Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237321/Gau-349968.inp" -scrdir="/scratch/webmo-1704971/237321/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 349969. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Mar-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C15H14O4N(-1) (Z) intermediate E1cB (H2O) ----------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 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 O 11 B11 6 A10 5 D9 0 O 11 B12 6 A11 5 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 2 B15 3 A14 4 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 O 20 B24 19 A23 18 D22 0 C 25 B25 20 A24 19 D23 0 H 26 B26 25 A25 20 D24 0 H 26 B27 25 A26 20 D25 0 H 26 B28 25 A27 20 D26 0 H 19 B29 18 A28 17 D27 0 H 18 B30 17 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 O 1 B32 2 A31 3 D30 0 H 33 B33 1 A32 2 D31 0 Variables: B1 1.49016 B2 1.38154 B3 1.44828 B4 1.36263 B5 1.41666 B6 1.41396 B7 1.44574 B8 1.08089 B9 1.0817 B10 1.39723 B11 1.25776 B12 1.25845 B13 1.08157 B14 1.08584 B15 1.08558 B16 1.53187 B17 1.39616 B18 1.38932 B19 1.39214 B20 1.39421 B21 1.39211 B22 1.08419 B23 1.08156 B24 1.37613 B25 1.41473 B26 1.08919 B27 1.09501 B28 1.09581 B29 1.08368 B30 1.08263 B31 1.09951 B32 1.4647 B33 0.96666 A1 129.09838 A2 119.72919 A3 123.00251 A4 120.58697 A5 118.30831 A6 114.53425 A7 119.08121 A8 120.61003 A9 120.78103 A10 119.45145 A11 119.3114 A12 118.34091 A13 119.25799 A14 116.54948 A15 116.62251 A16 123.03282 A17 121.52529 A18 120.19688 A19 119.2847 A20 119.63785 A21 119.18768 A22 121.1709 A23 116.19048 A24 117.84531 A25 106.07528 A26 111.54257 A27 111.67277 A28 121.00594 A29 119.25931 A30 106.15554 A31 110.68735 A32 107.70219 D1 -179.63893 D2 178.73777 D3 0.3289 D4 0.7432 D5 -1.39443 D6 -177.56127 D7 -179.87654 D8 -179.72903 D9 -179.8627 D10 0.24209 D11 -179.28271 D12 179.91688 D13 4.61419 D14 45.8492 D15 -127.76894 D16 -177.7326 D17 0.20121 D18 -0.20627 D19 0.03679 D20 -178.14306 D21 -178.94754 D22 -179.99398 D23 175.62917 D24 -177.80574 D25 -58.93278 D26 63.39925 D27 -178.94219 D28 4.41206 D29 163.17119 D30 -82.14419 D31 -164.26341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4902 estimate D2E/DX2 ! ! R2 R(1,17) 1.5319 estimate D2E/DX2 ! ! R3 R(1,32) 1.0995 estimate D2E/DX2 ! ! R4 R(1,33) 1.4647 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,16) 1.0856 estimate D2E/DX2 ! ! R7 R(3,4) 1.4483 estimate D2E/DX2 ! ! R8 R(3,8) 1.4457 estimate D2E/DX2 ! ! R9 R(4,5) 1.3626 estimate D2E/DX2 ! ! R10 R(4,15) 1.0858 estimate D2E/DX2 ! ! R11 R(5,6) 1.4167 estimate D2E/DX2 ! ! R12 R(5,14) 1.0816 estimate D2E/DX2 ! ! R13 R(6,7) 1.414 estimate D2E/DX2 ! ! R14 R(6,11) 1.3972 estimate D2E/DX2 ! ! R15 R(7,8) 1.3663 estimate D2E/DX2 ! ! R16 R(7,10) 1.0817 estimate D2E/DX2 ! ! R17 R(8,9) 1.0809 estimate D2E/DX2 ! ! R18 R(11,12) 1.2578 estimate D2E/DX2 ! ! R19 R(11,13) 1.2585 estimate D2E/DX2 ! ! R20 R(17,18) 1.3962 estimate D2E/DX2 ! ! R21 R(17,22) 1.3931 estimate D2E/DX2 ! ! R22 R(18,19) 1.3893 estimate D2E/DX2 ! ! R23 R(18,31) 1.0826 estimate D2E/DX2 ! ! R24 R(19,20) 1.3921 estimate D2E/DX2 ! ! R25 R(19,30) 1.0837 estimate D2E/DX2 ! ! R26 R(20,21) 1.3942 estimate D2E/DX2 ! ! R27 R(20,25) 1.3761 estimate D2E/DX2 ! ! R28 R(21,22) 1.3921 estimate D2E/DX2 ! ! R29 R(21,24) 1.0816 estimate D2E/DX2 ! ! R30 R(22,23) 1.0842 estimate D2E/DX2 ! ! R31 R(25,26) 1.4147 estimate D2E/DX2 ! ! R32 R(26,27) 1.0892 estimate D2E/DX2 ! ! R33 R(26,28) 1.095 estimate D2E/DX2 ! ! R34 R(26,29) 1.0958 estimate D2E/DX2 ! ! R35 R(33,34) 0.9667 estimate D2E/DX2 ! ! A1 A(2,1,17) 116.6225 estimate D2E/DX2 ! ! A2 A(2,1,32) 106.1555 estimate D2E/DX2 ! ! A3 A(2,1,33) 110.6873 estimate D2E/DX2 ! ! A4 A(17,1,32) 105.6309 estimate D2E/DX2 ! ! A5 A(17,1,33) 110.8867 estimate D2E/DX2 ! ! A6 A(32,1,33) 106.0796 estimate D2E/DX2 ! ! A7 A(1,2,3) 129.0984 estimate D2E/DX2 ! ! A8 A(1,2,16) 114.232 estimate D2E/DX2 ! ! A9 A(3,2,16) 116.5495 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.7292 estimate D2E/DX2 ! ! A11 A(2,3,8) 125.7364 estimate D2E/DX2 ! ! A12 A(4,3,8) 114.5343 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.0025 estimate D2E/DX2 ! ! A14 A(3,4,15) 117.7383 estimate D2E/DX2 ! ! A15 A(5,4,15) 119.258 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.587 estimate D2E/DX2 ! ! A17 A(4,5,14) 121.0721 estimate D2E/DX2 ! ! A18 A(6,5,14) 118.3409 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.3083 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.781 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.9089 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.2776 estimate D2E/DX2 ! ! A23 A(6,7,10) 118.1095 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.61 estimate D2E/DX2 ! ! A25 A(3,8,7) 122.2702 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.0812 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.6418 estimate D2E/DX2 ! ! A28 A(6,11,12) 119.4515 estimate D2E/DX2 ! ! A29 A(6,11,13) 119.3114 estimate D2E/DX2 ! ! A30 A(12,11,13) 121.2371 estimate D2E/DX2 ! ! A31 A(1,17,18) 123.0328 estimate D2E/DX2 ! ! A32 A(1,17,22) 119.5557 estimate D2E/DX2 ! ! A33 A(18,17,22) 117.3723 estimate D2E/DX2 ! ! A34 A(17,18,19) 121.5253 estimate D2E/DX2 ! ! A35 A(17,18,31) 119.2593 estimate D2E/DX2 ! ! A36 A(19,18,31) 119.1812 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.1969 estimate D2E/DX2 ! ! A38 A(18,19,30) 121.0059 estimate D2E/DX2 ! ! A39 A(20,19,30) 118.7918 estimate D2E/DX2 ! ! A40 A(19,20,21) 119.2847 estimate D2E/DX2 ! ! A41 A(19,20,25) 116.1905 estimate D2E/DX2 ! ! A42 A(21,20,25) 124.5245 estimate D2E/DX2 ! ! A43 A(20,21,22) 119.6378 estimate D2E/DX2 ! ! A44 A(20,21,24) 121.1709 estimate D2E/DX2 ! ! A45 A(22,21,24) 119.1836 estimate D2E/DX2 ! ! A46 A(17,22,21) 121.9825 estimate D2E/DX2 ! ! A47 A(17,22,23) 118.8083 estimate D2E/DX2 ! ! A48 A(21,22,23) 119.1877 estimate D2E/DX2 ! ! A49 A(20,25,26) 117.8453 estimate D2E/DX2 ! ! A50 A(25,26,27) 106.0753 estimate D2E/DX2 ! ! A51 A(25,26,28) 111.5426 estimate D2E/DX2 ! ! A52 A(25,26,29) 111.6728 estimate D2E/DX2 ! ! A53 A(27,26,28) 109.2628 estimate D2E/DX2 ! ! A54 A(27,26,29) 109.1391 estimate D2E/DX2 ! ! A55 A(28,26,29) 109.0681 estimate D2E/DX2 ! ! A56 A(1,33,34) 107.7022 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 45.8492 estimate D2E/DX2 ! ! D2 D(17,1,2,16) -138.3229 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 163.1712 estimate D2E/DX2 ! ! D4 D(32,1,2,16) -21.0009 estimate D2E/DX2 ! ! D5 D(33,1,2,3) -82.1442 estimate D2E/DX2 ! ! D6 D(33,1,2,16) 93.6837 estimate D2E/DX2 ! ! D7 D(2,1,17,18) -127.7689 estimate D2E/DX2 ! ! D8 D(2,1,17,22) 54.5683 estimate D2E/DX2 ! ! D9 D(32,1,17,18) 114.6217 estimate D2E/DX2 ! ! D10 D(32,1,17,22) -63.0411 estimate D2E/DX2 ! ! D11 D(33,1,17,18) 0.1274 estimate D2E/DX2 ! ! D12 D(33,1,17,22) -177.5354 estimate D2E/DX2 ! ! D13 D(2,1,33,34) -164.2634 estimate D2E/DX2 ! ! D14 D(17,1,33,34) 64.6817 estimate D2E/DX2 ! ! D15 D(32,1,33,34) -49.5311 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.6389 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 0.5092 estimate D2E/DX2 ! ! D18 D(16,2,3,4) 4.6142 estimate D2E/DX2 ! ! D19 D(16,2,3,8) -175.2377 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 178.7378 estimate D2E/DX2 ! ! D21 D(2,3,4,15) -0.8561 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -1.3944 estimate D2E/DX2 ! ! D23 D(8,3,4,15) 179.0117 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -178.6664 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 2.2973 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 1.475 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -177.5613 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.3289 estimate D2E/DX2 ! ! D29 D(3,4,5,14) -179.6445 estimate D2E/DX2 ! ! D30 D(15,4,5,6) 179.9169 estimate D2E/DX2 ! ! D31 D(15,4,5,14) -0.0565 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.7432 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.729 estimate D2E/DX2 ! ! D34 D(14,5,6,7) -179.2827 estimate D2E/DX2 ! ! D35 D(14,5,6,11) 0.2451 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.6574 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 178.7299 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.8154 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.7972 estimate D2E/DX2 ! ! D40 D(5,6,11,12) -179.8627 estimate D2E/DX2 ! ! D41 D(5,6,11,13) 0.2421 estimate D2E/DX2 ! ! D42 D(7,6,11,12) -0.3473 estimate D2E/DX2 ! ! D43 D(7,6,11,13) 179.7575 estimate D2E/DX2 ! ! D44 D(6,7,8,3) -0.5044 estimate D2E/DX2 ! ! D45 D(6,7,8,9) 178.5359 estimate D2E/DX2 ! ! D46 D(10,7,8,3) -179.8765 estimate D2E/DX2 ! ! D47 D(10,7,8,9) -0.8362 estimate D2E/DX2 ! ! D48 D(1,17,18,19) -177.7326 estimate D2E/DX2 ! ! D49 D(1,17,18,31) 4.4121 estimate D2E/DX2 ! ! D50 D(22,17,18,19) -0.022 estimate D2E/DX2 ! ! D51 D(22,17,18,31) -177.8773 estimate D2E/DX2 ! ! D52 D(1,17,22,21) 177.6417 estimate D2E/DX2 ! ! D53 D(1,17,22,23) -4.0632 estimate D2E/DX2 ! ! D54 D(18,17,22,21) -0.1519 estimate D2E/DX2 ! ! D55 D(18,17,22,23) 178.1432 estimate D2E/DX2 ! ! D56 D(17,18,19,20) 0.2012 estimate D2E/DX2 ! ! D57 D(17,18,19,30) -178.9422 estimate D2E/DX2 ! ! D58 D(31,18,19,20) 178.0582 estimate D2E/DX2 ! ! D59 D(31,18,19,30) -1.0852 estimate D2E/DX2 ! ! D60 D(18,19,20,21) -0.2063 estimate D2E/DX2 ! ! D61 D(18,19,20,25) -179.994 estimate D2E/DX2 ! ! D62 D(30,19,20,21) 178.956 estimate D2E/DX2 ! ! D63 D(30,19,20,25) -0.8318 estimate D2E/DX2 ! ! D64 D(19,20,21,22) 0.0368 estimate D2E/DX2 ! ! D65 D(19,20,21,24) -178.9475 estimate D2E/DX2 ! ! D66 D(25,20,21,22) 179.8056 estimate D2E/DX2 ! ! D67 D(25,20,21,24) 0.8213 estimate D2E/DX2 ! ! D68 D(19,20,25,26) 175.6292 estimate D2E/DX2 ! ! D69 D(21,20,25,26) -4.1461 estimate D2E/DX2 ! ! D70 D(20,21,22,17) 0.1458 estimate D2E/DX2 ! ! D71 D(20,21,22,23) -178.1431 estimate D2E/DX2 ! ! D72 D(24,21,22,17) 179.1504 estimate D2E/DX2 ! ! D73 D(24,21,22,23) 0.8615 estimate D2E/DX2 ! ! D74 D(20,25,26,27) -177.8057 estimate D2E/DX2 ! ! D75 D(20,25,26,28) -58.9328 estimate D2E/DX2 ! ! D76 D(20,25,26,29) 63.3992 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= 177 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.490158 3 6 0 1.072164 0.000000 2.361432 4 6 0 0.836406 -0.007926 3.790374 5 6 0 1.842925 -0.033589 4.708529 6 6 0 3.197286 -0.047127 4.293267 7 6 0 3.473889 -0.017188 2.906947 8 6 0 2.467532 0.010430 1.983256 9 1 0 2.727448 0.056983 0.935112 10 1 0 4.509255 -0.006490 2.593946 11 7 0 4.232469 -0.079118 5.231155 12 8 0 5.426083 -0.087898 4.834720 13 8 0 3.952030 -0.100620 6.457772 14 1 0 1.630931 -0.044563 5.769063 15 1 0 -0.194049 0.000665 4.132637 16 1 0 -0.987308 0.072020 1.935715 17 6 0 0.953897 -0.982601 -0.686448 18 6 0 1.867927 -0.595801 -1.668381 19 6 0 2.686569 -1.521182 -2.303760 20 6 0 2.606997 -2.870802 -1.971738 21 6 0 1.701597 -3.280295 -0.993793 22 6 0 0.892613 -2.336998 -0.366336 23 1 0 0.212755 -2.659076 0.414392 24 1 0 1.626287 -4.318499 -0.700155 25 8 0 3.455305 -3.714565 -2.651577 26 6 0 3.471444 -5.078495 -2.276228 27 1 0 4.226661 -5.554183 -2.900492 28 1 0 3.743207 -5.202417 -1.222744 29 1 0 2.502917 -5.558912 -2.454996 30 1 0 3.405061 -1.209423 -3.052717 31 1 0 1.965615 0.453479 -1.916490 32 1 0 -1.010859 -0.305751 -0.305933 33 8 0 0.187288 1.357399 -0.517432 34 1 0 -0.065341 1.353746 -1.450487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490158 0.000000 3 C 2.593433 1.381540 0.000000 4 C 3.881568 2.447577 1.448282 0.000000 5 C 5.056456 3.708829 2.470641 1.362625 0.000000 6 C 5.353223 4.252326 2.872342 2.414165 1.416658 7 C 4.529740 3.751732 2.462959 2.781519 2.430229 8 C 3.165775 2.516341 1.445745 2.434458 2.796281 9 H 2.883861 2.783935 2.185772 3.425314 3.876759 10 H 5.202113 4.642388 3.444953 3.862805 3.403162 11 N 6.729416 5.649346 4.269555 3.689737 2.446453 12 O 7.268054 6.374652 5.008142 4.707673 3.585790 13 O 7.571755 6.348689 5.008368 4.102525 2.740924 14 H 5.995332 4.579405 3.453427 2.132562 1.081570 15 H 4.137190 2.649594 2.177261 1.085843 2.117094 16 H 2.174156 1.085580 2.104245 2.602323 3.963568 17 C 1.531873 2.571583 3.204538 4.583201 5.549484 18 C 2.574418 3.717593 4.150615 5.586380 6.401694 19 C 3.852137 4.891366 5.165686 6.546107 7.217816 20 C 4.350367 5.198333 5.419740 6.673304 7.297914 21 C 3.826668 4.452615 4.734348 5.860478 6.563349 22 C 2.528343 3.115267 3.596459 4.765079 5.653587 23 H 2.699569 2.876321 3.405912 4.337603 5.290581 24 H 4.667383 5.108005 5.322575 6.274536 6.903713 25 O 5.724333 6.549129 6.678893 7.880135 8.385732 26 C 6.559211 7.213023 7.283924 8.334132 8.768693 27 H 7.558206 8.245691 8.275726 9.328585 9.698266 28 H 6.524711 6.959640 6.859004 7.782262 8.093693 29 H 6.572146 7.261566 7.493099 8.520291 9.070881 30 H 4.730352 5.804727 6.018149 7.407394 8.003736 31 H 2.782484 3.959108 4.393690 5.835778 6.644032 32 H 1.099507 2.083570 3.398132 4.503423 5.776070 33 O 1.464699 2.430643 3.303542 4.565376 5.655674 34 H 1.985148 3.237946 4.202056 5.489438 6.595428 6 7 8 9 10 6 C 0.000000 7 C 1.413962 0.000000 8 C 2.423222 1.366280 0.000000 9 H 3.392461 2.109694 1.080893 0.000000 10 H 2.147233 1.081696 2.131164 2.435281 0.000000 11 N 1.397234 2.445653 3.697549 4.554074 2.652689 12 O 2.293985 2.744516 4.110174 4.744529 2.422451 13 O 2.292942 3.583844 4.715650 5.658993 3.904935 14 H 2.152080 3.404255 3.877533 4.957796 4.285741 15 H 3.395473 3.867351 3.421103 4.331568 4.948605 16 H 4.804485 4.566567 3.455716 3.847186 5.536392 17 C 5.541251 4.493871 3.225604 2.618335 4.935012 18 C 6.132657 4.883394 3.749866 2.818347 5.048893 19 C 6.778970 5.480268 4.557666 3.603133 5.440955 20 C 6.897236 5.718058 4.895194 4.127495 5.715622 21 C 6.375222 5.385598 4.503148 3.988793 5.610045 22 C 5.680399 4.770628 3.675782 3.285047 5.222512 23 H 5.547556 4.881332 3.830355 3.737888 5.499689 24 H 6.756251 5.909831 5.162172 4.799114 6.144593 25 O 7.857960 6.675937 6.027682 5.255348 6.509695 26 C 8.279378 7.244456 6.711796 6.102407 7.107804 27 H 9.117974 8.059239 7.609892 6.960222 7.813168 28 H 7.569771 6.634267 6.251365 5.774894 6.492427 29 H 8.740766 7.771997 7.121580 6.563652 7.768307 30 H 7.440268 6.078138 5.265741 4.238600 5.878018 31 H 6.350488 5.075625 3.956796 2.978126 5.198625 32 H 6.239231 5.524386 4.176070 3.955592 6.242637 33 O 5.845990 4.941418 3.642428 3.202090 5.497296 34 H 6.752621 5.778654 4.473314 3.895170 6.255766 11 12 13 14 15 11 N 0.000000 12 O 1.257756 0.000000 13 O 1.258451 2.192554 0.000000 14 H 2.656792 3.908715 2.421768 0.000000 15 H 4.561488 5.664507 4.754627 2.451629 0.000000 16 H 6.174855 7.039984 6.698945 4.643633 2.336839 17 C 6.825199 7.161301 7.797857 6.558347 5.050561 18 C 7.311745 7.430259 8.403752 7.461609 6.185412 19 C 7.825873 7.779276 8.965703 8.274373 7.213957 20 C 7.894132 7.875257 8.974389 8.298213 7.304422 21 C 7.443307 7.618054 8.408365 7.497411 6.374829 22 C 6.898157 7.256844 7.805759 6.591168 5.185196 23 H 6.783472 7.302673 7.553166 6.125308 4.589669 24 H 7.742414 7.935444 8.627601 7.753537 6.732360 25 O 8.715383 8.548761 9.812623 9.365064 8.552559 26 C 9.051725 8.904620 10.064440 9.667196 8.961432 27 H 9.803063 9.547376 10.834846 10.595042 9.993194 28 H 8.254719 8.104520 9.222921 8.941507 8.441218 29 H 9.596688 9.571669 10.551318 9.939998 9.032133 30 H 8.401472 8.219125 9.590517 9.073491 8.126944 31 H 7.517387 7.605706 8.624449 7.708942 6.439031 32 H 7.629102 8.240630 8.391665 6.629695 4.523491 33 O 7.174491 7.627541 8.059315 6.600729 4.858938 34 H 8.072708 8.469823 8.988604 7.546822 5.746188 16 17 18 19 20 16 H 0.000000 17 C 3.428737 0.000000 18 C 4.646274 1.396158 0.000000 19 C 5.831707 2.430621 1.389320 0.000000 20 C 6.070208 2.819577 2.411199 1.392137 0.000000 21 C 5.200984 2.435757 2.772948 2.404301 1.394206 22 C 3.825821 1.393061 2.382923 2.763593 2.408605 23 H 3.348650 2.138156 3.366696 3.847455 3.386863 24 H 5.749378 3.403015 3.854132 3.394220 2.162069 25 O 7.424168 4.193137 3.634987 2.350077 1.376133 26 C 8.009291 5.063773 4.799509 3.642974 2.390374 27 H 9.067995 6.042544 5.627369 4.358104 3.269010 28 H 7.757147 5.086720 4.993614 3.979519 2.699702 29 H 7.947793 5.144886 5.065022 4.044733 2.733186 30 H 6.769007 3.414510 2.157707 1.083679 2.136727 31 H 4.868752 2.144505 1.082631 2.137531 3.386041 32 H 2.273379 2.112625 3.198094 4.374878 4.737434 33 O 3.008289 2.468168 2.822095 4.209941 5.084062 34 H 3.736203 2.661037 2.754222 4.070171 5.025923 21 22 23 24 25 21 C 0.000000 22 C 1.392108 0.000000 23 H 2.141389 1.084194 0.000000 24 H 1.081556 2.139173 2.448259 0.000000 25 O 2.452006 3.699650 4.585668 2.741914 0.000000 26 C 2.830287 4.220647 4.869505 2.542874 1.414727 27 H 3.896411 5.280919 5.956639 3.623582 2.010260 28 H 2.813387 4.131580 4.648967 2.352820 2.082823 29 H 2.823000 4.163690 4.678384 2.320899 2.085019 30 H 3.380750 3.847137 4.930837 4.285433 2.537553 31 H 3.855145 3.367651 4.265387 4.936232 4.486883 32 H 4.083929 2.784388 2.748498 4.817893 6.088405 33 O 4.901862 3.764157 4.123228 5.858321 6.399947 34 H 4.980459 3.964171 4.433718 5.966487 6.286918 26 27 28 29 30 26 C 0.000000 27 H 1.089191 0.000000 28 H 1.095007 1.781096 0.000000 29 H 1.095812 1.780389 1.784336 0.000000 30 H 3.946778 4.424380 4.405354 4.482096 0.000000 31 H 5.744534 6.494043 5.969111 6.060325 2.475533 32 H 6.837557 7.855533 6.886148 6.675387 5.278427 33 O 7.436382 8.352573 7.494879 7.546632 4.834285 34 H 7.386773 8.260949 7.585525 7.442435 4.602246 31 32 33 34 31 H 0.000000 32 H 3.468389 0.000000 33 O 2.436572 2.060668 0.000000 34 H 2.269894 2.226643 0.966658 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 1.032864 2.527754 -0.129826 2 6 0 -0.331092 2.350733 -0.703288 3 6 0 -1.281133 1.391093 -0.411455 4 6 0 -2.552526 1.404923 -1.104917 5 6 0 -3.526468 0.476987 -0.887846 6 6 0 -3.333983 -0.563148 0.054485 7 6 0 -2.115709 -0.601666 0.771153 8 6 0 -1.137459 0.327951 0.557702 9 1 0 -0.232606 0.272390 1.146330 10 1 0 -1.980566 -1.384925 1.504848 11 7 0 -4.327681 -1.520051 0.276211 12 8 0 -4.131349 -2.431256 1.120669 13 8 0 -5.402411 -1.454519 -0.375218 14 1 0 -4.462886 0.513807 -1.427809 15 1 0 -2.722418 2.192167 -1.833229 16 1 0 -0.625568 3.128685 -1.400826 17 6 0 1.895672 1.267729 -0.009269 18 6 0 2.518651 0.882775 1.179413 19 6 0 3.332401 -0.241546 1.242058 20 6 0 3.548329 -1.013911 0.104133 21 6 0 2.936322 -0.648766 -1.094169 22 6 0 2.121699 0.479357 -1.135324 23 1 0 1.625179 0.739417 -2.063394 24 1 0 3.069442 -1.236196 -1.992483 25 8 0 4.367800 -2.108473 0.259514 26 6 0 4.535844 -2.970856 -0.849318 27 1 0 5.179010 -3.780471 -0.506975 28 1 0 3.579603 -3.386141 -1.184253 29 1 0 5.018293 -2.459749 -1.690042 30 1 0 3.798232 -0.542320 2.173131 31 1 0 2.336501 1.453464 2.081203 32 1 0 1.571921 3.190847 -0.821664 33 8 0 0.968386 3.240722 1.148009 34 1 0 1.859743 3.551135 1.356705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4902089 0.1726493 0.1418747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1438.9024581282 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.58D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.67D-07 NBFU= 621 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20577483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2116 827. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1730 398. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -935.969203913 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15821 -19.12280 -19.11052 -19.11048 -14.50042 Alpha occ. eigenvalues -- -10.23475 -10.22635 -10.21926 -10.19107 -10.17825 Alpha occ. eigenvalues -- -10.17549 -10.17475 -10.17387 -10.17358 -10.17196 Alpha occ. eigenvalues -- -10.17119 -10.16951 -10.16217 -10.16037 -10.14565 Alpha occ. eigenvalues -- -1.17246 -1.07009 -1.01543 -0.99801 -0.86291 Alpha occ. eigenvalues -- -0.85916 -0.80110 -0.77382 -0.75313 -0.74536 Alpha occ. eigenvalues -- -0.73641 -0.70267 -0.67022 -0.61877 -0.60823 Alpha occ. eigenvalues -- -0.59779 -0.58096 -0.55345 -0.54032 -0.52813 Alpha occ. eigenvalues -- -0.51400 -0.49358 -0.49263 -0.48982 -0.48153 Alpha occ. eigenvalues -- -0.47119 -0.45499 -0.45150 -0.44638 -0.42900 Alpha occ. eigenvalues -- -0.42533 -0.41988 -0.41753 -0.39993 -0.38822 Alpha occ. eigenvalues -- -0.38182 -0.36604 -0.36304 -0.36023 -0.34737 Alpha occ. eigenvalues -- -0.33344 -0.33066 -0.31421 -0.29062 -0.28541 Alpha occ. eigenvalues -- -0.28305 -0.27794 -0.26158 -0.26098 -0.25790 Alpha occ. eigenvalues -- -0.22504 -0.16384 Alpha virt. eigenvalues -- -0.06386 -0.02081 -0.00842 -0.00402 0.00136 Alpha virt. eigenvalues -- 0.01159 0.01486 0.01963 0.02707 0.02974 Alpha virt. eigenvalues -- 0.03450 0.03965 0.04508 0.04743 0.05018 Alpha virt. eigenvalues -- 0.05332 0.06135 0.06496 0.06859 0.07283 Alpha virt. eigenvalues -- 0.07732 0.08886 0.09097 0.09558 0.09880 Alpha virt. eigenvalues -- 0.10219 0.10909 0.11204 0.11913 0.12245 Alpha virt. eigenvalues -- 0.12567 0.12916 0.13263 0.13524 0.14171 Alpha virt. eigenvalues -- 0.14262 0.14389 0.14799 0.15138 0.15550 Alpha virt. eigenvalues -- 0.15898 0.16115 0.16359 0.16722 0.17230 Alpha virt. eigenvalues -- 0.17275 0.17700 0.18177 0.18562 0.18802 Alpha virt. eigenvalues -- 0.19136 0.19589 0.20290 0.20407 0.20562 Alpha virt. eigenvalues -- 0.20782 0.20861 0.21100 0.21461 0.21721 Alpha virt. eigenvalues -- 0.21838 0.21996 0.22379 0.23025 0.23314 Alpha virt. eigenvalues -- 0.23454 0.23560 0.23936 0.24357 0.24671 Alpha virt. eigenvalues -- 0.24984 0.25035 0.25268 0.26019 0.26280 Alpha virt. eigenvalues -- 0.26682 0.26791 0.27250 0.27719 0.28128 Alpha virt. eigenvalues -- 0.28387 0.28810 0.29157 0.29209 0.29850 Alpha virt. eigenvalues -- 0.29983 0.30560 0.30623 0.31202 0.31560 Alpha virt. eigenvalues -- 0.31918 0.32255 0.32678 0.33040 0.33333 Alpha virt. eigenvalues -- 0.33828 0.34793 0.34857 0.35149 0.35798 Alpha virt. eigenvalues -- 0.37145 0.37382 0.37633 0.38461 0.39482 Alpha virt. eigenvalues -- 0.39637 0.40821 0.41417 0.41811 0.42081 Alpha virt. eigenvalues -- 0.43823 0.44117 0.44770 0.45119 0.46355 Alpha virt. eigenvalues -- 0.47509 0.48837 0.49595 0.50386 0.51233 Alpha virt. eigenvalues -- 0.51426 0.52169 0.52668 0.52774 0.53266 Alpha virt. eigenvalues -- 0.53681 0.54123 0.54478 0.54857 0.55425 Alpha virt. eigenvalues -- 0.56540 0.57100 0.57390 0.57974 0.58544 Alpha virt. eigenvalues -- 0.58718 0.59632 0.59842 0.60538 0.62022 Alpha virt. eigenvalues -- 0.62112 0.62308 0.62612 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0.213038 -0.469545 7 C 8.264993 -0.369071 -0.033645 0.441131 0.037044 0.140993 8 C -0.369071 9.999153 0.429332 0.012692 0.009917 0.123702 9 H -0.033645 0.429332 0.566398 -0.007221 -0.000338 0.000181 10 H 0.441131 0.012692 -0.007221 0.549653 -0.005528 -0.000969 11 N 0.037044 0.009917 -0.000338 -0.005528 6.346497 0.314409 12 O 0.140993 0.123702 0.000181 -0.000969 0.314409 8.201061 13 O 0.005303 0.045952 0.000079 -0.000298 0.321427 -0.074449 14 H -0.008961 -0.001830 0.000101 -0.000459 -0.004721 -0.000352 15 H 0.002560 0.011378 -0.000520 0.000095 -0.000282 0.000064 16 H -0.013770 0.015953 -0.000465 0.000036 -0.000042 0.000002 17 C -0.244185 0.320200 0.004763 -0.002228 0.001591 -0.000399 18 C 0.114813 -0.296661 0.024378 0.000850 -0.000976 0.000700 19 C -0.053019 0.169895 -0.000369 -0.000122 -0.000163 0.000017 20 C -0.041730 -0.029676 0.002718 0.000643 0.000076 0.000029 21 C 0.079555 -0.044617 0.003665 -0.000094 0.000131 -0.000142 22 C -0.060734 0.122714 -0.022805 0.000684 0.000156 -0.000391 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25 26 27 28 29 30 1 C -0.005553 -0.007715 -0.000028 -0.000314 0.000163 0.005156 2 C -0.001327 0.000365 -0.000002 0.000268 -0.000132 0.001307 3 C 0.001093 -0.000064 0.000005 -0.000050 -0.000016 -0.000853 4 C 0.000284 0.000058 0.000000 -0.000075 0.000011 -0.000000 5 C -0.000003 0.000022 0.000000 -0.000003 -0.000001 -0.000009 6 C 0.000463 -0.000134 -0.000000 -0.000143 0.000020 0.000001 7 C 0.003397 -0.000966 0.000005 -0.000854 0.000148 0.000058 8 C -0.005805 -0.001671 -0.000018 0.001040 -0.000111 0.000566 9 H 0.000094 0.000108 0.000000 -0.000004 0.000000 -0.000001 10 H 0.000000 0.000006 -0.000000 0.000000 0.000000 0.000001 11 N -0.000003 0.000007 0.000000 0.000001 -0.000000 0.000000 12 O 0.000000 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 13 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000001 0.000004 -0.000000 -0.000000 0.000000 -0.000001 17 C -0.040400 -0.028059 -0.000356 0.002844 -0.000551 0.006564 18 C 0.005182 0.037032 -0.000934 -0.001989 -0.001979 -0.054836 19 C -0.600605 0.099774 -0.000762 0.026036 -0.010921 0.452867 20 C 0.416464 -0.048034 0.015706 -0.033630 -0.038866 -0.079939 21 C 0.185523 -0.156294 -0.001243 -0.012091 0.039698 0.008181 22 C -0.026736 -0.044323 -0.000378 0.016384 0.003357 0.004382 23 H -0.000431 0.000965 -0.000001 0.000052 0.000034 0.000099 24 H -0.008697 -0.004418 0.000239 -0.001357 -0.001286 -0.000318 25 O 8.481127 0.199278 -0.048374 -0.033518 -0.035255 0.006313 26 C 0.199278 4.884839 0.406301 0.413941 0.417198 -0.001148 27 H -0.048374 0.406301 0.537688 -0.025621 -0.026438 -0.000052 28 H -0.033518 0.413941 -0.025621 0.551153 -0.047012 0.000084 29 H -0.035255 0.417198 -0.026438 -0.047012 0.559393 0.000084 30 H 0.006313 -0.001148 -0.000052 0.000084 0.000084 0.553862 31 H -0.000669 -0.000007 -0.000000 0.000002 -0.000002 -0.005639 32 H -0.000013 -0.000011 0.000000 -0.000001 0.000002 0.000021 33 O -0.000020 0.000139 0.000000 -0.000001 0.000001 0.000104 34 H -0.000006 -0.000023 0.000000 0.000000 -0.000000 0.000018 31 32 33 34 1 C -0.035797 0.493179 0.204732 -0.022127 2 C 0.001866 -0.004687 -0.259484 0.069677 3 C -0.002156 -0.015315 -0.079150 0.008984 4 C 0.000124 0.016756 -0.027057 0.000828 5 C 0.000261 0.002051 -0.008147 0.000877 6 C -0.000622 -0.000174 0.001290 -0.000772 7 C -0.002388 -0.000454 0.011114 -0.007207 8 C -0.005594 -0.010851 0.080154 -0.016393 9 H 0.000168 0.000159 0.001239 0.000100 10 H 0.000003 -0.000001 0.000050 -0.000000 11 N 0.000001 -0.000000 0.000001 0.000002 12 O -0.000000 0.000000 0.000005 -0.000000 13 O -0.000000 -0.000000 0.000002 0.000000 14 H -0.000000 -0.000000 -0.000002 0.000000 15 H 0.000000 -0.000083 0.000080 -0.000003 16 H -0.000023 -0.013516 0.003166 -0.000403 17 C -0.131813 -0.131419 -0.142056 -0.017479 18 C 0.441928 0.095713 -0.030332 -0.010792 19 C 0.038349 0.013068 0.088369 0.033474 20 C 0.035802 -0.000222 0.037862 0.001607 21 C 0.005626 -0.017600 0.035996 -0.010226 22 C -0.013622 -0.117194 0.129813 -0.000182 23 H -0.000393 0.001470 0.000384 0.000069 24 H 0.000104 0.000018 0.000022 0.000001 25 O -0.000669 -0.000013 -0.000020 -0.000006 26 C -0.000007 -0.000011 0.000139 -0.000023 27 H -0.000000 0.000000 0.000000 0.000000 28 H 0.000002 -0.000001 -0.000001 0.000000 29 H -0.000002 0.000002 0.000001 -0.000000 30 H -0.005639 0.000021 0.000104 0.000018 31 H 0.554071 0.000717 0.013321 0.000742 32 H 0.000717 0.634293 -0.049274 -0.008544 33 O 0.013321 -0.049274 8.207240 0.227823 34 H 0.000742 -0.008544 0.227823 0.474691 Mulliken charges: 1 1 C -0.376277 2 C 0.046326 3 C 0.675742 4 C -0.191436 5 C -0.439471 6 C 0.824077 7 C -0.613296 8 C -0.592756 9 H 0.113539 10 H 0.118537 11 N -0.072019 12 O -0.362057 13 O -0.365389 14 H 0.118208 15 H 0.088875 16 H 0.080069 17 C 0.531972 18 C -0.035863 19 C -0.406354 20 C 0.347674 21 C -0.185138 22 C -0.441437 23 H 0.104185 24 H 0.111120 25 O -0.491805 26 C -0.167167 27 H 0.144262 28 H 0.144857 29 H 0.142461 30 H 0.103128 31 H 0.105642 32 H 0.111913 33 O -0.447385 34 H 0.275263 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.264364 2 C 0.126395 3 C 0.675742 4 C -0.102561 5 C -0.321263 6 C 0.824077 7 C -0.494760 8 C -0.479217 11 N -0.072019 12 O -0.362057 13 O -0.365389 17 C 0.531972 18 C 0.069779 19 C -0.303226 20 C 0.347674 21 C -0.074018 22 C -0.337252 25 O -0.491805 26 C 0.264412 33 O -0.172121 Electronic spatial extent (au): = 7494.1004 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.5905 Y= 3.5474 Z= -3.6198 Tot= 19.2690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.9608 YY= -137.4803 ZZ= -119.8138 XY= -32.3536 XZ= 1.5519 YZ= 4.7302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5425 YY= 15.9380 ZZ= 33.6045 XY= -32.3536 XZ= 1.5519 YZ= 4.7302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 434.4260 YYY= -11.9572 ZZZ= 4.0628 XYY= 125.1197 XXY= 147.5736 XXZ= -38.9391 XZZ= 30.8933 YZZ= -0.9838 YYZ= -36.5232 XYZ= 13.5455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9407.7934 YYYY= -2362.6746 ZZZZ= -688.1520 XXXY= -935.0202 XXXZ= -54.3214 YYYX= -182.6258 YYYZ= 42.5899 ZZZX= 21.5622 ZZZY= 21.6698 XXYY= -1762.9534 XXZZ= -1289.7582 YYZZ= -503.8984 XXYZ= 167.3121 YYXZ= 37.6698 ZZXY= -37.1436 N-N= 1.438902458128D+03 E-N=-5.081997269994D+03 KE= 9.322791815430D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988245 -0.001381628 -0.009497496 2 6 0.005073929 0.003708598 0.006893720 3 6 -0.005997072 0.000082187 -0.004232546 4 6 -0.000311439 0.000018380 0.004945941 5 6 -0.005427968 0.000111535 0.000534744 6 6 0.009514498 -0.000405573 0.008707117 7 6 0.000048301 0.000323237 -0.005358262 8 6 0.005269320 0.000086234 -0.000208142 9 1 0.000086662 -0.000480734 -0.000091345 10 1 -0.000379849 0.000109240 -0.001169835 11 7 -0.020589427 0.000596829 -0.018326000 12 8 0.012351364 -0.000147070 -0.000402904 13 8 0.000831204 -0.000174251 0.011634148 14 1 -0.001241370 -0.000013232 -0.000369734 15 1 0.000573717 -0.000059676 0.000190169 16 1 0.000256395 -0.001021874 0.000622020 17 6 0.001112274 -0.000591712 0.000392805 18 6 0.000036160 0.001976246 0.000737610 19 6 0.000401411 0.001194872 -0.000233975 20 6 0.003053423 -0.003271204 -0.002747751 21 6 -0.000399570 -0.001778408 0.001750543 22 6 -0.000181603 0.000624140 0.000940579 23 1 -0.000528876 -0.001381938 -0.000749458 24 1 -0.000168728 0.000254362 -0.000425227 25 8 -0.003496622 0.008659032 0.001890741 26 6 -0.000054885 -0.007653550 0.001141688 27 1 -0.000590478 0.000182940 0.000513730 28 1 0.000062475 0.000305768 -0.000761304 29 1 0.001027107 0.000711576 -0.000082374 30 1 -0.000416334 0.000552182 -0.000067019 31 1 0.000101011 -0.000391971 -0.001257813 32 1 0.001238363 0.000692678 0.000754927 33 8 0.000028563 -0.001675000 0.004071744 34 1 -0.000293710 0.000237783 0.000258960 ------------------------------------------------------------------- Cartesian Forces: Max 0.020589427 RMS 0.004188920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011850216 RMS 0.002100828 Search for a local minimum. Step number 1 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00344 0.00836 0.00896 0.01410 0.01491 Eigenvalues --- 0.01497 0.01549 0.01728 0.01728 0.01804 Eigenvalues --- 0.01855 0.01923 0.01983 0.02007 0.02130 Eigenvalues --- 0.02146 0.02155 0.02164 0.02177 0.02181 Eigenvalues --- 0.02187 0.02189 0.02203 0.02213 0.02282 Eigenvalues --- 0.02306 0.02333 0.04749 0.06304 0.08598 Eigenvalues --- 0.10046 0.10647 0.15979 0.15989 0.15993 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19861 0.20692 0.21998 0.22001 0.22007 Eigenvalues --- 0.22909 0.22963 0.23996 0.24000 0.24978 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.29251 0.33432 0.33737 0.34150 Eigenvalues --- 0.34240 0.34906 0.35298 0.35328 0.35492 Eigenvalues --- 0.35553 0.35678 0.35790 0.35805 0.35807 Eigenvalues --- 0.35887 0.36382 0.36989 0.37775 0.41912 Eigenvalues --- 0.42387 0.42418 0.42762 0.43265 0.46082 Eigenvalues --- 0.46415 0.46795 0.46893 0.47259 0.48822 Eigenvalues --- 0.49020 0.49816 0.52096 0.54066 0.80191 Eigenvalues --- 0.80436 RFO step: Lambda=-2.10865072D-03 EMin= 3.44329925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08143239 RMS(Int)= 0.00175726 Iteration 2 RMS(Cart)= 0.00318636 RMS(Int)= 0.00003811 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00003804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81599 0.00337 0.00000 0.01002 0.01002 2.82601 R2 2.89482 -0.00011 0.00000 -0.00039 -0.00039 2.89443 R3 2.07777 -0.00154 0.00000 -0.00454 -0.00454 2.07322 R4 2.76788 -0.00289 0.00000 -0.00791 -0.00791 2.75997 R5 2.61073 -0.00670 0.00000 -0.01366 -0.01366 2.59707 R6 2.05145 -0.00005 0.00000 -0.00013 -0.00013 2.05132 R7 2.73686 0.00284 0.00000 0.00713 0.00713 2.74399 R8 2.73206 0.00314 0.00000 0.00781 0.00781 2.73987 R9 2.57499 -0.00329 0.00000 -0.00623 -0.00623 2.56876 R10 2.05195 -0.00049 0.00000 -0.00137 -0.00137 2.05058 R11 2.67710 0.00516 0.00000 0.01216 0.01216 2.68926 R12 2.04387 -0.00012 0.00000 -0.00033 -0.00033 2.04354 R13 2.67200 0.00474 0.00000 0.01106 0.01106 2.68306 R14 2.64039 -0.01025 0.00000 -0.02215 -0.02215 2.61824 R15 2.58190 -0.00353 0.00000 -0.00682 -0.00682 2.57508 R16 2.04411 -0.00002 0.00000 -0.00006 -0.00006 2.04404 R17 2.04259 0.00009 0.00000 0.00025 0.00025 2.04284 R18 2.37681 0.01185 0.00000 0.01469 0.01469 2.39151 R19 2.37813 0.01116 0.00000 0.01388 0.01388 2.39200 R20 2.63836 0.00036 0.00000 0.00073 0.00073 2.63909 R21 2.63250 0.00161 0.00000 0.00342 0.00342 2.63593 R22 2.62544 -0.00026 0.00000 -0.00057 -0.00058 2.62486 R23 2.04588 -0.00008 0.00000 -0.00023 -0.00023 2.04565 R24 2.63076 0.00204 0.00000 0.00434 0.00433 2.63509 R25 2.04786 -0.00007 0.00000 -0.00020 -0.00020 2.04766 R26 2.63467 0.00096 0.00000 0.00210 0.00210 2.63677 R27 2.60051 -0.00457 0.00000 -0.00914 -0.00914 2.59137 R28 2.63070 0.00004 0.00000 0.00011 0.00011 2.63082 R29 2.04384 -0.00035 0.00000 -0.00097 -0.00097 2.04288 R30 2.04883 0.00020 0.00000 0.00057 0.00057 2.04940 R31 2.67345 0.00644 0.00000 0.01482 0.01482 2.68826 R32 2.05827 -0.00078 0.00000 -0.00223 -0.00223 2.05604 R33 2.06926 -0.00075 0.00000 -0.00218 -0.00218 2.06708 R34 2.07078 -0.00120 0.00000 -0.00350 -0.00350 2.06728 R35 1.82672 -0.00017 0.00000 -0.00032 -0.00032 1.82640 A1 2.03545 0.00051 0.00000 -0.00183 -0.00189 2.03356 A2 1.85276 0.00091 0.00000 0.00711 0.00714 1.85991 A3 1.93186 -0.00481 0.00000 -0.03122 -0.03121 1.90064 A4 1.84361 -0.00039 0.00000 0.00965 0.00955 1.85315 A5 1.93534 0.00333 0.00000 0.01157 0.01136 1.94669 A6 1.85144 0.00061 0.00000 0.00810 0.00803 1.85946 A7 2.25319 -0.00141 0.00000 -0.00628 -0.00628 2.24691 A8 1.99372 0.00140 0.00000 0.00758 0.00758 2.00130 A9 2.03417 0.00001 0.00000 -0.00103 -0.00103 2.03314 A10 2.08967 -0.00018 0.00000 -0.00045 -0.00045 2.08922 A11 2.19451 -0.00184 0.00000 -0.00706 -0.00707 2.18745 A12 1.99900 0.00202 0.00000 0.00750 0.00749 2.00649 A13 2.14680 -0.00084 0.00000 -0.00384 -0.00385 2.14295 A14 2.05492 0.00079 0.00000 0.00422 0.00422 2.05914 A15 2.08144 0.00005 0.00000 -0.00036 -0.00036 2.08108 A16 2.10464 -0.00067 0.00000 -0.00225 -0.00225 2.10239 A17 2.11311 -0.00098 0.00000 -0.00700 -0.00700 2.10611 A18 2.06544 0.00165 0.00000 0.00925 0.00925 2.07469 A19 2.06487 0.00089 0.00000 0.00454 0.00454 2.06941 A20 2.10803 -0.00019 0.00000 -0.00127 -0.00127 2.10676 A21 2.11026 -0.00070 0.00000 -0.00327 -0.00327 2.10699 A22 2.11669 -0.00087 0.00000 -0.00323 -0.00324 2.11345 A23 2.06140 0.00169 0.00000 0.00940 0.00940 2.07080 A24 2.10504 -0.00083 0.00000 -0.00615 -0.00615 2.09890 A25 2.13402 -0.00052 0.00000 -0.00251 -0.00252 2.13150 A26 2.07836 0.00033 0.00000 0.00170 0.00170 2.08006 A27 2.07069 0.00019 0.00000 0.00086 0.00086 2.07155 A28 2.08482 0.00287 0.00000 0.01137 0.01137 2.09619 A29 2.08238 0.00261 0.00000 0.01037 0.01037 2.09274 A30 2.11599 -0.00548 0.00000 -0.02173 -0.02174 2.09425 A31 2.14733 -0.00052 0.00000 -0.00218 -0.00223 2.14510 A32 2.08664 -0.00038 0.00000 -0.00162 -0.00167 2.08497 A33 2.04853 0.00089 0.00000 0.00334 0.00335 2.05189 A34 2.12102 -0.00081 0.00000 -0.00361 -0.00362 2.11740 A35 2.08147 0.00143 0.00000 0.00837 0.00831 2.08978 A36 2.08010 -0.00061 0.00000 -0.00422 -0.00428 2.07583 A37 2.09783 0.00025 0.00000 0.00125 0.00124 2.09907 A38 2.11195 -0.00078 0.00000 -0.00457 -0.00462 2.10733 A39 2.07331 0.00053 0.00000 0.00351 0.00347 2.07678 A40 2.08191 0.00039 0.00000 0.00175 0.00176 2.08367 A41 2.02791 -0.00010 0.00000 -0.00048 -0.00052 2.02739 A42 2.17336 -0.00029 0.00000 -0.00123 -0.00127 2.17209 A43 2.08807 -0.00071 0.00000 -0.00291 -0.00291 2.08517 A44 2.11483 0.00026 0.00000 0.00097 0.00090 2.11573 A45 2.08015 0.00046 0.00000 0.00220 0.00214 2.08228 A46 2.12900 -0.00001 0.00000 0.00018 0.00015 2.12915 A47 2.07360 0.00128 0.00000 0.00804 0.00793 2.08152 A48 2.08022 -0.00125 0.00000 -0.00760 -0.00771 2.07250 A49 2.05679 0.00189 0.00000 0.00751 0.00751 2.06430 A50 1.85136 0.00031 0.00000 0.00181 0.00181 1.85317 A51 1.94679 -0.00028 0.00000 -0.00164 -0.00164 1.94514 A52 1.94906 -0.00035 0.00000 -0.00212 -0.00212 1.94694 A53 1.90699 -0.00006 0.00000 -0.00043 -0.00043 1.90657 A54 1.90484 -0.00005 0.00000 -0.00046 -0.00046 1.90437 A55 1.90360 0.00042 0.00000 0.00280 0.00280 1.90640 A56 1.87976 0.00028 0.00000 0.00172 0.00172 1.88148 D1 0.80022 0.00042 0.00000 0.02132 0.02140 0.82162 D2 -2.41419 0.00048 0.00000 0.02600 0.02609 -2.38810 D3 2.84787 0.00088 0.00000 0.03750 0.03752 2.88539 D4 -0.36653 0.00094 0.00000 0.04218 0.04220 -0.32433 D5 -1.43369 -0.00027 0.00000 0.03557 0.03546 -1.39823 D6 1.63509 -0.00021 0.00000 0.04025 0.04015 1.67524 D7 -2.22999 0.00166 0.00000 0.05999 0.06005 -2.16994 D8 0.95240 0.00186 0.00000 0.07373 0.07378 1.02618 D9 2.00053 0.00049 0.00000 0.04523 0.04527 2.04580 D10 -1.10027 0.00069 0.00000 0.05897 0.05901 -1.04127 D11 0.00222 -0.00162 0.00000 0.02488 0.02479 0.02701 D12 -3.09858 -0.00141 0.00000 0.03862 0.03852 -3.06006 D13 -2.86694 0.00036 0.00000 0.01643 0.01645 -2.85049 D14 1.12891 0.00091 0.00000 0.03534 0.03538 1.16429 D15 -0.86448 -0.00059 0.00000 0.01391 0.01385 -0.85063 D16 -3.13529 -0.00028 0.00000 -0.01151 -0.01149 3.13640 D17 0.00889 -0.00015 0.00000 -0.00458 -0.00460 0.00429 D18 0.08053 -0.00039 0.00000 -0.01657 -0.01655 0.06399 D19 -3.05847 -0.00026 0.00000 -0.00964 -0.00965 -3.06813 D20 3.11956 0.00022 0.00000 0.01264 0.01266 3.13222 D21 -0.01494 0.00015 0.00000 0.00927 0.00928 -0.00566 D22 -0.02434 0.00010 0.00000 0.00644 0.00643 -0.01790 D23 3.12434 0.00003 0.00000 0.00307 0.00306 3.12740 D24 -3.11832 -0.00027 0.00000 -0.01494 -0.01494 -3.13326 D25 0.04010 -0.00033 0.00000 -0.01779 -0.01779 0.02230 D26 0.02574 -0.00014 0.00000 -0.00832 -0.00833 0.01742 D27 -3.09903 -0.00021 0.00000 -0.01117 -0.01118 -3.11021 D28 0.00574 -0.00001 0.00000 -0.00089 -0.00087 0.00487 D29 -3.13539 -0.00004 0.00000 -0.00205 -0.00204 -3.13743 D30 3.14014 0.00006 0.00000 0.00255 0.00256 -3.14049 D31 -0.00099 0.00003 0.00000 0.00139 0.00139 0.00040 D32 0.01297 -0.00007 0.00000 -0.00333 -0.00333 0.00964 D33 -3.13686 -0.00007 0.00000 -0.00295 -0.00296 -3.13982 D34 -3.12907 -0.00004 0.00000 -0.00220 -0.00219 -3.13126 D35 0.00428 -0.00004 0.00000 -0.00182 -0.00182 0.00246 D36 -0.01147 0.00002 0.00000 0.00143 0.00142 -0.01006 D37 3.11943 0.00004 0.00000 0.00290 0.00289 3.12231 D38 3.13837 0.00002 0.00000 0.00104 0.00103 3.13941 D39 -0.01391 0.00004 0.00000 0.00251 0.00251 -0.01141 D40 -3.13920 0.00001 0.00000 0.00064 0.00065 -3.13855 D41 0.00423 -0.00008 0.00000 -0.00425 -0.00425 -0.00002 D42 -0.00606 0.00002 0.00000 0.00107 0.00107 -0.00500 D43 3.13736 -0.00008 0.00000 -0.00382 -0.00383 3.13353 D44 -0.00880 0.00011 0.00000 0.00476 0.00475 -0.00406 D45 3.11604 0.00018 0.00000 0.00760 0.00759 3.12363 D46 -3.13944 0.00008 0.00000 0.00316 0.00316 -3.13628 D47 -0.01459 0.00014 0.00000 0.00600 0.00600 -0.00859 D48 -3.10202 0.00009 0.00000 0.00624 0.00630 -3.09572 D49 0.07700 -0.00030 0.00000 -0.01070 -0.01072 0.06628 D50 -0.00038 -0.00014 0.00000 -0.00732 -0.00730 -0.00768 D51 -3.10455 -0.00053 0.00000 -0.02427 -0.02431 -3.12886 D52 3.10043 -0.00013 0.00000 -0.00764 -0.00769 3.09275 D53 -0.07092 0.00043 0.00000 0.01651 0.01658 -0.05434 D54 -0.00265 0.00009 0.00000 0.00545 0.00544 0.00279 D55 3.10919 0.00066 0.00000 0.02960 0.02970 3.13889 D56 0.00351 0.00010 0.00000 0.00496 0.00494 0.00845 D57 -3.12313 -0.00027 0.00000 -0.01026 -0.01023 -3.13336 D58 3.10770 0.00053 0.00000 0.02215 0.02209 3.12979 D59 -0.01894 0.00017 0.00000 0.00693 0.00692 -0.01202 D60 -0.00360 -0.00002 0.00000 -0.00044 -0.00046 -0.00406 D61 -3.14149 -0.00031 0.00000 -0.01291 -0.01292 3.12878 D62 3.12337 0.00033 0.00000 0.01438 0.01438 3.13775 D63 -0.01452 0.00004 0.00000 0.00190 0.00192 -0.01260 D64 0.00064 -0.00003 0.00000 -0.00142 -0.00140 -0.00075 D65 -3.12322 -0.00042 0.00000 -0.01795 -0.01790 -3.14112 D66 3.13820 0.00029 0.00000 0.01217 0.01217 -3.13281 D67 0.01433 -0.00011 0.00000 -0.00436 -0.00433 0.01000 D68 3.06531 0.00062 0.00000 0.02758 0.02756 3.09287 D69 -0.07236 0.00031 0.00000 0.01436 0.01438 -0.05798 D70 0.00254 -0.00001 0.00000 -0.00119 -0.00119 0.00135 D71 -3.10918 -0.00062 0.00000 -0.02568 -0.02559 -3.13477 D72 3.12676 0.00037 0.00000 0.01500 0.01499 -3.14144 D73 0.01504 -0.00024 0.00000 -0.00950 -0.00942 0.00562 D74 -3.10330 -0.00005 0.00000 -0.00227 -0.00227 -3.10557 D75 -1.02857 -0.00008 0.00000 -0.00258 -0.00258 -1.03115 D76 1.10653 0.00002 0.00000 -0.00166 -0.00166 1.10487 Item Value Threshold Converged? Maximum Force 0.011850 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.318765 0.001800 NO RMS Displacement 0.082810 0.001200 NO Predicted change in Energy=-1.095120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013187 -0.036008 0.016485 2 6 0 0.003148 -0.039841 1.511908 3 6 0 1.068962 -0.013945 2.379146 4 6 0 0.831232 -0.017051 3.811606 5 6 0 1.838040 -0.003150 4.724798 6 6 0 3.196267 0.021397 4.300760 7 6 0 3.472525 0.042983 2.908247 8 6 0 2.465178 0.028690 1.990682 9 1 0 2.719230 0.063104 0.940499 10 1 0 4.504003 0.079947 2.584706 11 7 0 4.226558 0.033540 5.227041 12 8 0 5.430296 0.058702 4.837228 13 8 0 3.962436 0.022793 6.464926 14 1 0 1.621881 -0.009875 5.784348 15 1 0 -0.197321 -0.034676 4.156935 16 1 0 -0.985469 0.000332 1.958403 17 6 0 0.977166 -1.013043 -0.663335 18 6 0 1.943459 -0.606895 -1.586189 19 6 0 2.765219 -1.527669 -2.223562 20 6 0 2.632338 -2.890168 -1.958285 21 6 0 1.669954 -3.318896 -1.043449 22 6 0 0.859944 -2.379852 -0.410823 23 1 0 0.120173 -2.725551 0.302871 24 1 0 1.541705 -4.367760 -0.815210 25 8 0 3.475716 -3.724978 -2.645496 26 6 0 3.420444 -5.118552 -2.365148 27 1 0 4.185843 -5.582779 -2.983550 28 1 0 3.634506 -5.323524 -1.312212 29 1 0 2.445506 -5.542107 -2.623679 30 1 0 3.517079 -1.201530 -2.932416 31 1 0 2.072628 0.446419 -1.799899 32 1 0 -0.994597 -0.328257 -0.303822 33 8 0 0.217841 1.332209 -0.451706 34 1 0 -0.038072 1.367193 -1.383040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495462 0.000000 3 C 2.587918 1.374312 0.000000 4 C 3.882332 2.444351 1.452055 0.000000 5 C 5.049691 3.700113 2.468538 1.359329 0.000000 6 C 5.337632 4.239983 2.866928 2.415397 1.423093 7 C 4.509495 3.740749 2.461768 2.792148 2.444080 8 C 3.148635 2.509086 1.449876 2.446965 2.805300 9 H 2.861170 2.777446 2.190668 3.437181 3.886104 10 H 5.174614 4.628492 3.442467 3.873492 3.419687 11 N 6.701286 5.625371 4.252431 3.678894 2.441027 12 O 7.252145 6.365642 5.006863 4.712646 3.594547 13 O 7.561906 6.341315 5.006709 4.104405 2.746230 14 H 5.988057 4.568910 3.449802 2.125298 1.081395 15 H 4.145798 2.652618 2.182758 1.085119 2.113329 16 H 2.183960 1.085512 2.097121 2.595201 3.952868 17 C 1.531669 2.574397 3.203642 4.586763 5.549141 18 C 2.573019 3.699265 4.103684 5.542667 6.340677 19 C 3.849226 4.878156 5.133573 6.515023 7.173809 20 C 4.348092 5.203773 5.434162 6.692565 7.323209 21 C 3.826969 4.478872 4.795629 5.931036 6.655456 22 C 2.528477 3.147482 3.664032 4.838652 5.742820 23 H 2.706863 2.947627 3.544564 4.489187 5.469550 24 H 4.668207 5.149128 5.420619 6.390686 7.058989 25 O 5.716970 6.551563 6.694121 7.901657 8.417554 26 C 6.566112 7.245881 7.354918 8.419122 8.884744 27 H 7.561609 8.272137 8.335789 9.402388 9.801177 28 H 6.545014 7.005692 6.956994 7.891166 8.244947 29 H 6.572957 7.303638 7.581802 8.633946 9.222211 30 H 4.725644 5.783532 5.967942 7.355175 7.930209 31 H 2.788060 3.935385 4.322464 5.765835 6.544373 32 H 1.097103 2.091782 3.399321 4.513008 5.780704 33 O 1.460515 2.405076 3.248117 4.513599 5.586092 34 H 1.982490 3.219031 4.157777 5.445747 6.534778 6 7 8 9 10 6 C 0.000000 7 C 1.419816 0.000000 8 C 2.423016 1.362673 0.000000 9 H 3.394209 2.107105 1.081023 0.000000 10 H 2.158343 1.081662 2.124217 2.426750 0.000000 11 N 1.385512 2.438332 3.684631 4.543936 2.657266 12 O 2.297841 2.748469 4.110432 4.747041 2.435637 13 O 2.295785 3.590318 4.718122 5.662727 3.918248 14 H 2.163494 3.420473 3.886456 4.967129 4.307251 15 H 3.397098 3.877244 3.433012 4.342958 4.958578 16 H 4.793121 4.558260 3.450915 3.842507 5.525659 17 C 5.535045 4.483102 3.216084 2.600993 4.917619 18 C 6.051483 4.791695 3.670172 2.726697 4.942115 19 C 6.719538 5.413196 4.502458 3.541745 5.359780 20 C 6.926101 5.743903 4.913452 4.139120 5.741383 21 C 6.484424 5.492485 4.587446 4.058935 5.722541 22 C 5.781298 4.869489 3.760993 3.354258 5.320053 23 H 5.743796 5.068632 3.991691 3.865005 5.682918 24 H 6.940852 6.086612 5.296659 4.909341 6.333777 25 O 7.897081 6.711304 6.050236 5.270787 6.549033 26 C 8.420431 7.379217 6.810278 6.186159 7.259445 27 H 9.243766 8.177487 7.693650 7.030300 7.948155 28 H 7.763097 6.829195 6.397079 5.910008 6.718593 29 H 8.914262 7.927812 7.233705 6.648058 7.935501 30 H 7.342840 5.971946 5.182357 4.151546 5.749334 31 H 6.217817 4.928398 3.833679 2.841620 5.026991 32 H 6.236006 5.514561 4.166797 3.936243 6.224534 33 O 5.759790 4.852252 3.565802 3.131422 5.399920 34 H 6.676653 5.700260 4.409064 3.834344 6.166883 11 12 13 14 15 11 N 0.000000 12 O 1.265532 0.000000 13 O 1.265794 2.192100 0.000000 14 H 2.663986 3.925018 2.437715 0.000000 15 H 4.551977 5.669356 4.757490 2.441021 0.000000 16 H 6.152262 7.032289 6.692610 4.629928 2.335797 17 C 6.808114 7.157877 7.797237 6.557029 5.056840 18 C 7.214070 7.339029 8.324256 7.401666 6.155798 19 C 7.751411 7.711937 8.906576 8.230282 7.191413 20 C 7.919503 7.918548 9.011381 8.322589 7.318246 21 C 7.556063 7.754399 8.532178 7.587539 6.427815 22 C 6.996003 7.374055 7.916696 6.676637 5.242334 23 H 6.980146 7.517305 7.764490 6.298938 4.711202 24 H 7.942838 8.164849 8.839529 7.908967 6.820708 25 O 8.755973 8.609749 9.863188 9.396859 8.566364 26 C 9.210603 9.094926 10.232174 9.785075 9.026161 27 H 9.947789 9.723145 10.988451 10.700804 10.048886 28 H 8.474107 8.367128 9.443226 9.091022 8.518590 29 H 9.792538 9.795058 10.764383 10.098459 9.126503 30 H 8.282844 8.100368 9.487220 8.999655 8.088090 31 H 7.361234 7.448202 8.488708 7.611319 6.392807 32 H 7.614578 8.237680 8.397104 6.634239 4.540945 33 O 7.071387 7.534210 7.973478 6.531530 4.824967 34 H 7.978651 8.384923 8.910782 7.484865 5.716809 16 17 18 19 20 16 H 0.000000 17 C 3.428174 0.000000 18 C 4.638047 1.396545 0.000000 19 C 5.821622 2.428226 1.389014 0.000000 20 C 6.064979 2.817816 2.413782 1.394429 0.000000 21 C 5.203812 2.437498 2.779266 2.408478 1.395320 22 C 3.831978 1.394872 2.387229 2.764473 2.407580 23 H 3.375451 2.144918 3.373666 3.848903 3.383918 24 H 5.758451 3.405274 3.860041 3.398023 2.163188 25 O 7.414579 4.186443 3.632132 2.347552 1.371296 26 C 8.019235 5.071585 4.810749 3.652918 2.398404 27 H 9.073946 6.046610 5.633855 4.363447 3.273332 28 H 7.770748 5.105167 5.018096 3.999341 2.709792 29 H 7.967791 5.148921 5.068012 4.046977 2.740517 30 H 6.755555 3.411072 2.154576 1.083574 2.140839 31 H 4.865776 2.149847 1.082510 2.134525 3.386912 32 H 2.285982 2.118026 3.217806 4.388646 4.738702 33 O 3.005075 2.474180 2.832831 4.219894 5.091959 34 H 3.732440 2.685928 2.804418 4.116448 5.058371 21 22 23 24 25 21 C 0.000000 22 C 1.392169 0.000000 23 H 2.136927 1.084494 0.000000 24 H 1.081044 2.140118 2.442889 0.000000 25 O 2.447904 3.693967 4.577269 2.739255 0.000000 26 C 2.837229 4.228005 4.872019 2.548658 1.422568 27 H 3.901135 5.285761 5.957683 3.628972 2.017421 28 H 2.819615 4.144381 4.659237 2.353787 2.087633 29 H 2.835714 4.172601 4.680262 2.338057 2.088963 30 H 3.385750 3.848017 4.932412 4.290650 2.540044 31 H 3.861601 3.374602 4.277279 4.942450 4.481545 32 H 4.073181 2.767637 2.712528 4.797075 6.083161 33 O 4.908316 3.767408 4.128479 5.862968 6.403249 34 H 4.999210 3.973913 4.429209 5.975601 6.314325 26 27 28 29 30 26 C 0.000000 27 H 1.088009 0.000000 28 H 1.093851 1.778920 0.000000 29 H 1.093957 1.777621 1.783661 0.000000 30 H 3.959064 4.432291 4.430540 4.481539 0.000000 31 H 5.753696 6.497533 5.997461 6.056409 2.466733 32 H 6.832904 7.850344 6.884630 6.663353 5.294085 33 O 7.451862 8.364947 7.530793 7.545606 4.843420 34 H 7.415576 8.288860 7.632728 7.446192 4.651667 31 32 33 34 31 H 0.000000 32 H 3.499462 0.000000 33 O 2.458146 2.061316 0.000000 34 H 2.340224 2.225804 0.966487 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 1.003506 2.512057 -0.091507 2 6 0 -0.351150 2.331675 -0.698775 3 6 0 -1.294965 1.370732 -0.425761 4 6 0 -2.561503 1.383945 -1.135812 5 6 0 -3.534184 0.458499 -0.923165 6 6 0 -3.345365 -0.580291 0.031014 7 6 0 -2.127702 -0.619357 0.760155 8 6 0 -1.150823 0.306850 0.548671 9 1 0 -0.245965 0.250471 1.137453 10 1 0 -1.990195 -1.397660 1.498618 11 7 0 -4.332454 -1.527480 0.250407 12 8 0 -4.153748 -2.444435 1.104121 13 8 0 -5.415706 -1.472869 -0.402140 14 1 0 -4.463719 0.498577 -1.474322 15 1 0 -2.726855 2.168124 -1.867389 16 1 0 -0.636727 3.103531 -1.406602 17 6 0 1.875559 1.257789 0.019593 18 6 0 2.419763 0.816703 1.227741 19 6 0 3.250503 -0.295172 1.282179 20 6 0 3.567881 -0.993113 0.117454 21 6 0 3.039368 -0.567020 -1.101576 22 6 0 2.204083 0.546247 -1.134292 23 1 0 1.794714 0.863316 -2.087189 24 1 0 3.265439 -1.086168 -2.022464 25 8 0 4.406830 -2.067599 0.266102 26 6 0 4.712190 -2.848221 -0.883282 27 1 0 5.352513 -3.657553 -0.538706 28 1 0 3.808184 -3.269988 -1.332051 29 1 0 5.248540 -2.262734 -1.635795 30 1 0 3.661572 -0.633780 2.225841 31 1 0 2.178612 1.335816 2.146542 32 1 0 1.548405 3.206478 -0.743043 33 8 0 0.858218 3.180110 1.199113 34 1 0 1.724944 3.524341 1.452862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4981808 0.1701020 0.1413945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1437.8994076001 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.54D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.82D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999946 -0.007716 0.004343 -0.005467 Ang= -1.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20264403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1549 1214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2047 1374. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -935.970567387 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000776110 0.001514564 -0.003795665 2 6 0.001764521 0.000465234 0.004112696 3 6 -0.003057831 0.000090475 -0.002403486 4 6 0.000724264 0.000159037 0.002028257 5 6 -0.002409708 0.000026446 -0.000587212 6 6 0.007194907 -0.000038597 0.006667314 7 6 -0.000996803 -0.000011632 -0.002723061 8 6 0.002603800 0.000092762 0.000427939 9 1 -0.000302532 -0.000168508 0.000397004 10 1 -0.000160382 -0.000020482 0.000126381 11 7 -0.010656809 0.000491398 -0.009236710 12 8 0.006932390 -0.000042076 -0.002325863 13 8 -0.001546383 -0.000277206 0.006926006 14 1 0.000098658 -0.000044630 -0.000154591 15 1 0.000045438 -0.000085158 -0.000237002 16 1 -0.000126431 -0.000794949 -0.000167965 17 6 -0.000665035 -0.000524241 -0.000460893 18 6 -0.000133139 0.000275769 0.000633819 19 6 -0.000073000 0.000125004 -0.000037451 20 6 0.001366822 -0.002062281 -0.001947183 21 6 -0.000007813 0.000009739 0.000587535 22 6 -0.000428143 0.001202823 0.000213828 23 1 -0.000151725 -0.000322290 -0.000135017 24 1 0.000055841 0.000019927 -0.000133264 25 8 -0.000589448 0.003016709 0.001087826 26 6 -0.000539854 -0.003124146 0.000676076 27 1 -0.000007148 0.000566432 -0.000063003 28 1 0.000089191 0.000461958 -0.000236808 29 1 0.000080473 0.000583496 -0.000055089 30 1 -0.000078256 0.000034687 -0.000010580 31 1 -0.000250291 -0.000012971 -0.000214108 32 1 0.000470556 -0.000031400 0.000526771 33 8 -0.000081664 -0.001951929 0.000813057 34 1 0.000059425 0.000376036 -0.000299560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010656809 RMS 0.002258315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007308000 RMS 0.001088743 Search for a local minimum. Step number 2 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-03 DEPred=-1.10D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8435D-01 Trust test= 1.25D+00 RLast= 1.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00827 0.00845 0.01423 0.01486 Eigenvalues --- 0.01496 0.01533 0.01728 0.01732 0.01802 Eigenvalues --- 0.01855 0.01922 0.01980 0.01986 0.02125 Eigenvalues --- 0.02130 0.02152 0.02153 0.02178 0.02182 Eigenvalues --- 0.02185 0.02190 0.02213 0.02237 0.02281 Eigenvalues --- 0.02304 0.02323 0.05092 0.06219 0.08622 Eigenvalues --- 0.10060 0.10647 0.15458 0.15983 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16353 Eigenvalues --- 0.19441 0.20407 0.21982 0.21999 0.22282 Eigenvalues --- 0.22869 0.22932 0.23946 0.24204 0.24770 Eigenvalues --- 0.24962 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26199 0.29454 0.31108 0.33749 0.34158 Eigenvalues --- 0.34229 0.34874 0.35241 0.35329 0.35387 Eigenvalues --- 0.35506 0.35555 0.35679 0.35794 0.35809 Eigenvalues --- 0.35815 0.35933 0.36841 0.37744 0.38021 Eigenvalues --- 0.42352 0.42410 0.42691 0.42864 0.44645 Eigenvalues --- 0.46431 0.46829 0.47160 0.47323 0.48996 Eigenvalues --- 0.49049 0.49631 0.52026 0.54088 0.73064 Eigenvalues --- 0.80311 RFO step: Lambda=-6.15001254D-04 EMin= 3.60331376D-03 Quartic linear search produced a step of 0.42136. Iteration 1 RMS(Cart)= 0.06842323 RMS(Int)= 0.00064712 Iteration 2 RMS(Cart)= 0.00137748 RMS(Int)= 0.00002780 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82601 0.00285 0.00422 0.01080 0.01503 2.84104 R2 2.89443 -0.00095 -0.00016 -0.00457 -0.00473 2.88970 R3 2.07322 -0.00058 -0.00191 -0.00186 -0.00377 2.06945 R4 2.75997 -0.00164 -0.00333 -0.00539 -0.00872 2.75125 R5 2.59707 -0.00188 -0.00576 -0.00374 -0.00950 2.58758 R6 2.05132 0.00002 -0.00005 0.00008 0.00002 2.05134 R7 2.74399 0.00109 0.00300 0.00303 0.00604 2.75002 R8 2.73987 0.00132 0.00329 0.00377 0.00706 2.74693 R9 2.56876 -0.00095 -0.00262 -0.00180 -0.00442 2.56434 R10 2.05058 -0.00012 -0.00058 -0.00030 -0.00087 2.04971 R11 2.68926 0.00154 0.00512 0.00362 0.00875 2.69800 R12 2.04354 -0.00017 -0.00014 -0.00063 -0.00077 2.04277 R13 2.68306 0.00186 0.00466 0.00479 0.00945 2.69251 R14 2.61824 -0.00702 -0.00933 -0.01880 -0.02814 2.59010 R15 2.57508 -0.00108 -0.00287 -0.00208 -0.00495 2.57013 R16 2.04404 -0.00019 -0.00003 -0.00075 -0.00078 2.04327 R17 2.04284 -0.00046 0.00010 -0.00186 -0.00175 2.04109 R18 2.39151 0.00731 0.00619 0.01105 0.01724 2.40875 R19 2.39200 0.00710 0.00585 0.01082 0.01667 2.40867 R20 2.63909 -0.00042 0.00031 -0.00149 -0.00119 2.63790 R21 2.63593 -0.00066 0.00144 -0.00253 -0.00109 2.63484 R22 2.62486 0.00021 -0.00024 0.00071 0.00047 2.62532 R23 2.04565 -0.00000 -0.00010 0.00003 -0.00007 2.04558 R24 2.63509 0.00033 0.00182 0.00055 0.00238 2.63747 R25 2.04766 -0.00004 -0.00008 -0.00012 -0.00020 2.04745 R26 2.63677 0.00038 0.00089 0.00102 0.00190 2.63868 R27 2.59137 -0.00222 -0.00385 -0.00517 -0.00902 2.58235 R28 2.63082 0.00027 0.00005 0.00079 0.00084 2.63166 R29 2.04288 -0.00005 -0.00041 -0.00009 -0.00050 2.04238 R30 2.04940 0.00012 0.00024 0.00040 0.00063 2.05003 R31 2.68826 0.00157 0.00624 0.00327 0.00951 2.69778 R32 2.05604 -0.00021 -0.00094 -0.00058 -0.00152 2.05452 R33 2.06708 -0.00030 -0.00092 -0.00095 -0.00187 2.06521 R34 2.06728 -0.00028 -0.00148 -0.00073 -0.00221 2.06507 R35 1.82640 0.00029 -0.00014 0.00079 0.00066 1.82705 A1 2.03356 0.00055 -0.00080 0.00431 0.00351 2.03706 A2 1.85991 -0.00034 0.00301 -0.00794 -0.00491 1.85500 A3 1.90064 -0.00034 -0.01315 0.00390 -0.00925 1.89139 A4 1.85315 -0.00032 0.00402 -0.00658 -0.00261 1.85054 A5 1.94669 0.00008 0.00478 0.00149 0.00618 1.95287 A6 1.85946 0.00036 0.00338 0.00405 0.00738 1.86684 A7 2.24691 0.00097 -0.00265 0.00711 0.00446 2.25137 A8 2.00130 -0.00069 0.00319 -0.00584 -0.00266 1.99865 A9 2.03314 -0.00028 -0.00044 -0.00105 -0.00150 2.03164 A10 2.08922 -0.00030 -0.00019 -0.00143 -0.00163 2.08759 A11 2.18745 0.00066 -0.00298 0.00482 0.00183 2.18928 A12 2.00649 -0.00036 0.00316 -0.00344 -0.00030 2.00618 A13 2.14295 0.00031 -0.00162 0.00218 0.00056 2.14351 A14 2.05914 -0.00037 0.00178 -0.00331 -0.00153 2.05762 A15 2.08108 0.00006 -0.00015 0.00113 0.00098 2.08206 A16 2.10239 0.00028 -0.00095 0.00206 0.00110 2.10349 A17 2.10611 -0.00007 -0.00295 0.00059 -0.00236 2.10375 A18 2.07469 -0.00020 0.00390 -0.00264 0.00126 2.07594 A19 2.06941 -0.00075 0.00191 -0.00463 -0.00273 2.06668 A20 2.10676 0.00028 -0.00053 0.00165 0.00111 2.10787 A21 2.10699 0.00047 -0.00138 0.00300 0.00162 2.10862 A22 2.11345 0.00032 -0.00137 0.00253 0.00116 2.11461 A23 2.07080 -0.00023 0.00396 -0.00293 0.00104 2.07184 A24 2.09890 -0.00008 -0.00259 0.00039 -0.00220 2.09670 A25 2.13150 0.00021 -0.00106 0.00141 0.00034 2.13184 A26 2.08006 -0.00031 0.00072 -0.00259 -0.00187 2.07819 A27 2.07155 0.00010 0.00036 0.00118 0.00154 2.07309 A28 2.09619 -0.00006 0.00479 -0.00177 0.00287 2.09906 A29 2.09274 -0.00005 0.00437 -0.00159 0.00263 2.09537 A30 2.09425 0.00012 -0.00916 0.00345 -0.00586 2.08839 A31 2.14510 -0.00010 -0.00094 0.00004 -0.00092 2.14418 A32 2.08497 -0.00026 -0.00070 -0.00092 -0.00164 2.08333 A33 2.05189 0.00036 0.00141 0.00126 0.00268 2.05456 A34 2.11740 -0.00004 -0.00152 -0.00002 -0.00157 2.11583 A35 2.08978 -0.00002 0.00350 -0.00113 0.00233 2.09212 A36 2.07583 0.00006 -0.00180 0.00121 -0.00063 2.07520 A37 2.09907 0.00004 0.00052 0.00035 0.00087 2.09994 A38 2.10733 -0.00007 -0.00195 -0.00012 -0.00208 2.10525 A39 2.07678 0.00003 0.00146 -0.00023 0.00121 2.07799 A40 2.08367 -0.00039 0.00074 -0.00199 -0.00124 2.08242 A41 2.02739 0.00027 -0.00022 0.00139 0.00115 2.02854 A42 2.17209 0.00012 -0.00053 0.00067 0.00012 2.17221 A43 2.08517 0.00014 -0.00122 0.00149 0.00026 2.08543 A44 2.11573 -0.00019 0.00038 -0.00175 -0.00140 2.11433 A45 2.08228 0.00005 0.00090 0.00026 0.00113 2.08341 A46 2.12915 -0.00012 0.00006 -0.00109 -0.00104 2.12810 A47 2.08152 0.00035 0.00334 0.00207 0.00537 2.08689 A48 2.07250 -0.00023 -0.00325 -0.00101 -0.00431 2.06819 A49 2.06430 -0.00048 0.00316 -0.00364 -0.00048 2.06381 A50 1.85317 -0.00060 0.00076 -0.00561 -0.00486 1.84831 A51 1.94514 -0.00038 -0.00069 -0.00310 -0.00380 1.94134 A52 1.94694 -0.00052 -0.00089 -0.00425 -0.00515 1.94179 A53 1.90657 0.00042 -0.00018 0.00361 0.00342 1.90999 A54 1.90437 0.00054 -0.00019 0.00478 0.00457 1.90894 A55 1.90640 0.00055 0.00118 0.00465 0.00582 1.91222 A56 1.88148 0.00071 0.00073 0.00607 0.00679 1.88827 D1 0.82162 0.00051 0.00902 0.05014 0.05919 0.88081 D2 -2.38810 0.00057 0.01099 0.05407 0.06510 -2.32300 D3 2.88539 0.00019 0.01581 0.03862 0.05442 2.93981 D4 -0.32433 0.00024 0.01778 0.04255 0.06032 -0.26401 D5 -1.39823 0.00026 0.01494 0.04114 0.05605 -1.34218 D6 1.67524 0.00032 0.01692 0.04507 0.06196 1.73720 D7 -2.16994 -0.00010 0.02530 -0.01878 0.00654 -2.16340 D8 1.02618 -0.00017 0.03109 -0.02727 0.00383 1.03001 D9 2.04580 0.00024 0.01908 -0.00653 0.01256 2.05836 D10 -1.04127 0.00017 0.02486 -0.01502 0.00986 -1.03141 D11 0.02701 -0.00004 0.01044 -0.00831 0.00210 0.02912 D12 -3.06006 -0.00012 0.01623 -0.01680 -0.00060 -3.06065 D13 -2.85049 0.00027 0.00693 -0.00396 0.00298 -2.84751 D14 1.16429 -0.00025 0.01491 -0.01397 0.00098 1.16526 D15 -0.85063 -0.00011 0.00584 -0.00923 -0.00345 -0.85408 D16 3.13640 -0.00018 -0.00484 -0.00881 -0.01365 3.12275 D17 0.00429 -0.00009 -0.00194 -0.00268 -0.00463 -0.00034 D18 0.06399 -0.00023 -0.00697 -0.01265 -0.01962 0.04437 D19 -3.06813 -0.00013 -0.00407 -0.00652 -0.01060 -3.07873 D20 3.13222 0.00014 0.00533 0.01034 0.01567 -3.13529 D21 -0.00566 0.00012 0.00391 0.00942 0.01333 0.00767 D22 -0.01790 0.00006 0.00271 0.00487 0.00758 -0.01033 D23 3.12740 0.00005 0.00129 0.00394 0.00523 3.13264 D24 -3.13326 -0.00014 -0.00630 -0.01007 -0.01638 3.13355 D25 0.02230 -0.00016 -0.00750 -0.01035 -0.01786 0.00445 D26 0.01742 -0.00006 -0.00351 -0.00421 -0.00772 0.00970 D27 -3.11021 -0.00007 -0.00471 -0.00449 -0.00920 -3.11941 D28 0.00487 -0.00001 -0.00037 -0.00106 -0.00142 0.00344 D29 -3.13743 -0.00001 -0.00086 -0.00070 -0.00155 -3.13898 D30 -3.14049 0.00001 0.00108 -0.00013 0.00095 -3.13954 D31 0.00040 0.00001 0.00059 0.00023 0.00082 0.00122 D32 0.00964 -0.00005 -0.00140 -0.00362 -0.00502 0.00462 D33 -3.13982 -0.00003 -0.00125 -0.00183 -0.00308 3.14028 D34 -3.13126 -0.00005 -0.00092 -0.00397 -0.00489 -3.13615 D35 0.00246 -0.00003 -0.00077 -0.00219 -0.00295 -0.00049 D36 -0.01006 0.00006 0.00060 0.00427 0.00486 -0.00520 D37 3.12231 0.00004 0.00122 0.00344 0.00465 3.12696 D38 3.13941 0.00004 0.00044 0.00249 0.00292 -3.14086 D39 -0.01141 0.00002 0.00106 0.00166 0.00271 -0.00869 D40 -3.13855 -0.00020 0.00027 -0.01657 -0.01629 3.12835 D41 -0.00002 0.00022 -0.00179 0.01754 0.01575 0.01573 D42 -0.00500 -0.00019 0.00045 -0.01478 -0.01433 -0.01932 D43 3.13353 0.00023 -0.00161 0.01933 0.01771 -3.13194 D44 -0.00406 -0.00000 0.00200 -0.00022 0.00176 -0.00229 D45 3.12363 0.00001 0.00320 0.00003 0.00321 3.12685 D46 -3.13628 0.00001 0.00133 0.00063 0.00196 -3.13432 D47 -0.00859 0.00003 0.00253 0.00088 0.00341 -0.00518 D48 -3.09572 -0.00014 0.00265 -0.01131 -0.00863 -3.10435 D49 0.06628 -0.00023 -0.00452 -0.01487 -0.01940 0.04688 D50 -0.00768 -0.00008 -0.00308 -0.00303 -0.00609 -0.01378 D51 -3.12886 -0.00018 -0.01025 -0.00659 -0.01687 3.13746 D52 3.09275 0.00020 -0.00324 0.01528 0.01202 3.10477 D53 -0.05434 0.00018 0.00699 0.01003 0.01706 -0.03728 D54 0.00279 0.00015 0.00229 0.00727 0.00956 0.01235 D55 3.13889 0.00012 0.01252 0.00202 0.01460 -3.12970 D56 0.00845 -0.00002 0.00208 -0.00268 -0.00061 0.00784 D57 -3.13336 -0.00000 -0.00431 0.00125 -0.00305 -3.13641 D58 3.12979 0.00007 0.00931 0.00083 0.01010 3.13989 D59 -0.01202 0.00009 0.00292 0.00475 0.00765 -0.00437 D60 -0.00406 0.00007 -0.00019 0.00432 0.00411 0.00005 D61 3.12878 0.00017 -0.00544 0.01281 0.00737 3.13615 D62 3.13775 0.00005 0.00606 0.00046 0.00652 -3.13892 D63 -0.01260 0.00015 0.00081 0.00896 0.00977 -0.00282 D64 -0.00075 -0.00001 -0.00059 -0.00021 -0.00078 -0.00153 D65 -3.14112 -0.00005 -0.00754 0.00004 -0.00747 3.13459 D66 -3.13281 -0.00012 0.00513 -0.00946 -0.00433 -3.13714 D67 0.01000 -0.00016 -0.00183 -0.00921 -0.01102 -0.00102 D68 3.09287 0.00019 0.01161 0.00874 0.02034 3.11321 D69 -0.05798 0.00029 0.00606 0.01771 0.02378 -0.03420 D70 0.00135 -0.00010 -0.00050 -0.00573 -0.00622 -0.00487 D71 -3.13477 -0.00008 -0.01078 -0.00051 -0.01124 3.13717 D72 -3.14144 -0.00006 0.00631 -0.00597 0.00035 -3.14109 D73 0.00562 -0.00004 -0.00397 -0.00075 -0.00467 0.00095 D74 -3.10557 -0.00006 -0.00096 -0.00633 -0.00729 -3.11285 D75 -1.03115 -0.00012 -0.00109 -0.00708 -0.00817 -1.03933 D76 1.10487 -0.00005 -0.00070 -0.00634 -0.00705 1.09782 Item Value Threshold Converged? Maximum Force 0.007308 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.295994 0.001800 NO RMS Displacement 0.068811 0.001200 NO Predicted change in Energy=-4.425516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049888 -0.056085 0.023379 2 6 0 0.035319 -0.085479 1.526435 3 6 0 1.088831 -0.032378 2.399496 4 6 0 0.836739 -0.052252 3.832607 5 6 0 1.830475 0.004598 4.754930 6 6 0 3.195453 0.092411 4.345646 7 6 0 3.484252 0.124385 2.950774 8 6 0 2.489800 0.066880 2.024760 9 1 0 2.751347 0.107845 0.977611 10 1 0 4.515425 0.204685 2.635598 11 7 0 4.203134 0.151652 5.272833 12 8 0 5.419360 0.215335 4.896692 13 8 0 3.929053 0.111352 6.516978 14 1 0 1.601274 -0.015100 5.811154 15 1 0 -0.193474 -0.116722 4.165754 16 1 0 -0.956668 -0.097804 1.967087 17 6 0 0.993515 -1.036503 -0.674254 18 6 0 1.972229 -0.629335 -1.582503 19 6 0 2.782799 -1.553191 -2.230198 20 6 0 2.625939 -2.918995 -1.989540 21 6 0 1.646131 -3.346805 -1.091385 22 6 0 0.844987 -2.404772 -0.450985 23 1 0 0.086023 -2.755087 0.240470 24 1 0 1.494864 -4.397416 -0.887864 25 8 0 3.462741 -3.753175 -2.676046 26 6 0 3.363518 -5.156977 -2.436165 27 1 0 4.128744 -5.619636 -3.054541 28 1 0 3.552569 -5.393358 -1.386055 29 1 0 2.382158 -5.540130 -2.726534 30 1 0 3.542662 -1.225950 -2.929783 31 1 0 2.114780 0.424421 -1.785051 32 1 0 -0.960808 -0.327949 -0.298864 33 8 0 0.278067 1.316063 -0.406489 34 1 0 0.025877 1.386674 -1.337180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503414 0.000000 3 C 2.593434 1.369286 0.000000 4 C 3.889649 2.441682 1.455250 0.000000 5 C 5.055863 3.695116 2.469711 1.356990 0.000000 6 C 5.347768 4.238637 2.870702 2.418195 1.427721 7 C 4.516311 3.737369 2.463031 2.796096 2.450369 8 C 3.158135 2.509187 1.453614 2.452573 2.809344 9 H 2.869723 2.777659 2.192118 3.441273 3.889319 10 H 5.180030 4.624478 3.442890 3.877058 3.426450 11 N 6.696967 5.609137 4.241322 3.667212 2.432973 12 O 7.256313 6.359012 5.005081 4.712143 3.597861 13 O 7.565896 6.332885 5.004116 4.098172 2.742305 14 H 5.992230 4.562454 3.449972 2.121448 1.080986 15 H 4.149961 2.649401 2.184281 1.084657 2.111449 16 H 2.189269 1.085525 2.091727 2.588156 3.943441 17 C 1.529164 2.581786 3.235011 4.615748 5.591103 18 C 2.569604 3.703093 4.122265 5.562893 6.370638 19 C 3.845612 4.880073 5.159115 6.541986 7.219809 20 C 4.345588 5.205978 5.473472 6.731779 7.393783 21 C 3.823548 4.481511 4.845849 5.979539 6.741311 22 C 2.524585 3.153549 3.716579 4.887083 5.820464 23 H 2.707959 2.963627 3.616650 4.557668 5.571294 24 H 4.665348 5.152855 5.479521 6.449530 7.164600 25 O 5.709898 6.546760 6.726137 7.934437 8.485550 26 C 6.561143 7.245633 7.404008 8.469967 8.983536 27 H 7.554055 8.268517 8.378845 9.448062 9.894538 28 H 6.537718 7.001944 7.010029 7.945916 8.355551 29 H 6.563250 7.304014 7.634410 8.690654 9.328487 30 H 4.721146 5.784463 5.987247 7.377636 7.968730 31 H 2.786589 3.943360 4.332629 5.780890 6.559606 32 H 1.095106 2.093508 3.401401 4.514005 5.782965 33 O 1.455899 2.399884 3.217015 4.489358 5.547086 34 H 1.983242 3.219877 4.135980 5.427219 6.502346 6 7 8 9 10 6 C 0.000000 7 C 1.424815 0.000000 8 C 2.425925 1.360052 0.000000 9 H 3.397224 2.104945 1.080096 0.000000 10 H 2.163145 1.081250 2.120206 2.422864 0.000000 11 N 1.370622 2.430945 3.673238 4.534152 2.656190 12 O 2.294456 2.745818 4.105162 4.742262 2.435109 13 O 2.291988 3.593860 4.717356 5.663178 3.926532 14 H 2.168104 3.427366 3.890113 4.970002 4.315638 15 H 3.400135 3.880718 3.437662 4.345878 4.961694 16 H 4.788928 4.553985 3.450882 3.843271 5.521070 17 C 5.596640 4.548875 3.277347 2.669863 4.989943 18 C 6.095912 4.837862 3.710114 2.775724 4.995580 19 C 6.791172 5.490789 4.562362 3.612488 5.456015 20 C 7.037577 5.865625 5.004857 4.240457 5.892320 21 C 6.617394 5.636212 4.698445 4.175746 5.893754 22 C 5.896464 4.993427 3.865720 3.462418 5.459705 23 H 5.884664 5.213929 4.114041 3.980415 5.840932 24 H 7.102125 6.256156 5.422473 5.035487 6.535894 25 O 8.010252 6.833523 6.134902 5.363093 6.707188 26 C 8.577720 7.544963 6.924733 6.304520 7.469745 27 H 9.394748 8.335044 7.798840 7.138593 8.151683 28 H 7.941888 7.018421 6.525131 6.040870 6.959804 29 H 9.077593 8.095255 7.350167 6.764364 8.142862 30 H 7.402061 6.033885 5.227565 4.203917 5.828075 31 H 6.234062 4.938978 3.844884 2.852672 5.035228 32 H 6.246814 5.524791 4.178734 3.949608 6.235696 33 O 5.708875 4.792800 3.516133 3.081012 5.333353 34 H 6.634443 5.651573 4.372117 3.797610 6.110328 11 12 13 14 15 11 N 0.000000 12 O 1.274654 0.000000 13 O 1.274614 2.203895 0.000000 14 H 2.662193 3.932826 2.435720 0.000000 15 H 4.541785 5.669959 4.751368 2.436963 0.000000 16 H 6.133004 7.023844 6.679485 4.618091 2.327436 17 C 6.861575 7.224310 7.851674 6.593418 5.067605 18 C 7.251380 7.387568 8.365367 7.428395 6.164049 19 C 7.824277 7.802032 8.977621 8.271944 7.199294 20 C 8.041049 8.065198 9.123703 8.386499 7.327310 21 C 7.699398 7.923583 8.663589 7.664679 6.438562 22 C 7.111578 7.509162 8.024640 6.745138 5.256221 23 H 7.122107 7.677779 7.898095 6.390308 4.737820 24 H 8.122988 8.374977 9.004774 8.005802 6.834755 25 O 8.887099 8.770622 9.983172 9.458902 8.567493 26 C 9.397613 9.319819 10.403552 9.877382 9.035579 27 H 10.132051 9.946592 11.157871 10.788859 10.054665 28 H 8.689715 8.626428 9.638542 9.194184 8.526330 29 H 9.985099 10.023151 10.944160 10.199404 9.140617 30 H 8.343676 8.176370 9.548768 9.035437 8.095415 31 H 7.365415 7.457188 8.503721 7.626217 6.405696 32 H 7.611841 8.245939 8.399966 6.632832 4.535001 33 O 7.001193 7.467813 7.919307 6.494764 4.814627 34 H 7.916250 8.326035 8.862788 7.452887 5.708817 16 17 18 19 20 16 H 0.000000 17 C 3.414828 0.000000 18 C 4.632553 1.395917 0.000000 19 C 5.806803 2.426822 1.389260 0.000000 20 C 6.037308 2.817545 2.415690 1.395686 0.000000 21 C 5.165735 2.436678 2.780680 2.409556 1.396327 22 C 3.796727 1.394298 2.388133 2.765122 2.409018 23 H 3.336100 2.147973 3.376362 3.849851 3.383930 24 H 5.713792 3.404807 3.861196 3.398565 2.163041 25 O 7.379133 4.181454 3.629854 2.345427 1.366523 26 C 7.977961 5.069472 4.812896 3.656081 2.398345 27 H 9.031544 6.041567 5.632100 4.362004 3.268962 28 H 7.721377 5.102705 5.023144 4.006495 2.710223 29 H 7.924440 5.140315 5.058929 4.037641 2.733668 30 H 6.745074 3.409025 2.153456 1.083466 2.142624 31 H 4.876992 2.150675 1.082474 2.134329 3.388441 32 H 2.277612 2.112426 3.215784 4.387011 4.736735 33 O 3.026129 2.473486 2.835096 4.222821 5.094534 34 H 3.753298 2.692133 2.812963 4.128063 5.071951 21 22 23 24 25 21 C 0.000000 22 C 1.392612 0.000000 23 H 2.134924 1.084830 0.000000 24 H 1.080780 2.140989 2.440331 0.000000 25 O 2.444660 3.690762 4.572141 2.735906 0.000000 26 C 2.834533 4.225940 4.865740 2.542840 1.427603 27 H 3.896551 5.281753 5.950322 3.622932 2.017547 28 H 2.812422 4.139686 4.650053 2.339710 2.088623 29 H 2.833042 4.167912 4.672453 2.339614 2.088880 30 H 3.387413 3.848572 4.933266 4.291981 2.541188 31 H 3.863024 3.375861 4.281105 4.943617 4.479195 32 H 4.066658 2.756307 2.697727 4.789342 6.078730 33 O 4.907445 3.764039 4.126705 5.861413 6.402360 34 H 5.009137 3.978862 4.432468 5.984605 6.326345 26 27 28 29 30 26 C 0.000000 27 H 1.087204 0.000000 28 H 1.092862 1.779614 0.000000 29 H 1.092789 1.778896 1.785577 0.000000 30 H 3.965946 4.434358 4.444152 4.472162 0.000000 31 H 5.756328 6.496021 6.006079 6.044316 2.464343 32 H 6.825493 7.842145 6.871020 6.651002 5.292389 33 O 7.452506 8.363242 7.529823 7.537718 4.846279 34 H 7.427448 8.298869 7.642563 7.447347 4.661541 31 32 33 34 31 H 0.000000 32 H 3.497721 0.000000 33 O 2.463528 2.061352 0.000000 34 H 2.343082 2.234184 0.966835 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990429 2.476375 -0.063424 2 6 0 -0.352861 2.277330 -0.708565 3 6 0 -1.304880 1.329976 -0.441874 4 6 0 -2.556882 1.340071 -1.183589 5 6 0 -3.546856 0.437448 -0.967617 6 6 0 -3.397070 -0.579938 0.022776 7 6 0 -2.189481 -0.618339 0.777992 8 6 0 -1.195810 0.284984 0.562660 9 1 0 -0.302207 0.228922 1.166761 10 1 0 -2.076619 -1.378365 1.538731 11 7 0 -4.394291 -1.493293 0.246242 12 8 0 -4.244540 -2.406440 1.122872 13 8 0 -5.464362 -1.452087 -0.445056 14 1 0 -4.461690 0.477666 -1.542067 15 1 0 -2.692559 2.105808 -1.939710 16 1 0 -0.612040 3.026871 -1.449766 17 6 0 1.893192 1.246334 0.038372 18 6 0 2.415310 0.788334 1.249244 19 6 0 3.267836 -0.307529 1.297469 20 6 0 3.628878 -0.971459 0.124103 21 6 0 3.124443 -0.522761 -1.098167 22 6 0 2.269819 0.576450 -1.125018 23 1 0 1.890651 0.914010 -2.083737 24 1 0 3.389675 -1.010756 -2.025312 25 8 0 4.476330 -2.033815 0.267659 26 6 0 4.845807 -2.766091 -0.900805 27 1 0 5.489813 -3.571461 -0.556351 28 1 0 3.968525 -3.188858 -1.396781 29 1 0 5.396588 -2.137345 -1.604726 30 1 0 3.663638 -0.657637 2.243336 31 1 0 2.149091 1.285105 2.173417 32 1 0 1.528544 3.195347 -0.690139 33 8 0 0.788042 3.109855 1.231715 34 1 0 1.633628 3.476523 1.523789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5107675 0.1650399 0.1394414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1434.3718685598 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.53D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.95D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.002496 0.002936 -0.002112 Ang= -0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20608923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1723 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1800 1650. Error on total polarization charges = 0.02366 SCF Done: E(RB3LYP) = -935.970969348 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211344 0.002311044 -0.000186506 2 6 -0.000318860 -0.000920047 0.000185724 3 6 0.000246762 0.000796348 -0.000191338 4 6 0.000713713 -0.000025017 -0.000089051 5 6 -0.000653275 0.000200139 -0.001041988 6 6 0.001185805 0.000948353 0.001193964 7 6 -0.001127477 0.000188954 -0.000699431 8 6 -0.000444999 -0.000322247 0.000652667 9 1 -0.000198902 -0.000122496 -0.000673927 10 1 0.000119759 -0.000091336 0.000448262 11 7 -0.000788085 -0.004075258 -0.000921089 12 8 0.001029010 0.001533480 -0.000213983 13 8 -0.000135173 0.001345371 0.001194537 14 1 0.000464534 0.000013993 0.000083129 15 1 -0.000226908 -0.000115296 -0.000158462 16 1 -0.000118003 -0.000544501 -0.000381431 17 6 -0.000114752 -0.000034538 0.000620884 18 6 0.000233344 -0.000472077 0.000061353 19 6 -0.000406448 -0.000151061 0.000022835 20 6 -0.000081615 0.000153409 -0.000032505 21 6 -0.000130200 0.000705469 -0.000201568 22 6 0.000190696 -0.000148200 -0.000052087 23 1 0.000146537 0.000276424 0.000156909 24 1 -0.000038874 -0.000049594 0.000068072 25 8 0.000721646 -0.000742089 -0.000010209 26 6 -0.000026764 0.000308824 -0.000124930 27 1 0.000135947 0.000041731 -0.000141303 28 1 0.000053352 0.000069997 0.000046732 29 1 -0.000217403 0.000048061 0.000020906 30 1 0.000078884 -0.000149078 -0.000051546 31 1 0.000022458 0.000057042 0.000307932 32 1 -0.000719900 0.000101516 0.000255894 33 8 0.000043693 -0.001066687 -0.000348248 34 1 0.000150153 -0.000070632 0.000199802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075258 RMS 0.000676885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052717 RMS 0.000472931 Search for a local minimum. Step number 3 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.02D-04 DEPred=-4.43D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4853D-01 5.2922D-01 Trust test= 9.08D-01 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00654 0.00843 0.01424 0.01462 Eigenvalues --- 0.01491 0.01518 0.01728 0.01797 0.01844 Eigenvalues --- 0.01862 0.01927 0.01982 0.02055 0.02127 Eigenvalues --- 0.02151 0.02152 0.02177 0.02182 0.02185 Eigenvalues --- 0.02189 0.02212 0.02234 0.02279 0.02303 Eigenvalues --- 0.02309 0.02576 0.05044 0.06149 0.08589 Eigenvalues --- 0.10107 0.10693 0.15308 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16437 Eigenvalues --- 0.19704 0.21145 0.21868 0.22000 0.22125 Eigenvalues --- 0.22816 0.23040 0.23653 0.24037 0.24890 Eigenvalues --- 0.24969 0.24999 0.25000 0.25000 0.25187 Eigenvalues --- 0.27030 0.29446 0.32060 0.33801 0.34153 Eigenvalues --- 0.34221 0.34684 0.34956 0.35310 0.35329 Eigenvalues --- 0.35495 0.35554 0.35679 0.35794 0.35809 Eigenvalues --- 0.35812 0.36001 0.37192 0.37800 0.38582 Eigenvalues --- 0.42355 0.42415 0.42733 0.42940 0.44570 Eigenvalues --- 0.46434 0.46832 0.47175 0.47334 0.49003 Eigenvalues --- 0.49064 0.49826 0.52011 0.54101 0.70830 Eigenvalues --- 0.80312 RFO step: Lambda=-5.69020818D-04 EMin= 3.51278809D-03 Quartic linear search produced a step of -0.07208. Iteration 1 RMS(Cart)= 0.05048723 RMS(Int)= 0.00112051 Iteration 2 RMS(Cart)= 0.00153663 RMS(Int)= 0.00036464 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00036464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84104 -0.00059 -0.00108 0.00871 0.00763 2.84867 R2 2.88970 0.00010 0.00034 -0.00258 -0.00224 2.88746 R3 2.06945 0.00056 0.00027 -0.00131 -0.00104 2.06841 R4 2.75125 -0.00099 0.00063 -0.00881 -0.00818 2.74307 R5 2.58758 -0.00013 0.00068 -0.00773 -0.00704 2.58053 R6 2.05134 -0.00004 -0.00000 -0.00011 -0.00011 2.05123 R7 2.75002 -0.00041 -0.00044 0.00355 0.00311 2.75314 R8 2.74693 -0.00077 -0.00051 0.00337 0.00286 2.74979 R9 2.56434 0.00011 0.00032 -0.00326 -0.00294 2.56140 R10 2.04971 0.00017 0.00006 -0.00024 -0.00018 2.04953 R11 2.69800 0.00009 -0.00063 0.00707 0.00644 2.70445 R12 2.04277 -0.00002 0.00006 -0.00056 -0.00050 2.04227 R13 2.69251 0.00015 -0.00068 0.00747 0.00679 2.69930 R14 2.59010 0.00006 0.00203 -0.01971 -0.01768 2.57242 R15 2.57013 -0.00002 0.00036 -0.00391 -0.00355 2.56658 R16 2.04327 -0.00002 0.00006 -0.00054 -0.00049 2.04278 R17 2.04109 0.00060 0.00013 0.00052 0.00065 2.04174 R18 2.40875 0.00112 -0.00124 0.01359 0.01235 2.42109 R19 2.40867 0.00115 -0.00120 0.01318 0.01198 2.42066 R20 2.63790 -0.00004 0.00009 -0.00072 -0.00063 2.63727 R21 2.63484 -0.00039 0.00008 -0.00102 -0.00094 2.63390 R22 2.62532 0.00010 -0.00003 0.00041 0.00038 2.62570 R23 2.04558 -0.00000 0.00000 -0.00007 -0.00007 2.04551 R24 2.63747 -0.00037 -0.00017 0.00128 0.00111 2.63857 R25 2.04745 0.00004 0.00001 -0.00003 -0.00002 2.04743 R26 2.63868 0.00008 -0.00014 0.00158 0.00144 2.64011 R27 2.58235 0.00068 0.00065 -0.00535 -0.00470 2.57765 R28 2.63166 -0.00001 -0.00006 0.00049 0.00043 2.63208 R29 2.04238 0.00007 0.00004 -0.00025 -0.00021 2.04216 R30 2.05003 -0.00009 -0.00005 0.00022 0.00017 2.05020 R31 2.69778 -0.00048 -0.00069 0.00661 0.00592 2.70370 R32 2.05452 0.00016 0.00011 -0.00078 -0.00067 2.05384 R33 2.06521 0.00004 0.00013 -0.00129 -0.00116 2.06405 R34 2.06507 0.00017 0.00016 -0.00131 -0.00115 2.06392 R35 1.82705 -0.00023 -0.00005 -0.00005 -0.00009 1.82696 A1 2.03706 -0.00178 -0.00025 -0.00776 -0.00803 2.02904 A2 1.85500 0.00004 0.00035 -0.00195 -0.00157 1.85342 A3 1.89139 0.00133 0.00067 -0.00520 -0.00454 1.88685 A4 1.85054 0.00084 0.00019 0.00529 0.00545 1.85599 A5 1.95287 -0.00014 -0.00045 0.00326 0.00276 1.95563 A6 1.86684 -0.00020 -0.00053 0.00790 0.00735 1.87418 A7 2.25137 -0.00205 -0.00032 -0.00667 -0.00700 2.24436 A8 1.99865 0.00061 0.00019 0.00138 0.00156 2.00020 A9 2.03164 0.00144 0.00011 0.00581 0.00590 2.03755 A10 2.08759 0.00124 0.00012 0.00369 0.00382 2.09140 A11 2.18928 -0.00110 -0.00013 -0.00370 -0.00383 2.18545 A12 2.00618 -0.00014 0.00002 0.00005 0.00005 2.00624 A13 2.14351 0.00002 -0.00004 -0.00016 -0.00021 2.14330 A14 2.05762 -0.00024 0.00011 -0.00172 -0.00161 2.05601 A15 2.08206 0.00022 -0.00007 0.00188 0.00182 2.08388 A16 2.10349 0.00046 -0.00008 0.00236 0.00228 2.10577 A17 2.10375 0.00025 0.00017 -0.00053 -0.00036 2.10339 A18 2.07594 -0.00071 -0.00009 -0.00183 -0.00192 2.07402 A19 2.06668 -0.00096 0.00020 -0.00458 -0.00439 2.06229 A20 2.10787 0.00053 -0.00008 0.00246 0.00238 2.11025 A21 2.10862 0.00042 -0.00012 0.00212 0.00200 2.11062 A22 2.11461 0.00046 -0.00008 0.00214 0.00205 2.11666 A23 2.07184 -0.00070 -0.00007 -0.00183 -0.00191 2.06993 A24 2.09670 0.00024 0.00016 -0.00027 -0.00011 2.09659 A25 2.13184 0.00015 -0.00002 0.00030 0.00027 2.13210 A26 2.07819 -0.00045 0.00013 -0.00326 -0.00312 2.07507 A27 2.07309 0.00030 -0.00011 0.00299 0.00288 2.07597 A28 2.09906 0.00006 -0.00021 0.00452 0.00160 2.10067 A29 2.09537 0.00027 -0.00019 0.00499 0.00209 2.09746 A30 2.08839 -0.00025 0.00042 -0.00612 -0.00842 2.07997 A31 2.14418 0.00024 0.00007 0.00021 0.00027 2.14445 A32 2.08333 0.00011 0.00012 -0.00064 -0.00053 2.08280 A33 2.05456 -0.00034 -0.00019 0.00082 0.00062 2.05518 A34 2.11583 0.00028 0.00011 -0.00034 -0.00023 2.11560 A35 2.09212 -0.00033 -0.00017 0.00076 0.00059 2.09270 A36 2.07520 0.00005 0.00005 -0.00038 -0.00033 2.07487 A37 2.09994 0.00009 -0.00006 0.00105 0.00098 2.10093 A38 2.10525 0.00013 0.00015 -0.00099 -0.00084 2.10441 A39 2.07799 -0.00023 -0.00009 -0.00005 -0.00014 2.07785 A40 2.08242 -0.00044 0.00009 -0.00218 -0.00209 2.08033 A41 2.02854 0.00003 -0.00008 0.00074 0.00066 2.02919 A42 2.17221 0.00041 -0.00001 0.00146 0.00145 2.17366 A43 2.08543 0.00034 -0.00002 0.00116 0.00114 2.08657 A44 2.11433 -0.00011 0.00010 -0.00106 -0.00096 2.11338 A45 2.08341 -0.00024 -0.00008 -0.00011 -0.00019 2.08322 A46 2.12810 0.00006 0.00008 -0.00050 -0.00042 2.12768 A47 2.08689 -0.00029 -0.00039 0.00268 0.00229 2.08918 A48 2.06819 0.00023 0.00031 -0.00217 -0.00187 2.06633 A49 2.06381 0.00003 0.00003 0.00078 0.00081 2.06463 A50 1.84831 -0.00012 0.00035 -0.00337 -0.00302 1.84528 A51 1.94134 -0.00009 0.00027 -0.00311 -0.00284 1.93850 A52 1.94179 -0.00009 0.00037 -0.00391 -0.00354 1.93825 A53 1.90999 0.00009 -0.00025 0.00250 0.00225 1.91224 A54 1.90894 0.00015 -0.00033 0.00368 0.00335 1.91229 A55 1.91222 0.00007 -0.00042 0.00417 0.00375 1.91597 A56 1.88827 -0.00005 -0.00049 0.00402 0.00353 1.89180 D1 0.88081 -0.00010 -0.00427 0.04175 0.03750 0.91831 D2 -2.32300 0.00002 -0.00469 0.05247 0.04779 -2.27521 D3 2.93981 -0.00007 -0.00392 0.04241 0.03850 2.97830 D4 -0.26401 0.00004 -0.00435 0.05313 0.04879 -0.21522 D5 -1.34218 0.00035 -0.00404 0.04810 0.04405 -1.29813 D6 1.73720 0.00046 -0.00447 0.05882 0.05433 1.79153 D7 -2.16340 -0.00009 -0.00047 0.02670 0.02622 -2.13718 D8 1.03001 -0.00023 -0.00028 0.01756 0.01728 1.04729 D9 2.05836 0.00031 -0.00091 0.02995 0.02906 2.08742 D10 -1.03141 0.00017 -0.00071 0.02081 0.02011 -1.01129 D11 0.02912 0.00013 -0.00015 0.01569 0.01553 0.04465 D12 -3.06065 -0.00001 0.00004 0.00655 0.00659 -3.05407 D13 -2.84751 -0.00073 -0.00021 -0.00752 -0.00773 -2.85524 D14 1.16526 0.00068 -0.00007 0.00444 0.00439 1.16965 D15 -0.85408 -0.00014 0.00025 -0.00833 -0.00809 -0.86218 D16 3.12275 -0.00003 0.00098 -0.00836 -0.00737 3.11538 D17 -0.00034 -0.00021 0.00033 -0.01072 -0.01038 -0.01072 D18 0.04437 -0.00012 0.00141 -0.01911 -0.01770 0.02666 D19 -3.07873 -0.00030 0.00076 -0.02148 -0.02072 -3.09944 D20 -3.13529 -0.00005 -0.00113 0.00773 0.00659 -3.12870 D21 