 -0.00023 0.00012 -0.00010 2.09080 A24 2.11342 -0.00001 0.00016 -0.00013 0.00003 2.11345 A25 2.07866 0.00000 0.00006 0.00002 0.00008 2.07874 A26 2.15914 -0.00023 0.00029 -0.00001 0.00028 2.15942 A27 2.24244 -0.00022 -0.00172 0.00059 -0.00114 2.24130 A28 2.03026 0.00010 0.00097 -0.00036 0.00061 2.03087 A29 2.00682 0.00012 0.00073 -0.00034 0.00039 2.00721 A30 2.16576 0.00026 0.00115 0.00059 0.00174 2.16750 A31 2.07409 -0.00027 -0.00126 -0.00045 -0.00171 2.07237 A32 2.03639 0.00001 0.00020 -0.00010 0.00010 2.03649 A33 2.13814 -0.00003 -0.00052 0.00014 -0.00037 2.13777 A34 2.10275 0.00002 0.00050 -0.00026 0.00024 2.10299 A35 2.04195 0.00001 0.00001 0.00012 0.00013 2.04207 A36 2.08307 0.00002 0.00036 -0.00006 0.00030 2.08337 A37 2.07635 -0.00001 -0.00026 0.00004 -0.00022 2.07613 A38 2.12374 -0.00001 -0.00009 0.00001 -0.00008 2.12366 A39 2.08712 0.00000 -0.00003 -0.00000 -0.00003 2.08708 A40 2.09232 -0.00000 -0.00016 0.00007 -0.00008 2.09224 A41 2.10375 0.00000 0.00019 -0.00007 0.00012 2.10386 A42 2.10087 -0.00001 -0.00021 0.00004 -0.00017 2.10070 A43 2.09589 0.00001 0.00025 -0.00008 0.00017 2.09606 A44 2.08642 0.00000 -0.00003 0.00003 0.00000 2.08642 A45 2.12069 0.00001 0.00022 -0.00003 0.00019 2.12088 A46 2.07002 -0.00001 -0.00015 -0.00002 -0.00017 2.06985 A47 2.09243 0.00001 -0.00007 0.00004 -0.00002 2.09241 A48 2.05722 -0.00000 0.00022 -0.00000 0.00021 2.05743 A49 2.05331 0.00005 -0.00006 0.00019 0.00013 2.05344 A50 2.17262 -0.00004 -0.00016 -0.00018 -0.00034 2.17228 D1 -3.13762 0.00000 0.00151 -0.00037 0.00114 -3.13648 D2 -1.06475 0.00000 0.00151 -0.00038 0.00113 -1.06362 D3 1.07293 0.00000 0.00148 -0.00033 0.00115 1.07408 D4 3.11355 -0.00001 -0.00036 -0.00040 -0.00076 3.11279 D5 -0.01248 -0.00001 -0.00031 -0.00024 -0.00056 -0.01304 D6 3.13119 -0.00000 0.00042 -0.00029 0.00013 3.13132 D7 -0.01795 -0.00001 0.00080 -0.00089 -0.00009 -0.01804 D8 -0.02508 -0.00000 0.00037 -0.00043 -0.00006 -0.02514 D9 3.10896 -0.00001 0.00075 -0.00103 -0.00028 3.10868 D10 3.12553 0.00000 -0.00101 0.00072 -0.00029 3.12524 D11 0.00611 -0.00000 -0.00060 0.00008 -0.00053 0.00558 D12 -0.00000 0.00001 -0.00095 0.00087 -0.00008 -0.00008 D13 -3.11942 -0.00000 -0.00055 0.00023 -0.00032 -3.11974 D14 0.00975 0.00001 0.00006 0.00017 0.00023 0.00998 D15 3.11747 -0.00001 0.00059 -0.00089 -0.00030 3.11717 D16 -3.12412 0.00001 -0.00033 0.00078 0.00045 -3.12367 D17 -0.01640 0.00000 0.00019 -0.00028 -0.00008 -0.01648 D18 0.03020 -0.00001 0.00008 -0.00034 -0.00026 0.02995 D19 3.07305 0.00001 -0.00077 0.00108 0.00031 3.07336 D20 -3.07758 0.00000 -0.00043 0.00072 0.00030 -3.07728 D21 -0.03473 0.00003 -0.00127 0.00214 0.00087 -0.03386 D22 -0.05573 0.00001 -0.00068 0.00079 0.00011 -0.05563 D23 3.09165 0.00001 -0.00041 0.00042 0.00001 3.09166 D24 -3.10281 -0.00002 0.00008 -0.00063 -0.00055 -3.10336 D25 0.04457 -0.00002 0.00035 -0.00099 -0.00065 0.04392 D26 0.87548 -0.00012 -0.00390 -0.00286 -0.00676 0.86872 D27 -2.36505 -0.00010 -0.00474 -0.00142 -0.00615 -2.37120 D28 0.04107 -0.00001 0.00112 -0.00106 0.00006 0.04113 D29 -3.12225 -0.00000 0.00073 -0.00043 0.00029 -3.12196 D30 -3.10637 -0.00001 0.00085 -0.00069 0.00016 -3.10622 D31 0.01349 0.00000 0.00045 -0.00006 0.00039 0.01388 D32 0.20887 -0.00004 0.00202 -0.00038 0.00165 0.21052 D33 -3.03012 -0.00011 0.00167 -0.00181 -0.00014 -3.03026 D34 -2.41360 -0.00004 0.00569 -0.00038 0.00531 -2.40829 D35 0.85875 -0.00006 0.00484 -0.00072 0.00412 0.86288 D36 0.82429 0.00003 0.00603 0.00103 0.00706 0.83136 D37 -2.18654 0.00001 0.00518 0.00070 0.00588 -2.18066 D38 -3.01954 0.00002 -0.00106 0.00067 -0.00039 -3.01993 D39 0.15123 0.00002 -0.00085 0.00059 -0.00027 0.15097 D40 -0.00613 0.00002 -0.00033 0.00097 0.00065 -0.00548 D41 -3.11854 0.00002 -0.00013 0.00089 0.00077 -3.11777 D42 3.03340 0.00002 0.00052 -0.00030 0.00022 3.03362 D43 -0.09879 0.00001 0.00018 0.00008 0.00025 -0.09854 D44 0.01296 -0.00002 -0.00035 -0.00067 -0.00101 0.01194 D45 -3.11924 -0.00003 -0.00069 -0.00029 -0.00098 -3.12022 D46 -0.00558 -0.00000 0.00086 -0.00060 0.00026 -0.00532 D47 -3.13878 -0.00000 0.00072 -0.00020 0.00052 -3.13827 D48 3.10779 -0.00000 0.00067 -0.00052 0.00015 3.10793 D49 -0.02542 0.00000 0.00053 -0.00013 0.00040 -0.02502 D50 -2.86910 -0.00004 -0.01384 0.00044 -0.01341 -2.88250 D51 0.28134 -0.00000 -0.01366 -0.00024 -0.01391 0.26743 D52 0.30012 -0.00004 -0.01364 0.00036 -0.01328 0.28683 D53 -2.83263 -0.00001 -0.01346 -0.00032 -0.01378 -2.84642 D54 0.01071 -0.00001 -0.00070 -0.00013 -0.00083 0.00988 D55 -3.13165 0.00000 -0.00092 0.00040 -0.00052 -3.13217 D56 -3.13951 -0.00001 -0.00056 -0.00053 -0.00109 -3.14060 D57 0.00132 -0.00000 -0.00077 -0.00001 -0.00078 0.00053 D58 -0.00405 0.00001 0.00005 0.00042 0.00047 -0.00359 D59 3.13298 0.00001 0.00056 -0.00008 0.00048 3.13346 D60 3.13831 -0.00000 0.00026 -0.00010 0.00016 3.13847 D61 -0.00784 -0.00000 0.00078 -0.00060 0.00018 -0.00767 D62 -0.00818 0.00001 0.00050 -0.00001 0.00048 -0.00769 D63 3.12390 0.00001 0.00084 -0.00039 0.00045 3.12435 D64 3.13795 0.00001 -0.00002 0.00049 0.00047 3.13842 D65 -0.01316 0.00001 0.00033 0.00011 0.00044 -0.01272 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.043160 0.001800 NO RMS Displacement 0.007502 0.001200 NO Predicted change in Energy=-2.204939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126981 0.200170 0.165315 2 8 0 0.013898 0.527635 1.539396 3 6 0 1.222828 0.311773 2.136086 4 6 0 1.316138 0.684965 3.479551 5 6 0 2.494251 0.496741 4.179295 6 6 0 3.618729 -0.059812 3.552449 7 6 0 3.530266 -0.384138 2.199252 8 6 0 2.339881 -0.225896 1.496043 9 1 0 2.304625 -0.505314 0.452406 10 1 0 4.408319 -0.770614 1.696182 11 7 0 4.863503 -0.197879 4.197647 12 6 0 5.008122 -0.719144 5.345577 13 6 0 4.013018 -1.500117 6.143764 14 6 0 3.818192 -1.350003 7.523220 15 6 0 2.986216 -2.189573 8.255683 16 6 0 2.313931 -3.213172 7.608404 17 6 0 2.490128 -3.393083 6.239042 18 6 0 3.329648 -2.551657 5.523517 19 1 0 3.473369 -2.708267 4.462882 20 1 0 1.974381 -4.195537 5.725849 21 1 0 1.657338 -3.866205 8.169068 22 1 0 2.875174 -2.019952 9.316874 23 7 0 4.473655 -0.251706 8.256065 24 8 0 4.504430 -0.317133 9.478662 25 8 0 4.943794 0.671189 7.598034 26 1 0 6.006758 -0.668729 5.777241 27 1 0 2.559889 0.811313 5.213385 28 1 0 0.451419 1.129644 3.956364 29 1 0 -1.151404 0.454255 -0.098434 30 1 0 0.561623 0.781028 -0.455972 31 1 0 0.037493 -0.867684 -0.009855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419570 0.000000 3 C 2.391313 1.365337 0.000000 4 C 3.647160 2.341961 1.397454 0.000000 5 C 4.803212 3.622454 2.413593 1.383120 0.000000 6 C 5.056739 4.170405 2.807935 2.421142 1.402547 7 C 4.225373 3.692097 2.410924 2.772095 2.402050 8 C 2.835098 2.445380 1.395188 2.410813 2.783141 9 H 2.548104 2.737875 2.161641 3.399629 3.863907 10 H 4.884150 4.584863 3.392997 3.854957 3.381671 11 N 6.428303 5.577753 4.214771 3.725436 2.469046 12 C 7.351839 6.401854 5.068735 4.368560 3.026241 13 C 7.468094 6.426892 5.208607 4.375589 3.186414 14 C 8.491537 7.335143 6.206338 5.172294 4.042910 15 C 8.992048 7.831117 6.842202 5.819241 4.906654 16 C 8.544503 7.491104 6.600152 5.765284 5.055172 17 C 7.526678 6.602303 5.671530 5.061968 4.401512 18 C 6.944866 6.029051 4.910459 4.325245 3.434757 19 H 6.315902 5.566486 4.427139 4.139397 3.363208 20 H 7.393071 6.608951 5.810944 5.412804 4.967854 21 H 9.153101 8.121531 7.351270 6.543786 5.971098 22 H 9.883972 8.669847 7.728577 6.619782 5.733547 23 N 9.318277 8.100027 6.952663 5.801927 4.593285 24 O 10.414221 9.160265 8.067085 6.867222 5.725950 25 O 9.009991 7.812270 6.618734 5.488349 4.209331 26 H 8.358915 7.436732 6.091419 5.395719 4.031062 27 H 5.751154 4.478921 3.392202 2.137536 1.082869 28 H 3.945950 2.528947 2.139485 1.082973 2.150216 29 H 1.087917 2.011418 3.263489 4.352467 5.620638 30 H 1.094336 2.084636 2.715909 4.008349 5.030067 31 H 1.094554 2.085102 2.720515 4.027605 5.044432 6 7 8 9 10 6 C 0.000000 7 C 1.394329 0.000000 8 C 2.427312 1.391604 0.000000 9 H 3.396411 2.137371 1.080970 0.000000 10 H 2.138789 1.083245 2.148304 2.458230 0.000000 11 N 1.408831 2.409521 3.697042 4.546340 2.606251 12 C 2.362295 3.492226 4.709747 5.594439 3.698716 13 C 2.990796 4.127667 5.101405 6.024932 4.524315 14 C 4.179881 5.418526 6.306812 7.280165 5.885433 15 C 5.201573 6.343180 7.068699 8.012018 6.860239 16 C 5.300656 6.224294 6.803341 7.651202 6.731042 17 C 4.427439 5.143495 5.705233 6.469836 5.585193 18 C 3.190294 3.973553 4.754929 5.563665 4.357080 19 H 2.804342 3.244816 4.031016 4.722593 3.504749 20 H 4.952956 5.420741 5.812306 6.444844 5.821716 21 H 6.296734 7.160402 7.631970 8.441649 7.684324 22 H 6.133810 7.332501 8.041801 9.011018 7.873140 23 N 4.784530 6.131272 7.088833 8.103463 6.580699 24 O 5.997556 7.344610 8.271384 9.292355 7.796273 25 O 4.319365 5.679667 6.694731 7.707748 6.098966 26 H 3.320115 4.360735 5.654268 6.487401 4.384111 27 H 2.153766 3.384631 3.865596 4.946270 4.276670 28 H 3.407317 3.854644 3.384813 4.287794 4.937253 29 H 6.028879 5.282074 3.897952 3.628819 5.969210 30 H 5.110807 4.149780 2.826033 2.349017 4.672947 31 H 5.115459 4.160942 2.824998 2.341983 4.692985 11 12 13 14 15 11 N 0.000000 12 C 1.269006 0.000000 13 C 2.491289 1.495745 0.000000 14 C 3.671444 2.560477 1.401210 0.000000 15 C 4.894763 3.836533 2.447421 1.390527 0.000000 16 C 5.217813 4.312682 2.822521 2.396134 1.385168 17 C 4.473202 3.780017 2.431377 2.754459 2.400288 18 C 3.106593 2.491394 1.399085 2.383582 2.777369 19 H 2.881817 2.662936 2.139208 3.365925 3.858976 20 H 5.163691 4.629633 3.405287 3.837610 3.383454 21 H 6.285563 5.394799 3.905055 3.379007 2.141148 22 H 5.786181 4.691777 3.410798 2.134317 1.080383 23 N 4.077454 2.995846 2.496504 1.474093 2.442909 24 O 5.294551 4.183026 3.572461 2.315490 2.703088 25 O 3.510606 2.647778 2.774134 2.314691 3.528254 26 H 2.005954 1.089105 2.191015 2.881388 4.192769 27 H 2.712348 2.890263 2.884424 3.404403 4.294491 28 H 4.613786 5.109938 4.938152 5.496023 5.993875 29 H 7.420290 8.303847 8.334018 9.275875 9.690253 30 H 6.412535 7.461893 7.789241 8.877728 9.518196 31 H 6.437553 7.308205 7.353353 8.442366 8.874766 16 17 18 19 20 16 C 0.000000 17 C 1.392324 0.000000 18 C 2.411646 1.387360 0.000000 19 H 3.390211 2.142541 1.081725 0.000000 20 H 2.150430 1.083187 2.140100 2.460492 0.000000 21 H 1.082548 2.154619 3.394642 4.286561 2.485617 22 H 2.158156 3.392167 3.857306 4.938912 4.294188 23 N 3.722117 4.227413 3.750380 4.628553 5.310571 24 O 4.084507 4.900411 4.692162 5.651429 5.960434 25 O 4.690901 4.938183 4.158826 4.838600 6.000626 26 H 4.843998 4.472365 3.282791 3.507893 5.357339 27 H 4.689680 4.328255 3.463854 3.712835 5.066951 28 H 5.972135 5.460953 4.928707 4.911039 5.814469 29 H 9.211619 8.259925 7.792411 7.224658 8.081669 30 H 9.168336 8.121918 7.383973 6.696908 8.060832 31 H 8.289834 7.172291 6.655242 5.932821 6.908288 21 22 23 24 25 21 H 0.000000 22 H 2.491834 0.000000 23 N 4.582993 2.609053 0.000000 24 O 4.734648 2.362255 1.224733 0.000000 25 O 5.631592 3.804714 1.227098 2.169466 0.000000 26 H 5.904417 4.915447 2.944296 4.010127 2.498111 27 H 5.606233 4.995408 3.748389 4.821538 3.374788 28 H 6.645271 6.673051 6.047639 7.001131 5.801153 29 H 9.742022 10.534850 10.096402 11.149183 9.820087 30 H 9.858432 10.426243 9.605734 10.744703 9.169651 31 H 8.860575 9.816722 9.401298 10.501837 9.182586 26 27 28 29 30 26 H 0.000000 27 H 3.793332 0.000000 28 H 6.116497 2.475294 0.000000 29 H 9.328662 6.489730 4.412095 0.000000 30 H 8.402633 6.011289 4.427459 1.780189 0.000000 31 H 8.316381 6.038522 4.459994 1.780125 1.786613 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.691733 0.751307 0.489947 2 8 0 4.468889 0.609831 1.196924 3 6 0 3.409107 0.041160 0.550687 4 6 0 2.241636 -0.106100 1.304478 5 6 0 1.107285 -0.659920 0.739190 6 6 0 1.110386 -1.094238 -0.594413 7 6 0 2.294189 -0.987232 -1.323325 8 6 0 3.430687 -0.403805 -0.771467 9 1 0 4.324778 -0.321987 -1.373466 10 1 0 2.318193 -1.363367 -2.338887 11 7 0 0.008046 -1.736894 -1.191610 12 6 0 -1.179705 -1.293238 -1.138766 13 6 0 -1.649473 0.054167 -0.690356 14 6 0 -2.777624 0.267594 0.112834 15 6 0 -3.265191 1.539357 0.392943 16 6 0 -2.616939 2.645919 -0.130490 17 6 0 -1.496207 2.468112 -0.937280 18 6 0 -1.026461 1.192308 -1.213739 19 1 0 -0.164675 1.062326 -1.854486 20 1 0 -0.987367 3.327240 -1.357130 21 1 0 -2.984281 3.640194 0.089483 22 1 0 -4.137994 1.638044 1.021993 23 7 0 -3.481175 -0.870261 0.731907 24 8 0 -4.601166 -0.672522 1.186319 25 8 0 -2.899347 -1.950165 0.764391 26 1 0 -1.955581 -1.938403 -1.548557 27 1 0 0.216475 -0.789058 1.341174 28 1 0 2.247198 0.214982 2.338744 29 1 0 6.387075 1.215019 1.186391 30 1 0 6.086460 -0.220205 0.177017 31 1 0 5.574081 1.395798 -0.386888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7733309 0.1966290 0.1821818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1335.0304903995 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.15D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.65D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000792 -0.000042 -0.000140 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018840831 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006191 -0.000010981 -0.000036802 2 8 0.000059460 -0.000027325 0.000027273 3 6 -0.000085840 0.000026252 0.000002163 4 6 0.000021315 -0.000010607 0.000025811 5 6 -0.000126403 -0.000017057 0.000021614 6 6 0.000157720 -0.000027924 0.000046636 7 6 -0.000062236 0.000016080 -0.000023033 8 6 0.000080246 -0.000014038 0.000018605 9 1 -0.000007736 0.000013581 -0.000000108 10 1 0.000011439 0.000001378 0.000009196 11 7 -0.000034312 0.000070571 -0.000336705 12 6 -0.000041751 -0.000089822 0.000294217 13 6 0.000105585 0.000155729 0.000132557 14 6 -0.000078173 -0.000047242 -0.000015209 15 6 0.000001688 -0.000005379 -0.000000492 16 6 0.000013039 0.000011375 0.000028550 17 6 0.000022575 0.000037893 -0.000032014 18 6 -0.000033220 -0.000073959 -0.000068251 19 1 -0.000006479 0.000017121 0.000003404 20 1 -0.000001173 -0.000005553 0.000006531 21 1 0.000000118 -0.000000907 -0.000008667 22 1 0.000001674 -0.000000229 -0.000001831 23 7 0.000070201 -0.000085673 -0.000071487 24 8 -0.000033142 0.000020565 0.000053796 25 8 -0.000010916 0.000047805 -0.000010743 26 1 -0.000033868 -0.000038833 -0.000049066 27 1 0.000011166 0.000016400 -0.000025474 28 1 0.000003923 0.000012411 -0.000009789 29 1 0.000004407 -0.000002197 0.000007301 30 1 -0.000002686 0.000001325 0.000007788 31 1 -0.000000430 0.000009241 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336705 RMS 0.000065315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256823 RMS 0.000034868 Search for a local minimum. Step number 12 out of a maximum of 157 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 5 6 7 8 9 10 11 12 DE= -2.68D-06 DEPred=-2.20D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.6674D-01 9.4110D-02 Trust test= 1.21D+00 RLast= 3.14D-02 DXMaxT set to 5.15D-01 ITU= 1 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00219 0.00980 0.01320 0.01421 0.01738 Eigenvalues --- 0.01848 0.02096 0.02120 0.02174 0.02184 Eigenvalues --- 0.02205 0.02210 0.02222 0.02225 0.02233 Eigenvalues --- 0.02240 0.02260 0.02277 0.02283 0.02295 Eigenvalues --- 0.02299 0.02339 0.02351 0.04031 0.05846 Eigenvalues --- 0.10047 0.10651 0.11394 0.15069 0.15798 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16020 0.16153 Eigenvalues --- 0.21537 0.21998 0.22404 0.22661 0.22976 Eigenvalues --- 0.23648 0.23961 0.24253 0.24772 0.25000 Eigenvalues --- 0.25041 0.25184 0.25535 0.32794 0.34555 Eigenvalues --- 0.34562 0.35003 0.35305 0.35356 0.35803 Eigenvalues --- 0.35819 0.35824 0.35887 0.35911 0.35964 Eigenvalues --- 0.36116 0.36127 0.36858 0.39022 0.42328 Eigenvalues --- 0.42397 0.43107 0.43217 0.44360 0.45209 Eigenvalues --- 0.46068 0.46778 0.47080 0.48031 0.48184 Eigenvalues --- 0.48704 0.49665 0.50348 0.52859 0.89789 Eigenvalues --- 0.93039 0.94355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-8.85552704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43230 -0.40958 -0.15033 0.08948 0.03761 RFO-DIIS coefs: 0.00053 Iteration 1 RMS(Cart)= 0.00187531 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68260 0.00002 0.00007 0.00001 0.00008 2.68267 R2 2.05587 -0.00001 -0.00002 -0.00000 -0.00002 2.05585 R3 2.06799 -0.00001 -0.00003 0.00000 -0.00002 2.06797 R4 2.06841 -0.00001 -0.00002 -0.00001 -0.00003 2.06838 R5 2.58011 -0.00006 -0.00009 -0.00008 -0.00017 2.57994 R6 2.64080 -0.00000 -0.00002 0.00003 0.00000 2.64081 R7 2.63652 0.00002 0.00009 -0.00000 0.00009 2.63662 R8 2.61372 -0.00003 -0.00001 -0.00003 -0.00004 2.61367 R9 2.04652 -0.00000 -0.00002 0.00001 -0.00001 2.04652 R10 2.65043 0.00008 0.00005 0.00015 0.00020 2.65063 R11 2.04633 -0.00002 -0.00003 -0.00002 -0.00005 2.04627 R12 2.63490 -0.00002 0.00015 -0.00004 0.00012 2.63502 R13 2.66231 -0.00009 -0.00042 0.00002 -0.00040 2.66191 R14 2.62975 -0.00005 -0.00020 0.00001 -0.00019 2.62956 R15 2.04704 0.00000 0.00000 0.00001 0.00001 2.04705 R16 2.04274 -0.00000 -0.00002 0.00002 -0.00001 2.04273 R17 2.39807 0.00026 0.00022 0.00018 0.00040 2.39847 R18 2.82655 -0.00006 0.00003 -0.00017 -0.00014 2.82641 R19 2.05811 -0.00005 -0.00017 0.00000 -0.00017 2.05794 R20 2.64790 -0.00004 -0.00003 -0.00009 -0.00012 2.64778 R21 2.64389 0.00006 0.00004 0.00015 0.00019 2.64408 R22 2.62771 -0.00001 0.00005 -0.00004 0.00001 2.62773 R23 2.78563 -0.00002 0.00004 -0.00003 0.00001 2.78564 R24 2.61759 -0.00002 -0.00006 0.00000 -0.00006 2.61753 R25 2.04163 -0.00000 -0.00001 0.00000 -0.00001 2.04162 R26 2.63111 0.00002 0.00003 0.00004 0.00008 2.63119 R27 2.04572 -0.00000 -0.00001 0.00000 -0.00001 2.04571 R28 2.62173 -0.00004 -0.00007 -0.00003 -0.00010 2.62163 R29 2.04693 0.00000 -0.00001 0.00001 0.00001 2.04693 R30 2.04416 -0.00001 -0.00000 -0.00001 -0.00001 2.04415 R31 2.31441 0.00005 -0.00003 0.00007 0.00004 2.31445 R32 2.31888 0.00004 -0.00003 0.00006 0.00003 2.31891 A1 1.84860 -0.00001 -0.00002 -0.00005 -0.00007 1.84853 A2 1.94405 -0.00001 -0.00000 -0.00005 -0.00005 1.94400 A3 1.94448 -0.00000 -0.00005 0.00002 -0.00003 1.94446 A4 1.90807 0.00001 -0.00000 0.00004 0.00004 1.90811 A5 1.90768 0.00000 0.00003 0.00001 0.00004 1.90773 A6 1.90967 0.00001 0.00004 0.00003 0.00006 1.90974 A7 2.06511 0.00002 0.00007 0.00001 0.00008 2.06519 A8 2.02311 0.00002 0.00002 0.00007 0.00009 2.02320 A9 2.17654 -0.00002 -0.00002 -0.00004 -0.00006 2.17648 A10 2.08344 -0.00000 -0.00000 -0.00003 -0.00003 2.08340 A11 2.10239 -0.00001 -0.00000 0.00000 0.00000 2.10239 A12 2.07101 -0.00000 -0.00002 -0.00002 -0.00003 2.07098 A13 2.10976 0.00001 0.00001 0.00001 0.00003 2.10979 A14 2.10691 0.00001 0.00006 0.00003 0.00009 2.10700 A15 2.08889 0.00000 -0.00032 0.00014 -0.00018 2.08871 A16 2.08688 -0.00001 0.00024 -0.00017 0.00007 2.08695 A17 2.06597 -0.00002 -0.00016 -0.00008 -0.00023 2.06574 A18 2.14431 0.00006 0.00063 0.00008 0.00071 2.14502 A19 2.06885 -0.00003 -0.00046 0.00001 -0.00045 2.06840 A20 2.11558 0.00001 0.00013 0.00003 0.00016 2.11574 A21 2.07404 -0.00002 -0.00031 -0.00000 -0.00031 2.07373 A22 2.09354 0.00001 0.00018 -0.00003 0.00015 2.09370 A23 2.09080 0.00001 -0.00003 0.00003 -0.00000 2.09080 A24 2.11345 -0.00002 -0.00000 -0.00010 -0.00010 2.11335 A25 2.07874 0.00000 0.00004 0.00007 0.00010 2.07884 A26 2.15942 -0.00011 0.00014 -0.00009 0.00004 2.15946 A27 2.24130 -0.00002 -0.00036 0.00028 -0.00007 2.24123 A28 2.03087 -0.00000 0.00022 -0.00035 -0.00012 2.03075 A29 2.00721 0.00002 -0.00001 0.00008 0.00007 2.00728 A30 2.16750 0.00012 0.00053 0.00007 0.00061 2.16811 A31 2.07237 -0.00011 -0.00051 -0.00009 -0.00060 2.07177 A32 2.03649 -0.00000 -0.00003 0.00002 -0.00002 2.03648 A33 2.13777 0.00002 -0.00004 0.00010 0.00006 2.13782 A34 2.10299 -0.00004 0.00001 -0.00018 -0.00018 2.10282 A35 2.04207 0.00002 0.00003 0.00009 0.00012 2.04220 A36 2.08337 -0.00001 0.00007 -0.00009 -0.00002 2.08334 A37 2.07613 0.00000 -0.00002 0.00001 -0.00001 2.07612 A38 2.12366 0.00001 -0.00004 0.00008 0.00003 2.12369 A39 2.08708 0.00000 -0.00003 0.00004 0.00001 2.08709 A40 2.09224 0.00001 -0.00002 0.00004 0.00002 2.09226 A41 2.10386 -0.00001 0.00005 -0.00008 -0.00004 2.10383 A42 2.10070 0.00001 -0.00003 0.00004 0.00002 2.10071 A43 2.09606 -0.00001 0.00004 -0.00008 -0.00004 2.09601 A44 2.08642 0.00001 -0.00001 0.00004 0.00003 2.08645 A45 2.12088 -0.00002 0.00007 -0.00010 -0.00004 2.12084 A46 2.06985 -0.00000 -0.00006 0.00003 -0.00003 2.06982 A47 2.09241 0.00002 -0.00001 0.00008 0.00007 2.09248 A48 2.05743 -0.00000 0.00001 0.00005 0.00006 2.05749 A49 2.05344 0.00001 0.00003 0.00000 0.00003 2.05347 A50 2.17228 -0.00001 -0.00004 -0.00005 -0.00009 2.17219 D1 -3.13648 -0.00000 0.00026 -0.00031 -0.00005 -3.13652 D2 -1.06362 -0.00000 0.00025 -0.00032 -0.00007 -1.06369 D3 1.07408 -0.00000 0.00026 -0.00031 -0.00004 1.07404 D4 3.11279 -0.00001 -0.00011 -0.00034 -0.00045 3.11234 D5 -0.01304 -0.00001 -0.00004 -0.00024 -0.00028 -0.01332 D6 3.13132 -0.00001 -0.00004 -0.00025 -0.00029 3.13103 D7 -0.01804 -0.00001 -0.00034 -0.00024 -0.00058 -0.01862 D8 -0.02514 -0.00001 -0.00011 -0.00034 -0.00045 -0.02559 D9 3.10868 -0.00001 -0.00041 -0.00032 -0.00074 3.10795 D10 3.12524 0.00001 0.00005 0.00019 0.00024 3.12548 D11 0.00558 0.00001 -0.00016 0.00037 0.00021 0.00579 D12 -0.00008 0.00001 0.00012 0.00029 0.00041 0.00033 D13 -3.11974 0.00001 -0.00009 0.00047 0.00038 -3.11936 D14 0.00998 0.00000 0.00007 0.00000 0.00007 0.01005 D15 3.11717 -0.00001 -0.00035 -0.00013 -0.00048 3.11669 D16 -3.12367 0.00001 0.00038 -0.00001 0.00036 -3.12331 D17 -0.01648 -0.00000 -0.00004 -0.00015 -0.00019 -0.01667 D18 0.02995 0.00000 -0.00004 0.00038 0.00034 0.03028 D19 3.07336 0.00001 0.00015 0.00051 0.00066 3.07403 D20 -3.07728 0.00001 0.00038 0.00051 0.00089 -3.07639 D21 -0.03386 0.00002 0.00058 0.00064 0.00122 -0.03264 D22 -0.05563 0.00000 0.00005 -0.00043 -0.00038 -0.05601 D23 3.09166 0.00000 -0.00004 -0.00021 -0.00025 3.09141 D24 -3.10336 -0.00001 -0.00020 -0.00056 -0.00076 -3.10412 D25 0.04392 -0.00001 -0.00029 -0.00033 -0.00063 0.04329 D26 0.86872 -0.00004 -0.00355 0.00015 -0.00340 0.86532 D27 -2.37120 -0.00003 -0.00334 0.00028 -0.00306 -2.37426 D28 0.04113 -0.00001 -0.00009 0.00010 0.00001 0.04114 D29 -3.12196 -0.00000 0.00011 -0.00007 0.00004 -3.12192 D30 -3.10622 -0.00001 0.00000 -0.00013 -0.00012 -3.10634 D31 0.01388 -0.00000 0.00021 -0.00030 -0.00009 0.01379 D32 0.21052 -0.00003 0.00128 -0.00035 0.00093 0.21145 D33 -3.03026 -0.00008 -0.00036 -0.00022 -0.00058 -3.03084 D34 -2.40829 -0.00004 -0.00064 -0.00039 -0.00103 -2.40933 D35 0.86288 -0.00004 -0.00058 -0.00033 -0.00091 0.86197 D36 0.83136 0.00001 0.00097 -0.00050 0.00047 0.83183 D37 -2.18066 0.00001 0.00103 -0.00043 0.00059 -2.18006 D38 -3.01993 0.00001 0.00013 0.00023 0.00036 -3.01957 D39 0.15097 0.00001 0.00025 -0.00000 0.00025 0.15121 D40 -0.00548 0.00000 0.00005 0.00016 0.00021 -0.00528 D41 -3.11777 -0.00000 0.00017 -0.00008 0.00009 -3.11768 D42 3.03362 0.00001 -0.00012 -0.00015 -0.00027 3.03335 D43 -0.09854 0.00000 -0.00010 -0.00034 -0.00043 -0.09897 D44 0.01194 -0.00000 -0.00012 -0.00009 -0.00021 0.01173 D45 -3.12022 -0.00001 -0.00009 -0.00028 -0.00037 -3.12059 D46 -0.00532 -0.00000 0.00012 -0.00015 -0.00003 -0.00535 D47 -3.13827 -0.00000 0.00013 -0.00018 -0.00005 -3.13832 D48 3.10793 0.00000 0.00000 0.00007 0.00008 3.10801 D49 -0.02502 0.00000 0.00002 0.00004 0.00006 -0.02496 D50 -2.88250 -0.00004 -0.00289 -0.00025 -0.00314 -2.88564 D51 0.26743 0.00003 -0.00253 -0.00002 -0.00255 0.26488 D52 0.28683 -0.00004 -0.00278 -0.00047 -0.00325 0.28358 D53 -2.84642 0.00003 -0.00241 -0.00025 -0.00266 -2.84908 D54 0.00988 -0.00000 -0.00022 0.00007 -0.00015 0.00973 D55 -3.13217 0.00000 -0.00017 0.00009 -0.00008 -3.13225 D56 -3.14060 -0.00000 -0.00023 0.00010 -0.00013 -3.14073 D57 0.00053 0.00000 -0.00018 0.00013 -0.00006 0.00048 D58 -0.00359 0.00000 0.00015 -0.00000 0.00015 -0.00344 D59 3.13346 0.00000 -0.00002 0.00009 0.00008 3.13354 D60 3.13847 0.00000 0.00010 -0.00003 0.00007 3.13854 D61 -0.00767 -0.00000 -0.00006 0.00007 0.00000 -0.00767 D62 -0.00769 -0.00000 0.00002 0.00002 0.00004 -0.00765 D63 3.12435 0.00001 -0.00001 0.00021 0.00020 3.12455 D64 3.13842 0.00000 0.00019 -0.00008 0.00011 3.13853 D65 -0.01272 0.00001 0.00016 0.00011 0.00027 -0.01245 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007392 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-4.293939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126782 0.200385 0.164779 2 8 0 0.013480 0.525762 1.539460 3 6 0 1.222518 0.310640 2.135991 4 6 0 1.315330 0.682227 3.479937 5 6 0 2.493511 0.494200 4.179572 6 6 0 3.618747 -0.060494 3.552202 7 6 0 3.530706 -0.382690 2.198405 8 6 0 2.340356 -0.224718 1.495273 9 1 0 2.305508 -0.502495 0.451188 10 1 0 4.409363 -0.767430 1.695048 11 7 0 4.863508 -0.199286 4.196810 12 6 0 5.008204 -0.719652 5.345371 13 6 0 4.013006 -1.499609 6.144299 14 6 0 3.818597 -1.349685 7.523768 15 6 0 2.986507 -2.189046 8.256355 16 6 0 2.313647 -3.212243 7.609104 17 6 0 2.489228 -3.391883 6.239586 18 6 0 3.328827 -2.550708 5.523963 19 1 0 3.471950 -2.706947 4.463198 20 1 0 1.972933 -4.194016 5.726437 21 1 0 1.657013 -3.865173 8.169831 22 1 0 2.875876 -2.019556 9.317605 23 7 0 4.474883 -0.251771 8.256458 24 8 0 4.503119 -0.315570 9.479224 25 8 0 4.947706 0.669606 7.598196 26 1 0 6.007218 -0.670343 5.776057 27 1 0 2.558696 0.807994 5.213898 28 1 0 0.450220 1.125760 3.957101 29 1 0 -1.151542 0.453458 -0.098590 30 1 0 0.561052 0.783306 -0.455406 31 1 0 0.039245 -0.866925 -0.012128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419610 0.000000 3 C 2.391327 1.365247 0.000000 4 C 3.647209 2.341953 1.397455 0.000000 5 C 4.803211 3.622395 2.413575 1.383096 0.000000 6 C 5.056846 4.170465 2.808079 2.421278 1.402653 7 C 4.225262 3.691934 2.410878 2.772050 2.402027 8 C 2.835084 2.445307 1.395238 2.410833 2.783121 9 H 2.547961 2.737707 2.161624 3.399608 3.863884 10 H 4.884158 4.584794 3.393029 3.854915 3.381576 11 N 6.428064 5.577632 4.214713 3.725660 2.469434 12 C 7.352080 6.401819 5.068830 4.368344 3.025921 13 C 7.468768 6.426732 5.208681 4.374551 3.185010 14 C 8.492554 7.335405 6.206807 5.171807 4.042204 15 C 8.993084 7.831077 6.842437 5.818180 4.905406 16 C 8.545157 7.490263 6.599714 5.763120 5.052896 17 C 7.526698 6.600641 5.670337 5.058861 4.398331 18 C 6.944826 6.027642 4.909399 4.322509 3.431705 19 H 6.315051 5.564142 4.425118 4.135736 3.359335 20 H 7.392672 6.606553 5.809161 5.408969 4.964187 21 H 9.153772 8.120550 7.350742 6.541460 5.968753 22 H 9.885258 8.670150 7.729100 6.619162 5.732761 23 N 9.319606 8.101034 6.953726 5.802610 4.593833 24 O 10.414465 9.159943 8.067066 6.866517 5.725431 25 O 9.012563 7.815085 6.621296 5.491300 4.211986 26 H 8.358862 7.436687 6.091450 5.395871 4.031260 27 H 5.751051 4.478759 3.392086 2.137382 1.082842 28 H 3.946006 2.528978 2.139464 1.082970 2.150209 29 H 1.087907 2.011396 3.263421 4.352430 5.620565 30 H 1.094323 2.084623 2.715933 4.008251 5.030011 31 H 1.094537 2.085106 2.720517 4.027751 5.044446 6 7 8 9 10 6 C 0.000000 7 C 1.394392 0.000000 8 C 2.427388 1.391504 0.000000 9 H 