0.00767 -0.00004 -0.00096 0.00622 0.00526 0.01293 D22 -0.01033 0.00009 -0.00055 0.00981 0.00926 -0.00106 D23 3.13264 0.00010 -0.00038 0.00831 0.00793 3.14057 D24 3.13355 0.00009 0.00118 -0.00757 -0.00640 3.12715 D25 0.00445 0.00005 0.00129 -0.01061 -0.00932 -0.00487 D26 0.00970 -0.00009 0.00056 -0.00988 -0.00932 0.00037 D27 -3.11941 -0.00014 0.00066 -0.01291 -0.01225 -3.13165 D28 0.00344 -0.00007 0.00010 -0.00420 -0.00410 -0.00065 D29 -3.13898 -0.00002 0.00011 -0.00224 -0.00213 -3.14111 D30 -3.13954 -0.00008 -0.00007 -0.00268 -0.00275 3.14090 D31 0.00122 -0.00004 -0.00006 -0.00072 -0.00078 0.00044 D32 0.00462 0.00004 0.00036 -0.00198 -0.00162 0.00300 D33 3.14028 -0.00002 0.00022 -0.00365 -0.00342 3.13686 D34 -3.13615 -0.00001 0.00035 -0.00391 -0.00356 -3.13971 D35 -0.00049 -0.00007 0.00021 -0.00557 -0.00536 -0.00585 D36 -0.00520 -0.00004 -0.00035 0.00185 0.00150 -0.00370 D37 3.12696 0.00005 -0.00034 0.00565 0.00532 3.13228 D38 -3.14086 0.00003 -0.00021 0.00351 0.00330 -3.13755 D39 -0.00869 0.00012 -0.00020 0.00731 0.00712 -0.00158 D40 3.12835 0.00157 0.00117 0.07185 0.07290 -3.08194 D41 0.01573 -0.00140 -0.00114 -0.06420 -0.06521 -0.04948 D42 -0.01932 0.00150 0.00103 0.07012 0.07102 0.05170 D43 -3.13194 -0.00147 -0.00128 -0.06593 -0.06708 3.08417 D44 -0.00229 0.00007 -0.00013 0.00444 0.00431 0.00202 D45 3.12685 0.00011 -0.00023 0.00743 0.00719 3.13404 D46 -3.13432 -0.00002 -0.00014 0.00060 0.00045 -3.13387 D47 -0.00518 0.00002 -0.00025 0.00358 0.00333 -0.00185 D48 -3.10435 -0.00005 0.00062 -0.00809 -0.00747 -3.11183 D49 0.04688 0.00004 0.00140 -0.01308 -0.01169 0.03519 D50 -0.01378 0.00010 0.00044 0.00086 0.00130 -0.01247 D51 3.13746 0.00018 0.00122 -0.00413 -0.00291 3.13455 D52 3.10477 0.00005 -0.00087 0.00953 0.00866 3.11343 D53 -0.03728 -0.00003 -0.00123 0.01253 0.01130 -0.02598 D54 0.01235 -0.00010 -0.00069 0.00087 0.00018 0.01253 D55 -3.12970 -0.00018 -0.00105 0.00387 0.00282 -3.12688 D56 0.00784 -0.00007 0.00004 -0.00342 -0.00338 0.00446 D57 -3.13641 0.00003 0.00022 -0.00224 -0.00202 -3.13843 D58 3.13989 -0.00016 -0.00073 0.00153 0.00080 3.14069 D59 -0.00437 -0.00006 -0.00055 0.00271 0.00216 -0.00221 D60 0.00005 0.00005 -0.00030 0.00419 0.00389 0.00394 D61 3.13615 0.00011 -0.00053 0.00726 0.00673 -3.14031 D62 -3.13892 -0.00005 -0.00047 0.00302 0.00255 -3.13637 D63 -0.00282 0.00001 -0.00070 0.00610 0.00539 0.00256 D64 -0.00153 -0.00005 0.00006 -0.00247 -0.00241 -0.00394 D65 3.13459 0.00006 0.00054 -0.00369 -0.00315 3.13144 D66 -3.13714 -0.00011 0.00031 -0.00581 -0.00550 3.14055 D67 -0.00102 -0.00000 0.00079 -0.00703 -0.00624 -0.00726 D68 3.11321 0.00006 -0.00147 0.01782 0.01635 3.12955 D69 -0.03420 0.00011 -0.00171 0.02105 0.01934 -0.01486 D70 -0.00487 0.00008 0.00045 -0.00005 0.00040 -0.00447 D71 3.13717 0.00015 0.00081 -0.00302 -0.00221 3.13497 D72 -3.14109 -0.00003 -0.00003 0.00116 0.00113 -3.13996 D73 0.00095 0.00005 0.00034 -0.00181 -0.00147 -0.00052 D74 -3.11285 -0.00007 0.00053 -0.01005 -0.00953 -3.12238 D75 -1.03933 -0.00009 0.00059 -0.01075 -0.01016 -1.04948 D76 1.09782 -0.00013 0.00051 -0.01035 -0.00984 1.08798 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.284141 0.001800 NO RMS Displacement 0.050868 0.001200 NO Predicted change in Energy=-2.987143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058448 -0.060178 0.027293 2 6 0 0.036165 -0.116118 1.533540 3 6 0 1.086326 -0.050959 2.403983 4 6 0 0.841266 -0.091519 3.839548 5 6 0 1.836413 -0.016475 4.756748 6 6 0 3.201119 0.107831 4.344118 7 6 0 3.480550 0.153928 2.944067 8 6 0 2.484874 0.078099 2.023461 9 1 0 2.738319 0.123780 0.974162 10 1 0 4.508158 0.256541 2.624633 11 7 0 4.204158 0.189120 5.260826 12 8 0 5.415157 0.365696 4.881688 13 8 0 3.932418 0.209692 6.512458 14 1 0 1.612475 -0.050602 5.813462 15 1 0 -0.185806 -0.186046 4.174903 16 1 0 -0.956557 -0.171263 1.969079 17 6 0 0.996266 -1.043265 -0.671818 18 6 0 2.008843 -0.635985 -1.541567 19 6 0 2.819920 -1.561785 -2.186271 20 6 0 2.632729 -2.929819 -1.978864 21 6 0 1.617260 -3.356066 -1.119218 22 6 0 0.814994 -2.412193 -0.482450 23 1 0 0.028042 -2.764185 0.176230 24 1 0 1.439393 -4.407461 -0.943797 25 8 0 3.476561 -3.763451 -2.652362 26 6 0 3.332946 -5.173905 -2.459994 27 1 0 4.107748 -5.634454 -3.067294 28 1 0 3.480554 -5.444300 -1.412088 29 1 0 2.352229 -5.517843 -2.795785 30 1 0 3.604932 -1.233929 -2.857198 31 1 0 2.175763 0.418641 -1.719266 32 1 0 -0.954153 -0.312938 -0.302568 33 8 0 0.313811 1.312560 -0.369488 34 1 0 0.075680 1.410054 -1.301403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507450 0.000000 3 C 2.589454 1.365560 0.000000 4 C 3.891924 2.442635 1.456897 0.000000 5 C 5.052802 3.693222 2.469681 1.355435 0.000000 6 C 5.342246 4.238684 2.874316 2.421413 1.431131 7 C 4.501577 3.731796 2.462921 2.797848 2.453168 8 C 3.145052 2.504779 1.455125 2.455278 2.810747 9 H 2.848177 2.769854 2.191804 3.443197 3.891151 10 H 5.162016 4.618234 3.442700 3.878565 3.429092 11 N 6.681237 5.599821 4.235572 3.661671 2.429523 12 O 7.241606 6.354195 5.005138 4.713341 3.601260 13 O 7.558958 6.330606 5.004773 4.097609 2.743521 14 H 5.991230 4.561444 3.449838 2.119616 1.080721 15 H 4.156702 2.651596 2.184657 1.084562 2.111083 16 H 2.193880 1.085465 2.092125 2.595608 3.949144 17 C 1.527978 2.577790 3.233162 4.613271 5.588334 18 C 2.568446 3.690257 4.093978 5.533180 6.331057 19 C 3.844531 4.865824 5.134041 6.510550 7.180583 20 C 4.345851 5.195771 5.467042 6.717083 7.381745 21 C 3.821945 4.475964 4.859894 5.987387 6.762239 22 C 2.522731 3.153213 3.739056 4.905700 5.850808 23 H 2.708276 2.975671 3.666667 4.606992 5.639261 24 H 4.663571 5.149939 5.505579 6.470356 7.206566 25 O 5.707738 6.531550 6.712857 7.910295 8.463145 26 C 6.561946 7.238666 7.412837 8.468964 8.995557 27 H 7.552870 8.258178 8.380888 9.439201 9.896276 28 H 6.539984 6.995002 7.027293 7.949703 8.379678 29 H 6.558758 7.299715 7.650289 8.703772 9.357984 30 H 4.719696 5.767511 5.951707 7.334123 7.910880 31 H 2.786173 3.929961 4.290522 5.739474 6.499480 32 H 1.094557 2.095414 3.399647 4.519920 5.785484 33 O 1.451570 2.395772 3.185609 4.468292 5.510258 34 H 1.981745 3.219885 4.109239 5.410196 6.468103 6 7 8 9 10 6 C 0.000000 7 C 1.428408 0.000000 8 C 2.428856 1.358174 0.000000 9 H 3.401624 2.105313 1.080440 0.000000 10 H 2.164970 1.080993 2.118237 2.423636 0.000000 11 N 1.361267 2.427389 3.667260 4.530832 2.654520 12 O 2.292911 2.746256 4.103503 4.742652 2.434925 13 O 2.290605 3.597319 4.718453 5.666213 3.930503 14 H 2.169761 3.430009 3.891240 4.971595 4.318327 15 H 3.403860 3.882359 3.439623 4.346406 4.963117 16 H 4.796351 4.554588 3.450882 3.837841 5.520497 17 C 5.598752 4.547479 3.276880 2.665708 4.988935 18 C 6.051121 4.786522 3.666871 2.727319 4.939676 19 C 6.751216 5.449814 4.530267 3.582754 5.413063 20 C 7.037790 5.870566 5.008796 4.249233 5.904431 21 C 6.659973 5.683502 4.735259 4.212878 5.951861 22 C 5.944735 5.042934 3.907639 3.500294 5.515031 23 H 5.973959 5.300577 4.186510 4.040129 5.932192 24 H 7.173116 6.331515 5.478859 5.089000 6.626004 25 O 8.000840 6.831244 6.132232 5.367238 6.713509 26 C 8.614526 7.590222 6.957309 6.341331 7.531553 27 H 9.419387 8.368704 7.821942 7.167005 8.201352 28 H 8.002384 7.093394 6.579610 6.103164 7.060501 29 H 9.129461 8.147883 7.386292 6.796284 8.208074 30 H 7.336371 5.966263 5.176561 4.156166 5.752198 31 H 6.157320 4.849662 3.770879 2.767303 4.933133 32 H 6.247801 5.515903 4.170159 3.931299 6.223315 33 O 5.657385 4.727612 3.458846 3.016096 5.260465 34 H 6.583013 5.585249 4.316600 3.731266 6.032513 11 12 13 14 15 11 N 0.000000 12 O 1.281188 0.000000 13 O 1.280956 2.209584 0.000000 14 H 2.660770 3.937245 2.436901 0.000000 15 H 4.537815 5.672279 4.751899 2.436603 0.000000 16 H 6.131758 7.026405 6.685021 4.625339 2.336650 17 C 6.856064 7.235551 7.861598 6.589685 5.061899 18 C 7.195328 7.339246 8.323618 7.388925 6.139785 19 C 7.774384 7.772161 8.946713 8.230269 7.168793 20 C 8.038052 8.103672 9.145943 8.369656 7.303512 21 C 7.743730 8.017881 8.735964 7.680376 6.428670 22 C 7.158106 7.592901 8.094526 6.771380 5.258162 23 H 7.212148 7.807592 8.014729 6.453863 4.762554 24 H 8.201818 8.516220 9.117511 8.041935 6.831011 25 O 8.875289 8.807379 9.999380 9.430283 8.533599 26 C 9.440980 9.429903 10.480810 9.882223 9.015665 27 H 10.162721 10.044772 11.223031 10.783024 10.028419 28 H 8.762807 8.781250 9.745267 9.208162 8.503287 29 H 10.045300 10.145992 11.042873 10.225316 9.135654 30 H 8.263562 8.107162 9.485870 8.974992 8.057183 31 H 7.272466 7.353168 8.419666 7.568320 6.378392 32 H 7.603393 8.240459 8.402160 6.637937 4.544690 33 O 6.935226 7.382082 7.853141 6.463251 4.811126 34 H 7.848431 8.235977 8.796119 7.424052 5.710152 16 17 18 19 20 16 H 0.000000 17 C 3.398271 0.000000 18 C 4.618896 1.395584 0.000000 19 C 5.784658 2.426550 1.389459 0.000000 20 C 6.006568 2.818770 2.417052 1.396272 0.000000 21 C 5.128849 2.436154 2.780388 2.409240 1.397088 22 C 3.764327 1.393801 2.387869 2.765127 2.410674 23 H 3.302573 2.149001 3.376927 3.849904 3.384709 24 H 5.671931 3.404137 3.860782 3.398157 2.163063 25 O 7.342620 4.180171 3.628927 2.344302 1.364036 26 C 7.939959 5.071472 4.815545 3.658624 2.399523 27 H 8.992147 6.041411 5.631868 4.361345 3.267325 28 H 7.676272 5.107718 5.030168 4.013691 2.713421 29 H 7.889101 5.135340 5.052081 4.029968 2.728353 30 H 6.725281 3.408428 2.153120 1.083456 2.143057 31 H 4.874762 2.150705 1.082439 2.134272 3.389453 32 H 2.276062 2.115149 3.227820 4.399043 4.745920 33 O 3.047042 2.471247 2.836147 4.224114 5.095611 34 H 3.776523 2.694927 2.825080 4.140734 5.082514 21 22 23 24 25 21 C 0.000000 22 C 1.392839 0.000000 23 H 2.134039 1.084920 0.000000 24 H 1.080667 2.140983 2.438591 0.000000 25 O 2.444073 3.690305 4.570749 2.735690 0.000000 26 C 2.836511 4.228216 4.866088 2.543980 1.430738 27 H 3.897253 5.282671 5.950033 3.624206 2.017726 28 H 2.813957 4.142838 4.650333 2.336807 2.088911 29 H 2.832726 4.166494 4.670904 2.344372 2.088680 30 H 3.387459 3.848569 4.933306 4.292082 2.541046 31 H 3.862693 3.375651 4.282054 4.943162 4.478017 32 H 4.066904 2.751201 2.683760 4.785954 6.087594 33 O 4.904808 3.760017 4.123023 5.857935 6.401593 34 H 5.012541 3.978296 4.428311 5.985907 6.336895 26 27 28 29 30 26 C 0.000000 27 H 1.086847 0.000000 28 H 1.092250 1.780236 0.000000 29 H 1.092180 1.780215 1.786937 0.000000 30 H 3.969276 4.434138 4.453205 4.463738 0.000000 31 H 5.758847 6.495360 6.014225 6.035882 2.463413 32 H 6.831010 7.847617 6.872301 6.651265 5.306564 33 O 7.453832 8.362602 7.534615 7.529706 4.848174 34 H 7.436439 8.306687 7.654253 7.443898 4.676192 31 32 33 34 31 H 0.000000 32 H 3.512636 0.000000 33 O 2.467358 2.062632 0.000000 34 H 2.359631 2.242081 0.966786 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979483 2.470786 -0.024301 2 6 0 -0.347386 2.265057 -0.709501 3 6 0 -1.298349 1.317968 -0.457616 4 6 0 -2.538082 1.314384 -1.222860 5 6 0 -3.527760 0.412267 -1.013273 6 6 0 -3.393138 -0.598340 -0.008938 7 6 0 -2.192263 -0.624804 0.764076 8 6 0 -1.199125 0.277763 0.555061 9 1 0 -0.309696 0.227495 1.166402 10 1 0 -2.086818 -1.379752 1.530549 11 7 0 -4.386048 -1.503538 0.209680 12 8 0 -4.282617 -2.362582 1.154555 13 8 0 -5.482476 -1.428073 -0.448346 14 1 0 -4.432661 0.443407 -1.603308 15 1 0 -2.661282 2.071240 -1.989844 16 1 0 -0.581686 3.001984 -1.471259 17 6 0 1.891847 1.248217 0.063074 18 6 0 2.366424 0.742336 1.274071 19 6 0 3.223070 -0.350986 1.311489 20 6 0 3.633661 -0.967044 0.127655 21 6 0 3.176476 -0.467790 -1.094466 22 6 0 2.318219 0.629085 -1.110624 23 1 0 1.979723 1.005164 -2.070330 24 1 0 3.482229 -0.915130 -2.029476 25 8 0 4.473241 -2.033653 0.261987 26 6 0 4.909189 -2.706989 -0.922741 27 1 0 5.542707 -3.521835 -0.582274 28 1 0 4.060796 -3.111316 -1.479301 29 1 0 5.486932 -2.037971 -1.564211 30 1 0 3.582917 -0.737019 2.257727 31 1 0 2.062845 1.200803 2.206445 32 1 0 1.518100 3.215097 -0.619237 33 8 0 0.727867 3.057251 1.279464 34 1 0 1.556516 3.427600 1.612420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5162906 0.1640347 0.1396651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1434.7964631489 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.72D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.004704 0.002618 -0.001285 Ang= -0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20342448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2112 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2477 889. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -935.970387384 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309111 0.001936657 0.002232709 2 6 -0.001922326 -0.001504823 -0.002040754 3 6 0.002303081 0.000418989 0.001710874 4 6 0.000290692 -0.000007503 -0.001580389 5 6 0.001107576 -0.000941216 -0.000631961 6 6 -0.003245972 -0.003428975 -0.003208647 7 6 -0.000390725 -0.001043316 0.000895530 8 6 -0.001634520 0.000006226 0.000297635 9 1 -0.000021343 0.000330024 -0.000125106 10 1 0.000315090 -0.000068499 0.000438170 11 7 0.003995050 0.016260568 0.005113192 12 8 -0.001831116 -0.005772179 0.000365488 13 8 0.000734854 -0.005481332 -0.002293757 14 1 0.000444689 0.000062950 0.000252644 15 1 -0.000275844 0.000173022 0.000005770 16 1 -0.000013260 -0.000072058 -0.000237190 17 6 -0.000138187 -0.000106774 0.000422787 18 6 0.000209969 -0.000833849 -0.000628812 19 6 -0.000339205 -0.000165031 0.000131808 20 6 -0.001186803 0.001370637 0.001161993 21 6 0.000126829 0.000724631 -0.000494327 22 6 0.000280550 -0.000816790 -0.000528401 23 1 0.000186978 0.000461583 0.000250681 24 1 -0.000046301 -0.000138010 0.000164795 25 8 0.001233836 -0.002764507 -0.000742200 26 6 0.000278676 0.002491842 -0.000362621 27 1 0.000131569 -0.000250420 -0.000151373 28 1 -0.000019300 -0.000228593 0.000219355 29 1 -0.000332960 -0.000309922 0.000036121 30 1 0.000142300 -0.000174515 -0.000037255 31 1 0.000014735 0.000112147 0.000387065 32 1 -0.000797542 0.000112685 -0.000187686 33 8 -0.000078992 -0.000043068 -0.001057487 34 1 0.000168812 -0.000310581 0.000221346 ------------------------------------------------------------------- Cartesian Forces: Max 0.016260568 RMS 0.002162338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005871505 RMS 0.001079450 Search for a local minimum. Step number 4 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 5.82D-04 DEPred=-2.99D-04 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.98D-01 DXMaxT set to 2.65D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00704 0.00842 0.01415 0.01472 Eigenvalues --- 0.01492 0.01537 0.01727 0.01799 0.01851 Eigenvalues --- 0.01921 0.01970 0.01984 0.02128 0.02150 Eigenvalues --- 0.02151 0.02155 0.02178 0.02182 0.02185 Eigenvalues --- 0.02192 0.02213 0.02237 0.02281 0.02298 Eigenvalues --- 0.02304 0.05054 0.06121 0.08529 0.10084 Eigenvalues --- 0.10142 0.10723 0.15490 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16236 Eigenvalues --- 0.19717 0.20511 0.21408 0.22000 0.22037 Eigenvalues --- 0.22770 0.22961 0.23655 0.24002 0.24918 Eigenvalues --- 0.24978 0.24999 0.25000 0.25000 0.25113 Eigenvalues --- 0.26356 0.29401 0.31716 0.33754 0.34157 Eigenvalues --- 0.34225 0.34770 0.34944 0.35301 0.35330 Eigenvalues --- 0.35493 0.35554 0.35679 0.35794 0.35809 Eigenvalues --- 0.35810 0.35938 0.37007 0.37811 0.38590 Eigenvalues --- 0.42350 0.42413 0.42737 0.42931 0.44539 Eigenvalues --- 0.46430 0.46829 0.47110 0.47296 0.48921 Eigenvalues --- 0.49058 0.49715 0.51989 0.54082 0.70639 Eigenvalues --- 0.80312 RFO step: Lambda=-1.51835923D-04 EMin= 3.51336498D-03 Quartic linear search produced a step of -0.74751. Iteration 1 RMS(Cart)= 0.02713020 RMS(Int)= 0.00045577 Iteration 2 RMS(Cart)= 0.00054398 RMS(Int)= 0.00003805 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84867 -0.00101 -0.00570 -0.00077 -0.00647 2.84220 R2 2.88746 0.00082 0.00167 0.00065 0.00233 2.88979 R3 2.06841 0.00077 0.00078 0.00160 0.00238 2.07079 R4 2.74307 -0.00009 0.00612 -0.00360 0.00252 2.74559 R5 2.58053 0.00219 0.00526 -0.00047 0.00479 2.58532 R6 2.05123 -0.00008 0.00008 -0.00017 -0.00008 2.05115 R7 2.75314 -0.00111 -0.00233 -0.00092 -0.00324 2.74989 R8 2.74979 -0.00111 -0.00213 -0.00168 -0.00381 2.74597 R9 2.56140 0.00071 0.00220 -0.00008 0.00212 2.56352 R10 2.04953 0.00025 0.00013 0.00050 0.00063 2.05016 R11 2.70445 -0.00122 -0.00482 0.00075 -0.00407 2.70037 R12 2.04227 0.00015 0.00037 -0.00001 0.00036 2.04263 R13 2.69930 -0.00110 -0.00508 0.00094 -0.00414 2.69516 R14 2.57242 0.00458 0.01321 -0.00055 0.01266 2.58508 R15 2.56658 0.00072 0.00265 -0.00039 0.00227 2.56884 R16 2.04278 0.00016 0.00036 -0.00001 0.00035 2.04313 R17 2.04174 0.00013 -0.00049 0.00150 0.00102 2.04275 R18 2.42109 -0.00263 -0.00923 0.00244 -0.00679 2.41431 R19 2.42066 -0.00249 -0.00896 0.00245 -0.00651 2.41415 R20 2.63727 0.00017 0.00047 -0.00004 0.00043 2.63770 R21 2.63390 -0.00008 0.00070 -0.00074 -0.00004 2.63386 R22 2.62570 -0.00014 -0.00028 0.00014 -0.00014 2.62555 R23 2.04551 0.00005 0.00005 0.00002 0.00007 2.04558 R24 2.63857 -0.00059 -0.00083 -0.00064 -0.00147 2.63710 R25 2.04743 0.00007 0.00001 0.00014 0.00015 2.04759 R26 2.64011 -0.00032 -0.00107 0.00022 -0.00086 2.63926 R27 2.57765 0.00194 0.00351 0.00112 0.00463 2.58229 R28 2.63208 -0.00020 -0.00032 -0.00007 -0.00039 2.63169 R29 2.04216 0.00017 0.00016 0.00021 0.00037 2.04253 R30 2.05020 -0.00013 -0.00013 -0.00026 -0.00038 2.04982 R31 2.70370 -0.00171 -0.00443 -0.00059 -0.00502 2.69868 R32 2.05384 0.00028 0.00050 0.00040 0.00090 2.05475 R33 2.06405 0.00027 0.00086 0.00007 0.00093 2.06498 R34 2.06392 0.00039 0.00086 0.00042 0.00128 2.06520 R35 1.82696 -0.00029 0.00007 -0.00049 -0.00043 1.82654 A1 2.02904 -0.00084 0.00600 -0.01019 -0.00417 2.02486 A2 1.85342 -0.00016 0.00118 -0.00043 0.00073 1.85415 A3 1.88685 0.00159 0.00339 0.00452 0.00792 1.89478 A4 1.85599 0.00034 -0.00408 0.00562 0.00156 1.85756 A5 1.95563 -0.00062 -0.00206 -0.00138 -0.00340 1.95224 A6 1.87418 -0.00032 -0.00549 0.00280 -0.00268 1.87151 A7 2.24436 -0.00029 0.00524 -0.00877 -0.00352 2.24084 A8 2.00020 -0.00007 -0.00116 0.00195 0.00080 2.00100 A9 2.03755 0.00036 -0.00441 0.00710 0.00269 2.04024 A10 2.09140 0.00022 -0.00285 0.00476 0.00190 2.09330 A11 2.18545 0.00014 0.00286 -0.00391 -0.00106 2.18439 A12 2.00624 -0.00036 -0.00004 -0.00075 -0.00078 2.00546 A13 2.14330 0.00014 0.00016 -0.00000 0.00016 2.14346 A14 2.05601 -0.00015 0.00120 -0.00144 -0.00024 2.05577 A15 2.08388 0.00001 -0.00136 0.00144 0.00008 2.08395 A16 2.10577 0.00028 -0.00170 0.00222 0.00052 2.10629 A17 2.10339 0.00036 0.00027 0.00190 0.00217 2.10556 A18 2.07402 -0.00064 0.00143 -0.00412 -0.00269 2.07134 A19 2.06229 -0.00045 0.00328 -0.00395 -0.00067 2.06162 A20 2.11025 0.00020 -0.00178 0.00218 0.00040 2.11065 A21 2.11062 0.00025 -0.00149 0.00178 0.00029 2.11090 A22 2.11666 0.00025 -0.00153 0.00202 0.00049 2.11715 A23 2.06993 -0.00065 0.00143 -0.00405 -0.00262 2.06731 A24 2.09659 0.00040 0.00009 0.00204 0.00213 2.09871 A25 2.13210 0.00015 -0.00020 0.00047 0.00028 2.13239 A26 2.07507 -0.00010 0.00233 -0.00251 -0.00018 2.07489 A27 2.07597 -0.00005 -0.00216 0.00205 -0.00011 2.07586 A28 2.10067 0.00021 -0.00120 0.00099 0.00007 2.10074 A29 2.09746 0.00031 -0.00156 0.00177 0.00048 2.09794 A30 2.07997 0.00054 0.00630 -0.00205 0.00453 2.08450 A31 2.14445 0.00026 -0.00020 0.00109 0.00090 2.14535 A32 2.08280 0.00028 0.00040 0.00061 0.00102 2.08381 A33 2.05518 -0.00054 -0.00046 -0.00138 -0.00184 2.05334 A34 2.11560 0.00032 0.00017 0.00115 0.00131 2.11692 A35 2.09270 -0.00042 -0.00044 -0.00169 -0.00214 2.09057 A36 2.07487 0.00010 0.00025 0.00053 0.00078 2.07564 A37 2.10093 -0.00000 -0.00073 0.00044 -0.00029 2.10064 A38 2.10441 0.00022 0.00063 0.00083 0.00145 2.10586 A39 2.07785 -0.00021 0.00010 -0.00126 -0.00116 2.07669 A40 2.08033 -0.00011 0.00156 -0.00181 -0.00024 2.08009 A41 2.02919 -0.00004 -0.00049 0.00016 -0.00033 2.02886 A42 2.17366 0.00015 -0.00108 0.00165 0.00057 2.17423 A43 2.08657 0.00021 -0.00085 0.00145 0.00059 2.08716 A44 2.11338 0.00000 0.00072 -0.00030 0.00041 2.11378 A45 2.08322 -0.00021 0.00014 -0.00112 -0.00098 2.08224 A46 2.12768 0.00013 0.00032 0.00020 0.00051 2.12819 A47 2.08918 -0.00051 -0.00171 -0.00152 -0.00324 2.08594 A48 2.06633 0.00038 0.00140 0.00133 0.00273 2.06905 A49 2.06463 -0.00019 -0.00061 0.00024 -0.00037 2.06426 A50 1.84528 0.00016 0.00226 -0.00068 0.00159 1.84687 A51 1.93850 0.00015 0.00212 -0.00074 0.00138 1.93989 A52 1.93825 0.00024 0.00265 -0.00064 0.00201 1.94026 A53 1.91224 -0.00013 -0.00168 0.00054 -0.00114 1.91110 A54 1.91229 -0.00015 -0.00250 0.00111 -0.00140 1.91090 A55 1.91597 -0.00027 -0.00280 0.00042 -0.00238 1.91359 A56 1.89180 -0.00045 -0.00264 -0.00041 -0.00304 1.88876 D1 0.91831 0.00022 -0.02803 0.01918 -0.00887 0.90945 D2 -2.27521 0.00019 -0.03572 0.02623 -0.00950 -2.28472 D3 2.97830 0.00004 -0.02878 0.01994 -0.00884 2.96946 D4 -0.21522 0.00001 -0.03647 0.02699 -0.00948 -0.22470 D5 -1.29813 0.00035 -0.03292 0.02510 -0.00781 -1.30594 D6 1.79153 0.00032 -0.04062 0.03215 -0.00844 1.78309 D7 -2.13718 -0.00050 -0.01960 0.02181 0.00221 -2.13497 D8 1.04729 -0.00048 -0.01292 0.01299 0.00007 1.04736 D9 2.08742 -0.00005 -0.02172 0.02439 0.00266 2.09008 D10 -1.01129 -0.00003 -0.01504 0.01557 0.00052 -1.01078 D11 0.04465 0.00046 -0.01161 0.01835 0.00676 0.05140 D12 -3.05407 0.00048 -0.00492 0.00953 0.00462 -3.04945 D13 -2.85524 -0.00035 0.00578 -0.01318 -0.00740 -2.86264 D14 1.16965 -0.00004 -0.00328 -0.00231 -0.00560 1.16405 D15 -0.86218 0.00008 0.00605 -0.01007 -0.00401 -0.86619 D16 3.11538 0.00016 0.00551 0.00131 0.00681 3.12220 D17 -0.01072 0.00013 0.00776 -0.00691 0.00085 -0.00988 D18 0.02666 0.00020 0.01323 -0.00572 0.00751 0.03418 D19 -3.09944 0.00017 0.01549 -0.01394 0.00155 -3.09789 D20 -3.12870 -0.00003 -0.00493 -0.00166 -0.00658 -3.13529 D21 0.01293 -0.00007 -0.00393 -0.00215 -0.00608 0.00685 D22 -0.00106 -0.00000 -0.00692 0.00571 -0.00121 -0.00228 D23 3.14057 -0.00005 -0.00593 0.00522 -0.00071 3.13986 D24 3.12715 0.00006 0.00478 0.00264 0.00742 3.13457 D25 -0.00487 0.00012 0.00697 0.00115 0.00811 0.00324 D26 0.00037 0.00003 0.00697 -0.00527 0.00170 0.00207 D27 -3.13165 0.00009 0.00915 -0.00676 0.00239 -3.12926 D28 -0.00065 0.00016 0.00306 -0.00153 0.00153 0.00088 D29 -3.14111 -0.00002 0.00159 -0.00151 0.00008 -3.14103 D30 3.14090 0.00021 0.00205 -0.00103 0.00102 -3.14127 D31 0.00044 0.00003 0.00058 -0.00101 -0.00043 0.00001 D32 0.00300 -0.00033 0.00121 -0.00337 -0.00216 0.00084 D33 3.13686 0.00004 0.00256 -0.00116 0.00139 3.13825 D34 -3.13971 -0.00016 0.00266 -0.00339 -0.00073 -3.14044 D35 -0.00585 0.00022 0.00401 -0.00118 0.00282 -0.00303 D36 -0.00370 0.00036 -0.00112 0.00379 0.00267 -0.00103 D37 3.13228 0.00020 -0.00397 0.00563 0.00165 3.13393 D38 -3.13755 -0.00001 -0.00247 0.00158 -0.00089 -3.13844 D39 -0.00158 -0.00018 -0.00532 0.00342 -0.00190 -0.00348 D40 -3.08194 -0.00587 -0.05449 -0.00215 -0.05664 -3.13859 D41 -0.04948 0.00548 0.04874 0.00534 0.05408 0.00461 D42 0.05170 -0.00549 -0.05309 0.00009 -0.05299 -0.00129 D43 3.08417 0.00586 0.05014 0.00759 0.05773 -3.14129 D44 0.00202 -0.00022 -0.00322 0.00070 -0.00252 -0.00050 D45 3.13404 -0.00027 -0.00538 0.00217 -0.00321 3.13083 D46 -3.13387 -0.00004 -0.00034 -0.00114 -0.00147 -3.13534 D47 -0.00185 -0.00010 -0.00249 0.00033 -0.00217 -0.00401 D48 -3.11183 0.00002 0.00559 -0.00398 0.00162 -3.11021 D49 0.03519 0.00016 0.00874 -0.00057 0.00817 0.04336 D50 -0.01247 0.00002 -0.00097 0.00476 0.00379 -0.00869 D51 3.13455 0.00016 0.00218 0.00817 0.01034 -3.13830 D52 3.11343 -0.00004 -0.00647 0.00350 -0.00298 3.11045 D53 -0.02598 -0.00017 -0.00844 0.00070 -0.00774 -0.03373 D54 0.01253 -0.00004 -0.00014 -0.00493 -0.00507 0.00746 D55 -3.12688 -0.00017 -0.00211 -0.00774 -0.00984 -3.13671 D56 0.00446 0.00000 0.00253 -0.00353 -0.00100 0.00346 D57 -3.13843 0.00006 0.00151 0.00075 0.00226 -3.13617 D58 3.14069 -0.00014 -0.00060 -0.00691 -0.00751 3.13318 D59 -0.00221 -0.00008 -0.00161 -0.00263 -0.00424 -0.00645 D60 0.00394 0.00001 -0.00291 0.00225 -0.00066 0.00328 D61 -3.14031 -0.00000 -0.00503 0.00444 -0.00059 -3.14090 D62 -3.13637 -0.00005 -0.00191 -0.00197 -0.00388 -3.14025 D63 0.00256 -0.00007 -0.00403 0.00022 -0.00380 -0.00124 D64 -0.00394 -0.00003 0.00180 -0.00236 -0.00055 -0.00449 D65 3.13144 0.00008 0.00236 0.00231 0.00467 3.13611 D66 3.14055 -0.00002 0.00411 -0.00474 -0.00063 3.13992 D67 -0.00726 0.00009 0.00466 -0.00007 0.00460 -0.00266 D68 3.12955 0.00001 -0.01222 0.00582 -0.00640 3.12315 D69 -0.01486 0.00000 -0.01446 0.00813 -0.00632 -0.02118 D70 -0.00447 0.00005 -0.00030 0.00380 0.00351 -0.00096 D71 3.13497 0.00017 0.00165 0.00657 0.00822 -3.14000 D72 -3.13996 -0.00006 -0.00085 -0.00079 -0.00163 -3.14159 D73 -0.00052 0.00006 0.00110 0.00198 0.00309 0.00256 D74 -3.12238 -0.00007 0.00712 -0.00776 -0.00064 -3.12302 D75 -1.04948 -0.00005 0.00759 -0.00792 -0.00032 -1.04981 D76 1.08798 -0.00012 0.00736 -0.00834 -0.00099 1.08699 Item Value Threshold Converged? Maximum Force 0.005872 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.158793 0.001800 NO RMS Displacement 0.027205 0.001200 NO Predicted change in Energy=-1.577488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042422 -0.052018 0.023730 2 6 0 0.020200 -0.104182 1.526688 3 6 0 1.075730 -0.040518 2.394723 4 6 0 0.839400 -0.084649 3.829907 5 6 0 1.841180 -0.018638 4.742224 6 6 0 3.202156 0.100820 4.323358 7 6 0 3.473051 0.149291 2.923942 8 6 0 2.470920 0.083107 2.007838 9 1 0 2.718837 0.133419 0.956878 10 1 0 4.500339 0.246890 2.601288 11 7 0 4.216022 0.171698 5.238994 12 8 0 5.428770 0.281666 4.852468 13 8 0 3.957230 0.126610 6.489206 14 1 0 1.625521 -0.055089 5.800776 15 1 0 -0.186523 -0.174844 4.171007 16 1 0 -0.972294 -0.153836 1.963295 17 6 0 0.987848 -1.035206 -0.667640 18 6 0 2.003206 -0.628817 -1.534924 19 6 0 2.819693 -1.553776 -2.173816 20 6 0 2.636536 -2.920936 -1.962316 21 6 0 1.620426 -3.347105 -1.104128 22 6 0 0.813677 -2.404168 -0.472109 23 1 0 0.030569 -2.753751 0.192078 24 1 0 1.447741 -4.398383 -0.921769 25 8 0 3.486675 -3.755235 -2.632015 26 6 0 3.352584 -5.162489 -2.429359 27 1 0 4.129029 -5.624372 -3.034399 28 1 0 3.503284 -5.425730 -1.379559 29 1 0 2.373270 -5.517292 -2.760103 30 1 0 3.608138 -1.226702 -2.841221 31 1 0 2.170817 0.426239 -1.709607 32 1 0 -0.969787 -0.310841 -0.306806 33 8 0 0.292195 1.318799 -0.387849 34 1 0 0.058137 1.401243 -1.322012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504026 0.000000 3 C 2.586400 1.368094 0.000000 4 C 3.888858 2.444645 1.455181 0.000000 5 C 5.049834 3.696344 2.469241 1.356556 0.000000 6 C 5.337984 4.241254 2.874247 2.420849 1.428976 7 C 4.496773 3.733463 2.462367 2.794927 2.448949 8 C 3.138876 2.504518 1.453107 2.451517 2.807809 9 H 2.840484 2.768353 2.190310 3.440078 3.888734 10 H 5.158116 4.620569 3.442850 3.875809 3.424213 11 N 6.683409 5.609121 4.242210 3.667808 2.433697 12 O 7.241601 6.361000 5.009318 4.716157 3.601824 13 O 7.560423 6.338774 5.009567 4.103336 2.747856 14 H 5.990030 4.565884 3.450170 2.122070 1.080912 15 H 4.155407 2.653329 2.183234 1.084898 2.112409 16 H 2.191330 1.085420 2.096037 2.602165 3.956812 17 C 1.529210 2.572591 3.221056 4.599297 5.570298 18 C 2.570365 3.685244 4.080250 5.516519 6.308816 19 C 3.846780 4.861297 5.118878 6.490345 7.151625 20 C 4.347930 5.191576 5.451304 6.695078 7.348931 21 C 3.823579 4.471963 4.844808 5.966433 6.731066 22 C 2.524539 3.148766 3.724814 4.887553 5.825443 23 H 2.706999 2.966733 3.647690 4.583898 5.609188 24 H 4.664738 5.145189 5.488944 6.446457 7.170619 25 O 5.712240 6.530042 6.699245 7.889088 8.429070 26 C 6.564430 7.234746 7.395297 8.442687 8.954058 27 H 7.556695 8.255815 8.365252 9.414292 9.855677 28 H 6.543972 6.992640 7.009903 7.922245 8.335194 29 H 6.561387 7.294880 7.632228 8.677246 9.316825 30 H 4.722516 5.762983 5.935928 7.312602 7.879733 31 H 2.786262 3.921748 4.273477 5.720131 6.475546 32 H 1.095816 2.093915 3.399334 4.520698 5.786158 33 O 1.452901 2.400897 3.194429 4.478679 5.523200 34 H 1.980716 3.222240 4.114400 5.418534 6.478446 6 7 8 9 10 6 C 0.000000 7 C 1.426218 0.000000 8 C 2.428303 1.359373 0.000000 9 H 3.401154 2.106759 1.080977 0.000000 10 H 2.161514 1.081180 2.120743 2.427078 0.000000 11 N 1.367968 2.431454 3.673363 4.536468 2.654050 12 O 2.295751 2.749831 4.108555 4.747772 2.435366 13 O 2.293839 3.598062 4.721618 5.669244 3.927511 14 H 2.166299 3.425101 3.888467 4.969329 4.311902 15 H 3.403285 3.879784 3.436254 4.343590 4.960701 16 H 4.802164 4.558050 3.451644 3.836644 5.524248 17 C 5.577077 4.525344 3.257040 2.645953 4.966614 18 C 6.024062 4.758927 3.643728 2.702260 4.910273 19 C 6.715448 5.414283 4.504138 3.557814 5.372949 20 C 6.997188 5.831087 4.981348 4.225820 5.859638 21 C 6.621756 5.646446 4.708930 4.191455 5.911074 22 C 5.914077 5.012544 3.883700 3.480084 5.483188 23 H 5.939277 5.267013 4.159334 4.018390 5.898049 24 H 7.129668 6.290685 5.450986 5.067764 6.580946 25 O 7.957847 6.790742 6.106788 5.347089 6.665732 26 C 8.562957 7.542371 6.926927 6.317822 7.475702 27 H 9.368752 8.322700 7.794151 7.146404 8.146813 28 H 7.947119 7.042862 6.548856 6.080990 7.001419 29 H 9.078857 8.101115 7.355764 6.772437 8.154430 30 H 7.297830 5.928635 5.149974 4.131143 5.708624 31 H 6.129130 4.821026 3.745290 2.737921 4.903331 32 H 6.246038 5.512556 4.165481 3.924310 6.220157 33 O 5.669816 4.738518 3.465991 3.016953 5.271850 34 H 6.591370 5.590809 4.318206 3.725592 6.038043 11 12 13 14 15 11 N 0.000000 12 O 1.277597 0.000000 13 O 1.277512 2.206441 0.000000 14 H 2.660400 3.934133 2.437995 0.000000 15 H 4.543467 5.674884 4.757690 2.440080 0.000000 16 H 6.144493 7.036377 6.697964 4.635153 2.343474 17 C 6.838571 7.206077 7.835018 6.573254 5.052908 18 C 7.171007 7.304946 8.293102 7.367788 6.128512 19 C 7.738006 7.716527 8.897507 8.201599 7.155108 20 C 7.994875 8.030847 9.080748 8.336716 7.288919 21 C 7.704173 7.946854 8.670990 7.649515 6.415244 22 C 7.129357 7.540816 8.046532 6.747322 5.246791 23 H 7.179668 7.750714 7.960463 6.425274 4.746554 24 H 8.155000 8.431682 9.038564 8.005524 6.815091 25 O 8.826411 8.722717 9.924052 9.395049 8.520135 26 C 9.380976 9.326005 10.386576 9.838872 8.998151 27 H 10.102031 9.938475 11.126651 10.739869 10.011954 28 H 8.697381 8.667181 9.641162 9.161168 8.485003 29 H 9.987286 10.045657 10.950446 10.182506 9.117817 30 H 8.222829 8.048771 9.434521 8.943576 8.042214 31 H 7.247807 7.327755 8.396522 7.545521 6.363960 32 H 7.607979 8.240795 8.405512 6.641053 4.547835 33 O 6.955114 7.410868 7.883380 6.477994 4.821131 34 H 7.864259 8.259622 8.822853 7.437184 5.719892 16 17 18 19 20 16 H 0.000000 17 C 3.397174 0.000000 18 C 4.617006 1.395810 0.000000 19 C 5.784002 2.427578 1.389382 0.000000 20 C 6.007572 2.819634 2.416109 1.395495 0.000000 21 C 5.131105 2.436298 2.778704 2.408008 1.396634 22 C 3.766282 1.393780 2.386719 2.764610 2.410515 23 H 3.301894 2.146834 3.374786 3.849234 3.385325 24 H 5.674182 3.403975 3.859292 3.397303 2.163059 25 O 7.346384 4.183475 3.630259 2.345471 1.366488 26 C 7.942706 5.072484 4.814044 3.656786 2.399044 27 H 8.995955 6.043924 5.632329 4.361733 3.268863 28 H 7.681037 5.109887 5.028394 4.011255 2.713825 29 H 7.891131 5.136817 5.053237 4.031437 2.728889 30 H 6.724193 3.409845 2.153993 1.083537 2.141708 31 H 4.868865 2.149636 1.082474 2.134711 3.388855 32 H 2.275525 2.118311 3.232348 4.403495 4.749619 33 O 3.048846 2.470538 2.834881 4.222513 5.094138 34 H 3.778002 2.688652 2.819533 4.133267 5.073398 21 22 23 24 25 21 C 0.000000 22 C 1.392631 0.000000 23 H 2.135383 1.084717 0.000000 24 H 1.080862 2.140357 2.440050 0.000000 25 O 2.446201 3.692628 4.574182 2.737853 0.000000 26 C 2.837646 4.229091 4.869264 2.546589 1.428080 27 H 3.899357 5.284563 5.953821 3.627060 2.016979 28 H 2.818103 4.145756 4.655026 2.343133 2.087935 29 H 2.831739 4.166388 4.673412 2.342655 2.088282 30 H 3.385942 3.848133 4.932726 4.290825 2.540079 31 H 3.861044 3.374082 4.278949 4.941711 4.479626 32 H 4.069867 2.755011 2.686523 4.788593 6.093481 33 O 4.903867 3.760256 4.121945 5.857178 6.402095 34 H 5.003501 3.971690 4.422353 5.977195 6.329317 26 27 28 29 30 26 C 0.000000 27 H 1.087325 0.000000 28 H 1.092742 1.780312 0.000000 29 H 1.092855 1.780279 1.786397 0.000000 30 H 3.965521 4.432623 4.447391 4.465495 0.000000 31 H 5.757473 6.496119 6.010819 6.039047 2.465493 32 H 6.835687 7.853108 6.879044 6.655962 5.312200 33 O 7.452573 8.362605 7.535467 7.529317 4.847071 34 H 7.427125 8.298416 7.647216 7.435999 4.670824 31 32 33 34 31 H 0.000000 32 H 3.517746 0.000000 33 O 2.464332 2.062740 0.000000 34 H 2.358873 2.240202 0.966561 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986170 2.487255 -0.036563 2 6 0 -0.342038 2.286500 -0.713066 3 6 0 -1.294079 1.339399 -0.451723 4 6 0 -2.535320 1.328532 -1.211166 5 6 0 -3.520836 0.421513 -0.995954 6 6 0 -3.379384 -0.584213 0.009272 7 6 0 -2.176861 -0.604053 0.775852 8 6 0 -1.187816 0.303641 0.561900 9 1 0 -0.296559 0.259634 1.172014 10 1 0 -2.067324 -1.358290 1.542714 11 7 0 -4.371554 -1.498965 0.233242 12 8 0 -4.235011 -2.391539 1.137079 13 8 0 -5.442832 -1.468358 -0.462073 14 1 0 -4.429072 0.445518 -1.581533 15 1 0 -2.664708 2.083370 -1.979595 16 1 0 -0.578736 3.023872 -1.473587 17 6 0 1.885841 1.254038 0.054266 18 6 0 2.359508 0.748202 1.265900 19 6 0 3.205494 -0.353174 1.306672 20 6 0 3.605680 -0.979216 0.125432 21 6 0 3.148484 -0.482464 -1.097186 22 6 0 2.299917 0.621607 -1.116714 23 1 0 1.953793 0.992491 -2.075492 24 1 0 3.442808 -0.940049 -2.031130 25 8 0 4.437292 -2.054719 0.263287 26 6 0 4.855311 -2.742188 -0.916569 27 1 0 5.484759 -3.560549 -0.575459 28 1 0 3.998650 -3.144253 -1.462976 29 1 0 5.433730 -2.085978 -1.571667 30 1 0 3.563094 -0.740418 2.253360 31 1 0 2.057407 1.211079 2.196614 32 1 0 1.529201 3.223307 -0.640017 33 8 0 0.755452 3.085626 1.267141 34 1 0 1.594214 3.442648 1.588474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5093604 0.1662191 0.1405869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1436.1483478484 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.66D-07 NBFU= 622 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.003531 0.001829 -0.000451 Ang= -0.46 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001158 -0.000803 0.000837 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20404992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 312. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2090 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 312. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1545 1543. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -935.971123703 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243638 0.001154572 0.000389077 2 6 -0.000726872 -0.000486933 -0.000178126 3 6 0.000611202 -0.000008023 0.000673404 4 6 0.000055915 0.000031616 -0.000444838 5 6 0.000279408 0.000004801 -0.000061980 6 6 -0.000723569 -0.000001916 -0.000540908 7 6 -0.000025705 0.000035631 0.000106772 8 6 -0.000119428 0.000244612 0.000003437 9 1 0.000064996 0.000093757 0.000429904 10 1 0.000149135 -0.000062241 0.000075594 11 7 0.001669238 -0.000006472 0.001469788 12 8 -0.001149263 -0.000042655 -0.000098539 13 8 -0.000248131 0.000051419 -0.001113101 14 1 0.000084937 -0.000023151 0.000148569 15 1 -0.000027731 0.000009244 0.000060724 16 1 0.000109613 -0.000141732 0.000034693 17 6 -0.000128148 -0.000314225 -0.000159610 18 6 0.000045931 -0.000312599 -0.000414206 19 6 -0.000035430 0.000054754 0.000102017 20 6 -0.000515470 0.000376586 0.000299232 21 6 0.000180815 0.000058966 -0.000035435 22 6 0.000025029 -0.000252219 -0.000309318 23 1 -0.000016088 0.000055950 0.000030577 24 1 -0.000009238 -0.000074112 0.000050954 25 8 0.000374617 -0.000715771 -0.000092241 26 6 -0.000031223 0.000837864 -0.000163628 27 1 -0.000014761 -0.000084144 -0.000028760 28 1 0.000002603 -0.000107954 0.000062040 29 1 -0.000059034 -0.000117315 0.000044282 30 1 0.000037512 -0.000010988 -0.000003027 31 1 -0.000077272 0.000073461 -0.000002429 32 1 0.000004886 0.000064359 -0.000088438 33 8 -0.000162837 -0.000293103 -0.000260525 34 1 0.000130726 -0.000092041 0.000014044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669238 RMS 0.000383910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066001 RMS 0.000255367 Search for a local minimum. Step number 5 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.54D-04 DEPred=-1.58D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.4502D-01 3.7201D-01 Trust test= 9.78D-01 RLast= 1.24D-01 DXMaxT set to 3.72D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00441 0.00842 0.01441 0.01484 Eigenvalues --- 0.01502 0.01540 0.01728 0.01827 0.01855 Eigenvalues --- 0.01926 0.01969 0.01985 0.02132 0.02149 Eigenvalues --- 0.02153 0.02158 0.02181 0.02184 0.02187 Eigenvalues --- 0.02191 0.02213 0.02234 0.02280 0.02304 Eigenvalues --- 0.02455 0.05487 0.06229 0.08623 0.10103 Eigenvalues --- 0.10125 0.10707 0.15839 0.15947 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16042 0.16328 Eigenvalues --- 0.19801 0.20573 0.21999 0.22027 0.22785 Eigenvalues --- 0.22951 0.23460 0.23992 0.24119 0.24933 Eigenvalues --- 0.24985 0.25000 0.25000 0.25002 0.25487 Eigenvalues --- 0.28212 0.29542 0.32523 0.33718 0.34169 Eigenvalues --- 0.34263 0.34901 0.35199 0.35294 0.35350 Eigenvalues --- 0.35495 0.35553 0.35680 0.35795 0.35804 Eigenvalues --- 0.35814 0.36448 0.37039 0.37927 0.39734 Eigenvalues --- 0.42352 0.42410 0.42775 0.42912 0.44664 Eigenvalues --- 0.46438 0.46831 0.47088 0.47374 0.49036 Eigenvalues --- 0.49468 0.49899 0.51973 0.54087 0.73639 Eigenvalues --- 0.80311 RFO step: Lambda=-1.00598211D-04 EMin= 3.30759896D-03 Quartic linear search produced a step of -0.04513. Iteration 1 RMS(Cart)= 0.05245819 RMS(Int)= 0.00047881 Iteration 2 RMS(Cart)= 0.00102787 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84220 0.00057 -0.00005 0.00235 0.00229 2.84449 R2 2.88979 0.00050 -0.00000 0.00175 0.00175 2.89154 R3 2.07079 0.00001 -0.00006 0.00052 0.00046 2.07125 R4 2.74559 -0.00030 0.00026 -0.00380 -0.00355 2.74204 R5 2.58532 0.00093 0.00010 0.00014 0.00024 2.58556 R6 2.05115 -0.00008 0.00001 -0.00032 -0.00031 2.05083 R7 2.74989 -0.00024 0.00001 -0.00038 -0.00038 2.74952 R8 2.74597 0.00002 0.00004 -0.00013 -0.00009 2.74589 R9 2.56352 0.00002 0.00004 -0.00064 -0.00060 2.56292 R10 2.05016 0.00004 -0.00002 0.00029 0.00027 2.05043 R11 2.70037 -0.00045 -0.00011 0.00066 0.00055 2.70093 R12 2.04263 0.00013 0.00001 0.00027 0.00028 2.04290 R13 2.69516 -0.00032 -0.00012 0.00101 0.00089 2.69605 R14 2.58508 0.00037 0.00023 -0.00221 -0.00198 2.58310 R15 2.56884 -0.00001 0.00006 -0.00091 -0.00085 2.56799 R16 2.04313 0.00011 0.00001 0.00025 0.00026 2.04339 R17 2.04275 -0.00040 -0.00008 -0.00016 -0.00023 2.04252 R18 2.41431 -0.00107 -0.00025 0.00192 0.00167 2.41598 R19 2.41415 -0.00104 -0.00025 0.00187 0.00162 2.41577 R20 2.63770 0.00011 0.00001 0.00023 0.00024 2.63794 R21 2.63386 0.00011 0.00004 -0.00001 0.00004 2.63390 R22 2.62555 -0.00016 -0.00001 -0.00024 -0.00025 2.62530 R23 2.04558 0.00006 -0.00000 0.00014 0.00014 2.04572 R24 2.63710 -0.00008 0.00002 -0.00016 -0.00014 2.63696 R25 2.04759 0.00003 -0.00001 0.00013 0.00012 2.04771 R26 2.63926 -0.00020 -0.00003 -0.00006 -0.00009 2.63917 R27 2.58229 0.00037 0.00000 0.00037 0.00038 2.58266 R28 2.63169 -0.00013 -0.00000 -0.00027 -0.00027 2.63142 R29 2.04253 0.00008 -0.00001 0.00025 0.00024 2.04278 R30 2.04982 0.00001 0.00001 -0.00006 -0.00005 2.04977 R31 2.69868 -0.00051 -0.00004 -0.00003 -0.00007 2.69861 R32 2.05475 0.00004 -0.00001 0.00013 0.00012 2.05487 R33 2.06498 0.00009 0.00001 0.00005 0.00006 2.06505 R34 2.06520 0.00008 -0.00001 0.00013 0.00012 2.06532 R35 1.82654 -0.00005 0.00002 -0.00039 -0.00036 1.82617 A1 2.02486 0.00040 0.00055 -0.00286 -0.00232 2.02254 A2 1.85415 -0.00021 0.00004 -0.00270 -0.00267 1.85148 A3 1.89478 0.00035 -0.00015 0.00444 0.00429 1.89907 A4 1.85756 -0.00033 -0.00032 -0.00129 -0.00162 1.85594 A5 1.95224 -0.00025 0.00003 0.00117 0.00120 1.95343 A6 1.87151 -0.00000 -0.00021 0.00113 0.00092 1.87243 A7 2.24084 0.00105 0.00048 -0.00125 -0.00078 2.24006 A8 2.00100 -0.00044 -0.00011 -0.00008 -0.00019 2.00082 A9 2.04024 -0.00062 -0.00039 0.00137 0.00098 2.04122 A10 2.09330 -0.00058 -0.00026 0.00061 0.00035 2.09365 A11 2.18439 0.00074 0.00022 -0.00014 0.00008 2.18447 A12 2.00546 -0.00017 0.00003 -0.00048 -0.00044 2.00501 A13 2.14346 0.00011 0.00000 0.00019 0.00020 2.14366 A14 2.05577 -0.00001 0.00008 -0.00056 -0.00048 2.05529 A15 2.08395 -0.00010 -0.00009 0.00037 0.00028 2.08423 A16 2.10629 -0.00006 -0.00013 0.00089 0.00077 2.10706 A17 2.10556 0.00014 -0.00008 0.00135 0.00127 2.10682 A18 2.07134 -0.00008 0.00021 -0.00224 -0.00203 2.06931 A19 2.06162 0.00015 0.00023 -0.00167 -0.00144 2.06018 A20 2.11065 -0.00012 -0.00013 0.00084 0.00072 2.11137 A21 2.11090 -0.00002 -0.00010 0.00083 0.00073 2.11163 A22 2.11715 -0.00008 -0.00011 0.00069 0.00057 2.11772 A23 2.06731 -0.00008 0.00020 -0.00223 -0.00202 2.06528 A24 2.09871 0.00016 -0.00009 0.00155 0.00146 2.10017 A25 2.13239 0.00005 -0.00002 0.00038 0.00036 2.13274 A26 2.07489 0.00015 0.00015 -0.00059 -0.00044 2.07445 A27 2.07586 -0.00020 -0.00013 0.00021 0.00009 2.07595 A28 2.10074 -0.00034 -0.00008 0.00016 0.00008 2.10082 A29 2.09794 -0.00040 -0.00012 0.00031 0.00020 2.09814 A30 2.08450 0.00073 0.00018 -0.00046 -0.00028 2.08422 A31 2.14535 0.00014 -0.00005 0.00087 0.00082 2.14616 A32 2.08381 -0.00003 -0.00002 -0.00002 -0.00004 2.08377 A33 2.05334 -0.00012 0.00006 -0.00089 -0.00084 2.05250 A34 2.11692 0.00003 -0.00005 0.00055 0.00050 2.11742 A35 2.09057 -0.00009 0.00007 -0.00085 -0.00078 2.08979 A36 2.07564 0.00006 -0.00002 0.00029 0.00027 2.07591 A37 2.10064 -0.00005 -0.00003 0.00016 0.00012 2.10076 A38 2.10586 0.00005 -0.00003 0.00033 0.00031 2.10617 A39 2.07669 0.00000 0.00006 -0.00049 -0.00043 2.07626 A40 2.08009 0.00014 0.00011 -0.00058 -0.00047 2.07962 A41 2.02886 0.00004 -0.00001 0.00029 0.00027 2.02914 A42 2.17423 -0.00018 -0.00009 0.00029 0.00020 2.17443 A43 2.08716 -0.00005 -0.00008 0.00039 0.00031 2.08747 A44 2.11378 0.00005 0.00002 0.00009 0.00012 2.11390 A45 2.08224 0.00000 0.00005 -0.00048 -0.00043 2.08181 A46 2.12819 0.00005 -0.00000 0.00036 0.00035 2.12854 A47 2.08594 -0.00009 0.00004 -0.00067 -0.00063 2.08531 A48 2.06905 0.00004 -0.00004 0.00031 0.00027 2.06932 A49 2.06426 -0.00030 -0.00002 -0.00042 -0.00044 2.06381 A50 1.84687 0.00008 0.00006 0.00002 0.00008 1.84695 A51 1.93989 0.00009 0.00007 -0.00020 -0.00014 1.93975 A52 1.94026 0.00012 0.00007 -0.00005 0.00002 1.94028 A53 1.91110 -0.00007 -0.00005 0.00002 -0.00003 1.91107 A54 1.91090 -0.00009 -0.00009 0.00031 0.00023 1.91112 A55 1.91359 -0.00013 -0.00006 -0.00008 -0.00015 1.91345 A56 1.88876 -0.00010 -0.00002 -0.00044 -0.00047 1.88829 D1 0.90945 0.00052 -0.00129 0.05195 0.05065 0.96010 D2 -2.28472 0.00045 -0.00173 0.05285 0.05112 -2.23360 D3 2.96946 0.00019 -0.00134 0.04672 0.04538 3.01484 D4 -0.22470 0.00012 -0.00177 0.04762 0.04585 -0.17886 D5 -1.30594 0.00025 -0.00164 0.04878 0.04714 -1.25879 D6 1.78309 0.00018 -0.00207 0.04968 0.04761 1.83069 D7 -2.13497 -0.00040 -0.00128 -0.00369 -0.00497 -2.13994 D8 1.04736 -0.00031 -0.00078 -0.00236 -0.00314 1.04422 D9 2.09008 -0.00013 -0.00143 0.00232 0.00089 2.09097 D10 -1.01078 -0.00004 -0.00093 0.00366 0.00273 -1.00805 D11 0.05140 0.00020 -0.00101 0.00112 0.00011 0.05152 D12 -3.04945 0.00029 -0.00051 0.00246 0.00195 -3.04750 D13 -2.86264 0.00015 0.00068 -0.01214 -0.01146 -2.87410 D14 1.16405 -0.00047 0.00005 -0.01277 -0.01272 1.15133 D15 -0.86619 0.00007 0.00055 -0.01253 -0.01198 -0.87817 D16 3.12220 0.00011 0.00003 0.00242 0.00245 3.12464 D17 -0.00988 0.00023 0.00043 0.00379 0.00422 -0.00566 D18 0.03418 0.00017 0.00046 0.00155 0.00201 0.03618 D19 -3.09789 0.00029 0.00086 0.00291 0.00377 -3.09412 D20 -3.13529 0.00004 -0.00000 0.00250 0.00251 -3.13278 D21 0.00685 0.00005 0.00004 0.00259 0.00262 0.00947 D22 -0.00228 -0.00006 -0.00036 0.00128 0.00091 -0.00136 D23 3.13986 -0.00005 -0.00033 0.00136 0.00103 3.14089 D24 3.13457 -0.00005 -0.00005 -0.00240 -0.00245 3.13213 D25 0.00324 -0.00003 0.00005 -0.00278 -0.00273 0.00051 D26 0.00207 0.00006 0.00034 -0.00110 -0.00076 0.00131 D27 -3.12926 0.00009 0.00044 -0.00148 -0.00104 -3.13030 D28 0.00088 0.00003 0.00012 0.00036 0.00048 0.00135 D29 -3.14103 0.00003 0.00009 -0.00000 0.00009 -3.14094 D30 -3.14127 0.00002 0.00008 0.00028 0.00036 -3.14091 D31 0.00001 0.00001 0.00005 -0.00008 -0.00003 -0.00002 D32 0.00084 0.00000 0.00017 -0.00219 -0.00202 -0.00117 D33 3.13825 -0.00002 0.00009 -0.00192 -0.00183 3.13642 D34 -3.14044 0.00001 0.00019 -0.00183 -0.00164 3.14110 D35 -0.00303 -0.00001 0.00011 -0.00157 -0.00146 -0.00449 D36 -0.00103 0.00000 -0.00019 0.00236 0.00217 0.00114 D37 3.13393 0.00001 -0.00031 0.00368 0.00337 3.13730 D38 -3.13844 0.00002 -0.00011 0.00210 0.00199 -3.13645 D39 -0.00348 0.00002 -0.00024 0.00342 0.00319 -0.00029 D40 -3.13859 0.00006 -0.00073 0.00497 0.00424 -3.13435 D41 0.00461 -0.00005 0.00050 -0.00209 -0.00158 0.00302 D42 -0.00129 0.00005 -0.00081 0.00523 0.00442 0.00313 D43 -3.14129 -0.00006 0.00042 -0.00182 -0.00140 3.14050 D44 -0.00050 -0.00004 -0.00008 -0.00070 -0.00078 -0.00128 D45 3.13083 -0.00006 -0.00018 -0.00032 -0.00050 3.13033 D46 -3.13534 -0.00004 0.00005 -0.00203 -0.00198 -3.13733 D47 -0.00401 -0.00006 -0.00005 -0.00165 -0.00171 -0.00572 D48 -3.11021 0.00001 0.00026 -0.00081 -0.00055 -3.11076 D49 0.04336 0.00002 0.00016 0.00027 0.00043 0.04380 D50 -0.00869 -0.00008 -0.00023 -0.00211 -0.00234 -0.01102 D51 -3.13830 -0.00007 -0.00034 -0.00102 -0.00136 -3.13966 D52 3.11045 -0.00000 -0.00026 0.00077 0.00052 3.11097 D53 -0.03373 -0.00005 -0.00016 -0.00094 -0.00110 -0.03482 D54 0.00746 0.00008 0.00022 0.00200 0.00222 0.00968 D55 -3.13671 0.00003 0.00032 0.00029 0.00061 -3.13611 D56 0.00346 0.00005 0.00020 0.00059 0.00078 0.00425 D57 -3.13617 0.00002 -0.00001 0.00083 0.00082 -3.13535 D58 3.13318 0.00003 0.00030 -0.00050 -0.00020 3.13298 D59 -0.00645 0.00001 0.00009 -0.00026 -0.00017 -0.00662 D60 0.00328 -0.00001 -0.00015 0.00112 0.00098 0.00426 D61 -3.14090 -0.00004 -0.00028 0.00030 0.00002 -3.14088 D62 -3.14025 0.00001 0.00006 0.00089 0.00095 -3.13930 D63 -0.00124 -0.00002 -0.00007 0.00007 -0.00000 -0.00125 D64 -0.00449 0.00001 0.00013 -0.00123 -0.00110 -0.00559 D65 3.13611 0.00000 -0.00007 -0.00051 -0.00058 3.13553 D66 3.13992 0.00004 0.00028 -0.00034 -0.00006 3.13985 D67 -0.00266 0.00003 0.00007 0.00039 0.00046 -0.00220 D68 3.12315 0.00008 -0.00045 0.01020 0.00975 3.13290 D69 -0.02118 0.00005 -0.00059 0.00933 0.00874 -0.01244 D70 -0.00096 -0.00005 -0.00018 -0.00035 -0.00053 -0.00149 D71 -3.14000 -0.00000 -0.00027 0.00134 0.00107 -3.13893 D72 -3.14159 -0.00004 0.00002 -0.00107 -0.00104 3.14056 D73 0.00256 0.00001 -0.00007 0.00063 0.00056 0.00312 D74 -3.12302 -0.00005 0.00046 -0.00849 -0.00803 -3.13105 D75 -1.04981 -0.00005 0.00047 -0.00856 -0.00809 -1.05790 D76 1.08699 -0.00006 0.00049 -0.00885 -0.00836 1.07863 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.244725 0.001800 NO RMS Displacement 0.052759 0.001200 NO Predicted change in Energy=-4.782383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069487 -0.059154 0.028829 2 6 0 0.039681 -0.134239 1.531900 3 6 0 1.087712 -0.046882 2.407129 4 6 0 0.846084 -0.123135 3.839878 5 6 0 1.839557 -0.033276 4.758747 6 6 0 3.197593 0.145889 4.350767 7 6 0 3.473102 0.225257 2.953184 8 6 0 2.479283 0.135431 2.030728 9 1 0 2.730460 0.211094 0.982189 10 1 0 4.498426 0.364834 2.639378 11 7 0 4.202090 0.243096 5.272722 12 8 0 5.411921 0.411169 4.895138 13 8 0 3.938315 0.171177 6.521514 14 1 0 1.621253 -0.094983 5.815735 15 1 0 -0.177570 -0.258411 4.173256 16 1 0 -0.953105 -0.224941 1.960766 17 6 0 1.003650 -1.048545 -0.670998 18 6 0 2.027343 -0.648118 -1.531434 19 6 0 2.832807 -1.577683 -2.177305 20 6 0 2.629720 -2.944225 -1.981053 21 6 0 1.603846 -3.364511 -1.131703 22 6 0 0.808532 -2.417011 -0.492375 23 1 0 0.018223 -2.762121 0.165551 24 1 0 1.414900 -4.415115 -0.961200 25 8 0 3.470349 -3.783668 -2.656711 26 6 0 3.307129 -5.191090 -2.478310 27 1 0 4.074991 -5.658519 -3.090120 28 1 0 3.450715 -5.475104 -1.432902 29 1 0 2.321140 -5.520030 -2.816091 30 1 0 3.628277 -1.255098 -2.838636 31 1 0 2.210390 0.406381 -1.694039 32 1 0 -0.944970 -0.302271 -0.307494 33 8 0 0.337695 1.311149 -0.365896 34 1 0 0.117978 1.403856 -1.302379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505240 0.000000 3 C 2.587130 1.368220 0.000000 4 C 3.889896 2.444826 1.454981 0.000000 5 C 5.050340 3.696253 2.468919 1.356238 0.000000 6 C 5.339124 4.242274 2.875150 2.421358 1.429269 7 C 4.496370 3.733318 2.462178 2.794427 2.448543 8 C 3.138883 2.504638 1.453061 2.450963 2.807097 9 H 2.839491 2.767983 2.189892 3.439326 3.887906 10 H 5.158511 4.621254 3.443316 3.875425 3.423420 11 N 6.683426 5.609080 4.242059 3.667416 2.433540 12 O 7.241807 6.361588 5.009869 4.716558 3.602488 13 O 7.561471 6.339470 5.010155 4.103618 2.748443 14 H 5.991455 4.566634 3.450445 2.122661 1.081059 15 H 4.156563 2.653183 2.182863 1.085039 2.112412 16 H 2.192159 1.085255 2.096636 2.603557 3.957827 17 C 1.530135 2.572538 3.238095 4.607517 5.586737 18 C 2.571867 3.687667 4.093491 5.524669 6.322948 19 C 3.848232 4.862436 5.138652 6.501482 7.174994 20 C 4.349489 5.190873 5.479830 6.709929 7.383961 21 C 3.824458 4.469457 4.878154 5.983088 6.771269 22 C 2.525338 3.146405 3.755340 4.902213 5.858283 23 H 2.706908 2.961948 3.679810 4.598943 5.644581 24 H 4.665264 5.141271 5.525772 6.464905 7.217938 25 O 5.714017 6.529339 6.729264 7.905184 8.468408 26 C 6.565428 7.233930 7.433452 8.465247 9.007320 27 H 7.558095 8.256177 8.404407 9.438813 9.911873 28 H 6.549952 6.996430 7.056572 7.951722 8.399156 29 H 6.556270 7.288129 7.665424 8.695067 9.365605 30 H 4.724154 5.765062 5.952505 7.322875 7.900164 31 H 2.787197 3.925676 4.276147 5.724156 6.478369 32 H 1.096057 2.093118 3.400911 4.521135 5.787291 33 O 1.451025 2.404078 3.177490 4.472602 5.506817 34 H 1.978602 3.225679 4.099448 5.413377 6.462695 6 7 8 9 10 6 C 0.000000 7 C 1.426689 0.000000 8 C 2.428715 1.358922 0.000000 9 H 3.401438 2.106309 1.080855 0.000000 10 H 2.160777 1.081317 2.121325 2.428089 0.000000 11 N 1.366918 2.431460 3.672898 4.536010 2.652760 12 O 2.295640 2.750412 4.108678 4.747782 2.434147 13 O 2.293785 3.598934 4.721992 5.669623 3.927112 14 H 2.165409 3.424338 3.887876 4.968620 4.310313 15 H 3.403923 3.879422 3.435754 4.342808 4.960459 16 H 4.803948 4.558386 3.451964 3.836195 5.525174 17 C 5.608759 4.566778 3.298275 2.702145 5.016940 18 C 6.049812 4.792161 3.675214 2.747894 4.952575 19 C 6.761619 5.475627 4.557113 3.632162 5.454181 20 C 7.068468 5.924830 5.059773 4.329780 5.982501 21 C 6.702270 5.750379 4.797599 4.303807 6.042157 22 C 5.977633 5.094447 3.958840 3.574225 5.582281 23 H 6.006742 5.350842 4.234561 4.106475 5.997490 24 H 7.224801 6.410277 5.549055 5.187415 6.732029 25 O 8.038691 6.895100 6.189800 5.454095 6.805554 26 C 8.667851 7.672385 7.027701 6.441366 7.647105 27 H 9.477752 8.455922 7.895519 7.269376 8.323895 28 H 8.069105 7.192521 6.664721 6.219668 7.196251 29 H 9.177944 8.223130 7.449893 6.887689 8.314706 30 H 7.337287 5.980027 5.192732 4.189810 5.778406 31 H 6.130425 4.819122 3.744277 2.733278 4.900545 32 H 6.249886 5.516309 4.169458 3.928818 6.225725 33 O 5.637709 4.693211 3.422356 2.958509 5.219087 34 H 6.559312 5.545789 4.277180 3.669741 5.983757 11 12 13 14 15 11 N 0.000000 12 O 1.278479 0.000000 13 O 1.278371 2.207762 0.000000 14 H 2.658924 3.933555 2.436748 0.000000 15 H 4.543320 5.675549 4.758085 2.441354 0.000000 16 H 6.145255 7.037666 6.699502 4.637348 2.344715 17 C 6.872129 7.248826 7.863346 6.585470 5.048405 18 C 7.198634 7.340183 8.317033 7.379143 6.128377 19 C 7.790576 7.786322 8.941483 8.219181 7.150697 20 C 8.077662 8.141334 9.149416 8.362122 7.278049 21 C 7.796304 8.067218 8.747718 7.678346 6.400304 22 C 7.199218 7.629881 8.104869 6.770862 5.234507 23 H 7.253914 7.844153 8.023068 6.450419 4.729546 24 H 8.266144 8.577056 9.131961 8.039463 6.795351 25 O 8.923350 8.854195 10.004979 9.423793 8.507831 26 C 9.508409 9.496483 10.495197 9.879457 8.984308 27 H 10.236324 10.118934 11.242222 10.783692 10.000104 28 H 8.844646 8.862202 9.766830 9.210611 8.473921 29 H 10.108437 10.207600 11.054228 10.219070 9.098305 30 H 8.268493 8.109815 9.473268 8.959473 8.040180 31 H 7.247709 7.325782 8.398593 7.549513 6.369416 32 H 7.611075 8.245389 8.408685 6.642469 4.546201 33 O 6.918692 7.364524 7.854962 6.468175 4.830416 34 H 7.826832 8.210998 8.793622 7.427913 5.730014 16 17 18 19 20 16 H 0.000000 17 C 3.381330 0.000000 18 C 4.610598 1.395937 0.000000 19 C 5.769460 2.427913 1.389249 0.000000 20 C 5.980726 2.820275 2.416014 1.395419 0.000000 21 C 5.094925 2.436428 2.778115 2.407567 1.396587 22 C 3.731814 1.393799 2.386237 2.764263 2.410570 23 H 3.256310 2.146444 3.374215 3.848863 3.385408 24 H 5.630532 3.403989 3.858824 3.397115 2.163194 25 O 7.317962 4.184323 3.630453 2.345775 1.366687 26 C 7.906809 5.072778 4.813837 3.656815 2.398864 27 H 8.961973 6.044597 5.632627 4.362279 3.268980 28 H 7.646883 5.114982 5.033437 4.015698 2.716588 29 H 7.847101 5.131411 5.046998 4.026406 2.725304 30 H 6.714503 3.410277 2.154111 1.083603 2.141428 31 H 4.874820 2.149336 1.082550 2.134820 3.388919 32 H 2.269592 2.118061 3.232999 4.403915 4.749646 33 O 3.072311 2.470777 2.837624 4.225178 5.096108 34 H 3.801094 2.682784 2.812248 4.126181 5.067076 21 22 23 24 25 21 C 0.000000 22 C 1.392487 0.000000 23 H 2.135401 1.084691 0.000000 24 H 1.080991 2.140070 2.439808 0.000000 25 O 2.446462 3.692881 4.574482 2.738312 0.000000 26 C 2.837414 4.228764 4.868962 2.546427 1.428042 27 H 3.899286 5.284450 5.953644 3.626905 2.017053 28 H 2.820682 4.149416 4.658038 2.343207 2.087834 29 H 2.828062 4.161294 4.669012 2.341523 2.088309 30 H 3.385494 3.847850 4.932418 4.290631 2.540021 31 H 3.860536 3.373536 4.278209 4.941324 4.480038 32 H 4.068550 2.753376 2.683725 4.786628 6.093766 33 O 4.904222 3.759901 4.120197 5.857034 6.404569 34 H 4.997425 3.966358 4.418160 5.971502 6.323212 26 27 28 29 30 26 C 0.000000 27 H 1.087388 0.000000 28 H 1.092776 1.780374 0.000000 29 H 1.092919 1.780524 1.786385 0.000000 30 H 3.965477 4.433161 4.451524 4.460803 0.000000 31 H 5.757569 6.496829 6.016515 6.032711 2.465972 32 H 6.833253 7.850632 6.880901 6.647221 5.313112 33 O 7.453787 8.364511 7.542056 7.523464 4.850566 34 H 7.419354 8.290423 7.644885 7.421957 4.663939 31 32 33 34 31 H 0.000000 32 H 3.518664 0.000000 33 O 2.467702 2.061981 0.000000 34 H 2.350860 2.242883 0.966370 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975471 2.462913 -0.018969 2 6 0 -0.336636 2.250724 -0.725439 3 6 0 -1.300525 1.315794 -0.463045 4 6 0 -2.520327 1.287647 -1.255673 5 6 0 -3.516995 0.393594 -1.039561 6 6 0 -3.411010 -0.580875 0.000625 7 6 0 -2.228653 -0.583691 0.799039 8 6 0 -1.228735 0.311134 0.584281 9 1 0 -0.354498 0.280947 1.219140 10 1 0 -2.145265 -1.316322 1.589953 11 7 0 -4.415037 -1.480464 0.226749 12 8 0 -4.311514 -2.342139 1.165530 13 8 0 -5.468707 -1.463912 -0.496949 14 1 0 -4.409151 0.403042 -1.650016 15 1 0 -2.623304 2.018684 -2.050840 16 1 0 -0.548206 2.968003 -1.511904 17 6 0 1.893041 1.241439 0.066920 18 6 0 2.356905 0.723472 1.277366 19 6 0 3.218359 -0.365828 1.313912 20 6 0 3.645716 -0.967220 0.129476 21 6 0 3.200456 -0.456813 -1.091869 22 6 0 2.335935 0.634696 -1.107127 23 1 0 1.998671 1.015815 -2.065018 24 1 0 3.515868 -0.894538 -2.028593 25 8 0 4.491134 -2.032701 0.263086 26 6 0 4.946310 -2.687056 -0.921793 27 1 0 5.587615 -3.498012 -0.584909 28 1 0 4.109073 -3.096993 -1.492010 29 1 0 5.521638 -2.005156 -1.553047 30 1 0 3.567466 -0.763045 2.259712 31 1 0 2.033571 1.167175 2.210370 32 1 0 1.517196 3.214941 -0.604058 33 8 0 0.715658 3.038276 1.287526 34 1 0 1.546160 3.392924 1.631564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179842 0.1627875 0.1393023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1433.8811965772 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.80D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000398 0.002167 -0.001057 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20342448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2430 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2539 2510. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -935.971184466 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297524 0.000450724 0.000457410 2 6 -0.000376261 -0.000115291 -0.000361229 3 6 0.000427735 0.000133002 0.000538491 4 6 -0.000294872 0.000004769 -0.000426589 5 6 0.000660488 0.000017532 0.000445439 6 6 -0.001397203 -0.000288386 -0.001273727 7 6 0.000560109 -0.000004534 0.000599942 8 6 -0.000438841 -0.000075537 -0.000374831 9 1 0.000028907 0.000060235 0.000061099 10 1 0.000014775 0.000006268 -0.000083105 11 7 0.002238133 0.000887184 0.002117754 12 8 -0.001656794 -0.000522848 0.000173531 13 8 -0.000019241 -0.000099587 -0.001780237 14 1 -0.000086070 -0.000036823 0.000026171 15 1 0.000064224 0.000023985 0.000085791 16 1 0.000152510 -0.000307522 0.000148784 17 6 0.000098655 -0.000145259 -0.000131392 18 6 0.000030402 0.000059818 0.000082972 19 6 0.000173037 -0.000055190 -0.000017350 20 6 -0.000574449 0.000395063 0.000158968 21 6 0.000159551 -0.000198878 0.000017159 22 6 0.000034911 -0.000152102 -0.000014824 23 1 -0.000046933 -0.000025169 0.000001745 24 1 0.000014546 0.000001624 0.000014952 25 8 0.000201271 -0.000608962 -0.000058428 26 6 0.000020808 0.000787441 -0.000102689 27 1 -0.000043590 -0.000065337 0.000000125 28 1 -0.000007938 -0.000124285 0.000043676 29 1 -0.000004553 -0.000102630 0.000025791 30 1 -0.000007285 0.000027959 0.000019606 31 1 0.000000925 0.000042529 -0.000076544 32 1 0.000154477 0.000102976 -0.000103225 33 8 0.000128110 -0.000026348 -0.000155535 34 1 0.000087983 -0.000046425 -0.000059700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238133 RMS 0.000499251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731496 RMS 0.000247990 Search for a local minimum. Step number 6 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -6.08D-05 DEPred=-4.78D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.2565D-01 3.6697D-01 Trust test= 1.27D+00 RLast= 1.22D-01 DXMaxT set to 3.72D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00196 0.00386 0.00843 0.01444 0.01484 Eigenvalues --- 0.01517 0.01540 0.01758 0.01828 0.01856 Eigenvalues --- 0.01926 0.01970 0.01985 0.02129 0.02141 Eigenvalues --- 0.02153 0.02164 0.02183 0.02186 0.02188 Eigenvalues --- 0.02195 0.02214 0.02252 0.02279 0.02305 Eigenvalues --- 0.02500 0.05633 0.06237 0.08585 0.10125 Eigenvalues --- 0.10467 0.10708 0.15453 0.15961 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16042 0.16725 Eigenvalues --- 0.19443 0.20508 0.21998 0.22020 0.22900 Eigenvalues --- 0.22943 0.23610 0.23956 0.24857 0.24946 Eigenvalues --- 0.24979 0.24999 0.25000 0.25279 0.26928 Eigenvalues --- 0.27523 0.29489 0.33572 0.34076 0.34234 Eigenvalues --- 0.34782 0.34927 0.35244 0.35318 0.35452 Eigenvalues --- 0.35549 0.35628 0.35695 0.35794 0.35806 Eigenvalues --- 0.35831 0.36582 0.37174 0.38087 0.38589 Eigenvalues --- 0.42360 0.42422 0.42701 0.42918 0.44770 Eigenvalues --- 0.46444 0.46830 0.47169 0.47414 0.49037 Eigenvalues --- 0.49508 0.50377 0.52140 0.54103 0.78934 Eigenvalues --- 0.80364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-6.61313277D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.10689 -1.10689 Iteration 1 RMS(Cart)= 0.04800534 RMS(Int)= 0.00047373 Iteration 2 RMS(Cart)= 0.00111368 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84449 -0.00010 0.00254 -0.00155 0.00099 2.84548 R2 2.89154 0.00016 0.00194 -0.00009 0.00184 2.89338 R3 2.07125 -0.00013 0.00051 -0.00035 0.00015 2.07140 R4 2.74204 0.00003 -0.00392 0.00072 -0.00321 2.73883 R5 2.58556 0.00015 0.00026 -0.00004 0.00022 2.58578 R6 2.05083 -0.00005 -0.00035 -0.00009 -0.00044 2.05040 R7 2.74952 -0.00017 -0.00042 -0.00051 -0.00093 2.74859 R8 2.74589 -0.00013 -0.00010 -0.00075 -0.00084 2.74505 R9 2.56292 0.00018 -0.00066 0.00066 -0.00000 2.56292 R10 2.05043 -0.00004 0.00029 -0.00015 0.00015 2.05057 R11 2.70093 -0.00035 0.00061 -0.00103 -0.00042 2.70051 R12 2.04290 0.00004 0.00031 0.00000 0.00031 2.04321 R13 2.69605 -0.00037 0.00098 -0.00117 -0.00019 2.69586 R14 2.58310 0.00078 -0.00220 0.00249 0.00029 2.58339 R15 2.56799 0.00020 -0.00094 0.00074 -0.00020 2.56779 R16 2.04339 0.00004 0.00029 -0.00001 0.00028 2.04367 R17 2.04252 -0.00005 -0.00026 0.00036 0.00011 2.04263 R18 2.41598 -0.00169 0.00185 -0.00264 -0.00079 2.41518 R19 2.41577 -0.00173 0.00180 -0.00271 -0.00091 2.41486 R20 2.63794 0.00002 0.00026 -0.00009 0.00017 2.63811 R21 2.63390 0.00019 0.00004 0.00030 0.00034 2.63424 R22 2.62530 -0.00007 -0.00028 -0.00001 -0.00028 2.62502 R23 2.04572 0.00005 0.00016 0.00012 0.00028 2.04600 R24 2.63696 -0.00004 -0.00016 -0.00022 -0.00038 2.63658 R25 2.04771 -0.00001 0.00014 -0.00006 0.00007 2.04779 R26 2.63917 -0.00012 -0.00010 -0.00021 -0.00031 2.63886 R27 2.58266 0.00022 0.00042 0.00055 0.00097 2.58363 R28 2.63142 -0.00005 -0.00030 -0.00001 -0.00031 2.63111 R29 2.04278 -0.00000 0.00027 -0.00008 0.00019 2.04297 R30 2.04977 0.00004 -0.00005 0.00013 0.00007 2.04984 R31 2.69861 -0.00048 -0.00008 -0.00146 -0.00154 2.69707 R32 2.05487 -0.00000 0.00013 0.00002 0.00015 2.05502 R33 2.06505 0.00007 0.00007 0.00024 0.00031 2.06536 R34 2.06532 0.00003 0.00013 0.00012 0.00025 2.06557 R35 1.82617 0.00003 -0.00040 0.00014 -0.00026 1.82591 A1 2.02254 -0.00030 -0.00257 -0.00411 -0.00668 2.01586 A2 1.85148 0.00015 -0.00296 0.00388 0.00090 1.85239 A3 1.89907 0.00038 0.00475 0.00120 0.00595 1.90501 A4 1.85594 0.00002 -0.00179 0.00180 0.00000 1.85594 A5 1.95343 -0.00020 0.00133 -0.00306 -0.00173 1.95171 A6 1.87243 -0.00003 0.00102 0.00108 0.00209 1.87452 A7 2.24006 -0.00051 -0.00086 -0.00515 -0.00602 2.23405 A8 2.00082 0.00046 -0.00021 0.00392 0.00371 2.00452 A9 2.04122 0.00005 0.00109 0.00153 0.00261 2.04383 A10 2.09365 0.00015 0.00039 0.00195 0.00233 2.09599 A11 2.18447 -0.00039 0.00009 -0.00331 -0.00322 2.18125 A12 2.00501 0.00023 -0.00049 0.00139 0.00090 2.00591 A13 2.14366 -0.00015 0.00022 -0.00088 -0.00066 2.14300 A14 2.05529 0.00018 -0.00053 0.00104 0.00051 2.05581 A15 2.08423 -0.00003 0.00031 -0.00017 0.00014 2.08438 A16 2.10706 -0.00021 0.00085 -0.00092 -0.00008 2.10698 A17 2.10682 0.00002 0.00140 -0.00021 0.00119 2.10802 A18 2.06931 0.00019 -0.00225 0.00113 -0.00112 2.06819 A19 2.06018 0.00050 -0.00160 0.00216 0.00056 2.06074 A20 2.11137 -0.00029 0.00079 -0.00126 -0.00046 2.11090 A21 2.11163 -0.00020 0.00081 -0.00090 -0.00009 2.11154 A22 2.11772 -0.00028 0.00063 -0.00128 -0.00065 2.11707 A23 2.06528 0.00022 -0.00224 0.00132 -0.00092 2.06436 A24 2.10017 0.00006 0.00162 -0.00004 0.00157 2.10175 A25 2.13274 -0.00009 0.00039 -0.00047 -0.00007 2.13267 A26 2.07445 0.00010 -0.00049 0.00006 -0.00043 2.07403 A27 2.07595 -0.00000 0.00010 0.00040 0.00050 2.07645 A28 2.10082 -0.00021 0.00009 -0.00091 -0.00083 2.09999 A29 2.09814 -0.00039 0.00022 -0.00168 -0.00147 2.09668 A30 2.08422 0.00059 -0.00031 0.00262 0.00230 2.08652 A31 2.14616 -0.00016 0.00090 -0.00097 -0.00007 2.14609 A32 2.08377 0.00007 -0.00004 0.00049 0.00044 2.08422 A33 2.05250 0.00009 -0.00093 0.00066 -0.00027 2.05224 A34 2.11742 -0.00007 0.00055 -0.00033 0.00022 2.11764 A35 2.08979 0.00008 -0.00086 0.00045 -0.00041 2.08938 A36 2.07591 -0.00000 0.00030 -0.00011 0.00019 2.07611 A37 2.10076 -0.00008 0.00014 -0.00044 -0.00030 2.10046 A38 2.10617 0.00001 0.00034 0.00004 0.00038 2.10655 A39 2.07626 0.00007 -0.00048 0.00039 -0.00008 2.07617 A40 2.07962 0.00026 -0.00052 0.00101 0.00048 2.08010 A41 2.02914 -0.00007 0.00030 -0.00039 -0.00009 2.02904 A42 2.17443 -0.00019 0.00022 -0.00060 -0.00038 2.17404 A43 2.08747 -0.00014 0.00035 -0.00051 -0.00017 2.08731 A44 2.11390 0.00007 0.00013 0.00020 0.00033 2.11423 A45 2.08181 0.00007 -0.00048 0.00032 -0.00016 2.08165 A46 2.12854 -0.00005 0.00039 -0.00035 0.00004 2.12859 A47 2.08531 0.00004 -0.00070 0.00018 -0.00051 2.08480 A48 2.06932 0.00001 0.00030 0.00016 0.00046 2.06979 A49 2.06381 -0.00018 -0.00049 -0.00067 -0.00116 2.06266 A50 1.84695 0.00006 0.00009 0.00014 0.00023 1.84718 A51 1.93975 0.00013 -0.00015 0.00085 0.00070 1.94045 A52 1.94028 0.00011 0.00002 0.00058 0.00060 1.94088 A53 1.91107 -0.00008 -0.00003 -0.00040 -0.00043 1.91064 A54 1.91112 -0.00010 0.00025 -0.00059 -0.00034 1.91078 A55 1.91345 -0.00012 -0.00016 -0.00059 -0.00075 1.91269 A56 1.88829 -0.00005 -0.00052 -0.00012 -0.00063 1.88766 D1 0.96010 0.00003 0.05607 -0.00616 0.04990 1.01000 D2 -2.23360 0.00009 0.05658 0.00128 0.05785 -2.17575 D3 3.01484 -0.00001 0.05024 -0.00357 0.04667 3.06151 D4 -0.17886 0.00005 0.05075 0.00387 0.05461 -0.12424 D5 -1.25879 0.00022 0.05218 0.00025 0.05244 -1.20636 D6 1.83069 0.00027 0.05269 0.00768 0.06038 1.89108 D7 -2.13994 -0.00002 -0.00551 0.01092 0.00542 -2.13453 D8 1.04422 -0.00004 -0.00347 0.00572 0.00225 1.04647 D9 2.09097 -0.00005 0.00099 0.00718 0.00817 2.09914 D10 -1.00805 -0.00006 0.00302 0.00198 0.00500 -1.00305 D11 0.05152 0.00008 0.00013 0.00644 0.00657 0.05808 D12 -3.04750 0.00006 0.00216 0.00124 0.00340 -3.04410 D13 -2.87410 -0.00026 -0.01268 -0.01004 -0.02272 -2.89682 D14 1.15133 -0.00001 -0.01408 -0.00319 -0.01728 1.13405 D15 -0.87817 0.00009 -0.01326 -0.00435 -0.01760 -0.89577 D16 3.12464 -0.00001 0.00271 -0.00108 0.00163 3.12627 D17 -0.00566 -0.00001 0.00467 -0.00426 0.00041 -0.00525 D18 0.03618 -0.00008 0.00222 -0.00872 -0.00650 0.02969 D19 -3.09412 -0.00008 0.00418 -0.01189 -0.00771 -3.10183 D20 -3.13278 0.00001 0.00277 -0.00151 0.00126 -3.13152 D21 0.00947 -0.00001 0.00290 -0.00223 0.00067 0.01014 D22 -0.00136 0.00000 0.00101 0.00132 0.00233 0.00097 D23 3.14089 -0.00001 0.00114 0.00060 0.00174 -3.14055 D24 3.13213 0.00002 -0.00271 0.00294 0.00023 3.13235 D25 0.00051 0.00003 -0.00302 0.00312 0.00010 0.00061 D26 0.00131 0.00002 -0.00084 -0.00010 -0.00094 0.00037 D27 -3.13030 0.00003 -0.00115 0.00008 -0.00107 -3.13138 D28 0.00135 -0.00001 0.00053 -0.00140 -0.00087 0.00049 D29 -3.14094 0.00000 0.00010 -0.00034 -0.00024 -3.14118 D30 -3.14091 0.00001 0.00039 -0.00066 -0.00027 -3.14118 D31 -0.00002 0.00001 -0.00003 0.00039 0.00036 0.00034 D32 -0.00117 -0.00001 -0.00223 0.00022 -0.00201 -0.00318 D33 3.13642 -0.00000 -0.00203 0.00004 -0.00199 3.13444 D34 3.14110 -0.00002 -0.00182 -0.00081 -0.00262 3.13848 D35 -0.00449 -0.00001 -0.00161 -0.00099 -0.00260 -0.00709 D36 0.00114 0.00003 0.00241 0.00098 0.00338 0.00452 D37 3.13730 -0.00001 0.00373 -0.00081 0.00292 3.14022 D38 -3.13645 0.00002 0.00220 0.00116 0.00336 -3.13309 D39 -0.00029 -0.00001 0.00353 -0.00063 0.00289 0.00260 D40 -3.13435 -0.00031 0.00469 -0.01032 -0.00563 -3.13998 D41 0.00302 0.00015 -0.00175 -0.00094 -0.00270 0.00033 D42 0.00313 -0.00031 0.00489 -0.01050 -0.00561 -0.00248 D43 3.14050 0.00015 -0.00155 -0.00112 -0.00267 3.13783 D44 -0.00128 -0.00003 -0.00086 -0.00101 -0.00188 -0.00315 D45 3.13033 -0.00004 -0.00056 -0.00120 -0.00175 3.12858 D46 -3.13733 0.00000 -0.00220 0.00080 -0.00139 -3.13872 D47 -0.00572 -0.00001 -0.00189 0.00062 -0.00127 -0.00699 D48 -3.11076 0.00000 -0.00061 -0.00104 -0.00165 -3.11241 D49 0.04380 -0.00003 0.00048 -0.00295 -0.00247 0.04132 D50 -0.01102 0.00002 -0.00259 0.00407 0.00148 -0.00955 D51 -3.13966 -0.00001 -0.00150 0.00216 0.00065 -3.13900 D52 3.11097 -0.00000 0.00057 0.00135 0.00193 3.11289 D53 -0.03482 0.00001 -0.00121 0.00208 0.00087 -0.03395 D54 0.00968 -0.00001 0.00246 -0.00353 -0.00108 0.00861 D55 -3.13611 -0.00000 0.00067 -0.00280 -0.00213 -3.13823 D56 0.00425 0.00001 0.00087 -0.00095 -0.00008 0.00417 D57 -3.13535 -0.00002 0.00090 -0.00131 -0.00041 -3.13576 D58 3.13298 0.00005 -0.00022 0.00095 0.00074 3.13371 D59 -0.00662 0.00002 -0.00018 0.00059 0.00041 -0.00621 D60 0.00426 -0.00005 0.00108 -0.00283 -0.00175 0.00250 D61 -3.14088 -0.00002 0.00003 0.00056 0.00059 -3.14028 D62 -3.13930 -0.00002 0.00105 -0.00248 -0.00143 -3.14073 D63 -0.00125 0.00001 -0.00001 0.00092 0.00091 -0.00033 D64 -0.00559 0.00006 -0.00122 0.00336 0.00214 -0.00345 D65 3.13553 0.00003 -0.00064 0.00289 0.00226 3.13779 D66 3.13985 0.00002 -0.00007 -0.00034 -0.00041 3.13944 D67 -0.00220 -0.00000 0.00051 -0.00081 -0.00030 -0.00250 D68 3.13290 0.00000 0.01079 -0.00259 0.00820 3.14111 D69 -0.01244 0.00004 0.00967 0.00102 0.01069 -0.00175 D70 -0.00149 -0.00003 -0.00059 -0.00015 -0.00073 -0.00222 D71 -3.13893 -0.00004 0.00118 -0.00087 0.00031 -3.13861 D72 3.14056 -0.00000 -0.00115 0.00031 -0.00084 3.13971 D73 0.00312 -0.00001 0.00062 -0.00041 0.00020 0.00332 D74 -3.13105 -0.00004 -0.00889 -0.00079 -0.00969 -3.14074 D75 -1.05790 -0.00003 -0.00895 -0.00074 -0.00969 -1.06759 D76 1.07863 -0.00001 -0.00926 -0.00048 -0.00974 1.06890 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.204430 0.001800 NO RMS Displacement 0.048190 0.001200 NO Predicted change in Energy=-3.370865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088247 -0.063694 0.034434 2 6 0 0.048974 -0.164911 1.536280 3 6 0 1.091523 -0.054572 2.415636 4 6 0 0.853398 -0.163378 3.846369 5 6 0 1.843639 -0.051289 4.766280 6 6 0 3.193537 0.184342 4.360778 7 6 0 3.465794 0.293408 2.964663 8 6 0 2.474885 0.182931 2.041478 9 1 0 2.721607 0.283854 0.993950 10 1 0 4.486019 0.473013 2.654105 11 7 0 4.193920 0.306368 5.284485 12 8 0 5.396837 0.518769 4.908567 13 8 0 3.931016 0.209936 6.531315 14 1 0 1.629963 -0.138040 5.822622 15 1 0 -0.164355 -0.341913 4.177704 16 1 0 -0.940815 -0.305034 1.958132 17 6 0 1.014694 -1.059056 -0.669307 18 6 0 2.056874 -0.663297 -1.509621 19 6 0 2.855751 -1.596370 -2.158284 20 6 0 2.627238 -2.961816 -1.985164 21 6 0 1.584415 -3.377708 -1.154772 22 6 0 0.795754 -2.426791 -0.512635 23 1 0 -0.008083 -2.767966 0.130859 24 1 0 1.377076 -4.427514 -1.000885 25 8 0 3.463886 -3.805576 -2.661423 26 6 0 3.267248 -5.211418 -2.513344 27 1 0 4.030464 -5.684074 -3.127091 28 1 0 3.393708 -5.520369 -1.472634 29 1 0 2.277533 -5.511604 -2.867061 30 1 0 3.665454 -1.277692 -2.804120 31 1 0 2.258906 0.390502 -1.654275 32 1 0 -0.926827 -0.288775 -0.312671 33 8 0 0.381739 1.304684 -0.342334 34 1 0 0.186982 1.406255 -1.283268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505765 0.000000 3 C 2.583945 1.368338 0.000000 4 C 3.889247 2.446142 1.454489 0.000000 5 C 5.046972 3.696842 2.468039 1.356237 0.000000 6 C 5.331192 4.241232 2.873869 2.421111 1.429048 7 C 4.485710 3.731621 2.461643 2.794758 2.448679 8 C 3.128113 2.502251 1.452616 2.450873 2.806756 9 H 2.824189 2.763779 2.189269 3.438970 3.887625 10 H 5.146953 4.619940 3.443519 3.875877 3.423207 11 N 6.675068 5.608183 4.240924 3.667141 2.433161 12 O 7.230322 6.359196 5.007909 4.715551 3.601447 13 O 7.553225 6.337281 5.007144 4.101223 2.746038 14 H 5.990453 4.568695 3.450280 2.123504 1.081221 15 H 4.160276 2.655929 2.182813 1.085116 2.112563 16 H 2.194955 1.085024 2.098199 2.608583 3.962735 17 C 1.531110 2.568408 3.245268 4.606472 5.590022 18 C 2.572765 3.682059 4.087798 5.512250 6.309275 19 C 3.849179 4.855602 5.139104 6.489895 7.166675 20 C 4.350214 5.183694 5.493408 6.707051 7.393727 21 C 3.825626 4.463340 4.902448 5.989801 6.796406 22 C 2.526673 3.141948 3.780169 4.911953 5.882859 23 H 2.707704 2.958777 3.713738 4.618554 5.682987 24 H 4.666464 5.135255 5.556688 6.477111 7.254601 25 O 5.715265 6.522022 6.743491 7.901367 8.478835 26 C 6.564776 7.226616 7.457995 8.470852 9.035847 27 H 7.558107 8.249876 8.429146 9.444627 9.940613 28 H 6.555351 6.994408 7.091801 7.965069 8.440237 29 H 6.549150 7.276195 7.687178 8.700680 9.395276 30 H 4.725208 5.758149 5.947016 7.306049 7.882514 31 H 2.787434 3.920704 4.257353 5.704324 6.449120 32 H 1.096138 2.094314 3.401801 4.525764 5.790305 33 O 1.449328 2.408243 3.155594 4.463508 5.483955 34 H 1.976572 3.230706 4.078493 5.405649 6.439409 6 7 8 9 10 6 C 0.000000 7 C 1.426589 0.000000 8 C 2.428089 1.358815 0.000000 9 H 3.401199 2.106565 1.080913 0.000000 10 H 2.160225 1.081464 2.122292 2.430030 0.000000 11 N 1.367073 2.431441 3.672521 4.536177 2.651790 12 O 2.294873 2.749268 4.107407 4.747238 2.431929 13 O 2.292544 3.597833 4.720135 5.668381 3.925556 14 H 2.164643 3.424083 3.887668 4.968476 4.309285 15 H 3.403807 3.879830 3.435768 4.342424 4.960991 16 H 4.806774 4.559545 3.451386 3.832724 5.526325 17 C 5.620957 4.587242 3.320097 2.735577 5.044046 18 C 6.039212 4.787438 3.674389 2.758048 4.952632 19 C 6.766329 5.494361 4.577004 3.672848 5.486274 20 C 7.105631 5.983348 5.111408 4.406631 6.064317 21 C 6.760087 5.829789 4.866940 4.395139 6.144503 22 C 6.026404 5.159477 4.019157 3.650522 5.661729 23 H 6.071138 5.428654 4.303880 4.184464 6.088323 24 H 7.301794 6.509641 5.631817 5.290002 6.858546 25 O 8.081080 6.960928 6.245285 5.534995 6.899704 26 C 8.739177 7.768597 7.104452 6.541930 7.778219 27 H 9.550233 8.553281 7.972182 7.369685 8.458102 28 H 8.161649 7.314015 6.761720 6.342300 7.358244 29 H 9.247948 8.313793 7.520667 6.977962 8.436607 30 H 7.327757 5.982230 5.199105 4.213622 5.790554 31 H 6.090722 4.774997 3.707873 2.690457 4.850668 32 H 6.248390 5.511350 4.163672 3.917427 6.219404 33 O 5.592910 4.633607 3.364841 2.881446 5.149315 34 H 6.510584 5.480325 4.217222 3.587454 5.903861 11 12 13 14 15 11 N 0.000000 12 O 1.278060 0.000000 13 O 1.277890 2.208465 0.000000 14 H 2.657248 3.931441 2.432730 0.000000 15 H 4.543104 5.674661 4.755637 2.442723 0.000000 16 H 6.148491 7.039144 6.701786 4.644467 2.351755 17 C 6.886181 7.266731 7.871736 6.585739 5.039639 18 C 7.187982 7.331150 8.302505 7.363418 6.114148 19 C 7.797814 7.802007 8.940249 8.205128 7.130178 20 C 8.123011 8.204186 9.180972 8.362403 7.255193 21 C 7.864221 8.153599 8.800776 7.692955 6.380404 22 C 7.254261 7.696475 8.148585 6.787471 5.221859 23 H 7.325860 7.927312 8.083949 6.480422 4.720923 24 H 8.357639 8.691710 9.206660 8.063733 6.773916 25 O 8.976552 8.929782 10.042358 9.423009 8.481435 26 C 9.597438 9.615350 10.565865 9.894856 8.958689 27 H 10.327958 10.242756 11.315213 10.798993 9.974729 28 H 8.958229 9.011296 9.858412 9.235855 8.450003 29 H 10.196521 10.322590 11.126522 10.237437 9.072885 30 H 8.259179 8.106201 9.456949 8.936593 8.018041 31 H 7.204008 7.275572 8.356580 7.521895 6.357719 32 H 7.609494 8.240278 8.407585 6.648437 4.554960 33 O 6.869531 7.303481 7.812995 6.453387 4.841513 34 H 7.771788 8.140580 8.747381 7.413549 5.744714 16 17 18 19 20 16 H 0.000000 17 C 3.360952 0.000000 18 C 4.597804 1.396027 0.000000 19 C 5.746855 2.428013 1.389098 0.000000 20 C 5.944668 2.819978 2.415501 1.395218 0.000000 21 C 5.050573 2.436474 2.777978 2.407591 1.396422 22 C 3.690829 1.393980 2.386276 2.764298 2.410171 23 H 3.205456 2.146325 3.374144 3.848942 3.385269 24 H 5.578821 3.404082 3.858791 3.397268 2.163326 25 O 7.279799 4.184548 3.630462 2.345969 1.367200 26 C 7.859675 5.071152 4.812263 3.655676 2.397769 27 H 8.916680 6.043705 5.632005 4.362095 3.268598 28 H 7.599867 5.119410 5.037821 4.019612 2.719624 29 H 7.794141 5.123483 5.039585 4.020667 2.720562 30 H 6.696478 3.410536 2.154238 1.083641 2.141227 31 H 4.875599 2.149289 1.082698 2.134926 3.388686 32 H 2.270905 2.118968 3.236576 4.407265 4.751185 33 O 3.103625 2.468767 2.835769 4.223094 5.093543 34 H 3.834985 2.672043 2.798352 4.111415 5.052480 21 22 23 24 25 21 C 0.000000 22 C 1.392325 0.000000 23 H 2.135576 1.084730 0.000000 24 H 1.081093 2.139910 2.440002 0.000000 25 O 2.446523 3.692866 4.574717 2.738424 0.000000 26 C 2.835513 4.226732 4.867244 2.544560 1.427229 27 H 3.897759 5.282861 5.952125 3.624936 2.016585 28 H 2.822335 4.152251 4.660375 2.341727 2.087740 29 H 2.822385 4.153921 4.662522 2.338522 2.088122 30 H 3.385430 3.847922 4.932533 4.290653 2.539919 31 H 3.860550 3.373618 4.278067 4.941439 4.480334 32 H 4.069027 2.752887 2.680895 4.786520 6.096137 33 O 4.902171 3.758234 4.118538 5.855125 6.402543 34 H 4.985542 3.956857 4.411567 5.960614 6.308771 26 27 28 29 30 26 C 0.000000 27 H 1.087469 0.000000 28 H 1.092941 1.780304 0.000000 29 H 1.093053 1.780486 1.786155 0.000000 30 H 3.964507 4.433255 4.454998 4.456041 0.000000 31 H 5.756410 6.496775 6.021558 6.025451 2.466454 32 H 6.831226 7.848882 6.883467 6.638583 5.317360 33 O 7.449767 8.361269 7.545256 7.511995 4.848901 34 H 7.402345 8.273138 7.635252 7.398350 4.649336 31 32 33 34 31 H 0.000000 32 H 3.522813 0.000000 33 O 2.465902 2.062119 0.000000 34 H 2.337149 2.248500 0.966232 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963645 2.446713 0.002546 2 6 0 -0.328914 2.226098 -0.737690 3 6 0 -1.302688 1.301261 -0.475412 4 6 0 -2.501570 1.251497 -1.297448 5 6 0 -3.505236 0.365772 -1.079448 6 6 0 -3.426850 -0.577363 -0.008686 7 6 0 -2.263616 -0.560453 0.816999 8 6 0 -1.257627 0.327129 0.601217 9 1 0 -0.398766 0.314762 1.257401 10 1 0 -2.201374 -1.271895 1.629120 11 7 0 -4.439541 -1.466684 0.220342 12 8 0 -4.357720 -2.303892 1.182540 13 8 0 -5.476134 -1.464816 -0.526968 14 1 0 -4.382520 0.357093 -1.711380 15 1 0 -2.583162 1.958706 -2.116396 16 1 0 -0.511610 2.918720 -1.552659 17 6 0 1.893815 1.233065 0.080894 18 6 0 2.333476 0.689809 1.289390 19 6 0 3.204997 -0.391424 1.320688 20 6 0 3.667115 -0.958963 0.132842 21 6 0 3.245041 -0.424693 -1.086341 22 6 0 2.370310 0.658503 -1.096397 23 1 0 2.050758 1.058800 -2.052580 24 1 0 3.586054 -0.837446 -2.025547 25 8 0 4.519854 -2.019917 0.261097 26 6 0 5.017353 -2.632413 -0.928158 27 1 0 5.664987 -3.440807 -0.597014 28 1 0 4.203330 -3.041724 -1.531772 29 1 0 5.595978 -1.923312 -1.525765 30 1 0 3.535499 -0.808400 2.264710 31 1 0 1.983222 1.107905 2.224672 32 1 0 1.507574 3.216465 -0.557044 33 8 0 0.673354 2.988705 1.314997 34 1 0 1.496481 3.330051 1.688558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5249283 0.1608087 0.1388566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1433.3283202379 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.89D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.001595 0.002212 -0.001078 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20233227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1740 1350. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 2529 2505. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -935.971237568 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326023 -0.000393928 0.000199790 2 6 -0.000027086 0.000410851 -0.000317253 3 6 0.000060615 0.000019406 0.000253050 4 6 -0.000459547 -0.000055794 -0.000258375 5 6 0.000653349 0.000070712 0.000603701 6 6 -0.001316982 -0.000247193 -0.001284842 7 6 0.000681127 0.000071574 0.000709668 8 6 -0.000130718 -0.000009001 -0.000517737 9 1 -0.000043179 0.000072180 0.000099545 10 1 -0.000126449 0.000005065 -0.000177217 11 7 0.001507050 0.000350916 0.001429825 12 8 -0.001183819 -0.000289241 0.000523258 13 8 0.000391660 0.000059927 -0.001264491 14 1 -0.000200001 -0.000018251 -0.000120088 15 1 0.000096388 0.000016345 0.000061235 16 1 0.000092061 -0.000203842 0.000124674 17 6 0.000177041 -0.000238921 -0.000217219 18 6 -0.000139967 0.000268228 0.000193891 19 6 0.000220737 -0.000097198 -0.000137781 20 6 -0.000138498 0.000208676 0.000131526 21 6 0.000006829 -0.000327689 0.000019157 22 6 -0.000041486 0.000098401 0.000111163 23 1 -0.000048508 -0.000083378 -0.000058965 24 1 0.000031293 0.000081113 -0.000026665 25 8 -0.000119371 -0.000155826 0.000010223 26 6 0.000092479 0.000240426 -0.000086000 27 1 -0.000055204 -0.000063797 0.000030782 28 1 -0.000007480 -0.000065336 -0.000007566 29 1 0.000055862 -0.000050965 -0.000000967 30 1 -0.000031500 0.000044649 0.000040730 31 1 0.000063572 -0.000070178 -0.000109222 32 1 0.000211419 0.000131981 -0.000036744 33 8 0.000064962 0.000229690 0.000170142 34 1 -0.000010626 -0.000009603 -0.000091229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507050 RMS 0.000389336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321759 RMS 0.000192679 Search for a local minimum. Step number 7 out of a maximum of 177 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 2 4 3 5 6 7 DE= -5.31D-05 DEPred=-3.37D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 6.2565D-01 4.2080D-01 Trust test= 1.58D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00080 0.00401 0.00849 0.01444 0.01490 Eigenvalues --- 0.01526 0.01579 0.01761 0.01830 0.01857 Eigenvalues --- 0.01928 0.01974 0.01987 0.02134 0.02144 Eigenvalues --- 0.02153 0.02167 0.02183 0.02186 0.02195 Eigenvalues --- 0.02205 0.02215 0.02266 0.02284 0.02307 Eigenvalues --- 0.02591 0.05739 0.06282 0.08494 0.10121 Eigenvalues --- 0.10443 0.10703 0.15564 0.15983 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16047 0.16109 0.16901 Eigenvalues --- 0.20028 0.20601 0.22000 0.22031 0.22817 Eigenvalues --- 0.22955 0.23833 0.23941 0.24691 0.24954 Eigenvalues --- 0.24978 0.25000 0.25008 0.25529 0.27313 Eigenvalues --- 0.28807 0.30925 0.33443 0.34004 0.34223 Eigenvalues --- 0.34603 0.34932 0.35237 0.35326 0.35413 Eigenvalues --- 0.35516 0.35566 0.35695 0.35796 0.35812 Eigenvalues --- 0.36098 0.36798 0.36998 0.37666 0.38888 Eigenvalues --- 0.42351 0.42422 0.42668 0.42943 0.45817 Eigenvalues --- 0.46506 0.46832 0.47376 0.47511 0.49036 Eigenvalues --- 0.49759 0.50950 0.52665 0.54163 0.75157 Eigenvalues --- 0.80324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-8.21498940D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51873 0.28706 -0.80579 Iteration 1 RMS(Cart)= 0.06442779 RMS(Int)= 0.00082667 Iteration 2 RMS(Cart)= 0.00162604 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84548 -0.00016 0.00236 -0.00181 0.00055 2.84604 R2 2.89338 0.00022 0.00237 0.00021 0.00258 2.89596 R3 2.07140 -0.00021 0.00045 -0.00055 -0.00010 2.07130 R4 2.73883 0.00019 -0.00452 0.00145 -0.00307 2.73576 R5 2.58578 -0.00000 0.00031 -0.00002 0.00028 2.58607 R6 2.05040 -0.00001 -0.00048 0.00006 -0.00042 2.04998 R7 2.74859 -0.00001 -0.00079 -0.00018 -0.00097 2.74762 R8 2.74505 0.00010 -0.00051 -0.00014 -0.00064 2.74440 R9 2.56292 0.00025 -0.00048 0.00089 0.00041 2.56333 R10 2.05057 -0.00008 0.00029 -0.00024 0.00005 2.05062 R11 2.70051 -0.00016 0.00023 -0.00078 -0.00055 2.69996 R12 2.04321 -0.00008 0.00038 -0.00035 0.00003 2.04325 R13 2.69586 -0.00020 0.00062 -0.00095 -0.00034 2.69553 R14 2.58339 0.00100 -0.00145 0.00347 0.00202 2.58542 R15 2.56779 0.00034 -0.00079 0.00115 0.00036 2.56815 R16 2.04367 -0.00007 0.00035 -0.00031 0.00004 2.04371 R17 2.04263 -0.00010 -0.00013 0.00009 -0.00003 2.04259 R18 2.41518 -0.00131 0.00093 -0.00241 -0.00148 2.41371 R19 2.41486 -0.00132 0.00084 -0.00240 -0.00157 2.41329 R20 2.63811 -0.00001 0.00028 -0.00015 0.00013 2.63823 R21 2.63424 0.00013 0.00021 0.00011 0.00031 2.63456 R22 2.62502 0.00010 -0.00035 0.00037 0.00002 2.62503 R23 2.04600 -0.00004 0.00026 -0.00017 0.00009 2.04609 R24 2.63658 0.00004 -0.00031 -0.00006 -0.00037 2.63621 R25 2.04779 -0.00004 0.00014 -0.00014 -0.00000 2.04778 R26 2.63886 -0.00001 -0.00023 -0.00000 -0.00024 2.63862 R27 2.58363 0.00006 0.00081 0.00036 0.00116 2.58480 R28 2.63111 0.00007 -0.00038 0.00026 -0.00012 2.63100 R29 2.04297 -0.00009 0.00030 -0.00032 -0.00002 2.04295 R30 2.04984 0.00003 -0.00000 0.00007 0.00007 2.04991 R31 2.69707 -0.00008 -0.00085 -0.00064 -0.00150 2.69557 R32 2.05502 -0.00003 0.00017 -0.00003 0.00015 2.05516 R33 2.06536 0.00001 0.00021 0.00007 0.00029 2.06565 R34 2.06557 -0.00004 0.00023 -0.00002 0.00021 2.06578 R35 1.82591 0.00009 -0.00043 0.00026 -0.00017 1.82575 A1 2.01586 0.00001 -0.00534 -0.00141 -0.00675 2.00911 A2 1.85239 0.00014 -0.00168 0.00268 0.00095 1.85334 A3 1.90501 -0.00021 0.00654 -0.00145 0.00509 1.91010 A4 1.85594 -0.00010 -0.00130 0.00114 -0.00019 1.85576 A5 1.95171 0.00018 0.00007 -0.00052 -0.00043 1.95128 A6 1.87452 -0.00002 0.00183 -0.00007 0.00175 1.87627 A7 2.23405 -0.00004 -0.00375 -0.00193 -0.00570 2.22834 A8 2.00452 0.00018 0.00177 0.00200 0.00374 2.00827 A9 2.04383 -0.00014 0.00215 0.00025 0.00236 2.04619 A10 2.09599 -0.00006 0.00149 0.00067 0.00217 2.09816 A11 2.18125 -0.00010 -0.00161 -0.00151 -0.00312 2.17813 A12 2.00591 0.00016 0.00011 0.00086 0.00096 2.00687 A13 2.14300 -0.00010 -0.00018 -0.00051 -0.00070 2.14230 A14 2.05581 0.00014 -0.00012 0.00077 0.00066 2.05646 A15 2.08438 -0.00004 0.00030 -0.00026 0.00004 2.08442 A16 2.10698 -0.00015 0.00058 -0.00067 -0.00010 2.10688 A17 2.10802 -0.00015 0.00164 -0.00119 0.00045 2.10847 A18 2.06819 0.00030 -0.00222 0.00186 -0.00035 2.06784 A19 2.06074 0.00038 -0.00087 0.00160 0.00073 2.06147 A20 2.11090 -0.00023 0.00034 -0.00096 -0.00062 2.11029 A21 2.11154 -0.00016 0.00054 -0.00065 -0.00011 2.11143 A22 2.11707 -0.00019 0.00012 -0.00082 -0.00071 2.11636 A23 2.06436 0.00031 -0.00211 0.00191 -0.00020 2.06416 A24 2.10175 -0.00012 0.00199 -0.00109 0.00090 2.10265 A25 2.13267 -0.00010 0.00025 -0.00044 -0.00020 2.13248 A26 2.07403 0.00004 -0.00058 -0.00022 -0.00080 2.07323 A27 2.07645 0.00006 0.00033 0.00065 0.00098 2.07743 A28 2.09999 0.00014 -0.00036 0.00039 0.00002 2.10002 A29 2.09668 0.00008 -0.00060 0.00016 -0.00044 2.09623 A30 2.08652 -0.00021 0.00096 -0.00054 0.00042 2.08694 A31 2.14609 -0.00000 0.00062 -0.00021 0.00041 2.14650 A32 2.08422 -0.00009 0.00020 -0.00023 -0.00003 2.08419 A33 2.05224 0.00009 -0.00081 0.00052 -0.00029 2.05194 A34 2.11764 -0.00009 0.00052 -0.00035 0.00016 2.11780 A35 2.08938 0.00018 -0.00084 0.00100 0.00016 2.08954 A36 2.07611 -0.00009 0.00032 -0.00064 -0.00032 2.07579 A37 2.10046 -0.00003 -0.00005 -0.00016 -0.00022 2.10024 A38 2.10655 -0.00004 0.00045 -0.00022 0.00022 2.10678 A39 2.07617 0.00007 -0.00039 0.00039 -0.00000 2.07617 A40 2.08010 0.00015 -0.00013 0.00056 0.00043 2.08053 A41 2.02904 -0.00009 0.00017 -0.00049 -0.00032 2.02872 A42 2.17404 -0.00006 -0.00004 -0.00007 -0.00011 2.17394 A43 2.08731 -0.00012 0.00017 -0.00040 -0.00023 2.08707 A44 2.11423 0.00004 0.00026 0.00002 0.00029 2.11451 A45 2.08165 0.00008 -0.00043 0.00038 -0.00005 2.08160 A46 2.12859 -0.00001 0.00031 -0.00014 0.00017 2.12875 A47 2.08480 0.00009 -0.00077 0.00044 -0.00033 2.08447 A48 2.06979 -0.00008 0.00046 -0.00029 0.00017 2.06996 A49 2.06266 0.00022 -0.00096 0.00096 0.00000 2.06266 A50 1.84718 0.00009 0.00018 0.00039 0.00057 1.84775 A51 1.94045 0.00007 0.00025 0.00052 0.00078 1.94123 A52 1.94088 0.00005 0.00032 0.00028 0.00061 1.94148 A53 1.91064 -0.00007 -0.00024 -0.00035 -0.00059 1.91005 A54 1.91078 -0.00009 0.00001 -0.00057 -0.00057 1.91022 A55 1.91269 -0.00006 -0.00051 -0.00027 -0.00078 1.91191 A56 1.88766 -0.00003 -0.00071 -0.00010 -0.00080 1.88686 D1 1.01000 0.00009 0.06670 -0.00758 0.05910 1.06910 D2 -2.17575 0.00018 0.07120 0.00143 0.07261 -2.10315 D3 3.06151 0.00006 0.06078 -0.00513 0.05566 3.11717 D4 -0.12424 0.00016 0.06527 0.00388 0.06916 -0.05508 D5 -1.20636 0.00001 0.06519 -0.00451 0.06069 -1.14567 D6 1.89108 0.00011 0.06968 0.00450 0.07420 1.96527 D7 -2.13453 0.00010 -0.00120 0.01579 0.01459 -2.11994 D8 1.04647 0.00011 -0.00136 0.01327 0.01192 1.05839 D9 2.09914 -0.00001 0.00495 0.01247 0.01741 2.11655 D10 -1.00305 0.00000 0.00479 0.00995 0.01474 -0.98831 D11 0.05808 -0.00002 0.00350 0.01214 0.01565 0.07373 D12 -3.04410 -0.00001 0.00333 0.00963 0.01297 -3.03113 D13 -2.89682 -0.00003 -0.02102 -0.00090 -0.02193 -2.91875 D14 1.13405 -0.00001 -0.01922 0.00252 -0.01670 1.11734 D15 -0.89577 0.00002 -0.01878 0.00147 -0.01730 -0.91307 D16 3.12627 0.00013 0.00281 0.00658 0.00939 3.13566 D17 -0.00525 0.00013 0.00361 0.00354 0.00714 0.00189 D18 0.02969 0.00003 -0.00175 -0.00265 -0.00440 0.02529 D19 -3.10183 0.00002 -0.00096 -0.00568 -0.00664 -3.10848 D20 -3.13152 -0.00003 0.00267 -0.00411 -0.00144 -3.13296 D21 0.01014 -0.00001 0.00246 -0.00304 -0.00058 0.00956 D22 0.00097 -0.00003 0.00195 -0.00138 0.00057 0.00154 D23 -3.14055 -0.00001 0.00174 -0.00031 0.00143 -3.13912 D24 3.13235 0.00003 -0.00185 0.00424 0.00238 3.13474 D25 0.00061 0.00005 -0.00215 0.00534 0.00319 0.00380 D26 0.00037 0.00003 -0.00110 0.00134 0.00023 0.00060 D27 -3.13138 0.00005 -0.00140 0.00244 0.00104 -3.13033 D28 0.00049 0.00001 -0.00007 -0.00012 -0.00019 0.00030 D29 -3.14118 0.00001 -0.00005 0.00050 0.00045 -3.14073 D30 -3.14118 -0.00001 0.00015 -0.00121 -0.00106 3.14094 D31 0.00034 -0.00001 0.00016 -0.00059 -0.00042 -0.00008 D32 -0.00318 0.00002 -0.00267 0.00171 -0.00096 -0.00414 D33 3.13444 0.00001 -0.00251 0.00106 -0.00144 3.13299 D34 3.13848 0.00002 -0.00268 0.00109 -0.00159 3.13690 D35 -0.00709 0.00001 -0.00252 0.00045 -0.00207 -0.00916 D36 0.00452 -0.00003 0.00351 -0.00175 0.00175 0.00628 D37 3.14022 -0.00003 0.00423 -0.00233 0.00189 -3.14107 D38 -3.13309 -0.00001 0.00335 -0.00111 0.00224 -3.13085 D39 0.00260 -0.00002 0.00407 -0.00169 0.00238 0.00498 D40 -3.13998 -0.00007 0.00049 -0.00335 -0.00285 3.14035 D41 0.00033 0.00006 -0.00267 0.00184 -0.00083 -0.00051 D42 -0.00248 -0.00008 0.00065 -0.00400 -0.00335 -0.00583 D43 3.13783 0.00005 -0.00251 0.00118 -0.00133 3.13650 D44 -0.00315 -0.00000 -0.00160 0.00020 -0.00140 -0.00456 D45 3.12858 -0.00002 -0.00131 -0.00091 -0.00222 3.12636 D46 -3.13872 0.00000 -0.00232 0.00078 -0.00154 -3.14026 D47 -0.00699 -0.00002 -0.00203 -0.00032 -0.00236 -0.00935 D48 -3.11241 0.00002 -0.00130 0.00023 -0.00107 -3.11348 D49 0.04132 -0.00001 -0.00093 -0.00091 -0.00185 0.03947 D50 -0.00955 0.00001 -0.00112 0.00268 0.00156 -0.00798 D51 -3.13900 -0.00002 -0.00075 0.00154 0.00079 -3.13821 D52 3.11289 -0.00003 0.00142 -0.00051 0.00091 3.11380 D53 -0.03395 0.00002 -0.00043 0.00177 0.00134 -0.03261 D54 0.00861 -0.00001 0.00123 -0.00287 -0.00164 0.00696 D55 -3.13823 0.00004 -0.00061 -0.00059 -0.00121 -3.13944 D56 0.00417 0.00001 0.00059 -0.00062 -0.00003 0.00414 D57 -3.13576 -0.00001 0.00045 -0.00085 -0.00040 -3.13616 D58 3.13371 0.00004 0.00022 0.00052 0.00074 3.13446 D59 -0.00621 0.00001 0.00008 0.00029 0.00037 -0.00584 D60 0.00250 -0.00002 -0.00012 -0.00135 -0.00147 0.00103 D61 -3.14028 -0.00004 0.00033 -0.00093 -0.00060 -3.14089 D62 -3.14073 0.00000 0.00002 -0.00112 -0.00110 3.14135 D63 -0.00033 -0.00002 0.00047 -0.00070 -0.00023 -0.00056 D64 -0.00345 0.00002 0.00022 0.00117 0.00139 -0.00206 D65 3.13779 -0.00001 0.00071 0.00079 0.00149 3.13928 D66 3.13944 0.00004 -0.00027 0.00071 0.00045 3.13989 D67 -0.00250 0.00001 0.00021 0.00033 0.00054 -0.00196 D68 3.14111 0.00002 0.01211 -0.00214 0.00997 -3.13211 D69 -0.00175 -0.00000 0.01259 -0.00170 0.01089 0.00914 D70 -0.00222 0.00000 -0.00081 0.00098 0.00018 -0.00204 D71 -3.13861 -0.00005 0.00103 -0.00128 -0.00025 -3.13886 D72 3.13971 0.00003 -0.00128 0.00136 0.00008 3.13980 D73 0.00332 -0.00002 0.00055 -0.00090 -0.00035 0.00298 D74 -3.14074 -0.00000 -0.01150 0.00195 -0.00955 3.13290 D75 -1.06759 0.00001 -0.01154 0.00204 -0.00950 -1.07709 D76 1.06890 0.00002 -0.01179 0.00226 -0.00953 1.05936 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.279790 0.001800 NO RMS Displacement 0.064727 0.001200 NO Predicted change in Energy=-3.699259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113705 -0.072848 0.042071 2 6 0 0.065375 -0.200296 1.541949 3 6 0 1.099400 -0.058811 2.427125 4 6 0 0.866795 -0.210510 3.854335 5 6 0 1.851338 -0.071616 4.777021 6 6 0 3.187927 0.236719 4.377263 7 6 0 3.454860 0.388150 2.984258 8 6 0 2.469341 0.251787 2.058487 9 1 0 2.708986 0.388156 1.013352 10 1 0 4.465836 0.621072 2.678841 11 7 0 4.181935 0.387553 5.305173 12 8 0 5.373276 0.661853 4.935167 13 8 0 3.923187 0.253756 6.548567 14 1 0 1.643298 -0.192054 5.831200 15 1 0 -0.140932 -0.445453 4.181167 16 1 0 -0.917343 -0.402241 1.954595 17 6 0 1.030570 -1.075604 -0.666671 18 6 0 2.097618 -0.687421 -1.478952 19 6 0 2.887178 -1.625466 -2.131860 20 6 0 2.623902 -2.988199 -1.991385 21 6 0 1.557307 -3.396797 -1.188222 22 6 0 0.778596 -2.441045 -0.541272 23 1 0 -0.044427 -2.776271 0.080799 24 1 0 1.323819 -4.444422 -1.058974 25 8 0 3.453782 -3.837535 -2.670241 26 6 0 3.214722 -5.239877 -2.565318 27 1 0 3.973332 -5.717724 -3.180890 28 1 0 3.315845 -5.582336 -1.532194 29 1 0 2.222439 -5.501706 -2.941914 30 1 0 3.716069 -1.312886 -2.755967 31 1 0 2.326376 0.364102 -1.598571 32 1 0 -0.902025 -0.278324 -0.314961 33 8 0 0.432838 1.293247 -0.315390 34 1 0 0.262078 1.404252 -1.259822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506058 0.000000 3 C 2.580751 1.368489 0.000000 4 C 3.888374 2.447347 1.453976 0.000000 5 C 5.043720 3.697555 2.467303 1.356453 0.000000 6 C 5.323585 4.240320 2.872685 2.420975 1.428757 7 C 4.475745 3.730299 2.461373 2.795265 2.448809 8 C 3.117745 2.500048 1.452275 2.450907 2.806590 9 H 2.809162 2.759414 2.188447 3.438496 3.887436 10 H 5.135672 4.618574 3.443616 3.876392 3.423124 11 N 6.668035 5.608340 4.240804 3.667801 2.433405 12 O 7.221167 6.358541 5.007559 4.715675 3.600977 13 O 7.546742 6.336805 5.005772 4.100727 2.745324 14 H 5.988979 4.570293 3.449826 2.123980 1.081239 15 H 4.163627 2.658597 2.182792 1.085141 2.112803 16 H 2.197568 1.084801 2.099638 2.613220 3.967492 17 C 1.532474 2.564326 3.257327 4.605943 5.596020 18 C 2.574320 3.673301 4.080322 5.494208 6.291030 19 C 3.850812 4.846705 5.141489 6.474456 7.156819 20 C 4.351471 5.177152 5.516217 6.706372 7.410440 21 C 3.827041 4.460640 4.941919 6.004716 6.835745 22 C 2.527989 3.141568 3.819599 4.929952 5.920237 23 H 2.708321 2.963556 3.768047 4.653281 5.741392 24 H 4.667690 5.134304 5.606856 6.501960 7.311535 25 O 5.717134 6.515624 6.767940 7.900501 8.497746 26 C 6.566047 7.223946 7.499501 8.486415 9.081833 27 H 7.559684 8.247384 8.469511 9.459089 9.985476 28 H 6.564028 6.998733 7.148298 7.991812 8.504058 29 H 6.543961 7.270688 7.727413 8.719148 9.444869 30 H 4.726916 5.747826 5.940043 7.282149 7.859000 31 H 2.789004 3.910695 4.229723 5.674041 6.408095 32 H 1.096085 2.095249 3.401901 4.529498 5.792410 33 O 1.447701 2.411516 3.129498 4.453786 5.459638 34 H 1.974529 3.234685 4.054040 5.397012 6.414624 6 7 8 9 10 6 C 0.000000 7 C 1.426411 0.000000 8 C 2.427616 1.359005 0.000000 9 H 3.401208 2.107320 1.080894 0.000000 10 H 2.159958 1.081483 2.123018 2.432001 0.000000 11 N 1.368144 2.432136 3.673198 4.537544 2.651933 12 O 2.295157 2.749778 4.108076 4.749104 2.432307 13 O 2.292479 3.597457 4.719587 5.668418 3.924815 14 H 2.164175 3.423955 3.887506 4.968299 4.308742 15 H 3.403691 3.880361 3.435905 4.341888 4.961530 16 H 4.809452 4.560820 3.450822 3.828959 5.527234 17 C 5.640714 4.620502 3.355371 2.789650 5.086474 18 C 6.028106 4.787400 3.678826 2.782483 4.960630 19 C 6.776937 5.527348 4.610604 3.738821 5.539128 20 C 7.160858 6.070193 5.188724 4.520559 6.183087 21 C 6.843682 5.944419 4.968409 4.527600 6.289435 22 C 6.096498 5.253198 4.107153 3.761335 5.774204 23 H 6.163264 5.539733 4.404476 4.297038 6.215645 24 H 7.412196 6.651526 5.751970 5.437557 7.035820 25 O 8.144786 7.059021 6.328708 5.655090 7.036769 26 C 8.842695 7.907600 7.217585 6.688602 7.963493 27 H 9.653907 8.692500 8.083818 7.514786 8.646349 28 H 8.294543 7.487614 6.902648 6.518808 7.585352 29 H 9.350510 8.445636 7.626772 7.111352 8.608957 30 H 7.318687 5.992657 5.213588 4.256234 5.817172 31 H 6.038964 4.719785 3.661574 2.639907 4.789528 32 H 6.245794 5.505586 4.156968 3.904870 6.211739 33 O 5.543263 4.565029 3.296555 2.786681 5.067772 34 H 6.457589 5.407267 4.148657 3.491006 5.813607 11 12 13 14 15 11 N 0.000000 12 O 1.277278 0.000000 13 O 1.277060 2.207343 0.000000 14 H 2.656562 3.929983 2.431308 0.000000 15 H 4.543618 5.674604 4.755054 2.443419 0.000000 16 H 6.152461 7.041874 6.705642 4.650712 2.358454 17 C 6.909041 7.297838 7.886323 6.586229 5.027031 18 C 7.178042 7.327441 8.286107 7.340988 6.091519 19 C 7.812688 7.832968 8.941734 8.186100 7.100436 20 C 8.189195 8.298135 9.226548 8.364976 7.225666 21 C 7.960788 8.278294 8.875913 7.716868 6.358049 22 C 7.332435 7.792974 8.210738 6.812787 5.208584 23 H 7.427381 8.045936 8.170376 6.526385 4.717525 24 H 8.486411 8.854483 9.311512 8.103035 6.752505 25 O 9.054767 9.042742 10.096803 9.425597 8.448076 26 C 9.723585 9.785042 10.665122 9.922268 8.930956 27 H 10.456155 10.417736 11.415928 10.824964 9.946049 28 H 9.118074 9.222238 9.986367 9.277506 8.424925 29 H 10.321697 10.486450 11.228852 10.271092 9.049282 30 H 8.251697 8.111687 9.437776 8.904610 7.984531 31 H 7.148798 7.215399 8.302881 7.481804 6.336273 32 H 7.607624 8.235726 8.406771 6.652924 4.563153 33 O 6.816651 7.237053 7.770263 6.438315 4.855030 34 H 7.713502 8.065568 8.700477 7.398550 5.760919 16 17 18 19 20 16 H 0.000000 17 C 3.334489 0.000000 18 C 4.578270 1.396093 0.000000 19 C 5.715748 2.428193 1.389109 0.000000 20 C 5.899012 2.819856 2.415189 1.395023 0.000000 21 C 4.996854 2.436679 2.777981 2.407618 1.396298 22 C 3.641741 1.394147 2.386265 2.764282 2.409846 23 H 3.147874 2.146299 3.374089 3.848964 3.385090 24 H 5.517574 3.404237 3.858782 3.397306 2.163374 25 O 7.231672 4.185035 3.630643 2.346091 1.367816 26 C 7.804248 5.071149 4.811753 3.655015 2.397607 27 H 8.862633 6.044040 5.631948 4.361968 3.268974 28 H 7.543935 5.126621 5.044512 4.024944 2.723819 29 H 7.735539 5.117388 5.033207 4.015383 2.717056 30 H 6.669871 3.410772 2.154381 1.083640 2.141049 31 H 4.871754 2.149489 1.082747 2.134779 3.388325 32 H 2.272988 2.119972 3.243470 4.412933 4.752471 33 O 3.138551 2.468225 2.836973 4.224007 5.093181 34 H 3.871295 2.663098 2.791473 4.102535 5.040537 21 22 23 24 25 21 C 0.000000 22 C 1.392263 0.000000 23 H 2.135654 1.084765 0.000000 24 H 1.081082 2.139813 2.440063 0.000000 25 O 2.446886 3.693144 4.575147 2.738838 0.000000 26 C 2.835553 4.226693 4.867581 2.545061 1.426436 27 H 3.898026 5.283043 5.952575 3.625430 2.016384 28 H 2.826191 4.157796 4.665531 2.342425 2.087704 29 H 2.819305 4.149146 4.658699 2.338981 2.087935 30 H 3.385375 3.847904 4.932552 4.290590 2.539685 31 H 3.860598 3.373775 4.278193 4.941476 4.480321 32 H 4.066421 2.748285 2.670551 4.781664 6.098228 33 O 4.901304 3.757061 4.116518 5.853854 6.402839 34 H 4.973210 3.945809 4.400907 5.947656 6.297030 26 27 28 29 30 26 C 0.000000 27 H 1.087545 0.000000 28 H 1.093093 1.780118 0.000000 29 H 1.093163 1.780280 1.785875 0.000000 30 H 3.963452 4.432758 4.459373 4.451036 0.000000 31 H 5.755722 6.496523 6.028564 6.018561 2.466395 32 H 6.828523 7.846638 6.885103 6.629245 5.325000 33 O 7.448675 8.360616 7.554203 7.501512 4.850562 34 H 7.386939 8.257508 7.629685 7.373242 4.642342 31 32 33 34 31 H 0.000000 32 H 3.533121 0.000000 33 O 2.468876 2.061964 0.000000 34 H 2.336234 2.253655 0.966143 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950498 2.422651 0.027263 2 6 0 -0.319378 2.193124 -0.749231 3 6 0 -1.307388 1.283344 -0.486743 4 6 0 -2.477190 1.204981 -1.346666 5 6 0 -3.490702 0.330178 -1.128770 6 6 0 -3.451389 -0.570949 -0.020722 7 6 0 -2.316488 -0.526073 0.842200 8 6 0 -1.301215 0.351306 0.626976 9 1 0 -0.465032 0.364093 1.311788 10 1 0 -2.283916 -1.207420 1.681433 11 7 0 -4.476061 -1.448044 0.208561 12 8 0 -4.428627 -2.249679 1.201824 13 8 0 -5.486908 -1.470231 -0.571553 14 1 0 -4.346178 0.298170 -1.789236 15 1 0 -2.528337 1.879647 -2.195042 16 1 0 -0.464615 2.852783 -1.598082 17 6 0 1.896471 1.219041 0.097492 18 6 0 2.303568 0.641512 1.301572 19 6 0 3.188725 -0.428764 1.326696 20 6 0 3.697676 -0.950218 0.137098 21 6 0 3.307579 -0.382667 -1.077545 22 6 0 2.418478 0.688725 -1.081457 23 1 0 2.124154 1.115779 -2.034197 24 1 0 3.684161 -0.760393 -2.017890 25 8 0 4.561500 -2.003683 0.259333 26 6 0 5.116150 -2.561617 -0.930538 27 1 0 5.770308 -3.366922 -0.604475 28 1 0 4.335098 -2.967297 -1.578791 29 1 0 5.699578 -1.819228 -1.481423 30 1 0 3.494006 -0.872466 2.267019 31 1 0 1.917360 1.023964 2.238009 32 1 0 1.494975 3.211917 -0.503778 33 8 0 0.625279 2.928419 1.344181 34 1 0 1.438547 3.257641 1.748706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5343504 0.1579952 0.1379882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1432.0580077685 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.62D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 -0.001911 0.002998 -0.001218 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20624652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1302 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2540 119. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -935.971299962 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440108 -0.000922243 -0.000109931 2 6 0.000495185 0.000728468 -0.000062008 3 6 -0.000323160 -0.000188517 -0.000060760 4 6 -0.000411148 -0.000031263 0.000023070 5 6 0.000444220 0.000093921 0.000551422 6 6 -0.000711288 -0.000116700 -0.000788723 7 6 0.000555940 0.000067181 0.000617579 8 6 0.000242093 0.000039716 -0.000484298 9 1 -0.000047720 0.000090863 0.000069075 10 1 -0.000157222 0.000031416 -0.000221771 11 7 0.000641505 -0.000092676 0.000542458 12 8 -0.000554364 0.000028714 0.000218170 13 8 0.000228162 0.000003411 -0.000468082 14 1 -0.000267041 -0.000007777 -0.000140773 15 1 0.000094248 0.000042184 0.000049195 16 1 0.000022301 -0.000155593 0.000049848 17 6 0.000189205 -0.000116174 -0.000250249 18 6 -0.000134039 0.000378539 0.000335708 19 6 0.000241709 -0.000085872 -0.000120325 20 6 0.000201630 -0.000069439 -0.000015842 21 6 -0.000068088 -0.000335286 0.000063892 22 6 -0.000162606 0.000255934 0.000167947 23 1 -0.000049157 -0.000129324 -0.000090282 24 1 0.000037748 0.000066744 -0.000051912 25 8 -0.000347012 0.000361793 0.000071121 26 6 0.000044217 -0.000259168 0.000018377 27 1 -0.000044369 -0.000017317 0.000051459 28 1 -0.000006091 -0.000004753 -0.000037181 29 1 0.000080313 0.000005927 -0.000023245 30 1 -0.000047143 0.000064426 0.000035668 31 1 0.000019696 -0.000081837 -0.000146456 32 1 0.000203257 0.000073157 -0.000001642 33 8 0.000073010 0.000255072 0.000301850 34 1 -0.000043882 0.000026472 -0.000093359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922243 RMS 0.000275444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572197 RMS 0.000138533 Search for a local minimum. Step number 8 out of a maximum of 177 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 4 3 5 6 7 8 DE= -6.24D-05 DEPred=-3.70D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 7.0771D-01 5.1237D-01 Trust test= 1.69D+00 RLast= 1.71D-01 DXMaxT set to 5.12D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00048 0.00441 0.00851 0.01443 0.01488 Eigenvalues --- 0.01523 0.01582 0.01829 0.01843 0.01913 Eigenvalues --- 0.01947 0.01976 0.01992 0.02140 0.02150 Eigenvalues --- 0.02166 0.02182 0.02186 0.02193 0.02207 Eigenvalues --- 0.02213 0.02224 0.02254 0.02299 0.02308 Eigenvalues --- 0.02682 0.05981 0.06301 0.08480 0.10113 Eigenvalues --- 0.10476 0.10697 0.15689 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16038 0.16042 0.16221 0.16711 Eigenvalues --- 0.20386 0.20811 0.22011 0.22067 0.22856 Eigenvalues --- 0.22967 0.23734 0.23983 0.24306 0.24959 Eigenvalues --- 0.24976 0.25001 0.25117 0.25351 0.27555 Eigenvalues --- 0.29256 0.31076 0.33794 0.33973 0.34217 Eigenvalues --- 0.34632 0.34946 0.35177 0.35330 0.35340 Eigenvalues --- 0.35502 0.35557 0.35700 0.35797 0.35812 Eigenvalues --- 0.35961 0.36870 0.37448 0.38166 0.38940 Eigenvalues --- 0.42347 0.42425 0.42936 0.43030 0.45763 Eigenvalues --- 0.46527 0.46833 0.47282 0.47483 0.49035 Eigenvalues --- 0.50003 0.51331 0.52779 0.54138 0.72305 Eigenvalues --- 0.80341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-7.86407026D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.13307 2.83002 -1.11574 -0.58121 Iteration 1 RMS(Cart)= 0.04184190 RMS(Int)= 0.00030500 Iteration 2 RMS(Cart)= 0.00066376 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84604 -0.00016 0.00239 -0.00166 0.00073 2.84677 R2 2.89596 -0.00007 0.00123 0.00073 0.00196 2.89791 R3 2.07130 -0.00020 0.00064 -0.00085 -0.00021 2.07109 R4 2.73576 0.00022 -0.00402 0.00194 -0.00208 2.73368 R5 2.58607 -0.00025 0.00020 -0.00001 0.00019 2.58626 R6 2.04998 0.00003 -0.00044 0.00014 -0.00031 2.04967 R7 2.74762 0.00017 -0.00070 0.00003 -0.00067 2.74694 R8 2.74440 0.00033 -0.00075 0.00024 -0.00050 2.74390 R9 2.56333 0.00014 -0.00082 0.00108 0.00027 2.56359 R10 2.05062 -0.00008 0.00035 -0.00035 0.00000 2.05062 R11 2.69996 0.00002 0.00024 -0.00058 -0.00035 2.69961 R12 2.04325 -0.00009 0.00065 -0.00064 0.00000 2.04325 R13 2.69553 -0.00008 0.00058 -0.00070 -0.00012 2.69541 R14 2.58542 0.00042 -0.00295 0.00411 0.00116 2.58658 R15 2.56815 0.00021 -0.00125 0.00149 0.00024 2.56839 R16 2.04371 -0.00008 0.00058 -0.00057 0.00001 2.04371 R17 2.04259 -0.00007 0.00009 -0.00022 -0.00013 2.04246 R18 2.41371 -0.00057 0.00130 -0.00229 -0.00100 2.41271 R19 2.41329 -0.00050 0.00118 -0.00230 -0.00112 2.41217 R20 2.63823 -0.00007 0.00028 -0.00016 0.00012 2.63836 R21 2.63456 0.00006 0.00024 0.00001 0.00026 2.63482 R22 2.62503 0.00016 -0.00065 0.00061 -0.00004 2.62499 R23 2.04609 -0.00006 0.00045 -0.00038 0.00008 2.04617 R24 2.63621 0.00015 -0.00031 0.00003 -0.00028 2.63593 R25 2.04778 -0.00004 0.00020 -0.00020 -0.00001 2.04778 R26 2.63862 0.00005 -0.00031 0.00014 -0.00017 2.63845 R27 2.58480 -0.00027 0.00055 0.00026 0.00081 2.58561 R28 2.63100 0.00007 -0.00055 0.00050 -0.00004 2.63096 R29 2.04295 -0.00008 0.00050 -0.00055 -0.00005 2.04290 R30 2.04991 0.00003 0.00002 0.00005 0.00007 2.04998 R31 2.69557 0.00026 -0.00095 -0.00014 -0.00109 2.69448 R32 2.05516 -0.00005 0.00016 -0.00008 0.00008 2.05524 R33 2.06565 -0.00003 0.00024 -0.00005 0.00019 2.06584 R34 2.06578 -0.00006 0.00027 -0.00016 0.00010 2.06588 R35 1.82575 0.00010 -0.00046 0.00038 -0.00008 1.82566 A1 2.00911 -0.00001 -0.00504 0.00141 -0.00364 2.00546 A2 1.85334 0.00019 -0.00110 0.00136 0.00017 1.85350 A3 1.91010 -0.00041 0.00682 -0.00321 0.00359 1.91369 A4 1.85576 -0.00009 -0.00072 0.00012 -0.00064 1.85512 A5 1.95128 0.00032 -0.00175 0.00144 -0.00026 1.95102 A6 1.87627 0.00001 0.00210 -0.00115 0.00092 1.87720 A7 2.22834 0.00023 -0.00420 0.00024 -0.00400 2.22434 A8 2.00827 -0.00006 0.00194 0.00097 0.00287 2.01114 A9 2.04619 -0.00017 0.00232 -0.00101 0.00128 2.04747 A10 2.09816 -0.00015 0.00171 -0.00027 0.00145 2.09960 A11 2.17813 0.00003 -0.00189 -0.00023 -0.00212 2.17601 A12 2.00687 0.00012 0.00017 0.00051 0.00068 2.00755 A13 2.14230 -0.00005 -0.00021 -0.00031 -0.00052 2.14178 A14 2.05646 0.00011 -0.00015 0.00062 0.00048 2.05694 A15 2.08442 -0.00005 0.00036 -0.00032 0.00005 2.08447 A16 2.10688 -0.00014 0.00043 -0.00048 -0.00006 2.10682 A17 2.10847 -0.00022 0.00225 -0.00184 0.00041 2.10888 A18 2.06784 0.00036 -0.00268 0.00232 -0.00035 2.06749 A19 2.06147 0.00033 -0.00071 0.00127 0.00055 2.06202 A20 2.11029 -0.00009 0.00033 -0.00102 -0.00069 2.10960 A21 2.11143 -0.00023 0.00039 -0.00026 0.00013 2.11156 A22 2.11636 -0.00011 0.00002 -0.00066 -0.00064 2.11572 A23 2.06416 0.00032 -0.00252 0.00243 -0.00009 2.06407 A24 2.10265 -0.00021 0.00250 -0.00177 0.00073 2.10338 A25 2.13248 -0.00014 0.00031 -0.00033 -0.00003 2.13245 A26 2.07323 0.00006 -0.00008 -0.00048 -0.00055 2.07268 A27 2.07743 0.00008 -0.00022 0.00079 0.00058 2.07801 A28 2.10002 -0.00002 -0.00138 0.00183 0.00044 2.10046 A29 2.09623 0.00015 -0.00187 0.00147 -0.00040 2.09583 A30 2.08694 -0.00013 0.00326 -0.00330 -0.00004 2.08689 A31 2.14650 0.00006 -0.00010 0.00015 0.00004 2.14654 A32 2.08419 -0.00026 0.00076 -0.00048 0.00028 2.08446 A33 2.05194 0.00019 -0.00061 0.00032 -0.00030 2.05165 A34 2.11780 -0.00014 0.00049 -0.00030 0.00019 2.11799 A35 2.08954 0.00020 -0.00133 0.00148 0.00014 2.08968 A36 2.07579 -0.00005 0.00085 -0.00117 -0.00032 2.07546 A37 2.10024 -0.00003 -0.00019 0.00003 -0.00015 2.10009 A38 2.10678 -0.00007 0.00058 -0.00042 0.00016 2.10693 A39 2.07617 0.00009 -0.00039 0.00038 -0.00000 2.07616 A40 2.08053 0.00011 0.00006 0.00024 0.00030 2.08082 A41 2.02872 -0.00001 0.00036 -0.00069 -0.00033 2.02840 A42 2.17394 -0.00010 -0.00041 0.00044 0.00003 2.17397 A43 2.08707 -0.00011 0.00017 -0.00034 -0.00017 2.08690 A44 2.11451 0.00001 0.00030 -0.00008 0.00022 2.11473 A45 2.08160 0.00010 -0.00046 0.00042 -0.00005 2.08155 A46 2.12875 -0.00003 0.00009 0.00006 0.00015 2.12890 A47 2.08447 0.00015 -0.00085 0.00061 -0.00025 2.08422 A48 2.06996 -0.00012 0.00075 -0.00065 0.00010 2.07006 A49 2.06266 0.00020 -0.00222 0.00226 0.00004 2.06270 A50 1.84775 0.00006 -0.00021 0.00055 0.00033 1.84808 A51 1.94123 0.00002 0.00023 0.00030 0.00054 1.94177 A52 1.94148 -0.00001 0.00034 0.00010 0.00044 1.94193 A53 1.91005 -0.00003 -0.00007 -0.00032 -0.00039 1.90966 A54 1.91022 -0.00004 0.00020 -0.00059 -0.00040 1.90982 A55 1.91191 0.00001 -0.00047 -0.00006 -0.00053 1.91138 A56 1.88686 0.00001 -0.00044 -0.00000 -0.00044 1.88641 D1 1.06910 0.00002 0.04715 -0.00670 0.04042 1.10952 D2 -2.10315 0.00015 0.04560 0.00174 0.04731 -2.05583 D3 3.11717 0.00003 0.04251 -0.00483 0.03768 -3.12834 D4 -0.05508 0.00016 0.04096 0.00361 0.04457 -0.01051 D5 -1.14567 -0.00006 0.04762 -0.00703 0.04062 -1.10505 D6 1.96527 0.00008 0.04607 0.00141 0.04751 2.01278 D7 -2.11994 0.00023 -0.01023 0.01238 0.00215 -2.11779 D8 1.05839 0.00022 -0.01151 0.01298 0.00147 1.05986 D9 2.11655 0.00006 -0.00535 0.00981 0.00444 2.12099 D10 -0.98831 0.00004 -0.00663 0.01041 0.00376 -0.98455 D11 0.07373 -0.00007 -0.00652 0.01035 0.00385 0.07758 D12 -3.03113 -0.00008 -0.00779 0.01095 0.00317 -3.02796 D13 -2.91875 -0.00002 -0.02037 0.00627 -0.01413 -2.93288 D14 1.11734 0.00007 -0.01779 0.00585 -0.01195 1.10539 D15 -0.91307 0.00000 -0.01723 0.00560 -0.01159 -0.92466 D16 3.13566 0.00019 -0.00646 0.00992 0.00346 3.13912 D17 0.00189 0.00020 -0.00495 0.00721 0.00225 0.00414 D18 0.02529 0.00005 -0.00487 0.00129 -0.00358 0.02171 D19 -3.10848 0.00006 -0.00337 -0.00142 -0.00478 -3.11326 D20 -3.13296 -0.00009 0.00523 -0.00406 0.00117 -3.13180 D21 0.00956 -0.00003 0.00331 -0.00249 0.00082 0.01039 D22 0.00154 -0.00009 0.00385 -0.00160 0.00225 0.00379 D23 -3.13912 -0.00004 0.00193 -0.00003 0.00191 -3.13721 D24 3.13474 0.00004 -0.00373 0.00412 0.00038 3.13512 D25 0.00380 0.00008 -0.00503 0.00555 0.00051 0.00431 D26 0.00060 0.00004 -0.00231 0.00154 -0.00077 -0.00017 D27 -3.13033 0.00008 -0.00361 0.00297 -0.00064 -3.13098 D28 0.00030 0.00004 -0.00098 -0.00030 -0.00128 -0.00099 D29 -3.14073 0.00004 -0.00087 0.00050 -0.00037 -3.14110 D30 3.14094 -0.00001 0.00096 -0.00189 -0.00093 3.14001 D31 -0.00008 -0.00002 0.00107 -0.00109 -0.00002 -0.00010 D32 -0.00414 0.00004 -0.00349 0.00230 -0.00119 -0.00533 D33 3.13299 0.00003 -0.00280 0.00124 -0.00156 3.13143 D34 3.13690 0.00005 -0.00360 0.00152 -0.00208 3.13481 D35 -0.00916 0.00004 -0.00291 0.00046 -0.00245 -0.01161 D36 0.00628 -0.00008 0.00501 -0.00237 0.00264 0.00892 D37 -3.14107 -0.00006 0.00476 -0.00279 0.00197 -3.13910 D38 -3.13085 -0.00007 0.00432 -0.00131 0.00301 -3.12784 D39 0.00498 -0.00004 0.00407 -0.00173 0.00234 0.00732 D40 3.14035 0.00017 -0.00386 -0.00184 -0.00571 3.13464 D41 -0.00051 0.00008 -0.00455 -0.00020 -0.00475 -0.00526 D42 -0.00583 0.00015 -0.00315 -0.00293 -0.00608 -0.01192 D43 3.13650 0.00007 -0.00384 -0.00129 -0.00513 3.13137 D44 -0.00456 0.00004 -0.00205 0.00042 -0.00163 -0.00618 D45 3.12636 0.00000 -0.00075 -0.00102 -0.00177 3.12459 D46 -3.14026 0.00001 -0.00177 0.00084 -0.00094 -3.14120 D47 -0.00935 -0.00003 -0.00047 -0.00060 -0.00107 -0.01043 D48 -3.11348 -0.00002 -0.00190 0.00234 0.00044 -3.11305 D49 0.03947 -0.00006 -0.00185 0.00168 -0.00018 0.03930 D50 -0.00798 -0.00001 -0.00062 0.00173 0.00111 -0.00687 D51 -3.13821 -0.00005 -0.00057 0.00107 0.00050 -3.13771 D52 3.11380 0.00001 0.00254 -0.00289 -0.00035 3.11345 D53 -0.03261 0.00006 -0.00067 0.00085 0.00018 -0.03242 D54 0.00696 0.00000 0.00133 -0.00232 -0.00099 0.00597 D55 -3.13944 0.00005 -0.00189 0.00142 -0.00046 -3.13990 D56 0.00414 0.00001 0.00035 -0.00038 -0.00003 0.00411 D57 -3.13616 -0.00002 0.00024 -0.00051 -0.00027 -3.13643 D58 3.13446 0.00005 0.00029 0.00029 0.00058 3.13504 D59 -0.00584 0.00002 0.00018 0.00016 0.00034 -0.00550 D60 0.00103 -0.00001 -0.00074 -0.00046 -0.00120 -0.00017 D61 -3.14089 -0.00004 0.00170 -0.00197 -0.00027 -3.14116 D62 3.14135 0.00002 -0.00063 -0.00033 -0.00096 3.14039 D63 -0.00056 -0.00001 0.00181 -0.00184 -0.00003 -0.00059 D64 -0.00206 -0.00000 0.00142 -0.00010 0.00131 -0.00075 D65 3.13928 -0.00003 0.00180 -0.00065 0.00115 3.14043 D66 3.13989 0.00003 -0.00125 0.00154 0.00030 3.14018 D67 -0.00196 0.00001 -0.00086 0.00100 0.00014 -0.00182 D68 -3.13211 -0.00000 0.00829 -0.00110 0.00719 -3.12492 D69 0.00914 -0.00004 0.01088 -0.00270 0.00818 0.01732 D70 -0.00204 0.00001 -0.00175 0.00154 -0.00021 -0.00226 D71 -3.13886 -0.00004 0.00144 -0.00218 -0.00074 -3.13960 D72 3.13980 0.00003 -0.00213 0.00208 -0.00005 3.13974 D73 0.00298 -0.00002 0.00106 -0.00164 -0.00058 0.00240 D74 3.13290 0.00003 -0.01029 0.00320 -0.00708 3.12581 D75 -1.07709 0.00004 -0.01038 0.00332 -0.00706 -1.08415 D76 1.05936 0.00005 -0.01058 0.00353 -0.00705 1.05231 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.174216 0.001800 NO RMS Displacement 0.041965 0.001200 NO Predicted change in Energy=-2.498836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134425 -0.079078 0.048057 2 6 0 0.079115 -0.224725 1.546423 3 6 0 1.106019 -0.063306 2.436619 4 6 0 0.876348 -0.239997 3.861063 5 6 0 1.855227 -0.081289 4.786781 6 6 0 3.181899 0.272634 4.392443 7 6 0 3.446557 0.446777 3.001724 8 6 0 2.466127 0.292197 2.073231 9 1 0 2.701747 0.448061 1.029981 10 1 0 4.450819 0.712427 2.700887 11 7 0 4.169219 0.445159 5.324612 12 8 0 5.353319 0.754043 4.960481 13 8 0 3.910598 0.295849 6.565654 14 1 0 1.650479 -0.220814 5.839250 15 1 0 -0.123811 -0.510489 4.183635 16 1 0 -0.897764 -0.465157 1.951816 17 6 0 1.043334 -1.087135 -0.665634 18 6 0 2.121549 -0.704744 -1.465938 19 6 0 2.902816 -1.646100 -2.123991 20 6 0 2.619707 -3.006383 -2.000913 21 6 0 1.542843 -3.409565 -1.208951 22 6 0 0.772639 -2.450547 -0.556719 23 1 0 -0.059151 -2.781326 0.056064 24 1 0 1.294676 -4.455282 -1.092455 25 8 0 3.442888 -3.859386 -2.684180 26 6 0 3.178773 -5.258302 -2.604505 27 1 0 3.931509 -5.739212 -3.224958 28 1 0 3.269008 -5.620760 -1.577101 29 1 0 2.183784 -5.496500 -2.989710 30 1 0 3.740284 -1.338070 -2.738835 31 1 0 2.365529 0.344800 -1.572515 32 1 0 -0.881696 -0.270248 -0.315412 33 8 0 0.471442 1.285026 -0.295891 34 1 0 0.316746 1.402647 -1.242244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506444 0.000000 3 C 2.578657 1.368589 0.000000 4 C 3.887848 2.448136 1.453620 0.000000 5 C 5.041495 3.697981 2.466759 1.356594 0.000000 6 C 5.318316 4.239630 2.871825 2.420893 1.428573 7 C 4.468881 3.729408 2.461229 2.795729 2.449002 8 C 3.110629 2.498512 1.452008 2.450913 2.806430 9 H 2.798784 2.756366 2.187801 3.438100 3.887204 10 H 5.127888 4.617665 3.443731 3.876850 3.423161 11 N 6.663064 5.608245 4.240547 3.668026 2.433304 12 O 7.215460 6.358538 5.007744 4.715942 3.600639 13 O 7.541825 6.335924 5.004357 4.099832 2.744298 14 H 5.988024 4.571385 3.449514 2.124352 1.081240 15 H 4.166030 2.660399 2.182778 1.085143 2.112958 16 H 2.199720 1.084639 2.100396 2.615988 3.970308 17 C 1.533509 2.562552 3.267435 4.608310 5.603546 18 C 2.575326 3.671005 4.083221 5.490306 6.289366 19 C 3.851926 4.844124 5.151007 6.473374 7.162740 20 C 4.352473 5.174536 5.535760 6.712299 7.430571 21 C 3.828296 4.458452 4.967740 6.016263 6.864678 22 C 2.529216 3.139820 3.843193 4.941061 5.944609 23 H 2.709184 2.962516 3.796353 4.670282 5.773624 24 H 4.668844 5.132142 5.637323 6.517742 7.349248 25 O 5.718546 6.513351 6.789238 7.907421 8.521146 26 C 6.567229 7.223226 7.529756 8.502242 9.120545 27 H 7.560925 8.247217 8.500162 9.475604 10.025518 28 H 6.570919 7.003500 7.188446 8.015676 8.554736 29 H 6.540364 7.266206 7.754110 8.733459 9.481892 30 H 4.728007 5.745184 5.945561 7.277812 7.859251 31 H 2.789938 3.908942 4.222093 5.664223 6.393951 32 H 1.095973 2.095629 3.401104 4.531510 5.792998 33 O 1.446603 2.413999 3.112442 4.446337 5.441988 34 H 1.973227 3.237510 4.038069 5.390285 6.396728 6 7 8 9 10 6 C 0.000000 7 C 1.426348 0.000000 8 C 2.427233 1.359131 0.000000 9 H 3.401098 2.107727 1.080823 0.000000 10 H 2.159847 1.081487 2.123569 2.433324 0.000000 11 N 1.368761 2.432704 3.673609 4.538429 2.652294 12 O 2.295537 2.750797 4.109184 4.751136 2.433518 13 O 2.292245 3.597181 4.718938 5.668171 3.924513 14 H 2.163790 3.423905 3.887334 4.968061 4.308383 15 H 3.403616 3.880825 3.435970 4.341443 4.961986 16 H 4.810888 4.561475 3.450230 3.826254 5.527671 17 C 5.657436 4.645201 3.380574 2.825292 5.116917 18 C 6.033261 4.800173 3.693013 2.809840 4.979588 19 C 6.798775 5.563160 4.643745 3.791237 5.589133 20 C 7.207150 6.134686 5.244317 4.596328 6.268128 21 C 6.900776 6.018745 5.032714 4.608379 6.382317 22 C 6.141210 5.311012 4.160190 3.826356 5.843407 23 H 6.215727 5.602460 4.460105 4.358900 6.288181 24 H 7.483242 6.739665 5.825154 5.525156 7.145340 25 O 8.198798 7.132500 6.389261 5.735711 7.135568 26 C 8.918999 8.003090 7.293635 6.782302 8.087947 27 H 9.732883 8.790519 8.160640 7.609150 8.775475 28 H 8.388989 7.603431 6.995184 6.629423 7.733505 29 H 9.422066 8.533137 7.695589 7.194721 8.721990 30 H 7.332209 6.018802 5.238055 4.297999 5.856617 31 H 6.020996 4.701350 3.647513 2.626156 4.769229 32 H 6.242710 5.500118 4.150889 3.894498 6.204790 33 O 5.509264 4.519761 3.252263 2.726299 5.014378 34 H 6.421505 5.359167 4.104304 3.429646 5.754584 11 12 13 14 15 11 N 0.000000 12 O 1.276751 0.000000 13 O 1.276465 2.206346 0.000000 14 H 2.655640 3.928563 2.429556 0.000000 15 H 4.543699 5.674636 4.754015 2.443989 0.000000 16 H 6.154571 7.043760 6.707233 4.654610 2.362641 17 C 6.928357 7.322506 7.900973 6.590346 5.020972 18 C 7.185179 7.339705 8.289051 7.336339 6.082520 19 C 7.839568 7.871176 8.960844 8.186147 7.087752 20 C 8.244843 8.371048 9.271311 8.376572 7.211450 21 C 8.027714 8.361654 8.932012 7.736721 6.345262 22 C 7.383219 7.854396 8.253344 6.830135 5.199846 23 H 7.486449 8.114616 8.222085 6.551664 4.711446 24 H 8.570651 8.958108 9.384185 8.130550 6.738740 25 O 9.121261 9.130954 10.151067 9.439321 8.432279 26 C 9.817400 9.904846 10.745975 9.950325 8.917827 27 H 10.554530 10.544446 11.501239 10.854294 9.933399 28 H 9.232518 9.366027 10.085750 9.315649 8.414996 29 H 10.410246 10.598150 11.306555 10.298923 9.035606 30 H 8.269405 8.139919 9.448397 8.899387 7.970992 31 H 7.129778 7.195444 8.283685 7.467629 6.329423 32 H 7.604829 8.231625 8.404500 6.655391 4.568756 33 O 6.780043 7.193338 7.738673 6.426324 4.862545 34 H 7.673456 8.016331 8.666259 7.386611 5.770124 16 17 18 19 20 16 H 0.000000 17 C 3.317493 0.000000 18 C 4.566694 1.396158 0.000000 19 C 5.696598 2.428357 1.389087 0.000000 20 C 5.869795 2.819829 2.414933 1.394872 0.000000 21 C 4.961506 2.436880 2.777950 2.407620 1.396208 22 C 3.608984 1.394284 2.386224 2.764259 2.409629 23 H 3.108341 2.146300 3.374039 3.848977 3.384979 24 H 5.476812 3.404374 3.858723 3.397305 2.163403 25 O 7.201007 4.185422 3.630677 2.346087 1.368245 26 C 7.768684 5.071287 4.811336 3.654456 2.397502 27 H 8.828166 6.044296 5.631694 4.361640 3.269169 28 H 7.509692 5.132070 5.049379 4.028784 2.726934 29 H 7.696039 5.113164 5.028586 4.011490 2.714485 30 H 6.653996 3.410963 2.154454 1.083637 2.140909 31 H 4.870936 2.149668 1.082787 2.134593 3.388003 32 H 2.275647 2.120307 3.245301 4.414346 4.752596 33 O 3.160704 2.467979 2.837437 4.224338 5.092970 34 H 3.894321 2.656958 2.783604 4.093909 5.031775 21 22 23 24 25 21 C 0.000000 22 C 1.392242 0.000000 23 H 2.135727 1.084801 0.000000 24 H 1.081056 2.139743 2.440097 0.000000 25 O 2.447205 3.693392 4.575525 2.739251 0.000000 26 C 2.835783 4.226866 4.868079 2.545773 1.425858 27 H 3.898367 5.283302 5.953114 3.626146 2.016169 28 H 2.829233 4.162125 4.669717 2.343332 2.087653 29 H 2.817305 4.145914 4.656143 2.339706 2.087782 30 H 3.385319 3.847876 4.932561 4.290522 2.539383 31 H 3.860603 3.373886 4.278319 4.941455 4.480143 32 H 4.065970 2.747499 2.668349 4.780679 6.098770 33 O 4.901099 3.756761 4.115899 5.853492 6.402999 34 H 4.966066 3.940163 4.396877 5.940885 6.288159 26 27 28 29 30 26 C 0.000000 27 H 1.087588 0.000000 28 H 1.093195 1.779992 0.000000 29 H 1.093217 1.780111 1.785669 0.000000 30 H 3.962519 4.432035 4.462416 4.447265 0.000000 31 H 5.755096 6.496004 6.033589 6.013507 2.466233 32 H 6.827008 7.844869 6.888263 6.622895 5.326905 33 O 7.448120 8.360109 7.560275 7.495190 4.851179 34 H 7.376666 8.246443 7.626023 7.357832 4.633782 31 32 33 34 31 H 0.000000 32 H 3.535967 0.000000 33 O 2.470093 2.061612 0.000000 34 H 2.329299 2.256958 0.966100 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940217 2.402915 0.043135 2 6 0 -0.314013 2.167315 -0.757348 3 6 0 -1.311696 1.267851 -0.495372 4 6 0 -2.463276 1.172471 -1.377288 5 6 0 -3.484759 0.307034 -1.158340 6 6 0 -3.471165 -0.566781 -0.028258 7 6 0 -2.353000 -0.506742 0.855240 8 6 0 -1.330690 0.362547 0.639702 9 1 0 -0.508104 0.389708 1.340269 10 1 0 -2.339638 -1.169070 1.710083 11 7 0 -4.505643 -1.432929 0.202283 12 8 0 -4.479618 -2.214851 1.211250 13 8 0 -5.503168 -1.464459 -0.593528 14 1 0 -4.326922 0.261275 -1.834910 15 1 0 -2.494273 1.825829 -2.243139 16 1 0 -0.434838 2.805566 -1.625955 17 6 0 1.899005 1.207849 0.107896 18 6 0 2.292644 0.613282 1.308228 19 6 0 3.189594 -0.447186 1.329435 20 6 0 3.724290 -0.941281 0.139628 21 6 0 3.347112 -0.357631 -1.071358 22 6 0 2.445968 0.703630 -1.071351 23 1 0 2.162311 1.144136 -2.021239 24 1 0 3.742884 -0.714835 -2.011810 25 8 0 4.598599 -1.987049 0.258150 26 6 0 5.186376 -2.511442 -0.930380 27 1 0 5.848844 -3.311117 -0.607107 28 1 0 4.426107 -2.918604 -1.602158 29 1 0 5.766898 -1.748384 -1.455604 30 1 0 3.484443 -0.904133 2.266735 31 1 0 1.886948 0.974653 2.244844 32 1 0 1.483391 3.205451 -0.468779 33 8 0 0.592124 2.884046 1.362228 34 1 0 1.398302 3.205538 1.786575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5422867 0.1558281 0.1371890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1430.9968776081 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.51D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001097 0.001777 -0.000875 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20467632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 865. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2147 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1187. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2411 1834. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -935.971288552 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625992 -0.001415325 -0.000324287 2 6 0.001020607 0.001033233 0.000016025 3 6 -0.000605041 -0.000326969 -0.000288914 4 6 -0.000362374 0.000017489 0.000246140 5 6 0.000275052 0.000122488 0.000488853 6 6 -0.000290745 -0.000026240 -0.000500705 7 6 0.000419697 0.000037932 0.000618229 8 6 0.000638421 0.000023329 -0.000414973 9 1 -0.000025812 0.000086669 0.000001230 10 1 -0.000168076 0.000046239 -0.000256455 11 7 0.000123576 -0.000361597 0.000000326 12 8 -0.000201775 0.000218694 -0.000103128 13 8 0.000150713 -0.000054774 0.000169471 14 1 -0.000319504 0.000002408 -0.000152745 15 1 0.000085302 0.000049447 0.000042310 16 1 -0.000061876 -0.000121461 -0.000075490 17 6 0.000217037 -0.000036366 -0.000202817 18 6 -0.000154413 0.000513981 0.000456682 19 6 0.000262376 -0.000097227 -0.000082965 20 6 0.000472737 -0.000263336 -0.000124112 21 6 -0.000137662 -0.000304481 0.000078068 22 6 -0.000271706 0.000376986 0.000185960 23 1 -0.000024972 -0.000158463 -0.000101123 24 1 0.000038576 0.000045153 -0.000071075 25 8 -0.000507692 0.000751385 0.000129333 26 6 -0.000005154 -0.000618037 0.000082554 27 1 -0.000030792 0.000003381 0.000067866 28 1 -0.000000701 0.000031020 -0.000049900 29 1 0.000083685 0.000046456 -0.000039650 30 1 -0.000059621 0.000077509 0.000029658 31 1 0.000017672 -0.000101493 -0.000153620 32 1 0.000109478 0.000051085 -0.000035680 33 8 0.000020296 0.000302991 0.000391494 34 1 -0.000081317 0.000047894 -0.000026562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415325 RMS 0.000323655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635226 RMS 0.000176366 Search for a local minimum. Step number 9 out of a maximum of 177 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 4 5 6 7 8 9 DE= 1.14D-05 DEPred=-2.50D-06 R=-4.57D+00 Trust test=-4.57D+00 RLast= 1.11D-01 DXMaxT set to 2.56D-01 ITU= -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00164 0.00451 0.00847 0.01381 0.01449 Eigenvalues --- 0.01489 0.01525 0.01646 0.01831 0.01855 Eigenvalues --- 0.01923 0.01972 0.01985 0.02123 0.02141 Eigenvalues --- 0.02160 0.02166 0.02183 0.02190 0.02196 Eigenvalues --- 0.02207 0.02215 0.02248 0.02278 0.02307 Eigenvalues --- 0.02703 0.05943 0.06294 0.08404 0.09943 Eigenvalues --- 0.10109 0.10693 0.15429 0.15989 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16019 0.16041 0.16117 0.16453 Eigenvalues --- 0.19813 0.20427 0.22002 0.22020 0.22655 Eigenvalues --- 0.22951 0.23686 0.23908 0.24220 0.24850 Eigenvalues --- 0.24958 0.25000 0.25210 0.25548 0.26063 Eigenvalues --- 0.29074 0.31163 0.33574 0.33904 0.34207 Eigenvalues --- 0.34565 0.34917 0.35109 0.35317 0.35323 Eigenvalues --- 0.35499 0.35556 0.35696 0.35796 0.35811 Eigenvalues --- 0.35924 0.36639 0.36965 0.37483 0.38662 Eigenvalues --- 0.42352 0.42431 0.42660 0.42962 0.45817 Eigenvalues --- 0.46537 0.46831 0.47259 0.47455 0.49040 Eigenvalues --- 0.49593 0.50643 0.52213 0.54099 0.71158 Eigenvalues --- 0.80345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-7.50944628D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36572 0.63428 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02416490 RMS(Int)= 0.00014585 Iteration 2 RMS(Cart)= 0.00022989 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84677 -0.00030 -0.00046 -0.00002 -0.00048 2.84629 R2 2.89791 -0.00033 -0.00124 -0.00075 -0.00199 2.89592 R3 2.07109 -0.00010 0.00013 -0.00051 -0.00037 2.07072 R4 2.73368 0.00023 0.00132 -0.00060 0.00072 2.73440 R5 2.58626 -0.00033 -0.00012 -0.00094 -0.00106 2.58520 R6 2.04967 0.00005 0.00019 0.00002 0.00021 2.04988 R7 2.74694 0.00035 0.00043 0.00065 0.00107 2.74802 R8 2.74390 0.00056 0.00032 0.00122 0.00153 2.74543 R9 2.56359 0.00009 -0.00017 0.00010 -0.00007 2.56352 R10 2.05062 -0.00008 -0.00000 -0.00021 -0.00021 2.05041 R11 2.69961 0.00017 0.00022 0.00028 0.00050 2.70011 R12 2.04325 -0.00009 -0.00000 -0.00018 -0.00018 2.04307 R13 2.69541 -0.00006 0.00008 -0.00002 0.00005 2.69546 R14 2.58658 0.00007 -0.00074 -0.00051 -0.00125 2.58534 R15 2.56839 0.00008 -0.00015 0.00013 -0.00002 2.56837 R16 2.04371 -0.00007 -0.00000 -0.00017 -0.00018 2.04354 R17 2.04246 0.00001 0.00009 -0.00006 0.00003 2.04249 R18 2.41271 -0.00011 0.00063 0.00002 0.00066 2.41337 R19 2.41217 0.00014 0.00071 0.00020 0.00091 2.41308 R20 2.63836 -0.00013 -0.00008 -0.00034 -0.00042 2.63794 R21 2.63482 -0.00002 -0.00016 -0.00007 -0.00023 2.63458 R22 2.62499 0.00019 0.00003 0.00041 0.00044 2.62543 R23 2.04617 -0.00008 -0.00005 -0.00011 -0.00016 2.04601 R24 2.63593 0.00019 0.00018 0.00037 0.00055 2.63647 R25 2.04778 -0.00004 0.00000 -0.00010 -0.00010 2.04768 R26 2.63845 0.00011 0.00011 0.00016 0.00027 2.63872 R27 2.58561 -0.00051 -0.00051 -0.00093 -0.00144 2.58417 R28 2.63096 0.00008 0.00003 0.00009 0.00011 2.63107 R29 2.04290 -0.00006 0.00003 -0.00012 -0.00009 2.04281 R30 2.04998 0.00001 -0.00004 0.00010 0.00006 2.05004 R31 2.69448 0.00052 0.00069 0.00075 0.00144 2.69592 R32 2.05524 -0.00006 -0.00005 -0.00017 -0.00022 2.05503 R33 2.06584 -0.00006 -0.00012 -0.00012 -0.00024 2.06560 R34 2.06588 -0.00007 -0.00007 -0.00016 -0.00022 2.06566 R35 1.82566 0.00004 0.00005 0.00013 0.00018 1.82585 A1 2.00546 -0.00011 0.00231 -0.00364 -0.00134 2.00413 A2 1.85350 0.00031 -0.00011 0.00292 0.00282 1.85633 A3 1.91369 -0.00064 -0.00227 -0.00187 -0.00415 1.90954 A4 1.85512 0.00000 0.00040 0.00123 0.00164 1.85676 A5 1.95102 0.00048 0.00017 0.00039 0.00054 1.95156 A6 1.87720 -0.00003 -0.00059 0.00161 0.00103 1.87822 A7 2.22434 0.00046 0.00254 0.00008 0.00260 2.22695 A8 2.01114 -0.00033 -0.00182 -0.00016 -0.00199 2.00915 A9 2.04747 -0.00013 -0.00081 0.00038 -0.00045 2.04702 A10 2.09960 -0.00019 -0.00092 -0.00002 -0.00094 2.09867 A11 2.17601 0.00015 0.00134 -0.00058 0.00077 2.17678 A12 2.00755 0.00004 -0.00043 0.00060 0.00017 2.00772 A13 2.14178 -0.00001 0.00033 -0.00015 0.00017 2.14195 A14 2.05694 0.00007 -0.00030 0.00048 0.00018 2.05712 A15 2.08447 -0.00006 -0.00003 -0.00033 -0.00036 2.08411 A16 2.10682 -0.00015 0.00004 -0.00066 -0.00063 2.10619 A17 2.10888 -0.00027 -0.00026 -0.00144 -0.00170 2.10718 A18 2.06749 0.00042 0.00022 0.00210 0.00233 2.06981 A19 2.06202 0.00028 -0.00035 0.00115 0.00079 2.06281 A20 2.10960 0.00020 0.00043 0.00021 0.00065 2.11025 A21 2.11156 -0.00047 -0.00008 -0.00137 -0.00145 2.11011 A22 2.11572 0.00002 0.00041 -0.00020 0.00020 2.11592 A23 2.06407 0.00029 0.00006 0.00155 0.00161 2.06567 A24 2.10338 -0.00031 -0.00046 -0.00133 -0.00179 2.10159 A25 2.13245 -0.00017 0.00002 -0.00069 -0.00068 2.13177 A26 2.07268 0.00008 0.00035 -0.00004 0.00031 2.07299 A27 2.07801 0.00009 -0.00037 0.00071 0.00035 2.07836 A28 2.10046 -0.00039 -0.00028 -0.00149 -0.00178 2.09868 A29 2.09583 0.00040 0.00025 0.00038 0.00062 2.09645 A30 2.08689 -0.00001 0.00003 0.00113 0.00114 2.08804 A31 2.14654 -0.00003 -0.00003 0.00036 0.00033 2.14687 A32 2.08446 -0.00026 -0.00017 -0.00135 -0.00153 2.08294 A33 2.05165 0.00029 0.00019 0.00115 0.00133 2.05298 A34 2.11799 -0.00018 -0.00012 -0.00080 -0.00091 2.11708 A35 2.08968 0.00022 -0.00009 0.00100 0.00090 2.09059 A36 2.07546 -0.00004 0.00020 -0.00018 0.00002 2.07549 A37 2.10009 -0.00002 0.00010 -0.00012 -0.00002 2.10007 A38 2.10693 -0.00008 -0.00010 -0.00046 -0.00056 2.10638 A39 2.07616 0.00011 0.00000 0.00057 0.00058 2.07674 A40 2.08082 0.00008 -0.00019 0.00055 0.00036 2.08118 A41 2.02840 0.00004 0.00021 0.00019 0.00039 2.02879 A42 2.17397 -0.00012 -0.00002 -0.00073 -0.00075 2.17321 A43 2.08690 -0.00009 0.00011 -0.00042 -0.00031 2.08659 A44 2.11473 -0.00002 -0.00014 -0.00015 -0.00029 2.11444 A45 2.08155 0.00011 0.00003 0.00057 0.00060 2.08215 A46 2.12890 -0.00007 -0.00009 -0.00036 -0.00045 2.12845 A47 2.08422 0.00021 0.00016 0.00116 0.00132 2.08553 A48 2.07006 -0.00014 -0.00006 -0.00079 -0.00086 2.06920 A49 2.06270 0.00020 -0.00003 0.00011 0.00008 2.06278 A50 1.84808 0.00004 -0.00021 -0.00003 -0.00024 1.84784 A51 1.94177 -0.00001 -0.00034 0.00010 -0.00024 1.94152 A52 1.94193 -0.00006 -0.00028 -0.00036 -0.00064 1.94129 A53 1.90966 -0.00002 0.00025 -0.00005 0.00020 1.90986 A54 1.90982 -0.00001 0.00025 0.00001 0.00026 1.91008 A55 1.91138 0.00005 0.00034 0.00032 0.00065 1.91203 A56 1.88641 0.00004 0.00028 0.00036 0.00064 1.88705 D1 1.10952 -0.00019 -0.02564 0.01116 -0.01447 1.09505 D2 -2.05583 -0.00002 -0.03001 0.02679 -0.00322 -2.05906 D3 -3.12834 -0.00003 -0.02390 0.01259 -0.01130 -3.13964 D4 -0.01051 0.00013 -0.02827 0.02822 -0.00005 -0.01056 D5 -1.10505 -0.00021 -0.02577 0.01512 -0.01065 -1.11570 D6 2.01278 -0.00005 -0.03014 0.03074 0.00060 2.01338 D7 -2.11779 0.00045 -0.00136 0.03605 0.03469 -2.08310 D8 1.05986 0.00038 -0.00093 0.03067 0.02974 1.08959 D9 2.12099 0.00012 -0.00282 0.03366 0.03085 2.15183 D10 -0.98455 0.00005 -0.00239 0.02828 0.02590 -0.95866 D11 0.07758 -0.00011 -0.00244 0.03079 0.02834 0.10592 D12 -3.02796 -0.00017 -0.00201 0.02540 0.02339 -3.00457 D13 -2.93288 -0.00005 0.00896 -0.00625 0.00271 -2.93016 D14 1.10539 0.00023 0.00758 -0.00022 0.00736 1.11275 D15 -0.92466 -0.00003 0.00735 -0.00289 0.00446 -0.92020 D16 3.13912 0.00011 -0.00219 0.01249 0.01030 -3.13377 D17 0.00414 0.00008 -0.00143 0.01156 0.01013 0.01428 D18 0.02171 -0.00006 0.00227 -0.00341 -0.00114 0.02057 D19 -3.11326 -0.00009 0.00303 -0.00434 -0.00131 -3.11457 D20 -3.13180 -0.00012 -0.00074 -0.00777 -0.00851 -3.14031 D21 0.01039 -0.00006 -0.00052 -0.00405 -0.00457 0.00582 D22 0.00379 -0.00010 -0.00143 -0.00693 -0.00836 -0.00457 D23 -3.13721 -0.00004 -0.00121 -0.00321 -0.00442 3.14156 D24 3.13512 0.00008 -0.00024 0.00499 0.00475 3.13987 D25 0.00431 0.00010 -0.00033 0.00696 0.00663 0.01094 D26 -0.00017 0.00006 0.00049 0.00410 0.00459 0.00442 D27 -3.13098 0.00008 0.00041 0.00607 0.00648 -3.12450 D28 -0.00099 0.00004 0.00081 0.00344 0.00426 0.00327 D29 -3.14110 0.00004 0.00024 0.00273 0.00297 -3.13813 D30 3.14001 -0.00002 0.00059 -0.00034 0.00026 3.14026 D31 -0.00010 -0.00002 0.00001 -0.00105 -0.00103 -0.00113 D32 -0.00533 0.00007 0.00076 0.00309 0.00384 -0.00149 D33 3.13143 0.00006 0.00099 0.00218 0.00317 3.13460 D34 3.13481 0.00007 0.00132 0.00378 0.00510 3.13991 D35 -0.01161 0.00006 0.00155 0.00287 0.00442 -0.00718 D36 0.00892 -0.00012 -0.00168 -0.00586 -0.00754 0.00139 D37 -3.13910 -0.00007 -0.00125 -0.00368 -0.00493 3.13915 D38 -3.12784 -0.00011 -0.00191 -0.00496 -0.00687 -3.13471 D39 0.00732 -0.00006 -0.00148 -0.00278 -0.00426 0.00306 D40 3.13464 0.00027 0.00362 0.01631 0.01993 -3.12861 D41 -0.00526 0.00009 0.00301 0.00817 0.01119 0.00593 D42 -0.01192 0.00026 0.00386 0.01539 0.01925 0.00733 D43 3.13137 0.00008 0.00325 0.00725 0.01050 -3.14131 D44 -0.00618 0.00005 0.00103 0.00212 0.00315 -0.00303 D45 3.12459 0.00003 0.00112 0.00014 0.00126 3.12585 D46 -3.14120 0.00000 0.00059 -0.00012 0.00047 -3.14072 D47 -0.01043 -0.00002 0.00068 -0.00210 -0.00142 -0.01184 D48 -3.11305 -0.00009 -0.00028 -0.00531 -0.00559 -3.11863 D49 0.03930 -0.00010 0.00011 -0.00738 -0.00727 0.03203 D50 -0.00687 -0.00003 -0.00071 -0.00007 -0.00077 -0.00764 D51 -3.13771 -0.00005 -0.00032 -0.00214 -0.00246 -3.14017 D52 3.11345 0.00007 0.00022 0.00490 0.00512 3.11857 D53 -0.03242 0.00010 -0.00012 0.00600 0.00588 -0.02654 D54 0.00597 0.00002 0.00063 -0.00018 0.00045 0.00642 D55 -3.13990 0.00004 0.00029 0.00092 0.00121 -3.13869 D56 0.00411 0.00002 0.00002 0.00030 0.00032 0.00443 D57 -3.13643 -0.00000 0.00017 -0.00086 -0.00069 -3.13712 D58 3.13504 0.00003 -0.00037 0.00236 0.00199 3.13703 D59 -0.00550 0.00001 -0.00021 0.00120 0.00098 -0.00452 D60 -0.00017 0.00001 0.00076 -0.00028 0.00048 0.00031 D61 -3.14116 -0.00003 0.00017 -0.00067 -0.00050 3.14153 D62 3.14039 0.00003 0.00061 0.00086 0.00147 -3.14133 D63 -0.00059 -0.00000 0.00002 0.00047 0.00049 -0.00010 D64 -0.00075 -0.00003 -0.00083 0.00004 -0.00079 -0.00154 D65 3.14043 -0.00004 -0.00073 -0.00078 -0.00151 3.13893 D66 3.14018 0.00001 -0.00019 0.00046 0.00027 3.14045 D67 -0.00182 0.00000 -0.00009 -0.00036 -0.00044 -0.00226 D68 -3.12492 -0.00004 -0.00456 0.00099 -0.00357 -3.12849 D69 0.01732 -0.00008 -0.00519 0.00058 -0.00460 0.01272 D70 -0.00226 0.00001 0.00013 0.00020 0.00033 -0.00192 D71 -3.13960 -0.00001 0.00047 -0.00089 -0.00043 -3.14003 D72 3.13974 0.00003 0.00003 0.00100 0.00103 3.14077 D73 0.00240 -0.00000 0.00037 -0.00010 0.00027 0.00267 D74 3.12581 0.00006 0.00449 0.00104 0.00553 3.13134 D75 -1.08415 0.00005 0.00448 0.00102 0.00549 -1.07866 D76 1.05231 0.00008 0.00447 0.00124 0.00571 1.05802 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.104644 0.001800 NO RMS Displacement 0.024134 0.001200 NO Predicted change in Energy=-3.783451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119298 -0.081336 0.045117 2 6 0 0.072424 -0.216857 1.544464 3 6 0 1.102998 -0.055928 2.429634 4 6 0 0.878984 -0.235750 3.855167 5 6 0 1.863379 -0.087325 4.776679 6 6 0 3.189503 0.263363 4.376690 7 6 0 3.446745 0.450030 2.986176 8 6 0 2.462053 0.301716 2.061192 9 1 0 2.692193 0.465856 1.017974 10 1 0 4.448953 0.717743 2.680695 11 7 0 4.183976 0.422227 5.302695 12 8 0 5.361505 0.749683 4.932319 13 8 0 3.937120 0.251105 6.543814 14 1 0 1.661531 -0.231932 5.828923 15 1 0 -0.120490 -0.503648 4.181626 16 1 0 -0.901905 -0.460191 1.954533 17 6 0 1.033783 -1.086295 -0.663537 18 6 0 2.129510 -0.702297 -1.438501 19 6 0 2.919489 -1.642860 -2.087717 20 6 0 2.626939 -3.002817 -1.980902 21 6 0 1.531633 -3.406821 -1.214820 22 6 0 0.753226 -2.448783 -0.570812 23 1 0 -0.092982 -2.780723 0.021310 24 1 0 1.275538 -4.452110 -1.113028 25 8 0 3.458534 -3.854830 -2.653610 26 6 0 3.187811 -5.253905 -2.586192 27 1 0 3.953172 -5.734445 -3.191090 28 1 0 3.253021 -5.620812 -1.558609 29 1 0 2.201327 -5.486326 -2.995699 30 1 0 3.770261 -1.333932 -2.683459 31 1 0 2.379803 0.346787 -1.533477 32 1 0 -0.896375 -0.280511 -0.314691 33 8 0 0.447736 1.283889 -0.304244 34 1 0 0.286309 1.399236 -1.249850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506189 0.000000 3 C 2.579580 1.368031 0.000000 4 C 3.888117 2.447498 1.454188 0.000000 5 C 5.042770 3.697501 2.467344 1.356557 0.000000 6 C 5.320479 4.238903 2.871668 2.420660 1.428838 7 C 4.472592 3.729519 2.461479 2.796217 2.449836 8 C 3.114448 2.499250 1.452820 2.452207 2.807781 9 H 2.804578 2.757984 2.188740 3.439424 3.888548 10 H 5.131346 4.617197 3.443401 3.877268 3.424395 11 N 6.664632 5.606924 4.239757 3.667594 2.433415 12 O 7.214990 6.355009 5.004730 4.714269 3.600235 13 O 7.544491 6.336274 5.005296 4.100981 2.745488 14 H 5.987786 4.569692 3.449363 2.123231 1.081144 15 H 4.164920 2.659716 2.183313 1.085032 2.112617 16 H 2.198240 1.084751 2.099711 2.614259 3.968669 17 C 1.532454 2.560352 3.261005 4.600660 5.593042 18 C 2.574425 3.655863 4.053885 5.459341 6.251198 19 C 3.850767 4.830321 5.120982 6.439060 7.117232 20 C 4.350640 5.168688 5.519002 6.691167 7.399191 21 C 3.826353 4.463049 4.969332 6.015514 6.857636 22 C 2.527061 3.149504 3.853669 4.950012 5.950174 23 H 2.707825 2.986765 3.828172 4.703197 5.804763 24 H 4.667103 5.142676 5.648596 6.528239 7.354288 25 O 5.716019 6.505721 6.769015 7.881370 8.482205 26 C 6.564680 7.220790 7.518239 8.485497 9.091729 27 H 7.558390 8.241933 8.483017 9.451773 9.987118 28 H 6.563379 6.996284 7.176114 7.996494 8.525635 29 H 6.541813 7.274105 7.754340 8.732211 9.469598 30 H 4.726907 5.726883 5.906886 7.233195 7.800249 31 H 2.790185 3.887855 4.183140 5.623993 6.346118 32 H 1.095775 2.097398 3.402829 4.532286 5.794446 33 O 1.446984 2.410565 3.114253 4.449268 5.449776 34 H 1.974063 3.235073 4.040184 5.393111 6.404379 6 7 8 9 10 6 C 0.000000 7 C 1.426375 0.000000 8 C 2.427382 1.359121 0.000000 9 H 3.401366 2.107941 1.080838 0.000000 10 H 2.160804 1.081393 2.122413 2.431932 0.000000 11 N 1.368101 2.431161 3.672450 4.537197 2.651873 12 O 2.294085 2.746557 4.104981 4.746355 2.429729 13 O 2.292490 3.596780 4.719352 5.668410 3.924718 14 H 2.165409 3.425386 3.888626 4.969346 4.310794 15 H 3.403294 3.881207 3.437205 4.342789 4.962298 16 H 4.809366 4.561090 3.450810 3.827825 5.526891 17 C 5.645582 4.637142 3.375008 2.826124 5.108995 18 C 5.989368 4.758228 3.656019 2.777672 4.936001 19 C 6.745010 5.513853 4.604788 3.760807 5.536196 20 C 7.169616 6.104596 5.223567 4.585762 6.236409 21 C 6.890847 6.015922 5.034996 4.618430 6.379485 22 C 6.145645 5.320744 4.172861 3.844340 5.852997 23 H 6.245839 5.635411 4.493412 4.392131 6.319871 24 H 7.485717 6.748969 5.838009 5.543868 7.154739 25 O 8.152116 7.095008 6.363898 5.721550 7.095362 26 C 8.883804 7.978295 7.279411 6.778740 8.061709 27 H 9.686495 8.755730 8.139112 7.599343 8.738100 28 H 8.357950 7.586021 6.986052 6.633312 7.718759 29 H 9.401464 8.519050 7.690354 7.195762 8.704237 30 H 7.261841 5.952474 5.186373 4.254653 5.783091 31 H 5.965957 4.645028 3.595893 2.573260 4.709377 32 H 6.244938 5.503825 4.154857 3.900112 6.208170 33 O 5.519955 4.529486 3.258439 2.730389 5.023955 34 H 6.432472 5.369661 4.111133 3.435477 5.765520 11 12 13 14 15 11 N 0.000000 12 O 1.277098 0.000000 13 O 1.276948 2.207797 0.000000 14 H 2.658490 3.931574 2.433659 0.000000 15 H 4.543399 5.673328 4.755395 2.441929 0.000000 16 H 6.152645 7.039980 6.706982 4.651259 2.360602 17 C 6.913413 7.308461 7.884410 6.578453 5.014721 18 C 7.136464 7.289814 8.239768 7.297651 6.057045 19 C 7.776999 7.808241 8.895280 8.139188 7.060024 20 C 8.197932 8.327769 9.218209 8.342853 7.195205 21 C 8.010902 8.350555 8.908602 7.727297 6.346618 22 C 7.383145 7.858172 8.248907 6.833451 5.208896 23 H 7.512941 8.144520 8.244802 6.580504 4.742790 24 H 8.566194 8.961027 9.371845 8.133240 6.750749 25 O 9.062134 9.075745 10.083667 9.397233 8.411913 26 C 9.769614 9.863875 10.687544 9.917858 8.905794 27 H 10.492962 10.488903 11.427835 10.811564 9.915286 28 H 9.190348 9.336009 10.029788 9.281622 8.397395 29 H 10.378114 10.570147 11.266472 10.284649 9.040570 30 H 8.187424 8.054414 9.363907 8.838654 7.934526 31 H 7.070642 7.131577 8.226604 7.419958 6.295801 32 H 7.606499 8.231250 8.407400 6.655016 4.568222 33 O 6.792623 7.200840 7.754892 6.433254 4.862222 34 H 7.686495 8.024883 8.682616 7.393307 5.769523 16 17 18 19 20 16 H 0.000000 17 C 3.315597 0.000000 18 C 4.556399 1.395938 0.000000 19 C 5.686963 2.427744 1.389319 0.000000 20 C 5.865607 2.818982 2.415374 1.395162 0.000000 21 C 4.964830 2.436516 2.778838 2.408246 1.396351 22 C 3.615429 1.394160 2.386892 2.764635 2.409587 23 H 3.126752 2.147021 3.374963 3.849377 3.384694 24 H 5.485126 3.404291 3.859573 3.397716 2.163317 25 O 7.195275 4.183849 3.630600 2.345978 1.367483 26 C 7.766831 5.070051 4.811895 3.655149 2.397571 27 H 8.824226 6.042901 5.632036 4.361994 3.268828 28 H 7.499173 5.127184 5.046632 4.026822 2.724740 29 H 7.706937 5.114920 5.031596 4.014027 2.716390 30 H 6.641049 3.410238 2.154286 1.083586 2.141483 31 H 4.856649 2.149952 1.082703 2.134746 3.388380 32 H 2.276333 2.120492 3.255277 4.422718 4.754046 33 O 3.156806 2.467856 2.838985 4.225659 5.092736 34 H 3.890681 2.660892 2.801681 4.109745 5.038954 21 22 23 24 25 21 C 0.000000 22 C 1.392301 0.000000 23 H 2.135273 1.084832 0.000000 24 H 1.081006 2.140124 2.439898 0.000000 25 O 2.446176 3.692385 4.574076 2.737811 0.000000 26 C 2.834661 4.225834 4.866138 2.543595 1.426621 27 H 3.897092 5.282148 5.951080 3.623872 2.016558 28 H 2.825442 4.157702 4.664546 2.339839 2.088051 29 H 2.818574 4.147739 4.656875 2.339046 2.087912 30 H 3.386034 3.848203 4.932912 4.291029 2.540274 31 H 3.861413 3.374565 4.279410 4.942226 4.480172 32 H 4.059466 2.736454 2.647526 4.770407 6.100125 33 O 4.899668 3.754626 4.113324 5.851587 6.402410 34 H 4.964901 3.935270 4.385404 5.935953 6.295932 26 27 28 29 30 26 C 0.000000 27 H 1.087473 0.000000 28 H 1.093069 1.779921 0.000000 29 H 1.093100 1.780085 1.785883 0.000000 30 H 3.964202 4.433471 4.462081 4.449879 0.000000 31 H 5.755765 6.496503 6.031201 6.016241 2.465897 32 H 6.824583 7.844563 6.876309 6.624505 5.338375 33 O 7.447016 8.359364 7.557642 7.493652 4.853125 34 H 7.380298 8.252496 7.627436 7.357054 4.654391 31 32 33 34 31 H 0.000000 32 H 3.551378 0.000000 33 O 2.474279 2.062545 0.000000 34 H 2.360256 2.257170 0.966196 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948738 2.414833 0.041761 2 6 0 -0.311436 2.181973 -0.749657 3 6 0 -1.307258 1.281381 -0.487394 4 6 0 -2.458183 1.184078 -1.370891 5 6 0 -3.474290 0.310867 -1.158109 6 6 0 -3.457614 -0.566170 -0.030232 7 6 0 -2.345268 -0.497904 0.860033 8 6 0 -1.326097 0.376081 0.648724 9 1 0 -0.507372 0.408716 1.353590 10 1 0 -2.331035 -1.158882 1.715788 11 7 0 -4.483722 -1.442977 0.193403 12 8 0 -4.462607 -2.211271 1.213334 13 8 0 -5.472194 -1.491774 -0.613529 14 1 0 -4.313563 0.263490 -1.837997 15 1 0 -2.491273 1.839847 -2.234700 16 1 0 -0.432890 2.818279 -1.619743 17 6 0 1.898245 1.213800 0.107869 18 6 0 2.263425 0.598218 1.306345 19 6 0 3.148681 -0.472336 1.327416 20 6 0 3.699464 -0.954438 0.139690 21 6 0 3.350991 -0.348517 -1.069121 22 6 0 2.460984 0.722179 -1.069125 23 1 0 2.200349 1.179864 -2.017521 24 1 0 3.761174 -0.695455 -2.007182 25 8 0 4.560407 -2.010353 0.257300 26 6 0 5.160485 -2.526045 -0.929803 27 1 0 5.805121 -3.340437 -0.607609 28 1 0 4.405493 -2.911263 -1.620017 29 1 0 5.761149 -1.763845 -1.432916 30 1 0 3.422140 -0.945449 2.263121 31 1 0 1.846314 0.951109 2.241080 32 1 0 1.494608 3.212348 -0.474687 33 8 0 0.605357 2.902070 1.360265 34 1 0 1.412921 3.225154 1.780968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371919 0.1572408 0.1379327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1431.9419421155 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.52D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000884 0.000467 0.000596 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20624652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1449 51. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2465 937. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -935.971329000 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093945 -0.000421849 0.000003137 2 6 0.000230976 0.000209430 -0.000049444 3 6 -0.000095501 -0.000145001 0.000011784 4 6 -0.000125532 -0.000062148 -0.000063764 5 6 0.000262711 -0.000041135 0.000143365 6 6 -0.000416922 -0.000217486 -0.000435451 7 6 0.000117947 -0.000119993 0.000225840 8 6 0.000097305 0.000090654 -0.000116505 9 1 -0.000039149 0.000032282 0.000144986 10 1 -0.000090158 0.000042042 -0.000053463 11 7 0.000024220 0.000974748 0.000218483 12 8 -0.000079993 -0.000471409 0.000376033 13 8 0.000439383 -0.000178025 -0.000214452 14 1 -0.000088029 0.000016877 -0.000052160 15 1 -0.000007386 0.000094030 0.000009922 16 1 -0.000028109 -0.000056361 0.000027211 17 6 -0.000008471 0.000005047 -0.000175662 18 6 0.000056047 0.000038834 0.000162346 19 6 0.000037040 -0.000081887 -0.000014175 20 6 0.000187583 0.000005480 0.000060269 21 6 -0.000073567 -0.000084692 0.000060262 22 6 -0.000084949 0.000110844 -0.000028141 23 1 -0.000052374 -0.000028595 -0.000062201 24 1 0.000007926 0.000054790 -0.000024308 25 8 -0.000170310 0.000124435 -0.000080942 26 6 0.000074192 -0.000167382 0.000007785 27 1 0.000001388 -0.000012034 0.000022739 28 1 -0.000005154 0.000016641 -0.000016668 29 1 0.000035181 -0.000003566 -0.000025716 30 1 -0.000012790 0.000008244 0.000005600 31 1 -0.000079230 -0.000038482 -0.000082936 32 1 0.000063849 0.000025368 0.000111450 33 8 -0.000101231 0.000306611 -0.000028324 34 1 0.000017050 -0.000026310 -0.000066901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974748 RMS 0.000172640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593617 RMS 0.000130203 Search for a local minimum. Step number 10 out of a maximum of 177 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 4 5 6 7 8 9 10 DE= -4.04D-05 DEPred=-3.78D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 4.3085D-01 2.6459D-01 Trust test= 1.07D+00 RLast= 8.82D-02 DXMaxT set to 2.65D-01 ITU= 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00097 0.00430 0.00856 0.01329 0.01443 Eigenvalues --- 0.01505 0.01527 0.01712 0.01833 0.01863 Eigenvalues --- 0.01929 0.01974 0.01985 0.02119 0.02143 Eigenvalues --- 0.02165 0.02182 0.02184 0.02190 0.02200 Eigenvalues --- 0.02211 0.02223 0.02269 0.02283 0.02307 Eigenvalues --- 0.02831 0.05977 0.06251 0.08451 0.10108 Eigenvalues --- 0.10696 0.10992 0.15527 0.15869 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16051 0.16090 0.16205 Eigenvalues --- 0.20023 0.20486 0.21995 0.22028 0.22732 Eigenvalues --- 0.22939 0.23366 0.23971 0.24501 0.24922 Eigenvalues --- 0.24950 0.25058 0.25375 0.25515 0.26670 Eigenvalues --- 0.29157 0.32600 0.33683 0.33871 0.34202 Eigenvalues --- 0.34504 0.34929 0.35296 0.35321 0.35496 Eigenvalues --- 0.35552 0.35669 0.35726 0.35800 0.35814 Eigenvalues --- 0.36006 0.37067 0.37179 0.38012 0.39584 Eigenvalues --- 0.42362 0.42493 0.42629 0.42964 0.45922 Eigenvalues --- 0.46785 0.46877 0.47151 0.47507 0.49050 Eigenvalues --- 0.49636 0.50758 0.52120 0.54097 0.71010 Eigenvalues --- 0.80350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.41546808D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96970 0.90298 -2.00000 1.07701 -0.48995 RFO-DIIS coefs: 0.54026 Iteration 1 RMS(Cart)= 0.05599399 RMS(Int)= 0.00073149 Iteration 2 RMS(Cart)= 0.00141199 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84629 0.00016 -0.00126 0.00012 -0.00114 2.84514 R2 2.89592 0.00007 -0.00217 0.00110 -0.00108 2.89484 R3 2.07072 -0.00010 -0.00031 0.00015 -0.00016 2.07056 R4 2.73440 0.00027 0.00371 0.00008 0.00379 2.73820 R5 2.58520 0.00013 -0.00026 0.00140 0.00114 2.58634 R6 2.04988 0.00005 0.00039 -0.00004 0.00035 2.05024 R7 2.74802 0.00005 0.00072 -0.00025 0.00048 2.74850 R8 2.74543 0.00008 0.00033 0.00014 0.00047 2.74590 R9 2.56352 0.00016 0.00010 0.00051 0.00060 2.56413 R10 2.05041 -0.00001 -0.00019 0.00006 -0.00013 2.05028 R11 2.70011 -0.00004 0.00002 -0.00074 -0.00072 2.69940 R12 2.04307 -0.00004 -0.00020 0.00003 -0.00016 2.04290 R13 2.69546 -0.00007 -0.00020 -0.00084 -0.00103 2.69442 R14 2.58534 0.00057 -0.00017 0.00230 0.00213 2.58747 R15 2.56837 0.00010 0.00027 0.00031 0.00058 2.56895 R16 2.04354 -0.00006 -0.00018 0.00001 -0.00017 2.04336 R17 2.04249 -0.00014 0.00004 -0.00054 -0.00050 2.04199 R18 2.41337 -0.00031 -0.00009 -0.00150 -0.00159 2.41178 R19 2.41308 -0.00027 -0.00007 -0.00130 -0.00137 2.41171 R20 2.63794 -0.00005 -0.00016 0.00005 -0.00011 2.63783 R21 2.63458 0.00001 -0.00016 0.00007 -0.00009 2.63449 R22 2.62543 0.00005 0.00008 -0.00003 0.00005 2.62548 R23 2.04601 -0.00005 -0.00012 -0.00007 -0.00020 2.04581 R24 2.63647 -0.00003 0.00025 -0.00026 -0.00001 2.63646 R25 2.04768 -0.00001 -0.00007 -0.00000 -0.00007 2.04761 R26 2.63872 0.00010 0.00017 -0.00006 0.00011 2.63884 R27 2.58417 0.00003 -0.00081 0.00069 -0.00013 2.58404 R28 2.63107 0.00009 0.00026 0.00005 0.00031 2.63137 R29 2.04281 -0.00006 -0.00016 -0.00001 -0.00017 2.04263 R30 2.05004 0.00001 0.00000 -0.00002 -0.00001 2.05002 R31 2.69592 0.00013 0.00081 -0.00063 0.00018 2.69610 R32 2.05503 -0.00001 -0.00016 0.00012 -0.00004 2.05499 R33 2.06560 -0.00002 -0.00020 0.00015 -0.00005 2.06555 R34 2.06566 -0.00002 -0.00021 0.00014 -0.00007 2.06559 R35 1.82585 0.00006 0.00032 -0.00010 0.00022 1.82607 A1 2.00413 0.00022 0.00606 0.00128 0.00735 2.01148 A2 1.85633 -0.00008 0.00039 -0.00049 -0.00006 1.85626 A3 1.90954 -0.00009 -0.00510 0.00120 -0.00389 1.90564 A4 1.85676 -0.00005 0.00048 -0.00104 -0.00054 1.85621 A5 1.95156 0.00001 -0.00032 0.00060 0.00025 1.95181 A6 1.87822 -0.00003 -0.00180 -0.00194 -0.00373 1.87449 A7 2.22695 0.00059 0.00359 0.00314 0.00679 2.23374 A8 2.00915 -0.00028 -0.00174 -0.00173 -0.00340 2.00575 A9 2.04702 -0.00031 -0.00220 -0.00141 -0.00354 2.04349 A10 2.09867 -0.00018 -0.00146 -0.00111 -0.00257 2.09610 A11 2.17678 0.00030 0.00176 0.00173 0.00349 2.18027 A12 2.00772 -0.00011 -0.00030 -0.00062 -0.00093 2.00679 A13 2.14195 0.00006 0.00025 0.00043 0.00069 2.14264 A14 2.05712 -0.00002 -0.00010 -0.00003 -0.00013 2.05699 A15 2.08411 -0.00004 -0.00016 -0.00040 -0.00055 2.08356 A16 2.10619 0.00000 -0.00033 -0.00018 -0.00051 2.10568 A17 2.10718 -0.00010 -0.00084 -0.00002 -0.00086 2.10632 A18 2.06981 0.00009 0.00117 0.00020 0.00138 2.07119 A19 2.06281 -0.00003 0.00039 0.00010 0.00050 2.06331 A20 2.11025 0.00005 -0.00028 0.00064 0.00035 2.11060 A21 2.11011 -0.00002 -0.00011 -0.00074 -0.00085 2.10926 A22 2.11592 0.00007 -0.00004 0.00016 0.00012 2.11603 A23 2.06567 0.00005 0.00123 -0.00006 0.00118 2.06685 A24 2.10159 -0.00011 -0.00120 -0.00011 -0.00130 2.10028 A25 2.13177 0.00002 0.00003 0.00011 0.00014 2.13191 A26 2.07299 -0.00001 0.00066 0.00030 0.00097 2.07395 A27 2.07836 -0.00001 -0.00069 -0.00040 -0.00109 2.07727 A28 2.09868 0.00029 0.00041 -0.00074 -0.00033 2.09835 A29 2.09645 0.00026 0.00010 0.00085 0.00095 2.09740 A30 2.08804 -0.00054 -0.00051 -0.00010 -0.00060 2.08743 A31 2.14687 0.00002 -0.00087 -0.00014 -0.00101 2.14586 A32 2.08294 -0.00000 0.00032 0.00040 0.00072 2.08365 A33 2.05298 -0.00001 0.00050 -0.00028 0.00022 2.05320 A34 2.11708 0.00003 -0.00028 0.00018 -0.00009 2.11698 A35 2.09059 -0.00002 0.00036 -0.00010 0.00026 2.09084 A36 2.07549 -0.00001 -0.00008 -0.00009 -0.00017 2.07531 A37 2.10007 0.00004 0.00006 -0.00003 0.00003 2.10010 A38 2.10638 -0.00003 -0.00028 0.00007 -0.00021 2.10616 A39 2.07674 -0.00001 0.00022 -0.00003 0.00019 2.07693 A40 2.08118 -0.00005 -0.00000 0.00005 0.00005 2.08123 A41 2.02879 -0.00010 -0.00008 -0.00028 -0.00037 2.02843 A42 2.17321 0.00016 0.00008 0.00024 0.00032 2.17353 A43 2.08659 -0.00000 -0.00004 -0.00004 -0.00008 2.08652 A44 2.11444 -0.00001 -0.00020 0.00005 -0.00015 2.11429 A45 2.08215 0.00001 0.00024 -0.00001 0.00023 2.08238 A46 2.12845 0.00001 -0.00024 0.00010 -0.00014 2.12831 A47 2.08553 0.00003 0.00049 -0.00019 0.00029 2.08583 A48 2.06920 -0.00003 -0.00024 0.00009 -0.00016 2.06904 A49 2.06278 0.00033 0.00033 0.00063 0.00096 2.06373 A50 1.84784 0.00001 -0.00040 0.00047 0.00007 1.84791 A51 1.94152 -0.00001 -0.00036 0.00032 -0.00004 1.94148 A52 1.94129 0.00001 -0.00032 0.00046 0.00014 1.94143 A53 1.90986 -0.00001 0.00036 -0.00043 -0.00007 1.90979 A54 1.91008 -0.00002 0.00018 -0.00042 -0.00023 1.90985 A55 1.91203 0.00002 0.00052 -0.00041 0.00011 1.91214 A56 1.88705 -0.00004 0.00078 -0.00069 0.00010 1.88715 D1 1.09505 0.00003 -0.06079 0.00839 -0.05238 1.04267 D2 -2.05906 0.00004 -0.07099 0.00843 -0.06255 -2.12161 D3 -3.13964 0.00004 -0.05639 0.00750 -0.04888 3.09466 D4 -0.01056 0.00005 -0.06659 0.00754 -0.05905 -0.06961 D5 -1.11570 -0.00007 -0.06075 0.00556 -0.05521 -1.17090 D6 2.01338 -0.00007 -0.07095 0.00560 -0.06538 1.94801 D7 -2.08310 0.00004 -0.01321 0.01117 -0.00205 -2.08516 D8 1.08959 0.00005 -0.01147 0.01198 0.00051 1.09010 D9 2.15183 0.00004 -0.01758 0.01175 -0.00583 2.14601 D10 -0.95866 0.00005 -0.01584 0.01256 -0.00327 -0.96192 D11 0.10592 0.00010 -0.01553 0.01439 -0.00114 0.10477 D12 -3.00457 0.00011 -0.01378 0.01520 0.00142 -3.00315 D13 -2.93016 0.00010 0.01964 -0.00283 0.01682 -2.91335 D14 1.11275 -0.00012 0.01592 -0.00594 0.00999 1.12274 D15 -0.92020 -0.00005 0.01661 -0.00384 0.01276 -0.90744 D16 -3.13377 -0.00005 -0.00928 -0.00323 -0.01251 3.13691 D17 0.01428 -0.00001 -0.00869 -0.00214 -0.01083 0.00345 D18 0.02057 -0.00006 0.00111 -0.00327 -0.00216 0.01842 D19 -3.11457 -0.00002 0.00170 -0.00217 -0.00047 -3.11504 D20 -3.14031 0.00001 0.00148 -0.00010 0.00138 -3.13892 D21 0.00582 -0.00003 0.00006 -0.00105 -0.00099 0.00483 D22 -0.00457 -0.00003 0.00096 -0.00109 -0.00013 -0.00469 D23 3.14156 -0.00007 -0.00046 -0.00203 -0.00250 3.13906 D24 3.13987 0.00001 -0.00119 0.00190 0.00071 3.14058 D25 0.01094 0.00001 -0.00188 0.00105 -0.00083 0.01011 D26 0.00442 0.00005 -0.00062 0.00295 0.00233 0.00675 D27 -3.12450 0.00005 -0.00131 0.00210 0.00078 -3.12372 D28 0.00327 -0.00000 -0.00125 -0.00120 -0.00245 0.00082 D29 -3.13813 -0.00001 -0.00096 -0.00032 -0.00129 -3.13942 D30 3.14026 0.00004 0.00020 -0.00024 -0.00004 3.14022 D31 -0.00113 0.00003 0.00049 0.00064 0.00112 -0.00001 D32 -0.00149 0.00001 0.00112 0.00178 0.00290 0.00141 D33 3.13460 0.00003 0.00126 0.00161 0.00287 3.13748 D34 3.13991 0.00002 0.00083 0.00092 0.00175 -3.14152 D35 -0.00718 0.00005 0.00098 0.00075 0.00173 -0.00545 D36 0.00139 0.00001 -0.00079 0.00006 -0.00073 0.00066 D37 3.13915 -0.00003 -0.00223 -0.00092 -0.00316 3.13600 D38 -3.13471 -0.00001 -0.00093 0.00022 -0.00071 -3.13542 D39 0.00306 -0.00006 -0.00238 -0.00076 -0.00314 -0.00008 D40 -3.12861 -0.00043 -0.00437 -0.00500 -0.00937 -3.13798 D41 0.00593 0.00030 -0.00256 -0.00340 -0.00596 -0.00003 D42 0.00733 -0.00041 -0.00422 -0.00517 -0.00939 -0.00206 D43 -3.14131 0.00032 -0.00240 -0.00357 -0.00598 3.13590 D44 -0.00303 -0.00004 0.00058 -0.00249 -0.00191 -0.00495 D45 3.12585 -0.00004 0.00128 -0.00163 -0.00035 3.12550 D46 -3.14072 0.00000 0.00205 -0.00149 0.00056 -3.14017 D47 -0.01184 0.00000 0.00275 -0.00063 0.00212 -0.00972 D48 -3.11863 -0.00002 0.00214 -0.00165 0.00049 -3.11814 D49 0.03203 -0.00006 0.00204 -0.00049 0.00154 0.03357 D50 -0.00764 -0.00003 0.00042 -0.00244 -0.00202 -0.00966 D51 -3.14017 -0.00007 0.00032 -0.00129 -0.00096 -3.14113 D52 3.11857 0.00002 -0.00186 0.00128 -0.00058 3.11800 D53 -0.02654 0.00005 -0.00098 0.00024 -0.00074 -0.02728 D54 0.00642 0.00003 -0.00017 0.00205 0.00187 0.00829 D55 -3.13869 0.00005 0.00070 0.00101 0.00171 -3.13699 D56 0.00443 0.00000 -0.00042 0.00126 0.00084 0.00526 D57 -3.13712 -0.00001 -0.00018 0.00098 0.00080 -3.13633 D58 3.13703 0.00004 -0.00032 0.00011 -0.00021 3.13682 D59 -0.00452 0.00003 -0.00008 -0.00017 -0.00024 -0.00476 D60 0.00031 0.00002 0.00016 0.00041 0.00057 0.00087 D61 3.14153 -0.00002 0.00041 -0.00106 -0.00065 3.14088 D62 -3.14133 0.00003 -0.00008 0.00068 0.00060 -3.14072 D63 -0.00010 -0.00001 0.00018 -0.00079 -0.00061 -0.00071 D64 -0.00154 -0.00001 0.00009 -0.00080 -0.00072 -0.00226 D65 3.13893 -0.00004 -0.00043 -0.00060 -0.00103 3.13790 D66 3.14045 0.00003 -0.00019 0.00080 0.00061 3.14106 D67 -0.00226 0.00000 -0.00071 0.00101 0.00030 -0.00197 D68 -3.12849 -0.00003 -0.01053 0.00042 -0.01011 -3.13860 D69 0.01272 -0.00007 -0.01026 -0.00114 -0.01140 0.00132 D70 -0.00192 -0.00001 -0.00007 -0.00046 -0.00053 -0.00245 D71 -3.14003 -0.00003 -0.00094 0.00057 -0.00037 -3.14039 D72 3.14077 0.00001 0.00043 -0.00066 -0.00022 3.14055 D73 0.00267 -0.00001 -0.00043 0.00037 -0.00006 0.00261 D74 3.13134 0.00004 0.00924 -0.00062 0.00863 3.13997 D75 -1.07866 0.00003 0.00924 -0.00067 0.00857 -1.07009 D76 1.05802 0.00005 0.00943 -0.00064 0.00879 1.06681 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.258659 0.001800 NO RMS Displacement 0.056032 0.001200 NO Predicted change in Energy=-3.245233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094523 -0.078701 0.041343 2 6 0 0.058181 -0.187560 1.542547 3 6 0 1.097505 -0.050480 2.422417 4 6 0 0.865609 -0.185489 3.851891 5 6 0 1.854911 -0.057186 4.771638 6 6 0 3.195280 0.223097 4.365010 7 6 0 3.461317 0.365086 2.971436 8 6 0 2.471350 0.239332 2.048292 9 1 0 2.710328 0.368810 1.002460 10 1 0 4.473811 0.582497 2.660308 11 7 0 4.197119 0.358467 5.288474 12 8 0 5.389288 0.612807 4.910478 13 8 0 3.943236 0.234900 6.533068 14 1 0 1.644974 -0.166213 5.826497 15 1 0 -0.144959 -0.399746 4.183535 16 1 0 -0.923266 -0.379271 1.963380 17 6 0 1.018352 -1.076556 -0.663989 18 6 0 2.097533 -0.682531 -1.456826 19 6 0 2.897117 -1.616834 -2.103376 20 6 0 2.630489 -2.980382 -1.976479 21 6 0 1.550884 -3.394447 -1.193557 22 6 0 0.762537 -2.442444 -0.552347 23 1 0 -0.071332 -2.782201 0.052692 24 1 0 1.314543 -4.442735 -1.076886 25 8 0 3.469558 -3.825186 -2.648860 26 6 0 3.234012 -5.228989 -2.552044 27 1 0 4.005200 -5.702346 -3.155165 28 1 0 3.317982 -5.574211 -1.518354 29 1 0 2.249862 -5.493495 -2.947358 30 1 0 3.735334 -1.299951 -2.712516 31 1 0 2.327945 0.369455 -1.567531 32 1 0 -0.920488 -0.297488 -0.308549 33 8 0 0.395326 1.289286 -0.329741 34 1 0 0.212941 1.391909 -1.273120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505584 0.000000 3 C 2.583851 1.368634 0.000000 4 C 3.889248 2.446429 1.454441 0.000000 5 C 5.047288 3.697602 2.468308 1.356877 0.000000 6 C 5.329154 4.239851 2.872137 2.420249 1.428459 7 C 4.485276 3.732088 2.462057 2.795718 2.449404 8 C 3.127027 2.502279 1.453070 2.451907 2.807941 9 H 2.822489 2.763173 2.189356 3.439403 3.888433 10 H 5.145321 4.619542 3.443355 3.876699 3.424259 11 N 6.674937 5.609004 4.241359 3.668599 2.434302 12 O 7.226424 6.356434 5.004977 4.713975 3.599999 13 O 7.553372 6.338566 5.007701 4.103319 2.747554 14 H 5.989955 4.568434 3.449764 2.122934 1.081058 15 H 4.161512 2.657275 2.183401 1.084961 2.112508 16 H 2.195555 1.084938 2.098174 2.608466 3.963372 17 C 1.531884 2.565354 3.253459 4.605486 5.593298 18 C 2.573163 3.660627 4.055622 5.472400 6.264478 19 C 3.849702 4.836852 5.116138 6.452982 7.126325 20 C 4.349998 5.176888 5.503149 6.700457 7.394841 21 C 3.826243 4.471974 4.946002 6.018601 6.842024 22 C 2.527052 3.157404 3.831829 4.949927 5.935279 23 H 2.708607 2.994763 3.800536 4.696242 5.779669 24 H 4.667299 5.152319 5.619976 6.528287 7.330093 25 O 5.715261 6.514423 6.752251 7.892256 8.477541 26 C 6.565631 7.229632 7.491787 8.488616 9.071151 27 H 7.558865 8.249868 8.456222 9.454712 9.966232 28 H 6.559266 7.000816 7.139453 7.993246 8.493653 29 H 6.549642 7.288049 7.732323 8.736182 9.449462 30 H 4.725537 5.732751 5.906510 7.250434 7.816202 31 H 2.788816 3.890332 4.196429 5.640614 6.371095 32 H 1.095692 2.096767 3.404627 4.529012 5.793866 33 O 1.448991 2.408361 3.140446 4.458943 5.474252 34 H 1.975988 3.232128 4.064472 5.401842 6.429233 6 7 8 9 10 6 C 0.000000 7 C 1.425828 0.000000 8 C 2.427246 1.359428 0.000000 9 H 3.400464 2.107336 1.080573 0.000000 10 H 2.160977 1.081301 2.121833 2.429814 0.000000 11 N 1.369230 2.431072 3.673044 4.536581 2.652170 12 O 2.294140 2.745600 4.104383 4.744362 2.429461 13 O 2.293480 3.596445 4.720136 5.667946 3.924360 14 H 2.165861 3.425310 3.888727 4.969160 4.311338 15 H 3.402656 3.880642 3.436970 4.343107 4.961659 16 H 4.805528 4.560133 3.451565 3.832231 5.526224 17 C 5.631958 4.611152 3.346525 2.780093 5.073816 18 C 5.993245 4.750464 3.643545 2.743888 4.919124 19 C 6.731587 5.477230 4.567600 3.691055 5.478659 20 C 7.127114 6.030282 5.156614 4.483028 6.131210 21 C 6.832886 5.927142 4.955925 4.508758 6.261938 22 C 6.099487 5.251922 4.107953 3.756921 5.765845 23 H 6.188591 5.559145 4.424626 4.309125 6.227293 24 H 7.410897 6.641740 5.746886 5.424284 7.014311 25 O 8.102975 7.010434 6.291261 5.612323 6.973053 26 C 8.807519 7.864743 7.186604 6.651623 7.904371 27 H 9.608323 8.639721 8.045632 7.471377 8.575464 28 H 8.260618 7.446745 6.872775 6.484076 7.530087 29 H 9.329736 8.415624 7.607291 7.083763 8.562100 30 H 7.259663 5.929144 5.160653 4.199577 5.740749 31 H 5.997395 4.678330 3.621004 2.598283 4.746025 32 H 6.249217 5.513395 4.165026 3.917336 6.219883 33 O 5.569308 4.599154 3.326758 2.825114 5.106269 34 H 6.484519 5.442662 4.178591 3.530147 5.855084 11 12 13 14 15 11 N 0.000000 12 O 1.276259 0.000000 13 O 1.276221 2.206055 0.000000 14 H 2.660488 3.932664 2.437650 0.000000 15 H 4.544163 5.672883 4.757774 2.440844 0.000000 16 H 6.149703 7.036899 6.703886 4.643805 2.352715 17 C 6.898961 7.282425 7.878609 6.583903 5.030890 18 C 7.140799 7.283963 8.251466 7.315612 6.076382 19 C 7.760880 7.770223 8.894461 8.158127 7.089484 20 C 8.147501 8.243310 9.190959 8.353276 7.232466 21 C 7.943780 8.249283 8.865452 7.727321 6.384140 22 C 7.331891 7.783562 8.215115 6.830048 5.236864 23 H 7.449623 8.058693 8.198471 6.567033 4.769212 24 H 8.478124 8.832360 9.311375 8.127393 6.793228 25 O 9.001864 8.973558 10.050695 9.410040 8.454584 26 C 9.675792 9.719106 10.625269 9.917494 8.950255 27 H 10.395447 10.336898 11.362948 10.811553 9.959815 28 H 9.072070 9.159661 9.947970 9.273199 8.442665 29 H 10.289130 10.434966 11.205378 10.282332 9.084662 30 H 8.184096 8.031453 9.374423 8.863955 7.963829 31 H 7.106246 7.169076 8.261172 7.444799 6.307273 32 H 7.612282 8.238942 8.411122 6.651136 4.559685 33 O 6.847218 7.270294 7.797277 6.448206 4.849165 34 H 7.745721 8.101756 8.728707 7.408307 5.754408 16 17 18 19 20 16 H 0.000000 17 C 3.340532 0.000000 18 C 4.573292 1.395879 0.000000 19 C 5.715365 2.427652 1.389347 0.000000 20 C 5.909098 2.818895 2.415409 1.395155 0.000000 21 C 5.017863 2.436525 2.778962 2.408324 1.396411 22 C 3.664354 1.394114 2.386962 2.764734 2.409725 23 H 3.186000 2.147154 3.375090 3.849467 3.384767 24 H 5.546417 3.404318 3.859607 3.397638 2.163206 25 O 7.241822 4.183670 3.630383 2.345647 1.367416 26 C 7.822517 5.071154 4.812626 3.655470 2.398280 27 H 8.878311 6.043604 5.632237 4.361825 3.269284 28 H 7.556325 5.123196 5.042005 4.022463 2.722219 29 H 7.767842 5.122474 5.038875 4.019918 2.720886 30 H 6.664399 3.410038 2.154149 1.083547 2.141560 31 H 4.857808 2.149970 1.082598 2.134579 3.388241 32 H 2.273402 2.119525 3.251961 4.419976 4.752825 33 O 3.127486 2.469228 2.838290 4.224958 5.092913 34 H 3.860438 2.667029 2.808689 4.116631 5.045411 21 22 23 24 25 21 C 0.000000 22 C 1.392462 0.000000 23 H 2.135314 1.084825 0.000000 24 H 1.080915 2.140332 2.440075 0.000000 25 O 2.446375 3.692601 4.574287 2.737984 0.000000 26 C 2.836186 4.227506 4.867927 2.545319 1.426715 27 H 3.898457 5.283605 5.952789 3.625672 2.016677 28 H 2.824800 4.155891 4.663791 2.342840 2.088087 29 H 2.823188 4.154170 4.662548 2.340424 2.088064 30 H 3.386145 3.848265 4.932965 4.290992 2.539981 31 H 3.861430 3.374592 4.279555 4.942155 4.479684 32 H 4.059812 2.737306 2.650540 4.771664 6.098706 33 O 4.900903 3.756355 4.115948 5.853141 6.402112 34 H 4.970475 3.940029 4.388824 5.940968 6.302086 26 27 28 29 30 26 C 0.000000 27 H 1.087452 0.000000 28 H 1.093044 1.779842 0.000000 29 H 1.093063 1.779891 1.785903 0.000000 30 H 3.964141 4.432815 4.457522 4.455063 0.000000 31 H 5.756109 6.496194 6.025758 6.023637 2.465492 32 H 6.827360 7.847172 6.875468 6.634223 5.334855 33 O 7.448803 8.360450 7.553960 7.503155 4.851538 34 H 7.389100 8.261463 7.630743 7.372984 4.661032 31 32 33 34 31 H 0.000000 32 H 3.547135 0.000000 33 O 2.472495 2.061472 0.000000 34 H 2.367558 2.251471 0.966313 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959870 2.435292 0.025123 2 6 0 -0.321915 2.212301 -0.732562 3 6 0 -1.306186 1.297701 -0.472033 4 6 0 -2.486013 1.234359 -1.320204 5 6 0 -3.495044 0.351892 -1.109911 6 6 0 -3.439621 -0.571729 -0.021634 7 6 0 -2.299428 -0.538035 0.833826 8 6 0 -1.288400 0.346779 0.626531 9 1 0 -0.448127 0.351169 1.305913 10 1 0 -2.256523 -1.232201 1.661778 11 7 0 -4.456761 -1.461469 0.198771 12 8 0 -4.395159 -2.278172 1.177566 13 8 0 -5.474251 -1.476181 -0.571449 14 1 0 -4.356258 0.332753 -1.763081 15 1 0 -2.548798 1.925896 -2.153856 16 1 0 -0.477820 2.879663 -1.573641 17 6 0 1.896690 1.225261 0.094835 18 6 0 2.281413 0.631293 1.298025 19 6 0 3.155201 -0.448599 1.322775 20 6 0 3.675126 -0.961471 0.134038 21 6 0 3.308036 -0.376436 -1.079611 22 6 0 2.429717 0.704070 -1.083214 23 1 0 2.154616 1.145371 -2.035274 24 1 0 3.695055 -0.746911 -2.018409 25 8 0 4.527336 -2.023862 0.256072 26 6 0 5.087346 -2.580145 -0.932394 27 1 0 5.724864 -3.398473 -0.606108 28 1 0 4.308000 -2.967865 -1.593483 29 1 0 5.689081 -1.842397 -1.469450 30 1 0 3.443355 -0.905091 2.262273 31 1 0 1.888286 1.007917 2.233774 32 1 0 1.505464 3.217149 -0.514846 33 8 0 0.650374 2.953714 1.342326 34 1 0 1.468995 3.284116 1.735333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292838 0.1594022 0.1384349 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1432.6158757290 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.70D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000414 -0.002483 0.000855 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20608923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2427 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1678 1336. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -935.971300254 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081027 0.000013931 -0.000084670 2 6 -0.000050741 -0.000177414 0.000096568 3 6 0.000023413 -0.000058766 -0.000097472 4 6 0.000073213 -0.000054849 -0.000003108 5 6 0.000051299 -0.000119032 -0.000150799 6 6 -0.000000307 -0.000059753 0.000122546 7 6 -0.000138301 -0.000020237 -0.000130253 8 6 -0.000273169 0.000115588 0.000137641 9 1 -0.000021223 0.000049158 -0.000025821 10 1 0.000001312 -0.000002505 0.000028255 11 7 -0.000232986 0.000515486 -0.000174241 12 8 0.000366690 -0.000097410 0.000218093 13 8 -0.000063785 -0.000238738 -0.000052862 14 1 0.000023293 0.000015264 0.000035080 15 1 -0.000036017 0.000028295 -0.000013412 16 1 -0.000021756 0.000087713 0.000070659 17 6 -0.000059158 0.000174199 -0.000128710 18 6 0.000203476 -0.000196727 0.000022328 19 6 -0.000087512 0.000052803 -0.000020734 20 6 0.000088614 -0.000082620 0.000041790 21 6 0.000009865 0.000046838 0.000004453 22 6 0.000019218 0.000050366 0.000029957 23 1 -0.000048307 0.000018670 -0.000018850 24 1 -0.000014709 -0.000018272 -0.000011887 25 8 -0.000021786 0.000034637 -0.000043256 26 6 -0.000003944 -0.000086239 0.000023412 27 1 0.000011194 0.000007740 -0.000001968 28 1 -0.000016149 0.000036803 -0.000004317 29 1 -0.000002803 0.000005334 -0.000007370 30 1 0.000011216 -0.000011702 -0.000016261 31 1 -0.000117128 0.000042788 -0.000022130 32 1 0.000022922 -0.000125363 0.000254125 33 8 0.000149750 0.000105201 0.000004608 34 1 0.000073276 -0.000051186 -0.000081396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515486 RMS 0.000110054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599776 RMS 0.000117875 Search for a local minimum. Step number 11 out of a maximum of 177 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 4 3 5 6 7 8 9 10 11 DE= 2.87D-05 DEPred=-3.25D-05 R=-8.86D-01 Trust test=-8.86D-01 RLast= 1.47D-01 DXMaxT set to 1.32D-01 ITU= -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00024 0.00385 0.00856 0.01311 0.01456 Eigenvalues --- 0.01502 0.01526 0.01660 0.01833 0.01857 Eigenvalues --- 0.01929 0.01969 0.01985 0.02110 0.02152 Eigenvalues --- 0.02165 0.02177 0.02184 0.02188 0.02205 Eigenvalues --- 0.02213 0.02232 0.02257 0.02306 0.02318 Eigenvalues --- 0.02818 0.05851 0.06495 0.08630 0.10029 Eigenvalues --- 0.10114 0.10697 0.15530 0.15822 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16032 0.16068 0.16102 0.16326 Eigenvalues --- 0.20472 0.20933 0.22001 0.22046 0.22797 Eigenvalues --- 0.22923 0.23165 0.23971 0.24610 0.24964 Eigenvalues --- 0.25000 0.25085 0.25650 0.26444 0.28520 Eigenvalues --- 0.29509 0.33015 0.33854 0.33994 0.34214 Eigenvalues --- 0.34542 0.34934 0.35286 0.35335 0.35496 Eigenvalues --- 0.35540 0.35611 0.35705 0.35807 0.35813 Eigenvalues --- 0.35926 0.37208 0.37753 0.38253 0.38864 Eigenvalues --- 0.42430 0.42460 0.42927 0.43024 0.45625 Eigenvalues --- 0.46640 0.46880 0.47177 0.47474 0.49039 Eigenvalues --- 0.49872 0.51283 0.52037 0.54131 0.71569 Eigenvalues --- 0.80490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.10495700D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36127 0.37062 0.26811 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.19343068 RMS(Int)= 0.00894648 Iteration 2 RMS(Cart)= 0.01609097 RMS(Int)= 0.00008502 Iteration 3 RMS(Cart)= 0.00012642 RMS(Int)= 0.00007048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84514 0.00007 0.00086 0.00041 0.00127 2.84641 R2 2.89484 -0.00001 0.00122 0.00172 0.00294 2.89778 R3 2.07056 -0.00008 0.00020 -0.00240 -0.00219 2.06836 R4 2.73820 0.00012 -0.00261 -0.00168 -0.00430 2.73390 R5 2.58634 -0.00021 -0.00044 0.00015 -0.00030 2.58604 R6 2.05024 0.00003 -0.00028 -0.00010 -0.00039 2.04985 R7 2.74850 -0.00012 -0.00059 0.00049 -0.00011 2.74839 R8 2.74590 -0.00022 -0.00071 0.00280 0.00208 2.74798 R9 2.56413 -0.00009 -0.00037 0.00268 0.00231 2.56644 R10 2.05028 0.00002 0.00014 -0.00065 -0.00051 2.04977 R11 2.69940 -0.00008 0.00032 -0.00236 -0.00203 2.69737 R12 2.04290 0.00003 0.00015 -0.00060 -0.00045 2.04245 R13 2.69442 0.00006 0.00065 -0.00330 -0.00265 2.69178 R14 2.58747 0.00007 -0.00103 0.00810 0.00707 2.59454 R15 2.56895 0.00003 -0.00037 0.00225 0.00189 2.57083 R16 2.04336 -0.00001 0.00016 -0.00084 -0.00068 2.04268 R17 2.04199 0.00003 0.00031 -0.00157 -0.00126 2.04073 R18 2.41178 0.00026 0.00084 -0.00684 -0.00600 2.40578 R19 2.41171 -0.00002 0.00063 -0.00628 -0.00565 2.40606 R20 2.63783 0.00001 0.00018 -0.00116 -0.00096 2.63686 R21 2.63449 -0.00007 0.00012 0.00012 0.00025 2.63474 R22 2.62548 0.00002 -0.00015 0.00137 0.00122 2.62671 R23 2.04581 0.00002 0.00017 -0.00046 -0.00029 2.04552 R24 2.63646 0.00005 -0.00014 0.00002 -0.00013 2.63633 R25 2.04761 0.00001 0.00007 -0.00041 -0.00033 2.04727 R26 2.63884 -0.00002 -0.00015 0.00039 0.00024 2.63907 R27 2.58404 -0.00001 0.00047 -0.00023 0.00023 2.58428 R28 2.63137 -0.00002 -0.00023 0.00072 0.00050 2.63187 R29 2.04263 0.00002 0.00014 -0.00073 -0.00059 2.04204 R30 2.05002 0.00002 -0.00001 0.00062 0.00061 2.05063 R31 2.69610 0.00004 -0.00050 -0.00098 -0.00148 2.69462 R32 2.05499 0.00000 0.00008 -0.00017 -0.00008 2.05490 R33 2.06555 -0.00002 0.00009 0.00023 0.00032 2.06588 R34 2.06559 0.00001 0.00010 -0.00004 0.00006 2.06566 R35 1.82607 0.00006 -0.00019 0.00045 0.00026 1.82633 A1 2.01148 0.00014 -0.00434 -0.01337 -0.01770 1.99377 A2 1.85626 -0.00023 -0.00072 0.00834 0.00761 1.86387 A3 1.90564 0.00014 0.00360 0.00200 0.00552 1.91117 A4 1.85621 -0.00007 -0.00009 0.00203 0.00197 1.85819 A5 1.95181 -0.00015 -0.00031 -0.00067 -0.00100 1.95081 A6 1.87449 0.00018 0.00211 0.00329 0.00536 1.87984 A7 2.23374 0.00003 -0.00504 0.00214 -0.00341 2.23033 A8 2.00575 0.00005 0.00271 0.00037 0.00256 2.00831 A9 2.04349 -0.00008 0.00238 -0.00144 0.00043 2.04392 A10 2.09610 -0.00002 0.00189 0.00003 0.00195 2.09804 A11 2.18027 0.00001 -0.00243 -0.00154 -0.00395 2.17632 A12 2.00679 0.00001 0.00055 0.00151 0.00201 2.00880 A13 2.14264 -0.00001 -0.00048 -0.00052 -0.00104 2.14159 A14 2.05699 -0.00002 0.00003 0.00251 0.00256 2.05955 A15 2.08356 0.00003 0.00045 -0.00200 -0.00154 2.08202 A16 2.10568 0.00009 0.00050 -0.00299 -0.00251 2.10317 A17 2.10632 -0.00001 0.00101 -0.00507 -0.00405 2.10226 A18 2.07119 -0.00008 -0.00150 0.00806 0.00657 2.07775 A19 2.06331 -0.00011 -0.00053 0.00552 0.00498 2.06828 A20 2.11060 -0.00034 -0.00040 -0.00031 -0.00070 2.10990 A21 2.10926 0.00045 0.00093 -0.00523 -0.00429 2.10497 A22 2.11603 -0.00002 -0.00013 -0.00168 -0.00183 2.11420 A23 2.06685 -0.00002 -0.00118 0.00615 0.00498 2.07184 A24 2.10028 0.00004 0.00131 -0.00448 -0.00315 2.09713 A25 2.13191 0.00004 0.00009 -0.00197 -0.00191 2.12999 A26 2.07395 -0.00004 -0.00070 -0.00035 -0.00103 2.07292 A27 2.07727 -0.00000 0.00060 0.00227 0.00289 2.08016 A28 2.09835 0.00060 0.00069 -0.00337 -0.00269 2.09566 A29 2.09740 -0.00043 -0.00077 0.00099 0.00022 2.09762 A30 2.08743 -0.00017 0.00008 0.00238 0.00247 2.08990 A31 2.14586 0.00035 0.00056 0.00061 0.00109 2.14695 A32 2.08365 -0.00031 -0.00005 -0.00315 -0.00327 2.08038 A33 2.05320 -0.00004 -0.00050 0.00311 0.00258 2.05579 A34 2.11698 0.00002 0.00031 -0.00196 -0.00165 2.11534 A35 2.09084 -0.00010 -0.00041 0.00275 0.00231 2.09316 A36 2.07531 0.00008 0.00010 -0.00069 -0.00062 2.07469 A37 2.10010 0.00000 -0.00001 -0.00080 -0.00080 2.09929 A38 2.10616 0.00002 0.00029 -0.00119 -0.00091 2.10525 A39 2.07693 -0.00002 -0.00027 0.00199 0.00170 2.07863 A40 2.08123 -0.00005 -0.00013 0.00247 0.00234 2.08357 A41 2.02843 0.00008 0.00013 -0.00110 -0.00097 2.02746 A42 2.17353 -0.00003 -0.00000 -0.00138 -0.00138 2.17215 A43 2.08652 0.00002 0.00013 -0.00178 -0.00165 2.08487 A44 2.11429 -0.00001 0.00017 -0.00025 -0.00008 2.11421 A45 2.08238 -0.00001 -0.00030 0.00203 0.00172 2.08410 A46 2.12831 0.00005 0.00021 -0.00105 -0.00083 2.12748 A47 2.08583 -0.00005 -0.00054 0.00332 0.00277 2.08860 A48 2.06904 0.00000 0.00033 -0.00226 -0.00194 2.06711 A49 2.06373 -0.00007 -0.00063 0.00259 0.00196 2.06569 A50 1.84791 -0.00000 0.00002 0.00116 0.00118 1.84909 A51 1.94148 -0.00004 0.00009 0.00180 0.00189 1.94337 A52 1.94143 -0.00001 0.00008 0.00070 0.00078 1.94220 A53 1.90979 0.00003 -0.00001 -0.00163 -0.00164 1.90816 A54 1.90985 0.00001 0.00008 -0.00162 -0.00154 1.90831 A55 1.91214 0.00001 -0.00025 -0.00048 -0.00073 1.91142 A56 1.88715 -0.00006 -0.00023 -0.00144 -0.00168 1.88547 D1 1.04267 0.00022 0.03734 0.09175 0.12910 1.17176 D2 -2.12161 0.00019 0.04082 0.15029 0.19113 -1.93048 D3 3.09466 0.00005 0.03425 0.09228 0.12649 -3.06204 D4 -0.06961 0.00002 0.03773 0.15081 0.18852 0.11891 D5 -1.17090 0.00021 0.03812 0.10149 0.13962 -1.03129 D6 1.94801 0.00017 0.04160 0.16003 0.20165 2.14966 D7 -2.08516 -0.00017 -0.00799 0.17166 0.16364 -1.92152 D8 1.09010 -0.00014 -0.00830 0.15104 0.14273 1.23283 D9 2.14601 0.00009 -0.00455 0.16759 0.16302 2.30902 D10 -0.96192 0.00012 -0.00486 0.14696 0.14211 -0.81981 D11 0.10477 -0.00000 -0.00687 0.16278 0.15592 0.26070 D12 -3.00315 0.00003 -0.00718 0.14215 0.13502 -2.86814 D13 -2.91335 0.00004 -0.01147 -0.05692 -0.06841 -2.98176 D14 1.12274 -0.00013 -0.00835 -0.04031 -0.04864 1.07410 D15 -0.90744 -0.00007 -0.00935 -0.04437 -0.05371 -0.96115 D16 3.13691 0.00021 0.00523 0.02766 0.03287 -3.11341 D17 0.00345 0.00027 0.00420 0.02743 0.03161 0.03506 D18 0.01842 0.00024 0.00168 -0.03198 -0.03027 -0.01186 D19 -3.11504 0.00030 0.00065 -0.03221 -0.03154 3.13661 D20 -3.13892 0.00001 0.00140 -0.02138 -0.01998 3.12428 D21 0.00483 0.00002 0.00186 -0.01682 -0.01496 -0.01013 D22 -0.00469 -0.00004 0.00232 -0.02119 -0.01887 -0.02356 D23 3.13906 -0.00003 0.00278 -0.01662 -0.01384 3.12522 D24 3.14058 -0.00006 -0.00173 0.02153 0.01981 -3.12280 D25 0.01011 -0.00001 -0.00125 0.02563 0.02439 0.03450 D26 0.00675 0.00000 -0.00272 0.02132 0.01860 0.02535 D27 -3.12372 0.00005 -0.00224 0.02542 0.02318 -3.10054 D28 0.00082 0.00006 0.00043 0.00416 0.00458 0.00540 D29 -3.13942 0.00001 0.00003 0.00515 0.00517 -3.13424 D30 3.14022 0.00005 -0.00004 -0.00047 -0.00050 3.13972 D31 -0.00001 0.00000 -0.00044 0.00052 0.00009 0.00008 D32 0.00141 -0.00004 -0.00288 0.01383 0.01096 0.01236 D33 3.13748 -0.00002 -0.00269 0.01082 0.00813 -3.13758 D34 -3.14152 0.00001 -0.00249 0.01285 0.01037 -3.13115 D35 -0.00545 0.00003 -0.00229 0.00984 0.00754 0.00210 D36 0.00066 -0.00000 0.00249 -0.01364 -0.01115 -0.01050 D37 3.13600 0.00000 0.00334 -0.01469 -0.01135 3.12464 D38 -3.13542 -0.00001 0.00230 -0.01065 -0.00835 3.13942 D39 -0.00008 -0.00001 0.00315 -0.01170 -0.00855 -0.00863 D40 -3.13798 -0.00017 0.00064 0.00746 0.00809 -3.12989 D41 -0.00003 0.00023 0.00081 0.00650 0.00731 0.00728 D42 -0.00206 -0.00015 0.00083 0.00440 0.00524 0.00318 D43 3.13590 0.00024 0.00100 0.00345 0.00445 3.14035 D44 -0.00495 0.00002 0.00038 -0.00458 -0.00421 -0.00915 D45 3.12550 -0.00003 -0.00011 -0.00871 -0.00883 3.11667 D46 -3.14017 0.00002 -0.00048 -0.00355 -0.00403 3.13899 D47 -0.00972 -0.00003 -0.00097 -0.00768 -0.00865 -0.01838 D48 -3.11814 0.00006 0.00118 -0.02172 -0.02056 -3.13870 D49 0.03357 -0.00002 0.00096 -0.03322 -0.03229 0.00128 D50 -0.00966 0.00002 0.00150 -0.00154 -0.00003 -0.00970 D51 -3.14113 -0.00006 0.00127 -0.01305 -0.01177 3.13028 D52 3.11800 -0.00003 -0.00100 0.02126 0.02023 3.13823 D53 -0.02728 0.00000 -0.00110 0.02557 0.02446 -0.00283 D54 0.00829 -0.00000 -0.00132 0.00176 0.00044 0.00873 D55 -3.13699 0.00003 -0.00142 0.00607 0.00466 -3.13233 D56 0.00526 -0.00002 -0.00062 0.00147 0.00085 0.00611 D57 -3.13633 -0.00003 -0.00032 -0.00388 -0.00421 -3.14053 D58 3.13682 0.00005 -0.00040 0.01290 0.01248 -3.13389 D59 -0.00476 0.00004 -0.00011 0.00754 0.00742 0.00266 D60 0.00087 0.00001 -0.00049 -0.00155 -0.00205 -0.00117 D61 3.14088 -0.00002 0.00055 -0.00449 -0.00394 3.13694 D62 -3.14072 0.00003 -0.00078 0.00372 0.00293 -3.13779 D63 -0.00071 -0.00001 0.00026 0.00078 0.00103 0.00032 D64 -0.00226 -0.00000 0.00067 0.00174 0.00241 0.00016 D65 3.13790 -0.00003 0.00106 -0.00313 -0.00207 3.13583 D66 3.14106 0.00003 -0.00046 0.00494 0.00448 -3.13765 D67 -0.00197 0.00001 -0.00007 0.00007 -0.00000 -0.00197 D68 -3.13860 0.00003 0.00742 0.00645 0.01387 -3.12474 D69 0.00132 -0.00001 0.00852 0.00334 0.01186 0.01318 D70 -0.00245 -0.00000 0.00025 -0.00188 -0.00163 -0.00408 D71 -3.14039 -0.00004 0.00035 -0.00616 -0.00581 3.13698 D72 3.14055 0.00002 -0.00013 0.00290 0.00277 -3.13986 D73 0.00261 -0.00001 -0.00003 -0.00138 -0.00141 0.00120 D74 3.13997 0.00002 -0.00699 -0.00117 -0.00816 3.13181 D75 -1.07009 0.00003 -0.00695 -0.00145 -0.00840 -1.07848 D76 1.06681 0.00001 -0.00714 -0.00030 -0.00744 1.05937 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.765115 0.001800 NO RMS Displacement 0.200293 0.001200 NO Predicted change in Energy=-7.113306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131035 -0.129454 0.065789 2 6 0 0.103455 -0.277253 1.564521 3 6 0 1.122051 -0.046406 2.448770 4 6 0 0.922912 -0.277009 3.870882 5 6 0 1.903798 -0.083525 4.790047 6 6 0 3.195573 0.370233 4.386501 7 6 0 3.424256 0.628436 3.004464 8 6 0 2.443152 0.437766 2.081513 9 1 0 2.643661 0.665556 1.045120 10 1 0 4.396476 0.987379 2.697255 11 7 0 4.194358 0.563981 5.308422 12 8 0 5.336968 0.981313 4.932897 13 8 0 3.980744 0.331949 6.541975 14 1 0 1.717735 -0.272781 5.837775 15 1 0 -0.050983 -0.623932 4.199100 16 1 0 -0.832302 -0.643420 1.973092 17 6 0 1.038985 -1.137154 -0.649475 18 6 0 2.233140 -0.774868 -1.273812 19 6 0 3.026104 -1.719653 -1.914650 20 6 0 2.634650 -3.058190 -1.951437 21 6 0 1.439814 -3.439717 -1.337336 22 6 0 0.660146 -2.478016 -0.699424 23 1 0 -0.267210 -2.791938 -0.231441 24 1 0 1.106847 -4.467618 -1.353165 25 8 0 3.474561 -3.914261 -2.608595 26 6 0 3.109191 -5.290019 -2.692708 27 1 0 3.901953 -5.775702 -3.256708 28 1 0 3.039860 -5.744704 -1.700956 29 1 0 2.159992 -5.416893 -3.219763 30 1 0 3.952069 -1.428147 -2.395591 31 1 0 2.555120 0.258545 -1.265319 32 1 0 -0.886185 -0.321571 -0.289669 33 8 0 0.467285 1.234778 -0.278880 34 1 0 0.337793 1.343500 -1.230427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506254 0.000000 3 C 2.582171 1.368475 0.000000 4 C 3.889418 2.447613 1.454385 0.000000 5 C 5.046128 3.699025 2.468620 1.358101 0.000000 6 C 5.320679 4.236036 2.868428 2.418630 1.427385 7 C 4.478338 3.731143 2.462591 2.797719 2.450916 8 C 3.119417 2.500543 1.454169 2.454358 2.810482 9 H 2.811480 2.758862 2.189160 3.440107 3.890116 10 H 5.134776 4.616537 3.442719 3.878366 3.426377 11 N 6.669082 5.608918 4.241374 3.670987 2.436113 12 O 7.212786 6.349772 4.999262 4.711172 3.597352 13 O 7.548121 6.338733 5.006955 4.105594 2.748740 14 H 5.987819 4.567999 3.448397 2.121422 1.080820 15 H 4.166761 2.661774 2.184765 1.084691 2.112445 16 H 2.197722 1.084735 2.098140 2.610870 3.966732 17 C 1.533440 2.552729 3.285689 4.602928 5.607712 18 C 2.574866 3.583199 3.952567 5.332207 6.112021 19 C 3.851272 4.767287 5.046246 6.322738 6.992099 20 C 4.349113 5.148060 5.542618 6.675658 7.404754 21 C 3.826161 4.495310 5.094127 6.115181 7.001723 22 C 2.526114 3.206042 4.004648 5.079485 6.116743 23 H 2.708462 3.112316 4.080628 4.956845 6.104434 24 H 4.667474 5.203734 5.831128 6.699679 7.589101 25 O 5.714566 6.481287 6.787602 7.856471 8.478310 26 C 6.565833 7.230925 7.607825 8.543465 9.195226 27 H 7.559030 8.240496 8.550156 9.482238 10.057026 28 H 6.566102 7.012763 7.305397 8.088420 8.687503 29 H 6.547407 7.316736 7.877291 8.844548 9.626397 30 H 4.727082 5.640822 5.778065 7.054756 7.591891 31 H 2.792594 3.782292 3.992635 5.415854 6.099893 32 H 1.094530 2.102231 3.407019 4.537070 5.800361 33 O 1.446717 2.411792 3.083866 4.440002 5.430978 34 H 1.972947 3.239366 4.010410 5.384400 6.382388 6 7 8 9 10 6 C 0.000000 7 C 1.424426 0.000000 8 C 2.425627 1.360426 0.000000 9 H 3.399507 2.109439 1.079908 0.000000 10 H 2.162542 1.080939 2.120540 2.430120 0.000000 11 N 1.372971 2.430111 3.673636 4.537701 2.652981 12 O 2.292933 2.738949 4.098781 4.740086 2.425419 13 O 2.294347 3.593267 4.719228 5.666965 3.922281 14 H 2.168795 3.428128 3.891094 4.970650 4.315846 15 H 3.400530 3.882379 3.439780 4.344131 4.963039 16 H 4.803729 4.560662 3.450988 3.828430 5.524857 17 C 5.681913 4.707238 3.451138 2.948966 5.194901 18 C 5.854628 4.657430 3.573904 2.760578 4.853340 19 C 6.640846 5.465320 4.578603 3.820435 5.520472 20 C 7.227598 6.227009 5.340699 4.779720 6.409446 21 C 7.096528 6.272089 5.265937 4.896797 6.679742 22 C 6.356692 5.568584 4.406189 4.106070 6.124260 23 H 6.581457 5.983056 4.809034 4.696493 6.679107 24 H 7.791748 7.094299 6.135595 5.870524 7.548812 25 O 8.207684 7.221153 6.480822 5.917327 7.282036 26 C 9.064277 8.221019 7.486276 7.046770 8.373443 27 H 9.833114 8.969027 8.320570 7.847218 9.024051 28 H 8.629822 7.931308 7.272281 6.984937 8.155098 29 H 9.613455 8.768430 7.903211 7.444418 9.001537 30 H 7.057139 5.802474 5.079657 4.234857 5.654144 31 H 5.689088 4.373015 3.353496 2.347685 4.429875 32 H 6.245471 5.507606 4.157353 3.900756 6.208187 33 O 5.473278 4.460009 3.179738 2.610288 4.935295 34 H 6.376835 5.288844 4.027634 3.309796 5.659189 11 12 13 14 15 11 N 0.000000 12 O 1.273083 0.000000 13 O 1.273233 2.202305 0.000000 14 H 2.667218 3.935785 2.445977 0.000000 15 H 4.545839 5.669681 4.759999 2.436581 0.000000 16 H 6.152200 7.032787 6.707566 4.644980 2.359227 17 C 6.953185 7.356863 7.907538 6.579685 4.996009 18 C 6.997478 7.158293 8.084904 7.147895 5.932348 19 C 7.665023 7.715193 8.754136 7.994083 6.931594 20 C 8.261862 8.426990 9.243541 8.322924 7.139141 21 C 8.233057 8.605181 9.097545 7.847863 6.387742 22 C 7.605171 8.097077 8.447492 6.979723 5.285723 23 H 7.864977 8.503800 8.583877 6.864513 4.937276 24 H 8.900925 9.332703 9.676175 8.347423 6.851433 25 O 9.124249 9.182010 10.100468 9.364186 8.342687 26 C 9.973214 10.121386 10.846451 9.993897 8.902589 27 H 10.660138 10.713830 11.546592 10.851847 9.887139 28 H 9.500725 9.722347 10.283817 9.408636 8.401564 29 H 10.613174 10.839562 11.474139 10.425761 9.104967 30 H 7.961099 7.837740 9.109272 8.609032 7.756361 31 H 6.781922 6.832200 7.936726 7.171992 6.118040 32 H 7.611488 8.228022 8.413409 6.657954 4.575810 33 O 6.749740 7.137274 7.725513 6.422603 4.876035 34 H 7.631336 7.944148 8.643180 7.380791 5.788065 16 17 18 19 20 16 H 0.000000 17 C 3.259348 0.000000 18 C 4.467280 1.395368 0.000000 19 C 5.582124 2.426647 1.389995 0.000000 20 C 5.766524 2.816315 2.415356 1.395088 0.000000 21 C 4.892926 2.436312 2.781155 2.410027 1.396537 22 C 3.568681 1.394247 2.388502 2.765799 2.408901 23 H 3.129764 2.149235 3.377404 3.850832 3.383795 24 H 5.426672 3.404670 3.861508 3.398548 2.163007 25 O 7.087970 4.181209 3.630229 2.344990 1.367540 26 C 7.674369 5.070192 4.813245 3.655105 2.399112 27 H 8.723777 6.042382 5.632509 4.361165 3.270269 28 H 7.383452 5.132118 5.052972 4.030743 2.728424 29 H 7.661959 5.116562 5.033933 4.015353 2.719823 30 H 6.526208 3.408762 2.154038 1.083371 2.142407 31 H 4.772365 2.150791 1.082444 2.134648 3.387892 32 H 2.286171 2.121537 3.302152 4.461077 4.758869 33 O 3.207481 2.467842 2.854261 4.236975 5.091609 34 H 3.947088 2.642502 2.842834 4.132564 5.016999 21 22 23 24 25 21 C 0.000000 22 C 1.392726 0.000000 23 H 2.134608 1.085147 0.000000 24 H 1.080601 2.141363 2.440123 0.000000 25 O 2.445708 3.691702 4.572890 2.736490 0.000000 26 C 2.836806 4.228282 4.868093 2.545604 1.425932 27 H 3.899095 5.284293 5.952899 3.625904 2.016848 28 H 2.829369 4.163816 4.670654 2.342744 2.088850 29 H 2.823369 4.151945 4.659589 2.344019 2.087947 30 H 3.387882 3.849151 4.934145 4.291891 2.540502 31 H 3.863449 3.376377 4.282510 4.943868 4.479070 32 H 4.028737 2.685013 2.547398 4.721537 6.107451 33 O 4.890506 3.741509 4.093431 5.837847 6.401866 34 H 4.909689 3.871674 4.297191 5.863071 6.275565 26 27 28 29 30 26 C 0.000000 27 H 1.087408 0.000000 28 H 1.093214 1.778912 0.000000 29 H 1.093098 1.778915 1.785610 0.000000 30 H 3.963935 4.432298 4.466241 4.449820 0.000000 31 H 5.755953 6.495516 6.038522 6.015528 2.464531 32 H 6.813451 7.840736 6.842218 6.620194 5.391487 33 O 7.441721 8.355311 7.573217 7.467180 4.869841 34 H 7.336381 8.215357 7.600342 7.278790 4.701343 31 32 33 34 31 H 0.000000 32 H 3.623673 0.000000 33 O 2.507019 2.062576 0.000000 34 H 2.468782 2.270596 0.966452 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945974 2.381130 0.106523 2 6 0 -0.289877 2.146445 -0.721968 3 6 0 -1.314400 1.274547 -0.471224 4 6 0 -2.420358 1.156066 -1.408269 5 6 0 -3.452590 0.293841 -1.219850 6 6 0 -3.495377 -0.543707 -0.064812 7 6 0 -2.441478 -0.441972 0.888045 8 6 0 -1.407221 0.422300 0.703368 9 1 0 -0.636951 0.490498 1.457183 10 1 0 -2.478760 -1.063285 1.771793 11 7 0 -4.532684 -1.421546 0.131257 12 8 0 -4.561753 -2.152191 1.173396 13 8 0 -5.471270 -1.504951 -0.725026 14 1 0 -4.252776 0.230848 -1.943663 15 1 0 -2.406787 1.782160 -2.293920 16 1 0 -0.342918 2.720271 -1.640968 17 6 0 1.911259 1.190367 0.148286 18 6 0 2.117784 0.418945 1.292536 19 6 0 3.005095 -0.650986 1.289143 20 6 0 3.716880 -0.970911 0.132734 21 6 0 3.528359 -0.207143 -1.021144 22 6 0 2.633827 0.860066 -0.997455 23 1 0 2.503357 1.445126 -1.902014 24 1 0 4.068713 -0.426513 -1.930866 25 8 0 4.570410 -2.035392 0.225099 26 6 0 5.337164 -2.390300 -0.923556 27 1 0 5.943378 -3.242727 -0.626356 28 1 0 4.693005 -2.677969 -1.758675 29 1 0 5.991453 -1.570937 -1.232447 30 1 0 3.157528 -1.244322 2.182680 31 1 0 1.582829 0.651401 2.204386 32 1 0 1.490512 3.205568 -0.364410 33 8 0 0.563141 2.808444 1.434617 34 1 0 1.361741 3.091306 1.899651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5510400 0.1538593 0.1364228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1430.1553639123 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.16D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999853 -0.014060 0.009725 -0.001484 Ang= -1.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20062188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1271 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1174. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1986 1910. Error on total polarization charges = 0.02387 SCF Done: E(RB3LYP) = -935.971248838 A.U. after 17 cycles NFock= 17 Conv=0.17D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140383 0.000714753 -0.000659728 2 6 0.000467562 -0.001035507 0.000553371 3 6 0.000062023 0.000394471 -0.000605311 4 6 0.001143302 -0.000023289 0.000487585 5 6 -0.001361869 -0.000494393 -0.001587575 6 6 0.002723119 0.000508192 0.002842392 7 6 -0.001746766 -0.000275209 -0.001831108 8 6 -0.000151229 0.000060933 0.001481792 9 1 0.000029060 -0.000163029 0.000070883 10 1 0.000293014 0.000024662 0.000487039 11 7 -0.003915039 0.000044387 -0.003386119 12 8 0.003176069 0.000663948 -0.000337285 13 8 -0.000435099 -0.000650083 0.002585183 14 1 0.000520601 0.000148665 0.000272581 15 1 -0.000263192 -0.000054013 -0.000166592 16 1 -0.000442232 0.000501975 -0.000234991 17 6 -0.001402273 0.000691258 0.000588455 18 6 0.001041462 -0.000850236 -0.000530040 19 6 -0.000824548 0.000654875 0.000297005 20 6 0.000298119 -0.000732889 -0.000026787 21 6 0.000156031 0.000779572 -0.000005011 22 6 0.000269264 -0.000433273 -0.000387922 23 1 0.000005295 0.000269834 0.000015012 24 1 -0.000138063 -0.000159474 -0.000022104 25 8 0.000308541 0.000306627 -0.000144560 26 6 -0.000247635 -0.000629541 0.000105744 27 1 0.000157630 0.000125366 -0.000030816 28 1 -0.000030064 0.000207331 0.000033246 29 1 -0.000055057 0.000130391 0.000029180 30 1 0.000088526 -0.000151257 -0.000117019 31 1 -0.000323083 0.000091310 -0.000067928 32 1 -0.000551548 -0.000452636 0.000476973 33 8 -0.000214780 -0.000018863 -0.000385645 34 1 0.000222477 -0.000194859 0.000200100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003915039 RMS 0.000944120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166431 RMS 0.000509149 Search for a local minimum. Step number 12 out of a maximum of 177 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 8 9 10 11 12 DE= 5.14D-05 DEPred=-7.11D-05 R=-7.23D-01 Trust test=-7.23D-01 RLast= 5.69D-01 DXMaxT set to 6.61D-02 ITU= -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00406 0.00855 0.01345 0.01465 Eigenvalues --- 0.01519 0.01531 0.01622 0.01832 0.01856 Eigenvalues --- 0.01928 0.01972 0.01985 0.02107 0.02152 Eigenvalues --- 0.02166 0.02177 0.02184 0.02190 0.02205 Eigenvalues --- 0.02213 0.02253 0.02261 0.02305 0.02319 Eigenvalues --- 0.02801 0.06085 0.06588 0.08537 0.10097 Eigenvalues --- 0.10122 0.10687 0.15746 0.15787 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16033 0.16079 0.16099 0.16544 Eigenvalues --- 0.20270 0.20833 0.22004 0.22052 0.22898 Eigenvalues --- 0.22911 0.23232 0.23974 0.24808 0.24970 Eigenvalues --- 0.25002 0.25106 0.25940 0.26398 0.28519 Eigenvalues --- 0.29994 0.33161 0.33883 0.34125 0.34247 Eigenvalues --- 0.34879 0.35217 0.35316 0.35375 0.35500 Eigenvalues --- 0.35545 0.35664 0.35738 0.35807 0.35831 Eigenvalues --- 0.35924 0.37233 0.38063 0.38399 0.40447 Eigenvalues --- 0.42468 0.42650 0.42911 0.43231 0.46154 Eigenvalues --- 0.46634 0.46909 0.47357 0.47680 0.49054 Eigenvalues --- 0.49829 0.51478 0.53101 0.54184 0.76940 Eigenvalues --- 0.80628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.70343966D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35998 0.20354 0.43647 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10587736 RMS(Int)= 0.00282519 Iteration 2 RMS(Cart)= 0.00459594 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00001333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84641 0.00066 -0.00031 0.00000 -0.00031 2.84610 R2 2.89778 -0.00047 -0.00141 0.00000 -0.00141 2.89637 R3 2.06836 0.00044 0.00147 0.00000 0.00147 2.06984 R4 2.73390 -0.00016 0.00109 0.00000 0.00109 2.73499 R5 2.58604 0.00028 -0.00031 0.00000 -0.00031 2.58574 R6 2.04985 0.00012 0.00009 0.00000 0.00009 2.04994 R7 2.74839 -0.00014 -0.00014 0.00000 -0.00014 2.74825 R8 2.74798 -0.00063 -0.00154 0.00000 -0.00153 2.74645 R9 2.56644 -0.00067 -0.00174 0.00000 -0.00174 2.56469 R10 2.04977 0.00020 0.00039 0.00000 0.00039 2.05015 R11 2.69737 0.00015 0.00161 0.00000 0.00161 2.69898 R12 2.04245 0.00015 0.00036 0.00000 0.00036 2.04281 R13 2.69178 0.00056 0.00215 0.00000 0.00214 2.69392 R14 2.59454 -0.00161 -0.00546 0.00000 -0.00546 2.58908 R15 2.57083 -0.00053 -0.00146 0.00000 -0.00146 2.56937 R16 2.04268 0.00013 0.00051 0.00000 0.00051 2.04319 R17 2.04073 -0.00010 0.00102 0.00000 0.00102 2.04175 R18 2.40578 0.00317 0.00453 0.00000 0.00453 2.41031 R19 2.40606 0.00270 0.00421 0.00000 0.00421 2.41028 R20 2.63686 0.00045 0.00067 0.00000 0.00066 2.63753 R21 2.63474 -0.00011 -0.00012 0.00000 -0.00012 2.63462 R22 2.62671 -0.00046 -0.00081 0.00000 -0.00081 2.62590 R23 2.04552 -0.00001 0.00027 0.00000 0.00027 2.04580 R24 2.63633 0.00005 0.00009 0.00000 0.00009 2.63642 R25 2.04727 0.00009 0.00025 0.00000 0.00025 2.04752 R26 2.63907 -0.00010 -0.00020 0.00000 -0.00020 2.63887 R27 2.58428 0.00001 -0.00009 0.00000 -0.00009 2.58418 R28 2.63187 -0.00011 -0.00045 0.00000 -0.00045 2.63142 R29 2.04204 0.00019 0.00046 0.00000 0.00046 2.04249 R30 2.05063 -0.00008 -0.00038 0.00000 -0.00038 2.05025 R31 2.69462 0.00019 0.00087 0.00000 0.00087 2.69549 R32 2.05490 0.00008 0.00007 0.00000 0.00007 2.05497 R33 2.06588 -0.00005 -0.00019 0.00000 -0.00019 2.06569 R34 2.06566 0.00002 -0.00001 0.00000 -0.00001 2.06564 R35 1.82633 -0.00025 -0.00026 0.00000 -0.00026 1.82606 A1 1.99377 0.00057 0.00812 0.00000 0.00813 2.00190 A2 1.86387 -0.00081 -0.00484 0.00000 -0.00484 1.85903 A3 1.91117 0.00045 -0.00184 0.00000 -0.00182 1.90934 A4 1.85819 -0.00010 -0.00103 0.00000 -0.00103 1.85716 A5 1.95081 -0.00044 0.00053 0.00000 0.00053 1.95135 A6 1.87984 0.00028 -0.00180 0.00000 -0.00179 1.87805 A7 2.23033 0.00170 -0.00078 0.00000 -0.00069 2.22964 A8 2.00831 -0.00123 -0.00016 0.00000 -0.00006 2.00825 A9 2.04392 -0.00046 0.00127 0.00000 0.00136 2.04528 A10 2.09804 -0.00057 -0.00012 0.00000 -0.00013 2.09791 A11 2.17632 0.00117 0.00101 0.00000 0.00100 2.17732 A12 2.00880 -0.00060 -0.00088 0.00000 -0.00087 2.00793 A13 2.14159 0.00035 0.00037 0.00000 0.00038 2.14197 A14 2.05955 -0.00043 -0.00158 0.00000 -0.00159 2.05796 A15 2.08202 0.00007 0.00122 0.00000 0.00122 2.08324 A16 2.10317 0.00056 0.00183 0.00000 0.00184 2.10501 A17 2.10226 0.00032 0.00297 0.00000 0.00297 2.10523 A18 2.07775 -0.00088 -0.00480 0.00000 -0.00481 2.07295 A19 2.06828 -0.00119 -0.00340 0.00000 -0.00340 2.06489 A20 2.10990 -0.00011 0.00029 0.00000 0.00029 2.11020 A21 2.10497 0.00130 0.00312 0.00000 0.00312 2.10808 A22 2.11420 0.00043 0.00112 0.00000 0.00113 2.11533 A23 2.07184 -0.00078 -0.00370 0.00000 -0.00371 2.06813 A24 2.09713 0.00035 0.00259 0.00000 0.00258 2.09971 A25 2.12999 0.00045 0.00117 0.00000 0.00118 2.13117 A26 2.07292 -0.00022 0.00024 0.00000 0.00023 2.07316 A27 2.08016 -0.00022 -0.00138 0.00000 -0.00138 2.07878 A28 2.09566 0.00112 0.00186 0.00000 0.00186 2.09753 A29 2.09762 -0.00060 -0.00055 0.00000 -0.00055 2.09706 A30 2.08990 -0.00052 -0.00131 0.00000 -0.00131 2.08858 A31 2.14695 0.00039 -0.00026 0.00000 -0.00024 2.14671 A32 2.08038 0.00013 0.00178 0.00000 0.00180 2.08218 A33 2.05579 -0.00052 -0.00175 0.00000 -0.00174 2.05404 A34 2.11534 0.00026 0.00109 0.00000 0.00109 2.11643 A35 2.09316 -0.00039 -0.00159 0.00000 -0.00159 2.09157 A36 2.07469 0.00013 0.00047 0.00000 0.00048 2.07517 A37 2.09929 0.00021 0.00050 0.00000 0.00050 2.09979 A38 2.10525 0.00009 0.00068 0.00000 0.00068 2.10593 A39 2.07863 -0.00030 -0.00117 0.00000 -0.00117 2.07746 A40 2.08357 -0.00042 -0.00152 0.00000 -0.00152 2.08205 A41 2.02746 0.00019 0.00078 0.00000 0.00078 2.02824 A42 2.17215 0.00023 0.00074 0.00000 0.00074 2.17290 A43 2.08487 0.00029 0.00109 0.00000 0.00109 2.08596 A44 2.11421 -0.00008 0.00012 0.00000 0.00012 2.11433 A45 2.08410 -0.00020 -0.00120 0.00000 -0.00120 2.08290 A46 2.12748 0.00019 0.00059 0.00000 0.00059 2.12807 A47 2.08860 -0.00036 -0.00190 0.00000 -0.00190 2.08670 A48 2.06711 0.00017 0.00131 0.00000 0.00131 2.06842 A49 2.06569 -0.00048 -0.00167 0.00000 -0.00167 2.06402 A50 1.84909 -0.00018 -0.00079 0.00000 -0.00079 1.84831 A51 1.94337 -0.00023 -0.00119 0.00000 -0.00119 1.94218 A52 1.94220 -0.00011 -0.00056 0.00000 -0.00056 1.94165 A53 1.90816 0.00021 0.00108 0.00000 0.00108 1.90923 A54 1.90831 0.00021 0.00109 0.00000 0.00109 1.90940 A55 1.91142 0.00011 0.00042 0.00000 0.00042 1.91183 A56 1.88547 -0.00020 0.00103 0.00000 0.00103 1.88650 D1 1.17176 0.00042 -0.05976 0.00000 -0.05976 1.11200 D2 -1.93048 0.00007 -0.09502 0.00000 -0.09503 -2.02551 D3 -3.06204 0.00008 -0.05962 0.00000 -0.05961 -3.12165 D4 0.11891 -0.00027 -0.09488 0.00000 -0.09488 0.02403 D5 -1.03129 0.00020 -0.06526 0.00000 -0.06526 -1.09655 D6 2.14966 -0.00015 -0.10052 0.00000 -0.10053 2.04913 D7 -1.92152 -0.00062 -0.10384 0.00000 -0.10383 -2.02535 D8 1.23283 -0.00056 -0.09157 0.00000 -0.09157 1.14126 D9 2.30902 0.00013 -0.10179 0.00000 -0.10179 2.20724 D10 -0.81981 0.00019 -0.08953 0.00000 -0.08953 -0.90934 D11 0.26070 0.00009 -0.09929 0.00000 -0.09930 0.16140 D12 -2.86814 0.00014 -0.08703 0.00000 -0.08704 -2.95517 D13 -2.98176 0.00031 0.03645 0.00000 0.03645 -2.94531 D14 1.07410 -0.00045 0.02677 0.00000 0.02677 1.10087 D15 -0.96115 -0.00026 0.02881 0.00000 0.02881 -0.93235 D16 -3.11341 0.00000 -0.01558 0.00000 -0.01557 -3.12898 D17 0.03506 0.00007 -0.01550 0.00000 -0.01550 0.01956 D18 -0.01186 0.00035 0.02032 0.00000 0.02031 0.00845 D19 3.13661 0.00041 0.02039 0.00000 0.02039 -3.12619 D20 3.12428 0.00014 0.01219 0.00000 0.01219 3.13646 D21 -0.01013 0.00007 0.01000 0.00000 0.01000 -0.00013 D22 -0.02356 0.00009 0.01213 0.00000 0.01213 -0.01143 D23 3.12522 0.00002 0.00995 0.00000 0.00994 3.13517 D24 -3.12280 -0.00016 -0.01299 0.00000 -0.01299 -3.13579 D25 0.03450 -0.00015 -0.01524 0.00000 -0.01524 0.01925 D26 0.02535 -0.00010 -0.01292 0.00000 -0.01292 0.01243 D27 -3.10054 -0.00009 -0.01518 0.00000 -0.01517 -3.11571 D28 0.00540 0.00001 -0.00186 0.00000 -0.00187 0.00354 D29 -3.13424 -0.00006 -0.00275 0.00000 -0.00275 -3.13699 D30 3.13972 0.00008 0.00034 0.00000 0.00034 3.14006 D31 0.00008 0.00001 -0.00055 0.00000 -0.00055 -0.00047 D32 0.01236 -0.00011 -0.00828 0.00000 -0.00828 0.00408 D33 -3.13758 -0.00005 -0.00646 0.00000 -0.00646 3.13915 D34 -3.13115 -0.00004 -0.00740 0.00000 -0.00740 -3.13855 D35 0.00210 0.00002 -0.00558 0.00000 -0.00558 -0.00349 D36 -0.01050 0.00010 0.00746 0.00000 0.00746 -0.00304 D37 3.12464 0.00007 0.00864 0.00000 0.00865 3.13329 D38 3.13942 0.00005 0.00565 0.00000 0.00565 -3.13811 D39 -0.00863 0.00002 0.00684 0.00000 0.00684 -0.00179 D40 -3.12989 -0.00041 -0.00109 0.00000 -0.00109 -3.13098 D41 0.00728 0.00014 -0.00207 0.00000 -0.00207 0.00520 D42 0.00318 -0.00037 0.00074 0.00000 0.00074 0.00393 D43 3.14035 0.00019 -0.00024 0.00000 -0.00024 3.14011 D44 -0.00915 0.00001 0.00353 0.00000 0.00353 -0.00562 D45 3.11667 -0.00000 0.00580 0.00000 0.00581 3.12248 D46 3.13899 0.00004 0.00234 0.00000 0.00234 3.14133 D47 -0.01838 0.00003 0.00461 0.00000 0.00462 -0.01376 D48 -3.13870 -0.00002 0.01294 0.00000 0.01295 -3.12575 D49 0.00128 -0.00012 0.01999 0.00000 0.02000 0.02128 D50 -0.00970 -0.00007 0.00090 0.00000 0.00090 -0.00880 D51 3.13028 -0.00017 0.00795 0.00000 0.00795 3.13823 D52 3.13823 0.00009 -0.01270 0.00000 -0.01270 3.12553 D53 -0.00283 0.00002 -0.01533 0.00000 -0.01533 -0.01815 D54 0.00873 0.00013 -0.00110 0.00000 -0.00110 0.00763 D55 -3.13233 0.00006 -0.00373 0.00000 -0.00373 -3.13605 D56 0.00611 -0.00008 -0.00091 0.00000 -0.00090 0.00520 D57 -3.14053 -0.00000 0.00234 0.00000 0.00234 -3.13819 D58 -3.13389 0.00002 -0.00789 0.00000 -0.00789 3.14141 D59 0.00266 0.00010 -0.00464 0.00000 -0.00464 -0.00198 D60 -0.00117 0.00017 0.00106 0.00000 0.00106 -0.00011 D61 3.13694 0.00014 0.00281 0.00000 0.00281 3.13975 D62 -3.13779 0.00009 -0.00214 0.00000 -0.00214 -3.13993 D63 0.00032 0.00006 -0.00039 0.00000 -0.00039 -0.00007 D64 0.00016 -0.00010 -0.00123 0.00000 -0.00123 -0.00108 D65 3.13583 -0.00009 0.00177 0.00000 0.00177 3.13760 D66 -3.13765 -0.00007 -0.00313 0.00000 -0.00313 -3.14078 D67 -0.00197 -0.00006 -0.00013 0.00000 -0.00013 -0.00210 D68 -3.12474 -0.00009 -0.00446 0.00000 -0.00446 -3.12919 D69 0.01318 -0.00013 -0.00262 0.00000 -0.00262 0.01056 D70 -0.00408 -0.00005 0.00127 0.00000 0.00127 -0.00281 D71 3.13698 0.00002 0.00388 0.00000 0.00388 3.14086 D72 -3.13986 -0.00006 -0.00168 0.00000 -0.00168 -3.14154 D73 0.00120 0.00001 0.00093 0.00000 0.00093 0.00213 D74 3.13181 0.00006 0.00146 0.00000 0.00146 3.13327 D75 -1.07848 0.00007 0.00163 0.00000 0.00163 -1.07685 D76 1.05937 -0.00003 0.00093 0.00000 0.00093 1.06029 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.375885 0.001800 NO RMS Displacement 0.107029 0.001200 NO Predicted change in Energy=-8.284984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117889 -0.098227 0.051553 2 6 0 0.079899 -0.232681 1.551148 3 6 0 1.108730 -0.051172 2.434802 4 6 0 0.890849 -0.240443 3.860188 5 6 0 1.875229 -0.079855 4.780589 6 6 0 3.193487 0.294022 4.377758 7 6 0 3.443847 0.497756 2.989220 8 6 0 2.459153 0.338733 2.065236 9 1 0 2.681840 0.519217 1.023503 10 1 0 4.438798 0.788469 2.681688 11 7 0 4.191086 0.460569 5.301982 12 8 0 5.360557 0.805954 4.927947 13 8 0 3.953309 0.276691 6.541520 14 1 0 1.676373 -0.233485 5.831986 15 1 0 -0.102906 -0.526186 4.188514 16 1 0 -0.884322 -0.510358 1.963370 17 6 0 1.032075 -1.102766 -0.658596 18 6 0 2.162055 -0.721535 -1.383745 19 6 0 2.955672 -1.661850 -2.029406 20 6 0 2.631158 -3.017392 -1.969423 21 6 0 1.501027 -3.418366 -1.253851 22 6 0 0.719559 -2.460691 -0.612613 23 1 0 -0.155188 -2.790240 -0.061868 24 1 0 1.219878 -4.460094 -1.190794 25 8 0 3.467890 -3.868819 -2.636492 26 6 0 3.168327 -5.263262 -2.616895 27 1 0 3.945515 -5.743258 -3.206911 28 1 0 3.189293 -5.659237 -1.598235 29 1 0 2.193245 -5.465345 -3.067704 30 1 0 3.832593 -1.355321 -2.587100 31 1 0 2.435146 0.324241 -1.445148 32 1 0 -0.898181 -0.298881 -0.304881 33 8 0 0.443594 1.267288 -0.300518 34 1 0 0.289526 1.377730 -1.248054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506090 0.000000 3 C 2.581445 1.368313 0.000000 4 C 3.888881 2.447318 1.454311 0.000000 5 C 5.045034 3.698088 2.468008 1.357178 0.000000 6 C 5.322520 4.238110 2.870619 2.419850 1.428237 7 C 4.477397 3.730648 2.462006 2.796663 2.450143 8 C 3.118873 2.500330 1.453358 2.452932 2.808794 9 H 2.810652 2.759321 2.189014 3.439697 3.889113 10 H 5.135572 4.617452 3.443153 3.877559 3.425092 11 N 6.668598 5.608138 4.240698 3.669026 2.434564 12 O 7.216809 6.353494 5.002847 4.713104 3.599150 13 O 7.547893 6.337711 5.006422 4.103125 2.747075 14 H 5.988370 4.568841 3.449104 2.122519 1.081010 15 H 4.164895 2.659938 2.183852 1.084895 2.112530 16 H 2.197572 1.084783 2.098894 2.611897 3.967012 17 C 1.532692 2.558643 3.268155 4.602494 5.598391 18 C 2.574336 3.631521 4.017484 5.417218 6.204276 19 C 3.850756 4.809673 5.092606 6.400876 7.074327 20 C 4.349988 5.163134 5.523898 6.687637 7.400217 21 C 3.826287 4.476182 5.009795 6.051851 6.906529 22 C 2.526729 3.170970 3.904353 4.996478 6.007544 23 H 2.708204 3.032852 3.915781 4.793556 5.909160 24 H 4.667300 5.166122 5.709281 6.589851 7.434608 25 O 5.715370 6.498947 6.771860 7.874840 8.479735 26 C 6.565316 7.226182 7.545029 8.506951 9.124833 27 H 7.558749 8.243092 8.501536 9.463395 10.008015 28 H 6.563547 7.002460 7.214188 8.027487 8.575877 29 H 6.545443 7.292516 7.795319 8.774481 9.523672 30 H 4.726712 5.698081 5.860012 7.173865 7.729226 31 H 2.790748 3.851641 4.117563 5.554306 6.263912 32 H 1.095310 2.099016 3.405130 4.533414 5.796705 33 O 1.447297 2.410569 3.108491 4.448007 5.448121 34 H 1.974053 3.236185 4.034387 5.392050 6.401839 6 7 8 9 10 6 C 0.000000 7 C 1.425561 0.000000 8 C 2.426727 1.359653 0.000000 9 H 3.400518 2.108355 1.080449 0.000000 10 H 2.161464 1.081211 2.121620 2.430839 0.000000 11 N 1.370084 2.430764 3.673004 4.537251 2.652323 12 O 2.293681 2.743616 4.102628 4.743673 2.428091 13 O 2.293359 3.595450 4.719478 5.667801 3.923763 14 H 2.166721 3.426368 3.889549 4.969812 4.312744 15 H 3.402171 3.881523 3.438102 4.343383 4.962451 16 H 4.806748 4.560889 3.451110 3.828953 5.526169 17 C 5.655756 4.656702 3.396134 2.860421 5.132254 18 C 5.940550 4.717254 3.620484 2.757623 4.898104 19 C 6.703264 5.485328 4.584207 3.761953 5.513451 20 C 7.181113 6.132281 5.250870 4.633333 6.275745 21 C 6.954227 6.092144 5.103933 4.699491 6.466562 22 C 6.213901 5.398830 4.246627 3.925210 5.936514 23 H 6.358976 5.750922 4.598893 4.492133 6.437310 24 H 7.583240 6.855570 5.930116 5.642161 7.273581 25 O 8.161142 7.121530 6.389623 5.767867 7.135547 26 C 8.933600 8.043244 7.335368 6.850272 8.143250 27 H 9.723245 8.808744 8.185073 7.662367 8.808086 28 H 8.435271 7.682324 7.066099 6.730847 7.839127 29 H 9.466028 8.591211 7.752747 7.265788 8.786820 30 H 7.185961 5.889004 5.138131 4.227834 5.720442 31 H 5.872157 4.550956 3.510495 2.488596 4.610955 32 H 6.246631 5.508079 4.158809 3.905180 6.211704 33 O 5.513205 4.518415 3.243684 2.705990 5.008440 34 H 6.423174 5.355238 4.094470 3.408838 5.745133 11 12 13 14 15 11 N 0.000000 12 O 1.275482 0.000000 13 O 1.275463 2.205467 0.000000 14 H 2.662029 3.933311 2.438884 0.000000 15 H 4.544432 5.671930 4.757534 2.439776 0.000000 16 H 6.152138 7.037039 6.706831 4.647581 2.358417 17 C 6.924728 7.320412 7.891653 6.580154 5.011497 18 C 7.086133 7.238861 8.186262 7.248507 6.018163 19 C 7.731763 7.763910 8.843868 8.091868 7.021907 20 C 8.209928 8.345137 9.221455 8.338090 7.183412 21 C 8.078459 8.423508 8.968553 7.770669 6.368410 22 C 7.454374 7.931434 8.314567 6.885405 5.241143 23 H 7.630776 8.261617 8.360057 6.680504 4.816059 24 H 8.671629 9.072788 9.470875 8.209267 6.794288 25 O 9.071162 9.091558 10.082500 9.388307 8.396695 26 C 9.824301 9.928036 10.732374 9.945259 8.913722 27 H 10.533235 10.538996 11.457389 10.826277 9.914629 28 H 9.277317 9.439499 10.103196 9.323942 8.406738 29 H 10.447941 10.643847 11.331636 10.336537 9.073053 30 H 8.103308 7.967542 9.274144 8.762923 7.879377 31 H 6.973211 7.028970 8.129818 7.337811 6.237234 32 H 7.610145 8.232554 8.410794 6.655355 4.568888 33 O 6.788409 7.192093 7.753249 6.432703 4.864835 34 H 7.678953 8.011571 8.678309 7.392315 5.773662 16 17 18 19 20 16 H 0.000000 17 C 3.301246 0.000000 18 C 4.530804 1.395720 0.000000 19 C 5.658069 2.427328 1.389568 0.000000 20 C 5.840435 2.818001 2.415374 1.395135 0.000000 21 C 4.949435 2.436442 2.779699 2.408906 1.396432 22 C 3.607204 1.394181 2.387489 2.765077 2.409370 23 H 3.135456 2.147846 3.375872 3.849925 3.384389 24 H 5.475109 3.404432 3.860279 3.398003 2.163185 25 O 7.167966 4.182860 3.630423 2.345556 1.367490 26 C 7.745507 5.070329 4.812538 3.655206 2.398271 27 H 8.800135 6.042864 5.632261 4.361674 3.269443 28 H 7.469292 5.128151 5.047982 4.027355 2.725553 29 H 7.702922 5.117051 5.033927 4.015710 2.718541 30 H 6.608330 3.409665 2.154170 1.083501 2.141833 31 H 4.830468 2.150261 1.082588 2.134681 3.388185 32 H 2.278130 2.120668 3.272251 4.436649 4.755758 33 O 3.169948 2.468134 2.842869 4.228409 5.092068 34 H 3.905898 2.655504 2.816326 4.117996 5.031969 21 22 23 24 25 21 C 0.000000 22 C 1.392487 0.000000 23 H 2.135044 1.084944 0.000000 24 H 1.080842 2.140613 2.440019 0.000000 25 O 2.446049 3.692186 4.573698 2.737373 0.000000 26 C 2.835739 4.227057 4.867212 2.544660 1.426392 27 H 3.898088 5.283221 5.952090 3.624960 2.016687 28 H 2.826719 4.159535 4.666596 2.341484 2.088346 29 H 2.821232 4.150562 4.659010 2.341103 2.087956 30 H 3.386726 3.848562 4.933375 4.291337 2.540299 31 H 3.862160 3.375234 4.280570 4.942817 4.479689 32 H 4.048201 2.717573 2.611123 4.752548 6.102741 33 O 4.897179 3.751185 4.108409 5.847915 6.401776 34 H 4.946747 3.914357 4.356235 5.911770 6.289359 26 27 28 29 30 26 C 0.000000 27 H 1.087445 0.000000 28 H 1.093116 1.779542 0.000000 29 H 1.093092 1.779625 1.785789 0.000000 30 H 3.964106 4.432934 4.462665 4.450926 0.000000 31 H 5.755930 6.496119 6.032759 6.017517 2.465328 32 H 6.821068 7.843750 6.863936 6.624383 5.357687 33 O 7.445660 8.358129 7.563046 7.486450 4.857144 34 H 7.366410 8.240865 7.619067 7.332322 4.670754 31 32 33 34 31 H 0.000000 32 H 3.577647 0.000000 33 O 2.483102 2.062343 0.000000 34 H 2.398410 2.260806 0.966312 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949770 2.407742 0.062374 2 6 0 -0.306155 2.176029 -0.735916 3 6 0 -1.309684 1.282304 -0.478103 4 6 0 -2.450507 1.184563 -1.374758 5 6 0 -3.470820 0.312994 -1.171636 6 6 0 -3.467285 -0.560100 -0.041346 7 6 0 -2.369976 -0.487245 0.865753 8 6 0 -1.347166 0.385859 0.665239 9 1 0 -0.541231 0.425173 1.383775 10 1 0 -2.368076 -1.141370 1.726645 11 7 0 -4.495491 -1.440308 0.171152 12 8 0 -4.483847 -2.205648 1.191434 13 8 0 -5.472166 -1.494267 -0.647383 14 1 0 -4.300700 0.266028 -1.862777 15 1 0 -2.473146 1.837528 -2.240854 16 1 0 -0.410484 2.797205 -1.619099 17 6 0 1.902420 1.208459 0.120036 18 6 0 2.212865 0.540640 1.305647 19 6 0 3.096400 -0.531779 1.319163 20 6 0 3.700385 -0.961370 0.137192 21 6 0 3.407315 -0.302329 -1.058549 22 6 0 2.518159 0.769290 -1.051177 23 1 0 2.302729 1.269944 -1.989281 24 1 0 3.860929 -0.607742 -1.990845 25 8 0 4.556690 -2.021861 0.247323 26 6 0 5.210374 -2.487359 -0.931915 27 1 0 5.839358 -3.316413 -0.616344 28 1 0 4.488259 -2.841039 -1.672431 29 1 0 5.834185 -1.706007 -1.373726 30 1 0 3.328044 -1.045209 2.244746 31 1 0 1.757083 0.854751 2.236020 32 1 0 1.495430 3.212321 -0.442218 33 8 0 0.598592 2.879391 1.384829 34 1 0 1.405351 3.189876 1.816682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5400715 0.1564383 0.1375340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1431.3928334900 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.42D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999946 0.009094 -0.005066 0.000484 Ang= 1.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20436300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1287 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1727 1341. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -935.971335867 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379588 0.000118038 -0.000239917 2 6 0.000161258 -0.000364891 0.000227636 3 6 -0.000005969 0.000027132 -0.000223436 4 6 0.000372556 -0.000057108 0.000138129 5 6 -0.000380352 -0.000193675 -0.000539920 6 6 0.000806013 0.000058068 0.000850466 7 6 -0.000593204 -0.000152908 -0.000587473 8 6 -0.000115458 0.000095286 0.000497013 9 1 0.000009706 -0.000032474 0.000043475 10 1 0.000073073 0.000022353 0.000161810 11 7 -0.001402306 0.000583277 -0.001150021 12 8 0.001144294 -0.000071829 0.000053849 13 8 0.000011173 -0.000300457 0.000832712 14 1 0.000156188 0.000058450 0.000087462 15 1 -0.000106501 0.000033464 -0.000057959 16 1 -0.000145158 0.000206160 -0.000034778 17 6 -0.000433265 0.000307724 0.000026183 18 6 0.000409581 -0.000364768 -0.000129080 19 6 -0.000297547 0.000123590 0.000095442 20 6 0.000261095 -0.000208480 0.000017874 21 6 -0.000038585 0.000257665 0.000025469 22 6 0.000097681 -0.000051264 -0.000099390 23 1 -0.000045120 0.000079862 -0.000036629 24 1 -0.000047570 -0.000030673 -0.000006894 25 8 0.000029607 0.000170246 -0.000107339 26 6 -0.000049633 -0.000314550 0.000058842 27 1 0.000055516 0.000041722 -0.000006303 28 1 -0.000016640 0.000079128 0.000003862 29 1 -0.000006720 0.000040113 -0.000012536 30 1 0.000030725 -0.000055704 -0.000040766 31 1 -0.000182011 0.000053304 -0.000034992 32 1 -0.000141939 -0.000182474 0.000297398 33 8 -0.000095263 0.000114382 -0.000106405 34 1 0.000105185 -0.000088709 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402306 RMS 0.000323667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011079 RMS 0.000187705 Search for a local minimum. Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -8.70D-05 DEPred=-8.28D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.1125D-01 9.5816D-01 Trust test= 1.05D+00 RLast= 3.19D-01 DXMaxT set to 1.11D-01 ITU= 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00067 0.00409 0.00853 0.01333 0.01462 Eigenvalues --- 0.01517 0.01530 0.01597 0.01831 0.01856 Eigenvalues --- 0.01929 0.01971 0.01986 0.02097 0.02153 Eigenvalues --- 0.02167 0.02174 0.02184 0.02190 0.02205 Eigenvalues --- 0.02213 0.02245 0.02267 0.02306 0.02310 Eigenvalues --- 0.02820 0.06015 0.06588 0.08575 0.10021 Eigenvalues --- 0.10112 0.10694 0.15725 0.15731 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16011 0.16033 0.16072 0.16114 0.16552 Eigenvalues --- 0.20256 0.20871 0.22000 0.22053 0.22877 Eigenvalues --- 0.22892 0.23143 0.23967 0.24773 0.24971 Eigenvalues --- 0.25009 0.25126 0.25863 0.26305 0.28490 Eigenvalues --- 0.30031 0.33141 0.33886 0.34128 0.34247 Eigenvalues --- 0.34887 0.35235 0.35319 0.35408 0.35500 Eigenvalues --- 0.35543 0.35649 0.35726 0.35807 0.35829 Eigenvalues --- 0.35922 0.37241 0.37963 0.38346 0.40267 Eigenvalues --- 0.42465 0.42658 0.42927 0.43204 0.46226 Eigenvalues --- 0.46628 0.46940 0.47336 0.47827 0.49067 Eigenvalues --- 0.49844 0.51508 0.53263 0.54239 0.77102 Eigenvalues --- 0.80678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.06772108D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.81677 -0.25570 -0.36296 -0.73167 -0.24355 RFO-DIIS coefs: 0.77711 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01673766 RMS(Int)= 0.00007293 Iteration 2 RMS(Cart)= 0.00011566 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84610 0.00032 -0.00008 0.00044 0.00036 2.84645 R2 2.89637 -0.00010 -0.00017 -0.00027 -0.00044 2.89592 R3 2.06984 0.00007 0.00030 -0.00012 0.00018 2.07002 R4 2.73499 0.00005 0.00046 -0.00017 0.00030 2.73529 R5 2.58574 0.00005 0.00022 -0.00045 -0.00023 2.58551 R6 2.04994 0.00006 0.00005 0.00007 0.00012 2.05006 R7 2.74825 -0.00006 -0.00013 0.00006 -0.00007 2.74818 R8 2.74645 -0.00025 -0.00042 -0.00019 -0.00061 2.74584 R9 2.56469 -0.00018 -0.00018 -0.00026 -0.00044 2.56426 R10 2.05015 0.00007 0.00011 0.00003 0.00014 2.05030 R11 2.69898 0.00004 0.00004 0.00035 0.00039 2.69936 R12 2.04281 0.00005 0.00010 0.00002 0.00013 2.04294 R13 2.69392 0.00016 0.00013 0.00035 0.00048 2.69440 R14 2.58908 -0.00033 -0.00031 -0.00085 -0.00116 2.58793 R15 2.56937 -0.00016 -0.00019 -0.00020 -0.00040 2.56898 R16 2.04319 0.00003 0.00009 0.00004 0.00013 2.04332 R17 2.04175 -0.00005 0.00012 0.00007 0.00019 2.04195 R18 2.41031 0.00101 0.00044 0.00077 0.00121 2.41153 R19 2.41028 0.00085 0.00039 0.00076 0.00114 2.41142 R20 2.63753 0.00012 0.00011 0.00015 0.00025 2.63778 R21 2.63462 -0.00010 -0.00005 -0.00010 -0.00016 2.63446 R22 2.62590 -0.00011 -0.00016 -0.00005 -0.00021 2.62569 R23 2.04580 0.00001 0.00005 0.00007 0.00011 2.04591 R24 2.63642 -0.00004 -0.00007 -0.00003 -0.00010 2.63632 R25 2.04752 0.00003 0.00006 0.00002 0.00008 2.04760 R26 2.63887 0.00005 -0.00002 0.00017 0.00015 2.63903 R27 2.58418 0.00003 0.00017 -0.00018 -0.00001 2.58417 R28 2.63142 -0.00002 -0.00006 -0.00006 -0.00012 2.63130 R29 2.04249 0.00004 0.00009 -0.00001 0.00008 2.04257 R30 2.05025 -0.00001 -0.00006 0.00002 -0.00004 2.05021 R31 2.69549 0.00014 -0.00001 0.00047 0.00046 2.69595 R32 2.05497 0.00003 0.00006 -0.00003 0.00002 2.05500 R33 2.06569 -0.00003 -0.00000 -0.00007 -0.00007 2.06562 R34 2.06564 0.00000 0.00005 -0.00009 -0.00004 2.06561 R35 1.82606 -0.00002 -0.00006 0.00006 -0.00000 1.82606 A1 2.00190 0.00037 0.00170 0.00077 0.00247 2.00437 A2 1.85903 -0.00038 -0.00133 -0.00146 -0.00280 1.85624 A3 1.90934 0.00013 0.00026 -0.00022 0.00005 1.90939 A4 1.85716 -0.00005 -0.00022 -0.00014 -0.00037 1.85679 A5 1.95135 -0.00023 -0.00016 0.00014 -0.00001 1.95133 A6 1.87805 0.00014 -0.00046 0.00085 0.00038 1.87843 A7 2.22964 0.00067 0.00059 0.00037 0.00094 2.23059 A8 2.00825 -0.00042 -0.00046 -0.00020 -0.00067 2.00759 A9 2.04528 -0.00025 -0.00010 -0.00017 -0.00028 2.04500 A10 2.09791 -0.00020 -0.00015 -0.00005 -0.00019 2.09772 A11 2.17732 0.00043 0.00053 0.00010 0.00063 2.17795 A12 2.00793 -0.00023 -0.00038 -0.00006 -0.00045 2.00749 A13 2.14197 0.00013 0.00018 0.00004 0.00021 2.14218 A14 2.05796 -0.00016 -0.00035 -0.00021 -0.00056 2.05741 A15 2.08324 0.00003 0.00018 0.00017 0.00035 2.08359 A16 2.10501 0.00021 0.00037 0.00023 0.00060 2.10560 A17 2.10523 0.00008 0.00056 0.00010 0.00067 2.10590 A18 2.07295 -0.00028 -0.00094 -0.00033 -0.00126 2.07168 A19 2.06489 -0.00045 -0.00074 -0.00050 -0.00124 2.06365 A20 2.11020 -0.00002 0.00010 0.00009 0.00019 2.11039 A21 2.10808 0.00047 0.00064 0.00041 0.00105 2.10913 A22 2.11533 0.00018 0.00031 0.00023 0.00054 2.11587 A23 2.06813 -0.00027 -0.00078 -0.00044 -0.00122 2.06690 A24 2.09971 0.00009 0.00047 0.00021 0.00068 2.10040 A25 2.13117 0.00016 0.00030 0.00007 0.00036 2.13153 A26 2.07316 -0.00007 0.00007 0.00005 0.00012 2.07328 A27 2.07878 -0.00009 -0.00036 -0.00011 -0.00047 2.07831 A28 2.09753 0.00056 0.00056 0.00063 0.00118 2.09871 A29 2.09706 -0.00013 -0.00016 0.00011 -0.00005 2.09701 A30 2.08858 -0.00042 -0.00039 -0.00073 -0.00112 2.08747 A31 2.14671 0.00024 0.00001 0.00060 0.00060 2.14731 A32 2.08218 -0.00004 0.00037 -0.00035 0.00002 2.08220 A33 2.05404 -0.00020 -0.00041 -0.00023 -0.00064 2.05340 A34 2.11643 0.00012 0.00029 0.00006 0.00036 2.11679 A35 2.09157 -0.00020 -0.00054 -0.00031 -0.00085 2.09072 A36 2.07517 0.00008 0.00025 0.00025 0.00049 2.07567 A37 2.09979 0.00009 0.00009 0.00019 0.00028 2.10008 A38 2.10593 0.00003 0.00017 0.00001 0.00018 2.10611 A39 2.07746 -0.00011 -0.00027 -0.00020 -0.00046 2.07700 A40 2.08205 -0.00020 -0.00034 -0.00031 -0.00065 2.08140 A41 2.02824 0.00002 0.00006 0.00000 0.00007 2.02830 A42 2.17290 0.00017 0.00027 0.00030 0.00058 2.17347 A43 2.08596 0.00011 0.00025 0.00012 0.00037 2.08632 A44 2.11433 -0.00003 0.00001 0.00002 0.00003 2.11436 A45 2.08290 -0.00008 -0.00025 -0.00014 -0.00040 2.08250 A46 2.12807 0.00008 0.00012 0.00015 0.00027 2.12834 A47 2.08670 -0.00012 -0.00045 -0.00002 -0.00047 2.08623 A48 2.06842 0.00004 0.00033 -0.00013 0.00020 2.06862 A49 2.06402 0.00001 -0.00015 0.00024 0.00009 2.06411 A50 1.84831 -0.00007 -0.00010 -0.00027 -0.00036 1.84794 A51 1.94218 -0.00009 -0.00021 -0.00012 -0.00033 1.94185 A52 1.94165 -0.00003 0.00000 -0.00016 -0.00016 1.94149 A53 1.90923 0.00007 0.00014 0.00018 0.00032 1.90956 A54 1.90940 0.00006 0.00015 0.00012 0.00027 1.90967 A55 1.91183 0.00005 0.00002 0.00024 0.00026 1.91209 A56 1.88650 -0.00010 -0.00008 -0.00020 -0.00027 1.88623 D1 1.11200 0.00015 -0.01045 0.00164 -0.00880 1.10320 D2 -2.02551 0.00001 -0.01782 -0.00101 -0.01883 -2.04434 D3 -3.12165 0.00005 -0.01065 0.00093 -0.00973 -3.13138 D4 0.02403 -0.00009 -0.01803 -0.00173 -0.01975 0.00427 D5 -1.09655 0.00007 -0.01179 0.00103 -0.01075 -1.10730 D6 2.04913 -0.00007 -0.01916 -0.00162 -0.02078 2.02835 D7 -2.02535 -0.00021 -0.01357 -0.00054 -0.01411 -2.03946 D8 1.14126 -0.00019 -0.01162 -0.00137 -0.01299 1.12827 D9 2.20724 0.00009 -0.01273 0.00093 -0.01181 2.19543 D10 -0.90934 0.00011 -0.01078 0.00009 -0.01069 -0.92003 D11 0.16140 0.00007 -0.01196 -0.00009 -0.01204 0.14936 D12 -2.95517 0.00009 -0.01000 -0.00092 -0.01092 -2.96609 D13 -2.94531 0.00017 0.00425 -0.00320 0.00105 -2.94426 D14 1.10087 -0.00024 0.00191 -0.00416 -0.00224 1.09862 D15 -0.93235 -0.00014 0.00255 -0.00457 -0.00202 -0.93437 D16 -3.12898 -0.00003 -0.00494 -0.00016 -0.00510 -3.13408 D17 0.01956 0.00002 -0.00423 0.00040 -0.00382 0.01573 D18 0.00845 0.00011 0.00257 0.00254 0.00511 0.01356 D19 -3.12619 0.00016 0.00328 0.00311 0.00639 -3.11981 D20 3.13646 0.00006 0.00265 0.00057 0.00322 3.13969 D21 -0.00013 0.00001 0.00138 -0.00009 0.00129 0.00117 D22 -0.01143 0.00002 0.00201 0.00006 0.00207 -0.00936 D23 3.13517 -0.00003 0.00074 -0.00060 0.00014 3.13531 D24 -3.13579 -0.00006 -0.00218 -0.00050 -0.00268 -3.13847 D25 0.01925 -0.00006 -0.00287 -0.00075 -0.00362 0.01563 D26 0.01243 -0.00001 -0.00150 0.00004 -0.00146 0.01097 D27 -3.11571 -0.00001 -0.00219 -0.00021 -0.00240 -3.11811 D28 0.00354 0.00000 -0.00071 -0.00010 -0.00081 0.00273 D29 -3.13699 -0.00003 -0.00089 -0.00054 -0.00144 -3.13843 D30 3.14006 0.00005 0.00058 0.00057 0.00115 3.14120 D31 -0.00047 0.00002 0.00039 0.00012 0.00051 0.00004 D32 0.00408 -0.00003 -0.00116 0.00003 -0.00113 0.00295 D33 3.13915 -0.00000 -0.00062 0.00036 -0.00026 3.13889 D34 -3.13855 -0.00000 -0.00098 0.00047 -0.00051 -3.13907 D35 -0.00349 0.00003 -0.00044 0.00080 0.00035 -0.00313 D36 -0.00304 0.00005 0.00166 0.00007 0.00173 -0.00131 D37 3.13329 0.00001 0.00117 -0.00022 0.00094 3.13423 D38 -3.13811 0.00002 0.00112 -0.00026 0.00086 -3.13725 D39 -0.00179 -0.00002 0.00063 -0.00055 0.00008 -0.00171 D40 -3.13098 -0.00039 -0.00441 -0.00106 -0.00547 -3.13645 D41 0.00520 0.00021 -0.00105 0.00116 0.00011 0.00531 D42 0.00393 -0.00035 -0.00386 -0.00073 -0.00458 -0.00066 D43 3.14011 0.00024 -0.00050 0.00149 0.00099 3.14110 D44 -0.00562 -0.00003 -0.00027 -0.00011 -0.00038 -0.00600 D45 3.12248 -0.00003 0.00042 0.00015 0.00057 3.12305 D46 3.14133 0.00001 0.00023 0.00020 0.00043 -3.14143 D47 -0.01376 0.00001 0.00093 0.00045 0.00138 -0.01238 D48 -3.12575 -0.00001 0.00178 -0.00148 0.00030 -3.12545 D49 0.02128 -0.00007 0.00254 -0.00281 -0.00027 0.02101 D50 -0.00880 -0.00003 -0.00014 -0.00066 -0.00080 -0.00959 D51 3.13823 -0.00009 0.00062 -0.00199 -0.00137 3.13687 D52 3.12553 0.00004 -0.00159 0.00141 -0.00018 3.12535 D53 -0.01815 0.00004 -0.00223 0.00271 0.00048 -0.01767 D54 0.00763 0.00005 0.00025 0.00061 0.00086 0.00849 D55 -3.13605 0.00005 -0.00038 0.00191 0.00153 -3.13453 D56 0.00520 -0.00003 -0.00024 -0.00028 -0.00052 0.00468 D57 -3.13819 -0.00001 0.00029 -0.00009 0.00020 -3.13799 D58 3.14141 0.00003 -0.00100 0.00104 0.00004 3.14145 D59 -0.00198 0.00005 -0.00046 0.00122 0.00076 -0.00122 D60 -0.00011 0.00006 0.00051 0.00129 0.00180 0.00169 D61 3.13975 0.00003 0.00043 0.00043 0.00086 3.14060 D62 -3.13993 0.00005 -0.00002 0.00111 0.00109 -3.13884 D63 -0.00007 0.00001 -0.00010 0.00025 0.00015 0.00007 D64 -0.00108 -0.00005 -0.00039 -0.00134 -0.00173 -0.00280 D65 3.13760 -0.00005 -0.00001 -0.00142 -0.00143 3.13617 D66 -3.14078 -0.00001 -0.00030 -0.00040 -0.00070 -3.14148 D67 -0.00210 -0.00001 0.00008 -0.00049 -0.00041 -0.00251 D68 -3.12919 -0.00002 -0.00155 0.00040 -0.00115 -3.13034 D69 0.01056 -0.00006 -0.00164 -0.00051 -0.00215 0.00841 D70 -0.00281 -0.00001 0.00001 0.00039 0.00040 -0.00241 D71 3.14086 -0.00001 0.00064 -0.00090 -0.00026 3.14060 D72 -3.14154 -0.00001 -0.00037 0.00048 0.00011 -3.14143 D73 0.00213 -0.00001 0.00026 -0.00081 -0.00055 0.00158 D74 3.13327 0.00005 0.00088 0.00217 0.00305 3.13631 D75 -1.07685 0.00004 0.00088 0.00216 0.00304 -1.07381 D76 1.06029 0.00003 0.00076 0.00227 0.00302 1.06332 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.061309 0.001800 NO RMS Displacement 0.016740 0.001200 NO Predicted change in Energy=-1.003082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116180 -0.094994 0.050430 2 6 0 0.078250 -0.227241 1.550413 3 6 0 1.108248 -0.052974 2.433978 4 6 0 0.886841 -0.232851 3.859999 5 6 0 1.870837 -0.075393 4.781011 6 6 0 3.193407 0.284736 4.379067 7 6 0 3.447399 0.476592 2.989236 8 6 0 2.462842 0.321302 2.064780 9 1 0 2.689677 0.492231 1.022224 10 1 0 4.445819 0.756025 2.682249 11 7 0 4.189958 0.448192 5.304065 12 8 0 5.365682 0.775562 4.931248 13 8 0 3.947778 0.273636 6.544721 14 1 0 1.669402 -0.220398 5.833212 15 1 0 -0.110356 -0.507024 4.188008 16 1 0 -0.890434 -0.487280 1.963843 17 6 0 1.030230 -1.098103 -0.661406 18 6 0 2.149644 -0.714926 -1.402013 19 6 0 2.943015 -1.654506 -2.048805 20 6 0 2.629804 -3.011929 -1.974302 21 6 0 1.509433 -3.414776 -1.244417 22 6 0 0.727964 -2.457756 -0.602339 23 1 0 -0.139171 -2.788897 -0.040664 24 1 0 1.235788 -4.457836 -1.170570 25 8 0 3.466191 -3.862412 -2.642991 26 6 0 3.178586 -5.259310 -2.607630 27 1 0 3.955203 -5.738062 -3.199431 28 1 0 3.211224 -5.644936 -1.585354 29 1 0 2.201631 -5.473734 -3.048527 30 1 0 3.811735 -1.346277 -2.618353 31 1 0 2.413668 0.332510 -1.474779 32 1 0 -0.900486 -0.298519 -0.302960 33 8 0 0.438093 1.271027 -0.303798 34 1 0 0.282919 1.379522 -1.251377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506279 0.000000 3 C 2.582104 1.368192 0.000000 4 C 3.889182 2.447047 1.454274 0.000000 5 C 5.045552 3.697728 2.467916 1.356947 0.000000 6 C 5.324530 4.238821 2.871465 2.420242 1.428441 7 C 4.478874 3.730517 2.461784 2.796068 2.449632 8 C 3.120534 2.500350 1.453037 2.452280 2.808158 9 H 2.812846 2.759741 2.188884 3.439320 3.888596 10 H 5.137751 4.617741 3.443182 3.877022 3.424412 11 N 6.670187 5.608231 4.240932 3.668750 2.434348 12 O 7.220632 6.355517 5.004856 4.714286 3.600089 13 O 7.549361 6.337763 5.006777 4.102877 2.747031 14 H 5.989056 4.568827 3.449307 2.122764 1.081078 15 H 4.164209 2.659089 2.183524 1.084971 2.112601 16 H 2.197341 1.084847 2.098661 2.611292 3.966195 17 C 1.532457 2.560627 3.267994 4.605684 5.601113 18 C 2.574661 3.639413 4.029579 5.432847 6.222260 19 C 3.850956 4.816465 5.101629 6.415833 7.091513 20 C 4.350443 5.166095 5.522996 6.693300 7.404967 21 C 3.826060 4.474343 4.999325 6.047092 6.898396 22 C 2.526466 3.167280 3.891890 4.988777 5.996855 23 H 2.707511 3.023390 3.894250 4.775065 5.886577 24 H 4.666771 5.161548 5.693140 6.578669 7.418248 25 O 5.715814 6.502096 6.771065 7.881347 8.485427 26 C 6.566108 7.226557 7.537244 8.505740 9.120045 27 H 7.559359 8.243842 8.494744 9.463495 10.004891 28 H 6.561779 6.999999 7.200527 8.021552 8.564290 29 H 6.548548 7.292783 7.787040 8.770590 9.515943 30 H 4.727075 5.706992 5.874310 7.194704 7.754536 31 H 2.790605 3.862549 4.138973 5.577695 6.292532 32 H 1.095407 2.097140 3.403841 4.530902 5.794547 33 O 1.447453 2.410891 3.114081 4.449745 5.451687 34 H 1.974007 3.236295 4.039190 5.393573 6.405308 6 7 8 9 10 6 C 0.000000 7 C 1.425816 0.000000 8 C 2.427135 1.359444 0.000000 9 H 3.400764 2.107967 1.080552 0.000000 10 H 2.160982 1.081280 2.121898 2.430907 0.000000 11 N 1.369471 2.431179 3.673145 4.537284 2.652196 12 O 2.294471 2.746016 4.104811 4.745709 2.429923 13 O 2.293307 3.596254 4.719871 5.668208 3.924212 14 H 2.166169 3.425678 3.888968 4.969347 4.311667 15 H 3.402681 3.881002 3.437378 4.342911 4.961989 16 H 4.806982 4.560403 3.450863 3.829266 5.526076 17 C 5.656673 4.652909 3.391044 2.849129 5.126799 18 C 5.958997 4.731485 3.631874 2.761483 4.910938 19 C 6.718698 5.493437 4.588678 3.755514 5.518329 20 C 7.179899 6.121679 5.239513 4.611062 6.259302 21 C 6.938712 6.068136 5.081147 4.668548 6.437131 22 C 6.197909 5.376349 4.224510 3.897427 5.910952 23 H 6.331455 5.719021 4.569104 4.460708 6.403348 24 H 7.557958 6.822301 5.900281 5.605827 7.234146 25 O 8.159813 7.109803 6.377561 5.744536 7.116728 26 C 8.919114 8.018587 7.313476 6.818731 8.110053 27 H 9.710204 8.785180 8.164248 7.631545 8.775422 28 H 8.410449 7.645637 7.034171 6.688520 7.791596 29 H 9.450542 8.568133 7.732825 7.238919 8.757173 30 H 7.211548 5.907677 5.150929 4.230003 5.737432 31 H 5.905742 4.584407 3.539918 2.517283 4.646492 32 H 6.246721 5.508490 4.159609 3.907770 6.213414 33 O 5.522115 4.531128 3.257568 2.726625 5.024298 34 H 6.432060 5.367683 4.107164 3.427686 5.761241 11 12 13 14 15 11 N 0.000000 12 O 1.276124 0.000000 13 O 1.276068 2.205828 0.000000 14 H 2.660867 3.932934 2.437481 0.000000 15 H 4.544306 5.673132 4.757308 2.440572 0.000000 16 H 6.151631 7.038413 6.706097 4.647150 2.357079 17 C 6.925442 7.320147 7.894430 6.584753 5.016685 18 C 7.105434 7.257730 8.207382 7.267989 6.033171 19 C 7.748606 7.777898 8.864309 8.112026 7.038297 20 C 8.208602 8.337671 9.225278 8.346994 7.194240 21 C 8.061659 8.400502 8.956594 7.766755 6.371026 22 C 7.437441 7.910964 8.301094 6.878110 5.239805 23 H 7.601725 8.229744 8.333641 6.661122 4.805148 24 H 8.643907 9.037515 9.448145 8.197370 6.792303 25 O 9.069776 9.082289 10.087263 9.398869 8.409094 26 C 9.807821 9.901402 10.722438 9.945657 8.920877 27 H 10.518283 10.513072 11.449413 10.828580 9.923043 28 H 9.249228 9.398436 10.083161 9.318689 8.412060 29 H 10.430170 10.617991 11.318644 10.332769 9.076394 30 H 8.131905 7.994588 9.306157 8.791254 7.900234 31 H 7.008659 7.067380 8.165130 7.366571 6.256410 32 H 7.609791 8.235014 8.409742 6.653047 4.564709 33 O 6.797181 7.206409 7.759826 6.434545 4.861953 34 H 7.688052 8.026463 8.685236 7.394152 5.770670 16 17 18 19 20 16 H 0.000000 17 C 3.309681 0.000000 18 C 4.541242 1.395855 0.000000 19 C 5.670899 2.427593 1.389457 0.000000 20 C 5.854478 2.818699 2.415429 1.395080 0.000000 21 C 4.962109 2.436496 2.779190 2.408474 1.396513 22 C 3.617634 1.394098 2.387071 2.764765 2.409644 23 H 3.143229 2.147465 3.375396 3.849590 3.384659 24 H 5.487320 3.404307 3.859802 3.397731 2.163310 25 O 7.182939 4.183538 3.630426 2.345553 1.367483 26 C 7.760642 5.071378 4.812865 3.655460 2.398538 27 H 8.815345 6.043696 5.632287 4.361638 3.269468 28 H 7.484772 5.126803 5.046342 4.026196 2.724345 29 H 7.716829 5.120223 5.035868 4.016914 2.719885 30 H 6.621540 3.409986 2.154213 1.083542 2.141532 31 H 4.838726 2.149914 1.082648 2.134936 3.388439 32 H 2.274671 2.120255 3.268731 4.433867 4.755936 33 O 3.162092 2.468053 2.842444 4.228289 5.092926 34 H 3.898634 2.654273 2.809638 4.113068 5.031435 21 22 23 24 25 21 C 0.000000 22 C 1.392425 0.000000 23 H 2.135097 1.084922 0.000000 24 H 1.080883 2.140349 2.439785 0.000000 25 O 2.446485 3.692588 4.574185 2.738111 0.000000 26 C 2.836675 4.227936 4.868240 2.545971 1.426637 27 H 3.898913 5.283973 5.953089 3.626358 2.016636 28 H 2.825941 4.158247 4.665637 2.341709 2.088300 29 H 2.823696 4.153511 4.662075 2.343422 2.088044 30 H 3.386293 3.848290 4.933081 4.291081 2.539871 31 H 3.861718 3.374660 4.279820 4.942405 4.479944 32 H 4.050322 2.720989 2.617324 4.755663 6.102864 33 O 4.897886 3.751929 4.109192 5.848716 6.402608 34 H 4.948705 3.917144 4.361159 5.915170 6.288695 26 27 28 29 30 26 C 0.000000 27 H 1.087458 0.000000 28 H 1.093078 1.779725 0.000000 29 H 1.093073 1.779791 1.785906 0.000000 30 H 3.963941 4.432382 4.461634 4.451223 0.000000 31 H 5.756467 6.496353 6.031434 6.019478 2.465903 32 H 6.823473 7.845756 6.865484 6.629036 5.353864 33 O 7.447365 8.359550 7.560634 7.492356 4.856840 34 H 7.368745 8.242608 7.617712 7.340186 4.663812 31 32 33 34 31 H 0.000000 32 H 3.571410 0.000000 33 O 2.480908 2.062830 0.000000 34 H 2.384582 2.261805 0.966311 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950688 2.410368 0.055843 2 6 0 -0.308893 2.178576 -0.737004 3 6 0 -1.309443 1.281883 -0.478565 4 6 0 -2.456998 1.190374 -1.367191 5 6 0 -3.476706 0.319039 -1.161583 6 6 0 -3.466266 -0.561589 -0.036937 7 6 0 -2.360540 -0.496181 0.860862 8 6 0 -1.338687 0.377198 0.658099 9 1 0 -0.526390 0.409499 1.369945 10 1 0 -2.352917 -1.156601 1.716990 11 7 0 -4.493919 -1.440968 0.177708 12 8 0 -4.474199 -2.218065 1.189748 13 8 0 -5.477353 -1.487984 -0.634079 14 1 0 -4.312666 0.277384 -1.845809 15 1 0 -2.485710 1.849736 -2.228342 16 1 0 -0.423299 2.809978 -1.611724 17 6 0 1.903183 1.211400 0.116285 18 6 0 2.230315 0.558737 1.306002 19 6 0 3.113539 -0.513770 1.321289 20 6 0 3.700470 -0.959866 0.136907 21 6 0 3.391766 -0.315160 -1.062802 22 6 0 2.503229 0.756902 -1.057122 23 1 0 2.275845 1.246309 -1.998309 24 1 0 3.832673 -0.632211 -1.997355 25 8 0 4.557080 -2.019879 0.249168 26 6 0 5.192751 -2.502937 -0.933147 27 1 0 5.822848 -3.330316 -0.615360 28 1 0 4.458903 -2.863090 -1.658803 29 1 0 5.813213 -1.729588 -1.393328 30 1 0 3.357942 -1.015332 2.250142 31 1 0 1.787819 0.886050 2.238305 32 1 0 1.494491 3.211543 -0.456321 33 8 0 0.605638 2.890012 1.377207 34 1 0 1.414894 3.200913 1.804058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5388226 0.1566489 0.1375292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1431.2987976566 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.47D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001040 -0.000830 0.000145 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20561772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2132 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2078 1387. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -935.971349986 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169371 -0.000028289 -0.000120145 2 6 0.000106171 -0.000102595 0.000061271 3 6 0.000010457 0.000050743 -0.000091454 4 6 0.000137698 -0.000017152 0.000089054 5 6 -0.000162612 -0.000070724 -0.000190860 6 6 0.000339008 0.000087846 0.000370377 7 6 -0.000213057 -0.000011376 -0.000232581 8 6 -0.000010169 0.000015999 0.000196001 9 1 -0.000011665 -0.000012798 0.000026770 10 1 0.000027341 0.000011743 0.000055054 11 7 -0.000515715 -0.000079628 -0.000514204 12 8 0.000462439 0.000099679 -0.000012882 13 8 -0.000076332 -0.000038406 0.000371230 14 1 0.000067715 0.000021107 0.000028391 15 1 -0.000031638 -0.000001781 -0.000023359 16 1 -0.000059704 0.000068285 -0.000035251 17 6 -0.000162163 0.000161526 0.000059499 18 6 0.000156479 -0.000135875 -0.000032668 19 6 -0.000104361 0.000117108 0.000053878 20 6 0.000078139 -0.000159616 -0.000001560 21 6 0.000028473 0.000087869 0.000006130 22 6 -0.000002126 -0.000059402 -0.000084199 23 1 -0.000009240 0.000028567 0.000007131 24 1 -0.000018289 -0.000030809 -0.000013076 25 8 -0.000037597 0.000109550 -0.000054008 26 6 -0.000011566 -0.000148960 0.000065512 27 1 0.000023758 0.000017196 0.000005374 28 1 -0.000013034 0.000047965 -0.000004283 29 1 -0.000014196 0.000026392 -0.000005113 30 1 0.000005614 -0.000016900 -0.000021387 31 1 -0.000040366 -0.000000238 0.000004083 32 1 -0.000091001 -0.000058726 0.000100768 33 8 -0.000081805 0.000051963 -0.000040154 34 1 0.000053973 -0.000030263 -0.000023339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515715 RMS 0.000131690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453255 RMS 0.000078523 Search for a local minimum. Step number 14 out of a maximum of 177 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 4 5 6 7 8 9 10 11 12 13 14 DE= -1.41D-05 DEPred=-1.00D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.8710D-01 1.5493D-01 Trust test= 1.41D+00 RLast= 5.16D-02 DXMaxT set to 1.55D-01 ITU= 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00088 0.00385 0.00792 0.01338 0.01443 Eigenvalues --- 0.01478 0.01526 0.01558 0.01825 0.01856 Eigenvalues --- 0.01931 0.01952 0.01987 0.02103 0.02148 Eigenvalues --- 0.02159 0.02181 0.02184 0.02189 0.02207 Eigenvalues --- 0.02212 0.02224 0.02260 0.02300 0.02311 Eigenvalues --- 0.02793 0.05796 0.06511 0.08473 0.10107 Eigenvalues --- 0.10694 0.10830 0.15581 0.15753 0.15968 Eigenvalues --- 0.15994 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16015 0.16042 0.16117 0.16371 Eigenvalues --- 0.20339 0.20877 0.22001 0.22043 0.22767 Eigenvalues --- 0.22912 0.23235 0.23954 0.24336 0.24940 Eigenvalues --- 0.24983 0.25024 0.25727 0.26336 0.28012 Eigenvalues --- 0.28868 0.31579 0.33898 0.34034 0.34201 Eigenvalues --- 0.34574 0.34923 0.35302 0.35328 0.35485 Eigenvalues --- 0.35507 0.35557 0.35699 0.35803 0.35823 Eigenvalues --- 0.35942 0.36604 0.37347 0.38220 0.38657 Eigenvalues --- 0.42397 0.42478 0.42813 0.43018 0.45980 Eigenvalues --- 0.46658 0.46924 0.47179 0.47730 0.49055 Eigenvalues --- 0.49970 0.51651 0.52407 0.54220 0.70028 Eigenvalues --- 0.80488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.08838731D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44104 2.14079 -0.70603 -1.03681 -1.50473 RFO-DIIS coefs: -0.59963 1.26536 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00397685 RMS(Int)= 0.00002035 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84645 0.00011 0.00017 0.00029 0.00046 2.84691 R2 2.89592 -0.00009 -0.00038 0.00008 -0.00030 2.89562 R3 2.07002 0.00006 0.00015 -0.00012 0.00003 2.07005 R4 2.73529 0.00003 0.00023 -0.00044 -0.00021 2.73508 R5 2.58551 0.00007 -0.00003 -0.00020 -0.00023 2.58528 R6 2.05006 0.00002 0.00011 -0.00007 0.00004 2.05011 R7 2.74818 0.00001 -0.00005 0.00008 0.00002 2.74820 R8 2.74584 -0.00008 -0.00032 0.00001 -0.00031 2.74553 R9 2.56426 -0.00008 -0.00014 -0.00015 -0.00029 2.56397 R10 2.05030 0.00002 0.00012 -0.00004 0.00008 2.05038 R11 2.69936 0.00002 0.00002 0.00028 0.00031 2.69967 R12 2.04294 0.00001 0.00012 -0.00003 0.00009 2.04303 R13 2.69440 0.00008 0.00003 0.00026 0.00029 2.69469 R14 2.58793 -0.00020 -0.00019 -0.00080 -0.00099 2.58693 R15 2.56898 -0.00005 -0.00021 -0.00007 -0.00027 2.56870 R16 2.04332 0.00001 0.00006 0.00005 0.00012 2.04344 R17 2.04195 -0.00003 0.00010 0.00005 0.00015 2.04210 R18 2.41153 0.00045 0.00047 0.00035 0.00083 2.41235 R19 2.41142 0.00038 0.00045 0.00044 0.00089 2.41231 R20 2.63778 0.00004 0.00005 0.00005 0.00010 2.63788 R21 2.63446 0.00001 -0.00016 0.00001 -0.00016 2.63431 R22 2.62569 -0.00007 -0.00008 -0.00003 -0.00010 2.62559 R23 2.04591 -0.00001 0.00005 0.00010 0.00015 2.04606 R24 2.63632 0.00004 -0.00007 -0.00003 -0.00010 2.63622 R25 2.04760 0.00001 0.00005 -0.00000 0.00005 2.04765 R26 2.63903 -0.00003 0.00013 0.00003 0.00016 2.63918 R27 2.58417 -0.00007 0.00002 -0.00021 -0.00019 2.58397 R28 2.63130 -0.00002 -0.00005 -0.00010 -0.00015 2.63115 R29 2.04257 0.00003 0.00008 -0.00001 0.00006 2.04264 R30 2.05021 0.00000 -0.00000 0.00005 0.00005 2.05025 R31 2.69595 0.00005 0.00024 0.00014 0.00038 2.69633 R32 2.05500 0.00001 0.00005 -0.00005 0.00000 2.05500 R33 2.06562 -0.00002 -0.00003 -0.00003 -0.00007 2.06555 R34 2.06561 0.00001 0.00004 -0.00003 0.00001 2.06562 R35 1.82606 0.00001 -0.00002 0.00015 0.00013 1.82619 A1 2.00437 0.00008 0.00052 0.00063 0.00115 2.00552 A2 1.85624 -0.00012 -0.00160 -0.00012 -0.00174 1.85450 A3 1.90939 0.00006 0.00063 -0.00055 0.00006 1.90945 A4 1.85679 -0.00002 0.00014 -0.00014 0.00000 1.85679 A5 1.95133 -0.00004 -0.00032 0.00025 -0.00008 1.95126 A6 1.87843 0.00002 0.00060 -0.00012 0.00048 1.87891 A7 2.23059 0.00033 0.00127 -0.00084 0.00030 2.23088 A8 2.00759 -0.00022 -0.00081 0.00071 -0.00024 2.00735 A9 2.04500 -0.00011 -0.00008 0.00013 -0.00009 2.04491 A10 2.09772 -0.00011 -0.00013 0.00018 0.00006 2.09778 A11 2.17795 0.00020 0.00055 -0.00046 0.00010 2.17805 A12 2.00749 -0.00009 -0.00042 0.00028 -0.00016 2.00732 A13 2.14218 0.00005 0.00024 -0.00013 0.00008 2.14227 A14 2.05741 -0.00006 -0.00037 0.00006 -0.00031 2.05710 A15 2.08359 0.00001 0.00014 0.00008 0.00022 2.08382 A16 2.10560 0.00008 0.00037 -0.00008 0.00027 2.10587 A17 2.10590 0.00004 0.00024 0.00018 0.00043 2.10632 A18 2.07168 -0.00011 -0.00060 -0.00010 -0.00069 2.07099 A19 2.06365 -0.00016 -0.00079 0.00018 -0.00062 2.06303 A20 2.11039 -0.00006 0.00026 0.00006 0.00032 2.11071 A21 2.10913 0.00021 0.00054 -0.00024 0.00030 2.10943 A22 2.11587 0.00005 0.00049 -0.00018 0.00030 2.11616 A23 2.06690 -0.00009 -0.00073 -0.00007 -0.00079 2.06612 A24 2.10040 0.00004 0.00023 0.00025 0.00049 2.10089 A25 2.13153 0.00007 0.00020 -0.00005 0.00013 2.13166 A26 2.07328 -0.00004 0.00003 0.00013 0.00017 2.07345 A27 2.07831 -0.00003 -0.00022 -0.00008 -0.00029 2.07802 A28 2.09871 0.00021 0.00064 -0.00053 0.00010 2.09881 A29 2.09701 -0.00011 -0.00015 0.00021 0.00005 2.09706 A30 2.08747 -0.00010 -0.00047 0.00033 -0.00015 2.08731 A31 2.14731 0.00011 0.00057 0.00031 0.00086 2.14817 A32 2.08220 -0.00004 -0.00022 -0.00028 -0.00052 2.08167 A33 2.05340 -0.00006 -0.00027 -0.00004 -0.00031 2.05309 A34 2.11679 0.00003 0.00019 -0.00002 0.00017 2.11695 A35 2.09072 -0.00005 -0.00070 0.00005 -0.00066 2.09006 A36 2.07567 0.00002 0.00054 -0.00004 0.00049 2.07616 A37 2.10008 0.00002 0.00014 -0.00000 0.00014 2.10022 A38 2.10611 0.00001 0.00011 -0.00001 0.00010 2.10621 A39 2.07700 -0.00003 -0.00025 0.00001 -0.00025 2.07675 A40 2.08140 -0.00005 -0.00039 0.00005 -0.00034 2.08107 A41 2.02830 0.00005 0.00007 0.00008 0.00015 2.02846 A42 2.17347 -0.00000 0.00032 -0.00013 0.00018 2.17365 A43 2.08632 0.00003 0.00024 -0.00008 0.00016 2.08649 A44 2.11436 -0.00002 -0.00005 0.00006 0.00002 2.11437 A45 2.08250 -0.00001 -0.00019 0.00001 -0.00018 2.08232 A46 2.12834 0.00003 0.00008 0.00009 0.00017 2.12851 A47 2.08623 -0.00005 -0.00023 0.00009 -0.00014 2.08609 A48 2.06862 0.00002 0.00015 -0.00018 -0.00003 2.06859 A49 2.06411 -0.00011 0.00010 -0.00025 -0.00016 2.06395 A50 1.84794 -0.00002 -0.00018 -0.00011 -0.00029 1.84765 A51 1.94185 -0.00005 -0.00023 0.00004 -0.00019 1.94166 A52 1.94149 -0.00003 -0.00007 -0.00016 -0.00023 1.94126 A53 1.90956 0.00004 0.00015 0.00007 0.00022 1.90977 A54 1.90967 0.00004 0.00017 0.00004 0.00021 1.90988 A55 1.91209 0.00003 0.00016 0.00012 0.00027 1.91237 A56 1.88623 -0.00003 -0.00039 0.00016 -0.00022 1.88601 D1 1.10320 0.00008 -0.00148 -0.00017 -0.00165 1.10154 D2 -2.04434 0.00005 -0.00534 -0.00037 -0.00570 -2.05004 D3 -3.13138 0.00002 -0.00209 -0.00006 -0.00216 -3.13354 D4 0.00427 -0.00001 -0.00595 -0.00026 -0.00621 -0.00194 D5 -1.10730 0.00002 -0.00197 -0.00054 -0.00250 -1.10981 D6 2.02835 -0.00001 -0.00583 -0.00074 -0.00655 2.02179 D7 -2.03946 -0.00007 0.00513 0.00049 0.00561 -2.03385 D8 1.12827 -0.00005 0.00436 0.00033 0.00468 1.13295 D9 2.19543 0.00005 0.00674 0.00037 0.00711 2.20254 D10 -0.92003 0.00006 0.00597 0.00021 0.00618 -0.91385 D11 0.14936 0.00005 0.00611 0.00046 0.00657 0.15593 D12 -2.96609 0.00007 0.00533 0.00030 0.00564 -2.96045 D13 -2.94426 0.00003 -0.00358 -0.00199 -0.00557 -2.94984 D14 1.09862 -0.00009 -0.00451 -0.00258 -0.00709 1.09154 D15 -0.93437 -0.00006 -0.00487 -0.00248 -0.00734 -0.94171 D16 -3.13408 0.00004 -0.00253 0.00129 -0.00124 -3.13533 D17 0.01573 0.00005 -0.00109 0.00011 -0.00099 0.01474 D18 0.01356 0.00008 0.00139 0.00149 0.00288 0.01644 D19 -3.11981 0.00009 0.00282 0.00030 0.00313 -3.11667 D20 3.13969 0.00001 0.00075 -0.00021 0.00054 3.14023 D21 0.00117 0.00001 -0.00049 0.00047 -0.00002 0.00115 D22 -0.00936 0.00000 -0.00055 0.00086 0.00031 -0.00905 D23 3.13531 0.00000 -0.00179 0.00154 -0.00025 3.13506 D24 -3.13847 -0.00002 -0.00061 0.00043 -0.00017 -3.13864 D25 0.01563 -0.00001 -0.00097 0.00015 -0.00083 0.01481 D26 0.01097 -0.00001 0.00076 -0.00070 0.00007 0.01103 D27 -3.11811 -0.00000 0.00040 -0.00098 -0.00059 -3.11870 D28 0.00273 0.00001 0.00016 -0.00054 -0.00038 0.00235 D29 -3.13843 -0.00000 -0.00062 0.00008 -0.00054 -3.13897 D30 3.14120 0.00001 0.00141 -0.00123 0.00019 3.14139 D31 0.00004 -0.00000 0.00064 -0.00060 0.00003 0.00008 D32 0.00295 -0.00001 0.00006 0.00001 0.00007 0.00302 D33 3.13889 -0.00000 0.00074 -0.00003 0.00070 3.13959 D34 -3.13907 -0.00000 0.00082 -0.00060 0.00022 -3.13884 D35 -0.00313 0.00001 0.00150 -0.00064 0.00085 -0.00228 D36 -0.00131 0.00000 0.00015 0.00015 0.00030 -0.00101 D37 3.13423 0.00000 -0.00041 0.00049 0.00007 3.13430 D38 -3.13725 -0.00000 -0.00052 0.00019 -0.00033 -3.13758 D39 -0.00171 -0.00001 -0.00109 0.00053 -0.00056 -0.00227 D40 -3.13645 -0.00002 -0.00395 0.00262 -0.00134 -3.13778 D41 0.00531 -0.00002 0.00196 -0.00278 -0.00082 0.00449 D42 -0.00066 -0.00002 -0.00327 0.00257 -0.00069 -0.00135 D43 3.14110 -0.00001 0.00265 -0.00282 -0.00017 3.14092 D44 -0.00600 0.00001 -0.00059 0.00022 -0.00037 -0.00637 D45 3.12305 -0.00000 -0.00022 0.00051 0.00029 3.12334 D46 -3.14143 0.00001 0.00000 -0.00012 -0.00012 -3.14155 D47 -0.01238 0.00000 0.00037 0.00017 0.00053 -0.01185 D48 -3.12545 0.00002 -0.00142 0.00028 -0.00114 -3.12660 D49 0.02101 -0.00000 -0.00270 0.00125 -0.00146 0.01955 D50 -0.00959 0.00000 -0.00068 0.00044 -0.00023 -0.00982 D51 3.13687 -0.00002 -0.00195 0.00141 -0.00054 3.13632 D52 3.12535 0.00000 0.00164 -0.00060 0.00103 3.12638 D53 -0.01767 -0.00000 0.00174 0.00043 0.00216 -0.01551 D54 0.00849 0.00001 0.00090 -0.00076 0.00013 0.00863 D55 -3.13453 0.00001 0.00100 0.00027 0.00127 -3.13326 D56 0.00468 -0.00002 -0.00045 0.00014 -0.00032 0.00436 D57 -3.13799 -0.00001 -0.00028 0.00027 -0.00001 -3.13800 D58 3.14145 0.00000 0.00081 -0.00082 -0.00001 3.14143 D59 -0.00122 0.00001 0.00099 -0.00068 0.00030 -0.00092 D60 0.00169 0.00002 0.00138 -0.00041 0.00096 0.00265 D61 3.14060 0.00002 0.00036 0.00012 0.00048 3.14108 D62 -3.13884 0.00001 0.00120 -0.00055 0.00066 -3.13819 D63 0.00007 0.00001 0.00018 -0.00001 0.00017 0.00024 D64 -0.00280 -0.00000 -0.00115 0.00010 -0.00105 -0.00385 D65 3.13617 -0.00002 -0.00126 0.00008 -0.00118 3.13499 D66 -3.14148 -0.00000 -0.00004 -0.00048 -0.00052 3.14118 D67 -0.00251 -0.00001 -0.00015 -0.00050 -0.00065 -0.00316 D68 -3.13034 -0.00004 -0.00122 0.00052 -0.00071 -3.13105 D69 0.00841 -0.00004 -0.00230 0.00108 -0.00122 0.00719 D70 -0.00241 -0.00001 0.00001 0.00050 0.00051 -0.00190 D71 3.14060 -0.00001 -0.00009 -0.00052 -0.00061 3.13998 D72 -3.14143 -0.00000 0.00011 0.00052 0.00063 -3.14080 D73 0.00158 0.00001 0.00001 -0.00050 -0.00049 0.00109 D74 3.13631 0.00003 0.00232 0.00109 0.00341 3.13973 D75 -1.07381 0.00003 0.00227 0.00113 0.00340 -1.07041 D76 1.06332 0.00001 0.00226 0.00119 0.00345 1.06677 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.014917 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-1.466839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114750 -0.097132 0.051608 2 6 0 0.077924 -0.228186 1.551967 3 6 0 1.108288 -0.053541 2.434838 4 6 0 0.887222 -0.230785 3.861255 5 6 0 1.871394 -0.072251 4.781668 6 6 0 3.194437 0.286066 4.379080 7 6 0 3.447859 0.474911 2.988576 8 6 0 2.462970 0.318939 2.064802 9 1 0 2.690074 0.487440 1.021826 10 1 0 4.446655 0.752893 2.681277 11 7 0 4.191141 0.449769 5.303090 12 8 0 5.367828 0.774161 4.929212 13 8 0 3.949051 0.277992 6.544636 14 1 0 1.670431 -0.214737 5.834350 15 1 0 -0.110288 -0.503351 4.189793 16 1 0 -0.891518 -0.483820 1.966429 17 6 0 1.029254 -1.098728 -0.661431 18 6 0 2.151067 -0.715414 -1.398425 19 6 0 2.945084 -1.654457 -2.045092 20 6 0 2.630636 -3.011722 -1.974020 21 6 0 1.507394 -3.414591 -1.248412 22 6 0 0.725417 -2.458113 -0.606322 23 1 0 -0.144214 -2.789398 -0.048558 24 1 0 1.231811 -4.457412 -1.177983 25 8 0 3.468094 -3.861700 -2.641800 26 6 0 3.179421 -5.258642 -2.608878 27 1 0 3.959257 -5.737240 -3.196557 28 1 0 3.206040 -5.644671 -1.586619 29 1 0 2.204860 -5.471995 -3.055566 30 1 0 3.815638 -1.346065 -2.611797 31 1 0 2.415821 0.332120 -1.468274 32 1 0 -0.902302 -0.303203 -0.299238 33 8 0 0.433340 1.269185 -0.304028 34 1 0 0.282167 1.374882 -1.252640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506522 0.000000 3 C 2.582403 1.368069 0.000000 4 C 3.889471 2.446994 1.454287 0.000000 5 C 5.045778 3.697542 2.467851 1.356793 0.000000 6 C 5.325253 4.239065 2.871833 2.420437 1.428604 7 C 4.479132 3.730235 2.461601 2.795789 2.449450 8 C 3.120930 2.500159 1.452871 2.452024 2.807909 9 H 2.813421 2.759801 2.188907 3.439256 3.888432 10 H 5.138395 4.617756 3.443220 3.876794 3.424102 11 N 6.670391 5.607949 4.240775 3.668504 2.434258 12 O 7.221149 6.355594 5.005065 4.714475 3.600449 13 O 7.549967 6.337869 5.007024 4.102948 2.747251 14 H 5.989497 4.568924 3.449445 2.122917 1.081124 15 H 4.164161 2.658809 2.183374 1.085014 2.112635 16 H 2.197417 1.084870 2.098516 2.611189 3.965935 17 C 1.532298 2.561641 3.268875 4.607406 5.602693 18 C 2.575161 3.638699 4.027328 5.431059 6.219761 19 C 3.851260 4.815983 5.099660 6.414560 7.089488 20 C 4.350597 5.166914 5.523261 6.695039 7.406501 21 C 3.825578 4.476459 5.002227 6.052267 6.904027 22 C 2.525870 3.170179 3.895795 4.994639 6.003002 23 H 2.706547 3.028338 3.901402 4.785081 5.897172 24 H 4.666022 5.164342 5.697527 6.586125 7.426717 25 O 5.715885 6.502565 6.770747 7.882523 8.486297 26 C 6.565942 7.227545 7.538021 8.508593 9.123034 27 H 7.559209 8.243962 8.493826 9.464204 10.005166 28 H 6.558586 6.998153 7.199543 8.022869 8.566692 29 H 6.550744 7.297311 7.791447 8.777748 9.523164 30 H 4.727593 5.705883 5.871022 7.191654 7.750227 31 H 2.790919 3.860255 4.134328 5.572913 6.286628 32 H 1.095424 2.096051 3.402936 4.529607 5.793300 33 O 1.447341 2.411050 3.115533 4.450337 5.452683 34 H 1.973808 3.236876 4.039847 5.394088 6.405678 6 7 8 9 10 6 C 0.000000 7 C 1.425969 0.000000 8 C 2.427346 1.359298 0.000000 9 H 3.400896 2.107725 1.080633 0.000000 10 H 2.160674 1.081342 2.122113 2.431013 0.000000 11 N 1.368946 2.431064 3.672901 4.536942 2.651617 12 O 2.294453 2.746252 4.104908 4.745550 2.429449 13 O 2.293282 3.596601 4.720067 5.668362 3.924116 14 H 2.165920 3.425390 3.888756 4.969217 4.311101 15 H 3.402971 3.880764 3.437064 4.342777 4.961804 16 H 4.807144 4.560059 3.450607 3.829284 5.525989 17 C 5.657952 4.652799 3.390821 2.847385 5.126483 18 C 5.955766 4.726978 3.627825 2.755903 4.906080 19 C 6.715489 5.488607 4.584534 3.749498 5.512587 20 C 7.180192 6.119790 5.237700 4.606817 6.256360 21 C 6.943316 6.070066 5.082298 4.666750 6.438139 22 C 6.203291 5.379369 4.226821 3.897053 5.913247 23 H 6.341060 5.725634 4.574436 4.462799 6.409049 24 H 7.565278 6.826338 5.902960 5.605109 7.237153 25 O 8.159142 7.106879 6.374960 5.739554 7.112468 26 C 8.920514 8.017306 7.312045 6.814612 8.107416 27 H 9.708524 8.781129 8.160764 7.625760 8.769739 28 H 8.412095 7.644617 7.032046 6.683786 7.789923 29 H 9.455606 8.569853 7.734320 7.237086 8.757068 30 H 7.205700 5.900458 5.145146 4.222778 5.728913 31 H 5.899145 4.577008 3.533415 2.509967 4.638977 32 H 6.246372 5.508093 4.159424 3.908387 6.213707 33 O 5.524643 4.534252 3.260939 2.731641 5.028450 34 H 6.432970 5.368376 4.108082 3.429105 5.762424 11 12 13 14 15 11 N 0.000000 12 O 1.276561 0.000000 13 O 1.276539 2.206515 0.000000 14 H 2.660411 3.932930 2.437088 0.000000 15 H 4.544244 5.673494 4.757522 2.441070 0.000000 16 H 6.151285 7.038466 6.706075 4.647236 2.356703 17 C 6.926101 7.320261 7.896074 6.586935 5.018705 18 C 7.101398 7.252957 8.204379 7.265998 6.032154 19 C 7.744431 7.772310 8.861476 8.110681 7.038049 20 C 8.208132 8.335451 9.226481 8.349597 7.197026 21 C 8.065851 8.403073 8.962615 7.773749 6.377013 22 C 7.442323 7.914652 8.307485 6.885350 5.246163 23 H 7.611021 8.237704 8.344694 6.673112 4.815681 24 H 8.651148 9.042888 9.457605 8.207648 6.800650 25 O 9.068232 9.078569 10.087566 9.400907 8.411539 26 C 9.808608 9.899831 10.725367 9.950183 8.925072 27 H 10.515553 10.507642 11.448754 10.830238 9.925370 28 H 9.250985 9.398446 10.086988 9.322718 8.414163 29 H 10.434545 10.619582 11.325566 10.341904 9.085293 30 H 8.124744 7.985705 9.300303 8.787447 7.898399 31 H 7.001212 7.059573 8.158459 7.360909 6.252437 32 H 7.608955 8.234800 8.409045 6.651893 4.562756 33 O 6.799433 7.209787 7.761888 6.435224 4.861260 34 H 7.688530 8.027460 8.686007 7.394565 5.770777 16 17 18 19 20 16 H 0.000000 17 C 3.312571 0.000000 18 C 4.542378 1.395906 0.000000 19 C 5.672936 2.427706 1.389404 0.000000 20 C 5.858583 2.819018 2.415435 1.395026 0.000000 21 C 4.967837 2.436470 2.778916 2.408261 1.396596 22 C 3.623722 1.394016 2.386818 2.764569 2.409760 23 H 3.151877 2.147325 3.375184 3.849416 3.384764 24 H 5.494114 3.404205 3.859556 3.397608 2.163425 25 O 7.186937 4.183756 3.630379 2.345532 1.367380 26 C 7.765624 5.071554 4.812861 3.655533 2.398512 27 H 8.819573 6.043805 5.632190 4.361598 3.269293 28 H 7.486556 5.124448 5.044399 4.024935 2.722790 29 H 7.725922 5.122440 5.037268 4.017784 2.721024 30 H 6.622760 3.410138 2.154250 1.083571 2.141355 31 H 4.837503 2.149626 1.082729 2.135258 3.388688 32 H 2.272880 2.120131 3.271268 4.435795 4.756325 33 O 3.159628 2.467765 2.843752 4.229402 5.093442 34 H 3.898040 2.650739 2.807735 4.110475 5.027723 21 22 23 24 25 21 C 0.000000 22 C 1.392343 0.000000 23 H 2.135024 1.084947 0.000000 24 H 1.080917 2.140193 2.439532 0.000000 25 O 2.446585 3.692628 4.574222 2.738356 0.000000 26 C 2.836735 4.227923 4.868158 2.546098 1.426837 27 H 3.898923 5.283911 5.952995 3.626509 2.016593 28 H 2.823657 4.155554 4.662877 2.339690 2.088316 29 H 2.825805 4.155843 4.664394 2.345532 2.088065 30 H 3.386090 3.848123 4.932934 4.290975 2.539705 31 H 3.861531 3.374289 4.279399 4.942243 4.480242 32 H 4.048247 2.717978 2.611265 4.752271 6.103348 33 O 4.897265 3.750925 4.107424 5.847671 6.403193 34 H 4.943708 3.912295 4.355783 5.909573 6.285037 26 27 28 29 30 26 C 0.000000 27 H 1.087459 0.000000 28 H 1.093042 1.779833 0.000000 29 H 1.093077 1.779928 1.786052 0.000000 30 H 3.963968 4.432266 4.461010 4.451386 0.000000 31 H 5.756795 6.496637 6.029966 6.020943 2.466463 32 H 6.822850 7.845889 6.860547 6.630853 5.356721 33 O 7.447538 8.359952 7.558724 7.493514 4.858526 34 H 7.364585 8.239058 7.611485 7.336690 4.662219 31 32 33 34 31 H 0.000000 32 H 3.574945 0.000000 33 O 2.482699 2.063096 0.000000 34 H 2.384603 2.264490 0.966380 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950905 2.410223 0.057824 2 6 0 -0.309513 2.179629 -0.734505 3 6 0 -1.309748 1.282426 -0.477272 4 6 0 -2.458674 1.193686 -1.364428 5 6 0 -3.478422 0.322451 -1.159612 6 6 0 -3.466946 -0.561618 -0.037472 7 6 0 -2.359405 -0.498960 0.858528 8 6 0 -1.337740 0.374636 0.656733 9 1 0 -0.524187 0.404111 1.367387 10 1 0 -2.351121 -1.162073 1.712643 11 7 0 -4.493925 -1.441270 0.175922 12 8 0 -4.472315 -2.222551 1.185249 13 8 0 -5.479214 -1.485447 -0.634515 14 1 0 -4.315843 0.282981 -1.842253 15 1 0 -2.488316 1.855750 -2.223525 16 1 0 -0.426487 2.815516 -1.605659 17 6 0 1.903685 1.211673 0.118033 18 6 0 2.226944 0.554258 1.306251 19 6 0 3.109705 -0.518578 1.320324 20 6 0 3.700036 -0.960803 0.136244 21 6 0 3.395809 -0.310779 -1.061836 22 6 0 2.507592 0.761435 -1.054938 23 1 0 2.284300 1.255227 -1.994842 24 1 0 3.840108 -0.623808 -1.996177 25 8 0 4.555425 -2.021811 0.247148 26 6 0 5.193688 -2.501377 -0.935435 27 1 0 5.819543 -3.332565 -0.619209 28 1 0 4.461032 -2.855209 -1.665338 29 1 0 5.818570 -1.727869 -1.389335 30 1 0 3.351044 -1.023792 2.248030 31 1 0 1.781513 0.878815 2.238215 32 1 0 1.493793 3.211072 -0.455857 33 8 0 0.607121 2.890447 1.379184 34 1 0 1.417896 3.195803 1.807309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387843 0.1566535 0.1374930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1431.2454381074 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.45D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000804 0.000045 0.000014 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20404992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1030. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2455 892. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1176. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2524 116. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -935.971352113 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027716 -0.000068907 -0.000034031 2 6 0.000128201 0.000035513 -0.000070431 3 6 0.000051864 0.000041240 -0.000005278 4 6 -0.000007890 0.000006528 0.000030345 5 6 0.000005667 -0.000024791 0.000003551 6 6 0.000005383 0.000014758 0.000060519 7 6 -0.000004931 0.000043156 -0.000051096 8 6 0.000078040 -0.000019765 0.000024118 9 1 -0.000043635 -0.000002728 0.000093747 10 1 -0.000024552 0.000003966 -0.000002213 11 7 -0.000109030 -0.000077937 -0.000115810 12 8 0.000129636 0.000049211 0.000112045 13 8 0.000004274 0.000026787 0.000000312 14 1 0.000021569 -0.000002888 -0.000008313 15 1 0.000005197 -0.000007109 -0.000003128 16 1 -0.000025823 -0.000025139 -0.000057550 17 6 -0.000096187 0.000040439 0.000161841 18 6 0.000042022 0.000036652 0.000035565 19 6 -0.000003974 0.000160208 0.000022896 20 6 -0.000071682 -0.000139203 0.000036090 21 6 0.000091164 -0.000019534 -0.000013390 22 6 -0.000105207 -0.000098841 -0.000117213 23 1 0.000017082 0.000015791 0.000029715 24 1 0.000000724 -0.000014874 -0.000013146 25 8 -0.000051785 0.000022490 -0.000034857 26 6 0.000027953 -0.000028289 0.000035427 27 1 0.000002403 -0.000005202 0.000008387 28 1 -0.000007724 0.000022497 -0.000010409 29 1 -0.000008944 0.000012772 0.000013988 30 1 -0.000011692 0.000003540 -0.000007288 31 1 0.000016228 -0.000054176 -0.000034729 32 1 -0.000063531 -0.000024041 -0.000037511 33 8 -0.000052221 0.000087738 -0.000073144 34 1 0.000033684 -0.000009862 0.000020991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161841 RMS 0.000054829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392681 RMS 0.000064204 Search for a local minimum. Step number 15 out of a maximum of 177 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.13D-06 DEPred=-1.47D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 2.6056D-01 7.2004D-02 Trust test= 1.45D+00 RLast= 2.40D-02 DXMaxT set to 1.55D-01 ITU= 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00062 0.00341 0.00698 0.01351 0.01439 Eigenvalues --- 0.01475 0.01520 0.01537 0.01826 0.01857 Eigenvalues --- 0.01940 0.01956 0.01991 0.02120 0.02146 Eigenvalues --- 0.02161 0.02180 0.02189 0.02191 0.02209 Eigenvalues --- 0.02218 0.02234 0.02270 0.02301 0.02313 Eigenvalues --- 0.02775 0.05842 0.06480 0.08606 0.10112 Eigenvalues --- 0.10698 0.11058 0.15361 0.15746 0.15973 Eigenvalues --- 0.15994 0.15999 0.16000 0.16002 0.16004 Eigenvalues --- 0.16011 0.16021 0.16040 0.16177 0.16368 Eigenvalues --- 0.20355 0.21413 0.22011 0.22026 0.22736 Eigenvalues --- 0.22921 0.23320 0.23986 0.24119 0.24958 Eigenvalues --- 0.25011 0.25049 0.25713 0.26322 0.27500 Eigenvalues --- 0.29013 0.31842 0.33974 0.34051 0.34198 Eigenvalues --- 0.34738 0.34933 0.35306 0.35336 0.35498 Eigenvalues --- 0.35531 0.35568 0.35699 0.35804 0.35829 Eigenvalues --- 0.36020 0.36569 0.37360 0.38200 0.38972 Eigenvalues --- 0.42383 0.42482 0.42910 0.43041 0.46116 Eigenvalues --- 0.46665 0.46910 0.47461 0.47778 0.49067 Eigenvalues --- 0.49968 0.51829 0.52805 0.54291 0.70143 Eigenvalues --- 0.80496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.51398642D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61334 -0.78411 2.55176 -0.82636 -0.47558 RFO-DIIS coefs: -1.30485 -0.05912 0.28492 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00642215 RMS(Int)= 0.00003087 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84691 0.00001 0.00012 -0.00016 -0.00004 2.84687 R2 2.89562 -0.00012 -0.00017 -0.00018 -0.00034 2.89528 R3 2.07005 0.00008 0.00006 -0.00001 0.00005 2.07010 R4 2.73508 0.00008 0.00027 0.00009 0.00036 2.73543 R5 2.58528 0.00018 0.00012 0.00008 0.00019 2.58547 R6 2.05011 0.00001 0.00005 -0.00005 -0.00000 2.05011 R7 2.74820 0.00003 -0.00000 0.00003 0.00002 2.74823 R8 2.74553 0.00003 -0.00020 0.00012 -0.00008 2.74544 R9 2.56397 -0.00001 -0.00007 0.00006 -0.00001 2.56396 R10 2.05038 -0.00000 0.00005 -0.00005 0.00000 2.05038 R11 2.69967 -0.00003 0.00001 -0.00005 -0.00003 2.69964 R12 2.04303 -0.00001 0.00005 -0.00003 0.00002 2.04305 R13 2.69469 0.00005 -0.00001 0.00000 -0.00000 2.69469 R14 2.58693 0.00002 -0.00016 0.00014 -0.00002 2.58692 R15 2.56870 0.00003 -0.00008 0.00009 0.00001 2.56871 R16 2.04344 -0.00002 0.00006 -0.00007 -0.00001 2.04343 R17 2.04210 -0.00010 0.00003 -0.00008 -0.00004 2.04206 R18 2.41235 0.00010 0.00019 -0.00020 -0.00001 2.41234 R19 2.41231 -0.00000 0.00024 -0.00023 0.00001 2.41232 R20 2.63788 0.00001 0.00004 -0.00009 -0.00005 2.63783 R21 2.63431 0.00011 -0.00009 0.00005 -0.00004 2.63427 R22 2.62559 -0.00007 -0.00007 0.00003 -0.00005 2.62555 R23 2.04606 -0.00005 0.00007 0.00001 0.00008 2.04614 R24 2.63622 0.00012 -0.00009 0.00008 -0.00001 2.63621 R25 2.04765 -0.00000 0.00003 -0.00003 0.00000 2.04766 R26 2.63918 -0.00008 0.00007 0.00000 0.00007 2.63926 R27 2.58397 -0.00004 -0.00002 -0.00001 -0.00003 2.58394 R28 2.63115 0.00002 -0.00006 0.00002 -0.00004 2.63111 R29 2.04264 0.00001 0.00004 -0.00004 -0.00001 2.04263 R30 2.05025 -0.00000 0.00002 0.00003 0.00005 2.05030 R31 2.69633 -0.00001 0.00010 -0.00003 0.00007 2.69640 R32 2.05500 0.00000 0.00002 -0.00001 0.00000 2.05500 R33 2.06555 -0.00002 -0.00002 -0.00001 -0.00003 2.06552 R34 2.06562 -0.00000 0.00003 -0.00000 0.00003 2.06564 R35 1.82619 -0.00003 0.00008 0.00002 0.00010 1.82629 A1 2.00552 -0.00006 0.00138 -0.00018 0.00120 2.00672 A2 1.85450 0.00002 -0.00103 0.00056 -0.00048 1.85402 A3 1.90945 0.00004 -0.00002 -0.00039 -0.00043 1.90902 A4 1.85679 -0.00005 -0.00010 -0.00023 -0.00032 1.85648 A5 1.95126 0.00007 -0.00010 -0.00001 -0.00012 1.95114 A6 1.87891 -0.00002 -0.00024 0.00032 0.00007 1.87898 A7 2.23088 0.00039 0.00097 -0.00006 0.00071 2.23159 A8 2.00735 -0.00026 -0.00023 0.00008 -0.00035 2.00699 A9 2.04491 -0.00013 -0.00017 -0.00001 -0.00038 2.04454 A10 2.09778 -0.00017 -0.00019 -0.00008 -0.00025 2.09753 A11 2.17805 0.00024 0.00039 -0.00003 0.00036 2.17842 A12 2.00732 -0.00007 -0.00020 0.00011 -0.00011 2.00721 A13 2.14227 0.00004 0.00015 -0.00006 0.00006 2.14233 A14 2.05710 -0.00002 -0.00021 0.00012 -0.00008 2.05702 A15 2.08382 -0.00002 0.00006 -0.00006 0.00001 2.08383 A16 2.10587 0.00004 0.00014 -0.00010 0.00002 2.10589 A17 2.10632 -0.00000 0.00025 -0.00008 0.00017 2.10649 A18 2.07099 -0.00003 -0.00039 0.00019 -0.00019 2.07080 A19 2.06303 -0.00004 -0.00032 0.00026 -0.00007 2.06296 A20 2.11071 -0.00013 0.00020 -0.00027 -0.00007 2.11065 A21 2.10943 0.00017 0.00012 0.00001 0.00014 2.10957 A22 2.11616 -0.00001 0.00019 -0.00017 0.00001 2.11617 A23 2.06612 0.00001 -0.00042 0.00030 -0.00012 2.06600 A24 2.10089 -0.00000 0.00022 -0.00013 0.00010 2.10099 A25 2.13166 0.00004 0.00015 -0.00004 0.00009 2.13175 A26 2.07345 -0.00004 0.00017 0.00007 0.00024 2.07369 A27 2.07802 -0.00000 -0.00031 -0.00003 -0.00033 2.07769 A28 2.09881 0.00023 0.00004 0.00019 0.00023 2.09904 A29 2.09706 -0.00010 0.00006 -0.00012 -0.00007 2.09699 A30 2.08731 -0.00013 -0.00010 -0.00006 -0.00016 2.08715 A31 2.14817 -0.00002 0.00037 -0.00005 0.00028 2.14845 A32 2.08167 0.00002 -0.00009 -0.00017 -0.00030 2.08137 A33 2.05309 0.00000 -0.00020 0.00022 0.00001 2.05310 A34 2.11695 -0.00001 0.00014 -0.00013 0.00001 2.11697 A35 2.09006 0.00005 -0.00041 0.00022 -0.00020 2.08987 A36 2.07616 -0.00004 0.00029 -0.00010 0.00018 2.07634 A37 2.10022 0.00001 0.00006 -0.00006 0.00001 2.10023 A38 2.10621 -0.00001 0.00008 -0.00007 0.00000 2.10621 A39 2.07675 0.00000 -0.00014 0.00013 -0.00001 2.07674 A40 2.08107 0.00003 -0.00019 0.00016 -0.00003 2.08104 A41 2.02846 0.00002 0.00004 -0.00004 -0.00000 2.02846 A42 2.17365 -0.00005 0.00014 -0.00012 0.00003 2.17368 A43 2.08649 -0.00002 0.00010 -0.00011 -0.00001 2.08647 A44 2.11437 -0.00000 0.00000 0.00003 0.00003 2.11440 A45 2.08232 0.00002 -0.00010 0.00009 -0.00002 2.08231 A46 2.12851 -0.00000 0.00008 -0.00008 0.00001 2.12852 A47 2.08609 -0.00002 -0.00013 0.00011 -0.00002 2.08607 A48 2.06859 0.00002 0.00005 -0.00003 0.00001 2.06860 A49 2.06395 -0.00008 -0.00004 0.00011 0.00007 2.06402 A50 1.84765 0.00002 -0.00012 0.00012 -0.00000 1.84765 A51 1.94166 -0.00003 -0.00010 0.00010 0.00000 1.94166 A52 1.94126 -0.00002 -0.00006 -0.00001 -0.00008 1.94118 A53 1.90977 0.00001 0.00009 -0.00010 -0.00001 1.90976 A54 1.90988 0.00002 0.00008 -0.00006 0.00002 1.90990 A55 1.91237 0.00000 0.00011 -0.00005 0.00006 1.91243 A56 1.88601 0.00000 -0.00016 0.00014 -0.00002 1.88599 D1 1.10154 0.00009 -0.00587 -0.00103 -0.00691 1.09464 D2 -2.05004 0.00010 -0.00966 0.00025 -0.00940 -2.05944 D3 -3.13354 0.00000 -0.00589 -0.00104 -0.00694 -3.14048 D4 -0.00194 0.00002 -0.00967 0.00024 -0.00944 -0.01138 D5 -1.10981 0.00001 -0.00677 -0.00055 -0.00732 -1.11713 D6 2.02179 0.00003 -0.01056 0.00073 -0.00982 2.01198 D7 -2.03385 -0.00004 0.00237 0.00008 0.00244 -2.03141 D8 1.13295 -0.00001 0.00237 0.00043 0.00279 1.13574 D9 2.20254 0.00001 0.00294 -0.00037 0.00256 2.20510 D10 -0.91385 0.00003 0.00293 -0.00002 0.00292 -0.91093 D11 0.15593 0.00002 0.00334 -0.00061 0.00273 0.15867 D12 -2.96045 0.00005 0.00333 -0.00026 0.00309 -2.95737 D13 -2.94984 -0.00003 -0.00161 -0.00171 -0.00333 -2.95317 D14 1.09154 -0.00003 -0.00333 -0.00116 -0.00448 1.08706 D15 -0.94171 0.00001 -0.00300 -0.00107 -0.00407 -0.94578 D16 -3.13533 0.00006 -0.00268 0.00049 -0.00220 -3.13753 D17 0.01474 0.00007 -0.00233 0.00071 -0.00164 0.01310 D18 0.01644 0.00005 0.00114 -0.00081 0.00034 0.01678 D19 -3.11667 0.00005 0.00149 -0.00060 0.00090 -3.11577 D20 3.14023 -0.00000 0.00081 0.00007 0.00088 3.14111 D21 0.00115 0.00001 0.00006 0.00064 0.00070 0.00185 D22 -0.00905 -0.00000 0.00050 -0.00012 0.00037 -0.00867 D23 3.13506 0.00001 -0.00025 0.00044 0.00019 3.13525 D24 -3.13864 -0.00002 -0.00019 -0.00032 -0.00051 -3.13916 D25 0.01481 0.00001 -0.00081 0.00031 -0.00051 0.01430 D26 0.01103 -0.00002 0.00014 -0.00011 0.00002 0.01106 D27 -3.11870 0.00001 -0.00048 0.00051 0.00003 -3.11867 D28 0.00235 0.00002 -0.00065 0.00024 -0.00041 0.00194 D29 -3.13897 0.00001 -0.00054 0.00036 -0.00018 -3.13914 D30 3.14139 0.00001 0.00010 -0.00034 -0.00023 3.14116 D31 0.00008 -0.00000 0.00022 -0.00021 0.00001 0.00008 D32 0.00302 -0.00001 0.00016 -0.00012 0.00004 0.00307 D33 3.13959 -0.00002 0.00057 -0.00036 0.00021 3.13980 D34 -3.13884 -0.00000 0.00005 -0.00024 -0.00019 -3.13903 D35 -0.00228 -0.00001 0.00046 -0.00048 -0.00002 -0.00230 D36 -0.00101 -0.00001 0.00047 -0.00012 0.00035 -0.00066 D37 3.13430 -0.00000 -0.00003 -0.00004 -0.00009 3.13421 D38 -3.13758 -0.00001 0.00006 0.00012 0.00018 -3.13740 D39 -0.00227 -0.00000 -0.00045 0.00020 -0.00025 -0.00253 D40 -3.13778 0.00003 -0.00288 0.00087 -0.00201 -3.13979 D41 0.00449 -0.00002 -0.00170 -0.00067 -0.00237 0.00212 D42 -0.00135 0.00002 -0.00247 0.00063 -0.00184 -0.00319 D43 3.14092 -0.00002 -0.00129 -0.00091 -0.00220 3.13872 D44 -0.00637 0.00003 -0.00061 0.00023 -0.00038 -0.00675 D45 3.12334 -0.00000 0.00002 -0.00040 -0.00038 3.12296 D46 -3.14155 0.00002 -0.00008 0.00016 0.00007 -3.14149 D47 -0.01185 -0.00001 0.00054 -0.00047 0.00007 -0.01178 D48 -3.12660 0.00003 -0.00022 0.00050 0.00028 -3.12632 D49 0.01955 0.00001 -0.00007 0.00033 0.00025 0.01980 D50 -0.00982 0.00000 -0.00023 0.00015 -0.00008 -0.00990 D51 3.13632 -0.00002 -0.00009 -0.00002 -0.00010 3.13622 D52 3.12638 -0.00001 0.00021 -0.00024 -0.00003 3.12635 D53 -0.01551 -0.00003 0.00059 -0.00066 -0.00008 -0.01558 D54 0.00863 0.00002 0.00021 0.00009 0.00030 0.00893 D55 -3.13326 -0.00001 0.00058 -0.00033 0.00026 -3.13301 D56 0.00436 -0.00002 -0.00011 -0.00006 -0.00017 0.00419 D57 -3.13800 -0.00001 0.00010 -0.00023 -0.00013 -3.13812 D58 3.14143 0.00001 -0.00024 0.00010 -0.00015 3.14128 D59 -0.00092 0.00001 -0.00004 -0.00006 -0.00011 -0.00103 D60 0.00265 0.00001 0.00048 -0.00026 0.00021 0.00287 D61 3.14108 0.00001 0.00019 -0.00024 -0.00005 3.14103 D62 -3.13819 0.00001 0.00028 -0.00010 0.00017 -3.13802 D63 0.00024 0.00001 -0.00001 -0.00008 -0.00009 0.00015 D64 -0.00385 0.00001 -0.00050 0.00050 -0.00000 -0.00386 D65 3.13499 -0.00000 -0.00057 0.00020 -0.00037 3.13462 D66 3.14118 0.00001 -0.00019 0.00047 0.00028 3.14147 D67 -0.00316 -0.00001 -0.00026 0.00017 -0.00008 -0.00324 D68 -3.13105 -0.00006 -0.00145 -0.00023 -0.00169 -3.13274 D69 0.00719 -0.00005 -0.00176 -0.00020 -0.00196 0.00523 D70 -0.00190 -0.00003 0.00016 -0.00042 -0.00026 -0.00216 D71 3.13998 -0.00000 -0.00022 -0.00000 -0.00022 3.13976 D72 -3.14080 -0.00001 0.00022 -0.00012 0.00010 -3.14070 D73 0.00109 0.00002 -0.00015 0.00029 0.00014 0.00123 D74 3.13973 0.00001 0.00244 -0.00007 0.00237 -3.14109 D75 -1.07041 0.00001 0.00242 -0.00006 0.00236 -1.06806 D76 1.06677 -0.00002 0.00244 -0.00006 0.00238 1.06915 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.031397 0.001800 NO RMS Displacement 0.006419 0.001200 NO Predicted change in Energy=-2.387361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111304 -0.098150 0.051955 2 6 0 0.075922 -0.225762 1.552624 3 6 0 1.107663 -0.053704 2.434553 4 6 0 0.885763 -0.224511 3.861637 5 6 0 1.870642 -0.067293 4.781511 6 6 0 3.195534 0.282617 4.377667 7 6 0 3.449973 0.464575 2.986433 8 6 0 2.464245 0.310339 2.063255 9 1 0 2.692515 0.473893 1.019770 10 1 0 4.450202 0.736278 2.678207 11 7 0 4.192946 0.444689 5.301188 12 8 0 5.371949 0.759392 4.926350 13 8 0 3.949111 0.281440 6.543547 14 1 0 1.669075 -0.204663 5.834769 15 1 0 -0.113117 -0.490848 4.191128 16 1 0 -0.894716 -0.474028 1.968761 17 6 0 1.027394 -1.098130 -0.660926 18 6 0 2.148701 -0.713369 -1.397886 19 6 0 2.943885 -1.651344 -2.044618 20 6 0 2.631277 -3.009026 -1.973483 21 6 0 1.508484 -3.413349 -1.247917 22 6 0 0.725196 -2.457866 -0.605984 23 1 0 -0.144182 -2.790233 -0.048418 24 1 0 1.234074 -4.456488 -1.177691 25 8 0 3.469755 -3.857869 -2.641391 26 6 0 3.184224 -5.255451 -2.606721 27 1 0 3.965805 -5.733134 -3.192827 28 1 0 3.210599 -5.639908 -1.583880 29 1 0 2.210631 -5.471610 -3.054204 30 1 0 3.813981 -1.341801 -2.611403 31 1 0 2.411976 0.334593 -1.467563 32 1 0 -0.905619 -0.307884 -0.297174 33 8 0 0.425496 1.268625 -0.306587 34 1 0 0.276316 1.371181 -1.255911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506501 0.000000 3 C 2.582921 1.368171 0.000000 4 C 3.889658 2.446914 1.454299 0.000000 5 C 5.046278 3.697546 2.467901 1.356787 0.000000 6 C 5.326279 4.239257 2.871935 2.420436 1.428589 7 C 4.480461 3.730495 2.461625 2.795710 2.449383 8 C 3.122263 2.500447 1.452826 2.451908 2.807826 9 H 2.815413 2.760436 2.189000 3.439234 3.888322 10 H 5.139991 4.618093 3.443254 3.876705 3.423995 11 N 6.671501 5.608130 4.240868 3.668459 2.434191 12 O 7.222845 6.356135 5.005428 4.714609 3.600491 13 O 7.550736 6.337835 5.006993 4.102770 2.747075 14 H 5.989903 4.568955 3.449557 2.123021 1.081135 15 H 4.163812 2.658517 2.183336 1.085017 2.112640 16 H 2.197159 1.084870 2.098370 2.610621 3.965374 17 C 1.532117 2.562445 3.267913 4.608346 5.603018 18 C 2.575174 3.638638 4.025731 5.431076 6.219299 19 C 3.851174 4.816393 5.097758 6.415261 7.089224 20 C 4.350386 5.168155 5.521423 6.696938 7.406909 21 C 3.825222 4.478389 5.000846 6.055082 6.905161 22 C 2.525472 3.172292 3.895015 4.997330 6.004331 23 H 2.706041 3.031219 3.901391 4.788763 5.899333 24 H 4.665593 5.166718 5.696384 6.589825 7.428482 25 O 5.715662 6.503849 6.768778 7.884649 8.486760 26 C 6.565756 7.229070 7.535563 8.510755 9.122963 27 H 7.559024 8.245098 8.490719 9.465573 10.004076 28 H 6.556879 6.998344 7.195541 8.024030 8.565496 29 H 6.552058 7.300600 7.790808 8.781582 9.524739 30 H 4.727575 5.705940 5.868988 7.191874 7.749588 31 H 2.790930 3.859102 4.132616 5.571562 6.285338 32 H 1.095450 2.095690 3.402976 4.528986 5.792974 33 O 1.447530 2.410822 3.118935 4.451449 5.455444 34 H 1.974000 3.237013 4.042396 5.395087 6.407929 6 7 8 9 10 6 C 0.000000 7 C 1.425966 0.000000 8 C 2.427356 1.359303 0.000000 9 H 3.400748 2.107508 1.080609 0.000000 10 H 2.160593 1.081334 2.122172 2.430786 0.000000 11 N 1.368937 2.431151 3.672964 4.536814 2.651647 12 O 2.294591 2.746668 4.105326 4.745760 2.429876 13 O 2.293232 3.596629 4.720029 5.668172 3.924133 14 H 2.165795 3.425273 3.888682 4.969113 4.310907 15 H 3.402972 3.880687 3.436938 4.342788 4.961718 16 H 4.806816 4.559929 3.450620 3.829799 5.525965 17 C 5.656387 4.649103 3.386663 2.840532 5.121569 18 C 5.953559 4.722617 3.623126 2.747797 4.900298 19 C 6.711875 5.481305 4.577430 3.737686 5.502255 20 C 7.175681 6.110396 5.228894 4.592825 6.242917 21 C 6.939272 6.061138 5.073775 4.653492 6.425540 22 C 6.200774 5.373131 4.220437 3.886983 5.904586 23 H 6.339270 5.720319 4.569092 4.454480 6.401494 24 H 7.560982 6.816671 5.894039 5.591471 7.223313 25 O 8.153894 7.096218 6.365430 5.724716 7.096872 26 C 8.913585 8.004542 7.301031 6.798427 8.089128 27 H 9.700256 8.767037 8.148905 7.608840 8.749685 28 H 8.403366 7.629533 7.018837 6.665281 7.769025 29 H 9.450601 8.559413 7.725519 7.223468 8.741515 30 H 7.201966 5.893324 5.138461 4.211871 5.718668 31 H 5.897743 4.575195 3.531288 2.506977 4.637146 32 H 6.246782 5.509079 4.160506 3.910509 6.215141 33 O 5.530602 4.542900 3.269704 2.744120 5.038913 34 H 6.437702 5.375083 4.114521 3.438294 5.770763 11 12 13 14 15 11 N 0.000000 12 O 1.276553 0.000000 13 O 1.276543 2.206407 0.000000 14 H 2.660130 3.932671 2.436642 0.000000 15 H 4.544188 5.673588 4.757310 2.441243 0.000000 16 H 6.150887 7.038447 6.705374 4.646676 2.355864 17 C 6.924435 7.317321 7.895826 6.588178 5.021154 18 C 7.099128 7.249435 8.203504 7.266370 6.033442 19 C 7.740437 7.765406 8.860175 8.111891 7.041061 20 C 8.202914 8.325860 9.225164 8.352191 7.202454 21 C 8.061115 8.394028 8.961866 7.777268 6.383871 22 C 7.439408 7.908842 8.307420 6.888479 5.252068 23 H 7.608790 8.232609 8.345311 6.677198 4.823058 24 H 8.645943 9.032537 9.457109 8.212299 6.809218 25 O 9.061985 9.066871 10.085968 9.403917 8.417667 26 C 9.800211 9.884919 10.722388 9.953135 8.932225 27 H 10.505493 10.490528 11.444316 10.832196 9.931866 28 H 9.240751 9.381128 10.082799 9.324942 8.420845 29 H 10.428074 10.607005 11.324165 10.346393 9.094099 30 H 8.120607 7.978721 9.298725 8.788148 7.900674 31 H 6.999997 7.058613 8.157419 7.359807 6.251258 32 H 7.609427 8.236027 8.408993 6.651348 4.561402 33 O 6.805857 7.218749 7.766256 6.436872 4.859557 34 H 7.693759 8.034930 8.689563 7.396000 5.769666 16 17 18 19 20 16 H 0.000000 17 C 3.316514 0.000000 18 C 4.544666 1.395880 0.000000 19 C 5.676983 2.427671 1.389379 0.000000 20 C 5.865162 2.819001 2.415415 1.395022 0.000000 21 C 4.976143 2.436441 2.778895 2.408271 1.396634 22 C 3.631673 1.393996 2.386786 2.764548 2.409766 23 H 3.161822 2.147316 3.375165 3.849421 3.384807 24 H 5.503808 3.404164 3.859530 3.397624 2.163471 25 O 7.193920 4.183721 3.630339 2.345513 1.367362 26 C 7.773982 5.071622 4.812909 3.655587 2.398576 27 H 8.827506 6.043844 5.632204 4.361619 3.269332 28 H 7.494077 5.123082 5.043114 4.023936 2.721937 29 H 7.736225 5.123978 5.038659 4.018876 2.721988 30 H 6.625916 3.410103 2.154230 1.083573 2.141348 31 H 4.836982 2.149518 1.082771 2.135384 3.388781 32 H 2.272044 2.119752 3.271828 4.435891 4.755609 33 O 3.155473 2.467665 2.844059 4.229569 5.093360 34 H 3.895462 2.648703 2.805590 4.107753 5.024636 21 22 23 24 25 21 C 0.000000 22 C 1.392323 0.000000 23 H 2.135035 1.084973 0.000000 24 H 1.080913 2.140162 2.439519 0.000000 25 O 2.446620 3.692626 4.574264 2.738436 0.000000 26 C 2.836863 4.228031 4.868316 2.546282 1.426873 27 H 3.899039 5.284002 5.953148 3.626700 2.016623 28 H 2.822700 4.154382 4.661850 2.339257 2.088337 29 H 2.827034 4.157276 4.665798 2.346366 2.088054 30 H 3.386107 3.848103 4.932941 4.291005 2.539683 31 H 3.861556 3.374222 4.279305 4.942261 4.480347 32 H 4.046693 2.716128 2.608395 4.750213 6.102593 33 O 4.896922 3.750493 4.106764 5.847183 6.403106 34 H 4.940650 3.909668 4.353415 5.906365 6.281765 26 27 28 29 30 26 C 0.000000 27 H 1.087461 0.000000 28 H 1.093026 1.779814 0.000000 29 H 1.093092 1.779957 1.786088 0.000000 30 H 3.963997 4.432258 4.460224 4.452205 0.000000 31 H 5.756965 6.496787 6.028764 6.022455 2.466635 32 H 6.821968 7.845313 6.857795 6.631463 5.357170 33 O 7.447467 8.359953 7.557520 7.494456 4.858841 34 H 7.361581 8.236217 7.607427 7.334795 4.659689 31 32 33 34 31 H 0.000000 32 H 3.576174 0.000000 33 O 2.483220 2.063331 0.000000 34 H 2.383349 2.266144 0.966431 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952026 2.412218 0.057592 2 6 0 -0.310982 2.183556 -0.731123 3 6 0 -1.309634 1.284100 -0.475068 4 6 0 -2.462492 1.200780 -1.357656 5 6 0 -3.481512 0.328532 -1.153573 6 6 0 -3.465105 -0.562551 -0.037073 7 6 0 -2.353406 -0.505685 0.854147 8 6 0 -1.332688 0.369243 0.653299 9 1 0 -0.516188 0.394103 1.360707 10 1 0 -2.341448 -1.174098 1.704066 11 7 0 -4.491256 -1.443394 0.175330 12 8 0 -4.464492 -2.232656 1.178295 13 8 0 -5.481351 -1.480475 -0.629592 14 1 0 -4.322079 0.293257 -1.832584 15 1 0 -2.495821 1.868078 -2.212563 16 1 0 -0.432834 2.825071 -1.597468 17 6 0 1.903258 1.212670 0.117787 18 6 0 2.226349 0.554939 1.305846 19 6 0 3.108088 -0.518710 1.319575 20 6 0 3.697399 -0.961617 0.135247 21 6 0 3.393348 -0.311228 -1.062724 22 6 0 2.506350 0.761965 -1.055400 23 1 0 2.283322 1.256172 -1.995179 24 1 0 3.837115 -0.624513 -1.997227 25 8 0 4.551875 -2.023370 0.245839 26 6 0 5.187534 -2.505075 -0.937319 27 1 0 5.811193 -3.338094 -0.621564 28 1 0 4.453107 -2.856831 -1.666422 29 1 0 5.814292 -1.733475 -1.391913 30 1 0 3.349393 -1.024088 2.247204 31 1 0 1.781475 0.880075 2.237923 32 1 0 1.495047 3.211208 -0.458890 33 8 0 0.612206 2.895419 1.379099 34 1 0 1.425128 3.196737 1.806129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381024 0.1568661 0.1375293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1431.3248289723 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.46D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000581 -0.000229 0.000071 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20389347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1720 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2462 2140. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -935.971349780 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033678 -0.000045384 -0.000017264 2 6 0.000154021 0.000055870 -0.000067049 3 6 0.000025931 0.000066424 -0.000022273 4 6 -0.000018928 -0.000016217 0.000022091 5 6 0.000026438 -0.000018422 0.000025263 6 6 -0.000020224 -0.000015911 0.000004730 7 6 0.000012645 0.000044605 0.000007563 8 6 0.000082076 0.000001016 0.000007478 9 1 -0.000056077 -0.000003200 0.000089733 10 1 -0.000019937 0.000005437 -0.000020908 11 7 -0.000071163 -0.000014683 -0.000022803 12 8 0.000099287 0.000066489 0.000079537 13 8 -0.000008474 -0.000036814 -0.000040338 14 1 0.000005825 -0.000003931 -0.000020850 15 1 0.000008555 -0.000006761 0.000000598 16 1 -0.000030067 -0.000038924 -0.000050498 17 6 -0.000121217 -0.000021290 0.000193047 18 6 0.000023902 0.000076279 0.000027047 19 6 0.000015563 0.000172000 0.000014146 20 6 -0.000109472 -0.000156083 0.000035763 21 6 0.000110285 -0.000021843 -0.000042506 22 6 -0.000096461 -0.000123520 -0.000094944 23 1 0.000028358 0.000022619 0.000023871 24 1 0.000006623 -0.000020458 -0.000012668 25 8 -0.000031144 0.000007861 -0.000014264 26 6 0.000013860 -0.000006058 0.000020815 27 1 -0.000003032 -0.000001405 0.000003053 28 1 -0.000006056 0.000021996 -0.000005524 29 1 -0.000004294 0.000008511 0.000024534 30 1 -0.000011623 0.000002614 -0.000003870 31 1 0.000031893 -0.000079820 -0.000052045 32 1 -0.000053936 0.000011659 -0.000058031 33 8 -0.000029293 0.000073160 -0.000074702 34 1 0.000012457 -0.000005817 0.000041266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193047 RMS 0.000055237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412528 RMS 0.000070849 Search for a local minimum. Step number 16 out of a maximum of 177 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 2.33D-06 DEPred=-2.39D-06 R=-9.77D-01 Trust test=-9.77D-01 RLast= 2.40D-02 DXMaxT set to 7.75D-02 ITU= -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00059 0.00347 0.00638 0.01353 0.01430 Eigenvalues --- 0.01479 0.01524 0.01588 0.01825 0.01864 Eigenvalues --- 0.01936 0.01962 0.01994 0.02127 0.02146 Eigenvalues --- 0.02162 0.02185 0.02188 0.02196 0.02210 Eigenvalues --- 0.02218 0.02237 0.02301 0.02308 0.02333 Eigenvalues --- 0.02961 0.05832 0.06496 0.08593 0.10116 Eigenvalues --- 0.10586 0.10702 0.15157 0.15761 0.15980 Eigenvalues --- 0.15994 0.15999 0.16000 0.16002 0.16006 Eigenvalues --- 0.16011 0.16028 0.16068 0.16172 0.16425 Eigenvalues --- 0.20404 0.21359 0.22014 0.22037 0.22685 Eigenvalues --- 0.22936 0.23238 0.23947 0.24024 0.24963 Eigenvalues --- 0.25004 0.25034 0.25837 0.26471 0.27992 Eigenvalues --- 0.28995 0.32084 0.34033 0.34059 0.34202 Eigenvalues --- 0.34794 0.34943 0.35307 0.35331 0.35495 Eigenvalues --- 0.35539 0.35579 0.35707 0.35808 0.35841 Eigenvalues --- 0.36059 0.36631 0.37382 0.38221 0.39220 Eigenvalues --- 0.42390 0.42490 0.42945 0.43041 0.46118 Eigenvalues --- 0.46678 0.46930 0.47455 0.47786 0.49080 Eigenvalues --- 0.49983 0.51815 0.53264 0.54405 0.70485 Eigenvalues --- 0.80509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.02036868D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45201 0.06957 0.47842 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05279652 RMS(Int)= 0.00061829 Iteration 2 RMS(Cart)= 0.00100550 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84687 -0.00001 -0.00020 0.00142 0.00122 2.84809 R2 2.89528 -0.00007 0.00033 -0.00083 -0.00050 2.89478 R3 2.07010 0.00007 -0.00004 0.00001 -0.00003 2.07007 R4 2.73543 0.00007 -0.00009 -0.00136 -0.00145 2.73398 R5 2.58547 0.00013 0.00001 -0.00019 -0.00018 2.58529 R6 2.05011 0.00002 -0.00002 0.00005 0.00003 2.05014 R7 2.74823 0.00002 -0.00002 0.00018 0.00016 2.74839 R8 2.74544 0.00003 0.00020 -0.00016 0.00004 2.74548 R9 2.56396 -0.00002 0.00015 -0.00027 -0.00013 2.56383 R10 2.05038 -0.00001 -0.00004 0.00007 0.00003 2.05041 R11 2.69964 -0.00004 -0.00013 0.00032 0.00018 2.69983 R12 2.04305 -0.00002 -0.00005 0.00006 0.00001 2.04306 R13 2.69469 0.00004 -0.00014 0.00037 0.00024 2.69492 R14 2.58692 0.00003 0.00048 -0.00097 -0.00049 2.58643 R15 2.56871 0.00005 0.00013 -0.00024 -0.00011 2.56860 R16 2.04343 -0.00001 -0.00005 0.00004 -0.00001 2.04342 R17 2.04206 -0.00010 -0.00005 -0.00032 -0.00037 2.04169 R18 2.41234 0.00008 -0.00039 0.00093 0.00054 2.41288 R19 2.41232 -0.00003 -0.00043 0.00097 0.00054 2.41286 R20 2.63783 0.00004 -0.00002 0.00016 0.00014 2.63798 R21 2.63427 0.00013 0.00010 0.00016 0.00025 2.63452 R22 2.62555 -0.00005 0.00007 -0.00027 -0.00019 2.62535 R23 2.04614 -0.00007 -0.00012 0.00008 -0.00004 2.04610 R24 2.63621 0.00014 0.00005 0.00009 0.00015 2.63636 R25 2.04766 -0.00001 -0.00003 0.00003 0.00000 2.04766 R26 2.63926 -0.00011 -0.00011 0.00021 0.00009 2.63935 R27 2.58394 -0.00005 0.00011 -0.00050 -0.00039 2.58355 R28 2.63111 0.00002 0.00009 -0.00015 -0.00006 2.63105 R29 2.04263 0.00002 -0.00003 0.00005 0.00002 2.04265 R30 2.05030 -0.00002 -0.00005 0.00019 0.00014 2.05044 R31 2.69640 -0.00003 -0.00022 0.00057 0.00035 2.69675 R32 2.05500 -0.00000 -0.00000 -0.00002 -0.00002 2.05498 R33 2.06552 -0.00001 0.00005 -0.00016 -0.00011 2.06541 R34 2.06564 -0.00001 -0.00002 -0.00003 -0.00005 2.06559 R35 1.82629 -0.00004 -0.00012 0.00015 0.00003 1.82632 A1 2.00672 -0.00011 -0.00121 -0.00239 -0.00360 2.00312 A2 1.85402 0.00004 0.00109 -0.00203 -0.00094 1.85308 A3 1.90902 0.00005 0.00021 0.00202 0.00222 1.91124 A4 1.85648 -0.00006 0.00017 -0.00023 -0.00007 1.85641 A5 1.95114 0.00013 0.00010 0.00033 0.00044 1.95158 A6 1.87898 -0.00004 -0.00027 0.00241 0.00215 1.88113 A7 2.23159 0.00041 -0.00053 0.00242 0.00188 2.23347 A8 2.00699 -0.00027 0.00031 -0.00195 -0.00165 2.00534 A9 2.04454 -0.00015 0.00025 -0.00041 -0.00017 2.04436 A10 2.09753 -0.00020 0.00011 -0.00028 -0.00017 2.09736 A11 2.17842 0.00026 -0.00025 0.00061 0.00036 2.17878 A12 2.00721 -0.00006 0.00014 -0.00033 -0.00019 2.00702 A13 2.14233 0.00003 -0.00008 0.00017 0.00009 2.14243 A14 2.05702 -0.00001 0.00019 -0.00028 -0.00009 2.05693 A15 2.08383 -0.00002 -0.00012 0.00011 -0.00001 2.08382 A16 2.10589 0.00003 -0.00014 0.00028 0.00014 2.10603 A17 2.10649 -0.00002 -0.00030 0.00021 -0.00008 2.10641 A18 2.07080 -0.00001 0.00044 -0.00049 -0.00006 2.07074 A19 2.06296 -0.00002 0.00033 -0.00065 -0.00032 2.06265 A20 2.11065 -0.00015 -0.00012 0.00001 -0.00011 2.11054 A21 2.10957 0.00017 -0.00022 0.00064 0.00042 2.10999 A22 2.11617 -0.00002 -0.00015 0.00031 0.00016 2.11633 A23 2.06600 0.00004 0.00044 -0.00075 -0.00030 2.06570 A24 2.10099 -0.00002 -0.00029 0.00043 0.00014 2.10113 A25 2.13175 0.00003 -0.00011 0.00020 0.00009 2.13183 A26 2.07369 -0.00005 -0.00021 -0.00023 -0.00044 2.07325 A27 2.07769 0.00002 0.00032 0.00002 0.00034 2.07803 A28 2.09904 0.00019 -0.00018 0.00103 0.00085 2.09989 A29 2.09699 -0.00013 0.00001 -0.00018 -0.00016 2.09683 A30 2.08715 -0.00007 0.00016 -0.00085 -0.00069 2.08646 A31 2.14845 0.00000 -0.00057 0.00163 0.00106 2.14951 A32 2.08137 0.00001 0.00042 -0.00136 -0.00095 2.08042 A33 2.05310 -0.00001 0.00014 -0.00015 -0.00000 2.05309 A34 2.11697 -0.00002 -0.00009 -0.00007 -0.00016 2.11681 A35 2.08987 0.00008 0.00042 -0.00034 0.00008 2.08994 A36 2.07634 -0.00007 -0.00034 0.00043 0.00009 2.07643 A37 2.10023 0.00001 -0.00007 0.00025 0.00018 2.10041 A38 2.10621 -0.00001 -0.00005 -0.00005 -0.00010 2.10611 A39 2.07674 0.00000 0.00012 -0.00020 -0.00008 2.07666 A40 2.08104 0.00004 0.00018 -0.00016 0.00002 2.08106 A41 2.02846 0.00004 -0.00007 0.00011 0.00003 2.02849 A42 2.17368 -0.00007 -0.00010 0.00005 -0.00005 2.17363 A43 2.08647 -0.00002 -0.00007 -0.00009 -0.00016 2.08631 A44 2.11440 -0.00001 -0.00002 -0.00001 -0.00004 2.11436 A45 2.08231 0.00003 0.00009 0.00010 0.00019 2.08250 A46 2.12852 0.00001 -0.00009 0.00020 0.00011 2.12863 A47 2.08607 -0.00003 0.00008 0.00010 0.00018 2.08624 A48 2.06860 0.00002 0.00001 -0.00030 -0.00029 2.06831 A49 2.06402 -0.00012 0.00004 -0.00021 -0.00017 2.06385 A50 1.84765 0.00002 0.00014 -0.00027 -0.00013 1.84752 A51 1.94166 -0.00003 0.00009 -0.00025 -0.00017 1.94150 A52 1.94118 -0.00001 0.00015 -0.00049 -0.00034 1.94084 A53 1.90976 0.00001 -0.00010 0.00022 0.00013 1.90989 A54 1.90990 0.00002 -0.00011 0.00041 0.00030 1.91020 A55 1.91243 -0.00000 -0.00016 0.00038 0.00022 1.91265 A56 1.88599 0.00000 0.00012 -0.00093 -0.00081 1.88518 D1 1.09464 0.00014 0.00458 0.02957 0.03414 1.12878 D2 -2.05944 0.00017 0.00788 0.03520 0.04307 -2.01637 D3 -3.14048 0.00003 0.00484 0.02655 0.03139 -3.10909 D4 -0.01138 0.00006 0.00814 0.03218 0.04032 0.02895 D5 -1.11713 0.00002 0.00521 0.02929 0.03451 -1.08262 D6 2.01198 0.00005 0.00852 0.03492 0.04344 2.05541 D7 -2.03141 -0.00006 -0.00402 0.04980 0.04579 -1.98563 D8 1.13574 -0.00004 -0.00377 0.04426 0.04049 1.17624 D9 2.20510 -0.00000 -0.00480 0.05384 0.04904 2.25414 D10 -0.91093 0.00003 -0.00455 0.04830 0.04375 -0.86719 D11 0.15867 0.00001 -0.00464 0.05090 0.04626 0.20492 D12 -2.95737 0.00004 -0.00439 0.04536 0.04097 -2.91640 D13 -2.95317 -0.00002 0.00449 -0.03224 -0.02775 -2.98091 D14 1.08706 -0.00001 0.00585 -0.03093 -0.02508 1.06198 D15 -0.94578 0.00002 0.00574 -0.03229 -0.02655 -0.97233 D16 -3.13753 0.00014 0.00180 0.00498 0.00678 -3.13074 D17 0.01310 0.00014 0.00137 0.00472 0.00609 0.01919 D18 0.01678 0.00011 -0.00156 -0.00074 -0.00231 0.01447 D19 -3.11577 0.00010 -0.00199 -0.00101 -0.00300 -3.11877 D20 3.14111 -0.00002 -0.00074 -0.00214 -0.00288 3.13822 D21 0.00185 0.00001 -0.00037 -0.00239 -0.00276 -0.00092 D22 -0.00867 -0.00001 -0.00035 -0.00190 -0.00225 -0.01092 D23 3.13525 0.00001 0.00001 -0.00214 -0.00213 3.13312 D24 -3.13916 -0.00002 0.00036 0.00213 0.00249 -3.13667 D25 0.01430 0.00001 0.00067 0.00327 0.00395 0.01824 D26 0.01106 -0.00003 -0.00004 0.00187 0.00183 0.01289 D27 -3.11867 0.00001 0.00026 0.00302 0.00328 -3.11539 D28 0.00194 0.00004 0.00041 0.00038 0.00078 0.00272 D29 -3.13914 0.00002 0.00035 -0.00018 0.00017 -3.13897 D30 3.14116 0.00001 0.00003 0.00063 0.00066 -3.14136 D31 0.00008 -0.00001 -0.00002 0.00007 0.00005 0.00013 D32 0.00307 -0.00002 -0.00006 0.00126 0.00121 0.00427 D33 3.13980 -0.00002 -0.00045 0.00214 0.00169 3.14149 D34 -3.13903 -0.00000 -0.00001 0.00181 0.00180 -3.13723 D35 -0.00230 -0.00000 -0.00040 0.00269 0.00229 -0.00001 D36 -0.00066 -0.00002 -0.00034 -0.00128 -0.00162 -0.00228 D37 3.13421 -0.00000 0.00002 -0.00208 -0.00206 3.13215 D38 -3.13740 -0.00001 0.00006 -0.00216 -0.00210 -3.13950 D39 -0.00253 0.00000 0.00041 -0.00295 -0.00254 -0.00507 D40 -3.13979 0.00005 0.00174 -0.00322 -0.00148 -3.14127 D41 0.00212 0.00004 0.00169 -0.00209 -0.00040 0.00172 D42 -0.00319 0.00005 0.00134 -0.00232 -0.00098 -0.00417 D43 3.13872 0.00004 0.00129 -0.00119 0.00009 3.13882 D44 -0.00675 0.00004 0.00038 -0.00035 0.00004 -0.00671 D45 3.12296 0.00000 0.00007 -0.00149 -0.00142 3.12153 D46 -3.14149 0.00002 0.00002 0.00047 0.00049 -3.14099 D47 -0.01178 -0.00001 -0.00029 -0.00068 -0.00097 -0.01275 D48 -3.12632 0.00003 0.00040 -0.00655 -0.00615 -3.13247 D49 0.01980 0.00001 0.00056 -0.01183 -0.01128 0.00853 D50 -0.00990 0.00000 0.00015 -0.00110 -0.00095 -0.01085 D51 3.13622 -0.00002 0.00032 -0.00639 -0.00607 3.13015 D52 3.12635 -0.00001 -0.00048 0.00789 0.00741 3.13376 D53 -0.01558 -0.00004 -0.00099 0.00907 0.00807 -0.00751 D54 0.00893 0.00002 -0.00023 0.00262 0.00239 0.01132 D55 -3.13301 -0.00001 -0.00075 0.00380 0.00306 -3.12995 D56 0.00419 -0.00001 0.00025 -0.00162 -0.00137 0.00282 D57 -3.13812 -0.00001 0.00007 -0.00169 -0.00162 -3.13974 D58 3.14128 0.00001 0.00009 0.00363 0.00372 -3.13819 D59 -0.00103 0.00001 -0.00009 0.00355 0.00347 0.00244 D60 0.00287 0.00000 -0.00058 0.00287 0.00229 0.00516 D61 3.14103 0.00001 -0.00020 0.00186 0.00166 -3.14049 D62 -3.13802 0.00000 -0.00041 0.00294 0.00253 -3.13549 D63 0.00015 0.00001 -0.00003 0.00193 0.00190 0.00205 D64 -0.00386 0.00001 0.00050 -0.00139 -0.00088 -0.00474 D65 3.13462 -0.00000 0.00077 -0.00359 -0.00282 3.13180 D66 3.14147 0.00001 0.00009 -0.00029 -0.00020 3.14127 D67 -0.00324 -0.00001 0.00036 -0.00249 -0.00214 -0.00537 D68 -3.13274 -0.00005 0.00126 -0.00283 -0.00157 -3.13431 D69 0.00523 -0.00005 0.00166 -0.00390 -0.00224 0.00298 D70 -0.00216 -0.00002 -0.00010 -0.00139 -0.00149 -0.00366 D71 3.13976 -0.00000 0.00041 -0.00256 -0.00215 3.13761 D72 -3.14070 -0.00001 -0.00036 0.00077 0.00041 -3.14029 D73 0.00123 0.00001 0.00016 -0.00040 -0.00025 0.00098 D74 -3.14109 -0.00000 -0.00293 0.00538 0.00245 -3.13864 D75 -1.06806 0.00001 -0.00292 0.00535 0.00243 -1.06562 D76 1.06915 -0.00003 -0.00296 0.00532 0.00236 1.07151 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.200607 0.001800 NO RMS Displacement 0.052892 0.001200 NO Predicted change in Energy=-1.028395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121729 -0.113382 0.058918 2 6 0 0.092678 -0.251137 1.559473 3 6 0 1.118671 -0.054323 2.442780 4 6 0 0.903732 -0.249235 3.867927 5 6 0 1.884086 -0.072532 4.788999 6 6 0 3.196916 0.324366 4.388884 7 6 0 3.443320 0.533357 2.999875 8 6 0 2.462126 0.359195 2.075501 9 1 0 2.682848 0.545432 1.034398 10 1 0 4.433600 0.842435 2.694769 11 7 0 4.189814 0.504256 5.313588 12 8 0 5.358940 0.859467 4.943066 13 8 0 3.952471 0.316048 6.553966 14 1 0 1.687896 -0.229058 5.840603 15 1 0 -0.086010 -0.550701 4.194765 16 1 0 -0.867951 -0.539280 1.973166 17 6 0 1.031590 -1.114326 -0.659992 18 6 0 2.182823 -0.737876 -1.353997 19 6 0 2.974595 -1.677961 -2.001630 20 6 0 2.629544 -3.029427 -1.973648 21 6 0 1.476131 -3.425013 -1.292565 22 6 0 0.695816 -2.467381 -0.650283 23 1 0 -0.198681 -2.792747 -0.129383 24 1 0 1.174997 -4.462594 -1.258754 25 8 0 3.468351 -3.880957 -2.637291 26 6 0 3.151355 -5.272344 -2.644128 27 1 0 3.940454 -5.754019 -3.216715 28 1 0 3.137120 -5.680184 -1.630203 29 1 0 2.187804 -5.455900 -3.126485 30 1 0 3.867168 -1.374903 -2.536044 31 1 0 2.469701 0.305461 -1.392722 32 1 0 -0.897290 -0.319460 -0.286203 33 8 0 0.440125 1.252890 -0.294700 34 1 0 0.310532 1.353035 -1.247170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507145 0.000000 3 C 2.584605 1.368075 0.000000 4 C 3.890827 2.446788 1.454384 0.000000 5 C 5.047894 3.697415 2.467982 1.356721 0.000000 6 C 5.328884 4.239465 2.872251 2.420559 1.428686 7 C 4.483355 3.730548 2.461649 2.795616 2.449342 8 C 3.125283 2.500614 1.452845 2.451850 2.807773 9 H 2.818675 2.760291 2.188582 3.438842 3.888049 10 H 5.143300 4.618268 3.443316 3.876598 3.423885 11 N 6.674005 5.608076 4.240927 3.668244 2.433980 12 O 7.227013 6.357331 5.006627 4.715296 3.600968 13 O 7.552791 6.337560 5.006940 4.102336 2.746693 14 H 5.991172 4.568729 3.449602 2.122916 1.081139 15 H 4.164089 2.658276 2.183369 1.085032 2.112590 16 H 2.196634 1.084885 2.098187 2.610193 3.964905 17 C 1.531851 2.559820 3.279998 4.611592 5.612806 18 C 2.575738 3.618553 4.001897 5.398456 6.186140 19 C 3.851312 4.798200 5.082660 6.386033 7.062524 20 C 4.350147 5.161156 5.535235 6.695662 7.418378 21 C 3.824632 4.485705 5.044019 6.086368 6.956362 22 C 2.524649 3.187246 3.945719 5.037621 6.060782 23 H 2.705017 3.065438 3.981257 4.864489 5.993995 24 H 4.664899 5.181717 5.756508 6.641448 7.506715 25 O 5.715246 6.494889 6.780210 7.879373 8.494926 26 C 6.565058 7.227606 7.565460 8.525860 9.159443 27 H 7.558387 8.240089 8.513453 9.471878 10.029926 28 H 6.552480 6.994084 7.232817 8.044418 8.615220 29 H 6.554231 7.310082 7.831781 8.813625 9.577462 30 H 4.727957 5.681803 5.838395 7.145623 7.699678 31 H 2.792071 3.830861 4.082377 5.516735 6.220892 32 H 1.095434 2.095525 3.403196 4.528289 5.792642 33 O 1.446762 2.412628 3.108541 4.449581 5.448464 34 H 1.972787 3.240073 4.031064 5.392900 6.398722 6 7 8 9 10 6 C 0.000000 7 C 1.426092 0.000000 8 C 2.427524 1.359243 0.000000 9 H 3.400840 2.107502 1.080415 0.000000 10 H 2.160511 1.081330 2.122199 2.431086 0.000000 11 N 1.368679 2.431330 3.673030 4.536971 2.651793 12 O 2.295168 2.748079 4.106669 4.747396 2.431333 13 O 2.293145 3.596946 4.720131 5.668350 3.924534 14 H 2.165851 3.425278 3.888633 4.968840 4.310831 15 H 3.403091 3.880607 3.436886 4.342349 4.961622 16 H 4.806737 4.559796 3.450672 3.829629 5.525965 17 C 5.678875 4.682513 3.420617 2.890053 5.163043 18 C 5.927683 4.707557 3.611514 2.757052 4.894475 19 C 6.700553 5.488596 4.586461 3.774395 5.526053 20 C 7.214683 6.171839 5.282651 4.672344 6.327721 21 C 7.021240 6.161458 5.161035 4.757663 6.546493 22 C 6.280331 5.465973 4.305726 3.982899 6.009599 23 H 6.454550 5.841182 4.677194 4.560815 6.530576 24 H 7.674566 6.945556 6.001967 5.710734 7.375105 25 O 8.193018 7.159919 6.418861 5.804415 7.188393 26 C 8.988242 8.102233 7.379984 6.899099 8.218181 27 H 9.764464 8.855747 8.219756 7.703027 8.871418 28 H 8.502212 7.754965 7.117721 6.787102 7.932894 29 H 9.534702 8.659088 7.807127 7.319426 8.865643 30 H 7.161800 5.870904 5.123240 4.223548 5.709539 31 H 5.827192 4.504973 3.468647 2.448250 4.566489 32 H 6.247677 5.510581 4.162198 3.912724 6.217281 33 O 5.513439 4.515654 3.241146 2.701260 5.005322 34 H 6.415176 5.340751 4.081325 3.389050 5.727067 11 12 13 14 15 11 N 0.000000 12 O 1.276839 0.000000 13 O 1.276829 2.206458 0.000000 14 H 2.659904 3.932814 2.436048 0.000000 15 H 4.543937 5.674153 4.756723 2.441102 0.000000 16 H 6.150477 7.039245 6.704609 4.646037 2.355220 17 C 6.948226 7.349563 7.913198 6.593343 5.013519 18 C 7.073018 7.231336 8.171798 7.229531 5.997616 19 C 7.729892 7.768684 8.839148 8.078090 7.002380 20 C 8.247737 8.391307 9.255406 8.354118 7.181061 21 C 8.151348 8.503886 9.038575 7.819275 6.388485 22 C 7.523722 8.006135 8.381795 6.937285 5.268720 23 H 7.730139 8.363944 8.459541 6.765531 4.872137 24 H 8.772365 9.181083 9.570182 8.281713 6.828903 25 O 9.108626 9.138258 10.115751 9.401121 8.390534 26 C 9.888010 10.001902 10.792444 9.978332 8.918795 27 H 10.582734 10.598695 11.502699 10.845932 9.910448 28 H 9.357974 9.534746 10.178419 9.360981 8.404190 29 H 10.524558 10.726491 11.407916 10.391268 9.101203 30 H 8.077874 7.947005 9.246344 8.731003 7.849249 31 H 6.926246 6.985473 8.083846 7.295061 6.203602 32 H 7.610176 8.238661 8.409041 6.650497 4.559684 33 O 6.787747 7.196090 7.753610 6.433898 4.866729 34 H 7.668950 8.003065 8.671608 7.391663 5.778937 16 17 18 19 20 16 H 0.000000 17 C 3.297341 0.000000 18 C 4.518481 1.395956 0.000000 19 C 5.644533 2.427538 1.389277 0.000000 20 C 5.831865 2.819000 2.415520 1.395100 0.000000 21 C 4.948451 2.436604 2.779189 2.408393 1.396684 22 C 3.611845 1.394129 2.386962 2.764444 2.409667 23 H 3.153847 2.147606 3.375461 3.849381 3.384699 24 H 5.478260 3.404406 3.859833 3.397734 2.163504 25 O 7.157278 4.183510 3.630204 2.345432 1.367158 26 C 7.737966 5.071421 4.812888 3.655631 2.398438 27 H 8.789148 6.043598 5.632112 4.361601 3.269113 28 H 7.446728 5.120705 5.041169 4.022705 2.720680 29 H 7.714740 5.125395 5.039989 4.019597 2.722487 30 H 6.591858 3.409982 2.154080 1.083573 2.141367 31 H 4.814843 2.149617 1.082752 2.135334 3.388880 32 H 2.270227 2.119459 3.286692 4.447438 4.757095 33 O 3.172720 2.467181 2.849957 4.234033 5.094180 34 H 3.916662 2.636773 2.808700 4.105287 5.011144 21 22 23 24 25 21 C 0.000000 22 C 1.392291 0.000000 23 H 2.134888 1.085047 0.000000 24 H 1.080925 2.140263 2.439438 0.000000 25 O 2.446449 3.692336 4.573940 2.738273 0.000000 26 C 2.836500 4.227636 4.867760 2.545770 1.427057 27 H 3.898655 5.283582 5.952578 3.626175 2.016675 28 H 2.821114 4.152386 4.660185 2.338895 2.088338 29 H 2.827409 4.157985 4.665866 2.345389 2.087955 30 H 3.386186 3.847996 4.932893 4.291048 2.539609 31 H 3.861820 3.374394 4.279625 4.942526 4.480218 32 H 4.036130 2.698908 2.574839 4.733475 6.104973 33 O 4.894059 3.745962 4.099096 5.842619 6.404238 34 H 4.918376 3.885910 4.323917 5.879539 6.268886 26 27 28 29 30 26 C 0.000000 27 H 1.087448 0.000000 28 H 1.092968 1.779836 0.000000 29 H 1.093065 1.780112 1.786159 0.000000 30 H 3.964104 4.432307 4.459704 4.452350 0.000000 31 H 5.756960 6.496720 6.027420 6.023179 2.466521 32 H 6.817800 7.843857 6.842526 6.630838 5.373621 33 O 7.446426 8.359860 7.558099 7.488741 4.865547 34 H 7.342848 8.219833 7.589630 7.308732 4.663958 31 32 33 34 31 H 0.000000 32 H 3.598825 0.000000 33 O 2.494484 2.064227 0.000000 34 H 2.404290 2.275858 0.966448 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950247 2.395195 0.078593 2 6 0 -0.301977 2.160978 -0.726742 3 6 0 -1.311753 1.273330 -0.473637 4 6 0 -2.445622 1.178387 -1.379484 5 6 0 -3.473042 0.314759 -1.181383 6 6 0 -3.485953 -0.554583 -0.047706 7 6 0 -2.394671 -0.483938 0.867636 8 6 0 -1.365389 0.382110 0.672492 9 1 0 -0.565970 0.419265 1.398334 10 1 0 -2.405930 -1.134374 1.731396 11 7 0 -4.519773 -1.427765 0.157357 12 8 0 -4.519586 -2.199266 1.174758 13 8 0 -5.491141 -1.476879 -0.669882 14 1 0 -4.298665 0.270361 -1.877972 15 1 0 -2.457010 1.829470 -2.247388 16 1 0 -0.399862 2.782987 -1.610200 17 6 0 1.910993 1.203293 0.132490 18 6 0 2.188365 0.498625 1.305180 19 6 0 3.075249 -0.570714 1.311621 20 6 0 3.714830 -0.963023 0.135469 21 6 0 3.457843 -0.264537 -1.046394 22 6 0 2.566062 0.804569 -1.031769 23 1 0 2.381643 1.337786 -1.958589 24 1 0 3.943111 -0.536370 -1.973228 25 8 0 4.568849 -2.025713 0.237755 26 6 0 5.253303 -2.457756 -0.937555 27 1 0 5.865690 -3.302519 -0.631122 28 1 0 4.549860 -2.779757 -1.709606 29 1 0 5.895840 -1.667297 -1.333929 30 1 0 3.281984 -1.111863 2.227345 31 1 0 1.706788 0.786154 2.231335 32 1 0 1.490174 3.204289 -0.425212 33 8 0 0.593901 2.858833 1.401914 34 1 0 1.403675 3.140270 1.848100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5446971 0.1549917 0.1367043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1430.1276560065 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.34D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003881 0.002534 -0.000117 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20420643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1647 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1745 590. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -935.971359200 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050330 0.000019629 0.000046779 2 6 0.000163960 0.000125712 -0.000068878 3 6 0.000024629 0.000016805 -0.000045741 4 6 -0.000064020 0.000029626 0.000013716 5 6 -0.000026956 0.000045070 0.000069700 6 6 0.000000585 -0.000013388 -0.000086545 7 6 0.000067542 0.000050369 0.000100577 8 6 0.000101767 0.000005608 -0.000003528 9 1 -0.000033548 -0.000016904 0.000019162 10 1 -0.000003533 -0.000027658 -0.000032310 11 7 0.000148329 -0.000118898 0.000212040 12 8 -0.000165642 0.000026484 -0.000102875 13 8 -0.000020510 0.000072987 -0.000099814 14 1 0.000012990 -0.000020528 -0.000031900 15 1 0.000026850 -0.000032298 0.000005028 16 1 -0.000002455 -0.000071521 -0.000046386 17 6 -0.000144566 -0.000169094 0.000237011 18 6 -0.000069051 0.000157188 -0.000039195 19 6 0.000074255 0.000147002 0.000031412 20 6 -0.000152519 -0.000095807 0.000130295 21 6 0.000099187 -0.000001172 -0.000114231 22 6 -0.000072283 -0.000102681 -0.000088578 23 1 0.000044001 0.000030437 0.000035419 24 1 0.000006365 0.000001802 0.000010343 25 8 0.000007252 -0.000097478 -0.000050705 26 6 0.000034565 0.000108395 -0.000022872 27 1 -0.000017641 -0.000010943 -0.000008643 28 1 -0.000011180 0.000000101 0.000014112 29 1 0.000005819 -0.000027687 0.000023697 30 1 -0.000005024 -0.000005351 0.000005169 31 1 0.000074312 -0.000073308 -0.000014751 32 1 -0.000046832 0.000071779 -0.000122944 33 8 -0.000002176 -0.000033117 -0.000061645 34 1 -0.000004145 0.000008840 0.000087081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237011 RMS 0.000076208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250902 RMS 0.000053561 Search for a local minimum. Step number 17 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -9.42D-06 DEPred=-1.03D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.3028D-01 4.5848D-01 Trust test= 9.16D-01 RLast= 1.53D-01 DXMaxT set to 1.30D-01 ITU= 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00337 0.00676 0.01386 0.01419 Eigenvalues --- 0.01474 0.01529 0.01557 0.01827 0.01861 Eigenvalues --- 0.01934 0.01964 0.01993 0.02129 0.02151 Eigenvalues --- 0.02166 0.02184 0.02189 0.02194 0.02212 Eigenvalues --- 0.02221 0.02235 0.02297 0.02316 0.02327 Eigenvalues --- 0.02887 0.06235 0.06590 0.08571 0.10115 Eigenvalues --- 0.10697 0.10731 0.15266 0.15743 0.15988 Eigenvalues --- 0.15997 0.15999 0.16000 0.16003 0.16012 Eigenvalues --- 0.16014 0.16029 0.16105 0.16205 0.16412 Eigenvalues --- 0.20529 0.21448 0.22015 0.22048 0.22770 Eigenvalues --- 0.22876 0.23181 0.24010 0.24440 0.24879 Eigenvalues --- 0.24988 0.25079 0.25641 0.26411 0.28597 Eigenvalues --- 0.30956 0.32742 0.34042 0.34071 0.34201 Eigenvalues --- 0.34753 0.34929 0.35303 0.35329 0.35494 Eigenvalues --- 0.35551 0.35660 0.35784 0.35819 0.35921 Eigenvalues --- 0.36206 0.37035 0.38048 0.38294 0.39014 Eigenvalues --- 0.42475 0.42559 0.43028 0.43186 0.46234 Eigenvalues --- 0.46669 0.47060 0.47495 0.48095 0.49074 Eigenvalues --- 0.50059 0.51864 0.53035 0.54549 0.70669 Eigenvalues --- 0.80584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.04886442D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18391 1.18530 -0.17803 -0.34800 2.43157 RFO-DIIS coefs: -0.81386 -0.52622 -0.93467 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03804700 RMS(Int)= 0.00031554 Iteration 2 RMS(Cart)= 0.00051762 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84809 -0.00010 -0.00090 -0.00005 -0.00095 2.84714 R2 2.89478 -0.00005 0.00037 0.00011 0.00048 2.89526 R3 2.07007 0.00007 0.00002 -0.00001 0.00001 2.07008 R4 2.73398 -0.00003 0.00099 0.00003 0.00102 2.73500 R5 2.58529 0.00005 0.00014 -0.00001 0.00013 2.58542 R6 2.05014 0.00000 -0.00006 0.00001 -0.00005 2.05009 R7 2.74839 0.00005 -0.00013 -0.00000 -0.00014 2.74825 R8 2.74548 0.00005 -0.00004 -0.00000 -0.00004 2.74544 R9 2.56383 0.00002 0.00009 0.00004 0.00013 2.56396 R10 2.05041 -0.00001 -0.00002 -0.00001 -0.00004 2.05038 R11 2.69983 0.00002 -0.00013 0.00000 -0.00013 2.69970 R12 2.04306 -0.00003 0.00000 -0.00004 -0.00003 2.04303 R13 2.69492 -0.00004 -0.00017 -0.00005 -0.00022 2.69470 R14 2.58643 -0.00003 0.00029 0.00009 0.00039 2.58681 R15 2.56860 0.00001 0.00008 0.00003 0.00011 2.56871 R16 2.04342 -0.00000 0.00001 -0.00001 0.00000 2.04342 R17 2.04169 -0.00003 0.00030 -0.00002 0.00029 2.04198 R18 2.41288 -0.00012 -0.00042 -0.00012 -0.00053 2.41234 R19 2.41286 -0.00010 -0.00039 -0.00010 -0.00050 2.41236 R20 2.63798 0.00006 -0.00016 0.00000 -0.00015 2.63782 R21 2.63452 0.00008 -0.00022 0.00004 -0.00018 2.63434 R22 2.62535 -0.00005 0.00016 0.00003 0.00019 2.62554 R23 2.04610 -0.00005 0.00008 -0.00003 0.00005 2.04616 R24 2.63636 0.00010 -0.00012 -0.00001 -0.00013 2.63622 R25 2.04766 -0.00001 0.00000 -0.00001 -0.00001 2.04765 R26 2.63935 -0.00009 -0.00004 -0.00001 -0.00006 2.63929 R27 2.58355 0.00006 0.00028 0.00006 0.00033 2.58389 R28 2.63105 0.00006 0.00001 0.00004 0.00005 2.63110 R29 2.04265 -0.00000 -0.00002 -0.00003 -0.00004 2.04261 R30 2.05044 -0.00003 -0.00008 -0.00002 -0.00010 2.05035 R31 2.69675 -0.00008 -0.00028 -0.00005 -0.00033 2.69642 R32 2.05498 -0.00000 0.00002 -0.00000 0.00002 2.05499 R33 2.06541 0.00001 0.00008 0.00001 0.00010 2.06551 R34 2.06559 -0.00001 0.00006 -0.00001 0.00005 2.06565 R35 1.82632 -0.00008 0.00002 -0.00001 0.00001 1.82634 A1 2.00312 -0.00008 0.00270 0.00002 0.00272 2.00583 A2 1.85308 0.00012 0.00075 0.00016 0.00090 1.85398 A3 1.91124 -0.00005 -0.00169 -0.00005 -0.00176 1.90948 A4 1.85641 -0.00000 0.00002 -0.00006 -0.00002 1.85639 A5 1.95158 0.00007 -0.00043 0.00014 -0.00029 1.95128 A6 1.88113 -0.00005 -0.00144 -0.00023 -0.00168 1.87945 A7 2.23347 0.00012 -0.00156 0.00001 -0.00176 2.23171 A8 2.00534 -0.00011 0.00170 0.00005 0.00155 2.00689 A9 2.04436 -0.00001 0.00046 -0.00006 0.00018 2.04455 A10 2.09736 -0.00007 0.00023 -0.00003 0.00021 2.09757 A11 2.17878 0.00008 -0.00048 0.00000 -0.00046 2.17832 A12 2.00702 -0.00001 0.00024 0.00003 0.00024 2.00726 A13 2.14243 -0.00000 -0.00009 -0.00001 -0.00012 2.14230 A14 2.05693 0.00002 0.00008 0.00002 0.00012 2.05705 A15 2.08382 -0.00001 0.00001 -0.00001 0.00001 2.08383 A16 2.10603 -0.00002 -0.00011 -0.00004 -0.00017 2.10586 A17 2.10641 0.00001 0.00013 -0.00002 0.00012 2.10653 A18 2.07074 0.00001 -0.00001 0.00006 0.00005 2.07080 A19 2.06265 0.00005 0.00032 0.00006 0.00036 2.06301 A20 2.11054 0.00007 0.00006 0.00011 0.00017 2.11071 A21 2.10999 -0.00011 -0.00038 -0.00016 -0.00054 2.10945 A22 2.11633 -0.00002 -0.00015 -0.00002 -0.00019 2.11615 A23 2.06570 0.00004 0.00020 0.00011 0.00031 2.06601 A24 2.10113 -0.00002 -0.00004 -0.00009 -0.00012 2.10101 A25 2.13183 0.00001 -0.00006 -0.00002 -0.00010 2.13173 A26 2.07325 -0.00003 0.00039 -0.00000 0.00040 2.07365 A27 2.07803 0.00003 -0.00032 0.00002 -0.00029 2.07774 A28 2.09989 -0.00022 -0.00077 -0.00018 -0.00095 2.09894 A29 2.09683 0.00008 0.00007 0.00018 0.00025 2.09708 A30 2.08646 0.00014 0.00070 0.00000 0.00070 2.08716 A31 2.14951 -0.00025 -0.00059 -0.00003 -0.00066 2.14885 A32 2.08042 0.00025 0.00054 0.00006 0.00057 2.08099 A33 2.05309 0.00000 0.00006 -0.00003 0.00002 2.05311 A34 2.11681 -0.00000 0.00011 0.00003 0.00014 2.11694 A35 2.08994 0.00009 -0.00012 0.00013 -0.00000 2.08994 A36 2.07643 -0.00008 0.00003 -0.00016 -0.00014 2.07629 A37 2.10041 -0.00001 -0.00017 -0.00001 -0.00018 2.10024 A38 2.10611 0.00000 0.00008 0.00000 0.00008 2.10620 A39 2.07666 0.00000 0.00009 0.00001 0.00009 2.07675 A40 2.08106 0.00003 0.00002 0.00000 0.00002 2.08108 A41 2.02849 -0.00004 0.00001 -0.00009 -0.00008 2.02841 A42 2.17363 0.00001 -0.00003 0.00009 0.00006 2.17369 A43 2.08631 0.00000 0.00010 0.00001 0.00011 2.08642 A44 2.11436 -0.00000 0.00005 -0.00001 0.00004 2.11440 A45 2.08250 -0.00000 -0.00014 0.00000 -0.00014 2.08236 A46 2.12863 -0.00003 -0.00010 0.00000 -0.00009 2.12854 A47 2.08624 -0.00002 -0.00010 -0.00004 -0.00015 2.08609 A48 2.06831 0.00004 0.00021 0.00004 0.00024 2.06855 A49 2.06385 0.00000 0.00007 0.00016 0.00023 2.06408 A50 1.84752 0.00002 0.00011 -0.00001 0.00010 1.84761 A51 1.94150 -0.00002 0.00017 0.00000 0.00017 1.94167 A52 1.94084 0.00004 0.00023 0.00010 0.00033 1.94117 A53 1.90989 0.00000 -0.00012 -0.00003 -0.00015 1.90974 A54 1.91020 -0.00002 -0.00023 -0.00004 -0.00027 1.90993 A55 1.91265 -0.00002 -0.00016 -0.00002 -0.00018 1.91247 A56 1.88518 0.00002 0.00064 0.00006 0.00070 1.88588 D1 1.12878 0.00001 -0.02565 -0.00020 -0.02586 1.10292 D2 -2.01637 0.00002 -0.03217 0.00019 -0.03197 -2.04834 D3 -3.10909 0.00004 -0.02357 -0.00016 -0.02375 -3.13284 D4 0.02895 0.00005 -0.03010 0.00023 -0.02987 -0.00092 D5 -1.08262 0.00002 -0.02574 -0.00037 -0.02611 -1.10873 D6 2.05541 0.00003 -0.03226 0.00002 -0.03223 2.02319 D7 -1.98563 0.00007 -0.03223 0.00001 -0.03223 -2.01785 D8 1.17624 0.00008 -0.02840 0.00011 -0.02829 1.14795 D9 2.25414 -0.00003 -0.03470 -0.00016 -0.03486 2.21927 D10 -0.86719 -0.00002 -0.03087 -0.00006 -0.03093 -0.89811 D11 0.20492 -0.00001 -0.03275 0.00008 -0.03267 0.17225 D12 -2.91640 0.00000 -0.02892 0.00017 -0.02873 -2.94513 D13 -2.98091 -0.00005 0.01887 -0.00022 0.01864 -2.96227 D14 1.06198 0.00004 0.01698 -0.00031 0.01667 1.07865 D15 -0.97233 0.00004 0.01806 -0.00018 0.01788 -0.95444 D16 -3.13074 -0.00001 -0.00489 0.00013 -0.00477 -3.13551 D17 0.01919 -0.00001 -0.00437 0.00021 -0.00417 0.01503 D18 0.01447 -0.00002 0.00172 -0.00027 0.00146 0.01594 D19 -3.11877 -0.00002 0.00224 -0.00019 0.00206 -3.11671 D20 3.13822 0.00002 0.00210 0.00032 0.00241 3.14064 D21 -0.00092 0.00003 0.00229 0.00022 0.00251 0.00160 D22 -0.01092 0.00001 0.00162 0.00024 0.00186 -0.00906 D23 3.13312 0.00002 0.00181 0.00015 0.00196 3.13508 D24 -3.13667 -0.00002 -0.00178 -0.00028 -0.00206 -3.13873 D25 0.01824 -0.00001 -0.00282 -0.00025 -0.00308 0.01516 D26 0.01289 -0.00001 -0.00128 -0.00020 -0.00148 0.01140 D27 -3.11539 -0.00001 -0.00233 -0.00017 -0.00250 -3.11789 D28 0.00272 -0.00001 -0.00057 -0.00008 -0.00065 0.00207 D29 -3.13897 0.00001 0.00002 -0.00004 -0.00002 -3.13899 D30 -3.14136 -0.00002 -0.00077 0.00002 -0.00074 3.14108 D31 0.00013 -0.00000 -0.00018 0.00006 -0.00012 0.00002 D32 0.00427 -0.00000 -0.00090 -0.00014 -0.00103 0.00324 D33 3.14149 -0.00002 -0.00125 -0.00027 -0.00152 3.13997 D34 -3.13723 -0.00002 -0.00147 -0.00018 -0.00164 -3.13887 D35 -0.00001 -0.00003 -0.00183 -0.00030 -0.00213 -0.00214 D36 -0.00228 0.00001 0.00123 0.00018 0.00140 -0.00088 D37 3.13215 0.00001 0.00165 0.00013 0.00178 3.13392 D38 -3.13950 0.00002 0.00158 0.00031 0.00189 -3.13761 D39 -0.00507 0.00003 0.00201 0.00026 0.00226 -0.00281 D40 -3.14127 0.00007 0.00165 -0.00002 0.00163 -3.13964 D41 0.00172 -0.00006 -0.00034 0.00077 0.00043 0.00215 D42 -0.00417 0.00005 0.00128 -0.00015 0.00113 -0.00304 D43 3.13882 -0.00008 -0.00071 0.00064 -0.00007 3.13875 D44 -0.00671 0.00000 -0.00009 -0.00000 -0.00009 -0.00680 D45 3.12153 -0.00000 0.00097 -0.00003 0.00093 3.12246 D46 -3.14099 -0.00000 -0.00051 0.00004 -0.00048 -3.14147 D47 -0.01275 -0.00001 0.00054 0.00001 0.00055 -0.01220 D48 -3.13247 -0.00001 0.00473 -0.00000 0.00472 -3.12775 D49 0.00853 0.00002 0.00882 0.00022 0.00903 0.01755 D50 -0.01085 -0.00002 0.00094 -0.00010 0.00085 -0.01001 D51 3.13015 0.00001 0.00503 0.00013 0.00516 3.13530 D52 3.13376 -0.00001 -0.00569 -0.00017 -0.00587 3.12789 D53 -0.00751 -0.00003 -0.00611 -0.00027 -0.00638 -0.01389 D54 0.01132 0.00001 -0.00206 -0.00008 -0.00214 0.00918 D55 -3.12995 -0.00002 -0.00248 -0.00018 -0.00265 -3.13260 D56 0.00282 0.00002 0.00104 0.00026 0.00129 0.00411 D57 -3.13974 0.00001 0.00117 0.00011 0.00128 -3.13846 D58 -3.13819 -0.00001 -0.00301 0.00004 -0.00298 -3.14117 D59 0.00244 -0.00002 -0.00288 -0.00012 -0.00300 -0.00056 D60 0.00516 -0.00001 -0.00193 -0.00025 -0.00218 0.00298 D61 -3.14049 -0.00001 -0.00140 -0.00026 -0.00166 3.14103 D62 -3.13549 -0.00000 -0.00207 -0.00009 -0.00216 -3.13765 D63 0.00205 -0.00001 -0.00153 -0.00011 -0.00164 0.00040 D64 -0.00474 -0.00000 0.00084 0.00007 0.00092 -0.00382 D65 3.13180 0.00001 0.00221 0.00021 0.00243 3.13423 D66 3.14127 0.00000 0.00026 0.00009 0.00035 -3.14156 D67 -0.00537 0.00002 0.00163 0.00023 0.00187 -0.00351 D68 -3.13431 -0.00003 0.00137 -0.00046 0.00090 -3.13341 D69 0.00298 -0.00004 0.00193 -0.00048 0.00145 0.00443 D70 -0.00366 0.00000 0.00118 0.00009 0.00127 -0.00238 D71 3.13761 0.00003 0.00159 0.00019 0.00178 3.13939 D72 -3.14029 -0.00001 -0.00017 -0.00005 -0.00021 -3.14050 D73 0.00098 0.00001 0.00024 0.00005 0.00029 0.00127 D74 -3.13864 -0.00001 -0.00149 -0.00017 -0.00166 -3.14030 D75 -1.06562 -0.00000 -0.00148 -0.00021 -0.00169 -1.06731 D76 1.07151 -0.00002 -0.00141 -0.00017 -0.00157 1.06994 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.148519 0.001800 NO RMS Displacement 0.038096 0.001200 NO Predicted change in Energy=-9.168257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113616 -0.102557 0.054187 2 6 0 0.079517 -0.232524 1.554825 3 6 0 1.110022 -0.054034 2.436878 4 6 0 0.890217 -0.230949 3.863555 5 6 0 1.874218 -0.068313 4.783426 6 6 0 3.195934 0.293950 4.379964 7 6 0 3.448086 0.482547 2.989190 8 6 0 2.463212 0.322849 2.066033 9 1 0 2.689327 0.492122 1.023036 10 1 0 4.445775 0.763842 2.681349 11 7 0 4.192525 0.461364 5.303338 12 8 0 5.368538 0.787266 4.928666 13 8 0 3.950991 0.292080 6.545361 14 1 0 1.674395 -0.210624 5.836348 15 1 0 -0.106201 -0.506748 4.192702 16 1 0 -0.888565 -0.491286 1.970496 17 6 0 1.028588 -1.102669 -0.659920 18 6 0 2.158952 -0.719935 -1.383978 19 6 0 2.953510 -1.658363 -2.030818 20 6 0 2.631200 -3.014405 -1.972760 21 6 0 1.499282 -3.416635 -1.260292 22 6 0 0.716693 -2.460722 -0.618162 23 1 0 -0.160046 -2.791392 -0.071169 24 1 0 1.217119 -4.458359 -1.200744 25 8 0 3.469855 -3.863767 -2.639725 26 6 0 3.175263 -5.259732 -2.617581 27 1 0 3.959200 -5.738185 -3.199893 28 1 0 3.189873 -5.651542 -1.597306 29 1 0 2.204483 -5.466553 -3.075470 30 1 0 3.830488 -1.350410 -2.587768 31 1 0 2.429505 0.326779 -1.443973 32 1 0 -0.903646 -0.311593 -0.294336 33 8 0 0.428625 1.264123 -0.303075 34 1 0 0.286454 1.365579 -1.253617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506641 0.000000 3 C 2.583098 1.368144 0.000000 4 C 3.889842 2.446931 1.454310 0.000000 5 C 5.046443 3.697538 2.467891 1.356787 0.000000 6 C 5.326373 4.239180 2.871881 2.420440 1.428618 7 C 4.480545 3.730414 2.461607 2.795762 2.449447 8 C 3.122355 2.500356 1.452822 2.451957 2.807872 9 H 2.815422 2.760257 2.188936 3.439212 3.888319 10 H 5.140061 4.618010 3.443245 3.876753 3.424050 11 N 6.671514 5.608001 4.240761 3.668449 2.434217 12 O 7.222641 6.355826 5.005173 4.714508 3.600470 13 O 7.550929 6.337900 5.007048 4.102924 2.747232 14 H 5.990083 4.568978 3.449555 2.123031 1.081123 15 H 4.164011 2.658587 2.183361 1.085012 2.112639 16 H 2.197206 1.084861 2.098345 2.610653 3.965407 17 C 1.532105 2.561832 3.270540 4.608782 5.604909 18 C 2.575437 3.632930 4.017788 5.420829 6.208265 19 C 3.851334 4.811412 5.092409 6.406116 7.080046 20 C 4.350356 5.166604 5.524734 6.696358 7.409353 21 C 3.825054 4.480980 5.012751 6.064104 6.919419 22 C 2.525212 3.176906 3.908980 5.008770 6.020019 23 H 2.705631 3.041226 3.923838 4.810507 5.926254 24 H 4.665359 5.171555 5.713304 6.604921 7.450810 25 O 5.715611 6.501890 6.771616 7.883182 8.488504 26 C 6.565704 7.229484 7.544008 8.515586 9.133370 27 H 7.558958 8.244488 8.497092 9.467872 10.011392 28 H 6.556067 6.998286 7.206422 8.030706 8.580042 29 H 6.552780 7.304120 7.802512 8.791411 9.540037 30 H 4.727812 5.699169 5.859061 7.177600 7.733386 31 H 2.791444 3.850721 4.116681 5.554307 6.264579 32 H 1.095439 2.095771 3.403047 4.529073 5.793046 33 O 1.447302 2.411145 3.115957 4.450743 5.453221 34 H 1.973740 3.237916 4.038976 5.394337 6.404915 6 7 8 9 10 6 C 0.000000 7 C 1.425974 0.000000 8 C 2.427343 1.359301 0.000000 9 H 3.400719 2.107503 1.080567 0.000000 10 H 2.160600 1.081331 2.122179 2.430832 0.000000 11 N 1.368884 2.431033 3.672854 4.536689 2.651501 12 O 2.294481 2.746372 4.105030 4.745444 2.429501 13 O 2.293264 3.596602 4.720044 5.668147 3.924024 14 H 2.165809 3.425314 3.888715 4.969096 4.310934 15 H 3.402981 3.880735 3.436981 4.342753 4.961761 16 H 4.806793 4.559894 3.450559 3.829633 5.525925 17 C 5.661128 4.656489 3.394271 2.851974 5.130800 18 C 5.943595 4.715127 3.616980 2.746651 4.894694 19 C 6.705850 5.479834 4.577093 3.744382 5.504402 20 C 7.184792 6.125105 5.241882 4.612364 6.263270 21 C 6.961290 6.087656 5.096797 4.680617 6.457147 22 C 6.222227 5.397807 4.243053 3.912046 5.932169 23 H 6.371384 5.753529 4.598654 4.483044 6.436586 24 H 7.592395 6.851665 5.923220 5.623154 7.264038 25 O 8.163191 7.111653 6.378499 5.744459 7.119060 26 C 8.933613 8.030198 7.321780 6.824518 8.122579 27 H 9.717174 8.789965 8.167257 7.632983 8.780781 28 H 8.430698 7.663528 7.045668 6.697861 7.812895 29 H 9.473641 8.585944 7.747204 7.248354 8.773949 30 H 7.187201 5.882892 5.130994 4.211303 5.710711 31 H 5.874243 4.551341 3.510170 2.486157 4.612445 32 H 6.246785 5.509063 4.160480 3.910356 6.215108 33 O 5.525404 4.535087 3.261628 2.732275 5.029370 34 H 6.430451 5.364427 4.104344 3.423430 5.757256 11 12 13 14 15 11 N 0.000000 12 O 1.276557 0.000000 13 O 1.276565 2.206435 0.000000 14 H 2.660197 3.932730 2.436862 0.000000 15 H 4.544206 5.673526 4.757514 2.441267 0.000000 16 H 6.150842 7.038239 6.705546 4.646757 2.355956 17 C 6.929441 7.323887 7.899484 6.588954 5.019045 18 C 7.088800 7.240343 8.192069 7.254467 6.022933 19 C 7.734226 7.761951 8.851556 8.100888 7.029953 20 C 8.213422 8.341187 9.232176 8.352175 7.196848 21 C 8.085399 8.423012 8.982965 7.789189 6.385934 22 C 7.462182 7.934506 8.327945 6.902234 5.257335 23 H 7.642685 8.268640 8.377762 6.702559 4.837674 24 H 8.681003 9.073067 9.489092 8.232437 6.815839 25 O 9.073107 9.083923 10.092986 9.402816 8.410697 26 C 9.823783 9.915769 10.741688 9.960673 8.929659 27 H 10.525863 10.518613 11.460111 10.836416 9.927028 28 H 9.273177 9.423011 10.109845 9.335923 8.417672 29 H 10.454518 10.638971 11.347799 10.359840 9.097541 30 H 8.104514 7.964423 9.280428 8.770038 7.885687 31 H 6.975139 7.032816 8.132994 7.339079 6.236720 32 H 7.609362 8.235748 8.409125 6.651449 4.561525 33 O 6.800238 7.211190 7.762281 6.435786 4.861484 34 H 7.685614 8.023880 8.683622 7.394485 5.772536 16 17 18 19 20 16 H 0.000000 17 C 3.311851 0.000000 18 C 4.537856 1.395875 0.000000 19 C 5.668697 2.427649 1.389378 0.000000 20 C 5.856974 2.818980 2.415424 1.395028 0.000000 21 C 4.969655 2.436481 2.778966 2.408322 1.396653 22 C 3.627214 1.394034 2.386822 2.764548 2.409738 23 H 3.160637 2.147386 3.375226 3.849443 3.384795 24 H 5.498031 3.404216 3.859590 3.397654 2.163478 25 O 7.184957 4.183668 3.630296 2.345461 1.367334 26 C 7.765515 5.071668 4.812942 3.655588 2.398602 27 H 8.818373 6.043836 5.632164 4.361547 3.269315 28 H 7.482721 5.122703 5.042722 4.023590 2.721686 29 H 7.731882 5.124558 5.039206 4.019285 2.722332 30 H 6.617048 3.410076 2.154215 1.083568 2.141356 31 H 4.830882 2.149565 1.082779 2.135359 3.388776 32 H 2.271999 2.119666 3.276213 4.439236 4.755779 33 O 3.159996 2.467589 2.845851 4.230965 5.093622 34 H 3.901733 2.644898 2.805817 4.106270 5.019886 21 22 23 24 25 21 C 0.000000 22 C 1.392317 0.000000 23 H 2.135020 1.084996 0.000000 24 H 1.080902 2.140183 2.439529 0.000000 25 O 2.446615 3.692581 4.574238 2.738435 0.000000 26 C 2.836926 4.228084 4.868388 2.546360 1.426882 27 H 3.899082 5.284028 5.953208 3.626783 2.016603 28 H 2.822496 4.154115 4.661707 2.339381 2.088341 29 H 2.827427 4.157752 4.666187 2.346473 2.088053 30 H 3.386149 3.848098 4.932957 4.291023 2.539630 31 H 3.861633 3.374293 4.279412 4.942326 4.480271 32 H 4.043318 2.710926 2.598490 4.744986 6.102975 33 O 4.896128 3.749231 4.104573 5.845881 6.403458 34 H 4.933616 3.902497 4.344877 5.898066 6.277053 26 27 28 29 30 26 C 0.000000 27 H 1.087457 0.000000 28 H 1.093019 1.779791 0.000000 29 H 1.093093 1.779971 1.786109 0.000000 30 H 3.963963 4.432137 4.459948 4.452458 0.000000 31 H 5.756962 6.496692 6.028432 6.022883 2.466573 32 H 6.820487 7.844580 6.853443 6.630896 5.361996 33 O 7.447257 8.359954 7.558171 7.492786 4.860892 34 H 7.355294 8.230462 7.601838 7.326391 4.660121 31 32 33 34 31 H 0.000000 32 H 3.583167 0.000000 33 O 2.486722 2.063469 0.000000 34 H 2.389144 2.269243 0.966455 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951114 2.407886 0.064422 2 6 0 -0.308957 2.178657 -0.729077 3 6 0 -1.310233 1.281731 -0.474540 4 6 0 -2.458156 1.195714 -1.363298 5 6 0 -3.479185 0.325357 -1.161182 6 6 0 -3.470021 -0.560745 -0.040607 7 6 0 -2.363511 -0.500821 0.856859 8 6 0 -1.340787 0.372200 0.657940 9 1 0 -0.528651 0.399931 1.370183 10 1 0 -2.357226 -1.165257 1.709949 11 7 0 -4.498040 -1.439802 0.169819 12 8 0 -4.477663 -2.224390 1.176599 13 8 0 -5.483547 -1.479863 -0.640606 14 1 0 -4.315872 0.287814 -1.844829 15 1 0 -2.485883 1.859160 -2.221390 16 1 0 -0.424596 2.815691 -1.599559 17 6 0 1.904569 1.210010 0.122397 18 6 0 2.213784 0.537918 1.306097 19 6 0 3.096830 -0.534683 1.317406 20 6 0 3.701403 -0.962058 0.135058 21 6 0 3.411410 -0.297141 -1.058437 22 6 0 2.522977 0.774838 -1.048725 23 1 0 2.311258 1.280695 -1.984941 24 1 0 3.867462 -0.597999 -1.991094 25 8 0 4.555945 -2.023985 0.243091 26 6 0 5.206332 -2.490749 -0.938061 27 1 0 5.826677 -3.327226 -0.624948 28 1 0 4.481109 -2.833968 -1.680316 29 1 0 5.838029 -1.713251 -1.375448 30 1 0 3.327534 -1.051094 2.241643 31 1 0 1.757489 0.851251 2.236703 32 1 0 1.493812 3.209774 -0.447869 33 8 0 0.606621 2.885131 1.386634 34 1 0 1.418885 3.179267 1.819931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5398462 0.1563995 0.1373372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1431.0704407085 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.41D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002561 -0.001814 0.000030 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20451963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2124 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2297 2200. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -935.971352978 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008343 -0.000031249 -0.000023432 2 6 0.000184317 0.000042135 -0.000069477 3 6 0.000014098 0.000065917 -0.000030446 4 6 -0.000008593 -0.000011292 0.000026740 5 6 0.000031344 -0.000011014 0.000007449 6 6 -0.000019518 -0.000023464 0.000007997 7 6 -0.000012926 0.000037720 -0.000001220 8 6 0.000108574 0.000011492 0.000024226 9 1 -0.000054658 -0.000013618 0.000096703 10 1 -0.000020205 0.000002221 -0.000015541 11 7 -0.000075992 0.000000395 -0.000024749 12 8 0.000118904 0.000047966 0.000075250 13 8 -0.000004856 -0.000024125 -0.000025565 14 1 0.000002805 -0.000004495 -0.000011927 15 1 0.000005030 -0.000004662 0.000001000 16 1 -0.000036510 -0.000042424 -0.000061970 17 6 -0.000169374 -0.000057351 0.000214502 18 6 0.000044128 0.000094950 0.000017478 19 6 -0.000005832 0.000177944 0.000013332 20 6 -0.000101931 -0.000156031 0.000053178 21 6 0.000111369 -0.000008190 -0.000052380 22 6 -0.000082669 -0.000113133 -0.000095517 23 1 0.000025433 0.000023933 0.000013095 24 1 0.000004463 -0.000024365 -0.000010274 25 8 -0.000019722 0.000004132 -0.000014028 26 6 0.000008905 0.000000610 0.000015751 27 1 -0.000004750 -0.000003899 -0.000001821 28 1 -0.000009324 0.000019677 -0.000000408 29 1 -0.000001097 0.000006265 0.000026873 30 1 -0.000008824 0.000000695 -0.000002375 31 1 0.000021474 -0.000076601 -0.000065328 32 1 -0.000055348 0.000010464 -0.000061450 33 8 0.000001362 0.000070230 -0.000091745 34 1 0.000001579 -0.000010831 0.000066080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214502 RMS 0.000059192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464384 RMS 0.000072122 Search for a local minimum. Step number 18 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 6.22D-06 DEPred=-9.17D-06 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.10D-01 DXMaxT set to 6.51D-02 ITU= -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00030 0.00346 0.00633 0.01349 0.01429 Eigenvalues --- 0.01476 0.01502 0.01570 0.01823 0.01859 Eigenvalues --- 0.01937 0.01965 0.01982 0.02106 0.02144 Eigenvalues --- 0.02166 0.02184 0.02186 0.02192 0.02209 Eigenvalues --- 0.02227 0.02241 0.02297 0.02321 0.02351 Eigenvalues --- 0.02881 0.06131 0.06542 0.08554 0.10113 Eigenvalues --- 0.10175 0.10700 0.15379 0.15773 0.15969 Eigenvalues --- 0.15990 0.15996 0.15998 0.16001 0.16006 Eigenvalues --- 0.16014 0.16028 0.16066 0.16186 0.16260 Eigenvalues --- 0.20522 0.21371 0.21995 0.22043 0.22723 Eigenvalues --- 0.22915 0.23320 0.23997 0.24134 0.24417 Eigenvalues --- 0.24993 0.25015 0.25471 0.26719 0.28728 Eigenvalues --- 0.31281 0.32695 0.33859 0.34067 0.34197 Eigenvalues --- 0.34699 0.34918 0.35299 0.35327 0.35495 Eigenvalues --- 0.35553 0.35671 0.35700 0.35823 0.35846 Eigenvalues --- 0.36179 0.37086 0.37799 0.38238 0.39275 Eigenvalues --- 0.42485 0.42600 0.42924 0.43082 0.46332 Eigenvalues --- 0.46683 0.46839 0.47563 0.47928 0.49070 Eigenvalues --- 0.50078 0.51801 0.52304 0.54137 0.70114 Eigenvalues --- 0.80629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.61598763D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13663 0.86337 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08851490 RMS(Int)= 0.00170173 Iteration 2 RMS(Cart)= 0.00280439 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84714 -0.00000 0.00082 0.00086 0.00168 2.84882 R2 2.89526 -0.00009 -0.00041 -0.00055 -0.00096 2.89430 R3 2.07008 0.00007 -0.00001 0.00009 0.00008 2.07016 R4 2.73500 0.00006 -0.00088 -0.00148 -0.00236 2.73264 R5 2.58542 0.00015 -0.00011 -0.00011 -0.00022 2.58520 R6 2.05009 0.00002 0.00004 0.00004 0.00008 2.05017 R7 2.74825 0.00003 0.00012 0.00035 0.00047 2.74872 R8 2.74544 0.00004 0.00004 0.00028 0.00031 2.74575 R9 2.56396 -0.00002 -0.00011 0.00002 -0.00009 2.56387 R10 2.05038 -0.00000 0.00003 -0.00003 -0.00000 2.05038 R11 2.69970 -0.00004 0.00011 0.00016 0.00027 2.69997 R12 2.04303 -0.00001 0.00003 -0.00012 -0.00009 2.04294 R13 2.69470 0.00003 0.00019 0.00002 0.00021 2.69491 R14 2.58681 0.00005 -0.00033 -0.00038 -0.00071 2.58610 R15 2.56871 0.00004 -0.00009 -0.00006 -0.00016 2.56855 R16 2.04342 -0.00001 -0.00000 -0.00007 -0.00007 2.04335 R17 2.04198 -0.00011 -0.00025 -0.00046 -0.00070 2.04127 R18 2.41234 0.00010 0.00046 0.00019 0.00064 2.41299 R19 2.41236 -0.00002 0.00043 0.00020 0.00063 2.41299 R20 2.63782 0.00006 0.00013 0.00025 0.00039 2.63821 R21 2.63434 0.00012 0.00016 0.00035 0.00051 2.63485 R22 2.62554 -0.00007 -0.00016 -0.00025 -0.00042 2.62513 R23 2.04616 -0.00006 -0.00004 -0.00021 -0.00025 2.04590 R24 2.63622 0.00013 0.00012 0.00037 0.00048 2.63670 R25 2.04765 -0.00000 0.00001 -0.00003 -0.00002 2.04762 R26 2.63929 -0.00011 0.00005 -0.00012 -0.00007 2.63922 R27 2.58389 -0.00004 -0.00029 -0.00022 -0.00050 2.58338 R28 2.63110 0.00003 -0.00004 0.00018 0.00014 2.63123 R29 2.04261 0.00002 0.00004 -0.00003 0.00001 2.04262 R30 2.05035 -0.00002 0.00008 0.00004 0.00013 2.05047 R31 2.69642 -0.00003 0.00029 0.00008 0.00037 2.69678 R32 2.05499 0.00000 -0.00001 -0.00003 -0.00004 2.05495 R33 2.06551 -0.00001 -0.00008 -0.00005 -0.00013 2.06538 R34 2.06565 -0.00001 -0.00005 -0.00011 -0.00016 2.06549 R35 1.82634 -0.00007 -0.00001 -0.00017 -0.00018 1.82615 A1 2.00583 -0.00008 -0.00234 -0.00381 -0.00616 1.99968 A2 1.85398 0.00003 -0.00077 0.00093 0.00015 1.85413 A3 1.90948 0.00004 0.00152 0.00108 0.00260 1.91208 A4 1.85639 -0.00005 0.00002 0.00047 0.00049 1.85687 A5 1.95128 0.00009 0.00025 0.00010 0.00035 1.95163 A6 1.87945 -0.00003 0.00145 0.00160 0.00305 1.88250 A7 2.23171 0.00046 0.00152 0.00234 0.00384 2.23555 A8 2.00689 -0.00031 -0.00133 -0.00210 -0.00346 2.00343 A9 2.04455 -0.00016 -0.00016 -0.00018 -0.00036 2.04419 A10 2.09757 -0.00021 -0.00018 -0.00046 -0.00064 2.09693 A11 2.17832 0.00029 0.00039 0.00067 0.00107 2.17939 A12 2.00726 -0.00008 -0.00021 -0.00022 -0.00043 2.00684 A13 2.14230 0.00005 0.00011 0.00008 0.00019 2.14249 A14 2.05705 -0.00002 -0.00010 0.00006 -0.00004 2.05700 A15 2.08383 -0.00002 -0.00001 -0.00014 -0.00015 2.08368 A16 2.10586 0.00003 0.00015 -0.00003 0.00012 2.10598 A17 2.10653 -0.00002 -0.00010 -0.00019 -0.00029 2.10624 A18 2.07080 -0.00001 -0.00005 0.00021 0.00017 2.07096 A19 2.06301 -0.00003 -0.00031 0.00001 -0.00030 2.06270 A20 2.11071 -0.00013 -0.00015 0.00026 0.00010 2.11082 A21 2.10945 0.00016 0.00046 -0.00026 0.00020 2.10965 A22 2.11615 -0.00000 0.00016 0.00003 0.00020 2.11634 A23 2.06601 0.00002 -0.00027 0.00017 -0.00010 2.06590 A24 2.10101 -0.00002 0.00010 -0.00020 -0.00010 2.10091 A25 2.13173 0.00004 0.00009 0.00011 0.00019 2.13192 A26 2.07365 -0.00005 -0.00035 -0.00072 -0.00107 2.07258 A27 2.07774 0.00001 0.00025 0.00061 0.00085 2.07859 A28 2.09894 0.00019 0.00082 -0.00029 0.00053 2.09948 A29 2.09708 -0.00011 -0.00022 0.00029 0.00007 2.09715 A30 2.08716 -0.00007 -0.00060 0.00000 -0.00060 2.08656 A31 2.14885 -0.00007 0.00057 -0.00051 0.00005 2.14890 A32 2.08099 0.00008 -0.00049 0.00048 -0.00002 2.08097 A33 2.05311 -0.00001 -0.00001 0.00012 0.00010 2.05321 A34 2.11694 -0.00002 -0.00012 -0.00016 -0.00028 2.11666 A35 2.08994 0.00008 0.00000 0.00072 0.00071 2.09066 A36 2.07629 -0.00006 0.00012 -0.00055 -0.00043 2.07586 A37 2.10024 0.00001 0.00015 0.00007 0.00022 2.10046 A38 2.10620 -0.00001 -0.00007 -0.00007 -0.00014 2.10606 A39 2.07675 -0.00000 -0.00008 -0.00001 -0.00009 2.07666 A40 2.08108 0.00003 -0.00002 0.00014 0.00012 2.08120 A41 2.02841 0.00003 0.00007 -0.00022 -0.00016 2.02826 A42 2.17369 -0.00007 -0.00005 0.00008 0.00003 2.17372 A43 2.08642 -0.00001 -0.00009 -0.00011 -0.00021 2.08621 A44 2.11440 -0.00001 -0.00003 -0.00009 -0.00012 2.11428 A45 2.08236 0.00002 0.00012 0.00019 0.00031 2.08268 A46 2.12854 0.00000 0.00008 -0.00008 -0.00000 2.12853 A47 2.08609 -0.00002 0.00013 0.00013 0.00026 2.08635 A48 2.06855 0.00002 -0.00021 -0.00004 -0.00025 2.06830 A49 2.06408 -0.00012 -0.00020 0.00004 -0.00016 2.06392 A50 1.84761 0.00002 -0.00008 0.00004 -0.00005 1.84757 A51 1.94167 -0.00003 -0.00014 -0.00031 -0.00046 1.94121 A52 1.94117 -0.00001 -0.00028 0.00002 -0.00026 1.94091 A53 1.90974 0.00001 0.00013 0.00015 0.00028 1.91002 A54 1.90993 0.00001 0.00023 0.00012 0.00035 1.91028 A55 1.91247 -0.00001 0.00016 -0.00000 0.00015 1.91262 A56 1.88588 -0.00001 -0.00060 -0.00058 -0.00119 1.88469 D1 1.10292 0.00012 0.02232 0.03515 0.05748 1.16040 D2 -2.04834 0.00014 0.02761 0.04399 0.07159 -1.97675 D3 -3.13284 0.00003 0.02050 0.03420 0.05471 -3.07813 D4 -0.00092 0.00004 0.02579 0.04304 0.06882 0.06790 D5 -1.10873 0.00003 0.02254 0.03711 0.05965 -1.04908 D6 2.02319 0.00005 0.02782 0.04594 0.07376 2.09695 D7 -2.01785 -0.00006 0.02782 0.04964 0.07746 -1.94039 D8 1.14795 -0.00003 0.02442 0.04536 0.06978 1.21773 D9 2.21927 -0.00001 0.03010 0.05034 0.08044 2.29971 D10 -0.89811 0.00001 0.02670 0.04606 0.07276 -0.82535 D11 0.17225 0.00000 0.02821 0.04807 0.07628 0.24853 D12 -2.94513 0.00003 0.02481 0.04379 0.06860 -2.87653 D13 -2.96227 -0.00001 -0.01610 -0.02465 -0.04075 -3.00302 D14 1.07865 -0.00001 -0.01439 -0.02054 -0.03493 1.04372 D15 -0.95444 0.00003 -0.01544 -0.02213 -0.03757 -0.99202 D16 -3.13551 0.00009 0.00412 0.00335 0.00747 -3.12804 D17 0.01503 0.00009 0.00360 0.00370 0.00730 0.02233 D18 0.01594 0.00008 -0.00126 -0.00564 -0.00691 0.00903 D19 -3.11671 0.00008 -0.00178 -0.00529 -0.00708 -3.12379 D20 3.14064 -0.00001 -0.00208 -0.00031 -0.00240 3.13824 D21 0.00160 0.00001 -0.00217 -0.00018 -0.00235 -0.00075 D22 -0.00906 -0.00001 -0.00161 -0.00063 -0.00224 -0.01130 D23 3.13508 0.00001 -0.00170 -0.00050 -0.00219 3.13289 D24 -3.13873 -0.00002 0.00178 0.00092 0.00269 -3.13603 D25 0.01516 0.00001 0.00266 0.00213 0.00479 0.01995 D26 0.01140 -0.00002 0.00128 0.00125 0.00254 0.01394 D27 -3.11789 0.00001 0.00216 0.00247 0.00463 -3.11326 D28 0.00207 0.00003 0.00056 -0.00048 0.00008 0.00216 D29 -3.13899 0.00001 0.00002 0.00012 0.00014 -3.13885 D30 3.14108 0.00001 0.00064 -0.00061 0.00003 3.14111 D31 0.00002 -0.00001 0.00010 -0.00001 0.00009 0.00011 D32 0.00324 -0.00001 0.00089 0.00101 0.00190 0.00514 D33 3.13997 -0.00002 0.00131 0.00063 0.00194 -3.14128 D34 -3.13887 -0.00000 0.00142 0.00042 0.00184 -3.13703 D35 -0.00214 -0.00001 0.00184 0.00004 0.00188 -0.00026 D36 -0.00088 -0.00001 -0.00121 -0.00039 -0.00160 -0.00248 D37 3.13392 -0.00000 -0.00153 -0.00101 -0.00254 3.13138 D38 -3.13761 -0.00001 -0.00163 -0.00001 -0.00164 -3.13925 D39 -0.00281 0.00000 -0.00195 -0.00063 -0.00258 -0.00539 D40 -3.13964 0.00003 -0.00141 -0.00243 -0.00384 3.13970 D41 0.00215 0.00003 -0.00037 -0.00357 -0.00394 -0.00179 D42 -0.00304 0.00002 -0.00098 -0.00282 -0.00380 -0.00684 D43 3.13875 0.00003 0.00006 -0.00396 -0.00389 3.13485 D44 -0.00680 0.00003 0.00008 -0.00077 -0.00069 -0.00749 D45 3.12246 0.00000 -0.00080 -0.00200 -0.00280 3.11966 D46 -3.14147 0.00002 0.00041 -0.00014 0.00027 -3.14120 D47 -0.01220 -0.00001 -0.00047 -0.00137 -0.00184 -0.01405 D48 -3.12775 0.00002 -0.00408 -0.00641 -0.01049 -3.13824 D49 0.01755 -0.00000 -0.00780 -0.00952 -0.01731 0.00024 D50 -0.01001 -0.00001 -0.00073 -0.00219 -0.00292 -0.01293 D51 3.13530 -0.00003 -0.00445 -0.00530 -0.00975 3.12555 D52 3.12789 -0.00000 0.00507 0.00686 0.01193 3.13982 D53 -0.01389 -0.00003 0.00551 0.00632 0.01183 -0.00206 D54 0.00918 0.00003 0.00185 0.00283 0.00467 0.01385 D55 -3.13260 -0.00000 0.00229 0.00228 0.00457 -3.12803 D56 0.00411 -0.00001 -0.00112 -0.00012 -0.00123 0.00288 D57 -3.13846 -0.00001 -0.00110 -0.00069 -0.00179 -3.14025 D58 -3.14117 0.00001 0.00257 0.00297 0.00554 -3.13563 D59 -0.00056 0.00002 0.00259 0.00240 0.00498 0.00443 D60 0.00298 0.00001 0.00188 0.00187 0.00375 0.00673 D61 3.14103 0.00001 0.00143 0.00063 0.00206 -3.14009 D62 -3.13765 0.00001 0.00187 0.00243 0.00430 -3.13335 D63 0.00040 0.00001 0.00142 0.00119 0.00261 0.00301 D64 -0.00382 0.00000 -0.00079 -0.00125 -0.00204 -0.00587 D65 3.13423 -0.00001 -0.00210 -0.00225 -0.00435 3.12988 D66 -3.14156 0.00000 -0.00030 0.00010 -0.00021 3.14142 D67 -0.00351 -0.00001 -0.00161 -0.00090 -0.00251 -0.00602 D68 -3.13341 -0.00005 -0.00078 -0.00235 -0.00312 -3.13653 D69 0.00443 -0.00005 -0.00125 -0.00366 -0.00491 -0.00048 D70 -0.00238 -0.00002 -0.00110 -0.00113 -0.00223 -0.00462 D71 3.13939 0.00000 -0.00154 -0.00060 -0.00213 3.13726 D72 -3.14050 -0.00001 0.00018 -0.00015 0.00003 -3.14047 D73 0.00127 0.00001 -0.00025 0.00038 0.00013 0.00141 D74 -3.14030 -0.00001 0.00143 0.00076 0.00219 -3.13811 D75 -1.06731 0.00001 0.00146 0.00079 0.00225 -1.06506 D76 1.06994 -0.00003 0.00136 0.00058 0.00194 1.07188 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.320151 0.001800 NO RMS Displacement 0.088872 0.001200 NO Predicted change in Energy=-1.390808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131942 -0.129792 0.066986 2 6 0 0.109888 -0.276227 1.567226 3 6 0 1.130259 -0.056785 2.451639 4 6 0 0.921295 -0.269233 3.875345 5 6 0 1.896270 -0.071660 4.797916 6 6 0 3.197282 0.365557 4.400964 7 6 0 3.437257 0.593079 3.013750 8 6 0 2.461189 0.398808 2.087995 9 1 0 2.675097 0.601417 1.048759 10 1 0 4.417997 0.933259 2.711057 11 7 0 4.184992 0.566271 5.326681 12 8 0 5.343962 0.955189 4.957899 13 8 0 3.952953 0.365396 6.566146 14 1 0 1.704692 -0.242349 5.848100 15 1 0 -0.059176 -0.601901 4.199782 16 1 0 -0.840209 -0.600301 1.978702 17 6 0 1.035210 -1.132225 -0.657599 18 6 0 2.213949 -0.764690 -1.309159 19 6 0 3.002833 -1.706017 -1.958251 20 6 0 2.627243 -3.049696 -1.974816 21 6 0 1.445436 -3.435688 -1.338512 22 6 0 0.668076 -2.476822 -0.694282 23 1 0 -0.248887 -2.794424 -0.208823 24 1 0 1.119843 -4.466387 -1.341611 25 8 0 3.466053 -3.902997 -2.635990 26 6 0 3.120451 -5.286710 -2.685438 27 1 0 3.915126 -5.771560 -3.247510 28 1 0 3.069209 -5.717801 -1.682404 29 1 0 2.167231 -5.438054 -3.198408 30 1 0 3.916549 -1.410020 -2.459847 31 1 0 2.524107 0.272558 -1.315315 32 1 0 -0.889212 -0.330175 -0.275324 33 8 0 0.456507 1.235644 -0.281303 34 1 0 0.341587 1.335541 -1.235589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507532 0.000000 3 C 2.586221 1.368027 0.000000 4 C 3.891801 2.446598 1.454558 0.000000 5 C 5.049548 3.697346 2.468200 1.356742 0.000000 6 C 5.331514 4.239570 2.872425 2.420610 1.428763 7 C 4.486766 3.730887 2.461815 2.795710 2.449443 8 C 3.128783 2.501097 1.452988 2.451973 2.807873 9 H 2.822443 2.760320 2.188110 3.438523 3.887903 10 H 5.146985 4.618551 3.443357 3.876658 3.424026 11 N 6.676534 5.608010 4.240926 3.668264 2.434091 12 O 7.229340 6.356774 5.006068 4.714988 3.600916 13 O 7.555423 6.337983 5.007495 4.102940 2.747290 14 H 5.992286 4.568416 3.449689 2.122781 1.081075 15 H 4.164063 2.658006 2.183555 1.085012 2.112507 16 H 2.195704 1.084905 2.098052 2.609551 3.964309 17 C 1.531596 2.557108 3.291346 4.615767 5.623954 18 C 2.575194 3.597119 3.977325 5.366145 6.154476 19 C 3.850725 4.779375 5.066915 6.358300 7.038565 20 C 4.349864 5.155121 5.549052 6.698180 7.434576 21 C 3.824872 4.495465 5.087393 6.122537 7.012538 22 C 2.524979 3.204468 3.995874 5.081245 6.120253 23 H 2.705803 3.102320 4.058912 4.942301 6.089546 24 H 4.665421 5.199883 5.816652 6.698667 7.590142 25 O 5.714844 6.487244 6.792146 7.878928 8.509190 26 C 6.565122 7.228664 7.596218 8.547235 9.203040 27 H 7.558301 8.237731 8.537823 9.485446 10.064468 28 H 6.550859 6.994885 7.273028 8.073971 8.674632 29 H 6.556130 7.320409 7.871238 8.849127 9.633940 30 H 4.727274 5.656278 5.806664 7.099831 7.651658 31 H 2.791970 3.799824 4.030039 5.459440 6.155019 32 H 1.095484 2.096688 3.404310 4.528763 5.793401 33 O 1.446051 2.413081 3.097303 4.445042 5.438789 34 H 1.971764 3.241490 4.019481 5.388228 6.387522 6 7 8 9 10 6 C 0.000000 7 C 1.426084 0.000000 8 C 2.427502 1.359219 0.000000 9 H 3.400821 2.107641 1.080194 0.000000 10 H 2.160605 1.081293 2.122014 2.431266 0.000000 11 N 1.368506 2.430940 3.672687 4.536698 2.651501 12 O 2.294793 2.747064 4.105641 4.746511 2.430265 13 O 2.293263 3.596845 4.720203 5.668349 3.924340 14 H 2.166005 3.425385 3.888671 4.968632 4.311046 15 H 3.403082 3.880682 3.437048 4.342024 4.961663 16 H 4.806409 4.559847 3.450998 3.829660 5.526018 17 C 5.701487 4.714372 3.451921 2.933666 5.201664 18 C 5.903381 4.693353 3.599376 2.763816 4.889069 19 C 6.690952 5.495031 4.593013 3.804440 5.547152 20 C 7.255306 6.229906 5.331621 4.740772 6.405320 21 C 7.103521 6.256237 5.241762 4.848643 6.657539 22 C 6.359051 5.553572 4.384697 4.067171 6.106299 23 H 6.565949 5.953807 4.776674 4.654345 6.648392 24 H 7.787207 7.066667 6.101764 5.815094 7.513861 25 O 8.234774 7.220464 6.467713 5.873050 7.272309 26 C 9.064828 8.194695 7.452879 6.986601 8.336294 27 H 9.832530 8.940938 8.285830 7.785270 8.983985 28 H 8.604127 7.875058 7.210999 6.895439 8.084449 29 H 9.617346 8.750911 7.880445 7.400781 8.976711 30 H 7.123253 5.848281 5.106153 4.230531 5.699180 31 H 5.756531 4.435919 3.406231 2.391608 4.498334 32 H 6.249091 5.512598 4.164357 3.914761 6.219421 33 O 5.494772 4.489447 3.214438 2.663353 4.973837 34 H 6.392698 5.309549 4.051715 3.347007 5.688143 11 12 13 14 15 11 N 0.000000 12 O 1.276898 0.000000 13 O 1.276897 2.206631 0.000000 14 H 2.660382 3.933299 2.437134 0.000000 15 H 4.543950 5.673902 4.757365 2.440791 0.000000 16 H 6.149999 7.038404 6.704596 4.645093 2.354403 17 C 6.972633 7.379461 7.933383 6.600318 5.007302 18 C 7.049173 7.213250 8.143811 7.194341 5.961714 19 C 7.722112 7.771488 8.823764 8.047770 6.965367 20 C 8.295399 8.454714 9.293459 8.362434 7.164789 21 C 8.242914 8.609477 9.122472 7.868419 6.400540 22 C 7.607963 8.098750 8.460640 6.990723 5.291133 23 H 7.848270 8.487318 8.575554 6.856812 4.927367 24 H 8.898814 9.323115 9.690472 8.359216 6.857942 25 O 9.159441 9.208456 10.155568 9.406515 8.369722 26 C 9.979212 10.115626 10.873415 10.013552 8.914242 27 H 10.665724 10.706047 11.574606 10.871445 9.898617 28 H 9.479547 9.684881 10.287121 9.410153 8.399961 29 H 10.620754 10.839304 11.498493 10.442634 9.114740 30 H 8.037898 7.915470 9.199020 8.676275 7.798084 31 H 6.852803 6.911640 8.010470 7.228491 6.152587 32 H 7.611413 8.239613 8.410474 6.650742 4.559536 33 O 6.767506 7.170432 7.737572 6.427442 4.870587 34 H 7.643750 7.970428 8.651602 7.384203 5.784251 16 17 18 19 20 16 H 0.000000 17 C 3.278753 0.000000 18 C 4.490538 1.396079 0.000000 19 C 5.611700 2.427442 1.389157 0.000000 20 C 5.801126 2.818923 2.415609 1.395283 0.000000 21 C 4.926206 2.436775 2.779515 2.408593 1.396617 22 C 3.597373 1.394301 2.387299 2.764570 2.409624 23 H 3.154220 2.147839 3.375814 3.849521 3.384674 24 H 5.460119 3.404655 3.860140 3.397872 2.163380 25 O 7.123697 4.183325 3.630043 2.345340 1.367068 26 C 7.707363 5.071500 4.812957 3.655680 2.398430 27 H 8.756050 6.043591 5.632047 4.361548 3.269088 28 H 7.407837 5.120048 5.040247 4.021803 2.720224 29 H 7.697468 5.126144 5.041009 4.020487 2.722690 30 H 6.556150 3.409895 2.153923 1.083554 2.141519 31 H 4.788638 2.150074 1.082645 2.134785 3.388651 32 H 2.270683 2.119627 3.299579 4.457937 4.759151 33 O 3.187442 2.466434 2.854194 4.236662 5.093547 34 H 3.933929 2.627747 2.814626 4.105551 5.000099 21 22 23 24 25 21 C 0.000000 22 C 1.392388 0.000000 23 H 2.134982 1.085063 0.000000 24 H 1.080907 2.140443 2.439691 0.000000 25 O 2.446368 3.692273 4.573932 2.738161 0.000000 26 C 2.836576 4.227802 4.868012 2.545826 1.427077 27 H 3.898709 5.283711 5.952811 3.626228 2.016718 28 H 2.821868 4.152802 4.661259 2.341411 2.088139 29 H 2.826600 4.157765 4.665193 2.342830 2.087978 30 H 3.386314 3.848099 4.933006 4.291083 2.539469 31 H 3.862015 3.374852 4.280211 4.942697 4.479587 32 H 4.028047 2.684914 2.546951 4.720330 6.107874 33 O 4.890503 3.741353 4.091978 5.837587 6.403713 34 H 4.898337 3.864418 4.296455 5.854852 6.258250 26 27 28 29 30 26 C 0.000000 27 H 1.087434 0.000000 28 H 1.092950 1.779893 0.000000 29 H 1.093010 1.780105 1.786082 0.000000 30 H 3.964012 4.432093 4.458629 4.453161 0.000000 31 H 5.756590 6.496128 6.026300 6.023661 2.465749 32 H 6.815664 7.843737 6.831946 6.631492 5.388279 33 O 7.444297 8.358310 7.559080 7.481599 4.870060 34 H 7.326552 8.205419 7.575566 7.284725 4.670896 31 32 33 34 31 H 0.000000 32 H 3.618787 0.000000 33 O 2.504334 2.064652 0.000000 34 H 2.428927 2.282890 0.966359 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947631 2.377253 0.102451 2 6 0 -0.294343 2.139283 -0.718233 3 6 0 -1.313924 1.261355 -0.470855 4 6 0 -2.431979 1.160918 -1.395844 5 6 0 -3.468421 0.306528 -1.204652 6 6 0 -3.507095 -0.547488 -0.059871 7 6 0 -2.432331 -0.470756 0.874318 8 6 0 -1.394476 0.386600 0.686508 9 1 0 -0.609016 0.430638 1.426733 10 1 0 -2.463360 -1.108870 1.746695 11 7 0 -4.549542 -1.411665 0.138399 12 8 0 -4.570459 -2.170856 1.164878 13 8 0 -5.508466 -1.463870 -0.703151 14 1 0 -4.281389 0.257730 -1.915585 15 1 0 -2.423493 1.799845 -2.272743 16 1 0 -0.370290 2.745630 -1.614668 17 6 0 1.918208 1.193281 0.146924 18 6 0 2.151859 0.441275 1.299717 19 6 0 3.044236 -0.623345 1.297753 20 6 0 3.733720 -0.963119 0.133286 21 6 0 3.522396 -0.215731 -1.027443 22 6 0 2.624529 0.848252 -1.004659 23 1 0 2.476165 1.420201 -1.914727 24 1 0 4.048164 -0.445295 -1.943538 25 8 0 4.588876 -2.025641 0.226177 26 6 0 5.321433 -2.406979 -0.937649 27 1 0 5.925545 -3.261398 -0.641793 28 1 0 4.650450 -2.699561 -1.749264 29 1 0 5.974961 -1.598796 -1.275895 30 1 0 3.217181 -1.201208 2.197894 31 1 0 1.633337 0.688495 2.217397 32 1 0 1.484103 3.198624 -0.385025 33 8 0 0.574565 2.816551 1.428686 34 1 0 1.379650 3.082189 1.892501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525238 0.1530979 0.1357966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1429.0131034817 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.22D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999964 -0.007428 0.004163 -0.000213 Ang= -0.98 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20139843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 801. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2128 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1591 169. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -935.971364219 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018123 0.000100624 0.000080400 2 6 0.000046135 0.000022486 -0.000043957 3 6 0.000004280 0.000070521 -0.000040214 4 6 -0.000001580 0.000015589 0.000022822 5 6 -0.000055868 0.000015575 -0.000038711 6 6 0.000034055 -0.000038888 -0.000016016 7 6 -0.000029859 0.000012827 -0.000002566 8 6 0.000021883 -0.000003200 0.000031801 9 1 0.000005339 -0.000006945 -0.000014089 10 1 0.000013150 -0.000033022 -0.000000466 11 7 0.000038326 0.000048688 0.000125500 12 8 -0.000036667 0.000017135 -0.000030720 13 8 -0.000002734 -0.000022881 -0.000067203 14 1 0.000021225 -0.000016315 0.000006895 15 1 0.000009003 -0.000030314 -0.000000142 16 1 0.000007341 -0.000054741 -0.000014473 17 6 -0.000236771 -0.000185445 0.000063438 18 6 0.000075279 0.000038592 -0.000056630 19 6 0.000021126 0.000106281 0.000047240 20 6 -0.000158081 -0.000048653 0.000089147 21 6 0.000124051 0.000038023 -0.000056853 22 6 0.000043135 -0.000018562 -0.000007480 23 1 0.000012213 0.000023806 0.000021160 24 1 -0.000013638 -0.000004749 0.000013671 25 8 0.000023815 -0.000113093 -0.000077022 26 6 0.000036454 0.000132628 0.000009830 27 1 -0.000013814 -0.000009530 -0.000013395 28 1 -0.000017380 -0.000018055 0.000022869 29 1 -0.000007263 -0.000029373 0.000003779 30 1 0.000000920 -0.000014455 -0.000004167 31 1 0.000015700 -0.000018641 -0.000003214 32 1 -0.000017629 0.000036453 -0.000026586 33 8 0.000026023 -0.000025131 -0.000059853 34 1 -0.000006294 0.000012761 0.000035205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236771 RMS 0.000054355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118358 RMS 0.000032163 Search for a local minimum. Step number 19 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.12D-05 DEPred=-1.39D-05 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.0955D-01 7.5972D-01 Trust test= 8.08D-01 RLast= 2.53D-01 DXMaxT set to 1.10D-01 ITU= 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00380 0.00612 0.01345 0.01425 Eigenvalues --- 0.01475 0.01508 0.01580 0.01824 0.01874 Eigenvalues --- 0.01938 0.01956 0.01985 0.02115 0.02151 Eigenvalues --- 0.02169 0.02185 0.02190 0.02200 0.02209 Eigenvalues --- 0.02234 0.02243 0.02298 0.02322 0.02360 Eigenvalues --- 0.02860 0.06225 0.06583 0.08486 0.10116 Eigenvalues --- 0.10197 0.10703 0.15475 0.15748 0.15966 Eigenvalues --- 0.15977 0.15994 0.15999 0.16001 0.16009 Eigenvalues --- 0.16016 0.16027 0.16053 0.16183 0.16265 Eigenvalues --- 0.20493 0.21409 0.22000 0.22045 0.22667 Eigenvalues --- 0.22911 0.23221 0.23936 0.24055 0.24441 Eigenvalues --- 0.24989 0.25015 0.25641 0.26615 0.28629 Eigenvalues --- 0.31161 0.32838 0.33839 0.34077 0.34198 Eigenvalues --- 0.34693 0.34920 0.35303 0.35327 0.35496 Eigenvalues --- 0.35553 0.35671 0.35686 0.35821 0.35848 Eigenvalues --- 0.36223 0.37078 0.37860 0.38143 0.39265 Eigenvalues --- 0.42512 0.42657 0.42883 0.43088 0.46338 Eigenvalues --- 0.46719 0.46797 0.47536 0.48003 0.49072 Eigenvalues --- 0.50051 0.51791 0.52240 0.54127 0.70154 Eigenvalues --- 0.80626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.49423303D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85847 1.37271 -0.29130 -1.65590 -0.01832 RFO-DIIS coefs: 1.12045 -0.38610 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01548252 RMS(Int)= 0.00007148 Iteration 2 RMS(Cart)= 0.00010888 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84882 -0.00007 -0.00044 -0.00003 -0.00046 2.84836 R2 2.89430 0.00001 0.00055 -0.00019 0.00036 2.89466 R3 2.07016 0.00002 -0.00002 0.00006 0.00004 2.07020 R4 2.73264 -0.00000 0.00024 -0.00002 0.00022 2.73286 R5 2.58520 -0.00001 -0.00003 -0.00002 -0.00005 2.58514 R6 2.05017 0.00001 -0.00003 0.00002 -0.00001 2.05017 R7 2.74872 0.00001 -0.00015 0.00012 -0.00003 2.74868 R8 2.74575 0.00000 -0.00001 0.00002 0.00001 2.74576 R9 2.56387 -0.00004 0.00010 -0.00013 -0.00002 2.56385 R10 2.05038 0.00000 -0.00002 0.00003 0.00000 2.05038 R11 2.69997 0.00000 -0.00008 0.00009 0.00000 2.69997 R12 2.04294 0.00001 -0.00005 0.00007 0.00002 2.04296 R13 2.69491 0.00000 -0.00010 0.00012 0.00002 2.69492 R14 2.58610 0.00002 0.00041 -0.00021 0.00020 2.58630 R15 2.56855 -0.00000 0.00009 -0.00009 -0.00000 2.56855 R16 2.04335 -0.00000 -0.00002 0.00001 -0.00001 2.04334 R17 2.04127 0.00001 0.00010 0.00006 0.00017 2.04144 R18 2.41299 -0.00002 -0.00037 0.00027 -0.00010 2.41289 R19 2.41299 -0.00006 -0.00041 0.00023 -0.00019 2.41280 R20 2.63821 0.00010 -0.00005 0.00018 0.00013 2.63834 R21 2.63485 -0.00004 0.00002 -0.00013 -0.00010 2.63474 R22 2.62513 -0.00005 0.00014 -0.00015 -0.00001 2.62511 R23 2.04590 -0.00001 -0.00006 0.00002 -0.00004 2.04586 R24 2.63670 0.00006 -0.00005 0.00011 0.00006 2.63676 R25 2.04762 0.00000 -0.00002 0.00002 -0.00000 2.04762 R26 2.63922 -0.00010 -0.00008 -0.00016 -0.00025 2.63898 R27 2.58338 0.00007 0.00028 -0.00006 0.00022 2.58360 R28 2.63123 0.00001 0.00008 -0.00004 0.00004 2.63127 R29 2.04262 0.00001 -0.00004 0.00007 0.00003 2.04265 R30 2.05047 -0.00001 -0.00009 0.00001 -0.00008 2.05040 R31 2.69678 -0.00008 -0.00028 -0.00000 -0.00029 2.69650 R32 2.05495 0.00000 0.00001 0.00001 0.00002 2.05497 R33 2.06538 0.00003 0.00008 0.00003 0.00011 2.06548 R34 2.06549 0.00001 0.00000 0.00002 0.00002 2.06551 R35 1.82615 -0.00003 -0.00009 -0.00000 -0.00010 1.82606 A1 1.99968 -0.00009 0.00008 -0.00007 0.00002 1.99969 A2 1.85413 0.00001 0.00074 -0.00031 0.00043 1.85456 A3 1.91208 0.00007 -0.00017 0.00015 -0.00002 1.91205 A4 1.85687 0.00001 -0.00008 0.00031 0.00023 1.85711 A5 1.95163 0.00002 0.00014 -0.00013 0.00001 1.95164 A6 1.88250 -0.00002 -0.00073 0.00005 -0.00069 1.88181 A7 2.23555 0.00012 -0.00131 0.00057 -0.00075 2.23481 A8 2.00343 -0.00007 0.00101 -0.00045 0.00054 2.00398 A9 2.04419 -0.00004 0.00034 -0.00012 0.00021 2.04440 A10 2.09693 -0.00010 0.00026 -0.00025 0.00001 2.09694 A11 2.17939 0.00010 -0.00047 0.00035 -0.00011 2.17927 A12 2.00684 -0.00000 0.00021 -0.00010 0.00011 2.00695 A13 2.14249 0.00001 -0.00012 0.00006 -0.00006 2.14243 A14 2.05700 -0.00000 0.00013 -0.00007 0.00006 2.05706 A15 2.08368 -0.00001 -0.00001 0.00001 -0.00000 2.08368 A16 2.10598 0.00001 -0.00008 0.00009 0.00001 2.10599 A17 2.10624 0.00001 -0.00007 0.00010 0.00003 2.10627 A18 2.07096 -0.00002 0.00015 -0.00019 -0.00004 2.07092 A19 2.06270 -0.00001 0.00022 -0.00019 0.00003 2.06273 A20 2.11082 -0.00000 -0.00001 0.00000 -0.00001 2.11081 A21 2.10965 0.00001 -0.00021 0.00018 -0.00002 2.10963 A22 2.11634 0.00001 -0.00012 0.00013 0.00000 2.11634 A23 2.06590 -0.00001 0.00030 -0.00022 0.00008 2.06598 A24 2.10091 -0.00000 -0.00017 0.00010 -0.00008 2.10084 A25 2.13192 -0.00001 -0.00009 0.00002 -0.00007 2.13185 A26 2.07258 0.00001 -0.00002 0.00001 -0.00001 2.07257 A27 2.07859 0.00001 0.00012 -0.00003 0.00009 2.07869 A28 2.09948 -0.00004 -0.00023 0.00006 -0.00017 2.09930 A29 2.09715 -0.00001 0.00014 -0.00010 0.00004 2.09719 A30 2.08656 0.00005 0.00009 0.00004 0.00013 2.08669 A31 2.14890 -0.00010 -0.00042 -0.00038 -0.00080 2.14809 A32 2.08097 0.00012 0.00042 0.00040 0.00082 2.08179 A33 2.05321 -0.00002 -0.00002 -0.00001 -0.00003 2.05318 A34 2.11666 -0.00000 0.00007 0.00000 0.00007 2.11673 A35 2.09066 0.00002 0.00027 -0.00009 0.00017 2.09083 A36 2.07586 -0.00002 -0.00033 0.00009 -0.00024 2.07562 A37 2.10046 -0.00001 -0.00008 -0.00004 -0.00012 2.10034 A38 2.10606 0.00002 0.00002 0.00009 0.00011 2.10617 A39 2.07666 -0.00001 0.00006 -0.00005 0.00001 2.07667 A40 2.08120 0.00001 0.00005 0.00001 0.00005 2.08125 A41 2.02826 -0.00000 -0.00013 0.00014 0.00001 2.02827 A42 2.17372 -0.00001 0.00009 -0.00015 -0.00006 2.17366 A43 2.08621 0.00002 0.00004 0.00006 0.00010 2.08631 A44 2.11428 0.00001 0.00000 0.00003 0.00003 2.11432 A45 2.08268 -0.00002 -0.00004 -0.00009 -0.00013 2.08254 A46 2.12853 0.00000 -0.00004 -0.00002 -0.00005 2.12848 A47 2.08635 -0.00003 -0.00012 -0.00005 -0.00017 2.08618 A48 2.06830 0.00002 0.00016 0.00007 0.00022 2.06852 A49 2.06392 -0.00004 0.00025 -0.00041 -0.00016 2.06376 A50 1.84757 0.00001 0.00008 0.00005 0.00013 1.84770 A51 1.94121 0.00001 0.00012 -0.00006 0.00007 1.94127 A52 1.94091 0.00003 0.00028 -0.00002 0.00026 1.94117 A53 1.91002 0.00000 -0.00013 0.00013 0.00000 1.91002 A54 1.91028 -0.00002 -0.00017 -0.00005 -0.00022 1.91006 A55 1.91262 -0.00003 -0.00018 -0.00005 -0.00023 1.91239 A56 1.88469 0.00002 0.00034 0.00004 0.00038 1.88507 D1 1.16040 0.00004 -0.00512 0.00012 -0.00500 1.15540 D2 -1.97675 0.00006 -0.00537 0.00018 -0.00518 -1.98193 D3 -3.07813 0.00001 -0.00467 0.00026 -0.00442 -3.08255 D4 0.06790 0.00003 -0.00492 0.00032 -0.00460 0.06330 D5 -1.04908 0.00002 -0.00523 0.00022 -0.00500 -1.05408 D6 2.09695 0.00004 -0.00547 0.00029 -0.00518 2.09177 D7 -1.94039 -0.00004 -0.01892 0.00033 -0.01860 -1.95899 D8 1.21773 -0.00005 -0.01710 -0.00088 -0.01798 1.19975 D9 2.29971 -0.00001 -0.01983 0.00054 -0.01929 2.28042 D10 -0.82535 -0.00002 -0.01801 -0.00067 -0.01867 -0.84403 D11 0.24853 0.00000 -0.01897 0.00037 -0.01861 0.22993 D12 -2.87653 -0.00001 -0.01715 -0.00084 -0.01799 -2.89452 D13 -3.00302 -0.00002 0.00952 0.00036 0.00988 -2.99314 D14 1.04372 0.00003 0.00944 0.00043 0.00988 1.05359 D15 -0.99202 0.00002 0.00991 0.00010 0.01001 -0.98201 D16 -3.12804 0.00004 -0.00003 0.00006 0.00003 -3.12802 D17 0.02233 0.00003 -0.00001 -0.00100 -0.00102 0.02131 D18 0.00903 0.00002 0.00022 -0.00001 0.00021 0.00924 D19 -3.12379 0.00000 0.00024 -0.00107 -0.00083 -3.12462 D20 3.13824 -0.00000 0.00082 -0.00012 0.00070 3.13894 D21 -0.00075 0.00001 0.00084 0.00028 0.00112 0.00037 D22 -0.01130 0.00001 0.00080 0.00084 0.00164 -0.00966 D23 3.13289 0.00003 0.00082 0.00124 0.00206 3.13496 D24 -3.13603 -0.00000 -0.00111 0.00032 -0.00080 -3.13683 D25 0.01995 -0.00000 -0.00119 -0.00018 -0.00137 0.01858 D26 0.01394 -0.00002 -0.00110 -0.00070 -0.00179 0.01214 D27 -3.11326 -0.00002 -0.00117 -0.00119 -0.00236 -3.11563 D28 0.00216 0.00000 0.00019 -0.00033 -0.00014 0.00201 D29 -3.13885 0.00001 0.00008 0.00008 0.00016 -3.13869 D30 3.14111 -0.00001 0.00017 -0.00074 -0.00057 3.14054 D31 0.00011 -0.00001 0.00006 -0.00032 -0.00027 -0.00016 D32 0.00514 -0.00001 -0.00092 -0.00036 -0.00129 0.00385 D33 -3.14128 -0.00002 -0.00132 -0.00038 -0.00171 3.14020 D34 -3.13703 -0.00002 -0.00082 -0.00077 -0.00159 -3.13862 D35 -0.00026 -0.00002 -0.00122 -0.00079 -0.00201 -0.00227 D36 -0.00248 0.00001 0.00063 0.00050 0.00113 -0.00135 D37 3.13138 0.00002 0.00099 0.00092 0.00190 3.13329 D38 -3.13925 0.00002 0.00103 0.00052 0.00155 -3.13770 D39 -0.00539 0.00003 0.00139 0.00094 0.00232 -0.00307 D40 3.13970 0.00003 0.00147 0.00031 0.00178 3.14149 D41 -0.00179 0.00003 0.00304 -0.00133 0.00171 -0.00007 D42 -0.00684 0.00002 0.00106 0.00029 0.00135 -0.00549 D43 3.13485 0.00003 0.00263 -0.00135 0.00128 3.13614 D44 -0.00749 0.00001 0.00041 0.00005 0.00046 -0.00703 D45 3.11966 0.00001 0.00049 0.00055 0.00103 3.12069 D46 -3.14120 -0.00001 0.00004 -0.00037 -0.00033 -3.14153 D47 -0.01405 -0.00001 0.00012 0.00013 0.00024 -0.01380 D48 -3.13824 -0.00000 0.00227 -0.00031 0.00197 -3.13627 D49 0.00024 -0.00000 0.00375 -0.00051 0.00324 0.00348 D50 -0.01293 0.00001 0.00048 0.00089 0.00137 -0.01156 D51 3.12555 0.00001 0.00196 0.00068 0.00264 3.12819 D52 3.13982 0.00000 -0.00276 0.00055 -0.00221 3.13761 D53 -0.00206 -0.00000 -0.00329 0.00072 -0.00258 -0.00464 D54 0.01385 -0.00001 -0.00103 -0.00059 -0.00161 0.01224 D55 -3.12803 -0.00002 -0.00156 -0.00042 -0.00198 -3.13001 D56 0.00288 -0.00000 0.00064 -0.00052 0.00012 0.00300 D57 -3.14025 -0.00001 0.00048 -0.00051 -0.00003 -3.14028 D58 -3.13563 0.00000 -0.00083 -0.00031 -0.00114 -3.13677 D59 0.00443 -0.00001 -0.00099 -0.00030 -0.00129 0.00314 D60 0.00673 -0.00001 -0.00123 -0.00018 -0.00141 0.00532 D61 -3.14009 -0.00001 -0.00076 -0.00022 -0.00099 -3.14108 D62 -3.13335 -0.00001 -0.00107 -0.00019 -0.00127 -3.13462 D63 0.00301 -0.00001 -0.00061 -0.00023 -0.00084 0.00217 D64 -0.00587 0.00002 0.00069 0.00048 0.00117 -0.00470 D65 3.12988 0.00001 0.00153 -0.00002 0.00151 3.13139 D66 3.14142 0.00002 0.00019 0.00052 0.00071 -3.14106 D67 -0.00602 0.00001 0.00103 0.00002 0.00105 -0.00498 D68 -3.13653 -0.00002 0.00135 -0.00111 0.00025 -3.13629 D69 -0.00048 -0.00002 0.00184 -0.00115 0.00070 0.00022 D70 -0.00462 -0.00000 0.00045 -0.00009 0.00036 -0.00426 D71 3.13726 0.00000 0.00098 -0.00025 0.00072 3.13798 D72 -3.14047 0.00000 -0.00038 0.00040 0.00003 -3.14044 D73 0.00141 0.00001 0.00016 0.00024 0.00039 0.00180 D74 -3.13811 -0.00001 -0.00308 0.00084 -0.00224 -3.14035 D75 -1.06506 0.00000 -0.00312 0.00100 -0.00212 -1.06719 D76 1.07188 -0.00000 -0.00307 0.00088 -0.00219 1.06969 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.056954 0.001800 NO RMS Displacement 0.015484 0.001200 NO Predicted change in Energy=-5.094174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131725 -0.123094 0.063859 2 6 0 0.106705 -0.269499 1.563809 3 6 0 1.127865 -0.056445 2.448831 4 6 0 0.916668 -0.267425 3.872408 5 6 0 1.892114 -0.075164 4.795586 6 6 0 3.195896 0.354449 4.399412 7 6 0 3.438644 0.578624 3.012127 8 6 0 2.462206 0.389499 2.085698 9 1 0 2.678616 0.588444 1.046181 10 1 0 4.422036 0.911340 2.709768 11 7 0 4.183595 0.551699 5.326043 12 8 0 5.344376 0.935674 4.957964 13 8 0 3.949591 0.352589 6.565322 14 1 0 1.698942 -0.244683 5.845680 15 1 0 -0.065767 -0.594871 4.196216 16 1 0 -0.845826 -0.587320 1.974524 17 6 0 1.034985 -1.126930 -0.659194 18 6 0 2.204071 -0.756894 -1.326683 19 6 0 2.992708 -1.698308 -1.975937 20 6 0 2.626427 -3.044688 -1.976676 21 6 0 1.455223 -3.433507 -1.323014 22 6 0 0.678024 -2.474566 -0.678653 23 1 0 -0.230388 -2.794433 -0.178907 24 1 0 1.137632 -4.466665 -1.312358 25 8 0 3.463568 -3.897871 -2.640349 26 6 0 3.126856 -5.284090 -2.674100 27 1 0 3.917034 -5.768179 -3.243142 28 1 0 3.092133 -5.707532 -1.667047 29 1 0 2.167821 -5.446252 -3.172754 30 1 0 3.898850 -1.400398 -2.489986 31 1 0 2.507500 0.282187 -1.344434 32 1 0 -0.889103 -0.321336 -0.280729 33 8 0 0.458922 1.241996 -0.283801 34 1 0 0.337356 1.344852 -1.236897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507286 0.000000 3 C 2.585503 1.367999 0.000000 4 C 3.891274 2.446563 1.454541 0.000000 5 C 5.048812 3.697273 2.468134 1.356730 0.000000 6 C 5.330498 4.239463 2.872342 2.420607 1.428765 7 C 4.485578 3.730785 2.461771 2.795755 2.449474 8 C 3.127575 2.501006 1.452996 2.452054 2.807919 9 H 2.820974 2.760205 2.188181 3.438682 3.888059 10 H 5.145645 4.618407 3.443292 3.876703 3.424081 11 N 6.675595 5.608011 4.240951 3.668355 2.434179 12 O 7.228069 6.356565 5.005898 4.714920 3.600871 13 O 7.554561 6.337972 5.007488 4.103026 2.747389 14 H 5.991695 4.568397 3.449659 2.122798 1.081087 15 H 4.163886 2.658040 2.183579 1.085012 2.112496 16 H 2.195849 1.084902 2.098154 2.609728 3.964468 17 C 1.531787 2.557075 3.288523 4.613910 5.620988 18 C 2.574865 3.604364 3.987901 5.378433 6.168002 19 C 3.850622 4.785427 5.074636 6.368714 7.049782 20 C 4.350061 5.156133 5.546206 6.696884 7.431072 21 C 3.825428 4.490344 5.073315 6.107907 6.993326 22 C 2.525706 3.196461 3.978797 5.063653 6.099052 23 H 2.706680 3.086419 4.030687 4.910668 6.053513 24 H 4.666094 5.191469 5.796265 6.675646 7.560523 25 O 5.715143 6.489110 6.790568 7.879266 8.507390 26 C 6.565296 7.226846 7.587402 8.538655 9.189870 27 H 7.558559 8.237771 8.532404 9.481115 10.056434 28 H 6.553320 6.994527 7.261789 8.063062 8.656168 29 H 6.554187 7.313139 7.857082 8.832890 9.613482 30 H 4.727035 5.665028 5.820350 7.117380 7.672209 31 H 2.791389 3.811306 4.050546 5.481629 6.181120 32 H 1.095505 2.096817 3.404236 4.529046 5.793508 33 O 1.446166 2.412953 3.098502 4.445443 5.439589 34 H 1.972084 3.240878 4.021583 5.388881 6.389411 6 7 8 9 10 6 C 0.000000 7 C 1.426093 0.000000 8 C 2.427509 1.359217 0.000000 9 H 3.400954 2.107768 1.080282 0.000000 10 H 2.160658 1.081287 2.121961 2.431317 0.000000 11 N 1.368613 2.431025 3.672781 4.536907 2.651620 12 O 2.294726 2.746922 4.105499 4.746461 2.430162 13 O 2.293300 3.596853 4.720243 5.668503 3.924372 14 H 2.165992 3.425408 3.888730 4.968808 4.311099 15 H 3.403079 3.880729 3.437138 4.342188 4.961711 16 H 4.806508 4.559904 3.451030 3.829612 5.526024 17 C 5.696798 4.707982 3.445425 2.924438 5.193898 18 C 5.916668 4.704578 3.609044 2.768684 4.898502 19 C 6.700759 5.501279 4.597527 3.802773 5.550593 20 C 7.247960 6.219023 5.321982 4.726525 6.390394 21 C 7.079880 6.230939 5.220029 4.825543 6.628953 22 C 6.334804 5.528549 4.362088 4.044682 6.079752 23 H 6.528084 5.917940 4.745095 4.626771 6.612281 24 H 7.752671 7.032125 6.073188 5.787181 7.475812 25 O 8.228736 7.210417 6.459086 5.859494 7.257474 26 C 9.046129 8.173238 7.435527 6.966209 8.309446 27 H 9.819126 8.924077 8.272246 7.767794 8.961481 28 H 8.576730 7.844138 7.187050 6.868182 8.045783 29 H 9.593891 8.727363 7.860914 7.380913 8.950113 30 H 7.144048 5.865284 5.119039 4.236619 5.714482 31 H 5.785401 4.464810 3.432109 2.416218 4.527454 32 H 6.248809 5.512007 4.163717 3.913695 6.218582 33 O 5.496476 4.492433 3.217830 2.668899 4.977657 34 H 6.396884 5.315948 4.057996 3.356501 5.696378 11 12 13 14 15 11 N 0.000000 12 O 1.276844 0.000000 13 O 1.276799 2.206584 0.000000 14 H 2.660403 3.933252 2.437219 0.000000 15 H 4.544030 5.673842 4.757462 2.440812 0.000000 16 H 6.150212 7.038396 6.704839 4.645330 2.354668 17 C 6.968113 7.374120 7.929535 6.597923 5.006970 18 C 7.063263 7.226555 8.158525 7.208350 5.973343 19 C 7.733023 7.781208 8.836001 8.060059 6.976197 20 C 8.287851 8.445103 9.287517 8.359995 7.166178 21 C 8.218019 8.582886 9.098474 7.849724 6.390083 22 C 7.583117 8.073167 8.436298 6.970048 5.277388 23 H 7.809245 8.448618 8.535841 6.820498 4.899681 24 H 8.861728 9.284337 9.653505 8.329328 6.839835 25 O 9.153169 9.199726 10.151206 9.405975 8.372851 26 C 9.958685 10.092139 10.854306 10.001061 8.909706 27 H 10.650954 10.688175 11.561609 10.864420 9.897973 28 H 9.448416 9.648604 10.258274 9.392804 8.395802 29 H 10.595673 10.813327 11.473071 10.421531 9.100908 30 H 8.061145 7.938434 9.223564 8.698195 7.814880 31 H 6.883108 6.942271 8.040448 7.254591 6.171688 32 H 7.611198 8.238946 8.410442 6.651070 4.560234 33 O 6.769051 7.172001 7.738624 6.427939 4.870312 34 H 7.648191 7.975838 8.654909 7.385353 5.783057 16 17 18 19 20 16 H 0.000000 17 C 3.281021 0.000000 18 C 4.497621 1.396148 0.000000 19 C 5.619144 2.427543 1.389150 0.000000 20 C 5.805789 2.818908 2.415548 1.395314 0.000000 21 C 4.926395 2.436710 2.779396 2.408544 1.396486 22 C 3.594881 1.394246 2.387291 2.764649 2.409601 23 H 3.144421 2.147653 3.375729 3.849566 3.384671 24 H 5.457749 3.404554 3.860038 3.397859 2.163296 25 O 7.129353 4.183432 3.630122 2.345470 1.367182 26 C 7.710484 5.071267 4.812751 3.655580 2.398281 27 H 8.760718 6.043524 5.632054 4.361655 3.269099 28 H 7.415196 5.121479 5.041162 4.022335 2.720936 29 H 7.693228 5.124241 5.039778 4.019937 2.721843 30 H 6.565432 3.410030 2.153984 1.083554 2.141549 31 H 4.797532 2.150224 1.082624 2.134615 3.388505 32 H 2.271296 2.119984 3.294155 4.454014 4.759394 33 O 3.185718 2.466694 2.851089 4.234239 5.093090 34 H 3.930195 2.632514 2.812476 4.105837 5.005515 21 22 23 24 25 21 C 0.000000 22 C 1.392410 0.000000 23 H 2.135107 1.085023 0.000000 24 H 1.080923 2.140392 2.439785 0.000000 25 O 2.446314 3.692330 4.574012 2.738077 0.000000 26 C 2.836274 4.227530 4.867799 2.545493 1.426926 27 H 3.898474 5.283528 5.952631 3.625871 2.016691 28 H 2.822946 4.154144 4.662601 2.342142 2.088098 29 H 2.824974 4.155833 4.663332 2.341357 2.088036 30 H 3.386247 3.848179 4.933055 4.291052 2.539577 31 H 3.861881 3.374897 4.280196 4.942586 4.479547 32 H 4.033339 2.692699 2.561344 4.728177 6.107794 33 O 4.892127 3.743895 4.096208 5.840153 6.403081 34 H 4.908131 3.875003 4.309914 5.866844 6.263308 26 27 28 29 30 26 C 0.000000 27 H 1.087443 0.000000 28 H 1.093007 1.779948 0.000000 29 H 1.093023 1.779982 1.785993 0.000000 30 H 3.963955 4.432277 4.458635 4.453264 0.000000 31 H 5.756306 6.496060 6.026824 6.022719 2.465610 32 H 6.817997 7.844931 6.839826 6.631241 5.382349 33 O 7.444542 8.358157 7.559306 7.483251 4.866477 34 H 7.334149 8.211840 7.583531 7.295014 4.668069 31 32 33 34 31 H 0.000000 32 H 3.610072 0.000000 33 O 2.498569 2.064265 0.000000 34 H 2.418750 2.279176 0.966307 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947440 2.381188 0.094917 2 6 0 -0.295830 2.142274 -0.723074 3 6 0 -1.313083 1.262331 -0.473435 4 6 0 -2.433491 1.160397 -1.395381 5 6 0 -3.468164 0.304517 -1.201379 6 6 0 -3.502378 -0.549743 -0.056635 7 6 0 -2.424289 -0.472816 0.873711 8 6 0 -1.388073 0.385886 0.683033 9 1 0 -0.599368 0.429382 1.419960 10 1 0 -2.450993 -1.112380 1.745161 11 7 0 -4.544100 -1.414073 0.145483 12 8 0 -4.561789 -2.171979 1.172906 13 8 0 -5.505289 -1.467510 -0.693252 14 1 0 -4.282968 0.254454 -1.910137 15 1 0 -2.428145 1.799092 -2.272474 16 1 0 -0.375275 2.749273 -1.618760 17 6 0 1.916716 1.195992 0.141693 18 6 0 2.166632 0.461401 1.302360 19 6 0 3.058586 -0.603566 1.303884 20 6 0 3.731359 -0.961151 0.134948 21 6 0 3.502515 -0.232388 -1.034115 22 6 0 2.605160 0.832125 -1.014840 23 1 0 2.442446 1.389149 -1.931640 24 1 0 4.014075 -0.476866 -1.954403 25 8 0 4.588457 -2.021889 0.231930 26 6 0 5.304362 -2.420588 -0.936247 27 1 0 5.915009 -3.268706 -0.635683 28 1 0 4.622041 -2.727855 -1.732921 29 1 0 5.950880 -1.616779 -1.297640 30 1 0 3.244273 -1.167813 2.210104 31 1 0 1.660549 0.721864 2.223290 32 1 0 1.484283 3.200746 -0.395240 33 8 0 0.576810 2.825135 1.420414 34 1 0 1.381604 3.099734 1.879380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5509874 0.1534486 0.1360104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1429.2631907045 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.26D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002107 -0.000648 0.000007 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20280000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2279 2215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1523 1079. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -935.971365078 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004820 0.000049716 -0.000007194 2 6 0.000020168 0.000007748 0.000002584 3 6 0.000013792 -0.000008812 -0.000017851 4 6 0.000011040 0.000013195 0.000017139 5 6 -0.000017947 -0.000006074 -0.000018901 6 6 0.000034876 0.000003863 0.000018398 7 6 -0.000021503 -0.000001098 -0.000007861 8 6 -0.000011282 0.000003974 0.000012633 9 1 0.000005270 -0.000002060 -0.000015826 10 1 0.000013640 -0.000009315 0.000005645 11 7 -0.000017549 0.000025670 0.000006976 12 8 0.000020458 0.000005583 -0.000010469 13 8 -0.000014894 -0.000016740 -0.000016004 14 1 0.000011660 -0.000000400 0.000005170 15 1 0.000000366 -0.000002372 -0.000003089 16 1 0.000000232 -0.000010317 -0.000006578 17 6 -0.000040783 -0.000057895 0.000035677 18 6 0.000046189 0.000001667 -0.000042850 19 6 -0.000010086 0.000006200 0.000024937 20 6 -0.000016620 0.000002066 0.000039859 21 6 0.000003423 0.000009254 -0.000027825 22 6 0.000011310 0.000038873 -0.000004407 23 1 -0.000004226 -0.000002444 0.000001124 24 1 -0.000006970 0.000005120 0.000014147 25 8 -0.000003807 -0.000037181 -0.000045542 26 6 0.000021824 0.000025267 0.000019262 27 1 -0.000001806 -0.000005061 0.000001044 28 1 -0.000009470 -0.000005765 0.000001265 29 1 -0.000004888 -0.000007888 -0.000007889 30 1 0.000004278 -0.000010120 0.000001084 31 1 -0.000011504 0.000005144 0.000014848 32 1 -0.000012839 0.000008629 0.000000057 33 8 -0.000003954 -0.000026637 0.000006731 34 1 -0.000003580 -0.000001791 0.000003709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057895 RMS 0.000018009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053304 RMS 0.000011950 Search for a local minimum. Step number 20 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.59D-07 DEPred=-5.09D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.13D-02 DXMaxT set to 1.10D-01 ITU= 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00367 0.00609 0.01209 0.01396 Eigenvalues --- 0.01474 0.01505 0.01556 0.01753 0.01884 Eigenvalues --- 0.01888 0.01945 0.01986 0.02132 0.02152 Eigenvalues --- 0.02163 0.02189 0.02194 0.02196 0.02210 Eigenvalues --- 0.02237 0.02254 0.02298 0.02324 0.02361 Eigenvalues --- 0.02861 0.06222 0.06601 0.08521 0.10117 Eigenvalues --- 0.10229 0.10694 0.15515 0.15695 0.15914 Eigenvalues --- 0.15983 0.15995 0.16000 0.16002 0.16011 Eigenvalues --- 0.16015 0.16029 0.16119 0.16192 0.16327 Eigenvalues --- 0.20308 0.20826 0.22013 0.22053 0.22761 Eigenvalues --- 0.22928 0.23425 0.23831 0.24061 0.24494 Eigenvalues --- 0.25000 0.25016 0.25671 0.26622 0.28918 Eigenvalues --- 0.31221 0.33159 0.33854 0.34093 0.34200 Eigenvalues --- 0.34785 0.34925 0.35305 0.35328 0.35501 Eigenvalues --- 0.35553 0.35649 0.35678 0.35825 0.35863 Eigenvalues --- 0.36235 0.37162 0.37765 0.38154 0.39375 Eigenvalues --- 0.42248 0.42659 0.42813 0.43117 0.46223 Eigenvalues --- 0.46520 0.46914 0.47591 0.47887 0.49064 Eigenvalues --- 0.50006 0.51805 0.52302 0.54134 0.70479 Eigenvalues --- 0.80620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.64697235D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22981 0.30041 0.36158 -0.50836 -0.66092 RFO-DIIS coefs: 0.54138 -0.26390 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03097482 RMS(Int)= 0.00020953 Iteration 2 RMS(Cart)= 0.00034334 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84836 -0.00002 0.00054 -0.00005 0.00049 2.84885 R2 2.89466 0.00001 -0.00017 0.00005 -0.00013 2.89453 R3 2.07020 0.00001 0.00005 -0.00003 0.00002 2.07022 R4 2.73286 -0.00003 -0.00100 -0.00002 -0.00103 2.73183 R5 2.58514 -0.00001 -0.00020 0.00006 -0.00014 2.58500 R6 2.05017 0.00000 0.00002 -0.00002 0.00001 2.05018 R7 2.74868 0.00000 0.00018 -0.00002 0.00016 2.74884 R8 2.74576 -0.00000 0.00008 0.00002 0.00011 2.74587 R9 2.56385 -0.00001 -0.00006 -0.00002 -0.00008 2.56377 R10 2.05038 0.00000 -0.00000 0.00001 0.00001 2.05038 R11 2.69997 0.00000 0.00019 -0.00006 0.00013 2.70011 R12 2.04296 0.00000 -0.00005 0.00006 0.00001 2.04297 R13 2.69492 -0.00000 0.00008 -0.00000 0.00008 2.69500 R14 2.58630 -0.00002 -0.00043 0.00015 -0.00028 2.58602 R15 2.56855 0.00000 -0.00011 0.00003 -0.00007 2.56847 R16 2.04334 0.00001 -0.00001 -0.00000 -0.00001 2.04332 R17 2.04144 0.00002 -0.00017 0.00003 -0.00014 2.04130 R18 2.41289 0.00002 0.00027 -0.00006 0.00021 2.41309 R19 2.41280 -0.00001 0.00029 -0.00012 0.00016 2.41296 R20 2.63834 0.00003 0.00019 0.00008 0.00027 2.63861 R21 2.63474 -0.00004 0.00015 -0.00018 -0.00003 2.63471 R22 2.62511 -0.00001 -0.00014 -0.00001 -0.00016 2.62496 R23 2.04586 0.00000 -0.00009 0.00006 -0.00004 2.04583 R24 2.63676 0.00000 0.00018 -0.00002 0.00016 2.63692 R25 2.04762 0.00000 -0.00001 0.00001 -0.00000 2.04762 R26 2.63898 -0.00001 -0.00009 -0.00001 -0.00009 2.63888 R27 2.58360 0.00004 -0.00011 0.00013 0.00002 2.58362 R28 2.63127 0.00000 0.00007 -0.00004 0.00004 2.63131 R29 2.04265 -0.00000 0.00000 -0.00001 -0.00001 2.04264 R30 2.05040 0.00000 0.00002 0.00005 0.00006 2.05046 R31 2.69650 -0.00002 0.00005 -0.00006 -0.00001 2.69649 R32 2.05497 0.00000 -0.00001 0.00001 -0.00000 2.05497 R33 2.06548 0.00000 -0.00001 0.00003 0.00002 2.06550 R34 2.06551 0.00001 -0.00006 0.00004 -0.00001 2.06550 R35 1.82606 -0.00000 -0.00009 0.00002 -0.00007 1.82599 A1 1.99969 -0.00005 -0.00225 -0.00026 -0.00251 1.99719 A2 1.85456 0.00002 0.00029 -0.00011 0.00018 1.85474 A3 1.91205 0.00001 0.00078 0.00016 0.00094 1.91299 A4 1.85711 0.00001 0.00035 0.00003 0.00039 1.85749 A5 1.95164 0.00003 0.00011 0.00003 0.00014 1.95178 A6 1.88181 -0.00001 0.00089 0.00016 0.00105 1.88286 A7 2.23481 -0.00002 0.00090 0.00002 0.00091 2.23571 A8 2.00398 0.00000 -0.00093 0.00001 -0.00093 2.00305 A9 2.04440 0.00002 0.00004 -0.00003 -0.00001 2.04439 A10 2.09694 -0.00000 -0.00013 -0.00008 -0.00021 2.09673 A11 2.17927 0.00000 0.00019 0.00009 0.00028 2.17955 A12 2.00695 0.00000 -0.00007 -0.00000 -0.00007 2.00688 A13 2.14243 -0.00000 0.00002 0.00002 0.00004 2.14247 A14 2.05706 -0.00000 0.00000 -0.00002 -0.00002 2.05705 A15 2.08368 0.00000 -0.00002 -0.00000 -0.00002 2.08366 A16 2.10599 0.00001 0.00003 0.00002 0.00005 2.10604 A17 2.10627 0.00001 -0.00001 0.00002 0.00001 2.10628 A18 2.07092 -0.00001 -0.00002 -0.00004 -0.00006 2.07086 A19 2.06273 -0.00001 -0.00010 -0.00002 -0.00012 2.06262 A20 2.11081 -0.00002 0.00027 -0.00021 0.00006 2.11087 A21 2.10963 0.00002 -0.00018 0.00023 0.00006 2.10969 A22 2.11634 0.00000 0.00007 0.00004 0.00011 2.11646 A23 2.06598 -0.00001 -0.00005 -0.00012 -0.00017 2.06582 A24 2.10084 0.00001 -0.00002 0.00008 0.00006 2.10089 A25 2.13185 -0.00000 0.00004 -0.00005 -0.00001 2.13184 A26 2.07257 0.00000 -0.00040 0.00015 -0.00025 2.07231 A27 2.07869 0.00000 0.00036 -0.00010 0.00026 2.07894 A28 2.09930 0.00001 -0.00032 0.00038 0.00006 2.09937 A29 2.09719 -0.00004 0.00024 -0.00027 -0.00002 2.09717 A30 2.08669 0.00002 0.00007 -0.00011 -0.00004 2.08665 A31 2.14809 -0.00000 -0.00019 0.00008 -0.00012 2.14798 A32 2.08179 0.00000 0.00027 -0.00011 0.00015 2.08194 A33 2.05318 -0.00000 -0.00003 0.00004 0.00001 2.05320 A34 2.11673 -0.00001 -0.00003 -0.00007 -0.00010 2.11663 A35 2.09083 -0.00002 0.00033 -0.00025 0.00008 2.09091 A36 2.07562 0.00002 -0.00030 0.00032 0.00002 2.07564 A37 2.10034 0.00001 0.00004 0.00002 0.00007 2.10041 A38 2.10617 0.00001 0.00002 0.00003 0.00005 2.10622 A39 2.07667 -0.00001 -0.00006 -0.00006 -0.00012 2.07655 A40 2.08125 -0.00001 0.00002 -0.00001 0.00000 2.08126 A41 2.02827 -0.00001 -0.00010 -0.00004 -0.00013 2.02813 A42 2.17366 0.00002 0.00007 0.00005 0.00012 2.17378 A43 2.08631 0.00001 -0.00001 -0.00000 -0.00001 2.08630 A44 2.11432 0.00001 -0.00004 0.00013 0.00009 2.11440 A45 2.08254 -0.00002 0.00004 -0.00012 -0.00008 2.08246 A46 2.12848 0.00001 -0.00001 0.00002 0.00002 2.12850 A47 2.08618 -0.00000 -0.00000 0.00007 0.00007 2.08625 A48 2.06852 -0.00001 0.00001 -0.00009 -0.00008 2.06844 A49 2.06376 0.00003 -0.00004 0.00016 0.00012 2.06388 A50 1.84770 -0.00000 -0.00003 0.00003 -0.00001 1.84769 A51 1.94127 0.00001 -0.00019 0.00021 0.00002 1.94129 A52 1.94117 0.00000 0.00004 0.00001 0.00005 1.94122 A53 1.91002 -0.00000 0.00013 -0.00007 0.00006 1.91008 A54 1.91006 -0.00001 0.00006 -0.00014 -0.00008 1.90997 A55 1.91239 -0.00000 0.00001 -0.00004 -0.00003 1.91235 A56 1.88507 -0.00001 -0.00028 -0.00005 -0.00034 1.88473 D1 1.15540 0.00001 0.02084 -0.00030 0.02054 1.17595 D2 -1.98193 0.00001 0.02587 0.00010 0.02597 -1.95596 D3 -3.08255 0.00001 0.02021 -0.00047 0.01973 -3.06281 D4 0.06330 0.00001 0.02524 -0.00007 0.02516 0.08846 D5 -1.05408 0.00001 0.02180 -0.00027 0.02153 -1.03255 D6 2.09177 0.00001 0.02683 0.00013 0.02696 2.11873 D7 -1.95899 0.00002 0.02642 0.00051 0.02693 -1.93205 D8 1.19975 0.00001 0.02363 -0.00058 0.02305 1.22280 D9 2.28042 0.00002 0.02709 0.00077 0.02786 2.30828 D10 -0.84403 0.00001 0.02430 -0.00032 0.02398 -0.82005 D11 0.22993 0.00001 0.02575 0.00054 0.02629 0.25622 D12 -2.89452 0.00000 0.02296 -0.00055 0.02240 -2.87211 D13 -2.99314 -0.00002 -0.01390 0.00027 -0.01363 -3.00676 D14 1.05359 0.00002 -0.01163 0.00047 -0.01116 1.04243 D15 -0.98201 0.00000 -0.01266 0.00031 -0.01235 -0.99435 D16 -3.12802 0.00000 0.00260 -0.00033 0.00227 -3.12574 D17 0.02131 0.00001 0.00245 -0.00029 0.00216 0.02347 D18 0.00924 -0.00000 -0.00253 -0.00074 -0.00327 0.00597 D19 -3.12462 0.00000 -0.00268 -0.00070 -0.00338 -3.12800 D20 3.13894 0.00001 -0.00017 0.00010 -0.00006 3.13888 D21 0.00037 0.00001 -0.00001 0.00013 0.00012 0.00049 D22 -0.00966 0.00000 -0.00003 0.00007 0.00004 -0.00962 D23 3.13496 0.00000 0.00013 0.00010 0.00023 3.13518 D24 -3.13683 -0.00001 0.00046 -0.00011 0.00036 -3.13648 D25 0.01858 -0.00001 0.00091 -0.00026 0.00065 0.01924 D26 0.01214 -0.00000 0.00032 -0.00007 0.00025 0.01239 D27 -3.11563 -0.00000 0.00077 -0.00023 0.00055 -3.11508 D28 0.00201 0.00000 -0.00025 0.00012 -0.00013 0.00188 D29 -3.13869 0.00000 0.00007 0.00001 0.00007 -3.13861 D30 3.14054 0.00000 -0.00041 0.00009 -0.00032 3.14022 D31 -0.00016 -0.00000 -0.00009 -0.00002 -0.00012 -0.00027 D32 0.00385 -0.00001 0.00026 -0.00031 -0.00005 0.00381 D33 3.14020 -0.00001 0.00005 -0.00026 -0.00020 3.14000 D34 -3.13862 -0.00000 -0.00005 -0.00020 -0.00025 -3.13887 D35 -0.00227 -0.00000 -0.00026 -0.00015 -0.00040 -0.00267 D36 -0.00135 0.00000 0.00002 0.00031 0.00033 -0.00102 D37 3.13329 0.00001 -0.00007 0.00043 0.00035 3.13364 D38 -3.13770 0.00000 0.00023 0.00026 0.00049 -3.13721 D39 -0.00307 0.00001 0.00013 0.00038 0.00051 -0.00256 D40 3.14149 -0.00000 -0.00053 -0.00012 -0.00066 3.14083 D41 -0.00007 0.00001 -0.00102 0.00045 -0.00057 -0.00065 D42 -0.00549 -0.00000 -0.00074 -0.00007 -0.00082 -0.00631 D43 3.13614 0.00001 -0.00123 0.00050 -0.00073 3.13540 D44 -0.00703 0.00000 -0.00032 -0.00012 -0.00044 -0.00747 D45 3.12069 0.00000 -0.00078 0.00004 -0.00074 3.11995 D46 -3.14153 -0.00000 -0.00022 -0.00024 -0.00046 3.14120 D47 -0.01380 -0.00000 -0.00068 -0.00008 -0.00076 -0.01457 D48 -3.13627 -0.00001 -0.00363 -0.00096 -0.00459 -3.14086 D49 0.00348 -0.00000 -0.00516 -0.00095 -0.00611 -0.00262 D50 -0.01156 -0.00001 -0.00088 0.00012 -0.00076 -0.01232 D51 3.12819 0.00000 -0.00241 0.00013 -0.00228 3.12591 D52 3.13761 0.00001 0.00371 0.00086 0.00456 -3.14101 D53 -0.00464 0.00001 0.00368 0.00101 0.00469 0.00005 D54 0.01224 0.00000 0.00107 -0.00018 0.00089 0.01313 D55 -3.13001 0.00000 0.00104 -0.00003 0.00101 -3.12900 D56 0.00300 0.00001 -0.00003 0.00005 0.00002 0.00301 D57 -3.14028 0.00001 -0.00040 0.00007 -0.00033 -3.14061 D58 -3.13677 -0.00000 0.00148 0.00004 0.00152 -3.13525 D59 0.00314 -0.00000 0.00111 0.00006 0.00118 0.00432 D60 0.00532 -0.00000 0.00079 -0.00016 0.00063 0.00595 D61 -3.14108 -0.00000 0.00016 -0.00015 0.00002 -3.14106 D62 -3.13462 -0.00000 0.00115 -0.00019 0.00097 -3.13365 D63 0.00217 -0.00000 0.00052 -0.00017 0.00035 0.00252 D64 -0.00470 -0.00000 -0.00061 0.00011 -0.00051 -0.00520 D65 3.13139 0.00000 -0.00108 0.00020 -0.00088 3.13051 D66 -3.14106 -0.00000 0.00008 0.00009 0.00016 -3.14090 D67 -0.00498 0.00000 -0.00039 0.00018 -0.00021 -0.00518 D68 -3.13629 -0.00001 -0.00112 -0.00009 -0.00121 -3.13750 D69 0.00022 -0.00001 -0.00179 -0.00007 -0.00186 -0.00164 D70 -0.00426 0.00001 -0.00033 0.00007 -0.00026 -0.00452 D71 3.13798 0.00001 -0.00030 -0.00008 -0.00038 3.13760 D72 -3.14044 -0.00000 0.00013 -0.00003 0.00010 -3.14034 D73 0.00180 -0.00000 0.00016 -0.00018 -0.00002 0.00178 D74 -3.14035 0.00001 0.00035 0.00082 0.00116 -3.13918 D75 -1.06719 0.00001 0.00038 0.00086 0.00124 -1.06595 D76 1.06969 0.00001 0.00028 0.00096 0.00124 1.07093 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.114308 0.001800 NO RMS Displacement 0.030980 0.001200 NO Predicted change in Energy=-1.796286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138190 -0.131762 0.068284 2 6 0 0.117444 -0.284891 1.567888 3 6 0 1.134967 -0.058166 2.453586 4 6 0 0.928425 -0.281916 3.875983 5 6 0 1.900494 -0.077229 4.799987 6 6 0 3.195980 0.378986 4.406094 7 6 0 3.433854 0.616065 3.020067 8 6 0 2.460664 0.414845 2.092825 9 1 0 2.672463 0.624678 1.054575 10 1 0 4.410892 0.968531 2.719513 11 7 0 4.180071 0.589081 5.333517 12 8 0 5.333696 0.996163 4.967391 13 8 0 3.950053 0.378854 6.571793 14 1 0 1.711028 -0.256926 5.849069 15 1 0 -0.047520 -0.629836 4.198071 16 1 0 -0.827739 -0.626048 1.976865 17 6 0 1.037012 -1.136605 -0.658746 18 6 0 2.222598 -0.773146 -1.300551 19 6 0 3.009391 -1.715940 -1.949863 20 6 0 2.624803 -3.057023 -1.976740 21 6 0 1.436847 -3.438813 -1.349817 22 6 0 0.661634 -2.478554 -0.704989 23 1 0 -0.260126 -2.792893 -0.226557 24 1 0 1.104556 -4.467331 -1.360515 25 8 0 3.461775 -3.911932 -2.638419 26 6 0 3.107862 -5.293011 -2.697274 27 1 0 3.901758 -5.779655 -3.258913 28 1 0 3.049644 -5.729616 -1.696938 29 1 0 2.155912 -5.435820 -3.215039 30 1 0 3.928190 -1.423314 -2.444092 31 1 0 2.539754 0.261959 -1.299013 32 1 0 -0.884088 -0.326126 -0.274236 33 8 0 0.469572 1.232736 -0.275455 34 1 0 0.356948 1.335859 -1.229585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507545 0.000000 3 C 2.586242 1.367925 0.000000 4 C 3.891733 2.446426 1.454626 0.000000 5 C 5.049525 3.697142 2.468197 1.356686 0.000000 6 C 5.331748 4.239520 2.872484 2.420664 1.428835 7 C 4.487056 3.730834 2.461782 2.795735 2.449483 8 C 3.129126 2.501174 1.453052 2.452118 2.807963 9 H 2.822677 2.760240 2.188013 3.438593 3.888023 10 H 5.147392 4.618550 3.443328 3.876676 3.424046 11 N 6.676758 5.607917 4.240942 3.668275 2.434152 12 O 7.229574 6.356651 5.006012 4.714983 3.600982 13 O 7.555572 6.337864 5.007527 4.102956 2.747363 14 H 5.992241 4.568238 3.449733 2.122771 1.081092 15 H 4.163857 2.657831 2.183646 1.085016 2.112448 16 H 2.195455 1.084907 2.098087 2.609442 3.964149 17 C 1.531719 2.555175 3.295336 4.615848 5.627224 18 C 2.574847 3.591380 3.973372 5.358422 6.148546 19 C 3.850497 4.773450 5.064784 6.350379 7.033882 20 C 4.350002 5.151306 5.553426 6.695766 7.438268 21 C 3.825455 4.494558 5.097625 6.126457 7.023910 22 C 2.525743 3.205350 4.007358 5.087406 6.132365 23 H 2.706881 3.106874 4.075314 4.954644 6.108131 24 H 4.666100 5.200263 5.830011 6.705940 7.606464 25 O 5.715080 6.483285 6.796621 7.876059 8.513074 26 C 6.565497 7.226027 7.604425 8.548024 9.212548 27 H 7.558663 8.234772 8.545362 9.485388 10.073162 28 H 6.551988 6.992990 7.284105 8.076785 8.687926 29 H 6.556252 7.318729 7.880025 8.851668 9.644707 30 H 4.726969 5.649228 5.801118 7.088351 7.642001 31 H 2.791419 3.792855 4.019689 5.447271 6.141783 32 H 1.095514 2.097185 3.404320 4.528960 5.793409 33 O 1.445623 2.413524 3.091414 4.442877 5.433568 34 H 1.971352 3.241920 4.014270 5.386149 6.382405 6 7 8 9 10 6 C 0.000000 7 C 1.426135 0.000000 8 C 2.427589 1.359178 0.000000 9 H 3.401046 2.107831 1.080209 0.000000 10 H 2.160585 1.081281 2.121956 2.431541 0.000000 11 N 1.368462 2.430970 3.672710 4.536903 2.651467 12 O 2.294732 2.746989 4.105530 4.746609 2.430080 13 O 2.293225 3.596872 4.720247 5.668542 3.924303 14 H 2.166020 3.425419 3.888778 4.968778 4.311048 15 H 3.403129 3.880712 3.437209 4.342083 4.961688 16 H 4.806408 4.559857 3.451160 3.829667 5.526072 17 C 5.710583 4.727618 3.464813 2.951658 5.217978 18 C 5.902599 4.697317 3.603192 2.775411 4.897242 19 C 6.694902 5.506234 4.602681 3.823436 5.565398 20 C 7.271380 6.254136 5.351838 4.769283 6.438166 21 C 7.127457 6.286967 5.267890 4.880554 6.695451 22 C 6.380565 5.580136 4.408631 4.095064 6.137308 23 H 6.592946 5.983899 4.803313 4.682005 6.681770 24 H 7.817584 7.103241 6.131902 5.849747 7.558246 25 O 8.252744 7.247206 6.489059 5.902715 7.309389 26 C 9.090498 8.228696 7.479541 7.020327 8.381311 27 H 9.857957 8.974952 8.312020 7.818749 9.029884 28 H 8.636170 7.916149 7.243176 6.934706 8.137764 29 H 9.642374 8.782653 7.905477 7.431424 9.017735 30 H 7.121058 5.853244 5.110389 4.244031 5.711107 31 H 5.743916 4.424845 3.396203 2.385068 4.488758 32 H 6.248970 5.512239 4.164058 3.913926 6.218962 33 O 5.484440 4.475234 3.200335 2.644134 4.957181 34 H 6.382521 5.295752 4.038848 3.329380 5.671399 11 12 13 14 15 11 N 0.000000 12 O 1.276955 0.000000 13 O 1.276884 2.206727 0.000000 14 H 2.660394 3.933359 2.437167 0.000000 15 H 4.543955 5.673906 4.757374 2.440767 0.000000 16 H 6.149944 7.038331 6.704513 4.644949 2.354254 17 C 6.983124 7.393485 7.941230 6.601499 5.002169 18 C 7.049696 7.217789 8.141560 7.186463 5.950531 19 C 7.728598 7.785005 8.825623 8.039764 6.951361 20 C 8.315815 8.484538 9.308005 8.361747 7.152680 21 C 8.271406 8.646477 9.145638 7.875502 6.393181 22 C 7.632387 8.128820 8.481158 6.999466 5.287783 23 H 7.878294 8.522024 8.602509 6.872395 4.929640 24 H 8.935108 9.368980 9.721310 8.370986 6.852118 25 O 9.182964 9.243475 10.172378 9.405404 8.356129 26 C 10.012104 10.161454 10.899310 10.017648 8.902102 27 H 10.698977 10.753336 11.600532 10.874519 9.885547 28 H 9.520036 9.739933 10.319693 9.417242 8.387569 29 H 10.652438 10.882136 11.524385 10.448775 9.105316 30 H 8.037685 7.922083 9.194263 8.663301 7.781658 31 H 6.840182 6.900217 7.997012 7.214645 6.140620 32 H 7.611189 8.239171 8.410353 6.650885 4.560002 33 O 6.755935 7.155635 7.728368 6.424180 4.873294 34 H 7.632054 7.955245 8.642208 7.380910 5.786795 16 17 18 19 20 16 H 0.000000 17 C 3.268702 0.000000 18 C 4.479694 1.396292 0.000000 19 C 5.597377 2.427527 1.389068 0.000000 20 C 5.784521 2.818899 2.415594 1.395397 0.000000 21 C 4.909869 2.436721 2.779499 2.408576 1.396437 22 C 3.583623 1.394229 2.387409 2.764644 2.409567 23 H 3.142049 2.147706 3.375909 3.849591 3.384630 24 H 5.443099 3.404522 3.860132 3.397922 2.163297 25 O 7.106181 4.183421 3.630073 2.345451 1.367191 26 C 7.688763 5.071462 4.812869 3.655647 2.398366 27 H 8.737344 6.043637 5.632042 4.361618 3.269145 28 H 7.387648 5.120964 5.040608 4.021838 2.720576 29 H 7.680621 5.125408 5.040857 4.020771 2.722484 30 H 6.542122 3.410069 2.153938 1.083552 2.141550 31 H 4.781207 2.150385 1.082604 2.134538 3.388538 32 H 2.271692 2.120224 3.302219 4.460772 4.761159 33 O 3.195472 2.466309 2.854380 4.236628 5.093273 34 H 3.941305 2.627056 2.816663 4.107035 4.999882 21 22 23 24 25 21 C 0.000000 22 C 1.392429 0.000000 23 H 2.135098 1.085056 0.000000 24 H 1.080917 2.140357 2.439663 0.000000 25 O 2.446358 3.692359 4.574043 2.738245 0.000000 26 C 2.836544 4.227813 4.868098 2.545959 1.426919 27 H 3.898714 5.283768 5.952916 3.626355 2.016678 28 H 2.823010 4.154030 4.662718 2.343056 2.088112 29 H 2.825622 4.156758 4.664045 2.341491 2.088062 30 H 3.386216 3.848169 4.933072 4.291047 2.539394 31 H 3.861955 3.374998 4.280375 4.942647 4.479453 32 H 4.028950 2.684725 2.544905 4.720623 6.110146 33 O 4.890118 3.740998 4.091520 5.837065 6.403475 34 H 4.896747 3.862355 4.293418 5.852613 6.258121 26 27 28 29 30 26 C 0.000000 27 H 1.087443 0.000000 28 H 1.093017 1.779990 0.000000 29 H 1.093016 1.779923 1.785974 0.000000 30 H 3.963785 4.431968 4.458062 4.453709 0.000000 31 H 5.756351 6.495950 6.026384 6.023551 2.465585 32 H 6.817384 7.845610 6.833450 6.633166 5.391671 33 O 7.443867 8.357904 7.559877 7.480276 4.870281 34 H 7.325542 8.204535 7.575617 7.282440 4.673525 31 32 33 34 31 H 0.000000 32 H 3.621975 0.000000 33 O 2.505141 2.064569 0.000000 34 H 2.433664 2.283650 0.966272 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945901 2.370595 0.108217 2 6 0 -0.290346 2.128165 -0.719799 3 6 0 -1.313662 1.254630 -0.472856 4 6 0 -2.423318 1.146878 -1.407195 5 6 0 -3.463427 0.296896 -1.216664 6 6 0 -3.514644 -0.545155 -0.063453 7 6 0 -2.447401 -0.462293 0.878877 8 6 0 -1.405917 0.390763 0.691869 9 1 0 -0.626214 0.439793 1.437866 10 1 0 -2.486888 -1.092787 1.756422 11 7 0 -4.561956 -1.403245 0.135316 12 8 0 -4.594522 -2.150788 1.170078 13 8 0 -5.513692 -1.461424 -0.713947 14 1 0 -4.269772 0.242164 -1.934697 15 1 0 -2.404917 1.776020 -2.290994 16 1 0 -0.355369 2.723447 -1.624473 17 6 0 1.921558 1.190563 0.150431 18 6 0 2.145665 0.427948 1.298397 19 6 0 3.040386 -0.634584 1.294963 20 6 0 3.742119 -0.961524 0.134010 21 6 0 3.539879 -0.204077 -1.021588 22 6 0 2.639314 0.857650 -0.997554 23 1 0 2.497812 1.437430 -1.903743 24 1 0 4.074675 -0.423885 -1.934856 25 8 0 4.599667 -2.022397 0.225498 26 6 0 5.343612 -2.391541 -0.934837 27 1 0 5.948517 -3.246013 -0.640733 28 1 0 4.680815 -2.679999 -1.754701 29 1 0 5.997102 -1.578418 -1.261130 30 1 0 3.206213 -1.220577 2.191176 31 1 0 1.617949 0.665168 2.213423 32 1 0 1.480183 3.197259 -0.372740 33 8 0 0.564659 2.800567 1.434717 34 1 0 1.366371 3.065974 1.904291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5557078 0.1523529 0.1354972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1428.6419252222 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.19D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002502 0.001426 -0.000048 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20124300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2522 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1876 657. Error on total polarization charges = 0.02387 SCF Done: E(RB3LYP) = -935.971367105 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001445 0.000020094 -0.000007162 2 6 0.000033644 0.000002272 -0.000009274 3 6 0.000002920 0.000014715 -0.000006097 4 6 0.000011431 -0.000006851 0.000009447 5 6 -0.000003950 -0.000013267 -0.000002864 6 6 0.000016920 0.000005626 0.000007022 7 6 -0.000015602 0.000003563 -0.000001791 8 6 -0.000000620 0.000008297 0.000003425 9 1 -0.000003027 -0.000005588 0.000009019 10 1 0.000009144 0.000001551 0.000000395 11 7 -0.000033947 0.000002634 -0.000020688 12 8 0.000033866 0.000018045 0.000010910 13 8 -0.000001016 -0.000013747 0.000016546 14 1 0.000006123 -0.000004033 -0.000012298 15 1 -0.000001346 0.000001582 -0.000002688 16 1 -0.000003073 -0.000004295 -0.000008516 17 6 -0.000009051 -0.000031865 0.000044361 18 6 0.000038390 -0.000000231 -0.000018257 19 6 -0.000013615 0.000019856 0.000007805 20 6 -0.000027677 -0.000013491 0.000015251 21 6 0.000028713 -0.000017477 -0.000012474 22 6 -0.000021656 0.000032402 -0.000000031 23 1 -0.000002258 0.000000696 0.000003877 24 1 -0.000003825 -0.000004968 -0.000001475 25 8 -0.000014333 -0.000014271 -0.000027039 26 6 0.000010006 0.000015014 0.000027126 27 1 0.000001068 -0.000004088 0.000003948 28 1 -0.000005548 0.000002407 -0.000001796 29 1 -0.000012208 0.000002146 -0.000002445 30 1 -0.000001488 -0.000003105 -0.000003840 31 1 -0.000013745 -0.000002494 0.000003613 32 1 -0.000006080 -0.000000616 -0.000003311 33 8 0.000013981 -0.000014214 -0.000013547 34 1 -0.000010696 0.000003698 -0.000007153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044361 RMS 0.000014115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124409 RMS 0.000021074 Search for a local minimum. Step number 21 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.03D-06 DEPred=-1.80D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 1.8424D-01 2.6407D-01 Trust test= 1.13D+00 RLast= 8.80D-02 DXMaxT set to 1.84D-01 ITU= 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00004 0.00337 0.00607 0.01114 0.01400 Eigenvalues --- 0.01497 0.01515 0.01585 0.01747 0.01884 Eigenvalues --- 0.01899 0.01944 0.01989 0.02131 0.02156 Eigenvalues --- 0.02169 0.02190 0.02195 0.02204 0.02213 Eigenvalues --- 0.02238 0.02253 0.02299 0.02329 0.02407 Eigenvalues --- 0.03104 0.06464 0.06658 0.08504 0.10118 Eigenvalues --- 0.10261 0.10702 0.15516 0.15791 0.15948 Eigenvalues --- 0.15985 0.15996 0.16000 0.16003 0.16011 Eigenvalues --- 0.16022 0.16050 0.16129 0.16191 0.16376 Eigenvalues --- 0.19949 0.20789 0.22012 0.22050 0.22774 Eigenvalues --- 0.22935 0.23475 0.23951 0.24313 0.24625 Eigenvalues --- 0.25017 0.25035 0.26081 0.26728 0.29423 Eigenvalues --- 0.31679 0.33791 0.33974 0.34127 0.34321 Eigenvalues --- 0.34909 0.35011 0.35306 0.35329 0.35504 Eigenvalues --- 0.35554 0.35677 0.35768 0.35861 0.35877 Eigenvalues --- 0.36255 0.37381 0.38108 0.38396 0.41585 Eigenvalues --- 0.42284 0.42818 0.42997 0.43868 0.46427 Eigenvalues --- 0.46676 0.46964 0.47625 0.48254 0.49113 Eigenvalues --- 0.50450 0.51953 0.53583 0.54603 0.71249 Eigenvalues --- 0.80614 Eigenvalue 1 is 4.35D-05 Eigenvector: D6 D2 D4 D9 D7 1 -0.33593 -0.32412 -0.31384 -0.29367 -0.28227 D11 D5 D1 D10 D3 1 -0.27585 -0.26578 -0.25397 -0.25245 -0.24368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.04277483D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34024 0.19618 -0.10767 -0.38530 -0.04345 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03964772 RMS(Int)= 0.00032215 Iteration 2 RMS(Cart)= 0.00053823 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84885 -0.00000 0.00060 0.00002 0.00062 2.84947 R2 2.89453 -0.00003 -0.00024 0.00002 -0.00023 2.89430 R3 2.07022 0.00001 0.00006 -0.00003 0.00003 2.07025 R4 2.73183 -0.00001 -0.00120 -0.00016 -0.00136 2.73047 R5 2.58500 0.00001 -0.00017 -0.00008 -0.00025 2.58475 R6 2.05018 0.00000 0.00003 -0.00002 0.00001 2.05019 R7 2.74884 -0.00000 0.00023 -0.00005 0.00019 2.74903 R8 2.74587 0.00000 0.00018 -0.00005 0.00013 2.74600 R9 2.56377 -0.00002 -0.00007 -0.00006 -0.00013 2.56364 R10 2.05038 0.00000 0.00000 0.00001 0.00001 2.05039 R11 2.70011 -0.00001 0.00016 0.00004 0.00020 2.70030 R12 2.04297 -0.00001 -0.00002 -0.00002 -0.00005 2.04292 R13 2.69500 0.00001 0.00012 0.00003 0.00015 2.69515 R14 2.58602 0.00000 -0.00028 -0.00011 -0.00039 2.58563 R15 2.56847 0.00002 -0.00009 0.00001 -0.00008 2.56839 R16 2.04332 0.00001 -0.00004 0.00005 0.00001 2.04333 R17 2.04130 -0.00001 -0.00025 0.00009 -0.00016 2.04114 R18 2.41309 0.00003 0.00027 0.00005 0.00032 2.41341 R19 2.41296 0.00002 0.00020 0.00010 0.00030 2.41326 R20 2.63861 0.00001 0.00032 -0.00002 0.00030 2.63891 R21 2.63471 -0.00002 0.00014 -0.00015 -0.00000 2.63471 R22 2.62496 -0.00001 -0.00023 0.00002 -0.00021 2.62475 R23 2.04583 -0.00001 -0.00014 0.00006 -0.00008 2.04575 R24 2.63692 0.00002 0.00029 -0.00007 0.00021 2.63713 R25 2.04762 0.00000 -0.00001 0.00001 -0.00000 2.04761 R26 2.63888 -0.00003 -0.00020 0.00005 -0.00015 2.63873 R27 2.58362 -0.00001 -0.00008 0.00003 -0.00005 2.58356 R28 2.63131 0.00001 0.00009 -0.00002 0.00008 2.63139 R29 2.04264 0.00001 0.00001 -0.00001 0.00001 2.04264 R30 2.05046 0.00000 0.00003 0.00003 0.00007 2.05052 R31 2.69649 -0.00002 -0.00001 -0.00002 -0.00004 2.69645 R32 2.05497 0.00000 -0.00001 0.00001 0.00000 2.05497 R33 2.06550 -0.00000 0.00001 -0.00001 0.00000 2.06551 R34 2.06550 0.00001 -0.00006 0.00005 -0.00001 2.06549 R35 1.82599 0.00001 -0.00015 0.00007 -0.00008 1.82591 A1 1.99719 -0.00004 -0.00337 -0.00011 -0.00348 1.99371 A2 1.85474 -0.00001 0.00040 -0.00021 0.00018 1.85493 A3 1.91299 0.00005 0.00134 0.00025 0.00159 1.91458 A4 1.85749 -0.00001 0.00046 -0.00002 0.00044 1.85793 A5 1.95178 0.00002 0.00019 -0.00001 0.00018 1.95196 A6 1.88286 -0.00001 0.00122 0.00009 0.00131 1.88417 A7 2.23571 0.00012 0.00148 -0.00023 0.00122 2.23693 A8 2.00305 -0.00007 -0.00144 0.00020 -0.00127 2.00178 A9 2.04439 -0.00005 -0.00004 0.00003 -0.00003 2.04436 A10 2.09673 -0.00007 -0.00033 0.00003 -0.00030 2.09642 A11 2.17955 0.00008 0.00047 -0.00011 0.00036 2.17992 A12 2.00688 -0.00001 -0.00014 0.00008 -0.00006 2.00683 A13 2.14247 0.00001 0.00006 -0.00001 0.00005 2.14252 A14 2.05705 -0.00001 0.00001 -0.00004 -0.00003 2.05701 A15 2.08366 -0.00000 -0.00007 0.00006 -0.00002 2.08365 A16 2.10604 0.00001 0.00006 -0.00000 0.00006 2.10610 A17 2.10628 -0.00000 -0.00010 0.00006 -0.00004 2.10624 A18 2.07086 -0.00000 0.00003 -0.00005 -0.00002 2.07084 A19 2.06262 -0.00001 -0.00014 -0.00003 -0.00017 2.06245 A20 2.11087 -0.00004 0.00007 0.00005 0.00012 2.11099 A21 2.10969 0.00005 0.00007 -0.00002 0.00004 2.10973 A22 2.11646 0.00000 0.00011 0.00004 0.00015 2.11661 A23 2.06582 -0.00000 -0.00004 -0.00015 -0.00020 2.06562 A24 2.10089 0.00000 -0.00007 0.00011 0.00004 2.10094 A25 2.13184 -0.00000 0.00004 -0.00008 -0.00004 2.13181 A26 2.07231 -0.00000 -0.00053 0.00011 -0.00042 2.07189 A27 2.07894 0.00000 0.00049 -0.00004 0.00045 2.07940 A28 2.09937 0.00004 0.00012 -0.00013 -0.00002 2.09935 A29 2.09717 -0.00002 0.00005 0.00009 0.00014 2.09731 A30 2.08665 -0.00001 -0.00017 0.00005 -0.00012 2.08653 A31 2.14798 0.00003 -0.00048 0.00031 -0.00018 2.14779 A32 2.08194 -0.00004 0.00051 -0.00037 0.00013 2.08207 A33 2.05320 0.00001 0.00003 0.00006 0.00009 2.05329 A34 2.11663 -0.00001 -0.00011 -0.00004 -0.00016 2.11647 A35 2.09091 -0.00001 0.00043 -0.00030 0.00012 2.09103 A36 2.07564 0.00002 -0.00031 0.00034 0.00003 2.07567 A37 2.10041 -0.00000 0.00005 0.00000 0.00005 2.10046 A38 2.10622 0.00000 0.00002 0.00003 0.00006 2.10628 A39 2.07655 -0.00000 -0.00007 -0.00004 -0.00011 2.07644 A40 2.08126 0.00001 0.00008 0.00000 0.00008 2.08134 A41 2.02813 0.00001 -0.00011 -0.00001 -0.00012 2.02802 A42 2.17378 -0.00003 0.00003 0.00001 0.00003 2.17382 A43 2.08630 -0.00001 -0.00003 -0.00002 -0.00006 2.08625 A44 2.11440 0.00000 -0.00000 0.00006 0.00006 2.11447 A45 2.08246 0.00001 0.00003 -0.00004 -0.00001 2.08245 A46 2.12850 -0.00000 -0.00003 0.00000 -0.00003 2.12847 A47 2.08625 -0.00000 0.00004 0.00005 0.00008 2.08633 A48 2.06844 0.00000 -0.00001 -0.00005 -0.00006 2.06838 A49 2.06388 -0.00004 -0.00011 0.00002 -0.00008 2.06379 A50 1.84769 0.00000 0.00005 -0.00004 0.00001 1.84769 A51 1.94129 -0.00000 -0.00015 0.00008 -0.00007 1.94122 A52 1.94122 -0.00001 0.00006 -0.00004 0.00002 1.94124 A53 1.91008 0.00000 0.00013 -0.00005 0.00008 1.91016 A54 1.90997 0.00001 -0.00001 0.00001 -0.00000 1.90997 A55 1.91235 0.00000 -0.00008 0.00005 -0.00003 1.91232 A56 1.88473 -0.00000 -0.00039 0.00000 -0.00039 1.88435 D1 1.17595 0.00004 0.02783 0.00011 0.02794 1.20388 D2 -1.95596 0.00005 0.03536 0.00011 0.03546 -1.92050 D3 -3.06281 0.00000 0.02677 -0.00013 0.02665 -3.03617 D4 0.08846 0.00001 0.03430 -0.00012 0.03417 0.12264 D5 -1.03255 0.00001 0.02908 -0.00001 0.02909 -1.00346 D6 2.11873 0.00002 0.03662 -0.00000 0.03661 2.15534 D7 -1.93205 -0.00004 0.03100 -0.00013 0.03086 -1.90119 D8 1.22280 -0.00003 0.02689 -0.00000 0.02689 1.24969 D9 2.30828 0.00000 0.03210 0.00020 0.03231 2.34059 D10 -0.82005 0.00001 0.02799 0.00034 0.02833 -0.79172 D11 0.25622 0.00001 0.03025 0.00011 0.03036 0.28658 D12 -2.87211 0.00002 0.02614 0.00024 0.02638 -2.84573 D13 -3.00676 0.00000 -0.01600 0.00040 -0.01560 -3.02236 D14 1.04243 0.00001 -0.01275 0.00036 -0.01239 1.03004 D15 -0.99435 0.00001 -0.01416 0.00034 -0.01383 -1.00818 D16 -3.12574 0.00004 0.00378 0.00042 0.00421 -3.12154 D17 0.02347 0.00004 0.00314 0.00057 0.00371 0.02718 D18 0.00597 0.00003 -0.00390 0.00042 -0.00348 0.00248 D19 -3.12800 0.00003 -0.00454 0.00056 -0.00398 -3.13198 D20 3.13888 -0.00000 -0.00057 0.00025 -0.00032 3.13855 D21 0.00049 0.00000 -0.00026 0.00018 -0.00007 0.00042 D22 -0.00962 -0.00000 0.00002 0.00012 0.00013 -0.00949 D23 3.13518 0.00000 0.00033 0.00005 0.00038 3.13556 D24 -3.13648 -0.00001 0.00076 -0.00040 0.00036 -3.13611 D25 0.01924 -0.00000 0.00141 -0.00042 0.00099 0.02022 D26 0.01239 -0.00001 0.00014 -0.00026 -0.00011 0.01228 D27 -3.11508 -0.00000 0.00079 -0.00028 0.00051 -3.11457 D28 0.00188 0.00001 -0.00012 0.00022 0.00011 0.00198 D29 -3.13861 0.00001 0.00017 0.00005 0.00022 -3.13840 D30 3.14022 0.00001 -0.00043 0.00029 -0.00015 3.14007 D31 -0.00027 0.00000 -0.00015 0.00011 -0.00004 -0.00031 D32 0.00381 -0.00001 0.00006 -0.00042 -0.00036 0.00345 D33 3.14000 -0.00001 -0.00022 -0.00032 -0.00054 3.13946 D34 -3.13887 -0.00000 -0.00022 -0.00025 -0.00047 -3.13933 D35 -0.00267 -0.00000 -0.00050 -0.00015 -0.00065 -0.00332 D36 -0.00102 -0.00000 0.00009 0.00028 0.00038 -0.00064 D37 3.13364 0.00000 0.00013 0.00028 0.00041 3.13405 D38 -3.13721 -0.00000 0.00038 0.00018 0.00056 -3.13665 D39 -0.00256 0.00000 0.00041 0.00018 0.00059 -0.00197 D40 3.14083 0.00001 -0.00084 0.00025 -0.00059 3.14024 D41 -0.00065 0.00001 -0.00094 0.00032 -0.00063 -0.00127 D42 -0.00631 0.00001 -0.00113 0.00035 -0.00078 -0.00708 D43 3.13540 0.00001 -0.00123 0.00042 -0.00081 3.13459 D44 -0.00747 0.00001 -0.00020 0.00006 -0.00014 -0.00761 D45 3.11995 0.00000 -0.00086 0.00008 -0.00078 3.11917 D46 3.14120 0.00001 -0.00024 0.00006 -0.00017 3.14102 D47 -0.01457 -0.00000 -0.00090 0.00008 -0.00081 -0.01538 D48 -3.14086 0.00001 -0.00480 0.00020 -0.00459 3.13774 D49 -0.00262 0.00000 -0.00737 0.00038 -0.00699 -0.00961 D50 -0.01232 0.00000 -0.00074 0.00007 -0.00067 -0.01299 D51 3.12591 -0.00001 -0.00332 0.00024 -0.00307 3.12284 D52 -3.14101 -0.00001 0.00523 -0.00026 0.00497 -3.13604 D53 0.00005 -0.00001 0.00501 0.00004 0.00505 0.00510 D54 0.01313 0.00000 0.00135 -0.00014 0.00121 0.01433 D55 -3.12900 0.00000 0.00113 0.00016 0.00128 -3.12771 D56 0.00301 -0.00001 -0.00040 0.00003 -0.00037 0.00264 D57 -3.14061 -0.00000 -0.00084 0.00006 -0.00077 -3.14138 D58 -3.13525 0.00000 0.00215 -0.00014 0.00201 -3.13324 D59 0.00432 0.00000 0.00172 -0.00011 0.00161 0.00592 D60 0.00595 0.00000 0.00097 -0.00006 0.00090 0.00685 D61 -3.14106 0.00000 0.00029 0.00006 0.00035 -3.14072 D62 -3.13365 0.00000 0.00140 -0.00010 0.00130 -3.13235 D63 0.00252 0.00000 0.00072 0.00003 0.00074 0.00327 D64 -0.00520 0.00000 -0.00038 -0.00000 -0.00039 -0.00559 D65 3.13051 -0.00000 -0.00125 0.00002 -0.00123 3.12928 D66 -3.14090 0.00000 0.00036 -0.00014 0.00022 -3.14067 D67 -0.00518 -0.00000 -0.00051 -0.00011 -0.00062 -0.00581 D68 -3.13750 -0.00002 -0.00158 -0.00021 -0.00179 -3.13929 D69 -0.00164 -0.00002 -0.00230 -0.00008 -0.00238 -0.00402 D70 -0.00452 -0.00001 -0.00080 0.00011 -0.00069 -0.00521 D71 3.13760 -0.00000 -0.00058 -0.00019 -0.00077 3.13683 D72 -3.14034 -0.00000 0.00005 0.00008 0.00014 -3.14020 D73 0.00178 0.00000 0.00027 -0.00021 0.00006 0.00184 D74 -3.13918 0.00001 0.00006 0.00083 0.00089 -3.13829 D75 -1.06595 0.00001 0.00017 0.00078 0.00096 -1.06499 D76 1.07093 0.00000 0.00001 0.00087 0.00088 1.07181 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.152107 0.001800 NO RMS Displacement 0.039663 0.001200 NO Predicted change in Energy=-3.364492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148779 -0.142113 0.073441 2 6 0 0.133070 -0.304501 1.572464 3 6 0 1.144890 -0.060031 2.459770 4 6 0 0.944625 -0.302462 3.880103 5 6 0 1.911467 -0.082027 4.805867 6 6 0 3.194921 0.410748 4.416271 7 6 0 3.426212 0.666622 3.032394 8 6 0 2.458177 0.449687 2.103365 9 1 0 2.663648 0.674991 1.067176 10 1 0 4.394034 1.046297 2.735163 11 7 0 4.173392 0.637461 5.345424 12 8 0 5.316505 1.076655 4.982868 13 8 0 3.949028 0.410855 6.582011 14 1 0 1.727006 -0.276637 5.853153 15 1 0 -0.022004 -0.678272 4.198955 16 1 0 -0.801684 -0.676798 1.978252 17 6 0 1.041329 -1.148753 -0.658561 18 6 0 2.245733 -0.794987 -1.270387 19 6 0 3.028728 -1.740031 -1.920780 20 6 0 2.621713 -3.073606 -1.978774 21 6 0 1.414805 -3.445185 -1.382856 22 6 0 0.643318 -2.482668 -0.736837 23 1 0 -0.293728 -2.788824 -0.283367 24 1 0 1.064616 -4.467162 -1.419154 25 8 0 3.457029 -3.931420 -2.638727 26 6 0 3.081798 -5.305274 -2.726876 27 1 0 3.878560 -5.796106 -3.280759 28 1 0 2.996645 -5.756618 -1.735045 29 1 0 2.138051 -5.423948 -3.265331 30 1 0 3.961813 -1.455094 -2.392208 31 1 0 2.579622 0.234513 -1.246075 32 1 0 -0.875381 -0.330835 -0.266652 33 8 0 0.486448 1.221356 -0.265203 34 1 0 0.383838 1.325369 -1.220321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507874 0.000000 3 C 2.587187 1.367793 0.000000 4 C 3.892268 2.446186 1.454725 0.000000 5 C 5.050399 3.696902 2.468257 1.356619 0.000000 6 C 5.333367 4.239546 2.872657 2.420739 1.428939 7 C 4.488988 3.730853 2.461778 2.795713 2.449517 8 C 3.131156 2.501356 1.453121 2.452216 2.808047 9 H 2.824842 2.760171 2.187739 3.438461 3.888015 10 H 5.149686 4.618695 3.443362 3.876656 3.424043 11 N 6.678252 5.607738 4.240910 3.668182 2.434151 12 O 7.231408 6.356607 5.006042 4.715018 3.601133 13 O 7.557059 6.337889 5.007773 4.103117 2.747594 14 H 5.992826 4.567900 3.449757 2.122667 1.081068 15 H 4.163712 2.657482 2.183719 1.085021 2.112382 16 H 2.194897 1.084912 2.097954 2.608976 3.963628 17 C 1.531599 2.552482 3.304546 4.617903 5.635159 18 C 2.574750 3.575713 3.958041 5.335073 6.127063 19 C 3.850242 4.759026 5.055735 6.329323 7.017479 20 C 4.349787 5.145151 5.564469 6.694647 7.448848 21 C 3.825429 4.498961 5.128147 6.147886 7.061005 22 C 2.525731 3.215219 4.042158 5.114706 6.171940 23 H 2.707066 3.130196 4.128043 5.004997 6.171705 24 H 4.666118 5.210116 5.871568 6.741013 7.661426 25 O 5.714825 6.475907 6.806491 7.872526 8.522240 26 C 6.565258 7.224060 7.626630 8.558493 9.240898 27 H 7.558410 8.230443 8.563246 9.490313 10.095230 28 H 6.550087 6.990369 7.312768 8.092496 8.727091 29 H 6.557621 7.323452 7.907892 8.871928 9.681513 30 H 4.726793 5.630431 5.781258 7.055059 7.609304 31 H 2.791410 3.770983 3.984783 5.407333 6.096936 32 H 1.095529 2.097620 3.404145 4.528664 5.793002 33 O 1.444904 2.414567 3.082365 4.440215 5.426346 34 H 1.970425 3.243302 4.005197 5.383181 6.374116 6 7 8 9 10 6 C 0.000000 7 C 1.426213 0.000000 8 C 2.427723 1.359134 0.000000 9 H 3.401251 2.107998 1.080124 0.000000 10 H 2.160537 1.081286 2.121946 2.431930 0.000000 11 N 1.368258 2.430892 3.672624 4.536975 2.651281 12 O 2.294686 2.746941 4.105443 4.746749 2.429826 13 O 2.293274 3.597017 4.720425 5.668807 3.924290 14 H 2.166080 3.425452 3.888838 4.968749 4.311039 15 H 3.403204 3.880696 3.437308 4.341899 4.961675 16 H 4.806199 4.559726 3.451278 3.829611 5.526071 17 C 5.729216 4.754619 3.491519 2.989336 5.251308 18 C 5.890062 4.695078 3.602298 2.792793 4.904075 19 C 6.694153 5.521222 4.616724 3.859209 5.595131 20 C 7.305196 6.304627 5.394831 4.830275 6.506606 21 C 7.187969 6.359807 5.330328 4.953596 6.782868 22 C 6.437162 5.645319 4.467569 4.160169 6.210978 23 H 6.670422 6.064019 4.874159 4.750585 6.767185 24 H 7.898379 7.193689 6.206897 5.931314 7.664308 25 O 8.288313 7.300997 6.532936 5.965082 7.384738 26 C 9.149330 8.303694 7.539212 7.094593 8.479285 27 H 9.911441 9.045848 8.367569 7.890225 9.125541 28 H 8.712887 8.010681 7.317211 7.023456 8.259244 29 H 9.704002 8.855266 7.963980 7.499595 9.108208 30 H 7.101047 5.849346 5.108746 4.264954 5.721337 31 H 5.698404 4.382776 3.358541 2.356313 4.449869 32 H 6.248765 5.512017 4.163989 3.913504 6.218852 33 O 5.468922 4.452425 3.176996 2.610355 4.929714 34 H 6.364738 5.270253 4.014547 3.294415 5.639629 11 12 13 14 15 11 N 0.000000 12 O 1.277124 0.000000 13 O 1.277042 2.206930 0.000000 14 H 2.660482 3.933611 2.437470 0.000000 15 H 4.543885 5.673973 4.757546 2.440639 0.000000 16 H 6.149513 7.038079 6.704241 4.644272 2.353598 17 C 7.003443 7.419925 7.956944 6.605540 4.994746 18 C 7.038234 7.213590 8.124987 7.161186 5.921989 19 C 7.730488 7.799230 8.818770 8.016859 6.919931 20 C 8.356052 8.541137 9.337573 8.364366 7.133807 21 C 8.339517 8.728845 9.204913 7.905503 6.393500 22 C 7.693538 8.198932 8.536142 7.033414 5.297220 23 H 7.961023 8.611032 8.681724 6.931907 4.961802 24 H 9.026693 9.476200 9.804770 8.419365 6.862914 25 O 9.226837 9.307373 10.203893 9.405448 8.333100 26 C 10.083139 10.254905 10.958174 10.036909 8.888750 27 H 10.765163 10.843895 11.653564 10.886784 9.866750 28 H 9.612597 9.859296 10.397989 9.445789 8.373423 29 H 10.725129 10.972383 11.588559 10.479051 9.105100 30 H 8.018385 7.914334 9.166162 8.623752 7.740651 31 H 6.793403 6.855615 7.948917 7.168491 6.103277 32 H 7.610723 8.238807 8.410065 6.650366 4.559672 33 O 6.738964 7.133908 7.715615 6.420066 4.878096 34 H 7.612027 7.929226 8.626894 7.375945 5.792050 16 17 18 19 20 16 H 0.000000 17 C 3.251495 0.000000 18 C 4.455825 1.396449 0.000000 19 C 5.568211 2.427460 1.388956 0.000000 20 C 5.755206 2.818801 2.415632 1.395510 0.000000 21 C 4.886086 2.436737 2.779683 2.408663 1.396358 22 C 3.566638 1.394227 2.387609 2.764672 2.409494 23 H 3.135857 2.147785 3.376160 3.849649 3.384568 24 H 5.421468 3.404539 3.860316 3.398030 2.163267 25 O 7.074299 4.183289 3.629987 2.345438 1.367164 26 C 7.657836 5.071302 4.812800 3.655621 2.398265 27 H 8.704550 6.043484 5.631954 4.361594 3.269072 28 H 7.349861 5.120010 5.039599 4.021008 2.720024 29 H 7.659807 5.125948 5.041694 4.021489 2.722731 30 H 6.511341 3.410074 2.153869 1.083550 2.141583 31 H 4.760253 2.150568 1.082564 2.134420 3.388551 32 H 2.272601 2.120462 3.311235 4.468114 4.762754 33 O 3.208639 2.465774 2.858518 4.239568 5.093367 34 H 3.955377 2.620906 2.822246 4.108864 4.993428 21 22 23 24 25 21 C 0.000000 22 C 1.392470 0.000000 23 H 2.135128 1.085090 0.000000 24 H 1.080920 2.140389 2.439658 0.000000 25 O 2.446286 3.692295 4.573994 2.738251 0.000000 26 C 2.836404 4.227712 4.868001 2.545897 1.426899 27 H 3.898584 5.283673 5.952822 3.626285 2.016667 28 H 2.822938 4.153712 4.662803 2.344189 2.088047 29 H 2.825297 4.156758 4.663640 2.340100 2.088055 30 H 3.386223 3.848191 4.933120 4.291054 2.539247 31 H 3.862083 3.375155 4.280597 4.942768 4.479322 32 H 4.023685 2.675426 2.525927 4.711800 6.112343 33 O 4.887494 3.737224 4.085407 5.833106 6.403833 34 H 4.883390 3.847367 4.273589 5.835787 6.252217 26 27 28 29 30 26 C 0.000000 27 H 1.087443 0.000000 28 H 1.093019 1.780046 0.000000 29 H 1.093013 1.779919 1.785953 0.000000 30 H 3.963624 4.431799 4.457188 4.454240 0.000000 31 H 5.756231 6.495810 6.025501 6.024165 2.465531 32 H 6.815938 7.845635 6.825532 6.634203 5.401888 33 O 7.442619 8.357319 7.560004 7.475870 4.875007 34 H 7.315335 8.195968 7.566125 7.267229 4.680405 31 32 33 34 31 H 0.000000 32 H 3.635373 0.000000 33 O 2.513434 2.064916 0.000000 34 H 2.451958 2.288696 0.966229 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943796 2.355461 0.122932 2 6 0 -0.283066 2.107358 -0.717865 3 6 0 -1.314760 1.243267 -0.473298 4 6 0 -2.409182 1.125379 -1.424384 5 6 0 -3.456664 0.283797 -1.237469 6 6 0 -3.531764 -0.538739 -0.071424 7 6 0 -2.479828 -0.445577 0.887134 8 6 0 -1.430981 0.399139 0.703775 9 1 0 -0.663790 0.457390 1.461860 10 1 0 -2.537262 -1.061474 1.774011 11 7 0 -4.586805 -1.387733 0.124095 12 8 0 -4.640283 -2.118285 1.170269 13 8 0 -5.525220 -1.454690 -0.739461 14 1 0 -4.250947 0.220972 -1.968136 15 1 0 -2.372567 1.739493 -2.318137 16 1 0 -0.328349 2.685026 -1.635080 17 6 0 1.927878 1.182443 0.160443 18 6 0 2.122956 0.387641 1.291949 19 6 0 3.022573 -0.670570 1.283183 20 6 0 3.758338 -0.960996 0.133509 21 6 0 3.585850 -0.170766 -1.004736 22 6 0 2.680185 0.886536 -0.975490 23 1 0 2.562588 1.492591 -1.867840 24 1 0 4.148050 -0.361222 -1.908089 25 8 0 4.617803 -2.020808 0.218674 26 6 0 5.394255 -2.354666 -0.930979 27 1 0 5.994188 -3.215324 -0.644831 28 1 0 4.754917 -2.621659 -1.776349 29 1 0 6.053275 -1.530676 -1.216304 30 1 0 3.166356 -1.281346 2.166563 31 1 0 1.569974 0.597317 2.198697 32 1 0 1.474455 3.190717 -0.347102 33 8 0 0.549263 2.768735 1.450070 34 1 0 1.346735 3.024480 1.931973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623439 0.1508452 0.1347836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1427.7673463862 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 6.12D-07 NBFU= 623 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002493 0.001762 -0.000038 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20326827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2311 15. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2580 629. Error on total polarization charges = 0.02392 SCF Done: E(RB3LYP) = -935.971373326 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011332 -0.000018207 0.000006421 2 6 0.000080429 0.000026100 -0.000038586 3 6 0.000000540 0.000015595 0.000004113 4 6 0.000001586 -0.000020187 0.000012897 5 6 0.000021308 -0.000009941 0.000006434 6 6 -0.000008841 0.000000654 0.000017278 7 6 -0.000009808 0.000011088 -0.000013821 8 6 0.000035913 0.000030050 0.000008506 9 1 -0.000004401 -0.000029712 0.000030730 10 1 -0.000002532 0.000006962 -0.000002851 11 7 -0.000060485 -0.000003064 -0.000064046 12 8 0.000087798 0.000028328 0.000046710 13 8 -0.000011842 -0.000018745 0.000033801 14 1 -0.000002861 -0.000016086 -0.000014588 15 1 -0.000001315 -0.000000227 -0.000001502 16 1 -0.000010923 -0.000013932 -0.000021101 17 6 -0.000044589 -0.000052810 0.000047181 18 6 0.000034710 0.000025766 -0.000016527 19 6 -0.000007716 0.000013520 0.000024505 20 6 -0.000012134 -0.000011733 0.000014905 21 6 0.000017217 -0.000030524 -0.000014536 22 6 -0.000036152 0.000047242 -0.000005944 23 1 0.000002288 0.000008911 0.000007735 24 1 0.000001324 -0.000005884 -0.000003935 25 8 -0.000026863 0.000007932 -0.000023038 26 6 0.000008585 -0.000000573 0.000021607 27 1 -0.000000306 -0.000004767 0.000005409 28 1 -0.000003884 0.000005365 -0.000003955 29 1 -0.000012476 0.000001431 -0.000003391 30 1 -0.000002917 -0.000000721 -0.000004391 31 1 -0.000006875 -0.000014150 0.000014283 32 1 -0.000000701 -0.000005493 -0.000016654 33 8 0.000006753 0.000018543 -0.000039586 34 1 -0.000019502 0.000009270 -0.000014063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087798 RMS 0.000023871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257440 RMS 0.000040601 Search for a local minimum. Step number 22 out of a maximum of 177 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 10 12 13 14 15 16 17 18 19 20 21 22 DE= -6.22D-06 DEPred=-3.36D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.0986D-01 3.2971D-01 Trust test= 1.85D+00 RLast= 1.10D-01 DXMaxT set to 3.10D-01 ITU= 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- -0.00039 0.00028 0.00555 0.00853 0.01337 Eigenvalues --- 0.01463 0.01500 0.01563 0.01703 0.01840 Eigenvalues --- 0.01906 0.01953 0.01965 0.02015 0.02139 Eigenvalues --- 0.02157 0.02183 0.02188 0.02196 0.02207 Eigenvalues --- 0.02215 0.02249 0.02294 0.02333 0.02393 Eigenvalues --- 0.02765 0.06105 0.06557 0.08446 0.09993 Eigenvalues --- 0.10191 0.10694 0.15240 0.15725 0.15886 Eigenvalues --- 0.15949 0.15997 0.16000 0.16001 0.16009 Eigenvalues --- 0.16019 0.16064 0.16100 0.16154 0.16603 Eigenvalues --- 0.18890 0.20636 0.21746 0.22009 0.22498 Eigenvalues --- 0.22935 0.23035 0.23601 0.24064 0.24448 Eigenvalues --- 0.25005 0.25011 0.25811 0.26709 0.29465 Eigenvalues --- 0.30318 0.32254 0.34101 0.34193 0.34350 Eigenvalues --- 0.34851 0.34924 0.35307 0.35313 0.35465 Eigenvalues --- 0.35554 0.35575 0.35799 0.35850 0.35918 Eigenvalues --- 0.36226 0.36582 0.37631 0.38284 0.39694 Eigenvalues --- 0.42107 0.42382 0.42853 0.43424 0.46356 Eigenvalues --- 0.46453 0.47091 0.47688 0.48767 0.49222 Eigenvalues --- 0.50261 0.51984 0.52168 0.55175 0.68955 Eigenvalues --- 0.80603 Use linear search instead of GDIIS. RFO step: Lambda=-4.06726695D-04 EMin=-3.90785433D-04 I= 1 Eig= -3.91D-04 Dot1= 4.80D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.80D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.52D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21073834 RMS(Int)= 0.00915421 Iteration 2 RMS(Cart)= 0.01695224 RMS(Int)= 0.00006110 Iteration 3 RMS(Cart)= 0.00012643 RMS(Int)= 0.00003476 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84947 0.00000 0.00000 0.00297 0.00297 2.85244 R2 2.89430 -0.00007 0.00000 -0.00251 -0.00251 2.89179 R3 2.07025 0.00001 0.00000 0.00036 0.00036 2.07061 R4 2.73047 0.00003 0.00000 -0.00673 -0.00673 2.72374 R5 2.58475 0.00007 0.00000 -0.00102 -0.00102 2.58373 R6 2.05019 0.00001 0.00000 0.00028 0.00028 2.05046 R7 2.74903 0.00000 0.00000 0.00131 0.00131 2.75034 R8 2.74600 0.00004 0.00000 0.00116 0.00116 2.74716 R9 2.56364 -0.00002 0.00000 -0.00095 -0.00095 2.56269 R10 2.05039 0.00000 0.00000 0.00008 0.00008 2.05047 R11 2.70030 -0.00002 0.00000 0.00106 0.00106 2.70136 R12 2.04292 -0.00001 0.00000 -0.00021 -0.00021 2.04272 R13 2.69515 0.00004 0.00000 0.00111 0.00111 2.69626 R14 2.58563 0.00002 0.00000 -0.00237 -0.00237 2.58326 R15 2.56839 0.00003 0.00000 -0.00045 -0.00045 2.56794 R16 2.04333 0.00000 0.00000 0.00001 0.00001 2.04335 R17 2.04114 -0.00004 0.00000 -0.00108 -0.00108 2.04006 R18 2.41341 0.00008 0.00000 0.00233 0.00233 2.41575 R19 2.41326 0.00004 0.00000 0.00190 0.00190 2.41516 R20 2.63891 -0.00000 0.00000 0.00197 0.00198 2.64089 R21 2.63471 -0.00003 0.00000 -0.00031 -0.00030 2.63441 R22 2.62475 -0.00002 0.00000 -0.00146 -0.00146 2.62329 R23 2.04575 -0.00002 0.00000 -0.00067 -0.00067 2.04508 R24 2.63713 0.00002 0.00000 0.00148 0.00147 2.63860 R25 2.04761 -0.00000 0.00000 -0.00001 -0.00001 2.04760 R26 2.63873 -0.00002 0.00000 -0.00107 -0.00108 2.63765 R27 2.58356 -0.00002 0.00000 -0.00026 -0.00026 2.58330 R28 2.63139 0.00001 0.00000 0.00060 0.00060 2.63198 R29 2.04264 0.00001 0.00000 0.00009 0.00009 2.04273 R30 2.05052 -0.00000 0.00000 0.00022 0.00022 2.05074 R31 2.69645 -0.00001 0.00000 -0.00016 -0.00016 2.69628 R32 2.05497 0.00000 0.00000 -0.00002 -0.00002 2.05495 R33 2.06551 -0.00001 0.00000 0.00006 0.00006 2.06557 R34 2.06549 0.00001 0.00000 -0.00004 -0.00004 2.06545 R35 1.82591 0.00002 0.00000 -0.00054 -0.00054 1.82536 A1 1.99371 -0.00009 0.00000 -0.02070 -0.02070 1.97300 A2 1.85493 0.00001 0.00000 0.00201 0.00194 1.85686 A3 1.91458 0.00008 0.00000 0.00994 0.00991 1.92449 A4 1.85793 -0.00002 0.00000 0.00173 0.00169 1.85962 A5 1.95196 0.00005 0.00000 0.00208 0.00210 1.95406 A6 1.88417 -0.00003 0.00000 0.00604 0.00600 1.89018 A7 2.23693 0.00026 0.00000 0.01084 0.01062 2.24755 A8 2.00178 -0.00015 0.00000 -0.00998 -0.01019 1.99159 A9 2.04436 -0.00010 0.00000 -0.00142 -0.00164 2.04271 A10 2.09642 -0.00013 0.00000 -0.00356 -0.00356 2.09286 A11 2.17992 0.00016 0.00000 0.00436 0.00436 2.18428 A12 2.00683 -0.00003 0.00000 -0.00079 -0.00079 2.00603 A13 2.14252 0.00003 0.00000 0.00051 0.00051 2.14302 A14 2.05701 -0.00001 0.00000 -0.00027 -0.00027 2.05674 A15 2.08365 -0.00001 0.00000 -0.00024 -0.00024 2.08341 A16 2.10610 0.00002 0.00000 0.00060 0.00059 2.10669 A17 2.10624 -0.00002 0.00000 -0.00056 -0.00056 2.10568 A18 2.07084 0.00000 0.00000 -0.00003 -0.00003 2.07081 A19 2.06245 -0.00002 0.00000 -0.00118 -0.00118 2.06127 A20 2.11099 -0.00009 0.00000 -0.00040 -0.00040 2.11059 A21 2.10973 0.00010 0.00000 0.00157 0.00157 2.11130 A22 2.11661 -0.00000 0.00000 0.00086 0.00085 2.11746 A23 2.06562 0.00001 0.00000 -0.00085 -0.00085 2.06477 A24 2.10094 -0.00000 0.00000 -0.00000 0.00000 2.10094 A25 2.13181 0.00000 0.00000 0.00006 0.00006 2.13186 A26 2.07189 -0.00001 0.00000 -0.00273 -0.00273 2.06916 A27 2.07940 0.00000 0.00000 0.00263 0.00263 2.08203 A28 2.09935 0.00012 0.00000 0.00137 0.00137 2.10072 A29 2.09731 -0.00007 0.00000 -0.00063 -0.00063 2.09668 A30 2.08653 -0.00005 0.00000 -0.00074 -0.00074 2.08578 A31 2.14779 0.00003 0.00000 -0.00235 -0.00245 2.14534 A32 2.08207 -0.00006 0.00000 0.00169 0.00159 2.08366 A33 2.05329 0.00003 0.00000 0.00085 0.00080 2.05409 A34 2.11647 -0.00003 0.00000 -0.00122 -0.00121 2.11527 A35 2.09103 0.00000 0.00000 0.00097 0.00094 2.09198 A36 2.07567 0.00002 0.00000 0.00020 0.00017 2.07584 A37 2.10046 0.00000 0.00000 0.00039 0.00040 2.10086 A38 2.10628 -0.00000 0.00000 0.00038 0.00038 2.10666 A39 2.07644 -0.00000 0.00000 -0.00078 -0.00079 2.07566 A40 2.08134 0.00002 0.00000 0.00056 0.00055 2.08189 A41 2.02802 0.00001 0.00000 -0.00082 -0.00082 2.02719 A42 2.17382 -0.00003 0.00000 0.00024 0.00024 2.17406 A43 2.08625 -0.00002 0.00000 -0.00041 -0.00041 2.08584 A44 2.11447 0.00000 0.00000 0.00039 0.00038 2.11485 A45 2.08245 0.00002 0.00000 0.00000 -0.00000 2.08245 A46 2.12847 -0.00000 0.00000 -0.00024 -0.00022 2.12825 A47 2.08633 -0.00001 0.00000 -0.00001 -0.00002 2.08631 A48 2.06838 0.00001 0.00000 0.00025 0.00024 2.06863 A49 2.06379 -0.00003 0.00000 -0.00043 -0.00043 2.06336 A50 1.84769 0.00001 0.00000 0.00010 0.00010 1.84780 A51 1.94122 -0.00001 0.00000 -0.00072 -0.00072 1.94050 A52 1.94124 -0.00000 0.00000 0.00059 0.00059 1.94183 A53 1.91016 -0.00000 0.00000 0.00060 0.00060 1.91077 A54 1.90997 0.00000 0.00000 -0.00020 -0.00020 1.90977 A55 1.91232 0.00000 0.00000 -0.00035 -0.00035 1.91197 A56 1.88435 0.00000 0.00000 -0.00198 -0.00198 1.88237 D1 1.20388 0.00007 0.00000 0.15113 0.15114 1.35502 D2 -1.92050 0.00008 0.00000 0.19182 0.19177 -1.72873 D3 -3.03617 -0.00000 0.00000 0.14302 0.14305 -2.89311 D4 0.12264 0.00001 0.00000 0.18372 0.18368 0.30632 D5 -1.00346 0.00001 0.00000 0.15624 0.15630 -0.84716 D6 2.15534 0.00002 0.00000 0.19694 0.19693 2.35227 D7 -1.90119 -0.00004 0.00000 0.17406 0.17405 -1.72714 D8 1.24969 -0.00003 0.00000 0.14964 0.14964 1.39932 D9 2.34059 0.00002 0.00000 0.18205 0.18204 2.52263 D10 -0.79172 0.00002 0.00000 0.15763 0.15762 -0.63410 D11 0.28658 0.00004 0.00000 0.17258 0.17259 0.45917 D12 -2.84573 0.00004 0.00000 0.14815 0.14817 -2.69756 D13 -3.02236 -0.00001 0.00000 -0.07359 -0.07363 -3.09599 D14 1.03004 0.00001 0.00000 -0.05565 -0.05564 0.97440 D15 -1.00818 0.00003 0.00000 -0.06263 -0.06261 -1.07079 D16 -3.12154 0.00006 0.00000 0.02398 0.02402 -3.09752 D17 0.02718 0.00006 0.00000 0.02178 0.02182 0.04900 D18 0.00248 0.00004 0.00000 -0.01764 -0.01768 -0.01520 D19 -3.13198 0.00004 0.00000 -0.01984 -0.01988 3.13132 D20 3.13855 0.00000 0.00000 0.00261 0.00261 3.14116 D21 0.00042 0.00001 0.00000 0.00389 0.00390 0.00431 D22 -0.00949 0.00000 0.00000 0.00462 0.00462 -0.00487 D23 3.13556 0.00001 0.00000 0.00590 0.00590 3.14147 D24 -3.13611 -0.00002 0.00000 -0.00381 -0.00380 -3.13992 D25 0.02022 -0.00001 0.00000 -0.00083 -0.00083 0.01940 D26 0.01228 -0.00002 0.00000 -0.00590 -0.00590 0.00638 D27 -3.11457 -0.00001 0.00000 -0.00292 -0.00292 -3.11749 D28 0.00198 0.00002 0.00000 0.00088 0.00088 0.00287 D29 -3.13840 0.00001 0.00000 0.00166 0.00166 -3.13674 D30 3.14007 0.00001 0.00000 -0.00042 -0.00042 3.13965 D31 -0.00031 0.00000 0.00000 0.00035 0.00035 0.00004 D32 0.00345 -0.00002 0.00000 -0.00535 -0.00535 -0.00191 D33 3.13946 -0.00001 0.00000 -0.00588 -0.00588 3.13358 D34 -3.13933 -0.00001 0.00000 -0.00611 -0.00611 3.13774 D35 -0.00332 -0.00001 0.00000 -0.00664 -0.00664 -0.00996 D36 -0.00064 -0.00000 0.00000 0.00409 0.00409 0.00345 D37 3.13405 0.00000 0.00000 0.00485 0.00485 3.13890 D38 -3.13665 -0.00000 0.00000 0.00462 0.00462 -3.13203 D39 -0.00197 0.00000 0.00000 0.00538 0.00538 0.00341 D40 3.14024 0.00001 0.00000 -0.00472 -0.00472 3.13552 D41 -0.00127 0.00001 0.00000 -0.00542 -0.00542 -0.00669 D42 -0.00708 0.00001 0.00000 -0.00527 -0.00527 -0.01235 D43 3.13459 0.00001 0.00000 -0.00597 -0.00597 3.12862 D44 -0.00761 0.00002 0.00000 0.00168 0.00168 -0.00594 D45 3.11917 0.00001 0.00000 -0.00136 -0.00136 3.11781 D46 3.14102 0.00002 0.00000 0.00091 0.00091 -3.14126 D47 -0.01538 0.00001 0.00000 -0.00213 -0.00213 -0.01751 D48 3.13774 0.00001 0.00000 -0.02785 -0.02783 3.10991 D49 -0.00961 0.00001 0.00000 -0.03757 -0.03755 -0.04716 D50 -0.01299 0.00000 0.00000 -0.00380 -0.00379 -0.01679 D51 3.12284 0.00000 0.00000 -0.01351 -0.01352 3.10932 D52 -3.13604 -0.00000 0.00000 0.02838 0.02841 -3.10763 D53 0.00510 -0.00001 0.00000 0.02807 0.02810 0.03319 D54 0.01433 0.00000 0.00000 0.00529 0.00528 0.01961 D55 -3.12771 -0.00000 0.00000 0.00498 0.00497 -3.12274 D56 0.00264 -0.00000 0.00000 -0.00049 -0.00048 0.00216 D57 -3.14138 -0.00000 0.00000 -0.00364 -0.00364 3.13816 D58 -3.13324 -0.00000 0.00000 0.00915 0.00915 -3.12408 D59 0.00592 -0.00000 0.00000 0.00599 0.00599 0.01192 D60 0.00685 -0.00000 0.00000 0.00342 0.00342 0.01027 D61 -3.14072 -0.00000 0.00000 -0.00012 -0.00013 -3.14084 D62 -3.13235 0.00000 0.00000 0.00652 0.00652 -3.12583 D63 0.00327 0.00000 0.00000 0.00298 0.00298 0.00625 D64 -0.00559 0.00000 0.00000 -0.00198 -0.00198 -0.00757 D65 3.12928 0.00000 0.00000 -0.00534 -0.00534 3.12394 D66 -3.14067 0.00000 0.00000 0.00188 0.00188 -3.13879 D67 -0.00581 -0.00000 0.00000 -0.00147 -0.00147 -0.00728 D68 -3.13929 -0.00002 0.00000 -0.01395 -0.01395 3.12995 D69 -0.00402 -0.00002 0.00000 -0.01770 -0.01770 -0.02173 D70 -0.00521 -0.00000 0.00000 -0.00245 -0.00244 -0.00765 D71 3.13683 -0.00000 0.00000 -0.00214 -0.00213 3.13470 D72 -3.14020 -0.00000 0.00000 0.00085 0.00085 -3.13936 D73 0.00184 0.00000 0.00000 0.00115 0.00116 0.00300 D74 -3.13829 0.00001 0.00000 0.00597 0.00597 -3.13232 D75 -1.06499 0.00001 0.00000 0.00637 0.00637 -1.05862 D76 1.07181 -0.00000 0.00000 0.00583 0.00583 1.07764 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.828787 0.001800 NO RMS Displacement 0.216569 0.001200 NO Predicted change in Energy=-1.183362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212113 -0.196995 0.099207 2 6 0 0.235669 -0.407151 1.593765 3 6 0 1.210999 -0.069845 2.490613 4 6 0 1.055684 -0.415265 3.895890 5 6 0 1.985800 -0.109823 4.834315 6 6 0 3.183832 0.582958 4.476210 7 6 0 3.370622 0.939112 3.107261 8 6 0 2.439523 0.635914 2.165067 9 1 0 2.604187 0.940516 1.142551 10 1 0 4.274520 1.465472 2.833200 11 7 0 4.120143 0.901355 5.419951 12 8 0 5.190772 1.515230 5.086618 13 8 0 3.929884 0.587032 6.644044 14 1 0 1.836884 -0.387122 5.868434 15 1 0 0.154980 -0.943238 4.191421 16 1 0 -0.625086 -0.943448 1.979564 17 6 0 1.066961 -1.212587 -0.662064 18 6 0 2.359454 -0.931102 -1.112868 19 6 0 3.117727 -1.891922 -1.767775 20 6 0 2.598318 -3.168296 -1.992947 21 6 0 1.303630 -3.464077 -1.563395 22 6 0 0.557048 -2.485969 -0.910885 23 1 0 -0.450073 -2.731163 -0.589541 24 1 0 0.865364 -4.436991 -1.736171 25 8 0 3.418931 -4.046397 -2.644322 26 6 0 2.937911 -5.367994 -2.884725 27 1 0 3.743140 -5.888879 -3.397365 28 1 0 2.709977 -5.881955 -1.947359 29 1 0 2.049316 -5.356675 -3.521038 30 1 0 4.117893 -1.664029 -2.116771 31 1 0 2.778688 0.055616 -0.965175 32 1 0 -0.823529 -0.359510 -0.219592 33 8 0 0.576079 1.160652 -0.219835 34 1 0 0.509642 1.267778 -1.177515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509445 0.000000 3 C 2.594757 1.367253 0.000000 4 C 3.895389 2.443823 1.455418 0.000000 5 C 5.057155 3.694933 2.468777 1.356117 0.000000 6 C 5.347672 4.240339 2.874164 2.421206 1.429499 7 C 4.507251 3.732429 2.462158 2.795570 2.449636 8 C 3.150059 2.504265 1.453736 2.452700 2.808358 9 H 2.846844 2.762188 2.186109 3.437569 3.887768 10 H 5.171235 4.621173 3.443795 3.876517 3.424070 11 N 6.692488 5.607230 4.241152 3.667037 2.433284 12 O 7.252105 6.359923 5.009021 4.716312 3.602263 13 O 7.567788 6.335688 5.007476 4.100973 2.745940 14 H 5.996666 4.564766 3.449938 2.121791 1.080959 15 H 4.160091 2.653623 2.184202 1.085063 2.111823 16 H 2.189482 1.085059 2.096559 2.603127 3.957431 17 C 1.530270 2.535456 3.356483 4.627180 5.680716 18 C 2.572764 3.480065 3.878890 5.201304 6.015240 19 C 3.847206 4.670199 5.008936 6.205614 6.931431 20 C 4.347381 5.105932 5.623821 6.681116 7.506061 21 C 3.824850 4.522499 5.288135 6.257837 7.255830 22 C 2.525602 3.270785 4.223208 5.257522 6.379241 23 H 2.708296 3.261609 4.396489 5.267806 6.497931 24 H 4.666146 5.265416 6.087457 6.923194 7.946764 25 O 5.712138 6.429514 6.859700 7.845026 8.572076 26 C 6.563007 7.208949 7.742536 8.605175 9.388208 27 H 7.555905 8.201407 8.656857 9.506547 10.210107 28 H 6.538083 6.973897 7.464794 8.170982 8.934933 29 H 6.565348 7.344952 8.049428 8.967478 9.866379 30 H 4.724179 5.515386 5.676217 6.862116 7.434983 31 H 2.789988 3.637207 3.796822 5.178844 5.855777 32 H 1.095718 2.100579 3.401238 4.524571 5.787629 33 O 1.441341 2.421369 3.043644 4.433139 5.398690 34 H 1.965732 3.249683 3.966901 5.373103 6.341840 6 7 8 9 10 6 C 0.000000 7 C 1.426800 0.000000 8 C 2.428618 1.358898 0.000000 9 H 3.402517 2.108912 1.079554 0.000000 10 H 2.160535 1.081293 2.121740 2.433903 0.000000 11 N 1.367005 2.431408 3.672766 4.538260 2.652044 12 O 2.295547 2.750038 4.108288 4.751461 2.433082 13 O 2.292622 3.597995 4.720678 5.669996 3.925935 14 H 2.166475 3.425686 3.889049 4.968435 4.311243 15 H 3.403576 3.880593 3.437873 4.340824 4.961578 16 H 4.803229 4.558663 3.452625 3.831203 5.526095 17 C 5.840119 4.913702 3.646032 3.202429 5.447688 18 C 5.848912 4.725426 3.634117 2.941048 4.998249 19 C 6.716900 5.643109 4.724104 4.093461 5.811990 20 C 7.500982 6.593890 5.637935 5.168532 6.897330 21 C 7.509359 6.743557 5.656996 5.330481 7.242699 22 C 6.733431 5.982714 4.769836 4.488671 6.591786 23 H 7.060488 6.460261 5.222531 5.080341 7.186701 24 H 8.316782 7.657522 6.590296 6.342565 8.206130 25 O 8.496362 7.611724 6.783324 6.314547 7.817670 26 C 9.468773 8.710380 7.861024 7.491837 9.009853 27 H 10.207384 9.437711 8.672542 8.279413 9.653434 28 H 9.125890 8.515432 7.711537 7.490316 8.904280 29 H 10.026084 9.236728 8.270138 7.855670 9.584861 30 H 7.027718 5.884324 5.142061 4.438258 5.858372 31 H 5.481870 4.209000 3.201592 2.292597 4.318895 32 H 6.244818 5.508654 4.162328 3.910849 6.216124 33 O 5.402494 4.350645 3.071731 2.453116 4.805455 34 H 6.291652 5.162609 3.911080 3.142758 5.504473 11 12 13 14 15 11 N 0.000000 12 O 1.278358 0.000000 13 O 1.278046 2.208385 0.000000 14 H 2.659809 3.934304 2.435405 0.000000 15 H 4.542503 5.674914 4.754681 2.439352 0.000000 16 H 6.144653 7.037263 6.696827 4.636173 2.345381 17 C 7.126119 7.582489 8.050725 6.627335 4.945763 18 C 7.009682 7.241169 8.058577 7.021935 5.744157 19 C 7.776287 7.930252 8.807015 7.887754 6.722342 20 C 8.592384 8.875611 9.511739 8.373531 7.011932 21 C 8.703841 9.172024 9.522119 8.061271 6.386856 22 C 8.015553 8.570357 8.825888 7.211262 5.345577 23 H 8.378308 9.059236 9.084007 7.240866 5.140074 24 H 9.502716 10.034368 10.240122 8.670370 6.917175 25 O 9.487067 9.687029 10.392472 9.400009 8.185985 26 C 10.472347 10.770165 11.280238 10.131097 8.797443 27 H 11.135280 11.353168 11.949987 10.943408 9.742891 28 H 10.113313 10.504737 10.823500 9.593857 8.282726 29 H 11.108220 11.453539 11.924474 10.625619 9.085646 30 H 7.961367 7.946544 9.047348 8.402201 7.484484 31 H 6.579103 6.676287 7.714134 6.912396 5.871289 32 H 7.604875 8.236645 8.402403 6.643991 4.555793 33 O 6.665944 7.041275 7.660932 6.407203 4.905390 34 H 7.529711 7.823911 8.563776 7.358374 5.817203 16 17 18 19 20 16 H 0.000000 17 C 3.148596 0.000000 18 C 4.297763 1.397497 0.000000 19 C 5.380595 2.426878 1.388184 0.000000 20 C 5.578632 2.817997 2.415913 1.396288 0.000000 21 C 4.756687 2.436723 2.780954 2.409230 1.395786 22 C 3.483031 1.394067 2.388949 2.764820 2.408986 23 H 3.134781 2.147725 3.377504 3.849903 3.384276 24 H 5.313471 3.404575 3.861615 3.398752 2.163019 25 O 6.882055 4.182295 3.629449 2.345383 1.367024 26 C 7.478828 5.070314 4.812494 3.655542 2.397762 27 H 8.511759 6.042476 5.631435 4.361464 3.268727 28 H 7.136681 5.114145 5.032910 4.014832 2.716337 29 H 7.542256 5.129544 5.047888 4.027400 2.724971 30 H 6.308331 3.410009 2.153395 1.083543 2.141789 31 H 4.610346 2.151796 1.082212 2.133546 3.388578 32 H 2.283999 2.120725 3.355003 4.503183 4.768974 33 O 3.272214 2.463492 2.890220 4.263133 5.096388 34 H 4.017994 2.593936 2.874206 4.139350 4.970539 21 22 23 24 25 21 C 0.000000 22 C 1.392785 0.000000 23 H 2.135657 1.085207 0.000000 24 H 1.080967 2.140711 2.440284 0.000000 25 O 2.445812 3.691898 4.573965 2.738248 0.000000 26 C 2.835787 4.227366 4.868181 2.545858 1.426812 27 H 3.897989 5.283329 5.952989 3.626174 2.016662 28 H 2.823362 4.152361 4.664448 2.352683 2.087498 29 H 2.823180 4.157009 4.661967 2.330946 2.088374 30 H 3.386218 3.848293 4.933307 4.291051 2.538215 31 H 3.862888 3.376134 4.281604 4.943558 4.478388 32 H 3.996117 2.627871 2.429212 4.666715 6.121349 33 O 4.870585 3.711570 4.041768 5.806597 6.408845 34 H 4.813499 3.763503 4.154310 5.743085 6.233453 26 27 28 29 30 26 C 0.000000 27 H 1.087435 0.000000 28 H 1.093053 1.780447 0.000000 29 H 1.092989 1.779768 1.785738 0.000000 30 H 3.962508 4.430544 4.449924 4.459441 0.000000 31 H 5.755482 6.494824 6.018651 6.029703 2.465121 32 H 6.807076 7.843891 6.779989 6.642624 5.451487 33 O 7.436606 8.356007 7.558847 7.452780 4.911378 34 H 7.269424 8.160942 7.520160 7.193474 4.743118 31 32 33 34 31 H 0.000000 32 H 3.701917 0.000000 33 O 2.574514 2.066348 0.000000 34 H 2.581278 2.311499 0.965941 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936246 2.267776 0.171235 2 6 0 -0.241855 1.971027 -0.724556 3 6 0 -1.319175 1.164439 -0.483354 4 6 0 -2.327616 0.972562 -1.515087 5 6 0 -3.418098 0.185900 -1.338831 6 6 0 -3.630448 -0.501242 -0.103433 7 6 0 -2.663019 -0.336346 0.932254 8 6 0 -1.570282 0.452669 0.759093 9 1 0 -0.870495 0.571673 1.572464 10 1 0 -2.821737 -0.852621 1.868985 11 7 0 -4.732814 -1.287963 0.082479 12 8 0 -4.908595 -1.902871 1.189361 13 8 0 -5.596539 -1.413094 -0.851182 14 1 0 -4.143665 0.064361 -2.130824 15 1 0 -2.186936 1.482719 -2.462351 16 1 0 -0.180124 2.431476 -1.705132 17 6 0 1.966971 1.137058 0.199630 18 6 0 2.024303 0.187181 1.223077 19 6 0 2.950924 -0.846059 1.194023 20 6 0 3.852990 -0.955720 0.133896 21 6 0 3.821261 -0.008013 -0.890343 22 6 0 2.886403 1.023277 -0.842063 23 1 0 2.880175 1.755001 -1.643447 24 1 0 4.516019 -0.054298 -1.717180 25 8 0 4.726427 -2.005702 0.192206 26 6 0 5.658369 -2.168225 -0.875907 27 1 0 6.238025 -3.055477 -0.632397 28 1 0 5.144603 -2.318701 -1.828884 29 1 0 6.327030 -1.307071 -0.952910 30 1 0 2.990419 -1.576406 1.993460 31 1 0 1.346938 0.259573 2.063980 32 1 0 1.440947 3.139375 -0.260261 33 8 0 0.482249 2.616594 1.493989 34 1 0 1.258316 2.839025 2.024354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6047590 0.1427559 0.1305241 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1422.7871778996 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.24D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.51D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999936 -0.007299 0.008602 0.000472 Ang= -1.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20373708. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2313 2233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 282. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2062 1380. Error on total polarization charges = 0.02408 SCF Done: E(RB3LYP) = -935.971448425 A.U. after 17 cycles NFock= 17 Conv=0.19D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025590 -0.000322123 0.000235253 2 6 0.000667790 0.000135653 -0.000554064 3 6 -0.000186255 0.000154993 0.000021983 4 6 -0.000075546 -0.000143744 0.000011526 5 6 -0.000104388 0.000144673 0.000058992 6 6 0.000013846 0.000010057 0.000051997 7 6 0.000044859 -0.000023846 0.000079867 8 6 0.000355186 0.000046243 0.000212679 9 1 0.000036681 0.000118374 -0.000058617 10 1 -0.000011852 0.000066237 -0.000072237 11 7 -0.000125742 -0.000097767 -0.000126934 12 8 -0.000096472 -0.000087348 0.000124003 13 8 0.000186618 -0.000038380 0.000071491 14 1 0.000034553 0.000064133 0.000071951 15 1 -0.000001030 0.000022659 0.000005351 16 1 -0.000126758 -0.000013371 -0.000121640 17 6 -0.000553426 -0.000381785 0.000095661 18 6 0.000325392 0.000064893 -0.000184539 19 6 -0.000159100 0.000318036 -0.000021439 20 6 -0.000031412 -0.000222873 -0.000027164 21 6 0.000095352 -0.000190714 -0.000117659 22 6 -0.000072747 0.000251150 0.000152856 23 1 0.000023809 0.000027146 -0.000009393 24 1 0.000030953 0.000007045 0.000039398 25 8 -0.000070376 0.000159510 0.000116584 26 6 -0.000032492 -0.000095075 -0.000027141 27 1 -0.000002935 -0.000006748 0.000022485 28 1 0.000021517 0.000001981 -0.000026732 29 1 0.000012064 0.000025987 -0.000061566 30 1 0.000003260 0.000029369 0.000012805 31 1 0.000089675 -0.000021536 0.000249698 32 1 -0.000092008 0.000020305 -0.000053604 33 8 -0.000092644 0.000017531 -0.000126415 34 1 -0.000080781 -0.000040667 -0.000045439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667790 RMS 0.000157865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480375 RMS 0.000198785 Search for a local minimum. Step number 23 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 ITU= 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02081 0.00001 0.00348 0.00661 0.01094 Eigenvalues --- 0.01337 0.01465 0.01505 0.01565 0.01713 Eigenvalues --- 0.01861 0.01930 0.01963 0.01986 0.02100 Eigenvalues --- 0.02158 0.02172 0.02184 0.02194 0.02196 Eigenvalues --- 0.02214 0.02246 0.02292 0.02329 0.02375 Eigenvalues --- 0.02765 0.06137 0.06530 0.08174 0.09339 Eigenvalues --- 0.10070 0.10613 0.11103 0.15241 0.15838 Eigenvalues --- 0.15930 0.15949 0.15999 0.16000 0.16001 Eigenvalues --- 0.16017 0.16056 0.16082 0.16147 0.16423 Eigenvalues --- 0.16714 0.20333 0.21711 0.21952 0.22252 Eigenvalues --- 0.22683 0.22981 0.23189 0.23795 0.24371 Eigenvalues --- 0.24990 0.25008 0.25572 0.26111 0.28476 Eigenvalues --- 0.30309 0.31211 0.34095 0.34184 0.34309 Eigenvalues --- 0.34815 0.34920 0.35307 0.35313 0.35465 Eigenvalues --- 0.35549 0.35555 0.35783 0.35840 0.35911 Eigenvalues --- 0.36226 0.36573 0.37526 0.38274 0.38992 Eigenvalues --- 0.42043 0.42378 0.42811 0.43420 0.46206 Eigenvalues --- 0.46452 0.47005 0.47555 0.48739 0.49161 Eigenvalues --- 0.50234 0.51246 0.52092 0.55151 0.68895 Eigenvalues --- 0.80458 RFO step: Lambda=-2.09091135D-02 EMin=-2.08123662D-02 I= 1 Eig= -2.08D-02 Dot1= -8.53D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.53D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.16D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19600718 RMS(Int)= 0.00850338 Iteration 2 RMS(Cart)= 0.02415847 RMS(Int)= 0.00030443 Iteration 3 RMS(Cart)= 0.00025669 RMS(Int)= 0.00029442 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85244 -0.00028 0.00000 -0.03417 -0.03417 2.81827 R2 2.89179 -0.00027 0.00000 -0.03247 -0.03247 2.85932 R3 2.07061 0.00010 0.00000 0.00602 0.00602 2.07663 R4 2.72374 -0.00004 0.00000 0.00904 0.00904 2.73278 R5 2.58373 0.00042 0.00000 0.01201 0.01201 2.59574 R6 2.05046 0.00007 0.00000 0.00762 0.00762 2.05808 R7 2.75034 0.00018 0.00000 0.01478 0.01487 2.76521 R8 2.74716 0.00039 0.00000 0.02262 0.02272 2.76988 R9 2.56269 0.00005 0.00000 0.00311 0.00309 2.56578 R10 2.05047 -0.00001 0.00000 -0.00119 -0.00119 2.04928 R11 2.70136 -0.00009 0.00000 -0.00766 -0.00778 2.69358 R12 2.04272 0.00005 0.00000 0.00540 0.00540 2.04811 R13 2.69626 0.00011 0.00000 0.00206 0.00198 2.69824 R14 2.58326 -0.00003 0.00000 -0.00024 -0.00024 2.58303 R15 2.56794 0.00011 0.00000 0.00554 0.00557 2.57351 R16 2.04335 0.00004 0.00000 0.00355 0.00355 2.04690 R17 2.04006 0.00010 0.00000 0.01621 0.01621 2.05627 R18 2.41575 -0.00015 0.00000 -0.00928 -0.00928 2.40646 R19 2.41516 0.00005 0.00000 -0.00444 -0.00444 2.41072 R20 2.64089 0.00015 0.00000 0.01132 0.01122 2.65211 R21 2.63441 -0.00014 0.00000 -0.00877 -0.00881 2.62560 R22 2.62329 -0.00028 0.00000 -0.01730 -0.01737 2.60592 R23 2.04508 0.00005 0.00000 0.00425 0.00425 2.04933 R24 2.63860 0.00019 0.00000 0.01194 0.01197 2.65057 R25 2.04760 0.00000 0.00000 0.00053 0.00053 2.04813 R26 2.63765 0.00001 0.00000 0.00225 0.00236 2.64001 R27 2.58330 -0.00011 0.00000 -0.00765 -0.00765 2.57565 R28 2.63198 0.00022 0.00000 0.01399 0.01405 2.64604 R29 2.04273 -0.00002 0.00000 -0.00207 -0.00207 2.04067 R30 2.05074 -0.00003 0.00000 -0.00143 -0.00143 2.04932 R31 2.69628 0.00008 0.00000 0.00855 0.00855 2.70483 R32 2.05495 -0.00001 0.00000 -0.00129 -0.00129 2.05367 R33 2.06557 -0.00003 0.00000 -0.00267 -0.00267 2.06290 R34 2.06545 0.00003 0.00000 0.00073 0.00073 2.06618 R35 1.82536 0.00004 0.00000 0.00180 0.00180 1.82716 A1 1.97300 0.00011 0.00000 0.02061 0.02053 1.99354 A2 1.85686 -0.00004 0.00000 0.00072 0.00053 1.85739 A3 1.92449 0.00013 0.00000 0.01168 0.01180 1.93629 A4 1.85962 -0.00004 0.00000 0.01398 0.01363 1.87325 A5 1.95406 -0.00007 0.00000 -0.01994 -0.02008 1.93399 A6 1.89018 -0.00011 0.00000 -0.02840 -0.02839 1.86179 A7 2.24755 0.00148 0.00000 0.14070 0.14035 2.38790 A8 1.99159 -0.00090 0.00000 -0.09188 -0.09223 1.89936 A9 2.04271 -0.00058 0.00000 -0.04648 -0.04683 1.99589 A10 2.09286 -0.00073 0.00000 -0.05955 -0.05943 2.03343 A11 2.18428 0.00091 0.00000 0.07221 0.07225 2.25653 A12 2.00603 -0.00018 0.00000 -0.01253 -0.01311 1.99292 A13 2.14302 0.00014 0.00000 0.01002 0.00941 2.15244 A14 2.05674 -0.00006 0.00000 -0.00268 -0.00238 2.05436 A15 2.08341 -0.00008 0.00000 -0.00735 -0.00704 2.07637 A16 2.10669 0.00001 0.00000 -0.00368 -0.00482 2.10188 A17 2.10568 0.00008 0.00000 0.01177 0.01180 2.11748 A18 2.07081 -0.00009 0.00000 -0.00817 -0.00809 2.06272 A19 2.06127 0.00001 0.00000 0.00479 0.00373 2.06500 A20 2.11059 -0.00009 0.00000 -0.01258 -0.01222 2.09837 A21 2.11130 0.00007 0.00000 0.00794 0.00830 2.11960 A22 2.11746 0.00005 0.00000 0.00339 0.00261 2.12007 A23 2.06477 0.00006 0.00000 0.01455 0.01490 2.07967 A24 2.10094 -0.00010 0.00000 -0.01787 -0.01752 2.08341 A25 2.13186 -0.00002 0.00000 -0.00212 -0.00278 2.12908 A26 2.06916 0.00007 0.00000 0.00942 0.00965 2.07881 A27 2.08203 -0.00005 0.00000 -0.00697 -0.00675 2.07528 A28 2.10072 -0.00000 0.00000 0.00392 0.00376 2.10448 A29 2.09668 0.00021 0.00000 0.01068 0.01052 2.10720 A30 2.08578 -0.00021 0.00000 -0.01459 -0.01475 2.07103 A31 2.14534 -0.00041 0.00000 -0.05380 -0.05364 2.09170 A32 2.08366 0.00027 0.00000 0.03965 0.03981 2.12348 A33 2.05409 0.00014 0.00000 0.01429 0.01391 2.06800 A34 2.11527 -0.00006 0.00000 -0.00845 -0.00885 2.10641 A35 2.09198 -0.00001 0.00000 -0.00498 -0.00484 2.08714 A36 2.07584 0.00007 0.00000 0.01365 0.01379 2.08964 A37 2.10086 0.00003 0.00000 0.00404 0.00374 2.10460 A38 2.10666 -0.00005 0.00000 -0.00718 -0.00713 2.09953 A39 2.07566 0.00002 0.00000 0.00324 0.00330 2.07896 A40 2.08189 0.00003 0.00000 0.00257 0.00250 2.08439 A41 2.02719 -0.00012 0.00000 -0.01440 -0.01437 2.01283 A42 2.17406 0.00009 0.00000 0.01185 0.01188 2.18594 A43 2.08584 -0.00007 0.00000 -0.00416 -0.00420 2.08163 A44 2.11485 0.00003 0.00000 0.00246 0.00248 2.11733 A45 2.08245 0.00004 0.00000 0.00166 0.00168 2.08414 A46 2.12825 -0.00007 0.00000 -0.00730 -0.00780 2.12044 A47 2.08631 0.00002 0.00000 0.00425 0.00403 2.09035 A48 2.06863 0.00005 0.00000 0.00308 0.00285 2.07148 A49 2.06336 0.00018 0.00000 0.02165 0.02165 2.08501 A50 1.84780 -0.00001 0.00000 -0.00486 -0.00488 1.84292 A51 1.94050 0.00003 0.00000 0.00496 0.00496 1.94546 A52 1.94183 -0.00004 0.00000 -0.00592 -0.00594 1.93590 A53 1.91077 -0.00002 0.00000 -0.00147 -0.00148 1.90929 A54 1.90977 -0.00001 0.00000 -0.00442 -0.00446 1.90531 A55 1.91197 0.00004 0.00000 0.01097 0.01096 1.92293 A56 1.88237 -0.00013 0.00000 -0.02582 -0.02582 1.85654 D1 1.35502 0.00006 0.00000 -0.04430 -0.04441 1.31061 D2 -1.72873 0.00002 0.00000 -0.09213 -0.09188 -1.82061 D3 -2.89311 0.00005 0.00000 -0.01571 -0.01588 -2.90899 D4 0.30632 0.00001 0.00000 -0.06354 -0.06335 0.24297 D5 -0.84716 -0.00003 0.00000 -0.04291 -0.04316 -0.89033 D6 2.35227 -0.00007 0.00000 -0.09074 -0.09064 2.26163 D7 -1.72714 -0.00001 0.00000 0.12597 0.12622 -1.60092 D8 1.39932 0.00003 0.00000 0.13687 0.13695 1.53628 D9 2.52263 0.00000 0.00000 0.10517 0.10511 2.62774 D10 -0.63410 0.00005 0.00000 0.11607 0.11585 -0.51825 D11 0.45917 0.00019 0.00000 0.14201 0.14206 0.60123 D12 -2.69756 0.00024 0.00000 0.15290 0.15279 -2.54476 D13 -3.09599 0.00012 0.00000 0.05112 0.05113 -3.04486 D14 0.97440 -0.00008 0.00000 0.03000 0.03027 1.00467 D15 -1.07079 0.00008 0.00000 0.04213 0.04187 -1.02892 D16 -3.09752 0.00001 0.00000 -0.04795 -0.04800 3.13767 D17 0.04900 -0.00003 0.00000 -0.08063 -0.08110 -0.03210 D18 -0.01520 0.00004 0.00000 0.00003 0.00050 -0.01470 D19 3.13132 0.00000 0.00000 -0.03264 -0.03259 3.09872 D20 3.14116 -0.00008 0.00000 -0.06936 -0.06814 3.07303 D21 0.00431 -0.00006 0.00000 -0.06755 -0.06638 -0.06207 D22 -0.00487 -0.00004 0.00000 -0.03964 -0.03979 -0.04466 D23 3.14147 -0.00003 0.00000 -0.03784 -0.03804 3.10343 D24 -3.13992 0.00010 0.00000 0.09895 0.09998 -3.03994 D25 0.01940 0.00009 0.00000 0.07738 0.07799 0.09739 D26 0.00638 0.00007 0.00000 0.06785 0.06763 0.07401 D27 -3.11749 0.00005 0.00000 0.04628 0.04565 -3.07184 D28 0.00287 -0.00005 0.00000 -0.04157 -0.04111 -0.03824 D29 -3.13674 0.00002 0.00000 0.00800 0.00838 -3.12836 D30 3.13965 -0.00006 0.00000 -0.04339 -0.04287 3.09678 D31 0.00004 0.00001 0.00000 0.00618 0.00662 0.00666 D32 -0.00191 0.00011 0.00000 0.09635 0.09629 0.09438 D33 3.13358 0.00015 0.00000 0.12464 0.12426 -3.02534 D34 3.13774 0.00004 0.00000 0.04777 0.04835 -3.09710 D35 -0.00996 0.00008 0.00000 0.07606 0.07632 0.06636 D36 0.00345 -0.00009 0.00000 -0.06865 -0.06889 -0.06544 D37 3.13890 -0.00006 0.00000 -0.05497 -0.05503 3.08387 D38 -3.13203 -0.00012 0.00000 -0.09687 -0.09715 3.05401 D39 0.00341 -0.00009 0.00000 -0.08319 -0.08328 -0.07987 D40 3.13552 -0.00003 0.00000 -0.01511 -0.01498 3.12054 D41 -0.00669 0.00009 0.00000 0.01880 0.01892 0.01223 D42 -0.01235 0.00001 0.00000 0.01398 0.01386 0.00151 D43 3.12862 0.00013 0.00000 0.04789 0.04777 -3.10680 D44 -0.00594 -0.00000 0.00000 -0.01456 -0.01482 -0.02075 D45 3.11781 0.00001 0.00000 0.00733 0.00728 3.12509 D46 -3.14126 -0.00004 0.00000 -0.02864 -0.02883 3.11310 D47 -0.01751 -0.00002 0.00000 -0.00675 -0.00672 -0.02424 D48 3.10991 0.00013 0.00000 0.07593 0.07573 -3.09754 D49 -0.04716 0.00017 0.00000 0.09254 0.09239 0.04522 D50 -0.01679 0.00009 0.00000 0.06498 0.06510 0.04831 D51 3.10932 0.00013 0.00000 0.08160 0.08175 -3.09211 D52 -3.10763 -0.00010 0.00000 -0.06120 -0.06149 3.11406 D53 0.03319 -0.00005 0.00000 -0.01372 -0.01401 0.01918 D54 0.01961 -0.00007 0.00000 -0.05148 -0.05148 -0.03187 D55 -3.12274 -0.00002 0.00000 -0.00401 -0.00401 -3.12675 D56 0.00216 -0.00005 0.00000 -0.03745 -0.03721 -0.03505 D57 3.13816 -0.00002 0.00000 -0.01654 -0.01637 3.12180 D58 -3.12408 -0.00009 0.00000 -0.05376 -0.05373 3.10537 D59 0.01192 -0.00006 0.00000 -0.03284 -0.03288 -0.02096 D60 0.01027 -0.00001 0.00000 -0.00617 -0.00599 0.00428 D61 -3.14084 -0.00001 0.00000 -0.00373 -0.00367 3.13868 D62 -3.12583 -0.00004 0.00000 -0.02669 -0.02656 3.13079 D63 0.00625 -0.00004 0.00000 -0.02425 -0.02424 -0.01799 D64 -0.00757 0.00004 0.00000 0.01972 0.01970 0.01213 D65 3.12394 0.00003 0.00000 0.01597 0.01583 3.13977 D66 -3.13879 0.00004 0.00000 0.01722 0.01729 -3.12150 D67 -0.00728 0.00003 0.00000 0.01347 0.01342 0.00614 D68 3.12995 0.00012 0.00000 0.08229 0.08234 -3.07089 D69 -0.02173 0.00012 0.00000 0.08480 0.08475 0.06303 D70 -0.00765 0.00000 0.00000 0.00993 0.00970 0.00205 D71 3.13470 -0.00004 0.00000 -0.03708 -0.03728 3.09742 D72 -3.13936 0.00001 0.00000 0.01361 0.01350 -3.12586 D73 0.00300 -0.00004 0.00000 -0.03340 -0.03348 -0.03049 D74 -3.13232 0.00003 0.00000 0.04255 0.04257 -3.08975 D75 -1.05862 0.00001 0.00000 0.04054 0.04053 -1.01809 D76 1.07764 0.00006 0.00000 0.05396 0.05393 1.13157 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.740004 0.001800 NO RMS Displacement 0.203005 0.001200 NO Predicted change in Energy=-4.597685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183567 -0.311988 0.103678 2 6 0 0.359773 -0.317113 1.584589 3 6 0 1.313155 0.099844 2.481251 4 6 0 1.021844 -0.127415 3.897123 5 6 0 1.897880 0.158706 4.894211 6 6 0 3.195187 0.665951 4.591880 7 6 0 3.502153 0.973336 3.231718 8 6 0 2.616296 0.721444 2.228510 9 1 0 2.887308 0.986738 1.208606 10 1 0 4.464354 1.410061 2.993587 11 7 0 4.120783 0.824401 5.585120 12 8 0 5.289163 1.255409 5.319068 13 8 0 3.844290 0.509950 6.790141 14 1 0 1.652756 -0.034208 5.932168 15 1 0 0.056812 -0.551645 4.151559 16 1 0 -0.509636 -0.788870 2.040316 17 6 0 1.017266 -1.343745 -0.624233 18 6 0 2.293866 -1.002804 -1.097185 19 6 0 3.047458 -1.913167 -1.807790 20 6 0 2.569506 -3.212014 -2.035630 21 6 0 1.315918 -3.578873 -1.540018 22 6 0 0.554934 -2.636488 -0.837567 23 1 0 -0.433965 -2.918347 -0.493084 24 1 0 0.917622 -4.569936 -1.699019 25 8 0 3.399447 -4.021289 -2.752547 26 6 0 2.963198 -5.336438 -3.111420 27 1 0 3.806075 -5.794608 -3.621983 28 1 0 2.708718 -5.927444 -2.229586 29 1 0 2.110661 -5.292099 -3.794562 30 1 0 4.024972 -1.637068 -2.185827 31 1 0 2.691139 -0.013150 -0.900174 32 1 0 -0.872115 -0.552318 -0.084386 33 8 0 0.411524 1.008764 -0.439389 34 1 0 0.195093 0.957624 -1.380358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491365 0.000000 3 C 2.664287 1.373606 0.000000 4 C 3.889344 2.412911 1.463285 0.000000 5 C 5.109758 3.680459 2.483494 1.357751 0.000000 6 C 5.492738 4.248504 2.883968 2.415686 1.425380 7 C 4.738111 3.775294 2.473439 2.793985 2.449735 8 C 3.391321 2.566151 1.465756 2.459087 2.817580 9 H 3.196524 2.868767 2.210015 3.456794 3.904906 10 H 5.444461 4.670759 3.450972 3.876995 3.430022 11 N 6.843920 5.608253 4.247559 3.654957 2.421116 12 O 7.464859 6.381069 5.019679 4.705756 3.589438 13 O 7.667154 6.318518 5.014116 4.091698 2.739788 14 H 6.017223 4.544589 3.470177 2.132638 1.083815 15 H 4.056950 2.595405 2.189238 1.084433 2.108473 16 H 2.111519 1.089089 2.075284 2.496134 3.852110 17 C 1.513087 2.522927 3.437373 4.682109 5.786714 18 C 2.524413 3.376802 3.870766 5.227567 6.115778 19 C 3.797283 4.612946 5.045384 6.311740 7.108517 20 C 4.321978 5.135110 5.740125 6.863495 7.735343 21 C 3.828380 4.616975 5.450098 6.446825 7.463744 22 C 2.535185 3.359231 4.367719 5.378731 6.516894 23 H 2.744191 3.422450 4.583511 5.402092 6.627873 24 H 4.681739 5.401832 6.279965 7.145885 8.172616 25 O 5.679685 6.463070 6.980615 8.064327 8.843074 26 C 6.580905 7.350098 7.972062 8.945527 9.768400 27 H 7.553955 8.305922 8.843567 9.818655 10.564502 28 H 6.584365 7.179226 7.776104 8.603631 9.404636 29 H 6.611466 7.533350 8.312334 9.328532 10.259207 30 H 4.664125 5.421439 5.670312 6.949829 7.607646 31 H 2.717524 3.420776 3.653169 5.080715 5.850957 32 H 1.098905 2.087665 3.432669 4.429451 5.741503 33 O 1.446123 2.420147 3.188920 4.524238 5.601709 34 H 1.953051 3.231560 4.110702 5.450929 6.550417 6 7 8 9 10 6 C 0.000000 7 C 1.427850 0.000000 8 C 2.433868 1.361843 0.000000 9 H 3.412365 2.114520 1.088133 0.000000 10 H 2.172332 1.083174 2.115385 2.419180 0.000000 11 N 1.366880 2.437906 3.679798 4.549911 2.679008 12 O 2.293687 2.762246 4.120787 4.768332 2.472264 13 O 2.297395 3.604741 4.728760 5.683016 3.950759 14 H 2.160020 3.424594 3.900834 4.987834 4.315815 15 H 3.394970 3.878408 3.445262 4.363405 4.961413 16 H 4.727864 4.540843 3.476768 3.922213 5.521286 17 C 5.999171 5.139249 3.867822 3.505354 5.705653 18 C 5.996881 4.909632 3.759952 3.102761 5.221815 19 C 6.901409 5.825400 4.839297 4.187331 6.008715 20 C 7.704153 6.792049 5.801480 5.315598 7.088515 21 C 7.690926 6.947783 5.863916 5.555988 7.440140 22 C 6.881565 6.186762 4.992570 4.770175 6.807046 23 H 7.202416 6.671759 5.473504 5.401509 7.408476 24 H 8.495718 7.856198 6.805123 6.573476 8.388100 25 O 8.715075 7.795399 6.922266 6.405728 7.978197 26 C 9.768486 8.963209 8.082891 7.658390 9.221704 27 H 10.468025 9.636942 8.837578 8.376478 9.803384 28 H 9.499574 8.836071 8.005678 7.723923 9.176207 29 H 10.344417 9.516330 8.526181 8.065895 9.825364 30 H 7.206230 6.036335 5.199358 4.438560 6.025312 31 H 5.556789 4.324746 3.214638 2.342053 4.509013 32 H 6.316216 5.697226 4.375039 4.263072 6.465504 33 O 5.760205 4.798986 3.472932 2.974202 5.326518 34 H 6.689788 5.675221 4.352233 3.735184 6.128840 11 12 13 14 15 11 N 0.000000 12 O 1.273446 0.000000 13 O 1.275697 2.192583 0.000000 14 H 2.636059 3.906720 2.415584 0.000000 15 H 4.523766 5.657386 4.736463 2.446496 0.000000 16 H 6.050542 6.968168 6.573009 4.515747 2.198747 17 C 7.272464 7.767080 8.148692 6.716035 4.935391 18 C 7.164461 7.432337 8.179373 7.124676 5.723397 19 C 7.956219 8.115246 8.968325 8.085953 6.805259 20 C 8.762130 9.024742 9.662935 8.626974 7.188359 21 C 8.833101 9.284612 9.617831 8.277178 6.568372 22 C 8.120588 8.686999 8.882673 7.335284 5.430109 23 H 8.467494 9.162726 9.116033 7.345511 5.235919 24 H 9.613418 10.114275 10.316805 8.907765 7.149611 25 O 9.670456 9.826776 10.573216 9.714526 8.418926 26 C 10.720342 10.951515 11.532453 10.564913 9.170179 27 H 11.343767 11.482364 12.172150 11.362253 10.098197 28 H 10.423578 10.734722 11.139347 10.122229 8.755047 29 H 11.376757 11.663232 12.194473 11.066362 9.477924 30 H 8.152032 8.141748 9.230944 8.608044 7.555588 31 H 6.693610 6.858422 7.793865 6.910831 5.722732 32 H 7.679042 8.392052 8.404285 6.545406 4.336605 33 O 7.077238 7.550631 8.018653 6.574586 4.861841 34 H 7.996666 8.421433 8.959581 7.522071 5.735775 16 17 18 19 20 16 H 0.000000 17 C 3.120759 0.000000 18 C 4.212992 1.403436 0.000000 19 C 5.359560 2.418001 1.378994 0.000000 20 C 5.653855 2.809256 2.416043 1.402623 0.000000 21 C 4.892397 2.433855 2.790809 2.417542 1.397033 22 C 3.581789 1.389406 2.400044 2.770777 2.413521 23 H 3.310365 2.145377 3.387522 3.854757 3.389178 24 H 5.506011 3.401971 3.870489 3.406825 2.164713 25 O 6.978610 4.168183 3.615769 2.336801 1.362974 26 C 7.699437 5.090613 4.825509 3.664060 2.413606 27 H 8.703126 6.047655 5.623412 4.351135 3.273440 28 H 7.415849 5.142807 5.070160 4.050565 2.725906 29 H 7.822457 5.180347 5.070253 4.030141 2.762451 30 H 6.256388 3.401604 2.141065 1.083824 2.149743 31 H 4.415108 2.156033 1.084460 2.135602 3.396584 32 H 2.168342 2.118384 3.354419 4.492781 4.767188 33 O 3.198274 2.436266 2.832368 4.166336 5.001983 34 H 3.904855 2.558123 2.885881 4.069414 4.842840 21 22 23 24 25 21 C 0.000000 22 C 1.400222 0.000000 23 H 2.143468 1.084451 0.000000 24 H 1.079874 2.147525 2.451289 0.000000 25 O 2.450929 3.698118 4.584398 2.751434 0.000000 26 C 2.876086 4.273157 4.923775 2.601304 1.431335 27 H 3.930005 5.319456 6.003401 3.679778 2.016414 28 H 2.816236 4.172157 4.684716 2.309189 2.093806 29 H 2.941042 4.268064 4.796830 2.517173 2.088474 30 H 3.395092 3.854583 4.938540 4.300503 2.529221 31 H 3.874921 3.383666 4.286277 4.954576 4.471930 32 H 4.008289 2.635814 2.440718 4.685238 6.115479 33 O 4.803720 3.669738 4.017454 5.741489 6.291249 34 H 4.675633 3.652636 4.025683 5.583683 6.077858 26 27 28 29 30 26 C 0.000000 27 H 1.086755 0.000000 28 H 1.091640 1.777809 0.000000 29 H 1.093375 1.776718 1.791782 0.000000 30 H 3.958462 4.404043 4.487958 4.428529 0.000000 31 H 5.770703 6.486646 6.061891 6.048284 2.463559 32 H 6.838155 7.866489 6.805603 6.717729 5.438216 33 O 7.342505 8.242436 7.522825 7.337924 4.807024 34 H 7.090430 7.978515 7.378595 6.968273 4.695655 31 32 33 34 31 H 0.000000 32 H 3.694995 0.000000 33 O 2.540330 2.052007 0.000000 34 H 2.720886 2.257964 0.966892 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 1.016960 2.237800 0.108849 2 6 0 -0.282513 1.921294 -0.550971 3 6 0 -1.397830 1.174204 -0.259906 4 6 0 -2.464634 1.175853 -1.261469 5 6 0 -3.591564 0.426471 -1.152188 6 6 0 -3.768163 -0.454574 -0.045716 7 6 0 -2.790582 -0.439372 0.994890 8 6 0 -1.673560 0.334986 0.909764 9 1 0 -0.963439 0.326245 1.734195 10 1 0 -2.938979 -1.063682 1.867519 11 7 0 -4.837054 -1.305676 -0.007537 12 8 0 -4.988930 -2.111638 0.966641 13 8 0 -5.682003 -1.334397 -0.962858 14 1 0 -4.356202 0.443517 -1.920104 15 1 0 -2.335939 1.806628 -2.134141 16 1 0 -0.318240 2.424359 -1.516250 17 6 0 2.022733 1.107943 0.073100 18 6 0 2.076971 0.187412 1.131075 19 6 0 3.020648 -0.818068 1.141452 20 6 0 3.918097 -0.965583 0.073661 21 6 0 3.853538 -0.079646 -1.004600 22 6 0 2.902422 0.947875 -0.990373 23 1 0 2.887884 1.655176 -1.812290 24 1 0 4.530468 -0.164129 -1.841712 25 8 0 4.806888 -1.991572 0.196531 26 6 0 5.819031 -2.169327 -0.799807 27 1 0 6.357578 -3.068295 -0.511955 28 1 0 5.383651 -2.309324 -1.791030 29 1 0 6.511483 -1.323213 -0.808145 30 1 0 3.068569 -1.514357 1.970644 31 1 0 1.368125 0.268083 1.947827 32 1 0 1.450952 3.080082 -0.447750 33 8 0 0.809895 2.698604 1.463860 34 1 0 1.677359 2.967072 1.795990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6092528 0.1372048 0.1245661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1411.4556202603 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.07D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999892 -0.014070 -0.003302 0.002520 Ang= -1.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1824 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2088 1386. Error on total polarization charges = 0.02422 SCF Done: E(RB3LYP) = -935.964945975 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205003 0.005787158 -0.005967585 2 6 -0.008671850 -0.001557215 0.011796959 3 6 0.001655948 -0.002683284 0.000184383 4 6 0.002850241 0.002437480 0.001845387 5 6 -0.001795962 -0.004959348 -0.001988637 6 6 0.000992830 0.002660997 0.000039101 7 6 -0.000361995 -0.000337191 -0.001984716 8 6 -0.007364858 -0.001142018 -0.004768007 9 1 -0.001207354 -0.001513310 0.003384966 10 1 -0.000748991 -0.000590533 0.001692315 11 7 0.003427849 -0.001683636 0.000678423 12 8 0.003361405 0.003193745 -0.003858245 13 8 -0.004492284 0.000092349 0.001448552 14 1 -0.000631893 0.000011468 -0.002248958 15 1 -0.000435302 0.000606073 -0.000467929 16 1 0.002553359 0.001305071 0.003397437 17 6 0.007769881 0.001099890 -0.000972756 18 6 -0.003325792 -0.001547165 0.001945275 19 6 0.003441720 -0.003461620 0.000271360 20 6 -0.002540578 0.002141255 0.000340521 21 6 0.001959433 0.003155208 0.000903290 22 6 0.000867837 -0.000641085 -0.005556846 23 1 -0.000024308 -0.000258042 0.000795795 24 1 -0.000181489 -0.000865384 -0.000556347 25 8 0.001741491 -0.003536894 -0.001543712 26 6 -0.000221615 0.003073490 0.000487848 27 1 0.000427263 -0.000243403 -0.000043027 28 1 -0.000373764 -0.000096609 0.000328103 29 1 -0.000755812 0.000013386 0.001232191 30 1 0.000107728 -0.001212249 -0.000449645 31 1 -0.001437201 -0.001128709 -0.002648617 32 1 0.002454859 -0.001748352 0.002081428 33 8 0.000861345 0.001498109 -0.000044275 34 1 0.001302862 0.002130369 0.000245968 ------------------------------------------------------------------- Cartesian Forces: Max 0.011796959 RMS 0.002772508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023783704 RMS 0.003659604 Search for a local minimum. Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 ITU= 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00321 0.00650 0.00938 0.01336 Eigenvalues --- 0.01454 0.01506 0.01570 0.01709 0.01806 Eigenvalues --- 0.01901 0.01934 0.01970 0.02010 0.02156 Eigenvalues --- 0.02169 0.02183 0.02187 0.02195 0.02214 Eigenvalues --- 0.02248 0.02290 0.02297 0.02330 0.02423 Eigenvalues --- 0.02769 0.06085 0.06526 0.08493 0.10003 Eigenvalues --- 0.10203 0.10746 0.15234 0.15832 0.15909 Eigenvalues --- 0.15936 0.15950 0.15992 0.16000 0.16017 Eigenvalues --- 0.16056 0.16064 0.16099 0.16197 0.16685 Eigenvalues --- 0.19525 0.20716 0.21719 0.22003 0.22411 Eigenvalues --- 0.22934 0.22991 0.23443 0.24045 0.24434 Eigenvalues --- 0.25006 0.25043 0.26004 0.27557 0.28833 Eigenvalues --- 0.30379 0.31214 0.34100 0.34188 0.34315 Eigenvalues --- 0.34886 0.34930 0.35307 0.35314 0.35470 Eigenvalues --- 0.35555 0.35591 0.35805 0.35855 0.35912 Eigenvalues --- 0.36229 0.36878 0.37526 0.38314 0.39374 Eigenvalues --- 0.42330 0.42472 0.42893 0.43475 0.46203 Eigenvalues --- 0.46453 0.47200 0.47830 0.48815 0.49379 Eigenvalues --- 0.50315 0.51839 0.52190 0.55153 0.69052 Eigenvalues --- 0.80496 RFO step: Lambda=-1.45547265D-04 EMin= 9.31411128D-06 Quartic linear search produced a step of -0.94858. Iteration 1 RMS(Cart)= 0.27593089 RMS(Int)= 0.04145129 Iteration 2 RMS(Cart)= 0.20292920 RMS(Int)= 0.00741180 Iteration 3 RMS(Cart)= 0.01484531 RMS(Int)= 0.00026432 Iteration 4 RMS(Cart)= 0.00008799 RMS(Int)= 0.00026213 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81827 0.00782 0.03241 0.00126 0.03367 2.85194 R2 2.85932 0.00911 0.03080 -0.00460 0.02620 2.88552 R3 2.07663 -0.00233 -0.00571 0.00156 -0.00416 2.07247 R4 2.73278 0.00358 -0.00857 -0.01209 -0.02066 2.71211 R5 2.59574 -0.00841 -0.01139 -0.00174 -0.01313 2.58261 R6 2.05808 -0.00118 -0.00722 0.00102 -0.00621 2.05187 R7 2.76521 -0.00265 -0.01410 0.00358 -0.01053 2.75467 R8 2.76988 -0.00877 -0.02155 0.00362 -0.01795 2.75193 R9 2.56578 -0.00232 -0.00293 -0.00216 -0.00509 2.56069 R10 2.04928 0.00004 0.00113 0.00012 0.00125 2.05053 R11 2.69358 0.00377 0.00738 0.00211 0.00950 2.70308 R12 2.04811 -0.00201 -0.00512 0.00015 -0.00497 2.04315 R13 2.69824 -0.00280 -0.00188 0.00274 0.00088 2.69912 R14 2.58303 0.00049 0.00022 -0.00488 -0.00466 2.57837 R15 2.57351 -0.00275 -0.00528 -0.00084 -0.00612 2.56739 R16 2.04690 -0.00127 -0.00337 0.00038 -0.00299 2.04391 R17 2.05627 -0.00384 -0.01538 0.00032 -0.01506 2.04122 R18 2.40646 0.00497 0.00881 0.00420 0.01301 2.41947 R19 2.41072 0.00232 0.00421 0.00340 0.00761 2.41833 R20 2.65211 -0.00034 -0.01065 0.00595 -0.00463 2.64748 R21 2.62560 0.00017 0.00836 -0.00230 0.00610 2.63170 R22 2.60592 0.00497 0.01647 -0.00447 0.01202 2.61794 R23 2.04933 -0.00204 -0.00403 -0.00104 -0.00507 2.04426 R24 2.65057 -0.00244 -0.01136 0.00414 -0.00726 2.64331 R25 2.04813 -0.00006 -0.00050 0.00008 -0.00042 2.04771 R26 2.64001 -0.00380 -0.00223 -0.00338 -0.00568 2.63433 R27 2.57565 0.00071 0.00726 0.00004 0.00730 2.58294 R28 2.64604 -0.00281 -0.01333 0.00252 -0.01083 2.63521 R29 2.04067 0.00094 0.00196 0.00023 0.00219 2.04285 R30 2.04932 0.00034 0.00136 -0.00005 0.00131 2.05063 R31 2.70483 -0.00274 -0.00811 -0.00105 -0.00916 2.69567 R32 2.05367 0.00045 0.00122 0.00003 0.00125 2.05491 R33 2.06290 0.00041 0.00253 0.00038 0.00291 2.06581 R34 2.06618 -0.00018 -0.00069 0.00019 -0.00050 2.06568 R35 1.82716 -0.00064 -0.00170 -0.00146 -0.00316 1.82400 A1 1.99354 -0.00022 -0.01948 -0.03827 -0.05791 1.93562 A2 1.85739 0.00032 -0.00050 0.00501 0.00385 1.86124 A3 1.93629 -0.00350 -0.01119 0.02024 0.00897 1.94526 A4 1.87325 -0.00109 -0.01293 0.00579 -0.00758 1.86567 A5 1.93399 0.00248 0.01904 0.00272 0.02174 1.95573 A6 1.86179 0.00219 0.02693 0.00711 0.03379 1.89558 A7 2.38790 -0.02378 -0.13313 0.02646 -0.10811 2.27979 A8 1.89936 0.01629 0.08749 -0.02236 0.06368 1.96304 A9 1.99589 0.00749 0.04442 -0.00462 0.03834 2.03423 A10 2.03343 0.01341 0.05638 -0.01075 0.04583 2.07926 A11 2.25653 -0.01614 -0.06854 0.01234 -0.05598 2.20054 A12 1.99292 0.00275 0.01244 -0.00182 0.01044 2.00336 A13 2.15244 -0.00236 -0.00893 0.00167 -0.00750 2.14494 A14 2.05436 0.00062 0.00226 -0.00100 0.00138 2.05574 A15 2.07637 0.00174 0.00668 -0.00070 0.00610 2.08247 A16 2.10188 0.00022 0.00457 0.00147 0.00590 2.10778 A17 2.11748 -0.00127 -0.01119 0.00078 -0.01023 2.10725 A18 2.06272 0.00112 0.00767 -0.00246 0.00540 2.06812 A19 2.06500 -0.00136 -0.00354 -0.00238 -0.00611 2.05888 A20 2.09837 0.00414 0.01159 -0.00108 0.01061 2.10899 A21 2.11960 -0.00277 -0.00787 0.00347 -0.00430 2.11530 A22 2.12007 -0.00046 -0.00247 0.00254 -0.00013 2.11994 A23 2.07967 -0.00127 -0.01414 -0.00145 -0.01546 2.06421 A24 2.08341 0.00173 0.01662 -0.00113 0.01561 2.09903 A25 2.12908 0.00133 0.00264 -0.00005 0.00234 2.13142 A26 2.07881 -0.00117 -0.00916 -0.00445 -0.01348 2.06533 A27 2.07528 -0.00016 0.00640 0.00451 0.01101 2.08630 A28 2.10448 -0.00202 -0.00357 0.00172 -0.00183 2.10265 A29 2.10720 -0.00339 -0.00998 0.00020 -0.00976 2.09744 A30 2.07103 0.00549 0.01399 -0.00196 0.01205 2.08309 A31 2.09170 0.00906 0.05088 -0.01254 0.03785 2.12955 A32 2.12348 -0.00539 -0.03777 0.01046 -0.02772 2.09576 A33 2.06800 -0.00367 -0.01320 0.00193 -0.01138 2.05662 A34 2.10641 0.00139 0.00840 -0.00242 0.00611 2.11252 A35 2.08714 -0.00032 0.00459 0.00131 0.00575 2.09289 A36 2.08964 -0.00107 -0.01308 0.00111 -0.01211 2.07753 A37 2.10460 -0.00124 -0.00355 0.00058 -0.00292 2.10168 A38 2.09953 0.00194 0.00676 0.00117 0.00787 2.10740 A39 2.07896 -0.00070 -0.00313 -0.00170 -0.00489 2.07407 A40 2.08439 -0.00018 -0.00237 0.00114 -0.00125 2.08314 A41 2.01283 0.00373 0.01363 -0.00245 0.01118 2.02400 A42 2.18594 -0.00355 -0.01127 0.00129 -0.00998 2.17596 A43 2.08163 0.00160 0.00399 -0.00037 0.00364 2.08528 A44 2.11733 -0.00115 -0.00235 0.00128 -0.00108 2.11625 A45 2.08414 -0.00045 -0.00160 -0.00096 -0.00256 2.08158 A46 2.12044 0.00215 0.00740 -0.00099 0.00656 2.12701 A47 2.09035 -0.00114 -0.00383 -0.00066 -0.00454 2.08581 A48 2.07148 -0.00096 -0.00270 0.00165 -0.00110 2.07037 A49 2.08501 -0.00713 -0.02054 -0.00035 -0.02088 2.06413 A50 1.84292 0.00044 0.00463 0.00033 0.00496 1.84787 A51 1.94546 -0.00043 -0.00470 -0.00036 -0.00506 1.94040 A52 1.93590 -0.00011 0.00563 0.00134 0.00697 1.94287 A53 1.90929 0.00011 0.00140 0.00100 0.00240 1.91169 A54 1.90531 0.00085 0.00423 -0.00147 0.00275 1.90807 A55 1.92293 -0.00076 -0.01040 -0.00081 -0.01121 1.91172 A56 1.85654 0.00427 0.02449 -0.00371 0.02078 1.87733 D1 1.31061 0.00100 0.04212 0.27077 0.31285 1.62346 D2 -1.82061 0.00117 0.08716 0.34043 0.42749 -1.39312 D3 -2.90899 -0.00027 0.01506 0.25924 0.27438 -2.63461 D4 0.24297 -0.00010 0.06010 0.32891 0.38902 0.63199 D5 -0.89033 0.00072 0.04095 0.28085 0.32184 -0.56849 D6 2.26163 0.00090 0.08598 0.35051 0.43648 2.69812 D7 -1.60092 0.00118 -0.11973 0.24273 0.12324 -1.47768 D8 1.53628 0.00101 -0.12991 0.20233 0.07249 1.60876 D9 2.62774 0.00165 -0.09971 0.25514 0.15539 2.78313 D10 -0.51825 0.00148 -0.10989 0.21474 0.10464 -0.41361 D11 0.60123 -0.00166 -0.13475 0.24186 0.10717 0.70839 D12 -2.54476 -0.00183 -0.14494 0.20146 0.05642 -2.48834 D13 -3.04486 -0.00069 -0.04850 -0.09001 -0.13872 3.09961 D14 1.00467 0.00040 -0.02871 -0.05722 -0.08583 0.91884 D15 -1.02892 -0.00086 -0.03971 -0.06962 -0.10923 -1.13815 D16 3.13767 0.00081 0.04553 0.04186 0.08732 -3.05819 D17 -0.03210 0.00171 0.07693 0.03104 0.10798 0.07588 D18 -0.01470 0.00066 -0.00048 -0.03057 -0.03106 -0.04576 D19 3.09872 0.00156 0.03092 -0.04140 -0.01041 3.08831 D20 3.07303 0.00031 0.06463 0.00342 0.06743 3.14045 D21 -0.06207 0.00014 0.06297 0.00778 0.07023 0.00816 D22 -0.04466 -0.00011 0.03775 0.01235 0.05021 0.00555 D23 3.10343 -0.00028 0.03608 0.01670 0.05302 -3.12674 D24 -3.03994 -0.00152 -0.09484 -0.00326 -0.09859 -3.13854 D25 0.09739 -0.00095 -0.07398 -0.00174 -0.07620 0.02119 D26 0.07401 -0.00049 -0.06415 -0.01401 -0.07819 -0.00418 D27 -3.07184 0.00008 -0.04330 -0.01249 -0.05579 -3.12763 D28 -0.03824 0.00114 0.03900 -0.00074 0.03825 0.00000 D29 -3.12836 -0.00038 -0.00795 0.00404 -0.00392 -3.13228 D30 3.09678 0.00131 0.04067 -0.00514 0.03538 3.13216 D31 0.00666 -0.00021 -0.00628 -0.00037 -0.00678 -0.00012 D32 0.09438 -0.00156 -0.09134 -0.01015 -0.10141 -0.00703 D33 -3.02534 -0.00177 -0.11787 -0.01036 -0.12812 3.12972 D34 -3.09710 -0.00016 -0.04586 -0.01468 -0.06063 3.12546 D35 0.06636 -0.00037 -0.07239 -0.01489 -0.08734 -0.02098 D36 -0.06544 0.00086 0.06535 0.00846 0.07384 0.00840 D37 3.08387 0.00038 0.05220 0.01522 0.06725 -3.13206 D38 3.05401 0.00116 0.09215 0.00861 0.10085 -3.12833 D39 -0.07987 0.00068 0.07900 0.01537 0.09426 0.01439 D40 3.12054 0.00148 0.01421 0.00146 0.01571 3.13625 D41 0.01223 -0.00170 -0.01795 0.00311 -0.01480 -0.00257 D42 0.00151 0.00124 -0.01315 0.00132 -0.01186 -0.01035 D43 -3.10680 -0.00194 -0.04531 0.00297 -0.04237 3.13402 D44 -0.02075 0.00030 0.01406 0.00413 0.01805 -0.00270 D45 3.12509 -0.00027 -0.00691 0.00263 -0.00455 3.12054 D46 3.11310 0.00076 0.02734 -0.00265 0.02463 3.13774 D47 -0.02424 0.00020 0.00638 -0.00414 0.00203 -0.02220 D48 -3.09754 -0.00157 -0.07184 -0.03608 -0.10846 3.07719 D49 0.04522 -0.00162 -0.08764 -0.04562 -0.13375 -0.08853 D50 0.04831 -0.00140 -0.06175 0.00302 -0.05876 -0.01044 D51 -3.09211 -0.00145 -0.07755 -0.00652 -0.08405 3.10703 D52 3.11406 0.00124 0.05833 0.03942 0.09702 -3.07210 D53 0.01918 0.00011 0.01329 0.03921 0.05192 0.07110 D54 -0.03187 0.00111 0.04884 -0.00049 0.04849 0.01662 D55 -3.12675 -0.00002 0.00380 -0.00070 0.00338 -3.12337 D56 -0.03505 0.00081 0.03530 -0.00259 0.03257 -0.00248 D57 3.12180 0.00042 0.01552 -0.00676 0.00870 3.13050 D58 3.10537 0.00086 0.05096 0.00697 0.05765 -3.12016 D59 -0.02096 0.00047 0.03119 0.00279 0.03379 0.01282 D60 0.00428 -0.00006 0.00568 -0.00031 0.00539 0.00966 D61 3.13868 0.00006 0.00348 -0.00396 -0.00047 3.13820 D62 3.13079 0.00035 0.02520 0.00384 0.02891 -3.12348 D63 -0.01799 0.00047 0.02299 0.00019 0.02305 0.00506 D64 0.01213 -0.00023 -0.01869 0.00285 -0.01581 -0.00368 D65 3.13977 -0.00006 -0.01501 -0.00083 -0.01590 3.12387 D66 -3.12150 -0.00039 -0.01640 0.00691 -0.00950 -3.13100 D67 0.00614 -0.00022 -0.01273 0.00323 -0.00959 -0.00345 D68 -3.07089 -0.00112 -0.07811 -0.01497 -0.09309 3.11920 D69 0.06303 -0.00098 -0.08039 -0.01887 -0.09925 -0.03622 D70 0.00205 -0.00029 -0.00920 -0.00245 -0.01176 -0.00971 D71 3.09742 0.00083 0.03536 -0.00230 0.03287 3.13029 D72 -3.12586 -0.00045 -0.01280 0.00114 -0.01169 -3.13755 D73 -0.03049 0.00067 0.03176 0.00129 0.03294 0.00245 D74 -3.08975 -0.00025 -0.04039 0.00256 -0.03782 -3.12757 D75 -1.01809 -0.00009 -0.03845 0.00376 -0.03468 -1.05277 D76 1.13157 -0.00146 -0.05116 0.00342 -0.04774 1.08384 Item Value Threshold Converged? Maximum Force 0.023784 0.000450 NO RMS Force 0.003660 0.000300 NO Maximum Displacement 1.712338 0.001800 NO RMS Displacement 0.413387 0.001200 NO Predicted change in Energy=-3.038946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351121 -0.266619 0.121478 2 6 0 0.464953 -0.534626 1.602304 3 6 0 1.347620 -0.053806 2.528298 4 6 0 1.294155 -0.565343 3.892259 5 6 0 2.132534 -0.143737 4.869780 6 6 0 3.130817 0.844960 4.601492 7 6 0 3.219805 1.363844 3.273741 8 6 0 2.380336 0.945134 2.290997 9 1 0 2.462473 1.372763 1.302491 10 1 0 3.978778 2.105110 3.063213 11 7 0 3.966675 1.280529 5.588024 12 8 0 4.861631 2.161539 5.338786 13 8 0 3.864257 0.808182 6.772969 14 1 0 2.067553 -0.553436 5.868224 15 1 0 0.551280 -1.322884 4.119626 16 1 0 -0.209696 -1.317444 1.935497 17 6 0 1.124675 -1.309533 -0.681965 18 6 0 2.498028 -1.187005 -0.930262 19 6 0 3.195040 -2.181841 -1.596354 20 6 0 2.537116 -3.336140 -2.033755 21 6 0 1.168968 -3.471761 -1.803350 22 6 0 0.481361 -2.457551 -1.137629 23 1 0 -0.585342 -2.572692 -0.975070 24 1 0 0.626817 -4.343388 -2.142415 25 8 0 3.311084 -4.256083 -2.684077 26 6 0 2.695767 -5.464493 -3.126791 27 1 0 3.485626 -6.045658 -3.596727 28 1 0 2.279087 -6.026284 -2.286665 29 1 0 1.909083 -5.264780 -3.859002 30 1 0 4.255178 -2.077555 -1.794900 31 1 0 3.024928 -0.294766 -0.619573 32 1 0 -0.707701 -0.384939 -0.138634 33 8 0 0.755470 1.071807 -0.202376 34 1 0 0.697526 1.169702 -1.160868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509182 0.000000 3 C 2.613634 1.366659 0.000000 4 C 3.898377 2.435655 1.457710 0.000000 5 C 5.072959 3.689177 2.471177 1.355057 0.000000 6 C 5.388213 4.243256 2.878490 2.421837 1.430409 7 C 4.563389 3.739933 2.463837 2.795077 2.449959 8 C 3.208251 2.516482 1.456260 2.454663 2.810190 9 H 2.922358 2.778149 2.186458 3.439204 3.890268 10 H 5.238206 4.631353 3.445293 3.876318 3.424853 11 N 6.734169 5.607389 4.242855 3.664046 2.430737 12 O 7.311700 6.368782 5.015463 4.717544 3.603087 13 O 7.598661 6.331996 5.009362 4.097619 2.743563 14 H 6.004456 4.557055 3.452975 2.121962 1.081187 15 H 4.140163 2.639264 2.185645 1.085092 2.110328 16 H 2.170118 1.085805 2.091275 2.579950 3.933656 17 C 1.526950 2.500719 3.454323 4.637463 5.761661 18 C 2.561734 3.312534 3.816965 5.009240 5.904446 19 C 3.834957 4.516426 4.995423 6.029204 6.862483 20 C 4.341148 5.036196 5.744646 6.658822 7.616687 21 C 3.827110 4.552019 5.520644 6.395537 7.518967 22 C 2.530316 3.347408 4.468492 5.435151 6.645982 23 H 2.719808 3.449592 4.728078 5.590425 6.888320 24 H 4.671324 5.343761 6.382448 7.150962 8.311145 25 O 5.705116 6.350021 6.977333 7.806264 8.681078 26 C 6.562509 7.186408 7.941856 8.673710 9.621477 27 H 7.552977 8.156339 8.831155 9.535267 10.408904 28 H 6.533755 6.969467 7.728001 8.304882 9.265017 29 H 6.576708 7.367885 8.262391 9.085422 10.122581 30 H 4.711015 5.318593 5.589231 6.587733 7.256944 31 H 2.774742 3.398197 3.574985 4.839981 5.563468 32 H 1.096705 2.104373 3.383271 4.504228 5.762754 33 O 1.435188 2.433494 3.012346 4.442576 5.394499 34 H 1.956381 3.254834 3.940754 5.375914 6.336647 6 7 8 9 10 6 C 0.000000 7 C 1.428314 0.000000 8 C 2.431386 1.358606 0.000000 9 H 3.407149 2.111743 1.080166 0.000000 10 H 2.161785 1.081590 2.120584 2.436320 0.000000 11 N 1.364414 2.433241 3.674146 4.542788 2.656078 12 O 2.296236 2.756143 4.114059 4.761282 2.441485 13 O 2.292291 3.601204 4.723224 5.675374 3.931593 14 H 2.165792 3.425637 3.891027 4.971128 4.311466 15 H 3.403785 3.880084 3.439947 4.342283 4.961340 16 H 4.789838 4.554304 3.457442 3.844269 5.525300 17 C 6.048252 5.213839 3.936840 3.594786 5.816532 18 C 5.927024 4.970054 3.864762 3.396891 5.383167 19 C 6.897749 6.024145 5.055018 4.644908 6.379949 20 C 7.865150 7.122179 6.087476 5.771471 7.593726 21 C 7.968998 7.305194 6.143293 5.898205 7.917067 22 C 7.131880 6.446885 5.190361 4.954826 7.120174 23 H 7.522515 6.930213 5.642477 5.481157 7.682497 24 H 8.869569 8.284373 7.120283 6.921806 8.939649 25 O 8.895653 8.190696 7.257431 6.949588 8.598949 26 C 9.986232 9.373773 8.398526 8.149911 9.862107 27 H 10.715284 10.108151 9.206418 8.948864 10.537221 28 H 9.766583 9.296078 8.340618 8.225666 9.880775 29 H 10.507213 9.825104 8.752577 8.426401 10.320658 30 H 7.121735 6.213401 5.417217 4.971149 6.416568 31 H 5.345064 4.236373 3.228664 2.606020 4.498016 32 H 6.222191 5.488884 4.148274 3.900816 6.198004 33 O 5.363849 4.271021 2.978783 2.295443 4.703350 34 H 6.263478 5.105423 3.846772 3.037172 5.429960 11 12 13 14 15 11 N 0.000000 12 O 1.280330 0.000000 13 O 1.279725 2.209799 0.000000 14 H 2.654921 3.931701 2.429138 0.000000 15 H 4.538598 5.675093 4.749471 2.439001 0.000000 16 H 6.126377 7.028803 6.672069 4.608244 2.312907 17 C 7.355144 7.890667 8.219857 6.660756 4.835725 18 C 7.122760 7.490016 8.073854 6.841500 5.413840 19 C 8.012410 8.350967 8.912555 7.722878 6.356076 20 C 9.024898 9.485895 9.823191 8.390780 6.772064 21 C 9.221921 9.817328 9.956692 8.256943 6.330944 22 C 8.447193 9.081119 9.202530 7.431260 5.378763 23 H 8.868054 9.588913 9.553080 7.612221 5.367482 24 H 10.126341 10.780357 10.793690 8.978295 6.952864 25 O 9.975546 10.390207 10.741903 9.402010 7.906361 26 C 11.093175 11.597988 11.777821 10.267590 8.617559 27 H 11.758575 12.210441 12.435798 11.034524 9.510894 28 H 10.874199 11.482922 11.458606 9.823391 8.133134 29 H 11.675661 12.184706 12.399289 10.809292 9.002260 30 H 8.115882 8.320288 9.049236 8.113699 7.019261 31 H 6.473230 6.701415 7.521346 6.563153 5.443893 32 H 7.577479 8.216091 8.372370 6.619121 4.538453 33 O 6.624510 6.982303 7.641301 6.419903 4.945295 34 H 7.499811 7.782610 8.550125 7.365752 5.841061 16 17 18 19 20 16 H 0.000000 17 C 2.937978 0.000000 18 C 3.944789 1.400986 0.000000 19 C 4.981302 2.425580 1.385353 0.000000 20 C 5.232119 2.815930 2.416196 1.398781 0.000000 21 C 4.529985 2.436123 2.783665 2.410748 1.394026 22 C 3.349852 1.392634 2.392537 2.765953 2.408545 23 H 3.191889 2.146075 3.380725 3.850980 3.384289 24 H 5.146402 3.403682 3.864388 3.400917 2.162313 25 O 6.509374 4.179831 3.627142 2.345013 1.366836 26 C 7.160062 5.070424 4.812561 3.656134 2.397871 27 H 8.161918 6.041590 5.629555 4.360621 3.268645 28 H 6.796607 5.114242 5.030545 4.011888 2.714299 29 H 7.324404 5.133502 5.054960 4.034572 2.728664 30 H 5.867600 3.410063 2.151338 1.083601 2.143088 31 H 4.247004 2.155134 1.081777 2.131687 3.389370 32 H 2.328002 2.123131 3.398041 4.537090 4.778065 33 O 3.348218 2.457051 2.944241 4.298942 5.094920 34 H 4.073871 2.560940 2.974736 4.202388 4.944556 21 22 23 24 25 21 C 0.000000 22 C 1.394492 0.000000 23 H 2.138218 1.085144 0.000000 24 H 1.081030 2.141759 2.442824 0.000000 25 O 2.445302 3.692364 4.575658 2.739765 0.000000 26 C 2.837885 4.231083 4.874228 2.550770 1.426488 27 H 3.899750 5.286519 5.958805 3.631189 2.016426 28 H 2.826932 4.157879 4.674669 2.362825 2.087240 29 H 2.826375 4.162306 4.667607 2.332347 2.088906 30 H 3.386529 3.849429 4.934361 4.291826 2.535337 31 H 3.865127 3.378721 4.283617 4.945839 4.476169 32 H 3.977642 2.589900 2.345391 4.633076 6.133161 33 O 4.835091 3.661448 3.959445 5.753663 6.409088 34 H 4.709376 3.633763 3.960528 5.600232 6.212085 26 27 28 29 30 26 C 0.000000 27 H 1.087414 0.000000 28 H 1.093180 1.781116 0.000000 29 H 1.093110 1.778776 1.785787 0.000000 30 H 3.959425 4.425453 4.442886 4.463528 0.000000 31 H 5.755047 6.492184 6.015461 6.036559 2.464396 32 H 6.805479 7.847683 6.734962 6.670948 5.498940 33 O 7.418907 8.344679 7.553050 7.406353 4.970168 34 H 7.202109 8.109768 7.453253 7.081692 4.858350 31 32 33 34 31 H 0.000000 32 H 3.764565 0.000000 33 O 2.681792 2.065682 0.000000 34 H 2.802582 2.331638 0.965219 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927597 2.116203 0.044666 2 6 0 -0.186624 1.629401 -0.849293 3 6 0 -1.343023 0.965920 -0.548810 4 6 0 -2.206683 0.517831 -1.634272 5 6 0 -3.368538 -0.146961 -1.423739 6 6 0 -3.810328 -0.446015 -0.096540 7 6 0 -2.985986 -0.030506 0.993365 8 6 0 -1.821132 0.637569 0.786964 9 1 0 -1.231524 0.954338 1.634773 10 1 0 -3.310883 -0.262001 1.998695 11 7 0 -4.986732 -1.103180 0.117551 12 8 0 -5.372672 -1.372480 1.308254 13 8 0 -5.714192 -1.459224 -0.873272 14 1 0 -3.978408 -0.470902 -2.255656 15 1 0 -1.889613 0.724591 -2.651200 16 1 0 0.045366 1.747452 -1.903436 17 6 0 2.038766 1.073896 0.147025 18 6 0 1.983328 0.016894 1.064868 19 6 0 2.965233 -0.960072 1.089399 20 6 0 4.035823 -0.910879 0.190508 21 6 0 4.112394 0.138195 -0.724309 22 6 0 3.119211 1.117050 -0.730587 23 1 0 3.198170 1.933179 -1.441387 24 1 0 4.934712 0.215208 -1.421796 25 8 0 4.953864 -1.917850 0.297507 26 6 0 6.051309 -1.931097 -0.613704 27 1 0 6.637232 -2.811580 -0.360895 28 1 0 5.705074 -2.007043 -1.647820 29 1 0 6.672364 -1.038664 -0.500813 30 1 0 2.923071 -1.769925 1.808114 31 1 0 1.176080 -0.031923 1.783345 32 1 0 1.360817 2.996910 -0.444657 33 8 0 0.433528 2.505650 1.334624 34 1 0 1.192356 2.769281 1.869720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6944691 0.1303537 0.1227304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1413.4303468262 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.52D-07 NBFU= 622 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999274 0.036837 0.009763 0.000122 Ang= 4.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998625 0.050861 0.012564 -0.002095 Ang= 6.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 304. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2113 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1581. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 927 100. Error on total polarization charges = 0.02445 SCF Done: E(RB3LYP) = -935.971522395 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078214 -0.001165995 0.001121426 2 6 0.002175835 0.000441595 -0.001433112 3 6 -0.000086715 -0.000358932 0.000366586 4 6 -0.000060899 -0.000059140 -0.000016813 5 6 0.000319962 -0.000158209 0.000318485 6 6 -0.000191367 0.000261482 0.000214497 7 6 0.000283382 -0.000143594 0.000153972 8 6 -0.000413497 0.000758757 -0.000284418 9 1 0.000413412 -0.000400170 0.000141859 10 1 -0.000234070 0.000145900 0.000063117 11 7 0.000298605 -0.000396431 -0.000663765 12 8 -0.000223082 0.000087803 -0.000323917 13 8 0.000127238 -0.000004175 0.000667559 14 1 -0.000302471 0.000124396 -0.000106540 15 1 -0.000156784 0.000171417 0.000034464 16 1 -0.000914738 0.000578366 -0.000072625 17 6 0.000306133 -0.001407450 0.000294865 18 6 -0.000785981 -0.000377500 -0.001122109 19 6 0.000051226 0.000725121 -0.000368007 20 6 0.000018053 -0.000386720 -0.000384630 21 6 0.000032367 -0.000412632 -0.000544251 22 6 -0.000054893 0.001093553 0.000218088 23 1 0.000067704 -0.000128381 0.000187099 24 1 0.000171718 -0.000050328 0.000012973 25 8 -0.000169330 0.000489095 0.000624235 26 6 -0.000334055 -0.000357454 -0.000241551 27 1 0.000045210 -0.000047265 0.000129520 28 1 0.000083303 0.000062777 -0.000078260 29 1 0.000031155 0.000184315 0.000078388 30 1 -0.000008708 -0.000032915 0.000066401 31 1 0.000256399 0.000368217 0.001465870 32 1 -0.000409635 -0.000105950 -0.000542293 33 8 -0.000224330 0.000341777 0.000218893 34 1 -0.000189360 0.000158667 -0.000196004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175835 RMS 0.000499328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310563 RMS 0.000370301 Search for a local minimum. Step number 25 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 25 DE= -7.40D-05 DEPred=-3.04D-04 R= 2.43D-01 Trust test= 2.43D-01 RLast= 9.57D-01 DXMaxT set to 3.10D-01 ITU= 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00336 0.00503 0.00700 0.01254 Eigenvalues --- 0.01343 0.01547 0.01568 0.01596 0.01715 Eigenvalues --- 0.01877 0.01956 0.01986 0.02026 0.02162 Eigenvalues --- 0.02173 0.02184 0.02195 0.02199 0.02221 Eigenvalues --- 0.02229 0.02262 0.02297 0.02330 0.02406 Eigenvalues --- 0.02828 0.06466 0.06660 0.08069 0.09996 Eigenvalues --- 0.10191 0.10693 0.13552 0.15278 0.15842 Eigenvalues --- 0.15936 0.15949 0.16000 0.16000 0.16019 Eigenvalues --- 0.16033 0.16064 0.16110 0.16176 0.16606 Eigenvalues --- 0.16880 0.20232 0.21672 0.22017 0.22327 Eigenvalues --- 0.22748 0.22984 0.23342 0.23807 0.24395 Eigenvalues --- 0.25006 0.25056 0.26238 0.26299 0.28487 Eigenvalues --- 0.30446 0.31236 0.34104 0.34204 0.34374 Eigenvalues --- 0.34893 0.34933 0.35308 0.35314 0.35482 Eigenvalues --- 0.35555 0.35745 0.35805 0.35847 0.35913 Eigenvalues --- 0.36242 0.36872 0.37609 0.38296 0.39106 Eigenvalues --- 0.42340 0.42454 0.42832 0.43466 0.46156 Eigenvalues --- 0.46477 0.47195 0.47720 0.48788 0.49316 Eigenvalues --- 0.50365 0.51264 0.52142 0.55152 0.69070 Eigenvalues --- 0.80459 RFO step: Lambda=-6.19994746D-04 EMin= 3.94130846D-04 Quartic linear search produced a step of -0.30501. Iteration 1 RMS(Cart)= 0.08590727 RMS(Int)= 0.00161074 Iteration 2 RMS(Cart)= 0.00357930 RMS(Int)= 0.00008186 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00008184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85194 -0.00104 0.00015 -0.01179 -0.01164 2.84030 R2 2.88552 -0.00013 0.00191 -0.01136 -0.00944 2.87608 R3 2.07247 0.00054 -0.00057 0.00344 0.00287 2.07534 R4 2.71211 0.00034 0.00355 0.00444 0.00799 2.72010 R5 2.58261 0.00025 0.00034 0.00405 0.00439 2.58700 R6 2.05187 0.00013 -0.00043 0.00361 0.00318 2.05505 R7 2.75467 0.00024 -0.00132 0.00795 0.00663 2.76130 R8 2.75193 0.00010 -0.00146 0.00839 0.00693 2.75886 R9 2.56069 0.00036 0.00061 -0.00005 0.00056 2.56125 R10 2.05053 -0.00001 -0.00002 -0.00060 -0.00062 2.04991 R11 2.70308 0.00017 -0.00052 -0.00014 -0.00067 2.70242 R12 2.04315 -0.00013 -0.00013 0.00112 0.00098 2.04413 R13 2.69912 -0.00013 -0.00087 0.00138 0.00051 2.69963 R14 2.57837 -0.00021 0.00149 -0.00312 -0.00162 2.57675 R15 2.56739 -0.00010 0.00017 0.00101 0.00118 2.56857 R16 2.04391 -0.00008 -0.00017 0.00098 0.00081 2.04472 R17 2.04122 -0.00026 -0.00035 0.00456 0.00421 2.04543 R18 2.41947 -0.00003 -0.00114 -0.00057 -0.00171 2.41776 R19 2.41833 0.00061 -0.00097 0.00221 0.00124 2.41957 R20 2.64748 -0.00071 -0.00201 0.00728 0.00527 2.65275 R21 2.63170 -0.00063 0.00083 -0.00587 -0.00504 2.62666 R22 2.61794 -0.00030 0.00163 -0.00875 -0.00711 2.61083 R23 2.04426 0.00085 0.00025 0.00150 0.00175 2.04602 R24 2.64331 0.00032 -0.00144 0.00696 0.00553 2.64884 R25 2.04771 -0.00002 -0.00003 0.00026 0.00023 2.04794 R26 2.63433 -0.00006 0.00101 -0.00207 -0.00107 2.63326 R27 2.58294 -0.00066 0.00011 -0.00539 -0.00528 2.57766 R28 2.63521 0.00047 -0.00098 0.00751 0.00652 2.64173 R29 2.04285 -0.00005 -0.00004 -0.00037 -0.00041 2.04244 R30 2.05063 -0.00002 0.00004 -0.00079 -0.00076 2.04987 R31 2.69567 0.00025 0.00019 0.00381 0.00400 2.69967 R32 2.05491 0.00000 0.00001 -0.00031 -0.00030 2.05461 R33 2.06581 -0.00012 -0.00007 -0.00168 -0.00176 2.06405 R34 2.06568 -0.00004 -0.00007 0.00041 0.00034 2.06602 R35 1.82400 0.00022 0.00042 0.00073 0.00114 1.82514 A1 1.93562 0.00131 0.01140 0.00621 0.01758 1.95320 A2 1.86124 0.00029 -0.00134 -0.00219 -0.00348 1.85776 A3 1.94526 -0.00102 -0.00633 0.00867 0.00234 1.94760 A4 1.86567 -0.00034 -0.00185 -0.00073 -0.00259 1.86308 A5 1.95573 -0.00014 -0.00051 -0.00343 -0.00406 1.95167 A6 1.89558 -0.00007 -0.00165 -0.00933 -0.01097 1.88461 A7 2.27979 0.00069 -0.00983 0.06601 0.05603 2.33582 A8 1.96304 -0.00064 0.00871 -0.04126 -0.03271 1.93033 A9 2.03423 0.00001 0.00259 -0.02208 -0.01963 2.01460 A10 2.07926 0.00031 0.00415 -0.02430 -0.02005 2.05921 A11 2.20054 -0.00027 -0.00496 0.03102 0.02615 2.22670 A12 2.00336 -0.00004 0.00082 -0.00674 -0.00610 1.99726 A13 2.14494 0.00006 -0.00058 0.00487 0.00410 2.14904 A14 2.05574 -0.00005 0.00031 -0.00277 -0.00238 2.05336 A15 2.08247 -0.00001 0.00029 -0.00209 -0.00171 2.08075 A16 2.10778 -0.00021 -0.00033 -0.00042 -0.00093 2.10685 A17 2.10725 -0.00008 -0.00048 0.00541 0.00502 2.11228 A18 2.06812 0.00030 0.00082 -0.00503 -0.00412 2.06400 A19 2.05888 0.00004 0.00073 -0.00090 -0.00038 2.05850 A20 2.10899 0.00094 0.00049 0.00014 0.00068 2.10967 A21 2.11530 -0.00098 -0.00122 0.00083 -0.00035 2.11496 A22 2.11994 0.00023 -0.00076 0.00308 0.00216 2.12210 A23 2.06421 -0.00010 0.00017 0.00410 0.00436 2.06857 A24 2.09903 -0.00013 0.00058 -0.00719 -0.00652 2.09251 A25 2.13142 -0.00008 0.00013 0.00048 0.00044 2.13186 A26 2.06533 0.00017 0.00117 0.00387 0.00512 2.07044 A27 2.08630 -0.00009 -0.00130 -0.00425 -0.00547 2.08083 A28 2.10265 -0.00085 -0.00059 -0.00119 -0.00179 2.10086 A29 2.09744 0.00078 -0.00023 0.00617 0.00592 2.10336 A30 2.08309 0.00007 0.00082 -0.00500 -0.00419 2.07890 A31 2.12955 -0.00122 0.00482 -0.02408 -0.01933 2.11022 A32 2.09576 0.00075 -0.00369 0.01946 0.01573 2.11148 A33 2.05662 0.00049 -0.00077 0.00538 0.00458 2.06120 A34 2.11252 0.00009 0.00084 -0.00335 -0.00255 2.10997 A35 2.09289 -0.00052 -0.00028 -0.00408 -0.00443 2.08846 A36 2.07753 0.00044 -0.00051 0.00781 0.00723 2.08475 A37 2.10168 -0.00027 -0.00025 0.00090 0.00063 2.10232 A38 2.10740 0.00013 -0.00023 -0.00071 -0.00097 2.10644 A39 2.07407 0.00014 0.00048 -0.00010 0.00036 2.07443 A40 2.08314 0.00014 -0.00038 0.00185 0.00145 2.08460 A41 2.02400 0.00014 0.00097 -0.00411 -0.00315 2.02086 A42 2.17596 -0.00027 -0.00058 0.00234 0.00175 2.17771 A43 2.08528 -0.00021 0.00017 -0.00198 -0.00182 2.08345 A44 2.11625 -0.00006 -0.00043 -0.00020 -0.00062 2.11563 A45 2.08158 0.00027 0.00027 0.00217 0.00245 2.08403 A46 2.12701 -0.00023 0.00038 -0.00264 -0.00227 2.12473 A47 2.08581 0.00015 0.00015 0.00059 0.00074 2.08655 A48 2.07037 0.00009 -0.00053 0.00205 0.00151 2.07188 A49 2.06413 -0.00035 -0.00023 0.00298 0.00274 2.06687 A50 1.84787 0.00003 -0.00002 -0.00140 -0.00143 1.84645 A51 1.94040 -0.00001 0.00003 0.00142 0.00146 1.94185 A52 1.94287 -0.00026 -0.00032 -0.00570 -0.00602 1.93686 A53 1.91169 -0.00005 -0.00028 -0.00098 -0.00127 1.91042 A54 1.90807 0.00019 0.00052 0.00159 0.00210 1.91017 A55 1.91172 0.00010 0.00007 0.00488 0.00496 1.91668 A56 1.87733 0.00014 0.00154 -0.00690 -0.00536 1.87196 D1 1.62346 -0.00013 -0.08188 0.05878 -0.02311 1.60036 D2 -1.39312 -0.00078 -0.10237 0.03476 -0.06747 -1.46059 D3 -2.63461 0.00031 -0.07885 0.05988 -0.01903 -2.65364 D4 0.63199 -0.00034 -0.09933 0.03586 -0.06340 0.56859 D5 -0.56849 -0.00017 -0.08500 0.05206 -0.03308 -0.60156 D6 2.69812 -0.00081 -0.10549 0.02804 -0.07745 2.62067 D7 -1.47768 0.00056 -0.07609 0.13221 0.05618 -1.42150 D8 1.60876 0.00094 -0.06388 0.14904 0.08514 1.69390 D9 2.78313 -0.00028 -0.07946 0.13200 0.05259 2.83572 D10 -0.41361 0.00010 -0.06725 0.14883 0.08154 -0.33207 D11 0.70839 0.00011 -0.07602 0.14580 0.06981 0.77820 D12 -2.48834 0.00048 -0.06381 0.16264 0.09876 -2.38958 D13 3.09961 0.00050 0.02672 -0.00290 0.02382 3.12342 D14 0.91884 -0.00034 0.01695 -0.01517 0.00181 0.92066 D15 -1.13815 0.00021 0.02055 -0.00629 0.01422 -1.12393 D16 -3.05819 -0.00070 -0.01199 -0.01141 -0.02349 -3.08169 D17 0.07588 -0.00055 -0.00820 -0.01542 -0.02374 0.05213 D18 -0.04576 -0.00006 0.00932 0.01263 0.02208 -0.02368 D19 3.08831 0.00008 0.01312 0.00862 0.02183 3.11014 D20 3.14045 0.00001 0.00022 -0.03393 -0.03377 3.10668 D21 0.00816 -0.00009 -0.00117 -0.03390 -0.03510 -0.02694 D22 0.00555 -0.00012 -0.00318 -0.03053 -0.03370 -0.02815 D23 -3.12674 -0.00021 -0.00457 -0.03050 -0.03503 3.12142 D24 -3.13854 -0.00001 -0.00042 0.03670 0.03624 -3.10230 D25 0.02119 -0.00028 -0.00055 0.02982 0.02921 0.05040 D26 -0.00418 0.00013 0.00322 0.03276 0.03594 0.03176 D27 -3.12763 -0.00014 0.00309 0.02589 0.02891 -3.09873 D28 0.00000 0.00001 0.00087 -0.00260 -0.00168 -0.00168 D29 -3.13228 -0.00008 -0.00136 0.00236 0.00103 -3.13124 D30 3.13216 0.00011 0.00228 -0.00264 -0.00034 3.13182 D31 -0.00012 0.00002 0.00005 0.00232 0.00238 0.00226 D32 -0.00703 0.00009 0.00156 0.03470 0.03628 0.02925 D33 3.12972 0.00015 0.00118 0.05125 0.05243 -3.10104 D34 3.12546 0.00017 0.00375 0.02991 0.03368 -3.12404 D35 -0.02098 0.00023 0.00336 0.04646 0.04983 0.02885 D36 0.00840 -0.00008 -0.00151 -0.03247 -0.03401 -0.02561 D37 -3.13206 -0.00009 -0.00373 -0.02888 -0.03267 3.11845 D38 -3.12833 -0.00014 -0.00113 -0.04909 -0.05021 3.10464 D39 0.01439 -0.00016 -0.00335 -0.04549 -0.04887 -0.03448 D40 3.13625 0.00011 -0.00022 0.00474 0.00453 3.14077 D41 -0.00257 -0.00011 -0.00126 0.01499 0.01375 0.01118 D42 -0.01035 0.00017 -0.00061 0.02182 0.02120 0.01085 D43 3.13402 -0.00004 -0.00165 0.03208 0.03042 -3.11875 D44 -0.00270 -0.00004 -0.00099 -0.00207 -0.00313 -0.00583 D45 3.12054 0.00024 -0.00083 0.00497 0.00405 3.12459 D46 3.13774 -0.00002 0.00128 -0.00572 -0.00448 3.13325 D47 -0.02220 0.00026 0.00143 0.00131 0.00269 -0.01951 D48 3.07719 0.00051 0.00998 0.03505 0.04472 3.12191 D49 -0.08853 0.00090 0.01262 0.05354 0.06584 -0.02268 D50 -0.01044 0.00013 -0.00194 0.01812 0.01621 0.00577 D51 3.10703 0.00052 0.00070 0.03661 0.03734 -3.13882 D52 -3.07210 -0.00044 -0.01084 -0.02567 -0.03691 -3.10901 D53 0.07110 -0.00039 -0.01156 -0.01875 -0.03065 0.04044 D54 0.01662 -0.00013 0.00091 -0.01047 -0.00951 0.00711 D55 -3.12337 -0.00008 0.00019 -0.00356 -0.00325 -3.12662 D56 -0.00248 -0.00007 0.00142 -0.01224 -0.01085 -0.01334 D57 3.13050 0.00013 0.00234 -0.00110 0.00127 3.13177 D58 -3.12016 -0.00045 -0.00120 -0.03040 -0.03178 3.13125 D59 0.01282 -0.00024 -0.00028 -0.01927 -0.01966 -0.00683 D60 0.00966 0.00001 0.00018 -0.00189 -0.00167 0.00799 D61 3.13820 0.00016 0.00126 0.00380 0.00509 -3.13989 D62 -3.12348 -0.00019 -0.00072 -0.01281 -0.01356 -3.13705 D63 0.00506 -0.00004 0.00036 -0.00712 -0.00681 -0.00175 D64 -0.00368 -0.00002 -0.00119 0.00945 0.00830 0.00461 D65 3.12387 0.00009 0.00002 0.00922 0.00920 3.13308 D66 -3.13100 -0.00018 -0.00238 0.00328 0.00093 -3.13008 D67 -0.00345 -0.00007 -0.00117 0.00305 0.00183 -0.00161 D68 3.11920 0.00011 0.00328 0.03995 0.04324 -3.12075 D69 -0.03622 0.00027 0.00442 0.04598 0.05040 0.01417 D70 -0.00971 0.00008 0.00063 -0.00314 -0.00259 -0.01230 D71 3.13029 0.00003 0.00135 -0.01000 -0.00880 3.12149 D72 -3.13755 -0.00002 -0.00055 -0.00289 -0.00345 -3.14100 D73 0.00245 -0.00008 0.00017 -0.00975 -0.00966 -0.00721 D74 -3.12757 0.00009 -0.00145 0.01067 0.00922 -3.11835 D75 -1.05277 0.00005 -0.00178 0.00941 0.00763 -1.04514 D76 1.08384 -0.00002 -0.00189 0.01267 0.01077 1.09461 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.314289 0.001800 NO RMS Displacement 0.085900 0.001200 NO Predicted change in Energy=-4.001114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329980 -0.320697 0.124634 2 6 0 0.489667 -0.490730 1.609448 3 6 0 1.363376 0.016483 2.533285 4 6 0 1.248818 -0.449493 3.913467 5 6 0 2.083136 -0.047026 4.902871 6 6 0 3.143070 0.874752 4.634675 7 6 0 3.268881 1.381791 3.305037 8 6 0 2.432437 0.985257 2.309734 9 1 0 2.552275 1.406072 1.319720 10 1 0 4.054132 2.096478 3.096792 11 7 0 4.013114 1.245657 5.616885 12 8 0 4.958525 2.070392 5.366010 13 8 0 3.903625 0.764152 6.798214 14 1 0 1.973030 -0.421408 5.911735 15 1 0 0.458573 -1.156569 4.142099 16 1 0 -0.213597 -1.228868 1.987868 17 6 0 1.102475 -1.375725 -0.654153 18 6 0 2.478994 -1.233841 -0.890057 19 6 0 3.184533 -2.202881 -1.577060 20 6 0 2.539031 -3.358060 -2.039301 21 6 0 1.174178 -3.518654 -1.808817 22 6 0 0.472232 -2.521525 -1.125263 23 1 0 -0.593522 -2.648830 -0.968314 24 1 0 0.646109 -4.394152 -2.159252 25 8 0 3.326346 -4.252240 -2.703517 26 6 0 2.720724 -5.437794 -3.221775 27 1 0 3.526293 -6.004724 -3.681964 28 1 0 2.266906 -6.031458 -2.425143 29 1 0 1.968793 -5.194941 -3.977355 30 1 0 4.245342 -2.085722 -1.765238 31 1 0 2.995907 -0.352476 -0.531938 32 1 0 -0.734106 -0.481918 -0.094048 33 8 0 0.672944 1.012574 -0.295696 34 1 0 0.564782 1.047327 -1.254815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503025 0.000000 3 C 2.642574 1.368981 0.000000 4 C 3.900783 2.426214 1.461218 0.000000 5 C 5.097058 3.685465 2.477302 1.355355 0.000000 6 C 5.448215 4.249364 2.884403 2.421149 1.430057 7 C 4.653017 3.755714 2.467917 2.793643 2.449608 8 C 3.301591 2.538364 1.459927 2.455895 2.812823 9 H 3.057540 2.817118 2.194807 3.445235 3.894940 10 H 5.342824 4.648791 3.447330 3.875399 3.426566 11 N 6.795863 5.611530 4.247419 3.662854 2.430156 12 O 7.390045 6.375092 5.016769 4.713983 3.600808 13 O 7.647517 6.336650 5.020109 4.103987 2.750367 14 H 6.016668 4.551356 3.460831 2.125640 1.081708 15 H 4.105514 2.618899 2.187008 1.084765 2.109280 16 H 2.142870 1.087487 2.082119 2.540474 3.894737 17 C 1.521953 2.506519 3.487990 4.662882 5.797211 18 C 2.545917 3.279811 3.811454 5.020196 5.926486 19 C 3.819274 4.510831 5.013694 6.080069 6.917391 20 C 4.334524 5.072952 5.803296 6.749804 7.704838 21 C 3.831166 4.617511 5.602396 6.493831 7.610858 22 C 2.534980 3.406329 4.540991 5.503199 6.712418 23 H 2.732690 3.532074 4.816071 5.662427 6.957348 24 H 4.680717 5.428101 6.479821 7.266465 8.416421 25 O 5.695057 6.387282 7.035577 7.909581 8.779894 26 C 6.564967 7.265795 8.044392 8.829571 9.771222 27 H 7.550812 8.223397 8.919779 9.681840 10.548756 28 H 6.547201 7.080690 7.872735 8.507221 9.462927 29 H 6.578015 7.451831 8.361454 9.235947 10.265112 30 H 4.692227 5.295054 5.585901 6.626016 7.300349 31 H 2.745772 3.299377 3.492403 4.777379 5.519384 32 H 1.098222 2.097521 3.398634 4.471377 5.752841 33 O 1.439414 2.433739 3.077666 4.492919 5.489671 34 H 1.956911 3.251963 4.006257 5.423975 6.435845 6 7 8 9 10 6 C 0.000000 7 C 1.428585 0.000000 8 C 2.433631 1.359230 0.000000 9 H 3.408852 2.110829 1.082393 0.000000 10 H 2.165117 1.082018 2.117586 2.426978 0.000000 11 N 1.363555 2.432500 3.674723 4.541521 2.660159 12 O 2.293530 2.752577 4.110896 4.754348 2.442940 13 O 2.295991 3.603701 4.728608 5.679094 3.936784 14 H 2.163309 3.424271 3.894119 4.976124 4.312150 15 H 3.402267 3.878372 3.441092 4.349315 4.960144 16 H 4.764244 4.547320 3.465175 3.878063 5.522784 17 C 6.099212 5.288894 4.015926 3.706277 5.902378 18 C 5.950616 5.006422 3.894255 3.443490 5.428356 19 C 6.932474 6.057381 5.083015 4.670720 6.409804 20 C 7.926129 7.180586 6.147347 5.829249 7.643753 21 C 8.043453 7.386044 6.231443 5.994982 7.993049 22 C 7.200345 6.533351 5.285748 5.072528 7.209834 23 H 7.600739 7.030334 5.754008 5.619018 7.787408 24 H 8.952856 8.372510 7.218092 7.027042 9.020472 25 O 8.953698 8.237010 7.305007 6.985851 8.630149 26 C 10.087142 9.455501 8.481526 8.215355 9.923080 27 H 10.800024 10.170793 9.271288 8.993633 10.576370 28 H 9.914859 9.423119 8.466448 8.332004 9.987456 29 H 10.601282 9.898327 8.828211 8.483680 10.370969 30 H 7.137107 6.219712 5.415066 4.957425 6.416128 31 H 5.312404 4.219547 3.190945 2.591898 4.503876 32 H 6.263695 5.572350 4.237660 4.045187 6.305300 33 O 5.516256 4.454266 3.144015 2.509241 4.910831 34 H 6.431442 5.311898 4.024674 3.272163 5.675629 11 12 13 14 15 11 N 0.000000 12 O 1.279425 0.000000 13 O 1.280380 2.206872 0.000000 14 H 2.651035 3.926839 2.432817 0.000000 15 H 4.536567 5.671049 4.755260 2.442468 0.000000 16 H 6.095746 7.003414 6.638002 4.563995 2.257820 17 C 7.393875 7.936448 8.243985 6.691747 4.844242 18 C 7.130338 7.496959 8.070381 6.868800 5.423160 19 C 8.020711 8.343508 8.914348 7.792524 6.421403 20 C 9.054519 9.495297 9.846645 8.494895 6.883646 21 C 9.268185 9.850729 9.993662 8.356914 6.442433 22 C 8.496238 9.129576 9.238594 7.495480 5.441360 23 H 8.930452 9.655048 9.601653 7.673569 5.426792 24 H 10.179022 10.817432 10.837699 9.093088 7.086900 25 O 9.996380 10.380604 10.760127 9.525193 8.041751 26 C 11.156196 11.624572 11.843292 10.447209 8.813221 27 H 11.801424 12.211659 12.481754 11.208260 9.702137 28 H 10.985438 11.557978 11.572790 10.052987 8.376353 29 H 11.734990 12.207458 12.464640 10.980926 9.193191 30 H 8.102330 8.284722 9.031681 8.177362 7.078106 31 H 6.434031 6.671428 7.470070 6.524718 5.378778 32 H 7.624655 8.290511 8.400269 6.587994 4.452256 33 O 6.794827 7.179143 7.798883 6.502209 4.944205 34 H 7.690942 8.011677 8.722347 7.449817 5.830534 16 17 18 19 20 16 H 0.000000 17 C 2.955315 0.000000 18 C 3.941132 1.403776 0.000000 19 C 5.020428 2.422996 1.381592 0.000000 20 C 5.322453 2.812824 2.415921 1.401706 0.000000 21 C 4.645843 2.435269 2.786940 2.413813 1.393462 22 C 3.439900 1.389967 2.395944 2.768074 2.409754 23 H 3.301462 2.143805 3.383589 3.852680 3.385692 24 H 5.287412 3.403601 3.867544 3.403560 2.161257 25 O 6.609165 4.173707 3.621791 2.342838 1.364040 26 C 7.312023 5.070682 4.813374 3.658534 2.399281 27 H 8.303166 6.039053 5.626091 4.359063 3.267698 28 H 6.977996 5.115482 5.041686 4.027318 2.714771 29 H 7.488421 5.136204 5.047973 4.023912 2.730450 30 H 5.890852 3.408257 2.147470 1.083721 2.146031 31 H 4.173535 2.155704 1.082706 2.133508 3.393290 32 H 2.272276 2.117932 3.394559 4.529544 4.771753 33 O 3.320343 2.452949 2.943036 4.276578 5.062102 34 H 4.037565 2.553642 3.000165 4.186979 4.890861 21 22 23 24 25 21 C 0.000000 22 C 1.397941 0.000000 23 H 2.141916 1.084745 0.000000 24 H 1.080815 2.146183 2.449728 0.000000 25 O 2.443453 3.692184 4.576813 2.738619 0.000000 26 C 2.841013 4.237417 4.882687 2.553854 1.428604 27 H 3.901495 5.291188 5.966472 3.634288 2.017061 28 H 2.808576 4.150924 4.663322 2.319149 2.089384 29 H 2.853754 4.185843 4.701326 2.386683 2.086696 30 H 3.389282 3.851733 4.936272 4.294016 2.533519 31 H 3.869599 3.380199 4.283417 4.950238 4.475836 32 H 3.975393 2.584309 2.340858 4.634182 6.124698 33 O 4.803415 3.635701 3.932204 5.718938 6.368391 34 H 4.639662 3.572402 3.883984 5.516731 6.149015 26 27 28 29 30 26 C 0.000000 27 H 1.087255 0.000000 28 H 1.092251 1.779429 0.000000 29 H 1.093288 1.780115 1.788294 0.000000 30 H 3.960094 4.421475 4.463016 4.443352 0.000000 31 H 5.759463 6.492448 6.030465 6.031197 2.467035 32 H 6.802884 7.843820 6.725881 6.678198 5.491809 33 O 7.373099 8.297642 7.529518 7.332604 4.951870 34 H 7.111527 8.024526 7.374015 6.953372 4.860355 31 32 33 34 31 H 0.000000 32 H 3.757858 0.000000 33 O 2.704686 2.062512 0.000000 34 H 2.896958 2.317990 0.965824 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966033 2.108773 0.090074 2 6 0 -0.213119 1.672960 -0.733789 3 6 0 -1.382717 1.022580 -0.445422 4 6 0 -2.278384 0.698746 -1.553605 5 6 0 -3.442173 0.023047 -1.392311 6 6 0 -3.857437 -0.417546 -0.096742 7 6 0 -3.027351 -0.091262 1.019211 8 6 0 -1.861417 0.589966 0.864188 9 1 0 -1.269933 0.830855 1.738084 10 1 0 -3.343672 -0.401134 2.006472 11 7 0 -5.003902 -1.138211 0.063073 12 8 0 -5.365864 -1.528284 1.226583 13 8 0 -5.725458 -1.444869 -0.949197 14 1 0 -4.075262 -0.206897 -2.238724 15 1 0 -1.982414 1.013603 -2.548583 16 1 0 -0.039260 1.875780 -1.787954 17 6 0 2.058590 1.049717 0.122683 18 6 0 1.978796 -0.041720 1.001879 19 6 0 2.959161 -1.015119 1.015058 20 6 0 4.048125 -0.938639 0.135804 21 6 0 4.140560 0.134557 -0.748189 22 6 0 3.147816 1.118730 -0.738034 23 1 0 3.240298 1.959189 -1.417554 24 1 0 4.971697 0.226218 -1.433003 25 8 0 4.958036 -1.950582 0.228740 26 6 0 6.104018 -1.914991 -0.623532 27 1 0 6.668459 -2.816533 -0.398252 28 1 0 5.814642 -1.920520 -1.676738 29 1 0 6.720983 -1.037257 -0.413255 30 1 0 2.898915 -1.851576 1.701471 31 1 0 1.139785 -0.122032 1.681484 32 1 0 1.390982 2.986351 -0.415264 33 8 0 0.568172 2.508049 1.414536 34 1 0 1.369987 2.758128 1.891368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6875785 0.1290792 0.1209207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1408.9456083515 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.29D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999735 -0.022938 -0.001287 0.001095 Ang= -2.