3.396506 2.137342 1.080966 0.000000 10 H 2.138656 1.083250 2.148310 2.458371 0.000000 11 N 1.408620 2.409070 3.696653 4.545876 2.605350 12 C 2.362315 3.492841 4.710162 5.595065 3.699425 13 C 2.990896 4.129189 5.102602 6.026716 4.526479 14 C 4.180346 5.420097 6.308209 7.282072 5.887444 15 C 5.201877 6.344907 7.070242 8.014291 6.862672 16 C 5.300496 6.226015 6.804774 7.653664 6.733884 17 C 4.426737 5.145004 5.706277 6.472084 5.588157 18 C 3.189524 3.974971 4.755801 5.565556 4.359843 19 H 2.802709 3.245753 4.031197 4.724027 3.507581 20 H 4.951970 5.422165 5.813181 6.447184 5.824927 21 H 6.296545 7.162146 7.633452 8.444264 7.687278 22 H 6.134301 7.334245 8.043451 9.013332 7.875454 23 N 4.785351 6.132587 7.090174 8.105017 6.581968 24 O 5.998064 7.345776 8.272199 9.293539 7.797843 25 O 4.320792 5.680929 6.696548 7.709394 6.099347 26 H 3.319976 4.360671 5.654164 6.487300 4.383743 27 H 2.153884 3.384632 3.865532 4.946200 4.276591 28 H 3.407449 3.854585 3.384819 4.287742 4.937192 29 H 6.028938 5.281930 3.897907 3.628677 5.969202 30 H 5.111010 4.149832 2.826161 2.349111 4.673193 31 H 5.115429 4.160678 2.824854 2.341670 4.692791 11 12 13 14 15 11 N 0.000000 12 C 1.269216 0.000000 13 C 2.491366 1.495673 0.000000 14 C 3.672044 2.560766 1.401145 0.000000 15 C 4.895118 3.836692 2.447408 1.390534 0.000000 16 C 5.217609 4.312555 2.822515 2.396096 1.385138 17 C 4.472450 3.779640 2.431394 2.754436 2.400304 18 C 3.105763 2.490978 1.399188 2.383600 2.777400 19 H 2.880236 2.662263 2.139277 3.365919 3.859005 20 H 5.162659 4.629177 3.405339 3.837589 3.383449 21 H 6.285318 5.394660 3.905045 3.378982 2.141131 22 H 5.786761 4.692037 3.410760 2.134315 1.080378 23 N 4.078545 2.996293 2.496327 1.474097 2.443010 24 O 5.295970 4.184153 3.572658 2.315550 2.702856 25 O 3.511622 2.647436 2.773621 2.314727 3.528649 26 H 2.005988 1.089014 2.190927 2.882023 4.193212 27 H 2.713160 2.889822 2.881960 3.402709 4.292064 28 H 4.614143 5.109604 4.936582 5.494989 5.992018 29 H 7.420065 8.303937 8.334309 9.276528 9.690790 30 H 6.412467 7.462242 7.789981 8.878540 9.519060 31 H 6.436957 7.308559 7.354771 8.444305 8.877059 16 17 18 19 20 16 C 0.000000 17 C 1.392364 0.000000 18 C 2.411644 1.387305 0.000000 19 H 3.390238 2.142530 1.081720 0.000000 20 H 2.150442 1.083190 2.140071 2.460528 0.000000 21 H 1.082543 2.154630 3.394612 4.286561 2.485582 22 H 2.158143 3.392193 3.857331 4.938935 4.294190 23 N 3.722150 4.227399 3.750345 4.628454 5.310561 24 O 4.084342 4.900480 4.692429 5.651770 5.960503 25 O 4.691176 4.938180 4.158561 4.838096 6.000631 26 H 4.843942 4.471900 3.282240 3.506984 5.356695 27 H 4.686082 4.323867 3.459786 3.708422 5.062205 28 H 5.968899 5.456775 4.925226 4.906795 5.809408 29 H 9.211593 8.259197 7.791780 7.223210 8.080365 30 H 9.169096 8.122376 7.384381 6.696855 8.061162 31 H 8.291960 7.173685 6.656184 5.932764 6.909400 21 22 23 24 25 21 H 0.000000 22 H 2.491849 0.000000 23 N 4.583074 2.609199 0.000000 24 O 4.734396 2.361696 1.224755 0.000000 25 O 5.632019 3.805317 1.227113 2.169446 0.000000 26 H 5.904351 4.916120 2.945444 4.012683 2.497642 27 H 5.602593 4.993601 3.748606 4.820392 3.378075 28 H 6.641750 6.671718 6.048138 6.999804 5.804569 29 H 9.741937 10.535684 10.097566 11.149042 9.822834 30 H 9.859219 10.427185 9.606562 10.744501 9.171486 31 H 8.862906 9.819315 9.403341 10.503139 9.185366 26 27 28 29 30 26 H 0.000000 27 H 3.793917 0.000000 28 H 6.116764 2.475113 0.000000 29 H 9.328572 6.489538 4.412060 0.000000 30 H 8.402675 6.011007 4.427164 1.780195 0.000000 31 H 8.316155 6.038571 4.460322 1.780129 1.786629 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.692357 0.750946 0.489274 2 8 0 4.468697 0.612975 1.195612 3 6 0 3.409164 0.042629 0.550634 4 6 0 2.241023 -0.101494 1.303996 5 6 0 1.106778 -0.656400 0.739618 6 6 0 1.110528 -1.095122 -0.592652 7 6 0 2.295233 -0.991556 -1.320716 8 6 0 3.431603 -0.407089 -0.769949 9 1 0 4.326347 -0.328048 -1.371342 10 1 0 2.319675 -1.371283 -2.334935 11 7 0 0.008569 -1.738268 -1.189527 12 6 0 -1.179545 -1.294962 -1.136860 13 6 0 -1.649606 0.052766 -0.689970 14 6 0 -2.778052 0.267704 0.112288 15 6 0 -3.265498 1.539995 0.390237 16 6 0 -2.616729 2.645590 -0.134519 17 6 0 -1.495474 2.466320 -0.940327 18 6 0 -1.025869 1.190055 -1.214615 19 1 0 -0.163585 1.058875 -1.854440 20 1 0 -0.986209 3.324736 -1.361124 21 1 0 -2.983977 3.640284 0.083684 22 1 0 -4.138615 1.639801 1.018665 23 7 0 -3.482119 -0.869196 0.732538 24 8 0 -4.600962 -0.669912 1.189157 25 8 0 -2.901614 -1.949848 0.764329 26 1 0 -1.954950 -1.940356 -1.546938 27 1 0 0.215683 -0.783391 1.341589 28 1 0 2.246107 0.222645 2.337306 29 1 0 6.387267 1.216863 1.184661 30 1 0 6.086709 -0.222032 0.180499 31 1 0 5.575960 1.392149 -0.390113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7735216 0.1966060 0.1821511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1335.0285938324 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.15D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.64D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000832 0.000048 0.000031 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018841445 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005096 -0.000001637 -0.000010751 2 8 0.000020668 -0.000012749 0.000011997 3 6 -0.000023413 0.000008482 -0.000017674 4 6 0.000020480 -0.000003994 0.000015332 5 6 -0.000056858 0.000005482 0.000005394 6 6 0.000017731 -0.000007563 -0.000026424 7 6 -0.000000815 -0.000004416 0.000021202 8 6 0.000007362 -0.000004878 0.000005778 9 1 0.000000170 0.000009265 -0.000000755 10 1 0.000001181 -0.000000447 -0.000002805 11 7 0.000029488 0.000040951 -0.000074086 12 6 -0.000049677 -0.000062096 0.000082628 13 6 0.000057875 0.000067437 0.000031974 14 6 -0.000005461 -0.000010857 -0.000006219 15 6 -0.000007742 -0.000010749 0.000004004 16 6 0.000007528 0.000010054 0.000016025 17 6 0.000013816 0.000018961 -0.000016679 18 6 -0.000029213 -0.000040816 -0.000024663 19 1 0.000000283 0.000006494 0.000008043 20 1 -0.000001705 -0.000003584 0.000005145 21 1 -0.000000940 -0.000002302 -0.000004962 22 1 0.000001916 0.000001418 -0.000002122 23 7 -0.000013620 -0.000022996 -0.000031964 24 8 -0.000001143 -0.000001439 0.000030126 25 8 0.000007959 0.000022215 -0.000005818 26 1 -0.000004978 -0.000005334 -0.000012033 27 1 0.000012801 0.000000454 -0.000002573 28 1 0.000000458 0.000003312 -0.000001752 29 1 0.000000833 -0.000002797 0.000001402 30 1 0.000000257 0.000000787 0.000001922 31 1 -0.000000143 0.000003343 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082628 RMS 0.000022291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077049 RMS 0.000011146 Search for a local minimum. Step number 13 out of a maximum of 157 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 5 6 7 8 9 10 11 12 13 DE= -6.13D-07 DEPred=-4.29D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.26D-03 DXMaxT set to 5.15D-01 ITU= 0 1 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00222 0.00950 0.01305 0.01413 0.01738 Eigenvalues --- 0.01848 0.02029 0.02100 0.02172 0.02186 Eigenvalues --- 0.02205 0.02208 0.02224 0.02225 0.02231 Eigenvalues --- 0.02242 0.02260 0.02273 0.02283 0.02296 Eigenvalues --- 0.02299 0.02335 0.02352 0.03991 0.05604 Eigenvalues --- 0.10047 0.10652 0.11446 0.15058 0.15834 Eigenvalues --- 0.15979 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16025 0.16130 Eigenvalues --- 0.21509 0.22001 0.22395 0.22474 0.23086 Eigenvalues --- 0.23306 0.23922 0.24249 0.24338 0.24965 Eigenvalues --- 0.25020 0.25078 0.25542 0.32880 0.34473 Eigenvalues --- 0.34559 0.34697 0.35205 0.35306 0.35760 Eigenvalues --- 0.35804 0.35820 0.35840 0.35891 0.35950 Eigenvalues --- 0.36117 0.36124 0.36736 0.38368 0.42335 Eigenvalues --- 0.42429 0.43048 0.43260 0.44371 0.45292 Eigenvalues --- 0.46118 0.46691 0.47212 0.48085 0.48172 Eigenvalues --- 0.48813 0.49328 0.50235 0.52827 0.85092 Eigenvalues --- 0.92966 0.94205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-8.81855370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23122 -0.18711 -0.10747 0.05610 0.00120 RFO-DIIS coefs: 0.01041 -0.00436 Iteration 1 RMS(Cart)= 0.00073116 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 0.00001 0.00002 0.00001 0.00003 2.68270 R2 2.05585 -0.00000 -0.00001 0.00000 -0.00001 2.05584 R3 2.06797 -0.00000 -0.00001 0.00000 -0.00000 2.06797 R4 2.06838 -0.00000 -0.00001 -0.00000 -0.00002 2.06836 R5 2.57994 -0.00002 -0.00005 -0.00001 -0.00006 2.57988 R6 2.64081 0.00001 0.00000 0.00003 0.00003 2.64084 R7 2.63662 0.00000 0.00002 -0.00001 0.00001 2.63663 R8 2.61367 -0.00002 -0.00002 -0.00003 -0.00006 2.61362 R9 2.04652 0.00000 -0.00000 0.00001 0.00000 2.04652 R10 2.65063 0.00003 0.00009 -0.00000 0.00009 2.65072 R11 2.04627 -0.00000 -0.00003 0.00002 -0.00001 2.04627 R12 2.63502 -0.00002 -0.00002 -0.00001 -0.00003 2.63499 R13 2.66191 0.00000 -0.00010 0.00006 -0.00003 2.66187 R14 2.62956 -0.00000 -0.00005 0.00003 -0.00002 2.62955 R15 2.04705 0.00000 0.00001 0.00000 0.00001 2.04705 R16 2.04273 -0.00000 -0.00001 0.00000 -0.00000 2.04273 R17 2.39847 0.00008 0.00017 -0.00001 0.00016 2.39863 R18 2.82641 -0.00004 -0.00009 -0.00008 -0.00016 2.82625 R19 2.05794 -0.00001 -0.00007 0.00004 -0.00004 2.05790 R20 2.64778 -0.00001 -0.00004 0.00001 -0.00004 2.64774 R21 2.64408 0.00003 0.00007 0.00004 0.00011 2.64420 R22 2.62773 0.00000 -0.00002 0.00002 -0.00000 2.62773 R23 2.78564 -0.00001 -0.00001 -0.00002 -0.00004 2.78560 R24 2.61753 -0.00001 -0.00001 -0.00002 -0.00003 2.61750 R25 2.04162 -0.00000 -0.00000 -0.00000 -0.00001 2.04161 R26 2.63119 0.00001 0.00002 0.00001 0.00003 2.63121 R27 2.04571 -0.00000 -0.00000 0.00000 -0.00000 2.04571 R28 2.62163 -0.00002 -0.00003 -0.00002 -0.00005 2.62158 R29 2.04693 0.00000 0.00000 0.00000 0.00000 2.04694 R30 2.04415 -0.00001 -0.00002 -0.00001 -0.00003 2.04412 R31 2.31445 0.00003 0.00003 0.00002 0.00004 2.31449 R32 2.31891 0.00002 0.00002 0.00001 0.00003 2.31893 A1 1.84853 -0.00000 -0.00002 0.00001 -0.00001 1.84852 A2 1.94400 -0.00000 -0.00001 -0.00001 -0.00003 1.94397 A3 1.94446 0.00000 -0.00001 0.00001 -0.00000 1.94446 A4 1.90811 0.00000 0.00001 0.00001 0.00002 1.90813 A5 1.90773 -0.00000 0.00001 -0.00001 -0.00000 1.90773 A6 1.90974 0.00000 0.00002 -0.00000 0.00002 1.90975 A7 2.06519 0.00001 0.00004 0.00003 0.00007 2.06526 A8 2.02320 0.00000 0.00004 -0.00003 0.00001 2.02321 A9 2.17648 0.00000 -0.00002 0.00004 0.00001 2.17649 A10 2.08340 -0.00000 -0.00001 -0.00001 -0.00002 2.08338 A11 2.10239 -0.00000 -0.00001 0.00001 0.00000 2.10239 A12 2.07098 -0.00000 -0.00001 0.00000 -0.00001 2.07097 A13 2.10979 0.00000 0.00002 -0.00001 0.00001 2.10980 A14 2.10700 0.00000 0.00002 -0.00001 0.00001 2.10701 A15 2.08871 0.00001 -0.00000 0.00007 0.00007 2.08878 A16 2.08695 -0.00001 -0.00002 -0.00006 -0.00009 2.08687 A17 2.06574 -0.00000 -0.00004 0.00002 -0.00003 2.06571 A18 2.14502 0.00000 0.00015 -0.00005 0.00010 2.14512 A19 2.06840 -0.00000 -0.00008 0.00003 -0.00005 2.06835 A20 2.11574 -0.00000 0.00002 -0.00001 0.00001 2.11576 A21 2.07373 0.00000 -0.00005 0.00004 -0.00002 2.07371 A22 2.09370 -0.00000 0.00003 -0.00003 0.00000 2.09370 A23 2.09080 0.00001 0.00002 -0.00000 0.00002 2.09081 A24 2.11335 -0.00001 -0.00004 -0.00000 -0.00004 2.11330 A25 2.07884 0.00000 0.00002 0.00000 0.00002 2.07886 A26 2.15946 -0.00004 -0.00001 -0.00009 -0.00010 2.15936 A27 2.24123 0.00002 0.00015 0.00004 0.00018 2.24141 A28 2.03075 -0.00002 -0.00012 -0.00004 -0.00016 2.03059 A29 2.00728 -0.00001 -0.00004 0.00000 -0.00004 2.00724 A30 2.16811 0.00003 0.00007 0.00001 0.00007 2.16818 A31 2.07177 -0.00002 -0.00005 -0.00000 -0.00006 2.07172 A32 2.03648 -0.00001 -0.00002 -0.00002 -0.00004 2.03644 A33 2.13782 0.00001 0.00006 0.00000 0.00006 2.13789 A34 2.10282 0.00000 -0.00009 0.00005 -0.00004 2.10278 A35 2.04220 -0.00001 0.00003 -0.00005 -0.00002 2.04217 A36 2.08334 -0.00000 -0.00004 0.00000 -0.00003 2.08331 A37 2.07612 -0.00000 0.00002 -0.00002 -0.00000 2.07612 A38 2.12369 0.00000 0.00001 0.00002 0.00003 2.12373 A39 2.08709 0.00000 0.00001 -0.00000 0.00000 2.08710 A40 2.09226 0.00000 0.00002 0.00002 0.00004 2.09231 A41 2.10383 -0.00001 -0.00003 -0.00002 -0.00005 2.10378 A42 2.10071 0.00000 0.00002 0.00001 0.00003 2.10075 A43 2.09601 -0.00001 -0.00003 -0.00003 -0.00007 2.09595 A44 2.08645 0.00000 0.00001 0.00003 0.00004 2.08648 A45 2.12084 -0.00001 -0.00003 0.00000 -0.00003 2.12082 A46 2.06982 -0.00000 0.00001 -0.00003 -0.00002 2.06980 A47 2.09248 0.00001 0.00002 0.00003 0.00005 2.09253 A48 2.05749 -0.00001 -0.00000 -0.00004 -0.00004 2.05745 A49 2.05347 0.00001 0.00002 0.00001 0.00004 2.05351 A50 2.17219 -0.00001 -0.00002 0.00002 0.00000 2.17219 D1 -3.13652 -0.00000 -0.00015 -0.00007 -0.00021 -3.13674 D2 -1.06369 -0.00000 -0.00015 -0.00006 -0.00021 -1.06390 D3 1.07404 -0.00000 -0.00014 -0.00006 -0.00021 1.07384 D4 3.11234 -0.00000 -0.00009 -0.00005 -0.00014 3.11220 D5 -0.01332 -0.00000 -0.00005 -0.00017 -0.00021 -0.01353 D6 3.13103 -0.00000 -0.00011 -0.00009 -0.00020 3.13083 D7 -0.01862 -0.00000 -0.00023 -0.00004 -0.00027 -0.01889 D8 -0.02559 -0.00000 -0.00015 0.00002 -0.00013 -0.02573 D9 3.10795 -0.00000 -0.00028 0.00007 -0.00020 3.10774 D10 3.12548 0.00001 0.00016 0.00012 0.00028 3.12576 D11 0.00579 0.00001 0.00010 0.00024 0.00033 0.00612 D12 0.00033 0.00000 0.00020 0.00000 0.00021 0.00053 D13 -3.11936 0.00000 0.00014 0.00012 0.00026 -3.11910 D14 0.01005 -0.00000 0.00002 -0.00003 -0.00001 0.01004 D15 3.11669 -0.00000 -0.00019 0.00007 -0.00012 3.11657 D16 -3.12331 0.00000 0.00014 -0.00008 0.00006 -3.12324 D17 -0.01667 -0.00000 -0.00006 0.00001 -0.00005 -0.01672 D18 0.03028 -0.00000 0.00006 0.00002 0.00008 0.03036 D19 3.07403 0.00000 0.00027 -0.00000 0.00027 3.07429 D20 -3.07639 0.00000 0.00027 -0.00008 0.00019 -3.07620 D21 -0.03264 0.00001 0.00047 -0.00010 0.00037 -0.03227 D22 -0.05601 0.00000 -0.00001 0.00000 -0.00001 -0.05601 D23 3.09141 0.00000 -0.00001 -0.00006 -0.00007 3.09133 D24 -3.10412 -0.00000 -0.00022 0.00003 -0.00019 -3.10431 D25 0.04329 -0.00000 -0.00022 -0.00004 -0.00026 0.04304 D26 0.86532 -0.00001 -0.00067 0.00000 -0.00066 0.86466 D27 -2.37426 -0.00000 -0.00046 -0.00002 -0.00047 -2.37474 D28 0.04114 -0.00000 -0.00012 -0.00001 -0.00014 0.04101 D29 -3.12192 -0.00000 -0.00006 -0.00013 -0.00019 -3.12211 D30 -3.10634 -0.00000 -0.00012 0.00005 -0.00007 -3.10640 D31 0.01379 -0.00000 -0.00006 -0.00006 -0.00012 0.01366 D32 0.21145 -0.00001 -0.00002 -0.00001 -0.00003 0.21142 D33 -3.03084 -0.00002 -0.00020 -0.00001 -0.00021 -3.03105 D34 -2.40933 -0.00001 -0.00061 -0.00005 -0.00066 -2.40999 D35 0.86197 -0.00001 -0.00052 0.00007 -0.00045 0.86152 D36 0.83183 -0.00000 -0.00042 -0.00005 -0.00047 0.83136 D37 -2.18006 0.00000 -0.00033 0.00007 -0.00026 -2.18033 D38 -3.01957 0.00000 0.00021 0.00008 0.00029 -3.01927 D39 0.15121 0.00001 0.00017 0.00014 0.00031 0.15152 D40 -0.00528 0.00000 0.00012 -0.00004 0.00008 -0.00519 D41 -3.11768 0.00000 0.00008 0.00002 0.00010 -3.11758 D42 3.03335 -0.00000 -0.00013 -0.00009 -0.00023 3.03313 D43 -0.09897 -0.00000 -0.00012 -0.00008 -0.00020 -0.09917 D44 0.01173 -0.00000 -0.00006 0.00002 -0.00004 0.01170 D45 -3.12059 -0.00000 -0.00005 0.00003 -0.00001 -3.12060 D46 -0.00535 -0.00000 -0.00010 0.00004 -0.00006 -0.00541 D47 -3.13832 -0.00000 -0.00008 0.00001 -0.00007 -3.13838 D48 3.10801 -0.00000 -0.00006 -0.00001 -0.00008 3.10794 D49 -0.02496 -0.00000 -0.00004 -0.00004 -0.00008 -0.02504 D50 -2.88564 -0.00000 0.00041 0.00000 0.00041 -2.88524 D51 0.26488 0.00000 0.00051 -0.00007 0.00044 0.26532 D52 0.28358 -0.00000 0.00037 0.00006 0.00042 0.28400 D53 -2.84908 0.00000 0.00047 -0.00002 0.00045 -2.84862 D54 0.00973 -0.00000 0.00002 -0.00003 -0.00001 0.00972 D55 -3.13225 0.00000 0.00007 -0.00006 0.00001 -3.13223 D56 -3.14073 -0.00000 -0.00001 0.00001 -0.00001 -3.14074 D57 0.00048 -0.00000 0.00005 -0.00003 0.00002 0.00050 D58 -0.00344 0.00000 0.00005 0.00001 0.00005 -0.00338 D59 3.13354 0.00000 -0.00003 0.00000 -0.00003 3.13351 D60 3.13854 0.00000 -0.00001 0.00004 0.00003 3.13857 D61 -0.00767 -0.00000 -0.00009 0.00004 -0.00005 -0.00772 D62 -0.00765 -0.00000 -0.00002 -0.00000 -0.00003 -0.00768 D63 3.12455 0.00000 -0.00004 -0.00002 -0.00006 3.12449 D64 3.13853 0.00000 0.00005 0.00000 0.00005 3.13858 D65 -0.01245 0.00000 0.00004 -0.00001 0.00003 -0.01243 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002882 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-4.319256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126682 0.200119 0.164444 2 8 0 0.013420 0.525005 1.539273 3 6 0 1.222520 0.310345 2.135768 4 6 0 1.315117 0.681618 3.479832 5 6 0 2.493278 0.493788 4.179496 6 6 0 3.618780 -0.060417 3.552067 7 6 0 3.530955 -0.382203 2.198174 8 6 0 2.340641 -0.224346 1.494973 9 1 0 2.306005 -0.501629 0.450752 10 1 0 4.409795 -0.766479 1.694774 11 7 0 4.863480 -0.199315 4.196731 12 6 0 5.007942 -0.719639 5.345431 13 6 0 4.012733 -1.499306 6.144465 14 6 0 3.818848 -1.349764 7.524029 15 6 0 2.986891 -2.189152 8.256736 16 6 0 2.313552 -3.211989 7.609452 17 6 0 2.488516 -3.391238 6.239791 18 6 0 3.328011 -2.550094 5.524064 19 1 0 3.470700 -2.706048 4.463215 20 1 0 1.971824 -4.193140 5.726676 21 1 0 1.656991 -3.864967 8.170206 22 1 0 2.876763 -2.019944 9.318080 23 7 0 4.475589 -0.252168 8.256748 24 8 0 4.504644 -0.316555 9.479486 25 8 0 4.947917 0.669564 7.598603 26 1 0 6.006994 -0.670569 5.776009 27 1 0 2.558394 0.807414 5.213873 28 1 0 0.449847 1.124817 3.957019 29 1 0 -1.151650 0.452528 -0.098736 30 1 0 0.560682 0.783843 -0.455502 31 1 0 0.040138 -0.866980 -0.012936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419624 0.000000 3 C 2.391362 1.365214 0.000000 4 C 3.647248 2.341946 1.397471 0.000000 5 C 4.803235 3.622354 2.413566 1.383067 0.000000 6 C 5.056911 4.170454 2.808101 2.421301 1.402699 7 C 4.225336 3.691915 2.410890 2.772057 2.402034 8 C 2.835164 2.445291 1.395245 2.410837 2.783106 9 H 2.548016 2.737664 2.161602 3.399597 3.863866 10 H 4.884244 4.584782 3.393044 3.854925 3.381590 11 N 6.428110 5.577617 4.214726 3.725704 2.469523 12 C 7.352070 6.401659 5.068750 4.368174 3.025780 13 C 7.468832 6.426519 5.208626 4.374224 3.184693 14 C 8.493105 7.335758 6.207273 5.172109 4.042489 15 C 8.993783 7.831507 6.843007 5.818502 4.905681 16 C 8.545488 7.490181 6.599880 5.762883 5.052691 17 C 7.526416 6.599844 5.669874 5.057904 4.397529 18 C 6.944357 6.026717 4.908743 4.321411 3.430723 19 H 6.313984 5.562547 4.423794 4.133989 3.357797 20 H 7.392081 6.605346 5.808395 5.407665 4.963161 21 H 9.154159 8.120496 7.350948 6.541248 5.968575 22 H 9.886274 8.670948 7.729966 6.619843 5.733320 23 N 9.320452 8.101816 6.954515 5.803401 4.594561 24 O 10.415668 9.161131 8.068181 6.867699 5.726443 25 O 9.013248 7.815731 6.621948 5.491963 4.212653 26 H 8.358811 7.436549 6.091366 5.395790 4.031225 27 H 5.751102 4.478766 3.392105 2.137397 1.082838 28 H 3.946020 2.528979 2.139472 1.082970 2.150187 29 H 1.087904 2.011396 3.263419 4.352421 5.620540 30 H 1.094320 2.084615 2.716047 4.008301 5.030136 31 H 1.094528 2.085111 2.720487 4.027797 5.044410 6 7 8 9 10 6 C 0.000000 7 C 1.394377 0.000000 8 C 2.427376 1.391496 0.000000 9 H 3.396499 2.137347 1.080964 0.000000 10 H 2.138636 1.083254 2.148308 2.458388 0.000000 11 N 1.408603 2.409004 3.696599 4.545815 2.605243 12 C 2.362308 3.492933 4.710185 5.595166 3.699631 13 C 2.991008 4.129557 5.102862 6.027160 4.527079 14 C 4.180780 5.420681 6.308818 7.282807 5.888094 15 C 5.202375 6.345647 7.071036 8.015281 6.863526 16 C 5.300792 6.226692 6.805410 7.654613 6.734847 17 C 4.426706 5.145448 5.706520 6.472721 5.589083 18 C 3.189327 3.975233 4.755794 5.565896 4.360619 19 H 2.802050 3.245658 4.030675 4.723964 3.508289 20 H 4.951847 5.422587 5.813318 6.447814 5.825971 21 H 6.296858 7.162859 7.634149 8.445308 7.688288 22 H 6.134920 7.335068 8.044415 9.014464 7.876303 23 N 4.785907 6.133152 7.090866 8.105732 6.582426 24 O 5.998721 7.346420 8.273081 9.294424 7.798280 25 O 4.321334 5.681428 6.697109 7.709940 6.099753 26 H 3.319904 4.360599 5.654072 6.487235 4.383687 27 H 2.153868 3.384598 3.865510 4.946173 4.276550 28 H 3.407478 3.854591 3.384821 4.287722 4.937199 29 H 6.028970 5.281985 3.897969 3.628737 5.969282 30 H 5.111297 4.150203 2.826491 2.349445 4.673635 31 H 5.115317 4.160507 2.824726 2.341504 4.692577 11 12 13 14 15 11 N 0.000000 12 C 1.269299 0.000000 13 C 2.491469 1.495586 0.000000 14 C 3.672289 2.560720 1.401125 0.000000 15 C 4.895374 3.836640 2.447433 1.390534 0.000000 16 C 5.217759 4.312463 2.822532 2.396058 1.385120 17 C 4.472463 3.779527 2.431405 2.754391 2.400304 18 C 3.105744 2.490912 1.399248 2.383605 2.777434 19 H 2.880029 2.662187 2.139305 3.365902 3.859022 20 H 5.162659 4.629100 3.405378 3.837547 3.383421 21 H 6.285466 5.394563 3.905060 3.378967 2.141139 22 H 5.787051 4.691978 3.410766 2.134311 1.080375 23 N 4.078847 2.996280 2.496263 1.474077 2.442975 24 O 5.296227 4.184040 3.572568 2.315524 2.702834 25 O 3.512096 2.647692 2.773641 2.314745 3.528600 26 H 2.005947 1.088995 2.190809 2.881816 4.192985 27 H 2.713209 2.889547 2.881330 3.402790 4.292089 28 H 4.614211 5.109397 4.936102 5.495205 5.992208 29 H 7.420089 8.303825 8.334151 9.276888 9.691228 30 H 6.412796 7.462534 7.790315 8.879237 9.519889 31 H 6.436746 7.308412 7.354926 8.444973 8.878004 16 17 18 19 20 16 C 0.000000 17 C 1.392378 0.000000 18 C 2.411654 1.387278 0.000000 19 H 3.390247 2.142520 1.081703 0.000000 20 H 2.150415 1.083192 2.140069 2.460570 0.000000 21 H 1.082542 2.154613 3.394594 4.286539 2.485490 22 H 2.158144 3.392204 3.857362 4.938949 4.294168 23 N 3.722088 4.227332 3.750328 4.628414 5.310496 24 O 4.084293 4.900416 4.692390 5.651698 5.960426 25 O 4.691104 4.938131 4.158607 4.838139 6.000595 26 H 4.843743 4.471780 3.282231 3.507048 5.356635 27 H 4.685547 4.322739 3.458525 3.706779 5.060887 28 H 5.968380 5.455454 4.923864 4.904826 5.807647 29 H 9.211541 8.258467 7.790955 7.221781 8.079217 30 H 9.169663 8.122487 7.384339 6.696367 8.061080 31 H 8.292664 7.173773 6.655926 5.931851 6.909261 21 22 23 24 25 21 H 0.000000 22 H 2.491900 0.000000 23 N 4.583045 2.609158 0.000000 24 O 4.734403 2.361691 1.224777 0.000000 25 O 5.631954 3.805225 1.227126 2.169480 0.000000 26 H 5.904141 4.915835 2.945221 4.012247 2.497889 27 H 5.602105 4.993979 3.749324 4.821478 3.378721 28 H 6.641241 6.672363 6.048996 7.001185 5.805259 29 H 9.741901 10.536492 10.098343 11.150224 9.823485 30 H 9.859826 10.428249 9.607451 10.745684 9.172214 31 H 8.863743 9.820571 9.404195 10.504326 9.186010 26 27 28 29 30 26 H 0.000000 27 H 3.793846 0.000000 28 H 6.116700 2.475157 0.000000 29 H 9.328459 6.489545 4.412019 0.000000 30 H 8.402937 6.011093 4.427063 1.780206 0.000000 31 H 8.315878 6.038605 4.460454 1.780119 1.786631 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.692659 0.751032 0.488732 2 8 0 4.468812 0.613959 1.194949 3 6 0 3.409371 0.042942 0.550487 4 6 0 2.241123 -0.100358 1.303871 5 6 0 1.106890 -0.655633 0.739902 6 6 0 1.110699 -1.095582 -0.592012 7 6 0 2.295506 -0.992895 -1.320005 8 6 0 3.431911 -0.408142 -0.769636 9 1 0 4.326807 -0.329966 -1.370912 10 1 0 2.320015 -1.373611 -2.333856 11 7 0 0.008683 -1.738865 -1.188593 12 6 0 -1.179438 -1.295336 -1.135951 13 6 0 -1.649489 0.052451 -0.689524 14 6 0 -2.778316 0.267787 0.112058 15 6 0 -3.265883 1.540188 0.389290 16 6 0 -2.616766 2.645541 -0.135494 17 6 0 -1.495045 2.465921 -0.940601 18 6 0 -1.025356 1.189573 -1.214221 19 1 0 -0.162756 1.058103 -1.853533 20 1 0 -0.985561 3.324204 -1.361411 21 1 0 -2.984041 3.640352 0.082121 22 1 0 -4.139353 1.640233 1.017185 23 7 0 -3.482715 -0.868836 0.732391 24 8 0 -4.601979 -0.669398 1.187969 25 8 0 -2.902093 -1.949405 0.765344 26 1 0 -1.954823 -1.940776 -1.545945 27 1 0 0.215723 -0.782104 1.341870 28 1 0 2.246172 0.224666 2.336904 29 1 0 6.387356 1.217927 1.183672 30 1 0 6.087112 -0.222356 0.181389 31 1 0 5.576459 1.391036 -0.391543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737113 0.1965884 0.1821221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1335.0173329129 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.15D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.64D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000235 0.000022 0.000013 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018841501 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001789 0.000001069 -0.000000824 2 8 0.000003238 -0.000001966 0.000004430 3 6 -0.000001452 -0.000003654 -0.000011721 4 6 0.000006479 0.000002193 0.000007416 5 6 -0.000009941 0.000003773 -0.000001276 6 6 -0.000014613 -0.000001843 -0.000013378 7 6 0.000010376 0.000001852 0.000010570 8 6 -0.000010302 -0.000000750 0.000000427 9 1 0.000000766 0.000001610 -0.000001513 10 1 -0.000001343 -0.000000338 -0.000001350 11 7 0.000019369 -0.000000084 0.000007677 12 6 -0.000016521 -0.000006663 0.000001153 13 6 0.000010701 0.000009240 0.000000694 14 6 0.000006130 0.000007735 -0.000004181 15 6 -0.000008764 -0.000012075 0.000000763 16 6 0.000001870 0.000005244 0.000008649 17 6 0.000005938 0.000003387 -0.000009313 18 6 -0.000010194 -0.000010987 0.000001618 19 1 0.000000992 0.000001884 -0.000000482 20 1 -0.000000869 -0.000000470 0.000000804 21 1 -0.000000287 -0.000001168 -0.000001164 22 1 0.000000473 0.000001579 -0.000001314 23 7 -0.000003159 -0.000007527 -0.000007945 24 8 0.000001942 0.000005588 0.000007316 25 8 0.000000484 0.000002060 0.000001603 26 1 0.000003560 0.000002463 0.000001631 27 1 0.000002549 -0.000000621 0.000000401 28 1 -0.000000846 -0.000000130 -0.000000548 29 1 0.000000107 -0.000000796 0.000000164 30 1 0.000001046 -0.000000167 -0.000000108 31 1 0.000000482 -0.000000435 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019369 RMS 0.000005840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014945 RMS 0.000002798 Search for a local minimum. Step number 14 out of a maximum of 157 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 5 6 7 8 9 10 11 12 13 14 DE= -5.60D-08 DEPred=-4.32D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.02D-03 DXMaxT set to 5.15D-01 ITU= 0 0 1 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00225 0.00905 0.01345 0.01410 0.01738 Eigenvalues --- 0.01842 0.01930 0.02099 0.02174 0.02189 Eigenvalues --- 0.02195 0.02211 0.02220 0.02225 0.02226 Eigenvalues --- 0.02240 0.02263 0.02276 0.02283 0.02296 Eigenvalues --- 0.02299 0.02335 0.02359 0.04061 0.05639 Eigenvalues --- 0.10048 0.10651 0.11462 0.15083 0.15472 Eigenvalues --- 0.15887 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16015 0.16060 Eigenvalues --- 0.20942 0.21647 0.22009 0.22456 0.22971 Eigenvalues --- 0.23280 0.23905 0.24276 0.24334 0.25012 Eigenvalues --- 0.25053 0.25131 0.25954 0.32654 0.34130 Eigenvalues --- 0.34558 0.34583 0.35303 0.35335 0.35650 Eigenvalues --- 0.35803 0.35820 0.35834 0.35891 0.35953 Eigenvalues --- 0.36120 0.36122 0.36507 0.38674 0.42344 Eigenvalues --- 0.42395 0.42905 0.43185 0.44578 0.45246 Eigenvalues --- 0.45813 0.46432 0.47137 0.48119 0.48335 Eigenvalues --- 0.48591 0.49425 0.50948 0.52734 0.82658 Eigenvalues --- 0.92936 0.93912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.19036098D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.09055 -0.09212 0.00158 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68270 -0.00000 0.00000 -0.00000 0.00000 2.68270 R2 2.05584 -0.00000 -0.00000 -0.00000 -0.00000 2.05584 R3 2.06797 0.00000 -0.00000 0.00000 0.00000 2.06797 R4 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R5 2.57988 -0.00001 -0.00001 -0.00001 -0.00002 2.57986 R6 2.64084 0.00001 0.00000 0.00001 0.00001 2.64085 R7 2.63663 -0.00000 0.00000 -0.00001 -0.00001 2.63662 R8 2.61362 -0.00001 -0.00000 -0.00001 -0.00002 2.61360 R9 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R10 2.65072 0.00000 0.00001 0.00000 0.00001 2.65073 R11 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R12 2.63499 -0.00001 -0.00000 -0.00001 -0.00002 2.63497 R13 2.66187 0.00001 -0.00000 0.00004 0.00003 2.66191 R14 2.62955 0.00001 -0.00000 0.00001 0.00001 2.62956 R15 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R16 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R17 2.39863 -0.00000 0.00001 -0.00001 0.00001 2.39863 R18 2.82625 -0.00001 -0.00001 -0.00002 -0.00004 2.82621 R19 2.05790 0.00000 -0.00000 0.00001 0.00001 2.05791 R20 2.64774 -0.00000 -0.00000 -0.00000 -0.00001 2.64774 R21 2.64420 0.00001 0.00001 0.00001 0.00002 2.64422 R22 2.62773 0.00001 -0.00000 0.00002 0.00002 2.62775 R23 2.78560 0.00000 -0.00000 0.00000 -0.00000 2.78560 R24 2.61750 -0.00000 -0.00000 -0.00001 -0.00001 2.61749 R25 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R26 2.63121 0.00001 0.00000 0.00001 0.00001 2.63123 R27 2.04571 0.00000 -0.00000 0.00000 0.00000 2.04571 R28 2.62158 -0.00001 -0.00000 -0.00001 -0.00002 2.62156 R29 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R30 2.04412 0.00000 -0.00000 0.00000 -0.00000 2.04412 R31 2.31449 0.00001 0.00000 0.00001 0.00001 2.31450 R32 2.31893 0.00000 0.00000 0.00000 0.00000 2.31894 A1 1.84852 -0.00000 -0.00000 -0.00000 -0.00000 1.84851 A2 1.94397 -0.00000 -0.00000 -0.00000 -0.00000 1.94397 A3 1.94446 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A4 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A5 1.90773 -0.00000 -0.00000 -0.00000 -0.00000 1.90772 A6 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A7 2.06526 -0.00001 0.00001 -0.00002 -0.00002 2.06524 A8 2.02321 0.00000 0.00000 0.00000 0.00000 2.02321 A9 2.17649 -0.00000 0.00000 -0.00000 -0.00000 2.17649 A10 2.08338 0.00000 -0.00000 0.00000 0.00000 2.08338 A11 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A12 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07096 A13 2.10980 0.00000 0.00000 0.00001 0.00001 2.10981 A14 2.10701 -0.00000 0.00000 -0.00000 -0.00000 2.10701 A15 2.08878 0.00000 0.00001 0.00002 0.00002 2.08881 A16 2.08687 -0.00000 -0.00001 -0.00002 -0.00002 2.08684 A17 2.06571 0.00000 -0.00000 0.00001 0.00001 2.06572 A18 2.14512 -0.00000 0.00001 -0.00001 -0.00001 2.14511 A19 2.06835 -0.00000 -0.00000 0.00000 -0.00000 2.06835 A20 2.11576 -0.00000 0.00000 -0.00001 -0.00001 2.11575 A21 2.07371 0.00000 -0.00000 0.00002 0.00002 2.07373 A22 2.09370 -0.00000 0.00000 -0.00001 -0.00001 2.09369 A23 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09082 A24 2.11330 -0.00000 -0.00000 0.00000 -0.00000 2.11330 A25 2.07886 0.00000 0.00000 -0.00000 0.00000 2.07886 A26 2.15936 -0.00000 -0.00001 -0.00002 -0.00003 2.15934 A27 2.24141 0.00001 0.00002 0.00002 0.00004 2.24145 A28 2.03059 -0.00000 -0.00001 -0.00002 -0.00003 2.03056 A29 2.00724 -0.00000 -0.00000 -0.00000 -0.00001 2.00724 A30 2.16818 -0.00000 0.00001 -0.00001 -0.00001 2.16817 A31 2.07172 0.00000 -0.00000 0.00001 0.00000 2.07172 A32 2.03644 0.00000 -0.00000 0.00000 0.00000 2.03644 A33 2.13789 -0.00000 0.00001 -0.00001 -0.00000 2.13788 A34 2.10278 -0.00000 -0.00000 -0.00001 -0.00001 2.10276 A35 2.04217 0.00000 -0.00000 0.00002 0.00002 2.04219 A36 2.08331 0.00000 -0.00000 0.00000 0.00000 2.08331 A37 2.07612 -0.00000 -0.00000 -0.00001 -0.00001 2.07610 A38 2.12373 0.00000 0.00000 0.00001 0.00001 2.12374 A39 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A40 2.09231 0.00000 0.00000 0.00001 0.00001 2.09232 A41 2.10378 -0.00000 -0.00000 -0.00001 -0.00001 2.10377 A42 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A43 2.09595 -0.00000 -0.00001 -0.00001 -0.00001 2.09593 A44 2.08648 0.00000 0.00000 0.00001 0.00001 2.08649 A45 2.12082 0.00000 -0.00000 0.00000 -0.00000 2.12082 A46 2.06980 -0.00000 -0.00000 -0.00001 -0.00001 2.06979 A47 2.09253 0.00000 0.00000 0.00001 0.00002 2.09254 A48 2.05745 0.00001 -0.00000 0.00003 0.00003 2.05748 A49 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A50 2.17219 -0.00001 0.00000 -0.00003 -0.00003 2.17216 D1 -3.13674 -0.00000 -0.00002 -0.00001 -0.00003 -3.13676 D2 -1.06390 0.00000 -0.00002 0.00000 -0.00002 -1.06392 D3 1.07384 -0.00000 -0.00002 -0.00000 -0.00002 1.07381 D4 3.11220 -0.00000 -0.00001 -0.00008 -0.00010 3.11210 D5 -0.01353 -0.00000 -0.00002 -0.00005 -0.00007 -0.01360 D6 3.13083 0.00000 -0.00002 0.00001 -0.00001 3.13082 D7 -0.01889 0.00000 -0.00002 0.00002 -0.00000 -0.01889 D8 -0.02573 -0.00000 -0.00001 -0.00002 -0.00003 -0.02576 D9 3.10774 -0.00000 -0.00002 -0.00001 -0.00003 3.10771 D10 3.12576 -0.00000 0.00002 -0.00003 -0.00000 3.12576 D11 0.00612 0.00000 0.00003 0.00002 0.00005 0.00617 D12 0.00053 0.00000 0.00002 0.00001 0.00003 0.00056 D13 -3.11910 0.00000 0.00002 0.00005 0.00007 -3.11903 D14 0.01004 0.00000 -0.00000 0.00001 0.00001 0.01005 D15 3.11657 0.00000 -0.00001 0.00001 -0.00000 3.11656 D16 -3.12324 -0.00000 0.00001 -0.00000 0.00000 -3.12324 D17 -0.01672 -0.00000 -0.00000 -0.00000 -0.00001 -0.01673 D18 0.03036 0.00000 0.00001 0.00002 0.00003 0.03039 D19 3.07429 0.00000 0.00002 -0.00001 0.00001 3.07431 D20 -3.07620 0.00000 0.00002 0.00002 0.00003 -3.07616 D21 -0.03227 -0.00000 0.00003 -0.00001 0.00002 -0.03225 D22 -0.05601 -0.00000 -0.00000 -0.00003 -0.00003 -0.05605 D23 3.09133 -0.00000 -0.00001 -0.00001 -0.00002 3.09132 D24 -3.10431 -0.00000 -0.00002 -0.00000 -0.00002 -3.10433 D25 0.04304 0.00000 -0.00002 0.00002 -0.00001 0.04303 D26 0.86466 0.00000 -0.00005 0.00010 0.00004 0.86470 D27 -2.37474 0.00000 -0.00004 0.00007 0.00003 -2.37471 D28 0.04101 0.00000 -0.00001 0.00002 0.00001 0.04102 D29 -3.12211 -0.00000 -0.00002 -0.00002 -0.00004 -3.12215 D30 -3.10640 -0.00000 -0.00001 -0.00000 -0.00001 -3.10641 D31 0.01366 -0.00000 -0.00001 -0.00004 -0.00005 0.01361 D32 0.21142 0.00000 -0.00000 0.00002 0.00002 0.21144 D33 -3.03105 0.00000 -0.00002 0.00003 0.00001 -3.03104 D34 -2.40999 -0.00000 -0.00006 -0.00003 -0.00009 -2.41008 D35 0.86152 -0.00000 -0.00004 -0.00004 -0.00008 0.86143 D36 0.83136 -0.00000 -0.00004 -0.00004 -0.00009 0.83127 D37 -2.18033 -0.00000 -0.00002 -0.00005 -0.00008 -2.18040 D38 -3.01927 0.00000 0.00003 0.00001 0.00003 -3.01924 D39 0.15152 0.00000 0.00003 0.00001 0.00004 0.15157 D40 -0.00519 0.00000 0.00001 0.00002 0.00003 -0.00517 D41 -3.11758 0.00000 0.00001 0.00003 0.00004 -3.11755 D42 3.03313 -0.00000 -0.00002 -0.00001 -0.00003 3.03309 D43 -0.09917 -0.00000 -0.00002 -0.00001 -0.00003 -0.09920 D44 0.01170 -0.00000 -0.00000 -0.00002 -0.00002 0.01167 D45 -3.12060 -0.00000 -0.00000 -0.00002 -0.00002 -3.12062 D46 -0.00541 -0.00000 -0.00001 -0.00000 -0.00001 -0.00542 D47 -3.13838 0.00000 -0.00001 0.00001 0.00000 -3.13838 D48 3.10794 -0.00000 -0.00001 -0.00001 -0.00002 3.10792 D49 -0.02504 -0.00000 -0.00001 0.00000 -0.00001 -0.02504 D50 -2.88524 -0.00000 0.00004 -0.00004 0.00000 -2.88523 D51 0.26532 0.00000 0.00004 -0.00001 0.00003 0.26535 D52 0.28400 -0.00000 0.00004 -0.00003 0.00001 0.28402 D53 -2.84862 0.00000 0.00005 -0.00000 0.00004 -2.84858 D54 0.00972 -0.00000 -0.00000 -0.00001 -0.00001 0.00971 D55 -3.13223 -0.00000 0.00000 0.00000 0.00000 -3.13223 D56 -3.14074 -0.00000 -0.00000 -0.00002 -0.00002 -3.14076 D57 0.00050 -0.00000 0.00000 -0.00001 -0.00001 0.00048 D58 -0.00338 0.00000 0.00000 0.00000 0.00001 -0.00337 D59 3.13351 0.00000 -0.00000 0.00002 0.00002 3.13353 D60 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D61 -0.00772 0.00000 -0.00000 0.00001 0.00001 -0.00772 D62 -0.00768 0.00000 -0.00000 0.00001 0.00001 -0.00767 D63 3.12449 0.00000 -0.00001 0.00001 0.00001 3.12450 D64 3.13858 -0.00000 0.00000 -0.00000 0.00000 3.13858 D65 -0.01243 -0.00000 0.00000 -0.00000 -0.00000 -0.01243 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.266280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3952 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R9 R(4,28) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = 0.0 ! ! R11 R(5,27) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3944 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4086 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.081 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2693 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4956 -DE/DX = 0.0 ! ! R19 R(12,26) 1.089 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4011 -DE/DX = 0.0 ! ! R21 R(13,18) 1.3992 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3905 -DE/DX = 0.0 ! ! R23 R(14,23) 1.4741 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3851 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0804 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0825 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3873 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0832 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R31 R(23,24) 1.2248 -DE/DX = 0.0 ! ! R32 R(23,25) 1.2271 -DE/DX = 0.0 ! ! A1 A(2,1,29) 105.9122 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.3814 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.4091 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.3279 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.3046 -DE/DX = 0.0 ! ! A6 A(30,1,31) 109.4208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3305 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9213 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.7036 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.369 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4581 -DE/DX = 0.0 ! ! A12 A(3,4,28) 118.6576 -DE/DX = 0.0 ! ! A13 A(5,4,28) 120.8826 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7228 -DE/DX = 0.0 ! ! A15 A(4,5,27) 119.6783 -DE/DX = 0.0 ! ! A16 A(6,5,27) 119.5686 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.3564 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.9063 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.5076 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.2239 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.8151 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9602 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7949 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0834 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.11 -DE/DX = 0.0 ! ! A26 A(6,11,12) 123.7224 -DE/DX = 0.0 ! ! A27 A(11,12,13) 128.4234 -DE/DX = 0.0 ! ! A28 A(11,12,26) 116.3442 -DE/DX = 0.0 ! ! A29 A(13,12,26) 115.0065 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.2276 -DE/DX = 0.0 ! ! A31 A(12,13,18) 118.7007 -DE/DX = 0.0 ! ! A32 A(14,13,18) 116.6792 -DE/DX = 0.0 ! ! A33 A(13,14,15) 122.492 -DE/DX = 0.0 ! ! A34 A(13,14,23) 120.4802 -DE/DX = 0.0 ! ! A35 A(15,14,23) 117.0079 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.3648 -DE/DX = 0.0 ! ! A37 A(14,15,22) 118.9528 -DE/DX = 0.0 ! ! A38 A(16,15,22) 121.6805 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5819 -DE/DX = 0.0 ! ! A40 A(15,16,21) 119.8803 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.5378 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.3638 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.0889 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.5467 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.5139 -DE/DX = 0.0 ! ! A46 A(13,18,19) 118.591 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.893 -DE/DX = 0.0 ! ! A48 A(14,23,24) 117.883 -DE/DX = 0.0 ! ! A49 A(14,23,25) 117.6574 -DE/DX = 0.0 ! ! A50 A(24,23,25) 124.4574 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.7219 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) -60.9569 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 61.5262 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.3159 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.7754 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.3832 -DE/DX = 0.0 ! ! D7 D(2,3,4,28) -1.0822 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.4741 -DE/DX = 0.0 ! ! D9 D(8,3,4,28) 178.0605 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.0926 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.3507 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0305 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.7115 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.5755 -DE/DX = 0.0 ! ! D15 D(3,4,5,27) 178.5661 -DE/DX = 0.0 ! ! D16 D(28,4,5,6) -178.9486 -DE/DX = 0.0 ! ! D17 D(28,4,5,27) -0.958 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.7396 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.144 -DE/DX = 0.0 ! ! D20 D(27,5,6,7) -176.2531 -DE/DX = 0.0 ! ! D21 D(27,5,6,11) -1.8487 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -3.2093 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 177.1204 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -177.8641 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.4657 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 49.5413 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) -136.0623 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) 2.3496 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -178.8836 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) -177.9839 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 0.7829 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 12.1136 -DE/DX = 0.0 ! ! D33 D(6,11,12,26) -173.6664 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -138.0821 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 49.3613 -DE/DX = 0.0 ! ! D36 D(26,12,13,14) 47.6332 -DE/DX = 0.0 ! ! D37 D(26,12,13,18) -124.9235 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -172.9916 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) 8.6817 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) -0.2976 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -178.6243 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) 173.7854 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) -5.6818 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.6701 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -178.7971 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -0.3098 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) -179.816 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 178.0716 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -1.4346 -DE/DX = 0.0 ! ! D50 D(13,14,23,24) -165.3119 -DE/DX = 0.0 ! ! D51 D(13,14,23,25) 15.2017 -DE/DX = 0.0 ! ! D52 D(15,14,23,24) 16.2722 -DE/DX = 0.0 ! ! D53 D(15,14,23,25) -163.2142 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.5568 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) -179.4638 -DE/DX = 0.0 ! ! D56 D(22,15,16,17) -179.951 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) 0.0284 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -0.1939 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 179.5369 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 179.8268 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.4424 -DE/DX = 0.0 ! ! D62 D(16,17,18,13) -0.4401 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 179.0203 -DE/DX = 0.0 ! ! D64 D(20,17,18,13) 179.8276 -DE/DX = 0.0 ! ! D65 D(20,17,18,19) -0.712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126682 0.200119 0.164444 2 8 0 0.013420 0.525005 1.539273 3 6 0 1.222520 0.310345 2.135768 4 6 0 1.315117 0.681618 3.479832 5 6 0 2.493278 0.493788 4.179496 6 6 0 3.618780 -0.060417 3.552067 7 6 0 3.530955 -0.382203 2.198174 8 6 0 2.340641 -0.224346 1.494973 9 1 0 2.306005 -0.501629 0.450752 10 1 0 4.409795 -0.766479 1.694774 11 7 0 4.863480 -0.199315 4.196731 12 6 0 5.007942 -0.719639 5.345431 13 6 0 4.012733 -1.499306 6.144465 14 6 0 3.818848 -1.349764 7.524029 15 6 0 2.986891 -2.189152 8.256736 16 6 0 2.313552 -3.211989 7.609452 17 6 0 2.488516 -3.391238 6.239791 18 6 0 3.328011 -2.550094 5.524064 19 1 0 3.470700 -2.706048 4.463215 20 1 0 1.971824 -4.193140 5.726676 21 1 0 1.656991 -3.864967 8.170206 22 1 0 2.876763 -2.019944 9.318080 23 7 0 4.475589 -0.252168 8.256748 24 8 0 4.504644 -0.316555 9.479486 25 8 0 4.947917 0.669564 7.598603 26 1 0 6.006994 -0.670569 5.776009 27 1 0 2.558394 0.807414 5.213873 28 1 0 0.449847 1.124817 3.957019 29 1 0 -1.151650 0.452528 -0.098736 30 1 0 0.560682 0.783843 -0.455502 31 1 0 0.040138 -0.866980 -0.012936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419624 0.000000 3 C 2.391362 1.365214 0.000000 4 C 3.647248 2.341946 1.397471 0.000000 5 C 4.803235 3.622354 2.413566 1.383067 0.000000 6 C 5.056911 4.170454 2.808101 2.421301 1.402699 7 C 4.225336 3.691915 2.410890 2.772057 2.402034 8 C 2.835164 2.445291 1.395245 2.410837 2.783106 9 H 2.548016 2.737664 2.161602 3.399597 3.863866 10 H 4.884244 4.584782 3.393044 3.854925 3.381590 11 N 6.428110 5.577617 4.214726 3.725704 2.469523 12 C 7.352070 6.401659 5.068750 4.368174 3.025780 13 C 7.468832 6.426519 5.208626 4.374224 3.184693 14 C 8.493105 7.335758 6.207273 5.172109 4.042489 15 C 8.993783 7.831507 6.843007 5.818502 4.905681 16 C 8.545488 7.490181 6.599880 5.762883 5.052691 17 C 7.526416 6.599844 5.669874 5.057904 4.397529 18 C 6.944357 6.026717 4.908743 4.321411 3.430723 19 H 6.313984 5.562547 4.423794 4.133989 3.357797 20 H 7.392081 6.605346 5.808395 5.407665 4.963161 21 H 9.154159 8.120496 7.350948 6.541248 5.968575 22 H 9.886274 8.670948 7.729966 6.619843 5.733320 23 N 9.320452 8.101816 6.954515 5.803401 4.594561 24 O 10.415668 9.161131 8.068181 6.867699 5.726443 25 O 9.013248 7.815731 6.621948 5.491963 4.212653 26 H 8.358811 7.436549 6.091366 5.395790 4.031225 27 H 5.751102 4.478766 3.392105 2.137397 1.082838 28 H 3.946020 2.528979 2.139472 1.082970 2.150187 29 H 1.087904 2.011396 3.263419 4.352421 5.620540 30 H 1.094320 2.084615 2.716047 4.008301 5.030136 31 H 1.094528 2.085111 2.720487 4.027797 5.044410 6 7 8 9 10 6 C 0.000000 7 C 1.394377 0.000000 8 C 2.427376 1.391496 0.000000 9 H 3.396499 2.137347 1.080964 0.000000 10 H 2.138636 1.083254 2.148308 2.458388 0.000000 11 N 1.408603 2.409004 3.696599 4.545815 2.605243 12 C 2.362308 3.492933 4.710185 5.595166 3.699631 13 C 2.991008 4.129557 5.102862 6.027160 4.527079 14 C 4.180780 5.420681 6.308818 7.282807 5.888094 15 C 5.202375 6.345647 7.071036 8.015281 6.863526 16 C 5.300792 6.226692 6.805410 7.654613 6.734847 17 C 4.426706 5.145448 5.706520 6.472721 5.589083 18 C 3.189327 3.975233 4.755794 5.565896 4.360619 19 H 2.802050 3.245658 4.030675 4.723964 3.508289 20 H 4.951847 5.422587 5.813318 6.447814 5.825971 21 H 6.296858 7.162859 7.634149 8.445308 7.688288 22 H 6.134920 7.335068 8.044415 9.014464 7.876303 23 N 4.785907 6.133152 7.090866 8.105732 6.582426 24 O 5.998721 7.346420 8.273081 9.294424 7.798280 25 O 4.321334 5.681428 6.697109 7.709940 6.099753 26 H 3.319904 4.360599 5.654072 6.487235 4.383687 27 H 2.153868 3.384598 3.865510 4.946173 4.276550 28 H 3.407478 3.854591 3.384821 4.287722 4.937199 29 H 6.028970 5.281985 3.897969 3.628737 5.969282 30 H 5.111297 4.150203 2.826491 2.349445 4.673635 31 H 5.115317 4.160507 2.824726 2.341504 4.692577 11 12 13 14 15 11 N 0.000000 12 C 1.269299 0.000000 13 C 2.491469 1.495586 0.000000 14 C 3.672289 2.560720 1.401125 0.000000 15 C 4.895374 3.836640 2.447433 1.390534 0.000000 16 C 5.217759 4.312463 2.822532 2.396058 1.385120 17 C 4.472463 3.779527 2.431405 2.754391 2.400304 18 C 3.105744 2.490912 1.399248 2.383605 2.777434 19 H 2.880029 2.662187 2.139305 3.365902 3.859022 20 H 5.162659 4.629100 3.405378 3.837547 3.383421 21 H 6.285466 5.394563 3.905060 3.378967 2.141139 22 H 5.787051 4.691978 3.410766 2.134311 1.080375 23 N 4.078847 2.996280 2.496263 1.474077 2.442975 24 O 5.296227 4.184040 3.572568 2.315524 2.702834 25 O 3.512096 2.647692 2.773641 2.314745 3.528600 26 H 2.005947 1.088995 2.190809 2.881816 4.192985 27 H 2.713209 2.889547 2.881330 3.402790 4.292089 28 H 4.614211 5.109397 4.936102 5.495205 5.992208 29 H 7.420089 8.303825 8.334151 9.276888 9.691228 30 H 6.412796 7.462534 7.790315 8.879237 9.519889 31 H 6.436746 7.308412 7.354926 8.444973 8.878004 16 17 18 19 20 16 C 0.000000 17 C 1.392378 0.000000 18 C 2.411654 1.387278 0.000000 19 H 3.390247 2.142520 1.081703 0.000000 20 H 2.150415 1.083192 2.140069 2.460570 0.000000 21 H 1.082542 2.154613 3.394594 4.286539 2.485490 22 H 2.158144 3.392204 3.857362 4.938949 4.294168 23 N 3.722088 4.227332 3.750328 4.628414 5.310496 24 O 4.084293 4.900416 4.692390 5.651698 5.960426 25 O 4.691104 4.938131 4.158607 4.838139 6.000595 26 H 4.843743 4.471780 3.282231 3.507048 5.356635 27 H 4.685547 4.322739 3.458525 3.706779 5.060887 28 H 5.968380 5.455454 4.923864 4.904826 5.807647 29 H 9.211541 8.258467 7.790955 7.221781 8.079217 30 H 9.169663 8.122487 7.384339 6.696367 8.061080 31 H 8.292664 7.173773 6.655926 5.931851 6.909261 21 22 23 24 25 21 H 0.000000 22 H 2.491900 0.000000 23 N 4.583045 2.609158 0.000000 24 O 4.734403 2.361691 1.224777 0.000000 25 O 5.631954 3.805225 1.227126 2.169480 0.000000 26 H 5.904141 4.915835 2.945221 4.012247 2.497889 27 H 5.602105 4.993979 3.749324 4.821478 3.378721 28 H 6.641241 6.672363 6.048996 7.001185 5.805259 29 H 9.741901 10.536492 10.098343 11.150224 9.823485 30 H 9.859826 10.428249 9.607451 10.745684 9.172214 31 H 8.863743 9.820571 9.404195 10.504326 9.186010 26 27 28 29 30 26 H 0.000000 27 H 3.793846 0.000000 28 H 6.116700 2.475157 0.000000 29 H 9.328459 6.489545 4.412019 0.000000 30 H 8.402937 6.011093 4.427063 1.780206 0.000000 31 H 8.315878 6.038605 4.460454 1.780119 1.786631 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.692659 0.751032 0.488732 2 8 0 4.468812 0.613959 1.194949 3 6 0 3.409371 0.042942 0.550487 4 6 0 2.241123 -0.100358 1.303871 5 6 0 1.106890 -0.655633 0.739902 6 6 0 1.110699 -1.095582 -0.592012 7 6 0 2.295506 -0.992895 -1.320005 8 6 0 3.431911 -0.408142 -0.769636 9 1 0 4.326807 -0.329966 -1.370912 10 1 0 2.320015 -1.373611 -2.333856 11 7 0 0.008683 -1.738865 -1.188593 12 6 0 -1.179438 -1.295336 -1.135951 13 6 0 -1.649489 0.052451 -0.689524 14 6 0 -2.778316 0.267787 0.112058 15 6 0 -3.265883 1.540188 0.389290 16 6 0 -2.616766 2.645541 -0.135494 17 6 0 -1.495045 2.465921 -0.940601 18 6 0 -1.025356 1.189573 -1.214221 19 1 0 -0.162756 1.058103 -1.853533 20 1 0 -0.985561 3.324204 -1.361411 21 1 0 -2.984041 3.640352 0.082121 22 1 0 -4.139353 1.640233 1.017185 23 7 0 -3.482715 -0.868836 0.732391 24 8 0 -4.601979 -0.669398 1.187969 25 8 0 -2.902093 -1.949405 0.765344 26 1 0 -1.954823 -1.940776 -1.545945 27 1 0 0.215723 -0.782104 1.341870 28 1 0 2.246172 0.224666 2.336904 29 1 0 6.387356 1.217927 1.183672 30 1 0 6.087112 -0.222356 0.181389 31 1 0 5.576459 1.391036 -0.391543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737113 0.1965884 0.1821221 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17184 -19.17065 -19.16216 -14.56576 -14.32388 Alpha occ. eigenvalues -- -10.25514 -10.23899 -10.23640 -10.23098 -10.22937 Alpha occ. eigenvalues -- -10.21423 -10.21186 -10.20993 -10.20984 -10.20844 Alpha occ. eigenvalues -- -10.18098 -10.18064 -10.17966 -10.17652 -1.24697 Alpha occ. eigenvalues -- -1.07605 -1.07361 -0.95146 -0.90847 -0.85862 Alpha occ. eigenvalues -- -0.82543 -0.79862 -0.76771 -0.75751 -0.72523 Alpha occ. eigenvalues -- -0.71021 -0.66648 -0.63044 -0.62513 -0.61717 Alpha occ. eigenvalues -- -0.59003 -0.56718 -0.55306 -0.54555 -0.53328 Alpha occ. eigenvalues -- -0.53007 -0.50685 -0.49813 -0.49610 -0.47945 Alpha occ. eigenvalues -- -0.47130 -0.46328 -0.45735 -0.43511 -0.42932 Alpha occ. eigenvalues -- -0.41769 -0.40854 -0.40634 -0.39447 -0.39264 Alpha occ. eigenvalues -- -0.37622 -0.35746 -0.34063 -0.33794 -0.33131 Alpha occ. eigenvalues -- -0.32276 -0.31050 -0.29624 -0.28957 -0.28030 Alpha occ. eigenvalues -- -0.26492 -0.21517 Alpha virt. eigenvalues -- -0.10994 -0.06506 -0.03521 -0.02309 -0.01400 Alpha virt. eigenvalues -- -0.00887 -0.00023 0.01049 0.01491 0.01672 Alpha virt. eigenvalues -- 0.02059 0.02773 0.03336 0.03893 0.04432 Alpha virt. eigenvalues -- 0.04571 0.04837 0.05642 0.06041 0.06406 Alpha virt. eigenvalues -- 0.07155 0.07757 0.08377 0.09073 0.09425 Alpha virt. eigenvalues -- 0.09733 0.10229 0.10592 0.10996 0.11170 Alpha virt. eigenvalues -- 0.11536 0.12243 0.12388 0.12523 0.13250 Alpha virt. eigenvalues -- 0.13561 0.13886 0.14387 0.14771 0.14967 Alpha virt. eigenvalues -- 0.15223 0.15752 0.16400 0.16447 0.16624 Alpha virt. eigenvalues -- 0.16654 0.17254 0.17581 0.17712 0.18214 Alpha virt. eigenvalues -- 0.18545 0.18960 0.19305 0.19728 0.19943 Alpha virt. eigenvalues -- 0.20306 0.20547 0.20705 0.21217 0.21402 Alpha virt. eigenvalues -- 0.21743 0.22014 0.22203 0.22394 0.22619 Alpha virt. eigenvalues -- 0.23159 0.23793 0.24397 0.24465 0.24938 Alpha virt. eigenvalues -- 0.25171 0.25291 0.25797 0.26206 0.26322 Alpha virt. eigenvalues -- 0.26940 0.27427 0.27720 0.28188 0.28438 Alpha virt. eigenvalues -- 0.28656 0.28863 0.29476 0.29755 0.30289 Alpha virt. eigenvalues -- 0.30431 0.30736 0.31285 0.31735 0.31761 Alpha virt. eigenvalues -- 0.32930 0.33182 0.33671 0.34522 0.34695 Alpha virt. eigenvalues -- 0.34889 0.35516 0.35829 0.37033 0.37436 Alpha virt. eigenvalues -- 0.37995 0.38671 0.39597 0.40802 0.41424 Alpha virt. eigenvalues -- 0.42051 0.42938 0.43490 0.44800 0.45659 Alpha virt. eigenvalues -- 0.45727 0.46949 0.48307 0.48999 0.49164 Alpha virt. eigenvalues -- 0.49823 0.50074 0.50996 0.51683 0.52556 Alpha virt. eigenvalues -- 0.52715 0.52783 0.53536 0.54442 0.54821 Alpha virt. eigenvalues -- 0.55758 0.56080 0.56741 0.57756 0.58085 Alpha virt. eigenvalues -- 0.58175 0.58697 0.59478 0.60039 0.60377 Alpha virt. eigenvalues -- 0.60702 0.61101 0.61556 0.62211 0.62775 Alpha virt. eigenvalues -- 0.63490 0.64182 0.64465 0.64831 0.65489 Alpha virt. eigenvalues -- 0.66035 0.66610 0.67426 0.68279 0.68620 Alpha virt. eigenvalues -- 0.68889 0.69826 0.70371 0.70862 0.71712 Alpha virt. eigenvalues -- 0.72120 0.72726 0.73055 0.73821 0.74365 Alpha virt. eigenvalues -- 0.74680 0.75535 0.75913 0.76278 0.77440 Alpha virt. eigenvalues -- 0.78237 0.78429 0.78783 0.79110 0.79510 Alpha virt. eigenvalues -- 0.80420 0.80968 0.81330 0.82020 0.82629 Alpha virt. eigenvalues -- 0.83190 0.83970 0.84751 0.84923 0.85767 Alpha virt. eigenvalues -- 0.85975 0.87169 0.87583 0.88755 0.88935 Alpha virt. eigenvalues -- 0.90048 0.90829 0.91138 0.92111 0.93079 Alpha virt. eigenvalues -- 0.94450 0.95467 0.96540 0.97346 0.97843 Alpha virt. eigenvalues -- 0.98230 0.98794 1.01032 1.01468 1.02762 Alpha virt. eigenvalues -- 1.04176 1.04600 1.06205 1.07094 1.07339 Alpha virt. eigenvalues -- 1.08306 1.09042 1.10657 1.11919 1.12861 Alpha virt. eigenvalues -- 1.13576 1.13836 1.14572 1.15866 1.16801 Alpha virt. eigenvalues -- 1.17249 1.17821 1.18165 1.19195 1.20349 Alpha virt. eigenvalues -- 1.21802 1.21978 1.22423 1.22957 1.24185 Alpha virt. eigenvalues -- 1.24538 1.25910 1.26538 1.28042 1.28876 Alpha virt. eigenvalues -- 1.29161 1.30000 1.31010 1.31765 1.32902 Alpha virt. eigenvalues -- 1.33689 1.34418 1.34568 1.35905 1.36108 Alpha virt. eigenvalues -- 1.36489 1.37412 1.38077 1.38996 1.40085 Alpha virt. eigenvalues -- 1.41026 1.42637 1.43089 1.43438 1.45730 Alpha virt. eigenvalues -- 1.47195 1.48186 1.49577 1.51211 1.51812 Alpha virt. eigenvalues -- 1.53490 1.54448 1.55579 1.55990 1.56497 Alpha virt. eigenvalues -- 1.57497 1.59205 1.60990 1.61377 1.63011 Alpha virt. eigenvalues -- 1.65097 1.65862 1.66105 1.67016 1.68098 Alpha virt. eigenvalues -- 1.68965 1.70378 1.71248 1.71782 1.73237 Alpha virt. eigenvalues -- 1.75517 1.76239 1.76640 1.79424 1.79949 Alpha virt. eigenvalues -- 1.82204 1.83220 1.85236 1.85757 1.87559 Alpha virt. eigenvalues -- 1.89172 1.90808 1.91508 1.93137 1.95080 Alpha virt. eigenvalues -- 1.96288 1.96542 1.99803 2.00013 2.02366 Alpha virt. eigenvalues -- 2.04243 2.07782 2.08862 2.11144 2.14771 Alpha virt. eigenvalues -- 2.16137 2.16340 2.18907 2.20472 2.23447 Alpha virt. eigenvalues -- 2.24663 2.26144 2.27777 2.28388 2.30033 Alpha virt. eigenvalues -- 2.33067 2.34934 2.36743 2.38885 2.39742 Alpha virt. eigenvalues -- 2.44886 2.46121 2.48919 2.50894 2.53255 Alpha virt. eigenvalues -- 2.58426 2.58806 2.60175 2.62388 2.63312 Alpha virt. eigenvalues -- 2.63628 2.63926 2.64384 2.66146 2.67169 Alpha virt. eigenvalues -- 2.68031 2.70400 2.70672 2.74223 2.75863 Alpha virt. eigenvalues -- 2.76623 2.77818 2.78123 2.79673 2.81054 Alpha virt. eigenvalues -- 2.82235 2.83240 2.84326 2.85104 2.86332 Alpha virt. eigenvalues -- 2.89326 2.90308 2.91711 2.92822 2.93417 Alpha virt. eigenvalues -- 2.96059 2.97636 3.01207 3.02393 3.04578 Alpha virt. eigenvalues -- 3.05511 3.06687 3.09760 3.10782 3.11476 Alpha virt. eigenvalues -- 3.11998 3.13464 3.14500 3.15505 3.16690 Alpha virt. eigenvalues -- 3.17661 3.19239 3.20530 3.21336 3.24506 Alpha virt. eigenvalues -- 3.24827 3.27146 3.28112 3.28763 3.29646 Alpha virt. eigenvalues -- 3.31294 3.31703 3.32293 3.32946 3.34513 Alpha virt. eigenvalues -- 3.35434 3.37417 3.38915 3.39034 3.40162 Alpha virt. eigenvalues -- 3.40516 3.42383 3.43438 3.44324 3.45299 Alpha virt. eigenvalues -- 3.46280 3.47841 3.49451 3.50673 3.51322 Alpha virt. eigenvalues -- 3.52195 3.52727 3.53939 3.55411 3.56641 Alpha virt. eigenvalues -- 3.57488 3.58372 3.59584 3.59853 3.61168 Alpha virt. eigenvalues -- 3.61644 3.63274 3.63847 3.64147 3.65685 Alpha virt. eigenvalues -- 3.67733 3.67972 3.69188 3.70236 3.71141 Alpha virt. eigenvalues -- 3.72122 3.74930 3.75394 3.75934 3.76997 Alpha virt. eigenvalues -- 3.78498 3.80246 3.82357 3.82794 3.84318 Alpha virt. eigenvalues -- 3.84880 3.85277 3.88250 3.89296 3.91259 Alpha virt. eigenvalues -- 3.92577 3.93041 3.93976 3.95693 3.95990 Alpha virt. eigenvalues -- 3.97057 3.99152 4.00234 4.02755 4.05336 Alpha virt. eigenvalues -- 4.10616 4.13307 4.14292 4.16300 4.20021 Alpha virt. eigenvalues -- 4.22522 4.24557 4.30770 4.35804 4.43427 Alpha virt. eigenvalues -- 4.47975 4.54747 4.55246 4.59237 4.60439 Alpha virt. eigenvalues -- 4.67079 4.77337 4.79447 4.82197 4.82820 Alpha virt. eigenvalues -- 4.83732 4.86253 5.02183 5.04050 5.04564 Alpha virt. eigenvalues -- 5.06254 5.07197 5.08478 5.11497 5.15206 Alpha virt. eigenvalues -- 5.18512 5.27302 5.27808 5.28571 5.46547 Alpha virt. eigenvalues -- 5.49734 5.49989 5.51664 5.71650 5.89762 Alpha virt. eigenvalues -- 5.99538 6.31851 6.73457 6.78775 6.81998 Alpha virt. eigenvalues -- 6.87055 6.92572 6.96716 6.98142 7.03350 Alpha virt. eigenvalues -- 7.03369 7.08086 7.16642 7.26682 7.28575 Alpha virt. eigenvalues -- 7.44499 7.51489 23.65252 23.70634 23.94521 Alpha virt. eigenvalues -- 23.98817 23.98895 24.02267 24.04223 24.06134 Alpha virt. eigenvalues -- 24.08204 24.11994 24.12438 24.13762 24.16862 Alpha virt. eigenvalues -- 24.23090 35.56383 35.73523 49.94551 50.03719 Alpha virt. eigenvalues -- 50.04511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860277 0.207185 -0.073447 0.119988 0.044063 -0.016711 2 O 0.207185 8.417505 0.478862 -0.679587 0.022690 -0.043149 3 C -0.073447 0.478862 6.858088 -0.827527 0.834175 -1.492943 4 C 0.119988 -0.679587 -0.827527 11.039199 -1.722680 0.105590 5 C 0.044063 0.022690 0.834175 -1.722680 12.346951 -3.546346 6 C -0.016711 -0.043149 -1.492943 0.105590 -3.546346 11.467842 7 C -0.006799 0.060643 0.149560 -1.523833 -2.115461 -0.159816 8 C -0.217321 0.104987 -0.035232 -0.820386 -0.994702 0.341955 9 H 0.000327 -0.008245 -0.123640 -0.006124 -0.002857 0.028211 10 H 0.000596 -0.000395 -0.000841 -0.014468 0.053822 0.013795 11 N 0.000253 0.001126 0.007379 0.073900 0.424726 0.176004 12 C -0.000630 0.000280 0.050045 0.122446 0.875955 -0.881327 13 C -0.000989 -0.000007 -0.065967 -0.109253 -0.389494 0.713711 14 C -0.001018 -0.000731 -0.170486 0.718348 -0.255738 0.155125 15 C -0.000260 -0.000106 -0.030475 0.189323 -0.016796 -0.071398 16 C 0.000177 0.000210 0.015663 -0.011859 0.121609 -0.116167 17 C 0.001069 0.000092 0.030517 -0.162577 -0.116644 -0.058946 18 C 0.000807 -0.000481 0.118633 -0.474440 -0.015930 -0.289567 19 H 0.000005 0.000038 0.004749 -0.004189 0.047539 -0.049097 20 H 0.000004 0.000002 0.000284 -0.000814 -0.000791 0.001298 21 H 0.000000 -0.000000 0.000016 -0.000013 -0.000306 0.000278 22 H 0.000000 -0.000000 0.000054 0.000192 0.000923 -0.001158 23 N 0.000017 -0.000002 0.010063 -0.081342 -0.003616 0.094669 24 O -0.000000 0.000000 0.000619 0.003481 0.021731 -0.026761 25 O -0.000003 0.000001 -0.001978 0.045084 0.056809 -0.111209 26 H 0.000003 0.000000 0.001057 -0.009347 -0.015561 0.025924 27 H 0.000004 -0.000709 0.007351 -0.053144 0.388745 -0.028817 28 H -0.000869 0.005465 -0.042551 0.435413 -0.086462 0.008448 29 H 0.405243 -0.053399 0.026025 0.011174 0.000743 0.000036 30 H 0.414683 -0.030987 -0.046265 0.007793 -0.005282 0.003190 31 H 0.413806 -0.033915 -0.050620 -0.011153 0.000058 0.000119 7 8 9 10 11 12 1 C -0.006799 -0.217321 0.000327 0.000596 0.000253 -0.000630 2 O 0.060643 0.104987 -0.008245 -0.000395 0.001126 0.000280 3 C 0.149560 -0.035232 -0.123640 -0.000841 0.007379 0.050045 4 C -1.523833 -0.820386 -0.006124 -0.014468 0.073900 0.122446 5 C -2.115461 -0.994702 -0.002857 0.053822 0.424726 0.875955 6 C -0.159816 0.341955 0.028211 0.013795 0.176004 -0.881327 7 C 10.598638 -0.460271 -0.013000 0.400141 -0.617061 -0.572068 8 C -0.460271 7.570064 0.461915 -0.104478 0.016072 -0.081211 9 H -0.013000 0.461915 0.585306 -0.006586 -0.000700 0.000420 10 H 0.400141 -0.104478 -0.006586 0.567152 0.003677 -0.007646 11 N -0.617061 0.016072 -0.000700 0.003677 6.715082 0.354309 12 C -0.572068 -0.081211 0.000420 -0.007646 0.354309 8.226355 13 C -0.122454 0.144548 0.000842 -0.000680 -0.000978 -1.666974 14 C -0.730408 0.173268 0.000209 -0.000130 0.154367 -0.758669 15 C -0.137487 0.020039 0.000010 0.000123 0.030269 0.082257 16 C 0.004376 -0.012935 -0.000023 0.000103 0.016675 0.220741 17 C 0.350201 -0.039990 -0.000299 0.000992 0.002442 -0.574644 18 C 0.902579 -0.216990 -0.000834 0.001742 -0.142529 0.433932 19 H -0.008738 -0.008399 -0.000007 -0.000053 0.008378 0.020247 20 H 0.000721 -0.000173 0.000000 -0.000002 -0.000262 0.005381 21 H 0.000008 -0.000006 0.000000 0.000000 -0.000016 0.001183 22 H -0.000104 -0.000002 -0.000000 -0.000000 0.000128 0.000865 23 N 0.042445 -0.006052 -0.000000 -0.000028 -0.007574 -0.354184 24 O -0.002802 -0.000022 -0.000000 0.000000 0.001680 0.065247 25 O -0.019148 0.000383 -0.000000 0.000006 0.002066 0.361857 26 H 0.019918 -0.004103 -0.000001 -0.000184 -0.102636 0.470456 27 H 0.019679 0.001926 0.000110 -0.000498 -0.003577 0.000883 28 H -0.016225 0.042213 -0.000401 0.000099 0.000046 0.001012 29 H -0.004023 -0.016298 0.000229 -0.000002 0.000001 0.000002 30 H 0.006804 0.025179 -0.001104 0.000027 -0.000021 -0.000078 31 H 0.024553 0.029374 -0.001358 0.000047 0.000004 0.000121 13 14 15 16 17 18 1 C -0.000989 -0.001018 -0.000260 0.000177 0.001069 0.000807 2 O -0.000007 -0.000731 -0.000106 0.000210 0.000092 -0.000481 3 C -0.065967 -0.170486 -0.030475 0.015663 0.030517 0.118633 4 C -0.109253 0.718348 0.189323 -0.011859 -0.162577 -0.474440 5 C -0.389494 -0.255738 -0.016796 0.121609 -0.116644 -0.015930 6 C 0.713711 0.155125 -0.071398 -0.116167 -0.058946 -0.289567 7 C -0.122454 -0.730408 -0.137487 0.004376 0.350201 0.902579 8 C 0.144548 0.173268 0.020039 -0.012935 -0.039990 -0.216990 9 H 0.000842 0.000209 0.000010 -0.000023 -0.000299 -0.000834 10 H -0.000680 -0.000130 0.000123 0.000103 0.000992 0.001742 11 N -0.000978 0.154367 0.030269 0.016675 0.002442 -0.142529 12 C -1.666974 -0.758669 0.082257 0.220741 -0.574644 0.433932 13 C 11.636012 -0.413836 -2.141438 -0.349909 -0.570378 -1.692036 14 C -0.413836 11.657785 0.322856 -1.273090 0.285404 -3.242266 15 C -2.141438 0.322856 7.881410 0.267680 -0.698285 0.297710 16 C -0.349909 -1.273090 0.267680 6.255185 0.373578 0.097005 17 C -0.570378 0.285404 -0.698285 0.373578 6.871070 0.360883 18 C -1.692036 -3.242266 0.297710 0.097005 0.360883 9.374775 19 H -0.039420 -0.029295 0.002592 0.022450 -0.060477 0.435926 20 H 0.016292 -0.001670 0.002043 -0.044490 0.378582 -0.016601 21 H 0.015768 0.005371 -0.038167 0.405528 -0.052009 0.004960 22 H -0.002690 -0.080207 0.439160 -0.020025 0.002910 0.011181 23 N 0.632037 -0.541141 -0.143542 -0.073596 0.069084 0.107649 24 O -0.062318 -0.108113 0.010761 0.162631 -0.003069 -0.092456 25 O -0.416307 -0.004398 0.154885 0.015205 -0.059634 0.062782 26 H 0.036341 -0.159200 -0.031559 0.000464 0.002572 0.056698 27 H 0.036378 -0.003238 -0.005751 0.001626 -0.004367 -0.015610 28 H -0.002170 0.003502 0.000967 0.000066 -0.000948 -0.002166 29 H 0.000005 0.000002 0.000000 0.000000 -0.000001 -0.000008 30 H 0.000211 0.000017 0.000000 -0.000001 -0.000035 -0.000178 31 H -0.000448 -0.000031 0.000004 0.000006 0.000114 0.000351 19 20 21 22 23 24 1 C 0.000005 0.000004 0.000000 0.000000 0.000017 -0.000000 2 O 0.000038 0.000002 -0.000000 -0.000000 -0.000002 0.000000 3 C 0.004749 0.000284 0.000016 0.000054 0.010063 0.000619 4 C -0.004189 -0.000814 -0.000013 0.000192 -0.081342 0.003481 5 C 0.047539 -0.000791 -0.000306 0.000923 -0.003616 0.021731 6 C -0.049097 0.001298 0.000278 -0.001158 0.094669 -0.026761 7 C -0.008738 0.000721 0.000008 -0.000104 0.042445 -0.002802 8 C -0.008399 -0.000173 -0.000006 -0.000002 -0.006052 -0.000022 9 H -0.000007 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000053 -0.000002 0.000000 -0.000000 -0.000028 0.000000 11 N 0.008378 -0.000262 -0.000016 0.000128 -0.007574 0.001680 12 C 0.020247 0.005381 0.001183 0.000865 -0.354184 0.065247 13 C -0.039420 0.016292 0.015768 -0.002690 0.632037 -0.062318 14 C -0.029295 -0.001670 0.005371 -0.080207 -0.541141 -0.108113 15 C 0.002592 0.002043 -0.038167 0.439160 -0.143542 0.010761 16 C 0.022450 -0.044490 0.405528 -0.020025 -0.073596 0.162631 17 C -0.060477 0.378582 -0.052009 0.002910 0.069084 -0.003069 18 C 0.435926 -0.016601 0.004960 0.011181 0.107649 -0.092456 19 H 0.546191 -0.005285 -0.000370 0.000078 0.000593 0.000098 20 H -0.005285 0.570875 -0.005247 -0.000292 0.000353 -0.000003 21 H -0.000370 -0.005247 0.569201 -0.005096 -0.000637 0.000133 22 H 0.000078 -0.000292 -0.005096 0.516643 -0.009745 0.008276 23 N 0.000593 0.000353 -0.000637 -0.009745 6.818986 0.330771 24 O 0.000098 -0.000003 0.000133 0.008276 0.330771 7.841016 25 O -0.000063 -0.000001 0.000047 -0.000574 0.170856 -0.040698 26 H 0.000829 0.000028 -0.000003 0.000037 0.017248 0.000184 27 H 0.000014 0.000004 0.000001 0.000006 -0.001321 0.000023 28 H -0.000008 -0.000001 0.000000 -0.000000 -0.000040 0.000001 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000003 0.000003 0.000004 -0.000869 0.405243 0.414683 2 O 0.000001 0.000000 -0.000709 0.005465 -0.053399 -0.030987 3 C -0.001978 0.001057 0.007351 -0.042551 0.026025 -0.046265 4 C 0.045084 -0.009347 -0.053144 0.435413 0.011174 0.007793 5 C 0.056809 -0.015561 0.388745 -0.086462 0.000743 -0.005282 6 C -0.111209 0.025924 -0.028817 0.008448 0.000036 0.003190 7 C -0.019148 0.019918 0.019679 -0.016225 -0.004023 0.006804 8 C 0.000383 -0.004103 0.001926 0.042213 -0.016298 0.025179 9 H -0.000000 -0.000001 0.000110 -0.000401 0.000229 -0.001104 10 H 0.000006 -0.000184 -0.000498 0.000099 -0.000002 0.000027 11 N 0.002066 -0.102636 -0.003577 0.000046 0.000001 -0.000021 12 C 0.361857 0.470456 0.000883 0.001012 0.000002 -0.000078 13 C -0.416307 0.036341 0.036378 -0.002170 0.000005 0.000211 14 C -0.004398 -0.159200 -0.003238 0.003502 0.000002 0.000017 15 C 0.154885 -0.031559 -0.005751 0.000967 0.000000 0.000000 16 C 0.015205 0.000464 0.001626 0.000066 0.000000 -0.000001 17 C -0.059634 0.002572 -0.004367 -0.000948 -0.000001 -0.000035 18 C 0.062782 0.056698 -0.015610 -0.002166 -0.000008 -0.000178 19 H -0.000063 0.000829 0.000014 -0.000008 0.000000 0.000000 20 H -0.000001 0.000028 0.000004 -0.000001 -0.000000 0.000000 21 H 0.000047 -0.000003 0.000001 0.000000 0.000000 -0.000000 22 H -0.000574 0.000037 0.000006 -0.000000 -0.000000 -0.000000 23 N 0.170856 0.017248 -0.001321 -0.000040 0.000000 0.000000 24 O -0.040698 0.000184 0.000023 0.000001 0.000000 -0.000000 25 O 7.952770 -0.014455 0.003027 -0.000001 0.000000 -0.000000 26 H -0.014455 0.574926 -0.000373 -0.000003 -0.000000 -0.000000 27 H 0.003027 -0.000373 0.562894 -0.006366 -0.000000 -0.000003 28 H -0.000001 -0.000003 -0.006366 0.568662 -0.000073 0.000118 29 H 0.000000 -0.000000 -0.000000 -0.000073 0.549621 -0.027832 30 H -0.000000 -0.000000 -0.000003 0.000118 -0.027832 0.570717 31 H 0.000000 0.000000 -0.000000 0.000095 -0.028447 -0.051402 31 1 C 0.413806 2 O -0.033915 3 C -0.050620 4 C -0.011153 5 C 0.000058 6 C 0.000119 7 C 0.024553 8 C 0.029374 9 H -0.001358 10 H 0.000047 11 N 0.000004 12 C 0.000121 13 C -0.000448 14 C -0.000031 15 C 0.000004 16 C 0.000006 17 C 0.000114 18 C 0.000351 19 H -0.000002 20 H -0.000000 21 H 0.000000 22 H 0.000000 23 N -0.000000 24 O 0.000000 25 O 0.000000 26 H 0.000000 27 H -0.000000 28 H 0.000095 29 H -0.028447 30 H -0.051402 31 H 0.578080 Mulliken charges: 1 1 C -0.150457 2 O -0.447372 3 C 0.368832 4 C -0.359190 5 C 0.048128 6 C -0.242780 7 C -0.070571 8 C 0.086650 9 H 0.087600 10 H 0.093669 11 N -0.113230 12 C -0.396562 13 C 0.815602 14 C 0.297411 15 C -0.386826 16 C -0.078883 17 C -0.327205 18 C -0.065523 19 H 0.115677 20 H 0.099766 21 H 0.099377 22 H 0.139440 23 N -0.071951 24 O -0.110410 25 O -0.157309 26 H 0.130740 27 H 0.101106 28 H 0.092176 29 H 0.137003 30 H 0.134450 31 H 0.130644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251639 2 O -0.447372 3 C 0.368832 4 C -0.267014 5 C 0.149235 6 C -0.242780 7 C 0.023098 8 C 0.174249 11 N -0.113230 12 C -0.265822 13 C 0.815602 14 C 0.297411 15 C -0.247386 16 C 0.020495 17 C -0.227439 18 C 0.050154 23 N -0.071951 24 O -0.110410 25 O -0.157309 Electronic spatial extent (au): = 6011.4028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7174 Y= 5.0209 Z= -1.9577 Tot= 6.0355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.3933 YY= -111.5660 ZZ= -109.6889 XY= -8.2616 XZ= 0.7387 YZ= 0.4967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1561 YY= -3.0166 ZZ= -1.1395 XY= -8.2616 XZ= 0.7387 YZ= 0.4967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 162.3504 YYY= 42.1152 ZZZ= 13.0556 XYY= -14.0415 XXY= 47.2179 XXZ= -33.8053 XZZ= 1.6471 YZZ= 0.3814 YYZ= -1.0514 XYZ= -15.4579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5630.8948 YYYY= -1196.3252 ZZZZ= -700.4037 XXXY= -3.9697 XXXZ= 49.7187 YYYX= -20.6838 YYYZ= -23.3400 ZZZX= -26.5304 ZZZY= 0.0962 XXYY= -1197.6568 XXZZ= -1160.4809 YYZZ= -336.1992 XXYZ= 80.0234 YYXZ= 6.6277 ZZXY= 11.9207 N-N= 1.335017332913D+03 E-N=-4.713027055291D+03 KE= 8.726108144868D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\11- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C14H12O3N2 cis imine p-a o-n C1\\0,1\C,-0.1266816749,0.2001187526,0.1644443121\O,0.0134195674,0 .5250054372,1.5392727572\C,1.2225196355,0.3103449315,2.1357679369\C,1. 3151166527,0.6816179934,3.4798315891\C,2.4932780257,0.4937875128,4.179 4959164\C,3.61878015,-0.0604171112,3.5520674138\C,3.5309549864,-0.3822 0326,2.1981742358\C,2.3406405263,-0.2243461721,1.4949727249\H,2.306005 0396,-0.5016292212,0.4507517958\H,4.4097948993,-0.7664788658,1.6947744 603\N,4.8634802329,-0.1993146293,4.1967306898\C,5.0079415927,-0.719639 3774,5.3454314462\C,4.0127327926,-1.4993064295,6.1444652558\C,3.818847 5453,-1.3497639182,7.5240290105\C,2.9868909423,-2.1891519014,8.2567360 679\C,2.3135518004,-3.2119890587,7.6094523982\C,2.4885162,-3.391238223 1,6.2397905818\C,3.3280110944,-2.5500941388,5.5240640092\H,3.470699758 1,-2.7060482784,4.463215085\H,1.971823881,-4.1931402574,5.7266757431\H ,1.6569907117,-3.8649669052,8.1702060949\H,2.8767625388,-2.0199442864, 9.3180801726\N,4.4755889365,-0.2521679877,8.2567477056\O,4.5046441706, -0.3165552876,9.4794862736\O,4.9479170513,0.6695643821,7.5986029493\H, 6.006993557,-0.6705689769,5.7760085653\H,2.5583944559,0.8074144405,5.2 138734756\H,0.4498467532,1.1248168553,3.957018508\H,-1.1516501577,0.45 25283996,-0.0987359004\H,0.5606816027,0.7838433835,-0.455502422\H,0.04 01379356,-0.8669801473,-0.0129357726\\Version=ES64L-G16RevC.01\State=1 -A\HF=-876.0188415\RMSD=3.031e-09\RMSF=5.840e-06\Dipole=-1.271667,-1.7 355202,-1.0046031\Quadrupole=-3.557277,0.0973282,3.4599488,-2.1779084, -1.7266108,-5.0766298\PG=C01 [X(C14H12N2O3)]\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 11 hours 3 minutes 15.1 seconds. Elapsed time: 0 days 0 hours 41 minutes 41.6 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 22:11:57 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" ------------------------------- C14H12O3N2 cis imine p-a o-n C1 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1266816749,0.2001187526,0.1644443121 O,0,0.0134195674,0.5250054372,1.5392727572 C,0,1.2225196355,0.3103449315,2.1357679369 C,0,1.3151166527,0.6816179934,3.4798315891 C,0,2.4932780257,0.4937875128,4.1794959164 C,0,3.61878015,-0.0604171112,3.5520674138 C,0,3.5309549864,-0.38220326,2.1981742358 C,0,2.3406405263,-0.2243461721,1.4949727249 H,0,2.3060050396,-0.5016292212,0.4507517958 H,0,4.4097948993,-0.7664788658,1.6947744603 N,0,4.8634802329,-0.1993146293,4.1967306898 C,0,5.0079415927,-0.7196393774,5.3454314462 C,0,4.0127327926,-1.4993064295,6.1444652558 C,0,3.8188475453,-1.3497639182,7.5240290105 C,0,2.9868909423,-2.1891519014,8.2567360679 C,0,2.3135518004,-3.2119890587,7.6094523982 C,0,2.4885162,-3.3912382231,6.2397905818 C,0,3.3280110944,-2.5500941388,5.5240640092 H,0,3.4706997581,-2.7060482784,4.463215085 H,0,1.971823881,-4.1931402574,5.7266757431 H,0,1.6569907117,-3.8649669052,8.1702060949 H,0,2.8767625388,-2.0199442864,9.3180801726 N,0,4.4755889365,-0.2521679877,8.2567477056 O,0,4.5046441706,-0.3165552876,9.4794862736 O,0,4.9479170513,0.6695643821,7.5986029493 H,0,6.006993557,-0.6705689769,5.7760085653 H,0,2.5583944559,0.8074144405,5.2138734756 H,0,0.4498467532,1.1248168553,3.957018508 H,0,-1.1516501577,0.4525283996,-0.0987359004 H,0,0.5606816027,0.7838433835,-0.455502422 H,0,0.0401379356,-0.8669801473,-0.0129357726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3652 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3952 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(4,28) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,27) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4086 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3915 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2693 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4956 calculate D2E/DX2 analytically ! ! R19 R(12,26) 1.089 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4011 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.3992 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3905 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.4741 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.3851 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0804 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3924 calculate D2E/DX2 analytically ! ! R27 R(16,21) 1.0825 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.3873 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0832 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.0817 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.2248 calculate D2E/DX2 analytically ! ! R32 R(23,25) 1.2271 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 105.9122 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 111.3814 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 111.4091 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 109.3279 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 109.3046 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 109.4208 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3305 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.9213 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.7036 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.369 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4581 calculate D2E/DX2 analytically ! ! A12 A(3,4,28) 118.6576 calculate D2E/DX2 analytically ! ! A13 A(5,4,28) 120.8826 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.7228 calculate D2E/DX2 analytically ! ! A15 A(4,5,27) 119.6783 calculate D2E/DX2 analytically ! ! A16 A(6,5,27) 119.5686 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.3564 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 122.9063 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 118.5076 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.2239 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.8151 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.9602 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.7949 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.0834 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.11 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 123.7224 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 128.4234 calculate D2E/DX2 analytically ! ! A28 A(11,12,26) 116.3442 calculate D2E/DX2 analytically ! ! A29 A(13,12,26) 115.0065 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 124.2276 calculate D2E/DX2 analytically ! ! A31 A(12,13,18) 118.7007 calculate D2E/DX2 analytically ! ! A32 A(14,13,18) 116.6792 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 122.492 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 120.4802 calculate D2E/DX2 analytically ! ! A35 A(15,14,23) 117.0079 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 119.3648 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 118.9528 calculate D2E/DX2 analytically ! ! A38 A(16,15,22) 121.6805 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.5819 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 119.8803 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 120.5378 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 120.3638 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 120.0889 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 119.5467 calculate D2E/DX2 analytically ! ! A45 A(13,18,17) 121.5139 calculate D2E/DX2 analytically ! ! A46 A(13,18,19) 118.591 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 119.893 calculate D2E/DX2 analytically ! ! A48 A(14,23,24) 117.883 calculate D2E/DX2 analytically ! ! A49 A(14,23,25) 117.6574 calculate D2E/DX2 analytically ! ! A50 A(24,23,25) 124.4574 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) -179.7219 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,3) -60.9569 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) 61.5262 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 178.3159 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -0.7754 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.3832 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,28) -1.0822 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -1.4741 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,28) 178.0605 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.0926 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.3507 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0305 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -178.7115 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.5755 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,27) 178.5661 calculate D2E/DX2 analytically ! ! D16 D(28,4,5,6) -178.9486 calculate D2E/DX2 analytically ! ! D17 D(28,4,5,27) -0.958 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.7396 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 176.144 calculate D2E/DX2 analytically ! ! D20 D(27,5,6,7) -176.2531 calculate D2E/DX2 analytically ! ! D21 D(27,5,6,11) -1.8487 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -3.2093 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 177.1204 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -177.8641 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 2.4657 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 49.5413 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) -136.0623 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,3) 2.3496 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -178.8836 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,3) -177.9839 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) 0.7829 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,13) 12.1136 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,26) -173.6664 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) -138.0821 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,18) 49.3613 calculate D2E/DX2 analytically ! ! D36 D(26,12,13,14) 47.6332 calculate D2E/DX2 analytically ! ! D37 D(26,12,13,18) -124.9235 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) -172.9916 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,23) 8.6817 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,15) -0.2976 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,23) -178.6243 calculate D2E/DX2 analytically ! ! D42 D(12,13,18,17) 173.7854 calculate D2E/DX2 analytically ! ! D43 D(12,13,18,19) -5.6818 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,17) 0.6701 calculate D2E/DX2 analytically ! ! D45 D(14,13,18,19) -178.7971 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) -0.3098 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,22) -179.816 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,16) 178.0716 calculate D2E/DX2 analytically ! ! D49 D(23,14,15,22) -1.4346 calculate D2E/DX2 analytically ! ! D50 D(13,14,23,24) -165.3119 calculate D2E/DX2 analytically ! ! D51 D(13,14,23,25) 15.2017 calculate D2E/DX2 analytically ! ! D52 D(15,14,23,24) 16.2722 calculate D2E/DX2 analytically ! ! D53 D(15,14,23,25) -163.2142 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) 0.5568 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,21) -179.4638 calculate D2E/DX2 analytically ! ! D56 D(22,15,16,17) -179.951 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,21) 0.0284 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) -0.1939 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,20) 179.5369 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,18) 179.8268 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,20) -0.4424 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,13) -0.4401 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,19) 179.0203 calculate D2E/DX2 analytically ! ! D64 D(20,17,18,13) 179.8276 calculate D2E/DX2 analytically ! ! D65 D(20,17,18,19) -0.712 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 -0.126682 0.200119 0.164444 2 8 0 0.013420 0.525005 1.539273 3 6 0 1.222520 0.310345 2.135768 4 6 0 1.315117 0.681618 3.479832 5 6 0 2.493278 0.493788 4.179496 6 6 0 3.618780 -0.060417 3.552067 7 6 0 3.530955 -0.382203 2.198174 8 6 0 2.340641 -0.224346 1.494973 9 1 0 2.306005 -0.501629 0.450752 10 1 0 4.409795 -0.766479 1.694774 11 7 0 4.863480 -0.199315 4.196731 12 6 0 5.007942 -0.719639 5.345431 13 6 0 4.012733 -1.499306 6.144465 14 6 0 3.818848 -1.349764 7.524029 15 6 0 2.986891 -2.189152 8.256736 16 6 0 2.313552 -3.211989 7.609452 17 6 0 2.488516 -3.391238 6.239791 18 6 0 3.328011 -2.550094 5.524064 19 1 0 3.470700 -2.706048 4.463215 20 1 0 1.971824 -4.193140 5.726676 21 1 0 1.656991 -3.864967 8.170206 22 1 0 2.876763 -2.019944 9.318080 23 7 0 4.475589 -0.252168 8.256748 24 8 0 4.504644 -0.316555 9.479486 25 8 0 4.947917 0.669564 7.598603 26 1 0 6.006994 -0.670569 5.776009 27 1 0 2.558394 0.807414 5.213873 28 1 0 0.449847 1.124817 3.957019 29 1 0 -1.151650 0.452528 -0.098736 30 1 0 0.560682 0.783843 -0.455502 31 1 0 0.040138 -0.866980 -0.012936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419624 0.000000 3 C 2.391362 1.365214 0.000000 4 C 3.647248 2.341946 1.397471 0.000000 5 C 4.803235 3.622354 2.413566 1.383067 0.000000 6 C 5.056911 4.170454 2.808101 2.421301 1.402699 7 C 4.225336 3.691915 2.410890 2.772057 2.402034 8 C 2.835164 2.445291 1.395245 2.410837 2.783106 9 H 2.548016 2.737664 2.161602 3.399597 3.863866 10 H 4.884244 4.584782 3.393044 3.854925 3.381590 11 N 6.428110 5.577617 4.214726 3.725704 2.469523 12 C 7.352070 6.401659 5.068750 4.368174 3.025780 13 C 7.468832 6.426519 5.208626 4.374224 3.184693 14 C 8.493105 7.335758 6.207273 5.172109 4.042489 15 C 8.993783 7.831507 6.843007 5.818502 4.905681 16 C 8.545488 7.490181 6.599880 5.762883 5.052691 17 C 7.526416 6.599844 5.669874 5.057904 4.397529 18 C 6.944357 6.026717 4.908743 4.321411 3.430723 19 H 6.313984 5.562547 4.423794 4.133989 3.357797 20 H 7.392081 6.605346 5.808395 5.407665 4.963161 21 H 9.154159 8.120496 7.350948 6.541248 5.968575 22 H 9.886274 8.670948 7.729966 6.619843 5.733320 23 N 9.320452 8.101816 6.954515 5.803401 4.594561 24 O 10.415668 9.161131 8.068181 6.867699 5.726443 25 O 9.013248 7.815731 6.621948 5.491963 4.212653 26 H 8.358811 7.436549 6.091366 5.395790 4.031225 27 H 5.751102 4.478766 3.392105 2.137397 1.082838 28 H 3.946020 2.528979 2.139472 1.082970 2.150187 29 H 1.087904 2.011396 3.263419 4.352421 5.620540 30 H 1.094320 2.084615 2.716047 4.008301 5.030136 31 H 1.094528 2.085111 2.720487 4.027797 5.044410 6 7 8 9 10 6 C 0.000000 7 C 1.394377 0.000000 8 C 2.427376 1.391496 0.000000 9 H 3.396499 2.137347 1.080964 0.000000 10 H 2.138636 1.083254 2.148308 2.458388 0.000000 11 N 1.408603 2.409004 3.696599 4.545815 2.605243 12 C 2.362308 3.492933 4.710185 5.595166 3.699631 13 C 2.991008 4.129557 5.102862 6.027160 4.527079 14 C 4.180780 5.420681 6.308818 7.282807 5.888094 15 C 5.202375 6.345647 7.071036 8.015281 6.863526 16 C 5.300792 6.226692 6.805410 7.654613 6.734847 17 C 4.426706 5.145448 5.706520 6.472721 5.589083 18 C 3.189327 3.975233 4.755794 5.565896 4.360619 19 H 2.802050 3.245658 4.030675 4.723964 3.508289 20 H 4.951847 5.422587 5.813318 6.447814 5.825971 21 H 6.296858 7.162859 7.634149 8.445308 7.688288 22 H 6.134920 7.335068 8.044415 9.014464 7.876303 23 N 4.785907 6.133152 7.090866 8.105732 6.582426 24 O 5.998721 7.346420 8.273081 9.294424 7.798280 25 O 4.321334 5.681428 6.697109 7.709940 6.099753 26 H 3.319904 4.360599 5.654072 6.487235 4.383687 27 H 2.153868 3.384598 3.865510 4.946173 4.276550 28 H 3.407478 3.854591 3.384821 4.287722 4.937199 29 H 6.028970 5.281985 3.897969 3.628737 5.969282 30 H 5.111297 4.150203 2.826491 2.349445 4.673635 31 H 5.115317 4.160507 2.824726 2.341504 4.692577 11 12 13 14 15 11 N 0.000000 12 C 1.269299 0.000000 13 C 2.491469 1.495586 0.000000 14 C 3.672289 2.560720 1.401125 0.000000 15 C 4.895374 3.836640 2.447433 1.390534 0.000000 16 C 5.217759 4.312463 2.822532 2.396058 1.385120 17 C 4.472463 3.779527 2.431405 2.754391 2.400304 18 C 3.105744 2.490912 1.399248 2.383605 2.777434 19 H 2.880029 2.662187 2.139305 3.365902 3.859022 20 H 5.162659 4.629100 3.405378 3.837547 3.383421 21 H 6.285466 5.394563 3.905060 3.378967 2.141139 22 H 5.787051 4.691978 3.410766 2.134311 1.080375 23 N 4.078847 2.996280 2.496263 1.474077 2.442975 24 O 5.296227 4.184040 3.572568 2.315524 2.702834 25 O 3.512096 2.647692 2.773641 2.314745 3.528600 26 H 2.005947 1.088995 2.190809 2.881816 4.192985 27 H 2.713209 2.889547 2.881330 3.402790 4.292089 28 H 4.614211 5.109397 4.936102 5.495205 5.992208 29 H 7.420089 8.303825 8.334151 9.276888 9.691228 30 H 6.412796 7.462534 7.790315 8.879237 9.519889 31 H 6.436746 7.308412 7.354926 8.444973 8.878004 16 17 18 19 20 16 C 0.000000 17 C 1.392378 0.000000 18 C 2.411654 1.387278 0.000000 19 H 3.390247 2.142520 1.081703 0.000000 20 H 2.150415 1.083192 2.140069 2.460570 0.000000 21 H 1.082542 2.154613 3.394594 4.286539 2.485490 22 H 2.158144 3.392204 3.857362 4.938949 4.294168 23 N 3.722088 4.227332 3.750328 4.628414 5.310496 24 O 4.084293 4.900416 4.692390 5.651698 5.960426 25 O 4.691104 4.938131 4.158607 4.838139 6.000595 26 H 4.843743 4.471780 3.282231 3.507048 5.356635 27 H 4.685547 4.322739 3.458525 3.706779 5.060887 28 H 5.968380 5.455454 4.923864 4.904826 5.807647 29 H 9.211541 8.258467 7.790955 7.221781 8.079217 30 H 9.169663 8.122487 7.384339 6.696367 8.061080 31 H 8.292664 7.173773 6.655926 5.931851 6.909261 21 22 23 24 25 21 H 0.000000 22 H 2.491900 0.000000 23 N 4.583045 2.609158 0.000000 24 O 4.734403 2.361691 1.224777 0.000000 25 O 5.631954 3.805225 1.227126 2.169480 0.000000 26 H 5.904141 4.915835 2.945221 4.012247 2.497889 27 H 5.602105 4.993979 3.749324 4.821478 3.378721 28 H 6.641241 6.672363 6.048996 7.001185 5.805259 29 H 9.741901 10.536492 10.098343 11.150224 9.823485 30 H 9.859826 10.428249 9.607451 10.745684 9.172214 31 H 8.863743 9.820571 9.404195 10.504326 9.186010 26 27 28 29 30 26 H 0.000000 27 H 3.793846 0.000000 28 H 6.116700 2.475157 0.000000 29 H 9.328459 6.489545 4.412019 0.000000 30 H 8.402937 6.011093 4.427063 1.780206 0.000000 31 H 8.315878 6.038605 4.460454 1.780119 1.786631 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 5.692659 0.751032 0.488732 2 8 0 4.468812 0.613959 1.194949 3 6 0 3.409371 0.042942 0.550487 4 6 0 2.241123 -0.100358 1.303871 5 6 0 1.106890 -0.655633 0.739902 6 6 0 1.110699 -1.095582 -0.592012 7 6 0 2.295506 -0.992895 -1.320005 8 6 0 3.431911 -0.408142 -0.769636 9 1 0 4.326807 -0.329966 -1.370912 10 1 0 2.320015 -1.373611 -2.333856 11 7 0 0.008683 -1.738865 -1.188593 12 6 0 -1.179438 -1.295336 -1.135951 13 6 0 -1.649489 0.052451 -0.689524 14 6 0 -2.778316 0.267787 0.112058 15 6 0 -3.265883 1.540188 0.389290 16 6 0 -2.616766 2.645541 -0.135494 17 6 0 -1.495045 2.465921 -0.940601 18 6 0 -1.025356 1.189573 -1.214221 19 1 0 -0.162756 1.058103 -1.853533 20 1 0 -0.985561 3.324204 -1.361411 21 1 0 -2.984041 3.640352 0.082121 22 1 0 -4.139353 1.640233 1.017185 23 7 0 -3.482715 -0.868836 0.732391 24 8 0 -4.601979 -0.669398 1.187969 25 8 0 -2.902093 -1.949405 0.765344 26 1 0 -1.954823 -1.940776 -1.545945 27 1 0 0.215723 -0.782104 1.341870 28 1 0 2.246172 0.224666 2.336904 29 1 0 6.387356 1.217927 1.183672 30 1 0 6.087112 -0.222356 0.181389 31 1 0 5.576459 1.391036 -0.391543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737113 0.1965884 0.1821221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1335.0173329129 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.15D-06 NBF= 585 NBsUse= 583 1.00D-06 EigRej= 8.64D-07 NBFU= 583 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384978/Gau-71331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -876.018841501 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 583 NBasis= 585 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 583 NOA= 67 NOB= 67 NVA= 516 NVB= 516 **** Warning!!: The largest alpha MO coefficient is 0.15486106D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.60D-14 1.04D-09 XBig12= 3.69D+02 6.85D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.60D-14 1.04D-09 XBig12= 1.28D+02 4.72D+00. 93 vectors produced by pass 2 Test12= 3.60D-14 1.04D-09 XBig12= 1.46D+00 1.23D-01. 93 vectors produced by pass 3 Test12= 3.60D-14 1.04D-09 XBig12= 8.99D-03 7.45D-03. 93 vectors produced by pass 4 Test12= 3.60D-14 1.04D-09 XBig12= 2.95D-05 4.41D-04. 91 vectors produced by pass 5 Test12= 3.60D-14 1.04D-09 XBig12= 5.53D-08 2.02D-05. 49 vectors produced by pass 6 Test12= 3.60D-14 1.04D-09 XBig12= 7.50D-11 5.21D-07. 3 vectors produced by pass 7 Test12= 3.60D-14 1.04D-09 XBig12= 1.08D-13 2.79D-08. 1 vectors produced by pass 8 Test12= 3.60D-14 1.04D-09 XBig12= 1.61D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 609 with 96 vectors. Isotropic polarizability for W= 0.000000 204.74 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17184 -19.17065 -19.16216 -14.56576 -14.32388 Alpha occ. eigenvalues -- -10.25514 -10.23899 -10.23640 -10.23098 -10.22937 Alpha occ. eigenvalues -- -10.21423 -10.21186 -10.20993 -10.20984 -10.20844 Alpha occ. eigenvalues -- -10.18098 -10.18064 -10.17966 -10.17652 -1.24697 Alpha occ. eigenvalues -- -1.07605 -1.07361 -0.95146 -0.90847 -0.85862 Alpha occ. eigenvalues -- -0.82543 -0.79862 -0.76771 -0.75751 -0.72523 Alpha occ. eigenvalues -- -0.71021 -0.66648 -0.63044 -0.62513 -0.61717 Alpha occ. eigenvalues -- -0.59003 -0.56718 -0.55306 -0.54555 -0.53328 Alpha occ. eigenvalues -- -0.53007 -0.50685 -0.49813 -0.49610 -0.47945 Alpha occ. eigenvalues -- -0.47130 -0.46328 -0.45735 -0.43511 -0.42932 Alpha occ. eigenvalues -- -0.41769 -0.40854 -0.40634 -0.39447 -0.39264 Alpha occ. eigenvalues -- -0.37622 -0.35746 -0.34063 -0.33794 -0.33131 Alpha occ. eigenvalues -- -0.32276 -0.31050 -0.29624 -0.28957 -0.28030 Alpha occ. eigenvalues -- -0.26492 -0.21517 Alpha virt. eigenvalues -- -0.10994 -0.06506 -0.03521 -0.02309 -0.01400 Alpha virt. eigenvalues -- -0.00887 -0.00023 0.01049 0.01491 0.01672 Alpha virt. eigenvalues -- 0.02059 0.02773 0.03336 0.03893 0.04432 Alpha virt. eigenvalues -- 0.04571 0.04837 0.05642 0.06041 0.06406 Alpha virt. eigenvalues -- 0.07155 0.07757 0.08377 0.09073 0.09425 Alpha virt. eigenvalues -- 0.09733 0.10229 0.10592 0.10996 0.11170 Alpha virt. eigenvalues -- 0.11536 0.12243 0.12388 0.12523 0.13250 Alpha virt. eigenvalues -- 0.13561 0.13886 0.14387 0.14771 0.14967 Alpha virt. eigenvalues -- 0.15223 0.15752 0.16400 0.16447 0.16624 Alpha virt. eigenvalues -- 0.16654 0.17254 0.17581 0.17712 0.18214 Alpha virt. eigenvalues -- 0.18545 0.18960 0.19305 0.19728 0.19943 Alpha virt. eigenvalues -- 0.20306 0.20547 0.20705 0.21217 0.21402 Alpha virt. eigenvalues -- 0.21743 0.22014 0.22203 0.22394 0.22619 Alpha virt. eigenvalues -- 0.23159 0.23793 0.24397 0.24465 0.24938 Alpha virt. eigenvalues -- 0.25171 0.25291 0.25797 0.26206 0.26322 Alpha virt. eigenvalues -- 0.26940 0.27427 0.27720 0.28188 0.28438 Alpha virt. eigenvalues -- 0.28656 0.28863 0.29476 0.29755 0.30289 Alpha virt. eigenvalues -- 0.30431 0.30736 0.31285 0.31735 0.31761 Alpha virt. eigenvalues -- 0.32930 0.33182 0.33671 0.34522 0.34695 Alpha virt. eigenvalues -- 0.34889 0.35516 0.35829 0.37033 0.37436 Alpha virt. eigenvalues -- 0.37995 0.38671 0.39597 0.40802 0.41424 Alpha virt. eigenvalues -- 0.42051 0.42938 0.43490 0.44800 0.45659 Alpha virt. eigenvalues -- 0.45727 0.46949 0.48307 0.48999 0.49164 Alpha virt. eigenvalues -- 0.49823 0.50074 0.50996 0.51683 0.52556 Alpha virt. eigenvalues -- 0.52715 0.52783 0.53536 0.54442 0.54821 Alpha virt. eigenvalues -- 0.55758 0.56080 0.56741 0.57756 0.58085 Alpha virt. eigenvalues -- 0.58175 0.58697 0.59478 0.60039 0.60377 Alpha virt. eigenvalues -- 0.60702 0.61101 0.61556 0.62211 0.62775 Alpha virt. eigenvalues -- 0.63490 0.64182 0.64465 0.64831 0.65489 Alpha virt. eigenvalues -- 0.66035 0.66610 0.67426 0.68279 0.68620 Alpha virt. eigenvalues -- 0.68889 0.69826 0.70371 0.70862 0.71712 Alpha virt. eigenvalues -- 0.72120 0.72726 0.73055 0.73821 0.74365 Alpha virt. eigenvalues -- 0.74680 0.75535 0.75913 0.76278 0.77440 Alpha virt. eigenvalues -- 0.78237 0.78429 0.78783 0.79110 0.79510 Alpha virt. eigenvalues -- 0.80420 0.80968 0.81330 0.82020 0.82629 Alpha virt. eigenvalues -- 0.83190 0.83970 0.84751 0.84923 0.85767 Alpha virt. eigenvalues -- 0.85975 0.87169 0.87583 0.88755 0.88935 Alpha virt. eigenvalues -- 0.90048 0.90829 0.91138 0.92111 0.93079 Alpha virt. eigenvalues -- 0.94450 0.95467 0.96540 0.97346 0.97843 Alpha virt. eigenvalues -- 0.98230 0.98794 1.01032 1.01468 1.02762 Alpha virt. eigenvalues -- 1.04176 1.04600 1.06205 1.07094 1.07339 Alpha virt. eigenvalues -- 1.08306 1.09042 1.10657 1.11919 1.12861 Alpha virt. eigenvalues -- 1.13576 1.13836 1.14572 1.15866 1.16801 Alpha virt. eigenvalues -- 1.17249 1.17821 1.18165 1.19195 1.20349 Alpha virt. eigenvalues -- 1.21802 1.21978 1.22423 1.22957 1.24185 Alpha virt. eigenvalues -- 1.24538 1.25910 1.26538 1.28042 1.28876 Alpha virt. eigenvalues -- 1.29161 1.30000 1.31010 1.31765 1.32902 Alpha virt. eigenvalues -- 1.33689 1.34418 1.34568 1.35905 1.36108 Alpha virt. eigenvalues -- 1.36489 1.37412 1.38077 1.38996 1.40085 Alpha virt. eigenvalues -- 1.41026 1.42637 1.43089 1.43438 1.45730 Alpha virt. eigenvalues -- 1.47195 1.48186 1.49577 1.51211 1.51812 Alpha virt. eigenvalues -- 1.53490 1.54448 1.55579 1.55990 1.56497 Alpha virt. eigenvalues -- 1.57497 1.59205 1.60990 1.61377 1.63011 Alpha virt. eigenvalues -- 1.65097 1.65862 1.66105 1.67016 1.68098 Alpha virt. eigenvalues -- 1.68965 1.70378 1.71248 1.71782 1.73237 Alpha virt. eigenvalues -- 1.75517 1.76239 1.76640 1.79424 1.79949 Alpha virt. eigenvalues -- 1.82204 1.83220 1.85236 1.85757 1.87559 Alpha virt. eigenvalues -- 1.89172 1.90808 1.91508 1.93137 1.95080 Alpha virt. eigenvalues -- 1.96288 1.96542 1.99803 2.00013 2.02366 Alpha virt. eigenvalues -- 2.04243 2.07782 2.08862 2.11144 2.14771 Alpha virt. eigenvalues -- 2.16137 2.16340 2.18907 2.20472 2.23447 Alpha virt. eigenvalues -- 2.24663 2.26144 2.27777 2.28388 2.30033 Alpha virt. eigenvalues -- 2.33067 2.34934 2.36743 2.38885 2.39742 Alpha virt. eigenvalues -- 2.44886 2.46121 2.48919 2.50894 2.53255 Alpha virt. eigenvalues -- 2.58426 2.58806 2.60175 2.62388 2.63312 Alpha virt. eigenvalues -- 2.63628 2.63926 2.64384 2.66146 2.67169 Alpha virt. eigenvalues -- 2.68031 2.70400 2.70672 2.74223 2.75863 Alpha virt. eigenvalues -- 2.76623 2.77818 2.78123 2.79673 2.81054 Alpha virt. eigenvalues -- 2.82235 2.83240 2.84326 2.85104 2.86332 Alpha virt. eigenvalues -- 2.89326 2.90308 2.91711 2.92822 2.93417 Alpha virt. eigenvalues -- 2.96059 2.97636 3.01207 3.02393 3.04578 Alpha virt. eigenvalues -- 3.05511 3.06687 3.09760 3.10782 3.11476 Alpha virt. eigenvalues -- 3.11998 3.13464 3.14500 3.15505 3.16690 Alpha virt. eigenvalues -- 3.17661 3.19239 3.20530 3.21336 3.24506 Alpha virt. eigenvalues -- 3.24827 3.27146 3.28112 3.28763 3.29646 Alpha virt. eigenvalues -- 3.31294 3.31703 3.32293 3.32946 3.34513 Alpha virt. eigenvalues -- 3.35434 3.37417 3.38915 3.39034 3.40162 Alpha virt. eigenvalues -- 3.40516 3.42383 3.43438 3.44324 3.45299 Alpha virt. eigenvalues -- 3.46280 3.47841 3.49451 3.50673 3.51322 Alpha virt. eigenvalues -- 3.52195 3.52727 3.53939 3.55411 3.56641 Alpha virt. eigenvalues -- 3.57488 3.58372 3.59584 3.59853 3.61168 Alpha virt. eigenvalues -- 3.61644 3.63274 3.63847 3.64147 3.65685 Alpha virt. eigenvalues -- 3.67733 3.67972 3.69188 3.70236 3.71141 Alpha virt. eigenvalues -- 3.72122 3.74930 3.75394 3.75934 3.76997 Alpha virt. eigenvalues -- 3.78498 3.80246 3.82357 3.82794 3.84318 Alpha virt. eigenvalues -- 3.84880 3.85277 3.88250 3.89296 3.91259 Alpha virt. eigenvalues -- 3.92577 3.93041 3.93976 3.95693 3.95990 Alpha virt. eigenvalues -- 3.97057 3.99152 4.00234 4.02755 4.05336 Alpha virt. eigenvalues -- 4.10616 4.13307 4.14292 4.16300 4.20021 Alpha virt. eigenvalues -- 4.22522 4.24557 4.30770 4.35804 4.43427 Alpha virt. eigenvalues -- 4.47975 4.54747 4.55246 4.59237 4.60439 Alpha virt. eigenvalues -- 4.67079 4.77337 4.79447 4.82197 4.82820 Alpha virt. eigenvalues -- 4.83732 4.86253 5.02183 5.04050 5.04564 Alpha virt. eigenvalues -- 5.06254 5.07197 5.08478 5.11497 5.15206 Alpha virt. eigenvalues -- 5.18512 5.27302 5.27808 5.28571 5.46547 Alpha virt. eigenvalues -- 5.49734 5.49989 5.51664 5.71650 5.89762 Alpha virt. eigenvalues -- 5.99538 6.31851 6.73457 6.78775 6.81998 Alpha virt. eigenvalues -- 6.87055 6.92572 6.96716 6.98142 7.03350 Alpha virt. eigenvalues -- 7.03369 7.08086 7.16642 7.26682 7.28575 Alpha virt. eigenvalues -- 7.44499 7.51489 23.65252 23.70634 23.94521 Alpha virt. eigenvalues -- 23.98817 23.98895 24.02267 24.04223 24.06134 Alpha virt. eigenvalues -- 24.08204 24.11994 24.12438 24.13762 24.16862 Alpha virt. eigenvalues -- 24.23090 35.56383 35.73523 49.94551 50.03719 Alpha virt. eigenvalues -- 50.04511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860277 0.207185 -0.073447 0.119988 0.044063 -0.016711 2 O 0.207185 8.417505 0.478862 -0.679587 0.022690 -0.043149 3 C -0.073447 0.478862 6.858088 -0.827527 0.834175 -1.492943 4 C 0.119988 -0.679587 -0.827527 11.039199 -1.722681 0.105590 5 C 0.044063 0.022690 0.834175 -1.722681 12.346952 -3.546347 6 C -0.016711 -0.043149 -1.492943 0.105590 -3.546347 11.467842 7 C -0.006799 0.060643 0.149560 -1.523833 -2.115461 -0.159816 8 C -0.217321 0.104987 -0.035232 -0.820386 -0.994702 0.341955 9 H 0.000327 -0.008245 -0.123640 -0.006124 -0.002857 0.028211 10 H 0.000596 -0.000395 -0.000841 -0.014468 0.053822 0.013795 11 N 0.000253 0.001126 0.007379 0.073900 0.424726 0.176004 12 C -0.000630 0.000280 0.050045 0.122446 0.875955 -0.881327 13 C -0.000989 -0.000007 -0.065967 -0.109253 -0.389494 0.713711 14 C -0.001018 -0.000731 -0.170486 0.718348 -0.255738 0.155125 15 C -0.000260 -0.000106 -0.030475 0.189323 -0.016796 -0.071398 16 C 0.000177 0.000210 0.015663 -0.011859 0.121609 -0.116167 17 C 0.001069 0.000092 0.030517 -0.162577 -0.116644 -0.058946 18 C 0.000807 -0.000481 0.118634 -0.474440 -0.015929 -0.289567 19 H 0.000005 0.000038 0.004749 -0.004189 0.047539 -0.049097 20 H 0.000004 0.000002 0.000284 -0.000814 -0.000791 0.001298 21 H 0.000000 -0.000000 0.000016 -0.000013 -0.000306 0.000278 22 H 0.000000 -0.000000 0.000054 0.000192 0.000923 -0.001158 23 N 0.000017 -0.000002 0.010063 -0.081342 -0.003616 0.094669 24 O -0.000000 0.000000 0.000619 0.003481 0.021731 -0.026761 25 O -0.000003 0.000001 -0.001978 0.045084 0.056809 -0.111209 26 H 0.000003 0.000000 0.001057 -0.009347 -0.015561 0.025924 27 H 0.000004 -0.000709 0.007351 -0.053144 0.388745 -0.028817 28 H -0.000869 0.005465 -0.042551 0.435413 -0.086462 0.008448 29 H 0.405243 -0.053399 0.026025 0.011174 0.000743 0.000036 30 H 0.414683 -0.030987 -0.046265 0.007793 -0.005282 0.003190 31 H 0.413806 -0.033915 -0.050620 -0.011153 0.000058 0.000119 7 8 9 10 11 12 1 C -0.006799 -0.217321 0.000327 0.000596 0.000253 -0.000630 2 O 0.060643 0.104987 -0.008245 -0.000395 0.001126 0.000280 3 C 0.149560 -0.035232 -0.123640 -0.000841 0.007379 0.050045 4 C -1.523833 -0.820386 -0.006124 -0.014468 0.073900 0.122446 5 C -2.115461 -0.994702 -0.002857 0.053822 0.424726 0.875955 6 C -0.159816 0.341955 0.028211 0.013795 0.176004 -0.881327 7 C 10.598638 -0.460271 -0.013000 0.400141 -0.617061 -0.572068 8 C -0.460271 7.570064 0.461915 -0.104478 0.016072 -0.081211 9 H -0.013000 0.461915 0.585306 -0.006586 -0.000700 0.000420 10 H 0.400141 -0.104478 -0.006586 0.567152 0.003677 -0.007646 11 N -0.617061 0.016072 -0.000700 0.003677 6.715082 0.354309 12 C -0.572068 -0.081211 0.000420 -0.007646 0.354309 8.226355 13 C -0.122454 0.144548 0.000842 -0.000680 -0.000978 -1.666974 14 C -0.730408 0.173268 0.000209 -0.000130 0.154367 -0.758669 15 C -0.137487 0.020039 0.000010 0.000123 0.030269 0.082257 16 C 0.004376 -0.012935 -0.000023 0.000103 0.016675 0.220741 17 C 0.350201 -0.039990 -0.000299 0.000992 0.002442 -0.574644 18 C 0.902580 -0.216990 -0.000834 0.001742 -0.142528 0.433932 19 H -0.008738 -0.008399 -0.000007 -0.000053 0.008378 0.020247 20 H 0.000721 -0.000173 0.000000 -0.000002 -0.000262 0.005381 21 H 0.000008 -0.000006 0.000000 0.000000 -0.000016 0.001183 22 H -0.000104 -0.000002 -0.000000 -0.000000 0.000128 0.000865 23 N 0.042445 -0.006052 -0.000000 -0.000028 -0.007574 -0.354184 24 O -0.002802 -0.000022 -0.000000 0.000000 0.001680 0.065247 25 O -0.019148 0.000383 -0.000000 0.000006 0.002066 0.361857 26 H 0.019918 -0.004103 -0.000001 -0.000184 -0.102636 0.470456 27 H 0.019679 0.001926 0.000110 -0.000498 -0.003577 0.000883 28 H -0.016225 0.042213 -0.000401 0.000099 0.000046 0.001012 29 H -0.004023 -0.016298 0.000229 -0.000002 0.000001 0.000002 30 H 0.006804 0.025179 -0.001104 0.000027 -0.000021 -0.000078 31 H 0.024553 0.029374 -0.001358 0.000047 0.000004 0.000121 13 14 15 16 17 18 1 C -0.000989 -0.001018 -0.000260 0.000177 0.001069 0.000807 2 O -0.000007 -0.000731 -0.000106 0.000210 0.000092 -0.000481 3 C -0.065967 -0.170486 -0.030475 0.015663 0.030517 0.118634 4 C -0.109253 0.718348 0.189323 -0.011859 -0.162577 -0.474440 5 C -0.389494 -0.255738 -0.016796 0.121609 -0.116644 -0.015929 6 C 0.713711 0.155125 -0.071398 -0.116167 -0.058946 -0.289567 7 C -0.122454 -0.730408 -0.137487 0.004376 0.350201 0.902580 8 C 0.144548 0.173268 0.020039 -0.012935 -0.039990 -0.216990 9 H 0.000842 0.000209 0.000010 -0.000023 -0.000299 -0.000834 10 H -0.000680 -0.000130 0.000123 0.000103 0.000992 0.001742 11 N -0.000978 0.154367 0.030269 0.016675 0.002442 -0.142528 12 C -1.666974 -0.758669 0.082257 0.220741 -0.574644 0.433932 13 C 11.636013 -0.413836 -2.141438 -0.349909 -0.570378 -1.692036 14 C -0.413836 11.657785 0.322856 -1.273090 0.285404 -3.242266 15 C -2.141438 0.322856 7.881410 0.267680 -0.698285 0.297710 16 C -0.349909 -1.273090 0.267680 6.255185 0.373578 0.097005 17 C -0.570378 0.285404 -0.698285 0.373578 6.871070 0.360883 18 C -1.692036 -3.242266 0.297710 0.097005 0.360883 9.374776 19 H -0.039420 -0.029295 0.002592 0.022450 -0.060477 0.435926 20 H 0.016292 -0.001670 0.002043 -0.044490 0.378582 -0.016601 21 H 0.015768 0.005371 -0.038167 0.405528 -0.052009 0.004960 22 H -0.002690 -0.080207 0.439160 -0.020025 0.002910 0.011181 23 N 0.632037 -0.541141 -0.143542 -0.073596 0.069084 0.107649 24 O -0.062318 -0.108113 0.010761 0.162631 -0.003069 -0.092456 25 O -0.416307 -0.004398 0.154885 0.015205 -0.059634 0.062782 26 H 0.036341 -0.159200 -0.031559 0.000464 0.002572 0.056698 27 H 0.036378 -0.003238 -0.005751 0.001626 -0.004367 -0.015610 28 H -0.002170 0.003502 0.000967 0.000066 -0.000948 -0.002166 29 H 0.000005 0.000002 0.000000 0.000000 -0.000001 -0.000008 30 H 0.000211 0.000017 0.000000 -0.000001 -0.000035 -0.000178 31 H -0.000448 -0.000031 0.000004 0.000006 0.000114 0.000351 19 20 21 22 23 24 1 C 0.000005 0.000004 0.000000 0.000000 0.000017 -0.000000 2 O 0.000038 0.000002 -0.000000 -0.000000 -0.000002 0.000000 3 C 0.004749 0.000284 0.000016 0.000054 0.010063 0.000619 4 C -0.004189 -0.000814 -0.000013 0.000192 -0.081342 0.003481 5 C 0.047539 -0.000791 -0.000306 0.000923 -0.003616 0.021731 6 C -0.049097 0.001298 0.000278 -0.001158 0.094669 -0.026761 7 C -0.008738 0.000721 0.000008 -0.000104 0.042445 -0.002802 8 C -0.008399 -0.000173 -0.000006 -0.000002 -0.006052 -0.000022 9 H -0.000007 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000053 -0.000002 0.000000 -0.000000 -0.000028 0.000000 11 N 0.008378 -0.000262 -0.000016 0.000128 -0.007574 0.001680 12 C 0.020247 0.005381 0.001183 0.000865 -0.354184 0.065247 13 C -0.039420 0.016292 0.015768 -0.002690 0.632037 -0.062318 14 C -0.029295 -0.001670 0.005371 -0.080207 -0.541141 -0.108113 15 C 0.002592 0.002043 -0.038167 0.439160 -0.143542 0.010761 16 C 0.022450 -0.044490 0.405528 -0.020025 -0.073596 0.162631 17 C -0.060477 0.378582 -0.052009 0.002910 0.069084 -0.003069 18 C 0.435926 -0.016601 0.004960 0.011181 0.107649 -0.092456 19 H 0.546191 -0.005285 -0.000370 0.000078 0.000593 0.000098 20 H -0.005285 0.570875 -0.005247 -0.000292 0.000353 -0.000003 21 H -0.000370 -0.005247 0.569201 -0.005096 -0.000637 0.000133 22 H 0.000078 -0.000292 -0.005096 0.516643 -0.009745 0.008276 23 N 0.000593 0.000353 -0.000637 -0.009745 6.818986 0.330771 24 O 0.000098 -0.000003 0.000133 0.008276 0.330771 7.841016 25 O -0.000063 -0.000001 0.000047 -0.000574 0.170856 -0.040698 26 H 0.000829 0.000028 -0.000003 0.000037 0.017248 0.000184 27 H 0.000014 0.000004 0.000001 0.000006 -0.001321 0.000023 28 H -0.000008 -0.000001 0.000000 -0.000000 -0.000040 0.000001 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000003 0.000003 0.000004 -0.000869 0.405243 0.414683 2 O 0.000001 0.000000 -0.000709 0.005465 -0.053399 -0.030987 3 C -0.001978 0.001057 0.007351 -0.042551 0.026025 -0.046265 4 C 0.045084 -0.009347 -0.053144 0.435413 0.011174 0.007793 5 C 0.056809 -0.015561 0.388745 -0.086462 0.000743 -0.005282 6 C -0.111209 0.025924 -0.028817 0.008448 0.000036 0.003190 7 C -0.019148 0.019918 0.019679 -0.016225 -0.004023 0.006804 8 C 0.000383 -0.004103 0.001926 0.042213 -0.016298 0.025179 9 H -0.000000 -0.000001 0.000110 -0.000401 0.000229 -0.001104 10 H 0.000006 -0.000184 -0.000498 0.000099 -0.000002 0.000027 11 N 0.002066 -0.102636 -0.003577 0.000046 0.000001 -0.000021 12 C 0.361857 0.470456 0.000883 0.001012 0.000002 -0.000078 13 C -0.416307 0.036341 0.036378 -0.002170 0.000005 0.000211 14 C -0.004398 -0.159200 -0.003238 0.003502 0.000002 0.000017 15 C 0.154885 -0.031559 -0.005751 0.000967 0.000000 0.000000 16 C 0.015205 0.000464 0.001626 0.000066 0.000000 -0.000001 17 C -0.059634 0.002572 -0.004367 -0.000948 -0.000001 -0.000035 18 C 0.062782 0.056698 -0.015610 -0.002166 -0.000008 -0.000178 19 H -0.000063 0.000829 0.000014 -0.000008 0.000000 0.000000 20 H -0.000001 0.000028 0.000004 -0.000001 -0.000000 0.000000 21 H 0.000047 -0.000003 0.000001 0.000000 0.000000 -0.000000 22 H -0.000574 0.000037 0.000006 -0.000000 -0.000000 -0.000000 23 N 0.170856 0.017248 -0.001321 -0.000040 0.000000 0.000000 24 O -0.040698 0.000184 0.000023 0.000001 0.000000 -0.000000 25 O 7.952770 -0.014455 0.003027 -0.000001 0.000000 -0.000000 26 H -0.014455 0.574926 -0.000373 -0.000003 -0.000000 -0.000000 27 H 0.003027 -0.000373 0.562894 -0.006366 -0.000000 -0.000003 28 H -0.000001 -0.000003 -0.006366 0.568662 -0.000073 0.000118 29 H 0.000000 -0.000000 -0.000000 -0.000073 0.549621 -0.027832 30 H -0.000000 -0.000000 -0.000003 0.000118 -0.027832 0.570717 31 H 0.000000 0.000000 -0.000000 0.000095 -0.028447 -0.051402 31 1 C 0.413806 2 O -0.033915 3 C -0.050620 4 C -0.011153 5 C 0.000058 6 C 0.000119 7 C 0.024553 8 C 0.029374 9 H -0.001358 10 H 0.000047 11 N 0.000004 12 C 0.000121 13 C -0.000448 14 C -0.000031 15 C 0.000004 16 C 0.000006 17 C 0.000114 18 C 0.000351 19 H -0.000002 20 H -0.000000 21 H 0.000000 22 H 0.000000 23 N -0.000000 24 O 0.000000 25 O 0.000000 26 H 0.000000 27 H -0.000000 28 H 0.000095 29 H -0.028447 30 H -0.051402 31 H 0.578080 Mulliken charges: 1 1 C -0.150457 2 O -0.447372 3 C 0.368832 4 C -0.359190 5 C 0.048128 6 C -0.242780 7 C -0.070571 8 C 0.086650 9 H 0.087600 10 H 0.093669 11 N -0.113230 12 C -0.396562 13 C 0.815602 14 C 0.297411 15 C -0.386826 16 C -0.078882 17 C -0.327205 18 C -0.065523 19 H 0.115677 20 H 0.099766 21 H 0.099377 22 H 0.139440 23 N -0.071951 24 O -0.110410 25 O -0.157309 26 H 0.130740 27 H 0.101106 28 H 0.092176 29 H 0.137003 30 H 0.134450 31 H 0.130644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251639 2 O -0.447372 3 C 0.368832 4 C -0.267014 5 C 0.149235 6 C -0.242780 7 C 0.023098 8 C 0.174249 11 N -0.113230 12 C -0.265822 13 C 0.815602 14 C 0.297411 15 C -0.247386 16 C 0.020495 17 C -0.227439 18 C 0.050154 23 N -0.071951 24 O -0.110410 25 O -0.157309 APT charges: 1 1 C 0.556880 2 O -0.988071 3 C 0.630859 4 C -0.151253 5 C -0.034107 6 C 0.131949 7 C 0.078852 8 C -0.165313 9 H 0.043184 10 H 0.049817 11 N -0.472134 12 C 0.442330 13 C 0.027397 14 C -0.081832 15 C -0.046704 16 C -0.104523 17 C 0.092070 18 C -0.121982 19 H 0.058720 20 H 0.044048 21 H 0.044619 22 H 0.093740 23 N 1.249357 24 O -0.708327 25 O -0.664426 26 H -0.025135 27 H 0.046509 28 H 0.051057 29 H -0.004255 30 H -0.035932 31 H -0.037393 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.479300 2 O -0.988071 3 C 0.630859 4 C -0.100196 5 C 0.012402 6 C 0.131949 7 C 0.128668 8 C -0.122129 11 N -0.472134 12 C 0.417195 13 C 0.027397 14 C -0.081832 15 C 0.047036 16 C -0.059904 17 C 0.136118 18 C -0.063262 23 N 1.249357 24 O -0.708327 25 O -0.664426 Electronic spatial extent (au): = 6011.4028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7174 Y= 5.0209 Z= -1.9577 Tot= 6.0355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.3932 YY= -111.5660 ZZ= -109.6889 XY= -8.2617 XZ= 0.7387 YZ= 0.4967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1561 YY= -3.0166 ZZ= -1.1395 XY= -8.2617 XZ= 0.7387 YZ= 0.4967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 162.3504 YYY= 42.1152 ZZZ= 13.0556 XYY= -14.0415 XXY= 47.2179 XXZ= -33.8053 XZZ= 1.6471 YZZ= 0.3814 YYZ= -1.0514 XYZ= -15.4579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5630.8946 YYYY= -1196.3252 ZZZZ= -700.4037 XXXY= -3.9698 XXXZ= 49.7186 YYYX= -20.6838 YYYZ= -23.3400 ZZZX= -26.5304 ZZZY= 0.0962 XXYY= -1197.6567 XXZZ= -1160.4809 YYZZ= -336.1992 XXYZ= 80.0234 YYXZ= 6.6277 ZZXY= 11.9207 N-N= 1.335017332913D+03 E-N=-4.713027057581D+03 KE= 8.726108144860D+02 Exact polarizability: 280.576 2.200 180.300 -15.388 5.632 153.354 Approx polarizability: 401.166 4.737 310.089 -40.144 19.485 271.456 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 --- -1.8576 -0.0005 -0.0005 0.0003 2.1493 4.3520 Low frequencies --- 21.5144 31.4553 47.8575 Diagonal vibrational polarizability: 73.3419836 31.0717651 34.2650472 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 -- 21.5114 31.4514 47.8564 Red. masses -- 8.1547 4.4052 5.9466 Frc consts -- 0.0022 0.0026 0.0080 IR Inten -- 0.6846 0.3593 1.7782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.16 -0.13 0.25 -0.08 -0.02 0.02 0.02 2 8 -0.13 -0.03 0.11 -0.07 0.06 -0.02 0.03 -0.14 0.06 3 6 -0.10 -0.02 0.05 -0.05 0.01 -0.00 0.01 -0.07 0.03 4 6 -0.12 -0.07 0.01 -0.01 -0.12 0.03 0.05 -0.21 0.06 5 6 -0.09 -0.06 -0.05 0.00 -0.17 0.04 0.04 -0.17 0.03 6 6 -0.04 -0.01 -0.07 -0.02 -0.08 0.02 -0.00 0.02 -0.03 7 6 -0.02 0.04 -0.03 -0.05 0.03 -0.02 -0.05 0.17 -0.07 8 6 -0.05 0.04 0.04 -0.07 0.07 -0.03 -0.04 0.13 -0.04 9 1 -0.03 0.08 0.07 -0.09 0.17 -0.05 -0.08 0.26 -0.08 10 1 0.02 0.08 -0.04 -0.06 0.09 -0.04 -0.08 0.32 -0.13 11 7 -0.02 -0.00 -0.12 -0.02 -0.09 0.02 -0.01 0.02 -0.02 12 6 -0.02 0.00 -0.13 -0.01 -0.06 0.01 -0.01 0.02 0.02 13 6 -0.00 -0.00 -0.11 0.04 -0.04 0.01 0.00 0.03 0.01 14 6 0.08 0.01 0.01 0.04 0.01 0.00 -0.00 0.03 -0.00 15 6 0.11 0.02 0.04 0.11 0.03 0.02 -0.06 0.02 -0.07 16 6 0.05 0.01 -0.05 0.17 0.00 0.05 -0.09 0.02 -0.12 17 6 -0.03 -0.01 -0.17 0.17 -0.04 0.05 -0.08 0.02 -0.09 18 6 -0.06 -0.01 -0.19 0.10 -0.06 0.04 -0.03 0.03 -0.04 19 1 -0.12 -0.02 -0.27 0.10 -0.10 0.04 -0.03 0.03 -0.03 20 1 -0.08 -0.01 -0.24 0.22 -0.06 0.07 -0.10 0.02 -0.13 21 1 0.07 0.01 -0.04 0.22 0.02 0.06 -0.13 0.01 -0.17 22 1 0.18 0.02 0.13 0.10 0.06 0.01 -0.07 0.01 -0.08 23 7 0.15 0.02 0.11 -0.03 0.03 -0.03 0.06 0.02 0.05 24 8 0.27 0.06 0.38 -0.03 0.08 -0.05 -0.03 -0.06 -0.13 25 8 0.09 -0.02 -0.09 -0.08 0.00 -0.03 0.20 0.11 0.29 26 1 -0.02 0.02 -0.17 -0.02 -0.04 0.02 -0.03 0.02 0.06 27 1 -0.11 -0.10 -0.08 0.03 -0.25 0.06 0.07 -0.28 0.05 28 1 -0.16 -0.11 0.02 -0.00 -0.18 0.05 0.09 -0.36 0.11 29 1 -0.14 0.01 0.20 -0.15 0.29 -0.09 0.00 -0.07 0.06 30 1 -0.08 0.04 0.13 -0.03 0.32 -0.16 -0.00 0.08 -0.17 31 1 -0.09 0.06 0.18 -0.26 0.29 -0.03 -0.09 0.16 0.13 4 5 6 A A A Frequencies -- 56.9502 79.5702 113.4033 Red. masses -- 6.8238 3.6609 4.5095 Frc consts -- 0.0130 0.0137 0.0342 IR Inten -- 0.6717 2.7567 0.4368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 -0.07 0.23 -0.10 -0.02 -0.09 0.04 2 8 -0.14 0.09 -0.02 0.04 -0.10 0.02 -0.11 0.17 -0.07 3 6 -0.10 0.02 -0.02 0.04 -0.11 0.03 -0.05 0.03 -0.04 4 6 -0.15 0.12 -0.08 0.02 -0.04 0.01 -0.03 -0.06 -0.02 5 6 -0.12 0.08 -0.09 0.00 -0.00 0.01 0.00 -0.13 -0.01 6 6 -0.05 -0.04 -0.05 0.01 -0.04 0.02 0.01 -0.10 -0.02 7 6 0.00 -0.16 0.02 0.04 -0.16 0.06 0.01 -0.07 -0.02 8 6 -0.02 -0.13 0.03 0.06 -0.20 0.06 -0.02 -0.01 -0.03 9 1 0.02 -0.21 0.08 0.08 -0.28 0.09 -0.03 0.04 -0.03 10 1 0.05 -0.26 0.06 0.05 -0.21 0.08 0.01 -0.07 -0.02 11 7 -0.05 -0.03 -0.07 -0.01 0.03 -0.02 -0.01 -0.03 -0.04 12 6 -0.03 0.01 -0.07 0.00 0.07 -0.03 0.02 0.04 0.01 13 6 0.02 0.02 -0.04 0.01 0.06 0.00 0.07 0.04 0.08 14 6 0.07 0.01 0.03 -0.01 0.03 -0.01 -0.02 0.02 -0.04 15 6 0.11 0.00 0.12 -0.07 0.01 -0.03 -0.13 0.00 -0.16 16 6 0.12 0.01 0.14 -0.10 0.03 -0.02 -0.11 0.02 -0.10 17 6 0.06 0.02 0.06 -0.06 0.07 0.02 0.06 0.05 0.12 18 6 0.01 0.02 -0.04 -0.01 0.08 0.03 0.14 0.06 0.20 19 1 -0.03 0.03 -0.10 0.01 0.11 0.05 0.24 0.09 0.33 20 1 0.05 0.03 0.07 -0.08 0.09 0.03 0.11 0.06 0.21 21 1 0.17 0.01 0.22 -0.14 0.02 -0.04 -0.20 0.01 -0.20 22 1 0.15 -0.01 0.17 -0.08 -0.02 -0.04 -0.22 -0.02 -0.29 23 7 0.10 -0.01 0.01 0.03 0.00 -0.01 0.04 0.01 0.01 24 8 -0.01 -0.10 -0.23 0.04 -0.03 0.03 0.07 -0.02 0.09 25 8 0.23 0.07 0.23 0.06 0.02 -0.04 0.08 0.03 -0.01 26 1 -0.06 0.04 -0.07 -0.00 0.11 -0.07 -0.03 0.12 -0.01 27 1 -0.16 0.15 -0.13 -0.02 0.08 -0.01 0.01 -0.19 -0.01 28 1 -0.20 0.23 -0.11 0.00 0.01 -0.00 -0.04 -0.06 -0.02 29 1 -0.13 0.07 0.04 -0.12 0.38 -0.16 -0.04 -0.05 0.04 30 1 -0.08 -0.06 0.21 0.14 0.35 -0.19 -0.10 -0.19 0.25 31 1 -0.01 -0.13 -0.04 -0.34 0.24 -0.06 0.16 -0.22 -0.08 7 8 9 A A A Frequencies -- 123.8289 154.8089 202.0273 Red. masses -- 6.1556 4.5266 4.3358 Frc consts -- 0.0556 0.0639 0.1043 IR Inten -- 3.6740 1.6842 1.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.12 -0.17 0.05 0.02 0.09 -0.06 -0.02 -0.00 2 8 0.02 0.09 -0.09 -0.05 0.20 -0.05 -0.03 -0.10 0.02 3 6 -0.03 0.03 0.03 0.04 -0.02 -0.02 -0.06 0.03 -0.03 4 6 0.04 -0.04 0.13 0.07 -0.15 0.00 -0.08 0.09 -0.05 5 6 0.01 -0.07 0.21 0.09 -0.17 -0.00 -0.04 0.03 -0.04 6 6 -0.07 -0.05 0.21 0.07 -0.08 -0.03 0.00 -0.04 -0.01 7 6 -0.13 0.00 0.12 0.09 -0.09 -0.01 -0.02 -0.01 -0.03 8 6 -0.12 0.04 0.03 0.08 -0.06 -0.00 -0.04 0.04 -0.04 9 1 -0.17 0.09 -0.05 0.08 -0.03 0.00 -0.04 0.06 -0.03 10 1 -0.20 0.01 0.11 0.10 -0.07 -0.02 -0.01 -0.02 -0.02 11 7 -0.06 -0.05 0.19 0.03 0.02 -0.05 0.00 -0.06 0.02 12 6 -0.02 0.05 -0.02 0.03 0.04 0.01 0.03 0.01 0.13 13 6 -0.00 0.07 -0.09 0.01 0.03 0.05 0.15 0.03 0.19 14 6 0.04 0.03 -0.03 0.05 0.02 0.11 0.15 0.03 0.19 15 6 0.04 0.01 0.05 0.05 0.02 0.14 0.07 0.02 0.09 16 6 0.00 0.04 0.05 -0.06 0.03 0.03 -0.08 0.01 -0.11 17 6 -0.06 0.07 -0.04 -0.16 0.03 -0.12 -0.08 0.01 -0.11 18 6 -0.04 0.09 -0.11 -0.11 0.04 -0.07 0.08 0.03 0.09 19 1 -0.07 0.11 -0.15 -0.17 0.05 -0.16 0.08 0.03 0.10 20 1 -0.10 0.09 -0.05 -0.27 0.03 -0.25 -0.20 0.00 -0.28 21 1 0.01 0.03 0.11 -0.08 0.02 0.03 -0.19 0.00 -0.27 22 1 0.08 -0.02 0.11 0.10 0.00 0.22 0.06 0.02 0.08 23 7 0.09 -0.03 -0.09 -0.03 0.02 0.02 0.06 -0.01 0.00 24 8 0.09 -0.11 -0.07 -0.07 0.06 -0.07 0.02 -0.01 -0.10 25 8 0.13 -0.01 -0.18 -0.10 -0.01 -0.00 -0.02 -0.06 -0.12 26 1 -0.01 0.09 -0.12 0.02 0.06 0.00 -0.04 0.09 0.16 27 1 0.05 -0.10 0.27 0.10 -0.23 0.00 -0.05 0.04 -0.06 28 1 0.11 -0.05 0.13 0.07 -0.18 0.01 -0.09 0.13 -0.06 29 1 0.09 -0.14 -0.25 -0.06 0.20 0.07 0.04 -0.32 0.10 30 1 -0.14 -0.20 -0.11 0.09 -0.07 0.41 -0.18 0.04 -0.34 31 1 0.03 -0.18 -0.22 0.18 -0.22 -0.09 -0.05 0.27 0.21 10 11 12 A A A Frequencies -- 234.1203 242.6878 276.2764 Red. masses -- 1.6985 2.4261 4.3654 Frc consts -- 0.0549 0.0842 0.1963 IR Inten -- 0.2755 2.7541 1.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.11 0.06 0.07 0.15 0.00 0.00 0.04 2 8 -0.01 0.01 -0.01 -0.00 -0.05 -0.00 0.01 -0.12 0.03 3 6 0.02 0.02 -0.06 0.03 -0.03 -0.07 -0.02 0.03 -0.04 4 6 0.03 0.01 -0.04 0.04 0.00 -0.06 -0.03 0.08 -0.05 5 6 0.03 -0.02 0.00 0.01 0.03 -0.01 -0.00 -0.00 0.00 6 6 0.01 -0.07 0.02 -0.04 0.02 -0.00 0.02 -0.09 0.04 7 6 -0.00 -0.07 -0.01 -0.07 0.03 -0.05 -0.03 0.01 -0.02 8 6 0.00 -0.01 -0.05 -0.02 -0.01 -0.08 -0.04 0.08 -0.06 9 1 -0.02 0.02 -0.08 -0.02 -0.05 -0.10 -0.05 0.10 -0.07 10 1 -0.01 -0.09 0.00 -0.11 0.03 -0.06 -0.04 0.01 -0.02 11 7 -0.02 -0.06 0.06 -0.06 -0.03 0.09 0.03 -0.16 0.09 12 6 -0.01 -0.01 0.01 -0.06 -0.03 0.10 0.08 -0.02 -0.06 13 6 -0.03 0.01 -0.05 -0.03 0.01 0.03 0.10 0.03 -0.10 14 6 -0.03 0.01 -0.05 -0.02 0.04 0.02 0.08 -0.06 -0.09 15 6 -0.02 0.00 -0.01 -0.01 0.05 0.00 0.00 -0.12 -0.01 16 6 -0.00 0.01 0.05 0.03 0.02 -0.01 -0.10 -0.03 0.08 17 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 -0.09 0.09 0.07 18 6 -0.04 0.02 -0.03 -0.00 -0.02 0.00 0.01 0.13 -0.02 19 1 -0.04 0.04 -0.04 -0.00 -0.05 0.01 0.03 0.26 -0.02 20 1 0.00 0.03 0.06 0.04 -0.03 -0.02 -0.14 0.15 0.14 21 1 0.02 0.01 0.10 0.05 0.04 -0.03 -0.18 -0.08 0.15 22 1 -0.02 -0.01 0.00 -0.01 0.07 -0.00 0.00 -0.24 -0.00 23 7 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.02 24 8 0.00 0.00 0.02 0.01 -0.08 -0.00 0.06 0.19 -0.03 25 8 0.02 0.02 -0.00 0.06 0.02 -0.09 -0.09 -0.06 0.11 26 1 -0.01 -0.02 0.02 -0.07 -0.05 0.17 0.04 0.01 -0.04 27 1 0.04 -0.01 0.02 0.03 0.05 0.02 0.00 -0.01 0.01 28 1 0.05 0.04 -0.05 0.08 0.01 -0.06 -0.02 0.13 -0.06 29 1 0.12 -0.42 0.36 -0.19 0.49 0.11 -0.15 0.37 -0.06 30 1 -0.13 0.12 -0.32 0.39 0.08 0.52 0.26 0.01 0.32 31 1 0.23 0.49 0.39 0.04 -0.24 -0.07 -0.12 -0.27 -0.14 13 14 15 A A A Frequencies -- 312.8205 351.9821 387.5090 Red. masses -- 4.3769 5.0522 8.6477 Frc consts -- 0.2524 0.3688 0.7651 IR Inten -- 1.1524 1.8680 1.1837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 -0.09 -0.08 -0.01 0.00 0.13 0.04 -0.01 2 8 -0.02 -0.03 0.08 -0.11 0.11 -0.05 0.09 0.06 -0.02 3 6 -0.03 0.04 0.05 0.01 -0.16 0.02 0.04 -0.01 0.07 4 6 -0.07 0.03 -0.02 0.04 -0.16 0.04 -0.00 -0.02 0.03 5 6 0.04 -0.06 -0.10 -0.03 0.13 -0.05 -0.04 0.02 -0.01 6 6 0.12 -0.07 -0.09 -0.04 0.23 -0.07 -0.09 0.02 -0.03 7 6 0.14 0.00 -0.06 -0.03 0.09 -0.07 -0.05 0.05 0.04 8 6 0.06 0.07 0.04 0.05 -0.16 0.01 -0.02 -0.03 0.08 9 1 0.09 0.11 0.10 0.08 -0.21 0.05 -0.03 -0.07 0.06 10 1 0.24 0.04 -0.07 -0.06 0.10 -0.08 -0.01 0.09 0.02 11 7 0.07 -0.10 0.08 -0.01 0.04 0.13 -0.03 -0.07 -0.12 12 6 0.06 -0.10 0.20 -0.02 -0.03 0.19 -0.08 -0.19 -0.08 13 6 -0.02 -0.01 0.01 0.05 0.02 -0.04 -0.04 -0.18 0.02 14 6 -0.08 0.05 -0.06 0.06 -0.04 -0.05 0.03 0.01 0.03 15 6 -0.07 0.05 -0.01 -0.01 -0.07 -0.04 -0.06 -0.06 0.14 16 6 0.02 0.05 0.12 -0.02 -0.05 0.03 -0.18 -0.09 0.04 17 6 -0.05 0.01 0.03 0.00 0.02 0.04 -0.15 -0.21 0.11 18 6 -0.10 0.00 -0.06 0.02 0.05 -0.05 -0.03 -0.17 0.15 19 1 -0.13 0.03 -0.10 0.02 0.09 -0.06 0.02 -0.08 0.20 20 1 -0.02 0.00 0.05 -0.02 0.06 0.10 -0.14 -0.22 0.09 21 1 0.12 0.07 0.23 -0.05 -0.07 0.08 -0.19 -0.07 -0.08 22 1 -0.07 0.02 -0.01 -0.03 -0.13 -0.07 -0.02 -0.19 0.20 23 7 -0.02 0.06 -0.04 0.08 -0.03 -0.04 0.10 0.20 -0.08 24 8 -0.01 -0.03 0.03 0.10 0.11 -0.06 0.10 0.25 -0.11 25 8 0.08 0.11 -0.09 -0.03 -0.09 0.02 0.16 0.23 -0.14 26 1 0.04 -0.20 0.42 -0.05 -0.18 0.50 -0.05 -0.18 -0.16 27 1 -0.00 -0.14 -0.18 -0.06 0.15 -0.09 -0.03 0.05 0.02 28 1 -0.16 0.03 -0.02 0.09 -0.23 0.06 -0.07 -0.04 0.03 29 1 -0.01 -0.00 -0.25 -0.01 -0.22 0.07 0.12 -0.00 0.02 30 1 -0.16 -0.10 -0.06 -0.24 -0.03 -0.12 0.11 0.04 -0.03 31 1 -0.25 -0.16 -0.14 0.03 0.12 0.08 0.16 0.07 0.01 16 17 18 A A A Frequencies -- 416.5361 428.3734 433.3155 Red. masses -- 5.1664 3.6912 3.3420 Frc consts -- 0.5281 0.3991 0.3697 IR Inten -- 4.9222 0.5001 1.0963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.04 0.05 -0.03 -0.01 -0.01 0.06 0.01 -0.02 2 8 -0.16 -0.09 -0.04 -0.02 0.03 0.01 0.05 0.03 0.02 3 6 -0.06 -0.04 -0.15 0.02 -0.05 0.02 0.02 0.01 0.06 4 6 0.08 -0.08 0.03 0.01 -0.00 -0.01 0.04 -0.19 0.06 5 6 -0.01 0.14 0.11 0.01 0.02 -0.03 -0.06 0.18 -0.13 6 6 0.08 0.07 0.13 0.01 0.02 -0.02 -0.02 -0.03 -0.06 7 6 0.02 -0.12 0.04 -0.00 0.07 -0.04 0.07 -0.17 0.06 8 6 -0.00 0.07 -0.18 0.04 -0.05 0.02 -0.07 0.20 -0.01 9 1 -0.04 0.16 -0.22 0.04 -0.06 0.02 -0.13 0.41 -0.07 10 1 -0.12 -0.33 0.11 -0.01 0.14 -0.07 0.21 -0.34 0.12 11 7 0.18 0.13 0.01 -0.00 -0.08 0.08 -0.05 -0.06 0.01 12 6 0.15 0.01 -0.03 0.01 -0.02 -0.05 -0.05 -0.02 0.00 13 6 0.01 -0.06 0.04 -0.02 0.00 -0.11 -0.01 0.01 -0.03 14 6 -0.04 -0.01 -0.04 -0.10 -0.02 -0.16 0.01 0.01 0.00 15 6 -0.01 -0.02 0.03 0.15 -0.00 0.16 0.02 0.02 0.01 16 6 0.00 -0.04 0.04 -0.03 0.01 -0.05 -0.01 0.02 -0.03 17 6 -0.05 -0.08 -0.02 -0.07 0.03 -0.11 0.01 0.03 0.00 18 6 -0.01 -0.07 0.04 0.15 0.05 0.17 0.02 0.03 0.02 19 1 0.01 -0.06 0.06 0.35 0.09 0.44 0.04 0.03 0.04 20 1 -0.08 -0.09 -0.08 -0.15 0.03 -0.20 0.02 0.03 0.01 21 1 0.05 -0.03 0.06 -0.05 -0.00 -0.04 -0.04 0.02 -0.05 22 1 0.02 -0.04 0.07 0.35 0.01 0.45 0.04 0.02 0.04 23 7 -0.02 0.06 -0.03 -0.09 -0.01 -0.05 -0.00 -0.01 0.01 24 8 -0.02 0.03 0.01 -0.05 -0.06 0.08 -0.00 -0.02 0.00 25 8 0.05 0.10 -0.03 0.01 0.06 0.03 -0.01 -0.02 0.01 26 1 0.25 0.01 -0.21 0.01 -0.06 -0.01 -0.08 -0.03 0.08 27 1 -0.04 0.23 0.09 0.00 0.03 -0.04 -0.14 0.39 -0.20 28 1 0.33 -0.14 0.04 -0.02 0.05 -0.02 0.01 -0.40 0.13 29 1 -0.22 0.00 0.07 0.01 -0.04 -0.02 0.06 0.06 -0.05 30 1 -0.12 -0.03 0.08 -0.08 -0.02 -0.03 0.06 -0.00 0.03 31 1 -0.15 -0.06 0.03 -0.03 0.00 0.00 0.04 -0.03 -0.04 19 20 21 A A A Frequencies -- 465.9786 477.7296 520.3378 Red. masses -- 4.7854 5.0569 3.4512 Frc consts -- 0.6122 0.6800 0.5505 IR Inten -- 3.1883 3.9763 14.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.00 -0.12 -0.05 0.00 -0.10 -0.03 0.00 2 8 -0.06 0.05 0.06 -0.01 -0.03 0.14 -0.00 0.09 0.15 3 6 0.07 -0.10 0.00 0.01 0.19 -0.08 0.15 -0.09 0.03 4 6 0.07 -0.01 -0.03 0.07 0.05 -0.06 0.10 0.01 -0.08 5 6 0.04 0.08 -0.02 0.13 -0.10 0.01 0.06 0.06 -0.04 6 6 0.05 -0.02 0.02 0.01 0.04 -0.03 -0.02 -0.13 0.03 7 6 0.01 0.08 -0.05 0.08 -0.12 0.01 -0.03 0.03 0.00 8 6 0.07 -0.03 -0.03 0.06 0.05 -0.05 0.04 0.02 -0.04 9 1 0.04 0.04 -0.08 0.09 -0.11 -0.03 -0.09 0.19 -0.21 10 1 -0.04 0.19 -0.09 0.15 -0.28 0.07 -0.08 0.24 -0.08 11 7 0.03 -0.14 0.11 -0.12 0.16 0.08 -0.11 -0.03 -0.01 12 6 0.03 -0.08 -0.19 -0.16 0.04 0.03 -0.07 0.10 -0.03 13 6 -0.08 -0.05 -0.11 -0.17 0.02 -0.12 0.05 0.04 0.11 14 6 0.11 0.05 0.20 -0.03 0.00 0.01 -0.03 -0.02 -0.02 15 6 0.02 0.07 0.01 0.02 0.00 0.10 -0.07 -0.04 -0.04 16 6 -0.10 0.08 -0.12 -0.07 -0.05 -0.10 0.07 -0.08 0.08 17 6 0.08 0.04 0.15 0.05 -0.05 0.04 -0.03 -0.05 -0.07 18 6 -0.09 -0.00 -0.02 0.03 -0.04 0.03 0.04 -0.03 -0.01 19 1 -0.12 0.02 -0.08 0.11 -0.09 0.16 -0.02 -0.07 -0.07 20 1 0.25 0.01 0.29 0.13 -0.04 0.16 -0.15 -0.03 -0.17 21 1 -0.24 0.08 -0.33 -0.10 -0.04 -0.21 0.15 -0.06 0.15 22 1 -0.05 0.06 -0.07 0.12 0.05 0.23 -0.11 -0.02 -0.11 23 7 0.01 0.03 0.12 0.08 -0.03 -0.02 -0.00 -0.01 -0.03 24 8 -0.07 -0.06 -0.02 0.09 0.09 -0.07 0.02 0.04 0.00 25 8 -0.02 0.02 -0.04 0.00 -0.08 0.01 0.02 0.01 0.01 26 1 0.10 -0.08 -0.31 -0.10 -0.09 0.13 -0.12 0.27 -0.21 27 1 0.01 0.21 -0.04 0.20 -0.27 0.08 0.04 0.34 -0.01 28 1 0.07 0.12 -0.07 0.14 -0.09 -0.02 0.04 0.23 -0.15 29 1 -0.02 -0.06 -0.07 0.01 -0.01 -0.15 0.08 -0.04 -0.17 30 1 -0.21 -0.06 -0.02 -0.18 -0.07 -0.02 -0.26 -0.09 -0.01 31 1 -0.15 -0.04 -0.01 -0.27 -0.11 -0.02 -0.21 -0.09 -0.03 22 23 24 A A A Frequencies -- 550.5538 559.9193 604.9145 Red. masses -- 3.3491 6.1642 3.6444 Frc consts -- 0.5981 1.1386 0.7857 IR Inten -- 8.6804 0.9070 2.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.05 -0.01 0.00 0.01 0.00 0.00 2 8 0.03 0.01 0.10 0.00 0.02 0.08 -0.01 -0.03 -0.04 3 6 0.01 0.18 -0.07 0.06 0.05 -0.06 -0.08 0.08 0.01 4 6 0.07 -0.04 -0.05 0.07 -0.02 -0.07 -0.00 -0.01 0.09 5 6 0.01 0.00 0.00 -0.03 0.02 0.06 0.07 0.03 -0.07 6 6 -0.11 0.15 -0.05 -0.09 0.04 0.03 0.05 0.08 -0.07 7 6 -0.04 -0.01 0.05 -0.05 0.03 0.10 0.03 0.00 -0.13 8 6 0.02 -0.04 -0.01 0.04 -0.02 -0.04 -0.03 -0.03 0.05 9 1 0.08 -0.43 0.03 0.02 -0.21 -0.11 0.11 -0.20 0.23 10 1 0.04 -0.32 0.17 -0.09 -0.10 0.15 0.15 -0.14 -0.07 11 7 -0.03 -0.09 -0.02 0.06 -0.10 -0.17 -0.03 -0.08 0.20 12 6 -0.01 -0.04 -0.04 0.01 -0.21 -0.01 0.02 0.08 -0.18 13 6 0.13 -0.00 0.02 -0.03 -0.12 0.07 -0.02 -0.00 0.09 14 6 0.09 -0.02 0.02 -0.06 0.05 -0.08 -0.04 0.02 0.04 15 6 0.02 -0.08 -0.05 0.02 0.19 -0.09 -0.09 0.05 -0.05 16 6 0.01 -0.05 0.04 0.03 0.30 0.06 0.07 0.03 0.07 17 6 -0.01 0.03 -0.00 -0.09 0.09 -0.05 -0.05 -0.06 -0.07 18 6 0.05 0.04 -0.04 -0.12 0.00 0.17 -0.01 -0.06 0.09 19 1 -0.02 0.10 -0.15 -0.08 0.05 0.22 -0.05 -0.11 0.06 20 1 -0.11 0.07 -0.05 0.02 -0.06 -0.23 -0.11 -0.11 -0.25 21 1 -0.06 -0.07 0.04 0.11 0.31 0.17 0.16 0.06 0.09 22 1 -0.06 -0.15 -0.15 0.04 0.18 -0.05 -0.15 0.10 -0.14 23 7 -0.07 0.05 0.03 0.07 -0.08 -0.04 0.03 -0.03 -0.01 24 8 -0.09 -0.06 0.06 0.11 0.02 -0.05 0.04 0.04 -0.03 25 8 0.00 0.11 -0.03 -0.03 -0.16 0.07 0.01 -0.05 0.01 26 1 -0.08 0.00 0.03 0.01 -0.20 -0.03 0.06 0.21 -0.47 27 1 0.16 -0.26 0.16 0.07 -0.01 0.20 0.07 -0.18 -0.13 28 1 0.20 -0.39 0.06 0.19 -0.12 -0.04 0.00 -0.25 0.17 29 1 0.07 -0.02 -0.09 0.05 -0.02 -0.08 -0.05 -0.00 0.06 30 1 -0.09 -0.03 -0.03 -0.12 -0.04 -0.02 0.06 0.02 -0.00 31 1 -0.14 -0.04 0.00 -0.12 -0.04 -0.00 0.04 0.03 0.02 25 26 27 A A A Frequencies -- 652.9596 677.8594 689.7728 Red. masses -- 6.5472 6.4178 3.9460 Frc consts -- 1.6447 1.7375 1.1062 IR Inten -- 1.2931 7.2790 1.3406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.04 0.03 0.00 -0.02 -0.03 -0.01 0.00 2 8 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.04 -0.04 -0.08 3 6 -0.02 -0.02 0.09 0.01 -0.04 -0.00 0.01 -0.09 0.02 4 6 0.15 0.16 0.24 -0.08 -0.03 -0.09 -0.01 0.06 0.02 5 6 0.32 0.06 -0.01 -0.09 -0.07 -0.01 0.04 -0.06 0.05 6 6 0.03 -0.02 -0.07 0.00 0.02 0.01 0.00 0.06 -0.01 7 6 -0.12 -0.15 -0.22 0.08 0.00 0.06 0.10 -0.03 0.06 8 6 -0.28 -0.06 0.03 0.10 0.05 -0.01 0.07 0.08 -0.00 9 1 -0.28 0.10 0.05 0.07 0.16 -0.04 0.04 0.30 -0.02 10 1 -0.07 -0.06 -0.25 0.07 0.05 0.04 0.12 0.04 0.03 11 7 -0.01 0.08 -0.11 -0.07 0.09 0.14 -0.07 0.06 0.00 12 6 -0.05 -0.09 0.04 -0.07 0.05 -0.02 -0.14 -0.12 -0.05 13 6 0.03 -0.08 0.01 -0.07 -0.10 0.09 -0.01 -0.03 -0.15 14 6 0.06 -0.07 -0.03 0.02 -0.23 0.04 0.14 0.05 0.06 15 6 0.14 -0.06 -0.08 0.26 -0.17 -0.19 -0.07 0.00 -0.10 16 6 -0.01 0.06 -0.01 0.08 0.03 -0.02 0.05 0.03 0.15 17 6 -0.01 0.08 0.02 0.03 0.18 -0.03 -0.10 -0.02 -0.08 18 6 -0.07 0.02 0.05 -0.24 0.03 0.19 0.15 0.02 0.07 19 1 -0.11 0.07 -0.01 -0.33 -0.08 0.10 0.19 0.12 0.09 20 1 0.03 0.03 -0.05 0.08 0.05 -0.24 -0.30 -0.00 -0.29 21 1 -0.15 0.00 0.03 -0.25 -0.12 0.10 0.04 0.03 0.10 22 1 0.12 -0.13 -0.10 0.21 -0.15 -0.28 -0.25 -0.11 -0.33 23 7 -0.02 0.01 -0.01 -0.04 -0.02 0.00 0.04 0.05 0.08 24 8 -0.02 -0.01 0.02 -0.04 0.09 0.00 -0.02 -0.06 -0.01 25 8 0.01 0.04 -0.01 0.11 0.06 -0.06 -0.05 0.01 -0.01 26 1 -0.05 -0.14 0.11 -0.02 0.01 -0.06 -0.12 -0.27 0.13 27 1 0.28 0.11 -0.06 -0.11 -0.04 -0.04 0.01 0.02 0.03 28 1 0.06 0.25 0.21 -0.13 0.07 -0.12 -0.03 0.28 -0.05 29 1 -0.03 -0.00 0.01 0.01 0.01 -0.00 -0.11 0.00 0.08 30 1 -0.08 -0.01 0.04 0.04 0.00 -0.01 0.04 0.01 0.02 31 1 -0.07 -0.02 0.03 0.04 0.01 -0.02 0.05 0.02 0.01 28 29 30 A A A Frequencies -- 715.3830 725.0178 751.3264 Red. masses -- 4.5838 3.2840 3.0559 Frc consts -- 1.3821 1.0171 1.0164 IR Inten -- 8.8044 48.8666 20.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.02 -0.03 -0.01 0.01 -0.02 -0.00 0.01 2 8 0.09 0.10 0.18 -0.03 -0.04 -0.05 -0.02 0.01 -0.04 3 6 0.04 -0.04 0.03 -0.03 0.09 -0.03 0.07 -0.19 0.07 4 6 -0.08 -0.03 -0.10 0.06 -0.02 0.06 -0.00 0.10 -0.01 5 6 -0.09 -0.07 -0.04 0.03 0.08 0.01 0.06 -0.07 0.02 6 6 -0.01 0.04 -0.00 0.02 -0.10 0.03 -0.07 0.20 -0.08 7 6 -0.13 -0.10 -0.09 0.00 0.07 0.02 0.02 -0.05 0.06 8 6 -0.15 -0.05 -0.07 0.04 -0.03 0.04 -0.03 0.11 -0.02 9 1 -0.23 -0.03 -0.19 0.09 -0.16 0.10 -0.04 0.15 -0.03 10 1 -0.23 -0.17 -0.06 0.01 0.16 -0.02 0.16 -0.42 0.20 11 7 0.13 0.11 0.09 -0.01 -0.08 -0.10 -0.01 -0.11 -0.02 12 6 0.13 0.02 0.01 0.00 0.00 0.05 0.03 0.02 -0.03 13 6 -0.07 -0.01 -0.11 -0.10 0.04 -0.04 0.03 0.03 0.08 14 6 0.02 0.00 0.04 -0.06 -0.05 0.05 -0.07 -0.01 -0.01 15 6 -0.05 -0.00 -0.07 -0.05 -0.06 -0.06 -0.04 0.00 0.01 16 6 0.03 -0.00 0.04 0.04 -0.09 -0.02 -0.02 -0.04 -0.06 17 6 -0.06 -0.02 -0.07 -0.00 0.08 -0.11 0.02 0.02 -0.02 18 6 0.03 -0.01 0.05 -0.01 0.05 0.02 -0.03 0.01 -0.03 19 1 0.23 0.02 0.31 0.25 -0.02 0.38 0.05 -0.02 0.09 20 1 0.04 -0.01 0.05 0.18 0.14 0.24 0.19 0.05 0.25 21 1 0.19 0.01 0.25 0.26 -0.11 0.42 0.20 -0.02 0.24 22 1 0.01 0.00 0.01 0.15 0.07 0.19 0.17 0.10 0.28 23 7 0.07 0.04 0.16 0.07 0.02 0.19 0.02 -0.01 0.05 24 8 -0.03 -0.01 -0.04 -0.04 0.05 -0.06 -0.01 0.03 -0.02 25 8 -0.02 -0.01 -0.05 0.03 -0.01 -0.08 0.02 -0.01 -0.02 26 1 0.23 -0.12 0.03 -0.04 0.04 0.07 -0.03 0.10 -0.04 27 1 -0.10 -0.13 -0.08 0.03 0.15 0.03 0.15 -0.31 0.11 28 1 -0.20 0.03 -0.12 0.16 -0.17 0.10 -0.05 0.26 -0.06 29 1 0.27 0.02 -0.19 -0.09 -0.01 0.06 -0.05 -0.01 0.04 30 1 -0.07 -0.03 -0.04 0.02 0.01 0.01 -0.01 0.00 0.01 31 1 -0.06 -0.04 -0.04 0.00 0.01 0.02 0.02 0.01 0.01 31 32 33 A A A Frequencies -- 767.3905 811.2184 814.7594 Red. masses -- 2.8701 2.6039 1.2747 Frc consts -- 0.9958 1.0096 0.4986 IR Inten -- 28.5682 7.0673 2.5997 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 -0.00 -0.00 0.00 2 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 3 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 4 6 -0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.06 -0.03 5 6 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.05 -0.02 6 6 0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.02 0.03 -0.01 7 6 0.03 0.01 0.00 -0.01 0.01 0.02 0.02 -0.06 0.04 8 6 0.04 -0.01 0.01 -0.01 0.01 0.01 0.02 -0.09 0.04 9 1 0.03 0.05 0.02 -0.00 -0.04 0.02 -0.21 0.59 -0.22 10 1 0.02 0.13 -0.04 0.02 -0.03 0.04 -0.12 0.40 -0.14 11 7 -0.07 0.07 0.06 0.00 -0.02 -0.00 0.01 -0.01 0.00 12 6 -0.05 0.05 -0.01 0.02 0.04 0.01 0.01 -0.00 -0.01 13 6 0.13 -0.06 0.06 0.01 -0.00 0.01 0.00 0.00 0.00 14 6 0.06 0.02 -0.13 -0.12 -0.01 -0.17 -0.01 -0.00 0.00 15 6 0.07 0.00 -0.09 0.04 -0.00 0.03 -0.01 0.00 0.01 16 6 -0.10 0.10 -0.04 0.02 0.00 0.03 0.00 -0.00 -0.00 17 6 -0.09 -0.10 0.04 0.05 -0.01 0.09 0.01 0.00 -0.00 18 6 -0.03 -0.07 -0.03 0.02 -0.01 0.03 0.00 0.00 0.00 19 1 0.06 0.06 0.07 -0.30 -0.02 -0.39 -0.01 -0.00 -0.01 20 1 0.26 -0.15 0.36 -0.35 -0.05 -0.47 -0.00 0.01 -0.01 21 1 0.26 0.13 0.41 -0.31 -0.02 -0.43 0.00 -0.00 -0.01 22 1 0.35 -0.18 0.33 -0.00 -0.02 -0.02 -0.00 0.02 0.01 23 7 0.06 0.07 0.07 0.10 0.06 0.21 0.00 -0.00 0.00 24 8 0.01 -0.09 -0.01 -0.02 -0.01 -0.06 -0.00 0.00 -0.00 25 8 -0.09 0.01 0.00 -0.03 -0.02 -0.05 0.00 -0.00 -0.00 26 1 -0.07 0.16 -0.13 -0.01 0.04 0.06 0.01 -0.01 0.01 27 1 -0.02 0.05 -0.04 0.03 -0.01 0.01 0.14 -0.36 0.11 28 1 -0.01 -0.04 -0.00 -0.00 -0.00 -0.01 0.13 -0.39 0.11 29 1 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.02 -0.00 30 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 832.4252 844.3967 870.0406 Red. masses -- 5.0506 2.0024 6.2486 Frc consts -- 2.0620 0.8412 2.7868 IR Inten -- 2.5976 33.3396 45.4031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.00 2 8 -0.04 -0.05 -0.12 0.00 -0.03 -0.01 -0.01 0.01 -0.01 3 6 0.07 0.00 0.04 -0.03 0.12 -0.03 0.03 -0.06 0.03 4 6 0.09 -0.03 -0.21 0.04 -0.11 -0.02 -0.02 0.05 -0.05 5 6 0.14 -0.01 -0.19 0.05 -0.09 -0.02 -0.00 0.04 -0.04 6 6 -0.07 -0.05 -0.03 -0.03 0.09 -0.03 0.02 -0.09 0.03 7 6 -0.09 0.07 0.23 -0.01 -0.03 0.06 -0.00 0.02 0.00 8 6 -0.16 0.05 0.19 -0.02 -0.07 0.06 -0.03 0.06 0.00 9 1 -0.19 -0.21 0.13 -0.16 0.31 -0.10 0.09 -0.29 0.13 10 1 0.15 0.06 0.25 -0.06 0.23 -0.04 0.05 -0.02 0.02 11 7 0.06 0.03 0.03 0.02 0.01 0.04 -0.01 0.11 0.03 12 6 0.12 0.13 0.06 0.01 -0.05 -0.05 -0.06 -0.06 0.00 13 6 -0.06 0.00 -0.10 0.04 -0.01 0.04 0.10 -0.03 -0.03 14 6 0.06 -0.00 0.04 -0.03 -0.00 0.00 0.02 -0.03 -0.01 15 6 0.05 0.00 -0.02 -0.05 0.02 0.01 -0.01 0.07 -0.03 16 6 0.02 0.04 0.04 -0.01 -0.00 -0.02 -0.08 0.16 0.01 17 6 -0.05 -0.08 0.00 0.02 0.03 -0.00 -0.05 -0.07 0.06 18 6 -0.04 -0.05 0.02 0.03 0.02 -0.01 0.17 -0.01 -0.08 19 1 0.13 -0.02 0.25 -0.07 0.02 -0.15 0.02 0.18 -0.32 20 1 0.06 -0.14 0.02 -0.02 0.05 -0.00 -0.09 -0.07 0.01 21 1 -0.07 0.05 -0.14 0.09 0.01 0.09 0.13 0.23 0.11 22 1 -0.12 -0.08 -0.25 0.06 0.07 0.16 0.11 0.02 0.16 23 7 -0.01 0.00 -0.04 -0.02 -0.03 0.02 -0.14 -0.21 0.11 24 8 0.01 -0.02 0.01 -0.03 0.04 0.00 -0.20 0.21 0.04 25 8 -0.01 0.01 0.02 0.04 -0.02 -0.01 0.25 -0.12 -0.08 26 1 0.13 0.08 0.12 0.03 -0.12 0.03 -0.00 -0.08 -0.08 27 1 0.27 0.01 -0.02 -0.13 0.49 -0.17 0.09 -0.20 0.05 28 1 -0.10 -0.13 -0.18 -0.21 0.49 -0.21 0.09 -0.38 0.08 29 1 -0.21 -0.02 0.16 -0.04 0.01 0.02 -0.01 -0.01 0.02 30 1 0.02 0.02 0.04 0.01 0.00 0.01 0.00 0.00 -0.00 31 1 0.02 0.03 0.04 0.01 -0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 872.4118 900.1654 936.4929 Red. masses -- 2.8349 1.5592 1.5079 Frc consts -- 1.2712 0.7444 0.7792 IR Inten -- 14.9969 3.4460 2.3637 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 -0.00 0.00 0.00 2 8 0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 0.01 -0.00 3 6 -0.03 0.04 -0.03 0.00 -0.01 -0.00 0.01 -0.02 0.01 4 6 0.01 -0.02 0.09 0.00 0.01 0.01 -0.01 0.03 -0.01 5 6 -0.02 -0.02 0.07 -0.01 0.01 0.02 0.00 -0.02 0.01 6 6 -0.02 0.07 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 7 6 0.01 -0.02 -0.03 -0.01 -0.00 0.00 0.02 -0.07 0.03 8 6 0.06 -0.04 -0.04 -0.00 0.00 -0.01 -0.03 0.06 -0.02 9 1 -0.02 0.25 -0.12 0.00 -0.05 -0.00 0.10 -0.37 0.12 10 1 -0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.12 0.43 -0.17 11 7 -0.04 -0.12 -0.07 0.00 -0.04 -0.02 -0.00 0.02 0.02 12 6 0.06 0.18 0.03 0.04 0.10 -0.05 0.00 0.01 -0.13 13 6 -0.02 0.03 -0.07 -0.03 0.01 -0.05 0.06 -0.01 0.06 14 6 0.02 -0.02 -0.01 0.03 -0.01 0.06 -0.04 -0.00 -0.02 15 6 0.09 0.01 -0.01 -0.04 -0.00 -0.07 0.00 0.01 0.05 16 6 0.01 0.09 0.05 -0.02 0.01 -0.04 0.01 -0.01 0.00 17 6 -0.07 -0.12 0.02 0.01 -0.04 0.04 -0.01 0.01 -0.04 18 6 -0.04 -0.06 -0.03 0.02 -0.01 0.10 -0.03 0.00 -0.02 19 1 0.24 0.01 0.34 -0.33 -0.04 -0.37 0.08 0.01 0.13 20 1 0.10 -0.20 0.09 -0.13 -0.09 -0.22 0.14 0.02 0.17 21 1 -0.13 0.11 -0.26 0.22 0.03 0.24 -0.02 -0.01 -0.08 22 1 -0.16 -0.09 -0.34 0.26 0.03 0.34 -0.16 0.03 -0.17 23 7 -0.03 -0.05 0.03 -0.01 0.00 -0.04 0.01 0.01 0.01 24 8 -0.05 0.04 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 25 8 0.06 -0.03 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 26 1 -0.10 0.18 0.35 -0.06 -0.16 0.55 -0.08 -0.30 0.53 27 1 -0.09 0.14 0.01 -0.01 0.01 0.03 -0.05 0.13 -0.03 28 1 -0.00 0.29 -0.00 0.05 -0.02 0.03 0.07 -0.16 0.05 29 1 0.04 0.01 -0.03 0.01 -0.00 -0.00 0.01 -0.01 0.00 30 1 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 953.3559 964.8506 985.4085 Red. masses -- 1.5333 1.3528 1.3993 Frc consts -- 0.8211 0.7420 0.8006 IR Inten -- 6.3798 1.0975 3.2347 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 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 4 6 -0.00 0.00 0.01 -0.04 0.10 -0.03 0.00 -0.00 -0.01 5 6 0.01 -0.02 0.00 0.04 -0.11 0.03 -0.00 0.00 0.00 6 6 -0.02 0.07 -0.02 -0.00 0.03 -0.00 0.00 -0.01 0.00 7 6 0.04 -0.11 0.04 -0.01 0.02 -0.00 0.00 0.01 -0.01 8 6 -0.02 0.07 -0.04 0.01 -0.02 0.00 -0.00 -0.00 0.01 9 1 0.12 -0.37 0.11 -0.03 0.11 -0.04 -0.00 0.01 0.01 10 1 -0.20 0.61 -0.23 0.02 -0.14 0.06 0.02 -0.03 0.01 11 7 0.00 -0.04 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.01 12 6 0.02 -0.00 0.10 0.01 0.00 0.02 -0.01 -0.01 -0.03 13 6 -0.04 0.01 -0.04 -0.01 0.00 -0.01 0.03 -0.01 0.03 14 6 0.02 0.00 0.02 0.00 0.00 0.00 0.01 -0.00 0.03 15 6 -0.00 -0.01 -0.04 0.00 -0.00 -0.01 -0.07 -0.00 -0.09 16 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.07 17 6 0.01 -0.01 0.03 0.00 -0.00 0.01 0.03 0.00 0.04 18 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.00 -0.08 19 1 -0.01 -0.00 -0.03 0.00 -0.00 0.00 0.31 0.03 0.40 20 1 -0.11 -0.02 -0.13 -0.02 -0.00 -0.02 -0.17 -0.01 -0.22 21 1 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.27 -0.02 -0.37 22 1 0.12 -0.01 0.13 0.02 -0.01 0.02 0.37 0.07 0.51 23 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 24 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 0.27 -0.42 0.01 0.06 -0.08 -0.03 -0.07 0.11 27 1 -0.03 0.06 -0.04 -0.22 0.66 -0.21 0.01 -0.01 0.01 28 1 -0.01 0.02 0.01 0.17 -0.58 0.18 0.01 0.00 -0.01 29 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1008.6081 1025.1981 1058.5190 Red. masses -- 1.3470 2.5900 6.8442 Frc consts -- 0.8074 1.6039 4.5182 IR Inten -- 1.0195 0.1105 69.5691 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 -0.38 -0.04 0.22 2 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.34 0.03 -0.22 3 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.21 0.10 0.07 4 6 -0.00 -0.00 0.00 -0.07 0.03 0.17 -0.02 0.02 0.07 5 6 0.00 -0.00 -0.00 0.11 -0.01 -0.16 -0.16 -0.05 0.03 6 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.03 -0.01 -0.02 7 6 -0.00 -0.00 0.00 -0.07 0.04 0.16 -0.02 -0.04 -0.09 8 6 0.00 -0.00 -0.00 0.11 -0.02 -0.16 0.02 -0.00 -0.03 9 1 -0.00 -0.00 -0.01 -0.05 -0.16 -0.42 -0.06 -0.09 -0.18 10 1 -0.01 0.00 0.00 -0.40 -0.06 0.19 -0.04 -0.04 -0.10 11 7 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 0.02 0.02 12 6 0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.01 0.01 13 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 15 6 -0.03 -0.00 -0.04 -0.00 0.00 0.00 0.00 0.01 -0.00 16 6 0.06 0.00 0.08 -0.00 0.00 -0.00 0.01 -0.02 -0.01 17 6 -0.07 -0.01 -0.09 0.01 0.01 0.00 -0.01 -0.01 0.01 18 6 0.05 0.00 0.06 -0.00 -0.00 -0.01 -0.01 0.01 0.01 19 1 -0.25 -0.01 -0.34 0.03 0.00 0.03 -0.01 0.06 -0.00 20 1 0.38 0.03 0.53 -0.01 0.01 -0.02 -0.02 -0.00 0.02 21 1 -0.31 -0.02 -0.43 0.00 0.00 0.01 0.03 -0.01 -0.02 22 1 0.17 0.03 0.23 -0.00 -0.00 0.00 0.00 0.05 -0.01 23 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.01 0.03 -0.04 0.01 -0.06 0.06 0.05 0.00 -0.06 27 1 -0.00 -0.00 -0.01 -0.02 -0.17 -0.39 -0.26 -0.07 -0.11 28 1 -0.01 0.00 0.00 -0.46 -0.07 0.20 -0.30 -0.08 0.11 29 1 0.00 0.00 -0.00 0.03 0.00 -0.02 -0.26 -0.04 0.12 30 1 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.26 0.00 0.15 31 1 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.24 -0.05 0.16 46 47 48 A A A Frequencies -- 1062.6120 1095.7368 1132.5311 Red. masses -- 2.4778 3.6449 1.2995 Frc consts -- 1.6484 2.5784 0.9821 IR Inten -- 0.9681 7.0539 9.9906 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 0.01 0.01 0.02 2 8 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 4 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.04 0.03 0.06 5 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.01 6 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 -0.04 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.04 0.06 8 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.07 -0.03 -0.01 9 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.26 -0.18 -0.30 10 1 -0.00 0.01 -0.01 0.02 -0.01 -0.00 0.44 0.13 0.05 11 7 -0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.01 12 6 0.01 0.04 -0.00 0.01 0.02 0.03 -0.00 -0.01 0.00 13 6 -0.03 -0.03 0.01 0.08 -0.05 -0.08 -0.00 0.00 0.01 14 6 -0.02 -0.06 0.02 0.19 0.19 -0.14 0.00 0.01 -0.00 15 6 -0.07 -0.07 0.05 -0.16 -0.03 0.10 0.00 -0.00 -0.00 16 6 -0.11 0.17 0.08 0.06 -0.07 -0.03 -0.00 -0.00 0.00 17 6 0.12 0.11 -0.09 0.09 0.05 -0.07 0.00 -0.00 -0.00 18 6 0.10 -0.10 -0.07 -0.18 0.00 0.14 -0.00 -0.00 -0.00 19 1 0.08 -0.53 -0.03 -0.19 -0.03 0.15 0.00 -0.01 0.00 20 1 0.27 -0.01 -0.20 0.33 -0.18 -0.24 -0.00 0.00 0.00 21 1 -0.32 0.08 0.22 0.22 0.02 -0.18 -0.01 -0.01 0.01 22 1 -0.09 -0.54 0.12 -0.16 -0.58 0.21 0.00 -0.02 0.00 23 7 0.01 0.01 -0.01 -0.02 -0.04 0.03 -0.00 -0.00 0.00 24 8 0.01 -0.00 -0.01 -0.08 0.03 0.03 -0.00 0.00 0.00 25 8 -0.01 0.02 0.00 0.04 -0.05 -0.01 0.00 -0.00 -0.00 26 1 0.01 0.01 0.05 -0.04 0.12 -0.02 0.01 0.00 -0.04 27 1 -0.01 -0.00 0.00 0.01 0.01 0.03 -0.28 -0.19 -0.36 28 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.52 0.17 0.02 29 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.10 0.01 -0.06 30 1 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.06 -0.01 -0.01 31 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.06 -0.03 -0.00 49 50 51 A A A Frequencies -- 1160.7770 1170.6887 1181.9113 Red. masses -- 2.2614 1.2729 1.4645 Frc consts -- 1.7952 1.0278 1.2053 IR Inten -- 21.4041 0.9938 20.5487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.12 -0.04 0.02 0.00 -0.01 2 8 0.01 0.00 -0.00 0.02 -0.06 0.02 -0.03 -0.01 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 4 6 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.02 0.01 0.04 5 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.04 6 6 0.06 0.03 0.03 0.00 0.00 -0.00 -0.10 -0.04 -0.06 7 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.02 8 6 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.04 9 1 -0.00 0.01 0.05 0.00 -0.01 0.00 -0.11 -0.13 -0.26 10 1 -0.17 -0.04 0.02 -0.00 0.00 -0.00 0.49 0.12 -0.05 11 7 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.01 0.02 0.02 12 6 -0.02 -0.02 -0.03 -0.00 -0.00 0.00 0.04 0.03 0.01 13 6 -0.07 0.09 0.07 0.00 -0.00 -0.00 0.01 -0.06 -0.02 14 6 0.05 0.21 -0.06 -0.00 -0.00 0.00 0.02 0.03 -0.02 15 6 0.10 0.01 -0.08 -0.00 -0.00 0.00 0.00 0.05 -0.00 16 6 -0.02 -0.07 0.02 0.00 0.00 -0.00 -0.03 -0.04 0.02 17 6 -0.03 0.02 0.02 0.00 -0.00 -0.00 0.01 0.02 -0.01 18 6 0.01 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.03 -0.60 0.06 0.00 0.00 -0.00 -0.00 -0.06 -0.01 20 1 -0.30 0.27 0.21 0.00 -0.00 -0.00 0.02 0.02 -0.01 21 1 -0.33 -0.24 0.24 0.00 0.00 -0.00 -0.32 -0.20 0.24 22 1 0.12 -0.14 -0.05 -0.00 -0.00 0.00 0.02 0.36 -0.04 23 7 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 8 -0.03 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 25 8 0.03 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 26 1 -0.01 -0.09 0.07 -0.00 0.00 -0.00 0.08 -0.00 -0.01 27 1 -0.04 -0.05 -0.09 -0.00 -0.00 -0.00 0.18 0.19 0.35 28 1 -0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.28 -0.07 0.06 29 1 0.00 -0.00 -0.00 0.08 -0.26 0.09 -0.01 0.00 0.02 30 1 -0.01 -0.00 0.00 -0.48 -0.20 0.42 -0.00 -0.01 -0.00 31 1 -0.00 -0.00 0.00 0.59 -0.12 -0.31 -0.00 -0.00 -0.01 52 53 54 A A A Frequencies -- 1188.1512 1201.0603 1203.5973 Red. masses -- 1.1788 1.7902 1.4456 Frc consts -- 0.9805 1.5215 1.2339 IR Inten -- 2.5622 12.4617 13.4768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.01 0.01 0.01 0.04 0.06 0.13 2 8 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.06 3 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.04 -0.07 4 6 0.02 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.01 -0.00 5 6 -0.00 -0.01 -0.03 0.01 0.02 0.03 0.03 0.01 0.00 6 6 0.03 0.01 0.02 0.07 0.03 0.04 0.01 -0.00 -0.01 7 6 -0.02 -0.00 0.01 0.04 0.01 -0.00 -0.00 0.01 0.03 8 6 0.00 0.01 0.02 -0.05 -0.02 -0.01 -0.01 0.01 0.02 9 1 0.10 0.10 0.18 -0.18 -0.14 -0.22 0.09 0.09 0.19 10 1 -0.28 -0.07 0.03 0.19 0.05 -0.01 0.01 0.02 0.03 11 7 -0.01 -0.00 -0.01 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 12 6 -0.01 0.02 0.01 -0.04 -0.06 -0.03 -0.00 0.01 0.00 13 6 0.02 -0.04 -0.02 -0.05 0.16 0.05 0.01 -0.02 -0.01 14 6 0.02 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 15 6 -0.01 0.04 0.01 0.03 -0.04 -0.02 -0.01 0.01 0.00 16 6 -0.04 -0.03 0.03 -0.02 0.01 0.01 0.00 -0.00 -0.00 17 6 0.03 -0.01 -0.02 0.02 -0.09 -0.01 -0.00 0.01 0.00 18 6 -0.01 0.01 0.00 -0.01 0.07 0.00 0.00 -0.01 -0.00 19 1 0.01 0.19 -0.02 -0.00 0.26 -0.01 0.00 -0.01 0.00 20 1 0.29 -0.25 -0.20 0.41 -0.46 -0.27 -0.03 0.04 0.02 21 1 -0.41 -0.23 0.31 -0.14 -0.06 0.10 0.00 -0.00 0.00 22 1 0.00 0.42 -0.04 0.03 -0.23 0.00 -0.01 0.05 -0.00 23 7 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 24 8 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.05 0.06 0.01 -0.04 -0.08 -0.02 -0.01 0.02 0.00 27 1 -0.11 -0.10 -0.21 0.08 0.06 0.13 0.08 0.05 0.08 28 1 0.22 0.06 -0.03 -0.34 -0.11 0.00 -0.08 -0.02 -0.00 29 1 -0.01 -0.00 0.00 0.06 0.01 -0.04 0.59 0.04 -0.41 30 1 0.02 0.00 0.01 -0.06 -0.01 -0.01 -0.41 -0.06 -0.09 31 1 0.01 0.01 0.00 -0.05 -0.03 -0.01 -0.35 -0.22 -0.03 55 56 57 A A A Frequencies -- 1218.3863 1270.2409 1293.9252 Red. masses -- 2.6128 4.6136 2.0232 Frc consts -- 2.2852 4.3859 1.9958 IR Inten -- 43.1620 288.1248 1.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.13 0.04 -0.02 0.00 0.00 0.00 2 8 -0.01 -0.00 -0.00 -0.22 -0.09 -0.06 -0.00 -0.00 -0.00 3 6 0.03 0.02 0.02 0.34 0.13 0.04 -0.00 0.00 0.01 4 6 -0.02 -0.03 -0.07 -0.00 0.01 0.03 0.00 -0.00 -0.01 5 6 0.01 0.02 0.03 -0.07 0.01 0.10 -0.00 -0.00 -0.00 6 6 0.22 0.10 0.12 0.05 -0.02 -0.12 0.01 0.01 0.02 7 6 0.06 0.02 0.00 -0.11 -0.06 -0.07 0.01 0.00 -0.00 8 6 -0.10 -0.03 0.00 0.07 0.08 0.15 -0.01 -0.00 -0.00 9 1 -0.31 -0.22 -0.33 -0.11 -0.11 -0.17 -0.01 -0.01 -0.01 10 1 0.03 0.01 0.01 -0.42 -0.14 -0.06 -0.01 -0.00 -0.00 11 7 -0.05 -0.05 -0.05 -0.00 0.01 0.02 -0.01 -0.02 -0.01 12 6 -0.06 0.05 0.02 0.01 -0.01 -0.00 0.01 0.08 0.00 13 6 0.06 -0.12 -0.06 -0.00 0.00 0.01 -0.13 -0.19 0.09 14 6 0.02 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.06 0.00 15 6 -0.04 0.02 0.03 0.00 0.00 -0.00 0.03 0.08 -0.03 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.01 17 6 -0.01 0.06 0.00 0.00 -0.00 -0.00 0.06 -0.02 -0.04 18 6 -0.00 -0.04 0.00 0.00 0.01 -0.00 0.05 0.05 -0.04 19 1 0.00 -0.09 0.02 -0.00 0.01 -0.01 0.10 0.71 -0.11 20 1 -0.15 0.20 0.10 0.01 -0.01 -0.00 -0.15 0.18 0.10 21 1 0.06 0.03 -0.03 0.00 0.00 -0.00 -0.07 -0.07 0.05 22 1 -0.04 0.32 -0.01 0.00 -0.02 0.00 0.01 -0.54 0.04 23 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 25 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 26 1 -0.32 0.31 0.08 0.04 -0.02 -0.04 0.07 -0.03 0.05 27 1 -0.03 -0.07 -0.07 -0.32 -0.17 -0.27 -0.01 -0.01 -0.01 28 1 -0.41 -0.15 -0.04 -0.09 -0.01 0.05 -0.02 -0.01 -0.01 29 1 -0.04 0.00 0.04 0.08 0.03 0.01 0.01 0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.30 -0.10 -0.06 -0.01 -0.00 -0.00 31 1 -0.01 0.00 0.00 -0.30 -0.13 -0.05 -0.01 -0.00 -0.00 58 59 60 A A A Frequencies -- 1318.8663 1332.8514 1337.4285 Red. masses -- 6.7491 1.3501 3.8685 Frc consts -- 6.9167 1.4131 4.0769 IR Inten -- 106.8968 1.8772 26.2599 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 2 8 -0.11 -0.07 -0.08 -0.01 0.01 0.03 0.02 0.01 0.02 3 6 -0.02 0.10 0.32 0.06 -0.02 -0.10 0.01 -0.02 -0.07 4 6 0.24 0.07 -0.04 0.03 0.01 0.00 -0.03 -0.01 0.01 5 6 -0.10 -0.09 -0.18 0.03 0.02 0.04 0.02 0.01 0.03 6 6 -0.24 0.04 0.32 -0.04 0.01 0.07 0.03 -0.00 -0.03 7 6 0.18 0.01 -0.13 -0.06 -0.02 -0.00 -0.03 -0.00 0.02 8 6 -0.02 -0.06 -0.16 -0.01 -0.01 -0.01 -0.00 0.01 0.02 9 1 0.13 0.08 0.06 0.23 0.21 0.37 0.03 0.04 0.08 10 1 0.07 -0.03 -0.13 0.47 0.13 -0.04 0.07 0.03 0.01 11 7 0.02 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 12 6 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 13 6 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.12 -0.01 0.09 14 6 0.04 -0.05 -0.02 -0.01 0.01 0.01 0.19 -0.17 -0.13 15 6 0.00 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.15 -0.01 16 6 -0.04 -0.01 0.03 0.01 0.00 -0.01 -0.16 -0.06 0.12 17 6 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.09 -0.11 -0.06 18 6 -0.00 0.05 0.01 0.00 -0.01 0.00 -0.01 0.21 -0.01 19 1 -0.04 -0.22 0.02 0.00 0.04 -0.01 -0.08 -0.60 0.08 20 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.00 0.03 21 1 0.09 0.06 -0.07 -0.02 -0.02 0.02 0.36 0.21 -0.27 22 1 0.00 0.06 -0.00 -0.00 -0.03 0.00 0.01 0.25 -0.02 23 7 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.03 0.02 -0.01 24 8 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.05 -0.01 0.02 25 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 26 1 -0.02 -0.02 0.10 -0.02 0.01 0.03 0.11 -0.11 -0.03 27 1 -0.14 -0.12 -0.25 -0.25 -0.21 -0.42 -0.03 -0.02 -0.05 28 1 -0.11 -0.05 -0.01 -0.42 -0.12 0.04 -0.07 -0.02 0.01 29 1 0.24 0.03 -0.12 -0.03 -0.01 0.00 -0.03 -0.01 0.01 30 1 -0.28 -0.06 -0.06 0.06 0.00 0.02 0.05 0.01 0.02 31 1 -0.25 -0.14 -0.04 0.04 0.04 0.01 0.04 0.03 0.01 61 62 63 A A A Frequencies -- 1361.9464 1421.1937 1450.3649 Red. masses -- 11.1446 1.3027 3.0684 Frc consts -- 12.1797 1.5503 3.8030 IR Inten -- 243.1237 15.6062 2.2588 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 -0.01 -0.01 -0.02 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 0.03 3 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.08 -0.01 -0.10 4 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.17 0.08 0.09 5 6 0.01 0.00 0.00 -0.00 0.00 0.01 -0.16 -0.06 -0.03 6 6 -0.00 -0.01 -0.03 0.03 0.02 0.01 0.05 -0.03 -0.14 7 6 -0.01 -0.00 0.01 0.02 0.01 0.00 0.14 0.08 0.09 8 6 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.16 -0.07 -0.06 9 1 -0.00 -0.00 -0.01 -0.03 -0.01 -0.01 0.10 0.17 0.39 10 1 -0.02 0.00 0.01 -0.05 -0.01 0.01 -0.43 -0.08 0.16 11 7 0.03 0.01 0.02 -0.07 -0.03 -0.03 0.00 0.01 0.03 12 6 0.00 -0.04 -0.01 -0.02 0.08 0.03 -0.01 -0.01 -0.00 13 6 0.02 0.03 -0.03 0.02 -0.00 0.01 0.00 0.01 -0.00 14 6 -0.11 -0.07 0.09 0.01 0.01 -0.01 0.00 -0.01 0.00 15 6 0.02 0.03 -0.01 -0.01 -0.04 0.01 -0.00 0.01 0.00 16 6 0.02 -0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.00 17 6 -0.00 -0.00 0.00 -0.02 0.03 0.01 0.01 -0.01 -0.01 18 6 -0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.00 19 1 -0.01 0.10 -0.02 0.02 0.02 0.00 -0.00 0.02 0.00 20 1 -0.03 0.02 0.02 0.06 -0.04 -0.04 -0.04 0.03 0.03 21 1 -0.05 -0.05 0.04 0.05 0.03 -0.04 -0.04 -0.02 0.03 22 1 -0.01 -0.34 0.00 0.00 0.14 -0.01 -0.01 -0.03 0.01 23 7 0.29 0.49 -0.27 0.02 0.02 -0.01 0.00 -0.00 0.00 24 8 -0.35 -0.00 0.16 -0.02 0.00 0.01 0.00 0.00 -0.00 25 8 0.13 -0.38 0.05 0.00 -0.02 0.00 -0.00 0.00 -0.00 26 1 -0.25 0.24 0.02 0.70 -0.63 -0.20 -0.04 0.06 -0.04 27 1 0.02 0.04 0.04 -0.03 -0.02 -0.03 0.02 0.11 0.31 28 1 0.05 0.02 -0.00 -0.07 -0.02 -0.00 -0.44 -0.10 0.16 29 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.07 -0.01 -0.10 30 1 0.01 0.00 0.01 0.01 0.01 -0.01 0.11 0.01 0.08 31 1 0.01 0.01 0.00 0.01 -0.00 -0.00 0.08 0.10 0.05 64 65 66 A A A Frequencies -- 1474.7079 1475.5607 1493.6385 Red. masses -- 1.5255 1.5186 1.0460 Frc consts -- 1.9546 1.9481 1.3749 IR Inten -- 9.8666 10.7765 8.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.04 -0.07 -0.01 0.04 0.02 -0.05 0.02 2 8 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 4 6 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 5 6 0.01 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 7 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.00 -0.00 8 6 0.02 0.02 0.03 0.02 0.01 0.02 -0.00 0.00 -0.00 9 1 -0.08 -0.07 -0.13 -0.06 -0.05 -0.10 0.01 -0.02 0.01 10 1 -0.05 -0.02 -0.02 -0.05 -0.02 -0.01 0.00 0.00 -0.00 11 7 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 12 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 13 6 0.05 0.05 -0.03 -0.05 -0.05 0.03 -0.00 0.00 0.00 14 6 -0.00 -0.07 0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 15 6 -0.03 0.08 0.02 0.03 -0.07 -0.02 -0.00 0.00 -0.00 16 6 0.05 0.03 -0.03 -0.05 -0.03 0.04 -0.00 -0.00 0.00 17 6 0.04 -0.08 -0.03 -0.04 0.08 0.03 0.00 0.00 -0.00 18 6 -0.04 0.01 0.03 0.04 -0.01 -0.03 0.00 -0.00 0.00 19 1 -0.05 -0.01 0.04 0.05 -0.00 -0.04 -0.00 0.00 -0.00 20 1 -0.22 0.16 0.16 0.23 -0.16 -0.16 -0.00 0.00 0.00 21 1 -0.28 -0.14 0.21 0.28 0.14 -0.21 0.00 0.00 -0.00 22 1 -0.05 -0.22 0.05 0.05 0.20 -0.05 -0.00 0.00 -0.00 23 7 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 24 8 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 25 8 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 26 1 0.09 -0.09 -0.04 -0.11 0.11 0.05 -0.00 0.00 0.00 27 1 -0.06 -0.04 -0.08 -0.04 -0.02 -0.04 0.00 -0.00 0.00 28 1 -0.06 -0.02 -0.01 -0.05 -0.02 0.00 0.00 -0.00 0.00 29 1 0.32 -0.02 -0.33 0.32 -0.02 -0.34 -0.20 0.65 -0.23 30 1 0.35 0.21 -0.17 0.35 0.21 -0.16 -0.42 -0.13 -0.21 31 1 0.43 -0.06 -0.08 0.43 -0.05 -0.07 0.38 0.26 0.16 67 68 69 A A A Frequencies -- 1504.7985 1505.5288 1535.1808 Red. masses -- 1.0575 2.4620 2.3653 Frc consts -- 1.4108 3.2879 3.2844 IR Inten -- 42.4206 7.6633 171.3328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.00 -0.00 0.00 -0.03 -0.00 0.01 2 8 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 3 6 0.01 0.01 0.01 0.01 0.01 0.01 0.15 0.06 0.04 4 6 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 -0.11 -0.02 0.06 5 6 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.05 -0.06 -0.13 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.06 0.07 7 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.12 -0.03 0.04 8 6 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.04 -0.10 9 1 -0.01 -0.02 -0.03 0.02 0.01 0.02 0.24 0.19 0.31 10 1 0.02 0.00 -0.01 0.05 0.02 -0.01 0.39 0.13 0.00 11 7 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.01 -0.01 12 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.00 13 6 0.00 0.00 -0.00 -0.10 0.11 0.07 0.01 -0.01 -0.00 14 6 -0.00 -0.00 -0.00 0.12 -0.01 -0.09 -0.01 -0.01 0.00 15 6 -0.00 -0.00 0.00 -0.04 -0.15 0.04 -0.00 0.02 0.00 16 6 0.00 0.00 -0.00 -0.02 0.10 0.01 0.01 -0.01 -0.01 17 6 -0.00 -0.00 0.00 0.09 -0.02 -0.06 -0.02 0.00 0.01 18 6 -0.00 -0.00 0.00 -0.02 -0.15 0.03 0.00 0.01 -0.00 19 1 -0.00 0.00 -0.00 0.03 0.62 -0.05 0.00 -0.06 0.01 20 1 -0.00 -0.00 0.00 -0.26 0.32 0.17 0.03 -0.04 -0.02 21 1 -0.00 -0.00 0.00 -0.00 0.13 -0.00 -0.02 -0.03 0.02 22 1 -0.00 -0.00 0.00 -0.01 0.49 -0.03 -0.01 -0.05 0.01 23 7 0.00 -0.00 -0.00 0.06 -0.02 -0.01 0.02 -0.01 -0.01 24 8 -0.00 0.00 0.00 -0.05 0.00 0.02 -0.01 0.00 0.00 25 8 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 26 1 0.01 -0.01 0.00 -0.08 0.04 0.05 0.03 -0.06 -0.01 27 1 0.01 0.00 0.00 0.02 0.02 0.03 0.27 0.18 0.36 28 1 0.05 0.01 -0.01 0.04 0.01 0.00 0.38 0.14 0.03 29 1 0.27 -0.02 -0.30 0.02 -0.00 -0.02 0.09 -0.01 -0.10 30 1 0.12 -0.15 0.61 0.02 0.02 -0.02 0.13 0.10 -0.13 31 1 -0.09 0.51 0.38 0.03 -0.01 -0.01 0.18 -0.07 -0.07 70 71 72 A A A Frequencies -- 1563.5102 1603.6397 1608.4694 Red. masses -- 9.1157 6.3622 5.5180 Frc consts -- 13.1293 9.6399 8.4112 IR Inten -- 269.5904 21.4607 36.1505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.00 2 8 0.01 0.00 0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.01 3 6 -0.03 -0.01 -0.01 -0.13 0.08 0.35 -0.02 0.01 0.05 4 6 0.02 0.01 -0.01 0.10 -0.02 -0.16 0.02 -0.00 -0.02 5 6 0.01 0.01 0.02 0.03 0.08 0.24 0.00 0.01 0.04 6 6 -0.03 -0.01 -0.01 0.15 -0.05 -0.27 0.01 -0.01 -0.05 7 6 0.02 0.00 -0.01 -0.16 0.00 0.15 -0.02 0.00 0.02 8 6 0.01 0.01 0.02 -0.00 -0.10 -0.27 0.00 -0.01 -0.04 9 1 -0.05 -0.04 -0.06 0.33 0.20 0.24 0.05 0.02 0.03 10 1 -0.07 -0.02 -0.00 0.26 0.13 0.13 0.03 0.02 0.02 11 7 0.02 0.00 0.01 -0.01 0.01 0.02 0.05 -0.01 0.01 12 6 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.03 0.03 -0.01 13 6 -0.08 -0.06 0.05 0.03 0.02 -0.02 -0.17 -0.11 0.12 14 6 0.01 -0.01 -0.01 -0.03 0.00 0.02 0.15 -0.03 -0.10 15 6 -0.01 0.08 0.00 0.02 0.03 -0.02 -0.13 -0.15 0.10 16 6 0.10 -0.05 -0.07 -0.05 -0.03 0.04 0.27 0.17 -0.21 17 6 -0.17 0.12 0.12 0.02 0.02 -0.02 -0.15 -0.06 0.11 18 6 0.08 -0.01 -0.06 -0.01 -0.04 0.01 0.08 0.19 -0.07 19 1 0.08 -0.17 -0.05 -0.00 0.07 0.00 0.05 -0.36 -0.02 20 1 0.29 -0.32 -0.20 0.01 0.03 -0.01 -0.01 -0.22 0.02 21 1 -0.02 -0.13 0.02 0.08 0.04 -0.06 -0.43 -0.21 0.33 22 1 -0.02 -0.15 0.01 0.02 -0.04 -0.01 -0.14 0.17 0.09 23 7 0.47 -0.35 -0.13 0.02 -0.02 -0.00 -0.08 0.09 0.02 24 8 -0.25 0.05 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.01 25 8 -0.13 0.23 -0.00 -0.01 0.01 -0.00 0.03 -0.05 -0.00 26 1 -0.16 0.13 0.08 0.00 0.02 -0.06 -0.09 0.07 0.04 27 1 -0.05 -0.04 -0.07 -0.25 -0.13 -0.21 -0.05 -0.02 -0.04 28 1 -0.07 -0.02 -0.00 -0.10 -0.08 -0.16 -0.03 -0.02 -0.02 29 1 -0.02 0.00 0.02 0.09 0.00 -0.07 0.01 0.00 -0.01 30 1 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 31 1 -0.02 -0.00 0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1640.1999 1643.7173 1689.6920 Red. masses -- 6.0566 6.1368 10.9447 Frc consts -- 9.6000 9.7689 18.4107 IR Inten -- 55.7316 12.6413 85.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.14 -0.05 -0.02 -0.14 -0.05 -0.02 0.04 0.02 0.01 4 6 0.22 0.08 0.02 0.22 0.08 0.02 -0.07 -0.03 -0.01 5 6 -0.15 -0.08 -0.10 -0.15 -0.08 -0.10 0.04 0.03 0.03 6 6 0.14 0.05 0.02 0.14 0.04 0.01 0.04 0.02 0.04 7 6 -0.21 -0.08 -0.01 -0.21 -0.07 -0.01 0.09 0.03 0.01 8 6 0.14 0.08 0.10 0.14 0.08 0.09 -0.06 -0.03 -0.04 9 1 -0.05 -0.10 -0.22 -0.05 -0.09 -0.21 0.01 0.04 0.08 10 1 0.27 0.07 -0.06 0.26 0.07 -0.05 -0.08 -0.03 0.04 11 7 -0.06 0.01 -0.01 -0.05 0.01 -0.00 -0.56 0.14 -0.03 12 6 0.06 -0.04 -0.01 0.03 -0.01 0.01 0.62 -0.27 -0.04 13 6 -0.07 0.12 0.04 0.06 -0.13 -0.04 -0.08 0.01 0.03 14 6 0.12 -0.17 -0.08 -0.13 0.18 0.08 0.00 0.03 -0.00 15 6 -0.03 0.20 0.01 0.03 -0.21 -0.01 -0.00 -0.05 0.01 16 6 0.04 -0.09 -0.02 -0.04 0.10 0.02 0.02 0.02 -0.02 17 6 -0.11 0.16 0.07 0.11 -0.17 -0.07 -0.01 -0.02 0.01 18 6 0.04 -0.19 -0.02 -0.03 0.21 0.01 0.03 0.04 -0.01 19 1 0.08 0.25 -0.07 -0.07 -0.27 0.07 -0.01 -0.05 -0.04 20 1 0.21 -0.13 -0.15 -0.21 0.12 0.14 0.00 -0.04 -0.01 21 1 0.03 -0.12 -0.01 -0.03 0.12 0.02 -0.03 0.00 0.02 22 1 -0.06 -0.25 0.06 0.06 0.25 -0.06 0.00 0.04 -0.00 23 7 -0.08 0.06 0.03 0.08 -0.05 -0.03 0.00 0.00 -0.00 24 8 0.04 -0.01 -0.01 -0.04 0.01 0.02 -0.00 0.00 0.00 25 8 0.02 -0.02 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 26 1 -0.01 0.01 0.03 0.00 0.03 -0.01 0.04 0.28 0.20 27 1 0.04 0.07 0.23 0.04 0.07 0.22 0.01 -0.05 -0.05 28 1 -0.29 -0.08 0.07 -0.28 -0.08 0.07 0.08 0.02 -0.03 29 1 -0.02 0.01 0.04 -0.02 0.01 0.04 0.00 -0.00 -0.01 30 1 -0.05 -0.04 0.04 -0.05 -0.04 0.03 0.01 0.01 -0.01 31 1 -0.07 0.02 0.02 -0.07 0.01 0.01 0.02 -0.01 -0.01 76 77 78 A A A Frequencies -- 3004.0613 3060.4638 3104.9701 Red. masses -- 1.0345 1.1061 1.0870 Frc consts -- 5.5007 6.1043 6.1743 IR Inten -- 67.5314 34.8086 14.5106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.04 0.03 -0.09 0.03 -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 0.00 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 0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.71 0.60 0.37 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 -0.18 -0.13 -0.19 -0.00 -0.03 -0.00 0.00 0.00 0.00 30 1 -0.23 0.59 0.17 -0.24 0.64 0.21 -0.00 0.00 0.00 31 1 0.09 -0.41 0.55 -0.09 0.39 -0.56 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3130.1118 3175.9121 3176.8255 Red. masses -- 1.0991 1.0875 1.0877 Frc consts -- 6.3445 6.4628 6.4675 IR Inten -- 21.3832 1.3962 8.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.07 -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 -0.01 -0.05 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.03 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 -0.01 -0.04 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 9 1 0.02 0.00 -0.01 0.00 0.00 -0.00 0.14 0.01 -0.10 10 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.17 0.46 11 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.03 -0.06 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.21 0.03 0.15 -0.01 0.00 0.01 20 1 -0.00 -0.00 0.00 0.39 0.65 -0.32 0.01 0.02 -0.01 21 1 0.00 -0.00 -0.00 0.17 -0.45 -0.10 0.00 -0.01 -0.00 22 1 -0.00 0.00 0.00 -0.06 0.01 0.04 -0.00 0.00 0.00 23 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.51 0.07 -0.35 28 1 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 0.17 0.56 29 1 0.60 0.41 0.62 0.00 0.00 0.00 -0.00 -0.00 -0.01 30 1 -0.08 0.18 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 0.02 -0.12 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 3178.4370 3191.2514 3191.7058 Red. masses -- 1.0888 1.0920 1.0942 Frc consts -- 6.4806 6.5525 6.5676 IR Inten -- 1.9847 6.3055 3.1618 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 0.01 0.03 0.00 0.00 0.01 -0.00 -0.02 -0.06 5 6 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.05 0.01 -0.03 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.20 0.02 -0.13 -0.00 -0.00 0.00 -0.03 -0.00 0.02 10 1 -0.02 0.29 0.76 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.03 -0.07 -0.02 0.00 -0.01 -0.00 17 6 0.00 0.00 -0.00 -0.02 -0.03 0.02 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.28 0.04 0.21 -0.02 0.00 0.02 20 1 -0.01 -0.02 0.01 0.19 0.31 -0.16 0.02 0.03 -0.01 21 1 -0.01 0.02 0.00 -0.28 0.75 0.17 -0.02 0.07 0.01 22 1 0.00 -0.00 -0.00 0.14 -0.02 -0.10 0.01 -0.00 -0.01 23 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.33 -0.05 0.23 0.05 0.01 -0.03 -0.55 -0.08 0.37 28 1 0.00 -0.10 -0.31 0.00 -0.02 -0.06 0.00 0.22 0.70 29 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 0.00 -0.01 -0.00 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 85 86 87 A A A Frequencies -- 3201.6083 3203.7981 3220.8096 Red. masses -- 1.0940 1.0917 1.0928 Frc consts -- 6.6070 6.6019 6.6791 IR Inten -- 2.4520 8.9089 2.7761 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 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.07 -0.01 0.05 -0.00 0.00 0.00 9 1 0.03 0.00 -0.02 0.79 0.07 -0.53 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.01 -0.10 -0.27 0.00 -0.00 -0.00 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.01 0.05 16 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 17 6 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.06 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.71 -0.11 -0.53 -0.03 0.00 0.02 -0.03 0.01 0.02 20 1 0.18 0.31 -0.15 -0.00 -0.01 0.00 -0.02 -0.03 0.02 21 1 -0.06 0.16 0.04 0.00 -0.00 -0.00 0.06 -0.18 -0.04 22 1 0.07 -0.01 -0.05 -0.00 0.00 0.00 0.79 -0.10 -0.57 23 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.00 -0.03 -0.00 0.02 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 31 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 256.08479 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2332.577172 9180.305411 9909.511867 X 0.999994 -0.003542 0.000292 Y 0.003539 0.999927 0.011539 Z -0.000332 -0.011537 0.999933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03713 0.00943 0.00874 Rotational constants (GHZ): 0.77371 0.19659 0.18212 Zero-point vibrational energy 621656.7 (Joules/Mol) 148.57953 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.95 45.25 68.85 81.94 114.48 (Kelvin) 163.16 178.16 222.74 290.67 336.85 349.17 397.50 450.08 506.42 557.54 599.30 616.33 623.44 670.44 687.35 748.65 792.12 805.60 870.34 939.46 975.29 992.43 1029.28 1043.14 1080.99 1104.10 1167.16 1172.26 1197.67 1214.90 1251.79 1255.21 1295.14 1347.40 1371.67 1388.20 1417.78 1451.16 1475.03 1522.97 1528.86 1576.52 1629.46 1670.10 1684.36 1700.51 1709.48 1728.06 1731.71 1752.99 1827.59 1861.67 1897.55 1917.68 1924.26 1959.54 2044.78 2086.75 2121.78 2123.00 2149.01 2165.07 2166.12 2208.78 2249.54 2307.28 2314.23 2359.88 2364.94 2431.09 4322.17 4403.32 4467.36 4503.53 4569.43 4570.74 4573.06 4591.50 4592.15 4606.40 4609.55 4634.03 Zero-point correction= 0.236777 (Hartree/Particle) Thermal correction to Energy= 0.252849 Thermal correction to Enthalpy= 0.253793 Thermal correction to Gibbs Free Energy= 0.190858 Sum of electronic and zero-point Energies= -875.782065 Sum of electronic and thermal Energies= -875.765992 Sum of electronic and thermal Enthalpies= -875.765048 Sum of electronic and thermal Free Energies= -875.827984 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.665 61.316 132.459 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.521 Rotational 0.889 2.981 33.717 Vibrational 156.888 55.355 56.221 Vibration 1 0.593 1.985 6.490 Vibration 2 0.594 1.983 5.736 Vibration 3 0.595 1.978 4.904 Vibration 4 0.596 1.975 4.560 Vibration 5 0.600 1.963 3.901 Vibration 6 0.607 1.938 3.210 Vibration 7 0.610 1.929 3.040 Vibration 8 0.620 1.897 2.612 Vibration 9 0.639 1.837 2.115 Vibration 10 0.654 1.789 1.847 Vibration 11 0.659 1.775 1.783 Vibration 12 0.678 1.717 1.557 Vibration 13 0.701 1.649 1.347 Vibration 14 0.729 1.571 1.157 Vibration 15 0.756 1.497 1.010 Vibration 16 0.780 1.434 0.904 Vibration 17 0.790 1.408 0.864 Vibration 18 0.794 1.398 0.848 Vibration 19 0.823 1.326 0.749 Vibration 20 0.834 1.299 0.716 Vibration 21 0.875 1.205 0.609 Vibration 22 0.906 1.138 0.543 Vibration 23 0.916 1.118 0.524 Vibration 24 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.162813D-87 -87.788311 -202.140057 Total V=0 0.132204D+22 21.121243 48.633460 Vib (Bot) 0.193839-102 -102.712559 -236.504408 Vib (Bot) 1 0.962894D+01 0.983578 2.264773 Vib (Bot) 2 0.658240D+01 0.818384 1.884399 Vib (Bot) 3 0.432053D+01 0.635537 1.463377 Vib (Bot) 4 0.362727D+01 0.559580 1.288481 Vib (Bot) 5 0.258837D+01 0.413026 0.951028 Vib (Bot) 6 0.180472D+01 0.256410 0.590405 Vib (Bot) 7 0.164883D+01 0.217177 0.500068 Vib (Bot) 8 0.130796D+01 0.116593 0.268465 Vib (Bot) 9 0.986203D+00 -0.006034 -0.013893 Vib (Bot) 10 0.839741D+00 -0.075855 -0.174661 Vib (Bot) 11 0.806960D+00 -0.093148 -0.214481 Vib (Bot) 12 0.697263D+00 -0.156604 -0.360593 Vib (Bot) 13 0.603484D+00 -0.219334 -0.505036 Vib (Bot) 14 0.523497D+00 -0.281086 -0.647224 Vib (Bot) 15 0.464119D+00 -0.333371 -0.767615 Vib (Bot) 16 0.422659D+00 -0.374010 -0.861189 Vib (Bot) 17 0.407260D+00 -0.390128 -0.898303 Vib (Bot) 18 0.401063D+00 -0.396787 -0.913636 Vib (Bot) 19 0.363202D+00 -0.439852 -1.012797 Vib (Bot) 20 0.350767D+00 -0.454982 -1.047634 Vib (Bot) 21 0.310113D+00 -0.508480 -1.170818 Vib (Bot) 22 0.284893D+00 -0.545319 -1.255642 Vib (Bot) 23 0.277601D+00 -0.556578 -1.281569 Vib (Bot) 24 0.245595D+00 -0.609780 -1.404070 Vib (V=0) 0.157397D+07 6.196996 14.269110 Vib (V=0) 1 0.101419D+02 1.006120 2.316676 Vib (V=0) 2 0.710136D+01 0.851342 1.960286 Vib (V=0) 3 0.484936D+01 0.685685 1.578847 Vib (V=0) 4 0.416157D+01 0.619258 1.425893 Vib (V=0) 5 0.313622D+01 0.496406 1.143018 Vib (V=0) 6 0.237270D+01 0.375243 0.864029 Vib (V=0) 7 0.222298D+01 0.346935 0.798847 Vib (V=0) 8 0.190027D+01 0.278815 0.641994 Vib (V=0) 9 0.160571D+01 0.205667 0.473566 Vib (V=0) 10 0.147733D+01 0.169476 0.390233 Vib (V=0) 11 0.144931D+01 0.161160 0.371086 Vib (V=0) 12 0.135801D+01 0.132902 0.306018 Vib (V=0) 13 0.128370D+01 0.108465 0.249750 Vib (V=0) 14 0.122391D+01 0.087750 0.202052 Vib (V=0) 15 0.118221D+01 0.072694 0.167383 Vib (V=0) 16 0.115471D+01 0.062472 0.143846 Vib (V=0) 17 0.114487D+01 0.058757 0.135293 Vib (V=0) 18 0.114098D+01 0.057277 0.131885 Vib (V=0) 19 0.111799D+01 0.048439 0.111535 Vib (V=0) 20 0.111077D+01 0.045623 0.105051 Vib (V=0) 21 0.108836D+01 0.036773 0.084674 Vib (V=0) 22 0.107547D+01 0.031598 0.072756 Vib (V=0) 23 0.107189D+01 0.030152 0.069427 Vib (V=0) 24 0.105706D+01 0.024100 0.055493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.161076D+09 8.207030 18.897384 Rotational 0.521457D+07 6.717218 15.466967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001787 0.000001064 -0.000000827 2 8 0.000003231 -0.000001966 0.000004424 3 6 -0.000001435 -0.000003656 -0.000011714 4 6 0.000006472 0.000002200 0.000007420 5 6 -0.000009965 0.000003797 -0.000001265 6 6 -0.000014630 -0.000001857 -0.000013408 7 6 0.000010383 0.000001837 0.000010557 8 6 -0.000010290 -0.000000754 0.000000431 9 1 0.000000765 0.000001611 -0.000001507 10 1 -0.000001345 -0.000000336 -0.000001348 11 7 0.000019379 -0.000000073 0.000007660 12 6 -0.000016521 -0.000006653 0.000001161 13 6 0.000010734 0.000009261 0.000000690 14 6 0.000006123 0.000007699 -0.000004179 15 6 -0.000008806 -0.000012122 0.000000779 16 6 0.000001877 0.000005253 0.000008647 17 6 0.000005925 0.000003379 -0.000009279 18 6 -0.000010233 -0.000011007 0.000001602 19 1 0.000000996 0.000001883 -0.000000495 20 1 -0.000000863 -0.000000461 0.000000807 21 1 -0.000000271 -0.000001152 -0.000001178 22 1 0.000000475 0.000001581 -0.000001324 23 7 -0.000003158 -0.000007528 -0.000007932 24 8 0.000001943 0.000005579 0.000007356 25 8 0.000000507 0.000002106 0.000001575 26 1 0.000003579 0.000002464 0.000001639 27 1 0.000002549 -0.000000622 0.000000399 28 1 -0.000000843 -0.000000132 -0.000000550 29 1 0.000000108 -0.000000796 0.000000165 30 1 0.000001046 -0.000000166 -0.000000107 31 1 0.000000481 -0.000000431 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019379 RMS 0.000005844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014971 RMS 0.000002799 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 --- 0.00198 0.00367 0.00703 0.01007 0.01284 Eigenvalues --- 0.01638 0.01695 0.01714 0.01725 0.01800 Eigenvalues --- 0.01866 0.02007 0.02115 0.02226 0.02416 Eigenvalues --- 0.02505 0.02542 0.02585 0.02687 0.02704 Eigenvalues --- 0.02810 0.02847 0.03041 0.03835 0.05085 Eigenvalues --- 0.08634 0.08698 0.10923 0.10928 0.11178 Eigenvalues --- 0.11471 0.11601 0.11657 0.12341 0.12426 Eigenvalues --- 0.12535 0.12938 0.13301 0.16592 0.17171 Eigenvalues --- 0.17598 0.18289 0.18499 0.18633 0.19000 Eigenvalues --- 0.19260 0.19530 0.19550 0.19919 0.22076 Eigenvalues --- 0.22980 0.23387 0.26289 0.27003 0.27489 Eigenvalues --- 0.30762 0.32372 0.32466 0.32571 0.33741 Eigenvalues --- 0.34222 0.34967 0.35552 0.35649 0.35770 Eigenvalues --- 0.35820 0.36055 0.36109 0.36142 0.36849 Eigenvalues --- 0.37225 0.37784 0.39195 0.40480 0.41460 Eigenvalues --- 0.42560 0.44729 0.44916 0.46040 0.46210 Eigenvalues --- 0.49046 0.49474 0.50721 0.52517 0.56310 Eigenvalues --- 0.73354 0.75266 Angle between quadratic step and forces= 68.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68270 -0.00000 0.00000 0.00000 0.00000 2.68270 R2 2.05584 -0.00000 0.00000 -0.00000 -0.00000 2.05584 R3 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R4 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R5 2.57988 -0.00001 0.00000 -0.00002 -0.00002 2.57986 R6 2.64084 0.00001 0.00000 0.00002 0.00002 2.64086 R7 2.63663 -0.00000 0.00000 -0.00002 -0.00002 2.63661 R8 2.61362 -0.00001 0.00000 -0.00002 -0.00002 2.61360 R9 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R10 2.65072 0.00000 0.00000 0.00001 0.00001 2.65073 R11 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R12 2.63499 -0.00001 0.00000 -0.00003 -0.00003 2.63496 R13 2.66187 0.00001 0.00000 0.00006 0.00006 2.66193 R14 2.62955 0.00001 0.00000 0.00003 0.00003 2.62957 R15 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R16 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R17 2.39863 -0.00000 0.00000 0.00000 0.00000 2.39863 R18 2.82625 -0.00001 0.00000 -0.00004 -0.00004 2.82621 R19 2.05790 0.00000 0.00000 0.00001 0.00001 2.05792 R20 2.64774 -0.00000 0.00000 -0.00001 -0.00001 2.64774 R21 2.64420 0.00001 0.00000 0.00003 0.00003 2.64423 R22 2.62773 0.00001 0.00000 0.00003 0.00003 2.62776 R23 2.78560 0.00000 0.00000 -0.00001 -0.00001 2.78559 R24 2.61750 -0.00000 0.00000 -0.00002 -0.00002 2.61748 R25 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R26 2.63121 0.00001 0.00000 0.00002 0.00002 2.63124 R27 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R28 2.62158 -0.00001 0.00000 -0.00003 -0.00003 2.62155 R29 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R30 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R31 2.31449 0.00001 0.00000 0.00001 0.00001 2.31451 R32 2.31893 0.00000 0.00000 0.00000 0.00000 2.31894 A1 1.84852 -0.00000 0.00000 -0.00000 -0.00000 1.84852 A2 1.94397 -0.00000 0.00000 -0.00001 -0.00001 1.94397 A3 1.94446 -0.00000 0.00000 0.00000 0.00000 1.94446 A4 1.90813 0.00000 0.00000 0.00001 0.00001 1.90815 A5 1.90773 -0.00000 0.00000 -0.00000 -0.00000 1.90772 A6 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A7 2.06526 -0.00001 0.00000 -0.00001 -0.00001 2.06524 A8 2.02321 0.00000 0.00000 -0.00001 -0.00001 2.02320 A9 2.17649 -0.00000 0.00000 0.00001 0.00001 2.17649 A10 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A11 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A12 2.07097 -0.00000 0.00000 -0.00001 -0.00001 2.07095 A13 2.10980 0.00000 0.00000 0.00001 0.00001 2.10981 A14 2.10701 -0.00000 0.00000 -0.00001 -0.00001 2.10700 A15 2.08878 0.00000 0.00000 0.00003 0.00003 2.08881 A16 2.08687 -0.00000 0.00000 -0.00003 -0.00003 2.08684 A17 2.06571 0.00000 0.00000 0.00002 0.00002 2.06572 A18 2.14512 -0.00000 0.00000 -0.00003 -0.00003 2.14509 A19 2.06835 -0.00000 0.00000 0.00001 0.00001 2.06835 A20 2.11576 -0.00000 0.00000 -0.00001 -0.00001 2.11574 A21 2.07371 0.00000 0.00000 0.00003 0.00003 2.07375 A22 2.09370 -0.00000 0.00000 -0.00002 -0.00002 2.09368 A23 2.09081 -0.00000 0.00000 0.00000 0.00000 2.09082 A24 2.11330 -0.00000 0.00000 0.00000 0.00000 2.11331 A25 2.07886 0.00000 0.00000 -0.00001 -0.00001 2.07886 A26 2.15936 -0.00000 0.00000 -0.00004 -0.00004 2.15932 A27 2.24141 0.00001 0.00000 0.00004 0.00004 2.24146 A28 2.03059 -0.00000 0.00000 -0.00003 -0.00003 2.03056 A29 2.00724 -0.00000 0.00000 -0.00001 -0.00001 2.00723 A30 2.16818 -0.00000 0.00000 -0.00001 -0.00001 2.16817 A31 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 A32 2.03644 0.00000 0.00000 -0.00000 -0.00000 2.03643 A33 2.13789 -0.00000 0.00000 -0.00001 -0.00001 2.13788 A34 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A35 2.04217 0.00000 0.00000 0.00001 0.00001 2.04218 A36 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A37 2.07612 -0.00000 0.00000 -0.00002 -0.00002 2.07609 A38 2.12373 0.00000 0.00000 0.00002 0.00002 2.12375 A39 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A40 2.09231 0.00000 0.00000 0.00002 0.00002 2.09232 A41 2.10378 -0.00000 0.00000 -0.00002 -0.00002 2.10376 A42 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A43 2.09595 -0.00000 0.00000 -0.00002 -0.00002 2.09593 A44 2.08648 0.00000 0.00000 0.00001 0.00001 2.08650 A45 2.12082 0.00000 0.00000 0.00000 0.00000 2.12082 A46 2.06980 -0.00000 0.00000 -0.00002 -0.00002 2.06978 A47 2.09253 0.00000 0.00000 0.00002 0.00002 2.09255 A48 2.05745 0.00001 0.00000 0.00002 0.00002 2.05747 A49 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A50 2.17219 -0.00001 0.00000 -0.00002 -0.00002 2.17217 D1 -3.13674 -0.00000 0.00000 0.00009 0.00009 -3.13665 D2 -1.06390 0.00000 0.00000 0.00010 0.00010 -1.06380 D3 1.07384 -0.00000 0.00000 0.00009 0.00009 1.07393 D4 3.11220 -0.00000 0.00000 -0.00022 -0.00022 3.11197 D5 -0.01353 -0.00000 0.00000 -0.00023 -0.00023 -0.01376 D6 3.13083 0.00000 0.00000 -0.00003 -0.00003 3.13080 D7 -0.01889 0.00000 0.00000 -0.00002 -0.00002 -0.01891 D8 -0.02573 -0.00000 0.00000 -0.00002 -0.00002 -0.02575 D9 3.10774 -0.00000 0.00000 -0.00001 -0.00001 3.10773 D10 3.12576 -0.00000 0.00000 0.00002 0.00002 3.12577 D11 0.00612 0.00000 0.00000 0.00007 0.00007 0.00619 D12 0.00053 0.00000 0.00000 0.00002 0.00002 0.00055 D13 -3.11910 0.00000 0.00000 0.00006 0.00006 -3.11904 D14 0.01004 0.00000 0.00000 0.00000 0.00000 0.01005 D15 3.11657 0.00000 0.00000 0.00000 0.00000 3.11657 D16 -3.12324 -0.00000 0.00000 -0.00001 -0.00001 -3.12325 D17 -0.01672 -0.00000 0.00000 -0.00000 -0.00000 -0.01673 D18 0.03036 0.00000 0.00000 0.00002 0.00002 0.03039 D19 3.07429 0.00000 0.00000 0.00000 0.00000 3.07430 D20 -3.07620 0.00000 0.00000 0.00002 0.00002 -3.07618 D21 -0.03227 -0.00000 0.00000 0.00000 0.00000 -0.03227 D22 -0.05601 -0.00000 0.00000 -0.00003 -0.00003 -0.05604 D23 3.09133 -0.00000 0.00000 -0.00001 -0.00001 3.09132 D24 -3.10431 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D25 0.04304 0.00000 0.00000 0.00001 0.00001 0.04304 D26 0.86466 0.00000 0.00000 0.00007 0.00007 0.86473 D27 -2.37474 0.00000 0.00000 0.00005 0.00005 -2.37468 D28 0.04101 0.00000 0.00000 0.00001 0.00001 0.04102 D29 -3.12211 -0.00000 0.00000 -0.00004 -0.00004 -3.12214 D30 -3.10640 -0.00000 0.00000 -0.00001 -0.00001 -3.10641 D31 0.01366 -0.00000 0.00000 -0.00006 -0.00006 0.01361 D32 0.21142 0.00000 0.00000 0.00001 0.00001 0.21144 D33 -3.03105 0.00000 0.00000 0.00003 0.00003 -3.03102 D34 -2.40999 -0.00000 0.00000 -0.00010 -0.00010 -2.41008 D35 0.86152 -0.00000 0.00000 -0.00008 -0.00008 0.86144 D36 0.83136 -0.00000 0.00000 -0.00011 -0.00011 0.83124 D37 -2.18033 -0.00000 0.00000 -0.00009 -0.00009 -2.18042 D38 -3.01927 0.00000 0.00000 0.00006 0.00006 -3.01922 D39 0.15152 0.00000 0.00000 0.00007 0.00007 0.15160 D40 -0.00519 0.00000 0.00000 0.00004 0.00004 -0.00516 D41 -3.11758 0.00000 0.00000 0.00005 0.00005 -3.11753 D42 3.03313 -0.00000 0.00000 -0.00005 -0.00005 3.03307 D43 -0.09917 -0.00000 0.00000 -0.00005 -0.00005 -0.09921 D44 0.01170 -0.00000 0.00000 -0.00003 -0.00003 0.01166 D45 -3.12060 -0.00000 0.00000 -0.00003 -0.00003 -3.12063 D46 -0.00541 -0.00000 0.00000 -0.00001 -0.00001 -0.00542 D47 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13837 D48 3.10794 -0.00000 0.00000 -0.00003 -0.00003 3.10791 D49 -0.02504 -0.00000 0.00000 -0.00001 -0.00001 -0.02505 D50 -2.88524 -0.00000 0.00000 -0.00007 -0.00007 -2.88530 D51 0.26532 0.00000 0.00000 -0.00005 -0.00005 0.26527 D52 0.28400 -0.00000 0.00000 -0.00005 -0.00005 0.28395 D53 -2.84862 0.00000 0.00000 -0.00004 -0.00004 -2.84866 D54 0.00972 -0.00000 0.00000 -0.00001 -0.00001 0.00970 D55 -3.13223 -0.00000 0.00000 -0.00001 -0.00001 -3.13224 D56 -3.14074 -0.00000 0.00000 -0.00003 -0.00003 -3.14077 D57 0.00050 -0.00000 0.00000 -0.00003 -0.00003 0.00047 D58 -0.00338 0.00000 0.00000 0.00002 0.00002 -0.00337 D59 3.13351 0.00000 0.00000 0.00002 0.00002 3.13353 D60 3.13857 -0.00000 0.00000 0.00001 0.00001 3.13858 D61 -0.00772 0.00000 0.00000 0.00002 0.00002 -0.00770 D62 -0.00768 0.00000 0.00000 0.00001 0.00001 -0.00767 D63 3.12449 0.00000 0.00000 0.00000 0.00000 3.12450 D64 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13859 D65 -0.01243 -0.00000 0.00000 -0.00001 -0.00001 -0.01243 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-3.191755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3952 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R9 R(4,28) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = 0.0 ! ! R11 R(5,27) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3944 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4086 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R16 R(8,9) 1.081 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2693 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4956 -DE/DX = 0.0 ! ! R19 R(12,26) 1.089 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4011 -DE/DX = 0.0 ! ! R21 R(13,18) 1.3992 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3905 -DE/DX = 0.0 ! ! R23 R(14,23) 1.4741 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3851 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0804 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0825 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3873 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0832 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R31 R(23,24) 1.2248 -DE/DX = 0.0 ! ! R32 R(23,25) 1.2271 -DE/DX = 0.0 ! ! A1 A(2,1,29) 105.9122 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.3814 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.4091 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.3279 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.3046 -DE/DX = 0.0 ! ! A6 A(30,1,31) 109.4208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3305 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.9213 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.7036 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.369 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4581 -DE/DX = 0.0 ! ! A12 A(3,4,28) 118.6576 -DE/DX = 0.0 ! ! A13 A(5,4,28) 120.8826 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7228 -DE/DX = 0.0 ! ! A15 A(4,5,27) 119.6783 -DE/DX = 0.0 ! ! A16 A(6,5,27) 119.5686 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.3564 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.9063 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.5076 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.2239 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.8151 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9602 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7949 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0834 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.11 -DE/DX = 0.0 ! ! A26 A(6,11,12) 123.7224 -DE/DX = 0.0 ! ! A27 A(11,12,13) 128.4234 -DE/DX = 0.0 ! ! A28 A(11,12,26) 116.3442 -DE/DX = 0.0 ! ! A29 A(13,12,26) 115.0065 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.2276 -DE/DX = 0.0 ! ! A31 A(12,13,18) 118.7007 -DE/DX = 0.0 ! ! A32 A(14,13,18) 116.6792 -DE/DX = 0.0 ! ! A33 A(13,14,15) 122.492 -DE/DX = 0.0 ! ! A34 A(13,14,23) 120.4802 -DE/DX = 0.0 ! ! A35 A(15,14,23) 117.0079 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.3648 -DE/DX = 0.0 ! ! A37 A(14,15,22) 118.9528 -DE/DX = 0.0 ! ! A38 A(16,15,22) 121.6805 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5819 -DE/DX = 0.0 ! ! A40 A(15,16,21) 119.8803 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.5378 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.3638 -DE/DX = 0.0 ! ! A43 A(16,17,20) 120.0889 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.5467 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.5139 -DE/DX = 0.0 ! ! A46 A(13,18,19) 118.591 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.893 -DE/DX = 0.0 ! ! A48 A(14,23,24) 117.883 -DE/DX = 0.0 ! ! A49 A(14,23,25) 117.6574 -DE/DX = 0.0 ! ! A50 A(24,23,25) 124.4574 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.7219 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) -60.9569 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 61.5262 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.3159 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.7754 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.3832 -DE/DX = 0.0 ! ! D7 D(2,3,4,28) -1.0822 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.4741 -DE/DX = 0.0 ! ! D9 D(8,3,4,28) 178.0605 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.0926 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.3507 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0305 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.7115 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.5755 -DE/DX = 0.0 ! ! D15 D(3,4,5,27) 178.5661 -DE/DX = 0.0 ! ! D16 D(28,4,5,6) -178.9486 -DE/DX = 0.0 ! ! D17 D(28,4,5,27) -0.958 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.7396 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.144 -DE/DX = 0.0 ! ! D20 D(27,5,6,7) -176.2531 -DE/DX = 0.0 ! ! D21 D(27,5,6,11) -1.8487 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -3.2093 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 177.1204 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -177.8641 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.4657 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 49.5413 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) -136.0623 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) 2.3496 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -178.8836 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) -177.9839 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) 0.7829 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 12.1136 -DE/DX = 0.0 ! ! D33 D(6,11,12,26) -173.6664 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -138.0821 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 49.3613 -DE/DX = 0.0 ! ! D36 D(26,12,13,14) 47.6332 -DE/DX = 0.0 ! ! D37 D(26,12,13,18) -124.9235 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -172.9916 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) 8.6817 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) -0.2976 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -178.6243 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) 173.7854 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) -5.6818 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.6701 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -178.7971 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -0.3098 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) -179.816 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 178.0716 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -1.4346 -DE/DX = 0.0 ! ! D50 D(13,14,23,24) -165.3119 -DE/DX = 0.0 ! ! D51 D(13,14,23,25) 15.2017 -DE/DX = 0.0 ! ! D52 D(15,14,23,24) 16.2722 -DE/DX = 0.0 ! ! D53 D(15,14,23,25) -163.2142 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.5568 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) -179.4638 -DE/DX = 0.0 ! ! D56 D(22,15,16,17) -179.951 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) 0.0284 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -0.1939 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 179.5369 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 179.8268 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.4424 -DE/DX = 0.0 ! ! D62 D(16,17,18,13) -0.4401 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 179.0203 -DE/DX = 0.0 ! ! D64 D(20,17,18,13) 179.8276 -DE/DX = 0.0 ! ! D65 D(20,17,18,19) -0.712 -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 0.237453D+01 0.603546D+01 0.201321D+02 x -0.127167D+01 -0.323226D+01 -0.107817D+02 y -0.173552D+01 -0.441125D+01 -0.147144D+02 z -0.100460D+01 -0.255345D+01 -0.851738D+01 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 0.204743D+03 0.303398D+02 0.337576D+02 aniso 0.119597D+03 0.177225D+02 0.197189D+02 xx 0.184029D+03 0.272702D+02 0.303422D+02 yx 0.958024D+01 0.141964D+01 0.157957D+01 yy 0.162524D+03 0.240835D+02 0.267965D+02 zx 0.360976D+02 0.534911D+01 0.595169D+01 zy -0.169369D+02 -0.250979D+01 -0.279251D+01 zz 0.267678D+03 0.396657D+02 0.441341D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.46158667 -0.07492971 -0.27966654 8 -1.81043392 1.51329902 -1.96934854 6 -0.47815828 3.21900765 -3.37340731 6 -1.89165883 4.68530063 -5.05448520 6 -0.72442190 6.48575441 -6.54677325 6 1.89685501 6.85833138 -6.41873614 6 3.30178119 5.32253036 -4.80297930 6 2.13536615 3.54625333 -3.25416526 1 3.28401812 2.41328348 -2.00128617 1 5.33703055 5.53762744 -4.75917491 7 3.19471862 8.55964604 -8.00197587 6 2.52062255 10.83546492 -8.34789222 6 0.61558998 12.34206833 -6.90266896 6 -1.15085079 13.97020595 -8.01594924 6 -2.71139074 15.54054695 -6.60042934 6 -2.54064825 15.50385095 -3.98876436 6 -0.79733672 13.91461936 -2.82322181 6 0.75647991 12.36957692 -4.26237201 1 2.12645442 11.16259940 -3.34323413 1 -0.64085572 13.88387541 -0.78250735 1 -3.75940917 16.70783051 -2.87074107 1 -4.03962614 16.74948879 -7.57122064 7 -1.47195826 14.02803437 -10.78237700 8 -2.63210262 15.80796037 -11.70042371 8 -0.57231070 12.27655453 -12.00728560 1 3.56679599 11.89153650 -9.77098506 1 -1.83601113 7.57807356 -7.87282785 1 -3.91053165 4.37150205 -5.17244958 1 -1.87297911 -1.26911931 0.61942314 1 0.89955241 -1.26291207 -1.28588691 1 0.52429281 1.02633823 1.16717816 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.237453D+01 0.603546D+01 0.201321D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.237453D+01 0.603546D+01 0.201321D+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 0.204743D+03 0.303398D+02 0.337576D+02 aniso 0.119597D+03 0.177225D+02 0.197189D+02 xx 0.166324D+03 0.246466D+02 0.274231D+02 yx -0.284516D+02 -0.421609D+01 -0.469104D+01 yy 0.247010D+03 0.366031D+02 0.407265D+02 zx 0.845948D-02 0.125356D-02 0.139478D-02 zy -0.481630D+02 -0.713703D+01 -0.794101D+01 zz 0.200896D+03 0.297698D+02 0.331233D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\11- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O3N2 cis imine p-a o-n C1\\0,1\C,-0.1266816749, 0.2001187526,0.1644443121\O,0.0134195674,0.5250054372,1.5392727572\C,1 .2225196355,0.3103449315,2.1357679369\C,1.3151166527,0.6816179934,3.47 98315891\C,2.4932780257,0.4937875128,4.1794959164\C,3.61878015,-0.0604 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PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 7 hours 23 minutes 39.7 seconds. Elapsed time: 0 days 0 hours 27 minutes 51.7 seconds. File lengths (MBytes): RWF= 865 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 22:39:49 2026.