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2119 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2370 1897. Error on total polarization charges = 0.02441 SCF Done: E(RB3LYP) = -935.970809005 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001363728 0.002832514 -0.000683491 2 6 -0.001711073 -0.001559082 0.003069716 3 6 0.000364428 -0.000517155 0.000331586 4 6 0.000661165 0.000810253 -0.000000002 5 6 0.000581988 -0.000661497 -0.000239205 6 6 -0.000537586 0.000072779 -0.000543936 7 6 0.000084564 0.000251008 -0.000645014 8 6 -0.003380684 -0.000999451 -0.002426399 9 1 -0.000228644 -0.000862877 0.000034223 10 1 -0.000196373 -0.000344870 0.000537381 11 7 0.001871045 -0.000030593 0.000615256 12 8 0.000356713 0.001000357 -0.000747297 13 8 -0.001522922 -0.000015505 -0.000430363 14 1 -0.000543574 -0.000296908 -0.000582115 15 1 -0.000176180 0.000050893 -0.000042820 16 1 0.000538638 0.000441479 0.000786379 17 6 0.003964736 0.000613147 -0.000439882 18 6 -0.002635879 -0.000929976 0.000641771 19 6 0.001177443 -0.001110331 -0.000379060 20 6 -0.000537215 0.001177682 0.000325065 21 6 -0.000019593 0.001034744 0.000292251 22 6 0.000431710 -0.000137058 -0.001106587 23 1 -0.000152003 -0.000223726 0.000207761 24 1 -0.000084636 0.000036101 -0.000112969 25 8 0.000536019 -0.001342192 -0.000442954 26 6 0.000319800 0.001037706 -0.000167439 27 1 0.000037249 -0.000036162 -0.000041384 28 1 -0.000179438 -0.000100626 0.000163166 29 1 -0.000212607 -0.000222812 0.000417452 30 1 -0.000049228 -0.000333257 -0.000136647 31 1 0.000014598 0.000225062 -0.000257860 32 1 0.000525675 -0.000412869 0.000495392 33 8 0.001641887 0.000043908 0.001185695 34 1 0.000423706 0.000509316 0.000322332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964736 RMS 0.000986883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013658536 RMS 0.001817571 Search for a local minimum. Step number 26 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 25 DE= 7.13D-04 DEPred=-4.00D-04 R=-1.78D+00 Trust test=-1.78D+00 RLast= 3.23D-01 DXMaxT set to 1.55D-01 ITU= -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 1 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00341 0.00670 0.00921 0.01308 Eigenvalues --- 0.01421 0.01522 0.01569 0.01688 0.01747 Eigenvalues --- 0.01891 0.01937 0.01971 0.01998 0.02158 Eigenvalues --- 0.02169 0.02184 0.02188 0.02195 0.02213 Eigenvalues --- 0.02239 0.02279 0.02296 0.02329 0.02416 Eigenvalues --- 0.02791 0.06334 0.06588 0.08199 0.10025 Eigenvalues --- 0.10224 0.10721 0.15246 0.15837 0.15921 Eigenvalues --- 0.15937 0.15972 0.16000 0.16001 0.16018 Eigenvalues --- 0.16044 0.16062 0.16116 0.16190 0.16688 Eigenvalues --- 0.20318 0.21572 0.21906 0.22121 0.22555 Eigenvalues --- 0.22929 0.23166 0.23258 0.24081 0.24428 Eigenvalues --- 0.25008 0.25044 0.26051 0.27908 0.29630 Eigenvalues --- 0.31067 0.31788 0.34101 0.34198 0.34333 Eigenvalues --- 0.34902 0.34956 0.35307 0.35316 0.35489 Eigenvalues --- 0.35555 0.35574 0.35799 0.35847 0.35919 Eigenvalues --- 0.36292 0.36872 0.37591 0.38300 0.40480 Eigenvalues --- 0.42379 0.42606 0.42947 0.43508 0.46138 Eigenvalues --- 0.46461 0.47212 0.47906 0.48861 0.49630 Eigenvalues --- 0.50331 0.52131 0.54773 0.55153 0.69069 Eigenvalues --- 0.80553 RFO step: Lambda=-3.87110024D-04 EMin= 4.02600545D-04 Quartic linear search produced a step of -0.75998. Iteration 1 RMS(Cart)= 0.09893647 RMS(Int)= 0.00235762 Iteration 2 RMS(Cart)= 0.00929835 RMS(Int)= 0.00006682 Iteration 3 RMS(Cart)= 0.00002366 RMS(Int)= 0.00006629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84030 -0.00039 0.00884 -0.00255 0.00630 2.84660 R2 2.87608 0.00208 0.00718 0.00238 0.00955 2.88563 R3 2.07534 -0.00055 -0.00218 -0.00032 -0.00250 2.07284 R4 2.72010 0.00056 -0.00607 0.00512 -0.00095 2.71915 R5 2.58700 -0.00507 -0.00334 0.00013 -0.00321 2.58379 R6 2.05505 -0.00037 -0.00242 -0.00056 -0.00298 2.05207 R7 2.76130 -0.00151 -0.00504 -0.00181 -0.00684 2.75446 R8 2.75886 -0.00382 -0.00527 -0.00201 -0.00726 2.75160 R9 2.56125 -0.00045 -0.00043 0.00156 0.00113 2.56238 R10 2.04991 0.00009 0.00047 -0.00011 0.00036 2.05027 R11 2.70242 0.00115 0.00051 -0.00047 0.00003 2.70244 R12 2.04413 -0.00039 -0.00075 -0.00057 -0.00132 2.04281 R13 2.69963 -0.00068 -0.00039 -0.00150 -0.00190 2.69773 R14 2.57675 0.00030 0.00123 0.00214 0.00338 2.58012 R15 2.56857 -0.00099 -0.00090 0.00030 -0.00059 2.56798 R16 2.04472 -0.00047 -0.00061 -0.00060 -0.00121 2.04350 R17 2.04543 -0.00039 -0.00320 -0.00117 -0.00437 2.04106 R18 2.41776 0.00106 0.00130 -0.00234 -0.00104 2.41672 R19 2.41957 -0.00026 -0.00094 -0.00135 -0.00230 2.41727 R20 2.65275 -0.00122 -0.00401 -0.00467 -0.00870 2.64405 R21 2.62666 -0.00013 0.00383 -0.00061 0.00321 2.62987 R22 2.61083 0.00150 0.00540 0.00219 0.00759 2.61842 R23 2.04602 0.00010 -0.00133 0.00229 0.00096 2.04697 R24 2.64884 -0.00079 -0.00420 -0.00185 -0.00605 2.64279 R25 2.04794 -0.00006 -0.00017 -0.00020 -0.00037 2.04757 R26 2.63326 -0.00046 0.00081 0.00189 0.00272 2.63598 R27 2.57766 0.00076 0.00401 -0.00063 0.00338 2.58104 R28 2.64173 -0.00106 -0.00495 -0.00065 -0.00560 2.63613 R29 2.04244 0.00005 0.00031 -0.00044 -0.00013 2.04231 R30 2.04987 0.00021 0.00057 0.00023 0.00080 2.05067 R31 2.69967 -0.00068 -0.00304 0.00045 -0.00259 2.69708 R32 2.05461 0.00006 0.00023 -0.00003 0.00020 2.05481 R33 2.06405 0.00025 0.00133 -0.00021 0.00112 2.06518 R34 2.06602 -0.00019 -0.00026 -0.00007 -0.00033 2.06569 R35 1.82514 -0.00035 -0.00087 0.00129 0.00042 1.82556 A1 1.95320 0.00137 -0.01336 0.02122 0.00785 1.96106 A2 1.85776 0.00073 0.00265 0.00351 0.00616 1.86392 A3 1.94760 -0.00332 -0.00178 -0.01515 -0.01687 1.93072 A4 1.86308 -0.00035 0.00197 -0.00427 -0.00230 1.86077 A5 1.95167 0.00033 0.00309 -0.00214 0.00102 1.95269 A6 1.88461 0.00143 0.00833 -0.00329 0.00509 1.88970 A7 2.33582 -0.01366 -0.04258 -0.01585 -0.05821 2.27761 A8 1.93033 0.00780 0.02486 0.01264 0.03773 1.96806 A9 2.01460 0.00583 0.01492 0.00575 0.02089 2.03549 A10 2.05921 0.00743 0.01524 0.00856 0.02374 2.08295 A11 2.22670 -0.00967 -0.01988 -0.01079 -0.03072 2.19598 A12 1.99726 0.00224 0.00464 0.00231 0.00699 2.00425 A13 2.14904 -0.00153 -0.00312 -0.00122 -0.00428 2.14476 A14 2.05336 0.00067 0.00181 0.00074 0.00252 2.05589 A15 2.08075 0.00086 0.00130 0.00051 0.00178 2.08253 A16 2.10685 -0.00024 0.00070 -0.00149 -0.00076 2.10609 A17 2.11228 -0.00065 -0.00382 -0.00196 -0.00581 2.10647 A18 2.06400 0.00089 0.00313 0.00352 0.00662 2.07062 A19 2.05850 0.00015 0.00029 0.00226 0.00258 2.06108 A20 2.10967 0.00073 -0.00052 0.00293 0.00241 2.11208 A21 2.11496 -0.00088 0.00026 -0.00519 -0.00493 2.11002 A22 2.12210 -0.00058 -0.00164 -0.00120 -0.00281 2.11929 A23 2.06857 -0.00019 -0.00331 0.00067 -0.00267 2.06591 A24 2.09251 0.00077 0.00495 0.00054 0.00548 2.09799 A25 2.13186 -0.00002 -0.00033 -0.00070 -0.00098 2.13088 A26 2.07044 -0.00064 -0.00389 0.00263 -0.00128 2.06916 A27 2.08083 0.00066 0.00416 -0.00185 0.00228 2.08311 A28 2.10086 0.00001 0.00136 -0.00371 -0.00236 2.09850 A29 2.10336 -0.00162 -0.00450 0.00143 -0.00308 2.10028 A30 2.07890 0.00162 0.00318 0.00234 0.00551 2.08440 A31 2.11022 0.00196 0.01469 0.00513 0.01993 2.13015 A32 2.11148 -0.00138 -0.01195 -0.00553 -0.01738 2.09411 A33 2.06120 -0.00059 -0.00348 0.00099 -0.00246 2.05873 A34 2.10997 0.00056 0.00194 0.00104 0.00297 2.11294 A35 2.08846 -0.00025 0.00337 -0.00261 0.00084 2.08930 A36 2.08475 -0.00032 -0.00549 0.00161 -0.00381 2.08095 A37 2.10232 -0.00062 -0.00048 -0.00153 -0.00203 2.10029 A38 2.10644 0.00067 0.00073 0.00020 0.00096 2.10740 A39 2.07443 -0.00006 -0.00027 0.00132 0.00107 2.07550 A40 2.08460 -0.00011 -0.00111 0.00056 -0.00054 2.08406 A41 2.02086 0.00063 0.00239 0.00102 0.00341 2.02427 A42 2.17771 -0.00052 -0.00133 -0.00154 -0.00287 2.17484 A43 2.08345 0.00044 0.00139 -0.00053 0.00086 2.08431 A44 2.11563 -0.00018 0.00047 -0.00094 -0.00047 2.11516 A45 2.08403 -0.00026 -0.00186 0.00151 -0.00035 2.08367 A46 2.12473 0.00031 0.00173 -0.00047 0.00123 2.12596 A47 2.08655 -0.00006 -0.00056 0.00108 0.00053 2.08708 A48 2.07188 -0.00025 -0.00115 -0.00060 -0.00173 2.07015 A49 2.06687 -0.00113 -0.00208 -0.00007 -0.00215 2.06472 A50 1.84645 0.00009 0.00109 0.00003 0.00111 1.84756 A51 1.94185 -0.00016 -0.00111 0.00037 -0.00074 1.94111 A52 1.93686 0.00029 0.00457 -0.00093 0.00364 1.94049 A53 1.91042 0.00002 0.00096 -0.00135 -0.00039 1.91004 A54 1.91017 0.00012 -0.00160 0.00153 -0.00006 1.91010 A55 1.91668 -0.00034 -0.00377 0.00036 -0.00341 1.91327 A56 1.87196 0.00111 0.00408 0.00355 0.00763 1.87959 D1 1.60036 -0.00021 0.01756 -0.09341 -0.07587 1.52449 D2 -1.46059 -0.00039 0.05128 -0.13589 -0.08469 -1.54528 D3 -2.65364 0.00053 0.01446 -0.08524 -0.07073 -2.72437 D4 0.56859 0.00034 0.04818 -0.12773 -0.07955 0.48904 D5 -0.60156 0.00089 0.02514 -0.09526 -0.07007 -0.67164 D6 2.62067 0.00070 0.05886 -0.13775 -0.07889 2.54177 D7 -1.42150 0.00182 -0.04270 -0.05778 -0.10049 -1.52200 D8 1.69390 0.00184 -0.06470 -0.03103 -0.09571 1.59820 D9 2.83572 0.00043 -0.03997 -0.07075 -0.11074 2.72498 D10 -0.33207 0.00045 -0.06197 -0.04400 -0.10595 -0.43802 D11 0.77820 -0.00127 -0.05305 -0.06297 -0.11605 0.66215 D12 -2.38958 -0.00125 -0.07506 -0.03622 -0.11126 -2.50084 D13 3.12342 -0.00027 -0.01810 0.02333 0.00527 3.12870 D14 0.92066 0.00026 -0.00138 0.00865 0.00722 0.92788 D15 -1.12393 -0.00038 -0.01081 0.01710 0.00630 -1.11763 D16 -3.08169 -0.00013 0.01785 -0.03352 -0.01560 -3.09729 D17 0.05213 0.00015 0.01805 -0.02006 -0.00200 0.05014 D18 -0.02368 0.00008 -0.01678 0.01070 -0.00610 -0.02978 D19 3.11014 0.00035 -0.01659 0.02416 0.00750 3.11764 D20 3.10668 0.00024 0.02566 0.00878 0.03468 3.14136 D21 -0.02694 0.00011 0.02667 0.00393 0.03079 0.00386 D22 -0.02815 0.00005 0.02561 -0.00287 0.02271 -0.00544 D23 3.12142 -0.00007 0.02662 -0.00772 0.01882 3.14024 D24 -3.10230 -0.00042 -0.02754 -0.01047 -0.03783 -3.14013 D25 0.05040 -0.00046 -0.02220 -0.01867 -0.04071 0.00969 D26 0.03176 -0.00013 -0.02731 0.00261 -0.02469 0.00707 D27 -3.09873 -0.00017 -0.02197 -0.00559 -0.02757 -3.12630 D28 -0.00168 0.00018 0.00128 0.00256 0.00386 0.00218 D29 -3.13124 -0.00016 -0.00078 -0.00407 -0.00485 -3.13609 D30 3.13182 0.00031 0.00026 0.00748 0.00780 3.13962 D31 0.00226 -0.00003 -0.00181 0.00085 -0.00091 0.00135 D32 0.02925 -0.00036 -0.02757 -0.00173 -0.02932 -0.00007 D33 -3.10104 -0.00052 -0.03984 -0.00211 -0.04201 3.14014 D34 -3.12404 -0.00004 -0.02560 0.00468 -0.02087 3.13827 D35 0.02885 -0.00019 -0.03787 0.00430 -0.03356 -0.00471 D36 -0.02561 0.00026 0.02585 0.00151 0.02735 0.00174 D37 3.11845 0.00011 0.02483 -0.00303 0.02184 3.14030 D38 3.10464 0.00043 0.03816 0.00195 0.04007 -3.13847 D39 -0.03448 0.00028 0.03714 -0.00260 0.03456 0.00009 D40 3.14077 0.00046 -0.00344 -0.00120 -0.00465 3.13612 D41 0.01118 -0.00075 -0.01045 -0.00735 -0.01781 -0.00663 D42 0.01085 0.00029 -0.01611 -0.00164 -0.01774 -0.00689 D43 -3.11875 -0.00091 -0.02312 -0.00779 -0.03090 3.13354 D44 -0.00583 0.00001 0.00238 -0.00207 0.00034 -0.00549 D45 3.12459 0.00004 -0.00308 0.00621 0.00322 3.12781 D46 3.13325 0.00016 0.00341 0.00253 0.00594 3.13919 D47 -0.01951 0.00019 -0.00205 0.01081 0.00882 -0.01069 D48 3.12191 -0.00017 -0.03399 0.02327 -0.01050 3.11140 D49 -0.02268 -0.00016 -0.05004 0.03967 -0.01015 -0.03283 D50 0.00577 -0.00017 -0.01232 -0.00263 -0.01497 -0.00921 D51 -3.13882 -0.00017 -0.02837 0.01377 -0.01462 3.12975 D52 -3.10901 0.00000 0.02805 -0.02692 0.00142 -3.10760 D53 0.04044 -0.00011 0.02330 -0.02786 -0.00433 0.03612 D54 0.00711 0.00006 0.00723 -0.00084 0.00636 0.01346 D55 -3.12662 -0.00005 0.00247 -0.00178 0.00061 -3.12601 D56 -0.01334 0.00015 0.00825 0.00381 0.01209 -0.00125 D57 3.13177 0.00010 -0.00096 0.00822 0.00724 3.13901 D58 3.13125 0.00015 0.02415 -0.01255 0.01173 -3.14021 D59 -0.00683 0.00009 0.01494 -0.00814 0.00688 0.00005 D60 0.00799 -0.00001 0.00127 -0.00147 -0.00021 0.00778 D61 -3.13989 0.00005 -0.00387 0.00409 0.00021 -3.13968 D62 -3.13705 0.00004 0.01031 -0.00580 0.00455 -3.13250 D63 -0.00175 0.00011 0.00517 -0.00024 0.00497 0.00322 D64 0.00461 -0.00010 -0.00631 -0.00196 -0.00828 -0.00366 D65 3.13308 -0.00003 -0.00700 0.00246 -0.00451 3.12857 D66 -3.13008 -0.00018 -0.00070 -0.00805 -0.00876 -3.13884 D67 -0.00161 -0.00010 -0.00139 -0.00364 -0.00500 -0.00661 D68 -3.12075 -0.00040 -0.03286 0.00384 -0.02902 3.13342 D69 0.01417 -0.00033 -0.03830 0.00974 -0.02856 -0.01439 D70 -0.01230 0.00007 0.00197 0.00313 0.00515 -0.00715 D71 3.12149 0.00019 0.00669 0.00407 0.01085 3.13234 D72 -3.14100 -0.00001 0.00263 -0.00119 0.00145 -3.13955 D73 -0.00721 0.00011 0.00734 -0.00024 0.00716 -0.00006 D74 -3.11835 -0.00011 -0.00701 -0.00430 -0.01131 -3.12966 D75 -1.04514 -0.00012 -0.00580 -0.00571 -0.01150 -1.05665 D76 1.09461 -0.00047 -0.00819 -0.00565 -0.01384 1.08077 Item Value Threshold Converged? Maximum Force 0.013659 0.000450 NO RMS Force 0.001818 0.000300 NO Maximum Displacement 0.431198 0.001800 NO RMS Displacement 0.101877 0.001200 NO Predicted change in Energy=-2.624956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307040 -0.291701 0.139354 2 6 0 0.394634 -0.509021 1.627377 3 6 0 1.309426 -0.058451 2.538205 4 6 0 1.190333 -0.467147 3.932258 5 6 0 2.056603 -0.063835 4.894300 6 6 0 3.148866 0.802524 4.575729 7 6 0 3.297363 1.226656 3.220722 8 6 0 2.430357 0.826351 2.253919 9 1 0 2.566815 1.177892 1.241804 10 1 0 4.121064 1.882814 2.975066 11 7 0 4.024299 1.214291 5.539172 12 8 0 4.999451 1.984380 5.236583 13 8 0 3.876036 0.834761 6.751706 14 1 0 1.937624 -0.392941 5.917095 15 1 0 0.370377 -1.126074 4.197993 16 1 0 -0.370243 -1.184294 1.999091 17 6 0 1.109696 -1.325710 -0.646983 18 6 0 2.468013 -1.150189 -0.933081 19 6 0 3.185342 -2.118062 -1.617599 20 6 0 2.559876 -3.296744 -2.036311 21 6 0 1.204347 -3.485782 -1.766952 22 6 0 0.497721 -2.497859 -1.080908 23 1 0 -0.558221 -2.654713 -0.886038 24 1 0 0.689395 -4.380186 -2.087694 25 8 0 3.350664 -4.190178 -2.701080 26 6 0 2.765099 -5.414818 -3.141950 27 1 0 3.565065 -5.968942 -3.627083 28 1 0 2.379862 -5.994798 -2.299618 29 1 0 1.961450 -5.232334 -3.860108 30 1 0 4.236517 -1.975742 -1.838513 31 1 0 2.970114 -0.243466 -0.618284 32 1 0 -0.744323 -0.432129 -0.140116 33 8 0 0.688100 1.053794 -0.199610 34 1 0 0.628242 1.142857 -1.159678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506357 0.000000 3 C 2.610301 1.367284 0.000000 4 C 3.898346 2.438722 1.457600 0.000000 5 C 5.071726 3.692305 2.471737 1.355954 0.000000 6 C 5.380959 4.242490 2.876859 2.421151 1.430071 7 C 4.554369 3.738605 2.463580 2.795501 2.450656 8 C 3.198421 2.513949 1.456084 2.455121 2.811358 9 H 2.912332 2.777176 2.188659 3.440842 3.891391 10 H 5.226524 4.628544 3.444513 3.876560 3.425624 11 N 6.726371 5.607711 4.242194 3.666166 2.433371 12 O 7.292531 6.359855 5.007064 4.713876 3.601763 13 O 7.598016 6.339137 5.013871 4.105759 2.750958 14 H 6.004277 4.560261 3.453030 2.122153 1.081008 15 H 4.144001 2.643750 2.185527 1.084955 2.111055 16 H 2.171188 1.085911 2.092714 2.585890 3.940462 17 C 1.527009 2.520120 3.433841 4.659730 5.761491 18 C 2.560649 3.356478 3.818906 5.076469 5.942036 19 C 3.834984 4.572410 5.003176 6.124254 6.920890 20 C 4.340400 5.087463 5.742505 6.745819 7.664094 21 C 3.826398 4.586743 5.503819 6.449291 7.537131 22 C 2.528346 3.361682 4.439319 5.453011 6.637597 23 H 2.717339 3.439357 4.685523 5.573047 6.852901 24 H 4.671365 5.373505 6.360879 7.197405 8.321561 25 O 5.703494 6.405043 6.977674 7.907539 8.740200 26 C 6.561657 7.241024 7.941902 8.775178 9.680718 27 H 7.551943 8.214117 8.833606 9.646385 10.476627 28 H 6.539915 7.032508 7.732437 8.414641 9.329162 29 H 6.568304 7.407906 8.254247 9.166383 10.166714 30 H 4.710493 5.378079 5.603529 6.697529 7.330633 31 H 2.769170 3.427333 3.571490 4.891328 5.590649 32 H 1.096899 2.104083 3.395722 4.508697 5.772883 33 O 1.438910 2.422064 3.019730 4.431459 5.391643 34 H 1.961788 3.248222 3.947340 5.369904 6.336164 6 7 8 9 10 6 C 0.000000 7 C 1.427579 0.000000 8 C 2.430560 1.358916 0.000000 9 H 3.405105 2.110023 1.080082 0.000000 10 H 2.162017 1.081376 2.120061 2.432448 0.000000 11 N 1.365342 2.429773 3.672062 4.537947 2.651590 12 O 2.293072 2.744985 4.103360 4.746199 2.428238 13 O 2.294492 3.599485 4.724421 5.673696 3.927017 14 H 2.166912 3.426720 3.892084 4.972097 4.313004 15 H 3.403260 3.880418 3.440190 4.344151 4.961513 16 H 4.792769 4.555919 3.457020 3.844439 5.525533 17 C 5.997025 5.124413 3.845874 3.458140 5.699316 18 C 5.884185 4.857087 3.750346 3.187452 5.215870 19 C 6.847515 5.882945 4.922217 4.407048 6.162398 20 C 7.801921 6.974341 5.951702 5.546932 7.374213 21 C 7.899388 7.173890 6.022043 5.714787 7.734067 22 C 7.065312 6.341453 5.089845 4.815317 6.983540 23 H 7.451569 6.840763 5.559562 5.383532 7.575816 24 H 8.792650 8.149691 6.999184 6.745553 8.754031 25 O 8.827216 8.025751 7.110875 6.706484 8.348256 26 C 9.917922 9.212822 8.257097 7.919624 9.618314 27 H 10.644815 9.936837 9.058132 8.705159 10.273635 28 H 9.698729 9.135938 8.201544 8.001506 9.639027 29 H 10.439961 9.676847 8.620258 8.215044 10.099943 30 H 7.074196 6.060794 5.278441 4.713986 6.170277 31 H 5.301303 4.123873 3.112137 2.375466 4.331041 32 H 6.238628 5.511990 4.170584 3.932620 6.223770 33 O 5.377952 4.305440 3.017780 2.371211 4.748798 34 H 6.274095 5.130218 3.873040 3.086488 5.462916 11 12 13 14 15 11 N 0.000000 12 O 1.278874 0.000000 13 O 1.279165 2.208910 0.000000 14 H 2.660871 3.935675 2.441571 0.000000 15 H 4.541720 5.672911 4.759829 2.439070 0.000000 16 H 6.131671 7.025344 6.685418 4.615544 2.321008 17 C 7.294864 7.791229 8.189071 6.681516 4.905124 18 C 7.064196 7.368749 8.060925 6.912283 5.543337 19 C 7.939005 8.191510 8.901769 7.829716 6.536756 20 C 8.937669 9.313259 9.799533 8.489755 6.955017 21 C 9.133580 9.663074 9.918294 8.315525 6.468718 22 C 8.369126 8.959170 9.158013 7.448224 5.455713 23 H 8.789312 9.481318 9.496010 7.591276 5.389472 24 H 10.029400 10.617407 10.746411 9.029555 7.085259 25 O 9.877441 10.190690 10.718265 9.523058 8.115915 26 C 10.995116 11.399135 11.754823 10.390874 8.831919 27 H 11.654612 11.994890 12.413958 11.172810 9.741213 28 H 10.775981 11.283787 11.437127 9.954434 8.364297 29 H 11.582780 12.002507 12.372787 10.909353 9.182912 30 H 8.040622 8.143809 9.045482 8.242550 7.218614 31 H 6.414876 6.584906 7.503335 6.618124 5.543840 32 H 7.596366 8.230392 8.393447 6.624514 4.532473 33 O 6.640001 7.000424 7.650602 6.408466 4.918505 34 H 7.510852 7.792804 8.557633 7.358932 5.824018 16 17 18 19 20 16 H 0.000000 17 C 3.035115 0.000000 18 C 4.080992 1.399173 0.000000 19 C 5.156991 2.424505 1.385606 0.000000 20 C 5.415949 2.813935 2.415213 1.398506 0.000000 21 C 4.686071 2.434996 2.783377 2.411910 1.394900 22 C 3.459076 1.391667 2.391677 2.766874 2.409044 23 H 3.243676 2.146007 3.379926 3.851941 3.384946 24 H 5.295127 3.403253 3.863870 3.401169 2.162218 25 O 6.706124 4.176893 3.625800 2.344126 1.365829 26 C 7.359212 5.068138 4.811904 3.656344 2.398081 27 H 8.368592 6.038993 5.628637 4.360217 3.268272 28 H 7.013054 5.113209 5.034424 4.017839 2.716842 29 H 7.493572 5.129460 5.048563 4.028082 2.725959 30 H 6.047796 3.408709 2.151500 1.083525 2.143665 31 H 4.346699 2.152494 1.083212 2.135196 3.391401 32 H 2.298238 2.119619 3.385780 4.524113 4.766477 33 O 3.311105 2.457626 2.926365 4.278736 5.079783 34 H 4.048509 2.566803 2.948587 4.169178 4.920341 21 22 23 24 25 21 C 0.000000 22 C 1.394980 0.000000 23 H 2.138536 1.085169 0.000000 24 H 1.080745 2.143248 2.444950 0.000000 25 O 2.444473 3.691638 4.575087 2.737645 0.000000 26 C 2.836854 4.230549 4.873579 2.547639 1.427234 27 H 3.898610 5.285832 5.958098 3.628132 2.016792 28 H 2.821476 4.154069 4.667624 2.347246 2.088129 29 H 2.829301 4.164589 4.673110 2.342163 2.087906 30 H 3.388126 3.850346 4.935355 4.292496 2.536234 31 H 3.866521 3.377726 4.281933 4.947049 4.478771 32 H 3.970984 2.587471 2.351790 4.629878 6.119673 33 O 4.830200 3.664311 3.972094 5.752652 6.391076 34 H 4.703720 3.643907 3.987996 5.600800 6.182942 26 27 28 29 30 26 C 0.000000 27 H 1.087361 0.000000 28 H 1.092844 1.779758 0.000000 29 H 1.093116 1.780021 1.786491 0.000000 30 H 3.961220 4.426678 4.451135 4.457372 0.000000 31 H 5.757934 6.495222 6.021055 6.034535 2.468504 32 H 6.793691 7.834926 6.735523 6.648422 5.484165 33 O 7.403664 8.327264 7.546837 7.384854 4.945236 34 H 7.176257 8.080267 7.437322 7.050732 4.817274 31 32 33 34 31 H 0.000000 32 H 3.749837 0.000000 33 O 2.658150 2.064787 0.000000 34 H 2.774773 2.324655 0.966046 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931400 2.133060 0.193108 2 6 0 -0.219266 1.781454 -0.713232 3 6 0 -1.352005 1.055595 -0.469311 4 6 0 -2.294063 0.815273 -1.555298 5 6 0 -3.438235 0.105739 -1.393920 6 6 0 -3.779493 -0.448385 -0.120502 7 6 0 -2.882557 -0.232145 0.968869 8 6 0 -1.735843 0.479933 0.811884 9 1 0 -1.087677 0.633961 1.662022 10 1 0 -3.136822 -0.648139 1.934100 11 7 0 -4.930573 -1.162532 0.050278 12 8 0 -5.218193 -1.656552 1.194279 13 8 0 -5.730989 -1.342338 -0.931184 14 1 0 -4.109602 -0.055283 -2.225735 15 1 0 -2.055780 1.224311 -2.531534 16 1 0 -0.069516 2.121579 -1.733571 17 6 0 2.016370 1.058549 0.198002 18 6 0 1.969788 -0.039664 1.063706 19 6 0 2.946926 -1.021354 1.026429 20 6 0 4.003880 -0.931715 0.115038 21 6 0 4.071187 0.160086 -0.750519 22 6 0 3.080766 1.140864 -0.694758 23 1 0 3.150781 1.988944 -1.368146 24 1 0 4.881567 0.264386 -1.457919 25 8 0 4.915006 -1.948503 0.153511 26 6 0 6.008816 -1.911916 -0.762588 27 1 0 6.590584 -2.809427 -0.566697 28 1 0 5.658407 -1.924371 -1.797657 29 1 0 6.633346 -1.030179 -0.597047 30 1 0 2.907081 -1.868450 1.700868 31 1 0 1.159834 -0.126401 1.777708 32 1 0 1.391098 3.041079 -0.215999 33 8 0 0.459836 2.425026 1.520830 34 1 0 1.229402 2.632401 2.066732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6769377 0.1325243 0.1239076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1415.1083279084 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.19D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.86D-07 NBFU= 622 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998937 -0.045986 -0.003237 -0.000539 Ang= -5.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.023015 -0.001872 -0.001675 Ang= -2.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2371 1942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 6.23D-14 for 2121 2091. Error on total polarization charges = 0.02433 SCF Done: E(RB3LYP) = -935.971736534 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133205 0.000584609 -0.000145428 2 6 -0.000203870 -0.000813074 0.000653804 3 6 -0.000359549 0.000511984 -0.000153355 4 6 0.000357782 0.000072301 -0.000067430 5 6 -0.000027688 0.000084668 -0.000369090 6 6 0.000053166 0.000062192 0.000341687 7 6 -0.000396040 -0.000200988 -0.000477670 8 6 0.000160854 -0.000479033 0.000117659 9 1 -0.000268485 0.000098237 0.000066563 10 1 -0.000037110 -0.000025761 0.000144268 11 7 -0.000353932 0.000098945 -0.000380860 12 8 0.000716992 0.000392325 0.000295555 13 8 -0.000089630 -0.000357228 0.000004761 14 1 -0.000095969 0.000013658 0.000056054 15 1 -0.000062967 -0.000015179 -0.000041631 16 1 0.000029667 0.000038518 0.000198868 17 6 -0.000550718 0.000459928 -0.000038389 18 6 0.000769716 -0.000119954 0.000562563 19 6 0.000010086 0.000452128 0.000161702 20 6 -0.000518552 -0.000294454 0.000078100 21 6 0.000489720 0.000227702 0.000198947 22 6 0.000012727 -0.000325167 -0.000623639 23 1 0.000035930 0.000042500 -0.000036095 24 1 -0.000053602 -0.000068002 -0.000032594 25 8 0.000206509 -0.000234321 -0.000119798 26 6 -0.000023864 0.000152645 -0.000164536 27 1 0.000019226 0.000021002 -0.000038343 28 1 -0.000073626 0.000049151 0.000078447 29 1 0.000019969 -0.000051113 0.000091966 30 1 0.000003813 -0.000081491 -0.000079068 31 1 -0.000121144 -0.000427392 -0.000351679 32 1 0.000069431 -0.000317035 0.000485903 33 8 0.000152759 0.000495795 -0.000762121 34 1 -0.000004806 -0.000048095 0.000344880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813074 RMS 0.000298270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057178 RMS 0.000238175 Search for a local minimum. Step number 27 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 25 27 DE= -2.14D-04 DEPred=-2.62D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 2.6056D-01 1.0467D+00 Trust test= 8.16D-01 RLast= 3.49D-01 DXMaxT set to 2.61D-01 ITU= 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 1 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00327 0.00656 0.00886 0.01303 Eigenvalues --- 0.01380 0.01494 0.01575 0.01696 0.01760 Eigenvalues --- 0.01892 0.01953 0.01984 0.02007 0.02162 Eigenvalues --- 0.02178 0.02187 0.02195 0.02196 0.02217 Eigenvalues --- 0.02238 0.02283 0.02295 0.02329 0.02413 Eigenvalues --- 0.02797 0.06409 0.06586 0.08246 0.10050 Eigenvalues --- 0.10228 0.10703 0.15221 0.15816 0.15916 Eigenvalues --- 0.15938 0.15975 0.16001 0.16002 0.16020 Eigenvalues --- 0.16056 0.16079 0.16114 0.16213 0.16703 Eigenvalues --- 0.20114 0.21142 0.21852 0.22078 0.22563 Eigenvalues --- 0.22934 0.23109 0.23399 0.24094 0.24631 Eigenvalues --- 0.25005 0.25008 0.26309 0.27517 0.29704 Eigenvalues --- 0.30436 0.31382 0.34103 0.34208 0.34337 Eigenvalues --- 0.34875 0.34932 0.35308 0.35320 0.35507 Eigenvalues --- 0.35555 0.35737 0.35798 0.35857 0.35917 Eigenvalues --- 0.36335 0.36826 0.37786 0.38306 0.39675 Eigenvalues --- 0.42468 0.42572 0.42887 0.43519 0.46108 Eigenvalues --- 0.46468 0.47188 0.47890 0.48857 0.49327 Eigenvalues --- 0.50291 0.52134 0.53355 0.55166 0.68980 Eigenvalues --- 0.80592 RFO step: Lambda=-2.06653550D-04 EMin= 7.53851244D-04 Quartic linear search produced a step of -0.20303. Iteration 1 RMS(Cart)= 0.15597501 RMS(Int)= 0.00480646 Iteration 2 RMS(Cart)= 0.00814814 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00002868 RMS(Int)= 0.00001211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 0.00042 0.00108 -0.00241 -0.00133 2.84527 R2 2.88563 0.00040 -0.00002 -0.00301 -0.00303 2.88260 R3 2.07284 -0.00015 -0.00007 0.00116 0.00108 2.07392 R4 2.71915 0.00056 -0.00143 -0.00015 -0.00158 2.71757 R5 2.58379 -0.00048 -0.00024 -0.00003 -0.00027 2.58352 R6 2.05207 0.00002 -0.00004 0.00084 0.00080 2.05287 R7 2.75446 -0.00040 0.00004 0.00112 0.00116 2.75562 R8 2.75160 -0.00040 0.00007 0.00135 0.00142 2.75302 R9 2.56238 -0.00023 -0.00034 0.00024 -0.00011 2.56227 R10 2.05027 0.00005 0.00005 -0.00004 0.00001 2.05028 R11 2.70244 -0.00003 0.00013 0.00039 0.00052 2.70296 R12 2.04281 0.00006 0.00007 -0.00008 -0.00001 2.04280 R13 2.69773 0.00009 0.00028 0.00053 0.00082 2.69855 R14 2.58012 0.00016 -0.00036 -0.00148 -0.00184 2.57828 R15 2.56798 -0.00016 -0.00012 -0.00017 -0.00028 2.56770 R16 2.04350 -0.00008 0.00008 -0.00024 -0.00016 2.04335 R17 2.04106 -0.00006 0.00003 -0.00067 -0.00063 2.04043 R18 2.41672 0.00072 0.00056 0.00080 0.00136 2.41808 R19 2.41727 0.00012 0.00021 0.00164 0.00186 2.41913 R20 2.64405 0.00059 0.00070 0.00042 0.00111 2.64517 R21 2.62987 0.00035 0.00037 -0.00169 -0.00133 2.62854 R22 2.61842 -0.00007 -0.00010 -0.00226 -0.00236 2.61606 R23 2.04697 -0.00052 -0.00055 0.00124 0.00068 2.04766 R24 2.64279 0.00019 0.00011 0.00202 0.00213 2.64492 R25 2.04757 0.00001 0.00003 -0.00008 -0.00005 2.04752 R26 2.63598 -0.00044 -0.00034 -0.00035 -0.00068 2.63530 R27 2.58104 0.00020 0.00039 -0.00214 -0.00176 2.57929 R28 2.63613 -0.00011 -0.00019 0.00191 0.00173 2.63786 R29 2.04231 0.00009 0.00011 -0.00023 -0.00012 2.04219 R30 2.05067 -0.00005 -0.00001 0.00004 0.00003 2.05071 R31 2.69708 -0.00011 -0.00029 0.00140 0.00111 2.69819 R32 2.05481 0.00002 0.00002 -0.00011 -0.00009 2.05472 R33 2.06518 0.00006 0.00013 -0.00052 -0.00039 2.06479 R34 2.06569 -0.00008 -0.00000 -0.00022 -0.00023 2.06546 R35 1.82556 -0.00035 -0.00032 0.00030 -0.00002 1.82555 A1 1.96106 -0.00011 -0.00516 0.00110 -0.00406 1.95700 A2 1.86392 -0.00024 -0.00054 0.00273 0.00220 1.86612 A3 1.93072 0.00031 0.00295 -0.00034 0.00261 1.93333 A4 1.86077 0.00007 0.00099 -0.00220 -0.00118 1.85959 A5 1.95269 -0.00015 0.00062 -0.00168 -0.00107 1.95161 A6 1.88970 0.00011 0.00119 0.00053 0.00173 1.89142 A7 2.27761 -0.00106 0.00044 0.01134 0.01186 2.28947 A8 1.96806 0.00073 -0.00102 -0.00898 -0.00992 1.95814 A9 2.03549 0.00033 -0.00026 -0.00174 -0.00192 2.03358 A10 2.08295 0.00031 -0.00075 -0.00199 -0.00274 2.08021 A11 2.19598 -0.00031 0.00093 0.00277 0.00370 2.19968 A12 2.00425 -0.00000 -0.00018 -0.00080 -0.00098 2.00327 A13 2.14476 0.00000 0.00004 0.00091 0.00095 2.14571 A14 2.05589 -0.00006 -0.00003 -0.00072 -0.00075 2.05514 A15 2.08253 0.00006 -0.00001 -0.00018 -0.00020 2.08233 A16 2.10609 0.00019 0.00034 -0.00040 -0.00006 2.10603 A17 2.10647 -0.00015 0.00016 -0.00114 -0.00099 2.10548 A18 2.07062 -0.00004 -0.00051 0.00156 0.00105 2.07167 A19 2.06108 -0.00032 -0.00045 -0.00033 -0.00077 2.06031 A20 2.11208 -0.00040 -0.00063 0.00134 0.00071 2.11279 A21 2.11002 0.00071 0.00107 -0.00101 0.00006 2.11008 A22 2.11929 0.00002 0.00013 0.00095 0.00109 2.12037 A23 2.06591 -0.00014 -0.00034 -0.00014 -0.00049 2.06542 A24 2.09799 0.00012 0.00021 -0.00081 -0.00060 2.09739 A25 2.13088 0.00011 0.00011 -0.00034 -0.00023 2.13065 A26 2.06916 -0.00020 -0.00078 0.00007 -0.00070 2.06846 A27 2.08311 0.00009 0.00065 0.00029 0.00094 2.08405 A28 2.09850 0.00100 0.00084 0.00025 0.00109 2.09959 A29 2.10028 -0.00081 -0.00058 0.00081 0.00023 2.10051 A30 2.08440 -0.00019 -0.00027 -0.00105 -0.00132 2.08308 A31 2.13015 0.00032 -0.00012 -0.00498 -0.00506 2.12509 A32 2.09411 0.00012 0.00033 0.00297 0.00335 2.09746 A33 2.05873 -0.00044 -0.00043 0.00212 0.00170 2.06043 A34 2.11294 0.00009 -0.00008 -0.00069 -0.00078 2.11216 A35 2.08930 0.00014 0.00073 -0.00223 -0.00148 2.08782 A36 2.08095 -0.00023 -0.00069 0.00293 0.00226 2.08321 A37 2.10029 0.00006 0.00028 -0.00054 -0.00027 2.10002 A38 2.10740 0.00008 0.00000 0.00056 0.00056 2.10796 A39 2.07550 -0.00014 -0.00029 -0.00001 -0.00030 2.07520 A40 2.08406 -0.00006 -0.00019 0.00114 0.00095 2.08501 A41 2.02427 0.00013 -0.00005 -0.00067 -0.00072 2.02355 A42 2.17484 -0.00007 0.00023 -0.00046 -0.00023 2.17461 A43 2.08431 0.00019 0.00020 -0.00105 -0.00085 2.08346 A44 2.11516 -0.00008 0.00022 -0.00062 -0.00040 2.11476 A45 2.08367 -0.00011 -0.00043 0.00167 0.00124 2.08491 A46 2.12596 0.00017 0.00021 -0.00102 -0.00082 2.12514 A47 2.08708 -0.00010 -0.00026 0.00096 0.00071 2.08779 A48 2.07015 -0.00006 0.00005 0.00006 0.00011 2.07026 A49 2.06472 -0.00033 -0.00012 -0.00042 -0.00054 2.06417 A50 1.84756 0.00001 0.00006 -0.00020 -0.00013 1.84743 A51 1.94111 -0.00012 -0.00014 -0.00055 -0.00069 1.94042 A52 1.94049 0.00006 0.00048 -0.00179 -0.00130 1.93919 A53 1.91004 0.00009 0.00034 -0.00028 0.00005 1.91009 A54 1.91010 0.00001 -0.00041 0.00180 0.00139 1.91149 A55 1.91327 -0.00005 -0.00031 0.00103 0.00071 1.91398 A56 1.87959 -0.00004 -0.00046 -0.00142 -0.00188 1.87771 D1 1.52449 0.00009 0.02009 0.07743 0.09754 1.62203 D2 -1.54528 0.00008 0.03089 0.06651 0.09742 -1.44786 D3 -2.72437 -0.00003 0.01822 0.07704 0.09525 -2.62912 D4 0.48904 -0.00004 0.02902 0.06612 0.09514 0.58418 D5 -0.67164 0.00013 0.02094 0.07908 0.10001 -0.57162 D6 2.54177 0.00013 0.03174 0.06816 0.09990 2.64168 D7 -1.52200 0.00013 0.00900 0.13629 0.14528 -1.37671 D8 1.59820 0.00005 0.00215 0.14227 0.14442 1.74262 D9 2.72498 0.00043 0.01181 0.13373 0.14553 2.87051 D10 -0.43802 0.00036 0.00496 0.13972 0.14467 -0.29334 D11 0.66215 0.00033 0.00939 0.13537 0.14476 0.80691 D12 -2.50084 0.00026 0.00254 0.14136 0.14390 -2.35694 D13 3.12870 0.00002 -0.00591 -0.04674 -0.05264 3.07606 D14 0.92788 0.00004 -0.00183 -0.04666 -0.04849 0.87939 D15 -1.11763 -0.00003 -0.00417 -0.04333 -0.04750 -1.16513 D16 -3.09729 0.00016 0.00794 -0.00945 -0.00153 -3.09881 D17 0.05014 0.00004 0.00523 -0.00406 0.00116 0.05130 D18 -0.02978 0.00017 -0.00324 0.00160 -0.00164 -0.03142 D19 3.11764 0.00005 -0.00595 0.00699 0.00105 3.11869 D20 3.14136 -0.00011 -0.00018 0.00087 0.00068 -3.14115 D21 0.00386 -0.00009 0.00087 -0.00232 -0.00146 0.00240 D22 -0.00544 -0.00000 0.00223 -0.00394 -0.00170 -0.00714 D23 3.14024 0.00002 0.00329 -0.00713 -0.00384 3.13641 D24 -3.14013 0.00010 0.00032 -0.00365 -0.00334 3.13972 D25 0.00969 0.00020 0.00233 -0.00738 -0.00505 0.00464 D26 0.00707 -0.00002 -0.00228 0.00153 -0.00075 0.00632 D27 -3.12630 0.00009 -0.00027 -0.00220 -0.00246 -3.12876 D28 0.00218 -0.00001 -0.00044 0.00306 0.00261 0.00479 D29 -3.13609 0.00000 0.00078 -0.00236 -0.00158 -3.13768 D30 3.13962 -0.00003 -0.00152 0.00629 0.00478 -3.13879 D31 0.00135 -0.00002 -0.00030 0.00088 0.00058 0.00193 D32 -0.00007 0.00004 -0.00141 0.00034 -0.00107 -0.00114 D33 3.14014 0.00009 -0.00211 0.00467 0.00256 -3.14049 D34 3.13827 0.00003 -0.00260 0.00564 0.00304 3.14131 D35 -0.00471 0.00009 -0.00330 0.00997 0.00667 0.00196 D36 0.00174 -0.00006 0.00135 -0.00269 -0.00134 0.00040 D37 3.14030 -0.00003 0.00220 -0.00401 -0.00181 3.13849 D38 -3.13847 -0.00011 0.00206 -0.00702 -0.00496 3.13975 D39 0.00009 -0.00009 0.00290 -0.00834 -0.00543 -0.00534 D40 3.13612 -0.00008 0.00002 -0.00100 -0.00097 3.13515 D41 -0.00663 0.00022 0.00082 -0.00118 -0.00036 -0.00699 D42 -0.00689 -0.00002 -0.00070 0.00346 0.00276 -0.00414 D43 3.13354 0.00027 0.00010 0.00327 0.00337 3.13691 D44 -0.00549 0.00005 0.00057 0.00167 0.00223 -0.00326 D45 3.12781 -0.00006 -0.00148 0.00542 0.00395 3.13176 D46 3.13919 0.00002 -0.00030 0.00300 0.00271 -3.14128 D47 -0.01069 -0.00009 -0.00234 0.00676 0.00443 -0.00626 D48 3.11140 -0.00001 -0.00695 0.00455 -0.00240 3.10900 D49 -0.03283 -0.00012 -0.01131 0.01150 0.00020 -0.03264 D50 -0.00921 0.00005 -0.00025 -0.00133 -0.00158 -0.01078 D51 3.12975 -0.00006 -0.00461 0.00562 0.00102 3.13076 D52 -3.10760 0.00007 0.00721 -0.00214 0.00507 -3.10252 D53 0.03612 0.00006 0.00710 -0.00323 0.00388 0.03999 D54 0.01346 0.00001 0.00064 0.00352 0.00416 0.01762 D55 -3.12601 -0.00001 0.00054 0.00243 0.00297 -3.12305 D56 -0.00125 -0.00006 -0.00025 -0.00203 -0.00229 -0.00353 D57 3.13901 -0.00008 -0.00173 0.00232 0.00059 3.13960 D58 -3.14021 0.00005 0.00407 -0.00894 -0.00487 3.13810 D59 0.00005 0.00003 0.00259 -0.00459 -0.00199 -0.00194 D60 0.00778 0.00001 0.00038 0.00325 0.00363 0.01142 D61 -3.13968 -0.00005 -0.00108 0.00553 0.00446 -3.13523 D62 -3.13250 0.00003 0.00183 -0.00102 0.00081 -3.13169 D63 0.00322 -0.00002 0.00037 0.00126 0.00163 0.00485 D64 -0.00366 0.00005 -0.00000 -0.00111 -0.00111 -0.00477 D65 3.12857 -0.00002 -0.00095 -0.00197 -0.00292 3.12565 D66 -3.13884 0.00011 0.00159 -0.00360 -0.00201 -3.14085 D67 -0.00661 0.00004 0.00064 -0.00446 -0.00382 -0.01043 D68 3.13342 0.00009 -0.00289 0.00170 -0.00119 3.13223 D69 -0.01439 0.00004 -0.00443 0.00412 -0.00032 -0.01470 D70 -0.00715 -0.00006 -0.00052 -0.00232 -0.00283 -0.00998 D71 3.13234 -0.00005 -0.00042 -0.00123 -0.00165 3.13070 D72 -3.13955 0.00001 0.00041 -0.00145 -0.00104 -3.14060 D73 -0.00006 0.00002 0.00051 -0.00037 0.00014 0.00008 D74 -3.12966 -0.00001 0.00042 0.00023 0.00065 -3.12901 D75 -1.05665 0.00004 0.00079 -0.00053 0.00026 -1.05639 D76 1.08077 -0.00006 0.00062 -0.00086 -0.00024 1.08053 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.514688 0.001800 NO RMS Displacement 0.156651 0.001200 NO Predicted change in Energy=-1.340906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361202 -0.353982 0.171134 2 6 0 0.489483 -0.574083 1.655079 3 6 0 1.365696 -0.058422 2.569093 4 6 0 1.286342 -0.498435 3.957069 5 6 0 2.115852 -0.037112 4.925340 6 6 0 3.125833 0.929034 4.621383 7 6 0 3.232174 1.387782 3.273252 8 6 0 2.403674 0.927637 2.299549 9 1 0 2.507866 1.304355 1.293029 10 1 0 3.992151 2.120346 3.038774 11 7 0 3.965561 1.397663 5.589240 12 8 0 4.868638 2.256741 5.299770 13 8 0 3.857576 0.983003 6.795546 14 1 0 2.026192 -0.391856 5.942535 15 1 0 0.526268 -1.229252 4.212684 16 1 0 -0.210121 -1.320138 2.021242 17 6 0 1.136246 -1.393017 -0.632961 18 6 0 2.522610 -1.306731 -0.805833 19 6 0 3.216026 -2.278811 -1.506320 20 6 0 2.538191 -3.374189 -2.053733 21 6 0 1.155627 -3.472003 -1.899783 22 6 0 0.472931 -2.477773 -1.196966 23 1 0 -0.604102 -2.560822 -1.093372 24 1 0 0.602754 -4.298196 -2.323590 25 8 0 3.309991 -4.282072 -2.719333 26 6 0 2.670830 -5.425359 -3.287704 27 1 0 3.463032 -6.009328 -3.749918 28 1 0 2.178199 -6.025215 -2.518713 29 1 0 1.942432 -5.131786 -4.047896 30 1 0 4.288939 -2.207173 -1.639353 31 1 0 3.063499 -0.466995 -0.385815 32 1 0 -0.698126 -0.489767 -0.081521 33 8 0 0.742659 0.987283 -0.180369 34 1 0 0.700876 1.059876 -1.142770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505654 0.000000 3 C 2.616595 1.367142 0.000000 4 C 3.900007 2.437183 1.458213 0.000000 5 C 5.077566 3.691615 2.472870 1.355896 0.000000 6 C 5.393888 4.243661 2.878375 2.421303 1.430346 7 C 4.571582 3.740287 2.463957 2.794939 2.450692 8 C 3.216269 2.516869 1.456834 2.455501 2.812181 9 H 2.935455 2.780913 2.188618 3.440825 3.891900 10 H 5.246851 4.630684 3.444691 3.875911 3.425530 11 N 6.739105 5.607898 4.242731 3.665704 2.433262 12 O 7.309977 6.361944 5.008710 4.714519 3.602748 13 O 7.608876 6.339792 5.015669 4.106441 2.751710 14 H 6.006888 4.558175 3.453628 2.121512 1.081004 15 H 4.138534 2.640443 2.185606 1.084963 2.110890 16 H 2.163970 1.086333 2.091714 2.581089 3.935745 17 C 1.525404 2.514773 3.476628 4.678801 5.804552 18 C 2.556146 3.275129 3.779796 4.986676 5.884193 19 C 3.829993 4.509388 4.996283 6.061521 6.899409 20 C 4.337161 5.078689 5.808578 6.779884 7.747381 21 C 3.826469 4.634516 5.627390 6.569772 7.700832 22 C 2.528769 3.429063 4.564372 5.580635 6.792543 23 H 2.720465 3.563292 4.853428 5.773576 7.070514 24 H 4.673202 5.450840 6.518904 7.372391 8.543611 25 O 5.699128 6.390613 7.041801 7.936335 8.825343 26 C 6.558720 7.261147 8.050432 8.870068 9.838460 27 H 7.548439 8.221793 8.929838 9.721397 10.618020 28 H 6.534497 7.070159 7.883436 8.560167 9.553805 29 H 6.567185 7.443631 8.358002 9.272424 10.320113 30 H 4.705242 5.287356 5.556393 6.576877 7.247528 31 H 2.761408 3.286681 3.432338 4.692538 5.412134 32 H 1.097473 2.105542 3.386912 4.499822 5.761252 33 O 1.438074 2.422980 3.006861 4.429599 5.385472 34 H 1.959774 3.246916 3.933255 5.364649 6.326728 6 7 8 9 10 6 C 0.000000 7 C 1.428011 0.000000 8 C 2.431549 1.358766 0.000000 9 H 3.405978 2.110181 1.079747 0.000000 10 H 2.162032 1.081293 2.119497 2.432399 0.000000 11 N 1.364369 2.429353 3.671850 4.537732 2.651011 12 O 2.293553 2.745884 4.104131 4.747026 2.428773 13 O 2.294634 3.600212 4.725557 5.674740 3.927467 14 H 2.167811 3.427328 3.892930 4.972630 4.313697 15 H 3.403376 3.879862 3.440481 4.343993 4.960868 16 H 4.790417 4.555190 3.458594 3.847819 5.525522 17 C 6.079351 5.232997 3.948597 3.587004 5.829370 18 C 5.900610 4.939921 3.827524 3.350106 5.355876 19 C 6.917163 6.023992 5.042406 4.601839 6.372820 20 C 7.963682 7.178771 6.121671 5.752435 7.631352 21 C 8.110268 7.395259 6.208771 5.902219 7.981828 22 C 7.245509 6.522177 5.248828 4.964426 7.174196 23 H 7.664851 7.026799 5.720837 5.506255 7.753290 24 H 9.051105 8.400526 7.205973 6.935269 9.024446 25 O 9.004202 8.250114 7.290518 6.924639 8.637829 26 C 10.155737 9.475238 8.464592 8.142402 9.935183 27 H 10.878108 10.202718 9.264975 8.934965 10.604617 28 H 10.012021 9.466270 8.462188 8.268050 10.026278 29 H 10.643795 9.887740 8.787457 8.382666 10.344837 30 H 7.098269 6.178523 5.375519 4.909370 6.379684 31 H 5.198539 4.105779 3.097021 2.502983 4.391416 32 H 6.225188 5.497904 4.159290 3.922582 6.208673 33 O 5.360945 4.276164 2.985384 2.321076 4.712314 34 H 6.254837 5.100611 3.842728 3.042712 5.426084 11 12 13 14 15 11 N 0.000000 12 O 1.279593 0.000000 13 O 1.280147 2.209525 0.000000 14 H 2.662395 3.937983 2.443733 0.000000 15 H 4.541401 5.673630 4.760553 2.437907 0.000000 16 H 6.128080 7.024002 6.681661 4.608616 2.313643 17 C 7.383001 7.902454 8.260377 6.710550 4.886632 18 C 7.091743 7.448528 8.050216 6.828170 5.401564 19 C 8.026533 8.344173 8.942706 7.775715 6.406510 20 C 9.122664 9.550517 9.951665 8.549664 6.922180 21 C 9.364552 9.921619 10.136881 8.470368 6.541275 22 C 8.559793 9.162174 9.344145 7.598430 5.552113 23 H 9.011589 9.697013 9.731408 7.818367 5.586148 24 H 10.313299 10.921565 11.029214 9.252810 7.221298 25 O 10.085710 10.463817 10.888241 9.581747 8.069801 26 C 11.270762 11.729865 12.006140 10.533234 8.857893 27 H 11.930461 12.336955 12.659192 11.294429 9.740469 28 H 11.136996 11.702903 11.776708 10.166148 8.428632 29 H 11.815292 12.269143 12.595183 11.058149 9.245132 30 H 8.084057 8.271276 9.028334 8.117908 7.025693 31 H 6.323918 6.557678 7.369192 6.413241 5.307048 32 H 7.580890 8.215258 8.379590 6.612167 4.526165 33 O 6.621472 6.976185 7.639772 6.406203 4.925319 34 H 7.489474 7.765889 8.543273 7.352927 5.826789 16 17 18 19 20 16 H 0.000000 17 C 2.977048 0.000000 18 C 3.931965 1.399762 0.000000 19 C 5.010113 2.423401 1.384358 0.000000 20 C 5.327079 2.812309 2.414928 1.399634 0.000000 21 C 4.676562 2.434625 2.784559 2.413248 1.394543 22 C 3.487627 1.390965 2.392803 2.767645 2.408923 23 H 3.375699 2.145824 3.381087 3.852718 3.384947 24 H 5.329837 3.403366 3.865008 3.402210 2.161602 25 O 6.605853 4.174297 3.624101 2.343776 1.364900 26 C 7.303261 5.065805 4.810898 3.656683 2.397410 27 H 8.293783 6.036528 5.627294 4.360218 3.267465 28 H 6.960820 5.108717 5.031567 4.017159 2.715464 29 H 7.483086 5.127388 5.047635 4.027544 2.724107 30 H 5.867566 3.408100 2.150690 1.083500 2.144471 31 H 4.151911 2.152418 1.083575 2.135761 3.392592 32 H 2.312851 2.117750 3.400764 4.533356 4.762693 33 O 3.328525 2.454705 2.970173 4.306165 5.075023 34 H 4.062678 2.542859 3.005506 4.195829 4.885336 21 22 23 24 25 21 C 0.000000 22 C 1.395894 0.000000 23 H 2.139438 1.085186 0.000000 24 H 1.080682 2.144778 2.447122 0.000000 25 O 2.443186 3.690801 4.574558 2.736056 0.000000 26 C 2.835094 4.229681 4.872970 2.544985 1.427822 27 H 3.896810 5.284898 5.957433 3.625407 2.017161 28 H 2.819152 4.152024 4.666349 2.345782 2.088002 29 H 2.826363 4.163054 4.671606 2.337272 2.087417 30 H 3.388992 3.851084 4.936093 4.292845 2.535726 31 H 3.868094 3.378200 4.282061 4.948569 4.478938 32 H 3.954264 2.562763 2.306935 4.606874 6.115932 33 O 4.797099 3.621165 3.903382 5.705195 6.387772 34 H 4.617120 3.545399 3.849008 5.487521 6.150564 26 27 28 29 30 26 C 0.000000 27 H 1.087311 0.000000 28 H 1.092639 1.779583 0.000000 29 H 1.092996 1.780757 1.786674 0.000000 30 H 3.961320 4.426397 4.450387 4.456516 0.000000 31 H 5.758518 6.495712 6.018873 6.035553 2.470077 32 H 6.781558 7.825465 6.697337 6.652293 5.499740 33 O 7.382096 8.312320 7.530189 7.337589 4.990920 34 H 7.109129 8.024984 7.367103 6.951107 4.877950 31 32 33 34 31 H 0.000000 32 H 3.773981 0.000000 33 O 2.746530 2.065747 0.000000 34 H 2.913125 2.341975 0.966038 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927118 2.053821 0.164287 2 6 0 -0.209185 1.655801 -0.739808 3 6 0 -1.370994 0.982767 -0.482316 4 6 0 -2.280159 0.686493 -1.583236 5 6 0 -3.451431 0.024619 -1.414420 6 6 0 -3.859001 -0.417649 -0.116662 7 6 0 -2.996883 -0.142346 0.987953 8 6 0 -1.821860 0.519828 0.823353 9 1 0 -1.200036 0.718126 1.683507 10 1 0 -3.301748 -0.471986 1.971614 11 7 0 -5.035291 -1.085408 0.062060 12 8 0 -5.382422 -1.480709 1.228505 13 8 0 -5.802654 -1.322121 -0.934885 14 1 0 -4.095971 -0.178442 -2.258164 15 1 0 -1.993817 1.014302 -2.577064 16 1 0 -0.015362 1.909063 -1.778274 17 6 0 2.042255 1.013079 0.177803 18 6 0 1.942642 -0.163748 0.929129 19 6 0 2.947299 -1.115733 0.900248 20 6 0 4.085707 -0.917942 0.110386 21 6 0 4.206705 0.252883 -0.637463 22 6 0 3.186730 1.204639 -0.589183 23 1 0 3.298257 2.115818 -1.167926 24 1 0 5.080371 0.440557 -1.245213 25 8 0 5.015806 -1.916347 0.142894 26 6 0 6.191790 -1.771204 -0.653769 27 1 0 6.776319 -2.672814 -0.487415 28 1 0 5.942462 -1.690003 -1.714477 29 1 0 6.771520 -0.897821 -0.344326 30 1 0 2.866980 -2.024467 1.484819 31 1 0 1.066591 -0.334370 1.543585 32 1 0 1.361012 2.971426 -0.253067 33 8 0 0.447960 2.341034 1.489418 34 1 0 1.216534 2.531755 2.042726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7264685 0.1276030 0.1204009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1411.3434836150 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.15D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.003156 0.002979 -0.000032 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2603 2334. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1698 345. Error on total polarization charges = 0.02448 SCF Done: E(RB3LYP) = -935.971909262 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411844 0.000606352 0.000388389 2 6 -0.000307223 -0.001109918 0.000531101 3 6 -0.000604463 0.000799837 -0.000274225 4 6 0.000339272 0.000079753 -0.000016964 5 6 -0.000372567 0.000164854 -0.000501703 6 6 0.000369799 -0.000068109 0.000342661 7 6 -0.000507759 -0.000273160 -0.000524995 8 6 0.000412186 -0.000483632 0.000322636 9 1 -0.000261113 0.000050479 -0.000130398 10 1 0.000093302 -0.000075838 0.000110884 11 7 -0.000266001 -0.000109666 -0.000104222 12 8 0.000572340 0.000489249 0.000052622 13 8 -0.000245207 -0.000238807 0.000054322 14 1 0.000073952 -0.000012234 0.000087694 15 1 0.000020614 -0.000104503 -0.000024299 16 1 0.000070117 0.000057823 0.000272374 17 6 -0.001211977 0.000274826 -0.000115100 18 6 0.000705138 -0.000259963 0.000599112 19 6 0.000204792 0.000688740 0.000238706 20 6 -0.001064566 -0.000218494 0.000057908 21 6 0.000873007 0.000391046 0.000005401 22 6 0.000195976 -0.000486240 -0.000567833 23 1 0.000148936 0.000075410 0.000159670 24 1 -0.000120450 -0.000068760 0.000061376 25 8 0.000294248 -0.000504528 -0.000286731 26 6 0.000179786 0.000422101 -0.000080273 27 1 0.000003294 0.000051669 -0.000098388 28 1 -0.000155648 0.000000673 0.000127150 29 1 0.000014028 -0.000166639 0.000035169 30 1 0.000016579 -0.000121241 -0.000081905 31 1 0.000066412 -0.000435658 -0.000207332 32 1 0.000012552 -0.000174279 0.000426113 33 8 0.000175244 0.000695604 -0.001368538 34 1 -0.000136445 0.000063254 0.000509619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368538 RMS 0.000395904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199976 RMS 0.000271788 Search for a local minimum. Step number 28 out of a maximum of 177 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 26 25 27 28 DE= -1.73D-04 DEPred=-1.34D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 4.3820D-01 1.3116D+00 Trust test= 1.29D+00 RLast= 4.37D-01 DXMaxT set to 4.38D-01 ITU= 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 -1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00314 0.00667 0.00851 0.01312 Eigenvalues --- 0.01395 0.01508 0.01574 0.01761 0.01814 Eigenvalues --- 0.01894 0.01955 0.01989 0.02035 0.02162 Eigenvalues --- 0.02184 0.02191 0.02195 0.02209 0.02218 Eigenvalues --- 0.02254 0.02284 0.02320 0.02356 0.02489 Eigenvalues --- 0.02845 0.06441 0.06616 0.08227 0.10055 Eigenvalues --- 0.10244 0.10713 0.15385 0.15794 0.15880 Eigenvalues --- 0.15955 0.15975 0.16001 0.16004 0.16022 Eigenvalues --- 0.16057 0.16103 0.16132 0.16308 0.16745 Eigenvalues --- 0.19948 0.21851 0.21873 0.22167 0.22586 Eigenvalues --- 0.22935 0.23023 0.23374 0.24119 0.24666 Eigenvalues --- 0.25006 0.25079 0.26586 0.28120 0.29012 Eigenvalues --- 0.30577 0.31291 0.34112 0.34211 0.34381 Eigenvalues --- 0.34872 0.34938 0.35309 0.35319 0.35553 Eigenvalues --- 0.35560 0.35795 0.35836 0.35871 0.35937 Eigenvalues --- 0.36428 0.36721 0.37741 0.38353 0.39431 Eigenvalues --- 0.42479 0.42649 0.42864 0.43497 0.46085 Eigenvalues --- 0.46524 0.47188 0.47896 0.48859 0.49151 Eigenvalues --- 0.50460 0.52171 0.52453 0.55314 0.68854 Eigenvalues --- 0.80520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 RFO step: Lambda=-3.00881214D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.24703770 RMS(Int)= 0.03434678 Iteration 2 RMS(Cart)= 0.12897604 RMS(Int)= 0.00519024 Iteration 3 RMS(Cart)= 0.00829136 RMS(Int)= 0.00002395 Iteration 4 RMS(Cart)= 0.00003599 RMS(Int)= 0.00001720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84527 0.00025 -0.00266 -0.00323 -0.00589 2.83938 R2 2.88260 0.00041 -0.00607 0.00211 -0.00396 2.87864 R3 2.07392 -0.00009 0.00217 -0.00002 0.00215 2.07607 R4 2.71757 0.00093 -0.00316 0.00663 0.00347 2.72103 R5 2.58352 -0.00057 -0.00054 -0.00101 -0.00155 2.58197 R6 2.05287 0.00001 0.00160 0.00013 0.00173 2.05460 R7 2.75562 -0.00034 0.00232 -0.00107 0.00125 2.75687 R8 2.75302 -0.00035 0.00283 -0.00013 0.00270 2.75572 R9 2.56227 -0.00032 -0.00022 -0.00027 -0.00049 2.56179 R10 2.05028 0.00005 0.00003 -0.00003 -0.00000 2.05028 R11 2.70296 -0.00004 0.00104 -0.00062 0.00042 2.70338 R12 2.04280 0.00008 -0.00002 -0.00007 -0.00008 2.04272 R13 2.69855 0.00012 0.00163 -0.00060 0.00103 2.69958 R14 2.57828 0.00009 -0.00368 0.00145 -0.00223 2.57605 R15 2.56770 -0.00024 -0.00057 -0.00023 -0.00080 2.56689 R16 2.04335 -0.00001 -0.00031 -0.00019 -0.00050 2.04285 R17 2.04043 0.00011 -0.00127 -0.00014 -0.00141 2.03902 R18 2.41808 0.00072 0.00272 -0.00129 0.00142 2.41950 R19 2.41913 0.00015 0.00371 -0.00135 0.00236 2.42149 R20 2.64517 0.00082 0.00223 0.00220 0.00444 2.64960 R21 2.62854 0.00017 -0.00265 -0.00187 -0.00452 2.62402 R22 2.61606 -0.00017 -0.00472 -0.00106 -0.00577 2.61029 R23 2.04766 -0.00039 0.00137 0.00010 0.00147 2.04913 R24 2.64492 0.00029 0.00426 0.00164 0.00590 2.65083 R25 2.04752 0.00002 -0.00010 -0.00012 -0.00022 2.04730 R26 2.63530 -0.00063 -0.00135 -0.00292 -0.00427 2.63103 R27 2.57929 0.00047 -0.00351 0.00136 -0.00215 2.57714 R28 2.63786 -0.00003 0.00345 0.00121 0.00466 2.64252 R29 2.04219 0.00009 -0.00024 -0.00000 -0.00024 2.04196 R30 2.05071 -0.00014 0.00006 -0.00082 -0.00075 2.04995 R31 2.69819 -0.00026 0.00222 -0.00202 0.00020 2.69840 R32 2.05472 0.00002 -0.00019 0.00003 -0.00016 2.05456 R33 2.06479 0.00016 -0.00077 0.00113 0.00035 2.06514 R34 2.06546 -0.00008 -0.00045 -0.00022 -0.00067 2.06479 R35 1.82555 -0.00050 -0.00003 -0.00093 -0.00096 1.82458 A1 1.95700 -0.00018 -0.00811 0.01036 0.00225 1.95925 A2 1.86612 -0.00031 0.00439 0.00124 0.00562 1.87174 A3 1.93333 0.00068 0.00521 0.00041 0.00561 1.93895 A4 1.85959 0.00031 -0.00235 -0.00221 -0.00458 1.85501 A5 1.95161 -0.00043 -0.00215 -0.00397 -0.00613 1.94548 A6 1.89142 -0.00009 0.00345 -0.00632 -0.00292 1.88850 A7 2.28947 -0.00120 0.02372 -0.00366 0.02004 2.30950 A8 1.95814 0.00090 -0.01984 0.00569 -0.01418 1.94396 A9 2.03358 0.00030 -0.00383 -0.00132 -0.00518 2.02840 A10 2.08021 0.00020 -0.00548 -0.00080 -0.00627 2.07394 A11 2.19968 -0.00022 0.00740 -0.00007 0.00733 2.20701 A12 2.00327 0.00002 -0.00196 0.00097 -0.00103 2.00224 A13 2.14571 -0.00004 0.00190 -0.00037 0.00151 2.14722 A14 2.05514 0.00000 -0.00149 0.00073 -0.00075 2.05438 A15 2.08233 0.00004 -0.00040 -0.00036 -0.00075 2.08158 A16 2.10603 0.00022 -0.00011 -0.00030 -0.00044 2.10559 A17 2.10548 -0.00004 -0.00197 -0.00101 -0.00298 2.10251 A18 2.07167 -0.00019 0.00209 0.00131 0.00341 2.07508 A19 2.06031 -0.00032 -0.00155 0.00073 -0.00084 2.05947 A20 2.11279 -0.00034 0.00143 0.00025 0.00168 2.11447 A21 2.11008 0.00066 0.00012 -0.00096 -0.00084 2.10924 A22 2.12037 0.00003 0.00217 -0.00025 0.00190 2.12227 A23 2.06542 -0.00015 -0.00097 0.00038 -0.00058 2.06484 A24 2.09739 0.00012 -0.00120 -0.00013 -0.00132 2.09607 A25 2.13065 0.00008 -0.00046 -0.00067 -0.00116 2.12949 A26 2.06846 -0.00025 -0.00141 -0.00001 -0.00141 2.06705 A27 2.08405 0.00017 0.00188 0.00071 0.00259 2.08665 A28 2.09959 0.00061 0.00218 -0.00341 -0.00124 2.09835 A29 2.10051 -0.00068 0.00046 -0.00211 -0.00165 2.09886 A30 2.08308 0.00007 -0.00264 0.00552 0.00286 2.08595 A31 2.12509 -0.00028 -0.01013 -0.00698 -0.01713 2.10796 A32 2.09746 0.00081 0.00670 0.00769 0.01438 2.11184 A33 2.06043 -0.00054 0.00340 -0.00050 0.00289 2.06332 A34 2.11216 0.00018 -0.00156 0.00132 -0.00026 2.11190 A35 2.08782 0.00021 -0.00296 0.00135 -0.00165 2.08617 A36 2.08321 -0.00039 0.00452 -0.00267 0.00181 2.08502 A37 2.10002 -0.00001 -0.00053 -0.00198 -0.00251 2.09752 A38 2.10796 0.00016 0.00112 0.00250 0.00361 2.11157 A39 2.07520 -0.00014 -0.00059 -0.00052 -0.00112 2.07408 A40 2.08501 -0.00008 0.00191 0.00115 0.00305 2.08806 A41 2.02355 -0.00005 -0.00144 -0.00111 -0.00254 2.02101 A42 2.17461 0.00013 -0.00046 -0.00003 -0.00049 2.17412 A43 2.08346 0.00029 -0.00171 0.00060 -0.00113 2.08233 A44 2.11476 -0.00004 -0.00080 0.00018 -0.00062 2.11414 A45 2.08491 -0.00024 0.00248 -0.00073 0.00176 2.08667 A46 2.12514 0.00016 -0.00164 -0.00031 -0.00196 2.12318 A47 2.08779 -0.00023 0.00142 -0.00182 -0.00040 2.08739 A48 2.07026 0.00007 0.00023 0.00213 0.00236 2.07262 A49 2.06417 -0.00010 -0.00109 -0.00031 -0.00139 2.06278 A50 1.84743 -0.00001 -0.00027 0.00054 0.00027 1.84770 A51 1.94042 -0.00010 -0.00139 -0.00001 -0.00140 1.93902 A52 1.93919 0.00021 -0.00261 0.00313 0.00052 1.93971 A53 1.91009 0.00011 0.00010 0.00002 0.00012 1.91021 A54 1.91149 -0.00010 0.00278 -0.00169 0.00108 1.91258 A55 1.91398 -0.00011 0.00142 -0.00195 -0.00053 1.91345 A56 1.87771 0.00009 -0.00376 0.00352 -0.00024 1.87748 D1 1.62203 -0.00020 0.19507 -0.01581 0.17925 1.80128 D2 -1.44786 -0.00019 0.19485 -0.02855 0.16631 -1.28155 D3 -2.62912 -0.00011 0.19050 -0.01212 0.17836 -2.45077 D4 0.58418 -0.00010 0.19027 -0.02485 0.16542 0.74959 D5 -0.57162 -0.00002 0.20003 -0.01874 0.18128 -0.39034 D6 2.64168 -0.00001 0.19980 -0.03148 0.16834 2.81002 D7 -1.37671 0.00005 0.29057 0.06997 0.36054 -1.01617 D8 1.74262 0.00000 0.28885 0.08129 0.37013 2.11275 D9 2.87051 0.00033 0.29107 0.06425 0.35533 -3.05735 D10 -0.29334 0.00028 0.28935 0.07557 0.36492 0.07158 D11 0.80691 0.00048 0.28952 0.07545 0.36496 1.17187 D12 -2.35694 0.00043 0.28780 0.08677 0.37456 -1.98239 D13 3.07606 0.00011 -0.10528 0.02782 -0.07747 2.99859 D14 0.87939 0.00014 -0.09698 0.01688 -0.08008 0.79931 D15 -1.16513 0.00007 -0.09500 0.02580 -0.06922 -1.23435 D16 -3.09881 0.00001 -0.00305 -0.01056 -0.01363 -3.11244 D17 0.05130 -0.00025 0.00233 -0.02484 -0.02253 0.02877 D18 -0.03142 0.00001 -0.00329 0.00285 -0.00042 -0.03185 D19 3.11869 -0.00025 0.00209 -0.01144 -0.00933 3.10936 D20 -3.14115 -0.00011 0.00135 0.00600 0.00738 -3.13377 D21 0.00240 -0.00011 -0.00291 0.00617 0.00329 0.00569 D22 -0.00714 0.00012 -0.00341 0.01871 0.01531 0.00817 D23 3.13641 0.00012 -0.00767 0.01889 0.01122 -3.13556 D24 3.13972 0.00020 -0.00668 -0.00082 -0.00747 3.13224 D25 0.00464 0.00023 -0.01010 -0.00475 -0.01482 -0.01018 D26 0.00632 -0.00005 -0.00150 -0.01455 -0.01604 -0.00972 D27 -3.12876 -0.00002 -0.00492 -0.01848 -0.02339 3.13104 D28 0.00479 -0.00011 0.00523 -0.00771 -0.00248 0.00231 D29 -3.13768 -0.00002 -0.00316 -0.00218 -0.00533 3.14018 D30 -3.13879 -0.00012 0.00955 -0.00789 0.00167 -3.13712 D31 0.00193 -0.00003 0.00116 -0.00235 -0.00118 0.00075 D32 -0.00114 0.00005 -0.00214 -0.00825 -0.01040 -0.01154 D33 -3.14049 0.00002 0.00511 -0.01494 -0.00983 3.13286 D34 3.14131 -0.00005 0.00608 -0.01368 -0.00759 3.13372 D35 0.00196 -0.00007 0.01333 -0.02037 -0.00702 -0.00507 D36 0.00040 0.00001 -0.00268 0.01229 0.00962 0.01001 D37 3.13849 0.00003 -0.00362 0.01260 0.00899 -3.13571 D38 3.13975 0.00004 -0.00992 0.01897 0.00906 -3.13437 D39 -0.00534 0.00005 -0.01086 0.01928 0.00843 0.00309 D40 3.13515 0.00002 -0.00195 0.00676 0.00481 3.13996 D41 -0.00699 0.00002 -0.00072 -0.00193 -0.00264 -0.00963 D42 -0.00414 -0.00000 0.00551 -0.00012 0.00539 0.00125 D43 3.13691 -0.00001 0.00674 -0.00881 -0.00206 3.13485 D44 -0.00326 -0.00001 0.00446 -0.00036 0.00411 0.00085 D45 3.13176 -0.00005 0.00790 0.00361 0.01153 -3.13990 D46 -3.14128 -0.00002 0.00541 -0.00067 0.00475 -3.13654 D47 -0.00626 -0.00006 0.00885 0.00329 0.01216 0.00590 D48 3.10900 0.00017 -0.00480 0.02457 0.01971 3.12871 D49 -0.03264 0.00006 0.00039 0.03461 0.03494 0.00230 D50 -0.01078 0.00019 -0.00316 0.01337 0.01022 -0.00056 D51 3.13076 0.00008 0.00203 0.02342 0.02545 -3.12697 D52 -3.10252 -0.00012 0.01015 -0.02712 -0.01706 -3.11958 D53 0.03999 -0.00009 0.00776 -0.02811 -0.02042 0.01957 D54 0.01762 -0.00017 0.00832 -0.01630 -0.00796 0.00966 D55 -3.12305 -0.00013 0.00593 -0.01729 -0.01133 -3.13437 D56 -0.00353 -0.00008 -0.00458 0.00029 -0.00429 -0.00783 D57 3.13960 -0.00010 0.00118 -0.00088 0.00032 3.13992 D58 3.13810 0.00003 -0.00974 -0.00973 -0.01951 3.11859 D59 -0.00194 0.00001 -0.00398 -0.01090 -0.01490 -0.01685 D60 0.01142 -0.00006 0.00727 -0.01144 -0.00417 0.00725 D61 -3.13523 -0.00007 0.00891 -0.00893 -0.00001 -3.13523 D62 -3.13169 -0.00004 0.00162 -0.01029 -0.00868 -3.14036 D63 0.00485 -0.00005 0.00326 -0.00778 -0.00452 0.00034 D64 -0.00477 0.00009 -0.00222 0.00859 0.00639 0.00161 D65 3.12565 0.00008 -0.00584 0.01308 0.00724 3.13289 D66 -3.14085 0.00010 -0.00401 0.00585 0.00184 -3.13900 D67 -0.01043 0.00009 -0.00764 0.01034 0.00270 -0.00773 D68 3.13223 0.00007 -0.00238 -0.00091 -0.00328 3.12895 D69 -0.01470 0.00006 -0.00063 0.00175 0.00112 -0.01358 D70 -0.00998 0.00002 -0.00567 0.00544 -0.00024 -0.01023 D71 3.13070 -0.00001 -0.00330 0.00642 0.00309 3.13379 D72 -3.14060 0.00003 -0.00209 0.00102 -0.00107 3.14152 D73 0.00008 -0.00000 0.00028 0.00200 0.00227 0.00235 D74 -3.12901 -0.00003 0.00130 -0.00738 -0.00608 -3.13508 D75 -1.05639 0.00004 0.00052 -0.00704 -0.00652 -1.06291 D76 1.08053 -0.00001 -0.00047 -0.00735 -0.00782 1.07271 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 1.197122 0.001800 NO RMS Displacement 0.344111 0.001200 NO Predicted change in Energy=-2.473010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454475 -0.510943 0.266666 2 6 0 0.678146 -0.700918 1.740266 3 6 0 1.479992 -0.056738 2.639659 4 6 0 1.494732 -0.516175 4.024221 5 6 0 2.250589 0.065383 4.987667 6 6 0 3.086260 1.185496 4.681845 7 6 0 3.108063 1.657679 3.333755 8 6 0 2.354148 1.077499 2.364171 9 1 0 2.397201 1.460001 1.356163 10 1 0 3.742064 2.500363 3.095959 11 7 0 3.842826 1.784534 5.644677 12 8 0 4.585915 2.784941 5.350930 13 8 0 3.808918 1.356243 6.851902 14 1 0 2.228694 -0.308487 6.001677 15 1 0 0.865811 -1.361894 4.281821 16 1 0 0.115811 -1.550321 2.120270 17 6 0 1.169507 -1.567043 -0.566313 18 6 0 2.559044 -1.731666 -0.476872 19 6 0 3.210249 -2.697885 -1.218735 20 6 0 2.483030 -3.540987 -2.071997 21 6 0 1.102385 -3.392818 -2.173574 22 6 0 0.463191 -2.401676 -1.422255 23 1 0 -0.611868 -2.289340 -1.513873 24 1 0 0.519563 -4.023699 -2.829250 25 8 0 3.214226 -4.467165 -2.755659 26 6 0 2.523160 -5.362627 -3.627188 27 1 0 3.285955 -6.007742 -4.056184 28 1 0 1.801328 -5.969881 -3.075400 29 1 0 2.011731 -4.819348 -4.425406 30 1 0 4.284128 -2.823801 -1.150545 31 1 0 3.129835 -1.100484 0.195164 32 1 0 -0.619639 -0.646722 0.080149 33 8 0 0.817821 0.820080 -0.145275 34 1 0 0.779713 0.847346 -1.109665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502537 0.000000 3 C 2.624707 1.366321 0.000000 4 C 3.898895 2.432570 1.458873 0.000000 5 C 5.083900 3.688552 2.474243 1.355639 0.000000 6 C 5.412763 4.243873 2.879890 2.420973 1.430569 7 C 4.599075 3.742551 2.464064 2.793782 2.450734 8 C 3.245217 2.522104 1.458264 2.456452 2.813865 9 H 2.974191 2.787877 2.188409 3.440677 3.892850 10 H 5.280257 4.633972 3.444408 3.874490 3.425228 11 N 6.758191 5.606880 4.243041 3.665062 2.433590 12 O 7.333581 6.360722 5.007284 4.713060 3.603014 13 O 7.622599 6.337387 5.016314 4.105750 2.751378 14 H 6.006596 4.551684 3.453563 2.119473 1.080959 15 H 4.124898 2.632795 2.185714 1.084962 2.110202 16 H 2.151941 1.087249 2.088432 2.568251 3.922977 17 C 1.523310 2.512352 3.557482 4.720498 5.888994 18 C 2.544056 3.084788 3.698986 4.782260 5.760705 19 C 3.818824 4.376654 4.985644 5.932237 6.861197 20 C 4.331922 5.084973 5.945232 6.876780 7.930877 21 C 3.831417 4.769114 5.868494 6.844098 8.034980 22 C 2.535232 3.597266 4.799142 5.855194 7.097061 23 H 2.733148 3.844039 5.158703 6.184850 7.483876 24 H 4.682775 5.652123 6.824088 7.760396 8.990064 25 O 5.692307 6.389809 7.181148 8.033290 9.023951 26 C 6.555943 7.344737 8.277319 9.115361 10.185937 27 H 7.544475 8.280209 9.138394 9.932710 10.942854 28 H 6.540903 7.225935 8.229849 8.957763 10.081632 29 H 6.557662 7.533619 8.536998 9.496356 10.607714 30 H 4.692978 5.085915 5.466760 6.315384 7.082395 31 H 2.740479 2.925367 3.128409 4.204361 5.010030 32 H 1.098610 2.107883 3.362681 4.476976 5.729663 33 O 1.439909 2.426563 2.993850 4.430404 5.382331 34 H 1.960871 3.244925 3.919845 5.359778 6.320791 6 7 8 9 10 6 C 0.000000 7 C 1.428558 0.000000 8 C 2.432954 1.358341 0.000000 9 H 3.407391 2.110752 1.079001 0.000000 10 H 2.161941 1.081028 2.118105 2.432674 0.000000 11 N 1.363189 2.428236 3.671210 4.537236 2.649251 12 O 2.292350 2.742948 4.100839 4.743849 2.424452 13 O 2.293586 3.599920 4.725864 5.675109 3.926906 14 H 2.170106 3.428835 3.894630 4.973605 4.315452 15 H 3.402883 3.878704 3.441390 4.343699 4.959449 16 H 4.782252 4.551635 3.460502 3.853653 5.523561 17 C 6.228449 5.419166 4.121251 3.790269 6.047651 18 C 5.949802 5.129323 4.000614 3.684148 5.663455 19 C 7.064903 6.301312 5.274812 4.957737 6.776517 20 C 8.265465 7.525886 6.405202 6.063789 8.049277 21 C 8.479002 7.736985 6.491669 6.138847 8.334594 22 C 7.550386 6.789208 5.478813 5.135421 7.429351 23 H 8.008592 7.274362 5.930605 5.599032 7.946605 24 H 9.494219 8.772743 7.507300 7.149418 9.383816 25 O 9.342666 8.637473 7.595768 7.259883 9.114082 26 C 10.594102 9.903611 8.797736 8.449727 10.416959 27 H 11.319703 10.649014 9.606761 9.265557 11.124254 28 H 10.631336 10.048109 8.919647 8.671618 10.658197 29 H 10.961513 10.166533 8.999355 8.544316 10.636876 30 H 7.178170 6.447925 5.594479 5.309900 6.831790 31 H 5.035663 4.178359 3.170156 2.905298 4.664283 32 H 6.185977 5.458203 4.127118 3.894588 6.166337 33 O 5.346066 4.248579 2.953622 2.271179 4.677621 34 H 6.243083 5.081519 3.820910 3.011963 5.403264 11 12 13 14 15 11 N 0.000000 12 O 1.280345 0.000000 13 O 1.281396 2.213102 0.000000 14 H 2.667135 3.943255 2.447717 0.000000 15 H 4.540926 5.672603 4.759776 2.434137 0.000000 16 H 6.118280 7.015234 6.668996 4.590397 2.295715 17 C 7.546927 8.100950 8.398929 6.770844 4.861966 18 C 7.175313 7.646648 8.050360 6.641247 5.064477 19 C 8.221840 8.666853 9.051494 7.668573 6.126775 20 C 9.474032 9.976941 10.265322 8.700457 6.909041 21 C 9.769342 10.340109 10.551688 8.810017 6.771465 22 C 8.881881 9.474909 9.683880 7.912851 5.812033 23 H 9.364058 9.994539 10.140011 8.275026 6.052583 24 H 10.797550 11.393339 11.553716 9.731865 7.600817 25 O 10.490211 10.963182 11.250377 9.744578 8.042629 26 C 11.780955 12.298147 12.514300 10.878698 9.016933 27 H 12.455375 12.941984 13.171488 11.608611 9.846995 28 H 11.846451 12.466109 12.500154 10.706416 8.731405 29 H 12.180752 12.650232 12.982507 11.363053 9.438375 30 H 8.222320 8.591755 9.040894 7.855310 6.582755 31 H 6.207163 6.618053 7.128031 5.929157 4.679199 32 H 7.535819 8.164267 8.335504 6.579658 4.513544 33 O 6.603360 6.947480 7.628540 6.406968 4.935837 34 H 7.475434 7.744724 8.533558 7.348924 5.827201 16 17 18 19 20 16 H 0.000000 17 C 2.885876 0.000000 18 C 3.570353 1.402110 0.000000 19 C 4.694827 2.422619 1.381307 0.000000 20 C 5.209758 2.808715 2.413265 1.402757 0.000000 21 C 4.775481 2.433361 2.785692 2.416142 1.392283 22 C 3.659913 1.388572 2.394841 2.770468 2.408308 23 H 3.779241 2.143100 3.382462 3.855203 3.384747 24 H 5.547825 3.402715 3.866081 3.404605 2.159084 25 O 6.471695 4.169510 3.620095 2.343609 1.363762 26 C 7.304948 5.060413 4.807250 3.656991 2.395537 27 H 8.250272 6.031447 5.623584 4.360275 3.265970 28 H 7.026269 5.106828 5.028812 4.017241 2.714969 29 H 7.558235 5.116583 5.042247 4.027380 2.719349 30 H 5.449298 3.409051 2.150003 1.083384 2.146482 31 H 3.604543 2.154161 1.084355 2.134775 3.393293 32 H 2.349355 2.113279 3.404614 4.534579 4.757632 33 O 3.353254 2.449350 3.106963 4.387722 5.050157 34 H 4.077015 2.505284 3.196521 4.299775 4.804669 21 22 23 24 25 21 C 0.000000 22 C 1.398361 0.000000 23 H 2.142786 1.084787 0.000000 24 H 1.080557 2.147970 2.453233 0.000000 25 O 2.439860 3.689500 4.574270 2.731902 0.000000 26 C 2.830502 4.227580 4.872329 2.538471 1.427931 27 H 3.892303 5.282924 5.956750 3.618662 2.017396 28 H 2.818344 4.153984 4.669931 2.343317 2.087264 29 H 2.816495 4.154760 4.664894 2.325368 2.087602 30 H 3.390259 3.853775 4.938465 4.292990 2.534112 31 H 3.869918 3.379369 4.281883 4.950332 4.477613 32 H 3.947870 2.551392 2.288921 4.600691 6.110328 33 O 4.684387 3.483698 3.685860 5.545708 6.364890 34 H 4.383493 3.279335 3.455239 5.172208 6.072905 26 27 28 29 30 26 C 0.000000 27 H 1.087229 0.000000 28 H 1.092826 1.779744 0.000000 29 H 1.092641 1.781081 1.786201 0.000000 30 H 3.959849 4.424541 4.446030 4.457657 0.000000 31 H 5.757107 6.494575 6.014362 6.035708 2.472478 32 H 6.772096 7.816869 6.644892 6.680938 5.504654 33 O 7.297791 8.246577 7.460327 7.179700 5.128715 34 H 6.923965 7.871178 7.168151 6.680076 5.075423 31 32 33 34 31 H 0.000000 32 H 3.778582 0.000000 33 O 3.024876 2.066063 0.000000 34 H 3.319593 2.367717 0.965528 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914427 1.888998 0.006963 2 6 0 -0.214212 1.376878 -0.842463 3 6 0 -1.419762 0.815223 -0.529372 4 6 0 -2.296159 0.381574 -1.612049 5 6 0 -3.512699 -0.177358 -1.399015 6 6 0 -4.004316 -0.368913 -0.069299 7 6 0 -3.169872 0.032464 1.018534 8 6 0 -1.949354 0.591255 0.810742 9 1 0 -1.345559 0.880861 1.656793 10 1 0 -3.534146 -0.115122 2.025581 11 7 0 -5.230236 -0.920605 0.156623 12 8 0 -5.652025 -1.085579 1.354188 13 8 0 -5.972466 -1.269775 -0.827832 14 1 0 -4.129131 -0.482730 -2.232821 15 1 0 -1.947067 0.520235 -2.629915 16 1 0 0.027775 1.436028 -1.900789 17 6 0 2.088260 0.919201 0.052561 18 6 0 1.916767 -0.393630 0.514057 19 6 0 2.974580 -1.281431 0.543216 20 6 0 4.243540 -0.881214 0.099037 21 6 0 4.432940 0.418359 -0.363228 22 6 0 3.351802 1.305162 -0.374787 23 1 0 3.511217 2.317701 -0.729915 24 1 0 5.401835 0.754620 -0.703487 25 8 0 5.220406 -1.830880 0.159972 26 6 0 6.528643 -1.482966 -0.294404 27 1 0 7.135731 -2.375421 -0.163894 28 1 0 6.516573 -1.202376 -1.350526 29 1 0 6.947028 -0.665613 0.297839 30 1 0 2.842075 -2.295301 0.901309 31 1 0 0.935984 -0.721703 0.840029 32 1 0 1.290145 2.805283 -0.468645 33 8 0 0.456249 2.224391 1.330188 34 1 0 1.234362 2.420907 1.866998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8487072 0.1192608 0.1139104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1404.8056243807 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.08D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999701 0.024243 0.003036 -0.000463 Ang= 2.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21418752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2144 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 6.96D-11 for 2106 2068. Error on total polarization charges = 0.02468 SCF Done: E(RB3LYP) = -935.971917199 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048808 0.000415733 -0.000041268 2 6 -0.000903351 -0.001703404 0.000421571 3 6 -0.000099207 0.000476449 -0.000665872 4 6 0.000266166 0.000308537 0.000434494 5 6 -0.000823981 -0.000046609 -0.000697964 6 6 0.000758189 0.000033561 0.000353746 7 6 -0.000757664 -0.000366456 -0.000737895 8 6 0.000087178 -0.000776298 0.000532135 9 1 -0.000331338 0.000223201 -0.000197987 10 1 0.000335393 -0.000037010 0.000095896 11 7 -0.001671768 -0.000380556 -0.000291586 12 8 0.000913058 0.000323058 0.000783152 13 8 0.000745241 0.000286667 -0.000096867 14 1 0.000294689 0.000240617 0.000148263 15 1 0.000018169 -0.000104996 -0.000007106 16 1 -0.000184952 0.000483757 0.000303793 17 6 0.001506147 0.000808950 0.001681495 18 6 -0.000283862 -0.000399649 0.000373806 19 6 0.000152549 -0.000227427 -0.000817887 20 6 0.000289246 0.000466961 0.000151949 21 6 -0.000040940 0.001243264 0.000090523 22 6 0.000159554 -0.001082768 -0.000876503 23 1 -0.000148721 -0.000163130 0.000249157 24 1 -0.000332312 -0.000029748 0.000234209 25 8 0.000189176 -0.000519939 -0.000298015 26 6 0.000186772 -0.000086133 0.000244824 27 1 0.000050252 0.000084627 -0.000113916 28 1 -0.000076630 0.000015398 -0.000021434 29 1 0.000036005 -0.000057407 -0.000157537 30 1 0.000044874 -0.000167163 0.000001721 31 1 -0.000137512 -0.000243367 -0.000498128 32 1 -0.000266788 0.000286282 0.000474995 33 8 0.000488849 0.000705726 -0.001408157 34 1 -0.000413673 -0.000010726 0.000352394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703404 RMS 0.000546919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722651 RMS 0.000439531 Search for a local minimum. Step number 29 out of a maximum of 177 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 28 29 DE= -7.94D-06 DEPred=-2.47D-04 R= 3.21D-02 Trust test= 3.21D-02 RLast= 1.00D+00 DXMaxT set to 2.19D-01 ITU= -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 1 ITU= -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00086 0.00315 0.00632 0.00881 0.01311 Eigenvalues --- 0.01399 0.01508 0.01599 0.01761 0.01807 Eigenvalues --- 0.01893 0.01958 0.01992 0.02050 0.02161 Eigenvalues --- 0.02185 0.02194 0.02197 0.02208 0.02228 Eigenvalues --- 0.02264 0.02284 0.02317 0.02372 0.02458 Eigenvalues --- 0.02840 0.06402 0.06633 0.08251 0.10065 Eigenvalues --- 0.10283 0.10714 0.15397 0.15773 0.15876 Eigenvalues --- 0.15956 0.15975 0.16001 0.16004 0.16024 Eigenvalues --- 0.16058 0.16098 0.16157 0.16258 0.16738 Eigenvalues --- 0.20261 0.21854 0.21876 0.22174 0.22591 Eigenvalues --- 0.22908 0.22973 0.23436 0.24150 0.24832 Eigenvalues --- 0.25006 0.25077 0.26344 0.28131 0.28643 Eigenvalues --- 0.30555 0.31321 0.34125 0.34208 0.34375 Eigenvalues --- 0.34901 0.34951 0.35309 0.35316 0.35554 Eigenvalues --- 0.35565 0.35780 0.35809 0.35848 0.35927 Eigenvalues --- 0.36436 0.36669 0.37659 0.38346 0.39392 Eigenvalues --- 0.42426 0.42523 0.42872 0.43459 0.46150 Eigenvalues --- 0.46500 0.47190 0.47913 0.48871 0.49203 Eigenvalues --- 0.50460 0.52060 0.52235 0.55290 0.68769 Eigenvalues --- 0.80472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 RFO step: Lambda=-4.73132639D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63084 -0.46331 0.83247 Iteration 1 RMS(Cart)= 0.21708688 RMS(Int)= 0.01293925 Iteration 2 RMS(Cart)= 0.04498587 RMS(Int)= 0.00053838 Iteration 3 RMS(Cart)= 0.00094527 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83938 0.00032 0.00328 0.00216 0.00544 2.84483 R2 2.87864 0.00086 0.00399 0.00162 0.00561 2.88424 R3 2.07607 0.00014 -0.00170 0.00035 -0.00134 2.07473 R4 2.72103 0.00096 0.00004 0.00414 0.00417 2.72521 R5 2.58197 -0.00031 0.00080 -0.00008 0.00072 2.58269 R6 2.05460 -0.00018 -0.00130 -0.00016 -0.00146 2.05314 R7 2.75687 0.00013 -0.00143 -0.00128 -0.00271 2.75417 R8 2.75572 -0.00062 -0.00218 -0.00192 -0.00409 2.75163 R9 2.56179 -0.00024 0.00027 -0.00021 0.00006 2.56185 R10 2.05028 0.00007 -0.00001 0.00028 0.00027 2.05055 R11 2.70338 0.00001 -0.00059 -0.00048 -0.00107 2.70231 R12 2.04272 0.00005 0.00004 0.00045 0.00048 2.04320 R13 2.69958 0.00026 -0.00106 0.00033 -0.00073 2.69886 R14 2.57605 0.00037 0.00235 -0.00022 0.00213 2.57819 R15 2.56689 -0.00017 0.00053 -0.00069 -0.00015 2.56674 R16 2.04285 0.00014 0.00031 0.00013 0.00044 2.04329 R17 2.03902 0.00025 0.00105 -0.00062 0.00043 2.03944 R18 2.41950 0.00060 -0.00166 0.00135 -0.00030 2.41920 R19 2.42149 -0.00020 -0.00242 0.00094 -0.00148 2.42001 R20 2.64960 0.00024 -0.00256 0.00029 -0.00226 2.64734 R21 2.62402 0.00067 0.00277 0.00281 0.00559 2.62961 R22 2.61029 0.00075 0.00409 0.00047 0.00457 2.61486 R23 2.04913 -0.00052 -0.00111 -0.00156 -0.00268 2.04646 R24 2.65083 -0.00045 -0.00395 -0.00027 -0.00423 2.64660 R25 2.04730 0.00006 0.00012 0.00014 0.00026 2.04756 R26 2.63103 0.00027 0.00214 0.00046 0.00258 2.63361 R27 2.57714 0.00076 0.00226 -0.00049 0.00177 2.57890 R28 2.64252 -0.00066 -0.00316 -0.00119 -0.00436 2.63816 R29 2.04196 0.00005 0.00019 0.00041 0.00059 2.04255 R30 2.04995 0.00011 0.00025 0.00001 0.00026 2.05021 R31 2.69840 -0.00004 -0.00100 0.00140 0.00040 2.69879 R32 2.05456 0.00003 0.00014 -0.00000 0.00014 2.05470 R33 2.06514 0.00003 0.00019 -0.00039 -0.00020 2.06494 R34 2.06479 0.00007 0.00044 -0.00047 -0.00003 2.06476 R35 1.82458 -0.00034 0.00037 -0.00079 -0.00042 1.82416 A1 1.95925 0.00073 0.00255 0.01078 0.01332 1.97258 A2 1.87174 -0.00094 -0.00390 -0.00798 -0.01188 1.85986 A3 1.93895 0.00100 -0.00424 0.00148 -0.00278 1.93616 A4 1.85501 0.00068 0.00267 -0.00074 0.00196 1.85698 A5 1.94548 -0.00137 0.00316 -0.00445 -0.00131 1.94418 A6 1.88850 -0.00013 -0.00036 0.00024 -0.00011 1.88840 A7 2.30950 -0.00152 -0.01727 -0.00714 -0.02444 2.28507 A8 1.94396 0.00107 0.01349 0.00554 0.01901 1.96297 A9 2.02840 0.00046 0.00351 0.00261 0.00609 2.03449 A10 2.07394 0.00073 0.00459 0.00420 0.00881 2.08275 A11 2.20701 -0.00059 -0.00579 -0.00320 -0.00898 2.19803 A12 2.00224 -0.00015 0.00119 -0.00100 0.00016 2.00241 A13 2.14722 -0.00008 -0.00135 0.00018 -0.00119 2.14602 A14 2.05438 0.00003 0.00090 -0.00058 0.00034 2.05472 A15 2.08158 0.00005 0.00044 0.00040 0.00086 2.08244 A16 2.10559 0.00037 0.00021 0.00135 0.00152 2.10712 A17 2.10251 0.00022 0.00192 0.00003 0.00197 2.10448 A18 2.07508 -0.00059 -0.00213 -0.00138 -0.00349 2.07159 A19 2.05947 -0.00052 0.00096 -0.00202 -0.00110 2.05837 A20 2.11447 -0.00037 -0.00121 -0.00153 -0.00273 2.11174 A21 2.10924 0.00089 0.00026 0.00354 0.00382 2.11307 A22 2.12227 0.00010 -0.00160 0.00031 -0.00132 2.12095 A23 2.06484 -0.00025 0.00062 -0.00212 -0.00149 2.06335 A24 2.09607 0.00015 0.00099 0.00182 0.00282 2.09888 A25 2.12949 0.00028 0.00062 0.00139 0.00198 2.13147 A26 2.06705 -0.00026 0.00111 -0.00112 -0.00001 2.06703 A27 2.08665 -0.00001 -0.00174 -0.00027 -0.00201 2.08464 A28 2.09835 0.00115 -0.00045 0.00565 0.00518 2.10354 A29 2.09886 0.00023 0.00042 -0.00262 -0.00222 2.09664 A30 2.08595 -0.00137 0.00004 -0.00296 -0.00294 2.08301 A31 2.10796 0.00172 0.01054 0.00674 0.01721 2.12517 A32 2.11184 -0.00085 -0.00809 -0.00322 -0.01139 2.10045 A33 2.06332 -0.00086 -0.00248 -0.00328 -0.00578 2.05754 A34 2.11190 0.00034 0.00074 0.00169 0.00241 2.11431 A35 2.08617 -0.00003 0.00184 0.00035 0.00211 2.08828 A36 2.08502 -0.00030 -0.00255 -0.00183 -0.00445 2.08056 A37 2.09752 0.00011 0.00115 0.00061 0.00177 2.09929 A38 2.11157 0.00007 -0.00180 0.00019 -0.00161 2.10996 A39 2.07408 -0.00018 0.00066 -0.00081 -0.00015 2.07393 A40 2.08806 -0.00040 -0.00192 -0.00142 -0.00335 2.08471 A41 2.02101 -0.00016 0.00154 0.00112 0.00266 2.02367 A42 2.17412 0.00056 0.00037 0.00030 0.00068 2.17480 A43 2.08233 0.00040 0.00113 0.00073 0.00185 2.08418 A44 2.11414 0.00013 0.00056 -0.00026 0.00031 2.11445 A45 2.08667 -0.00053 -0.00168 -0.00048 -0.00216 2.08452 A46 2.12318 0.00042 0.00141 0.00158 0.00300 2.12618 A47 2.08739 -0.00025 -0.00044 -0.00023 -0.00067 2.08672 A48 2.07262 -0.00017 -0.00097 -0.00136 -0.00233 2.07029 A49 2.06278 0.00075 0.00097 -0.00088 0.00009 2.06287 A50 1.84770 -0.00008 0.00001 -0.00059 -0.00058 1.84712 A51 1.93902 0.00009 0.00109 -0.00090 0.00020 1.93922 A52 1.93971 0.00010 0.00089 -0.00148 -0.00059 1.93912 A53 1.91021 0.00009 -0.00009 0.00102 0.00093 1.91114 A54 1.91258 -0.00017 -0.00156 0.00146 -0.00010 1.91248 A55 1.91345 -0.00003 -0.00040 0.00053 0.00014 1.91359 A56 1.87748 -0.00022 0.00165 -0.00225 -0.00059 1.87688 D1 1.80128 -0.00057 -0.14737 -0.01553 -0.16284 1.63843 D2 -1.28155 -0.00074 -0.14250 -0.03810 -0.18061 -1.46215 D3 -2.45077 0.00008 -0.14513 -0.01538 -0.16050 -2.61127 D4 0.74959 -0.00009 -0.14026 -0.03795 -0.17826 0.57133 D5 -0.39034 -0.00009 -0.15018 -0.01906 -0.16921 -0.55955 D6 2.81002 -0.00026 -0.14531 -0.04163 -0.18697 2.62305 D7 -1.01617 -0.00067 -0.25404 0.00186 -0.25221 -1.26838 D8 2.11275 -0.00027 -0.25687 0.02402 -0.23281 1.87994 D9 -3.05735 -0.00034 -0.25232 0.00615 -0.24622 2.97962 D10 0.07158 0.00006 -0.25515 0.02831 -0.22682 -0.15525 D11 1.17187 0.00014 -0.25524 0.00869 -0.24657 0.92531 D12 -1.98239 0.00055 -0.25806 0.03085 -0.22717 -2.20956 D13 2.99859 0.00068 0.07242 0.00117 0.07359 3.07218 D14 0.79931 0.00000 0.06993 -0.01078 0.05915 0.85846 D15 -1.23435 0.00003 0.06510 -0.00752 0.05757 -1.17678 D16 -3.11244 -0.00022 0.00630 -0.00557 0.00076 -3.11167 D17 0.02877 -0.00033 0.00735 -0.00951 -0.00212 0.02666 D18 -0.03185 -0.00003 0.00152 0.01792 0.01940 -0.01245 D19 3.10936 -0.00014 0.00257 0.01398 0.01652 3.12588 D20 -3.13377 -0.00012 -0.00329 -0.01534 -0.01866 3.13076 D21 0.00569 -0.00007 -0.00000 -0.01486 -0.01489 -0.00920 D22 0.00817 -0.00002 -0.00423 -0.01186 -0.01609 -0.00792 D23 -3.13556 0.00003 -0.00095 -0.01138 -0.01232 3.13530 D24 3.13224 0.00024 0.00554 0.01483 0.02034 -3.13060 D25 -0.01018 0.00023 0.00968 0.02201 0.03167 0.02149 D26 -0.00972 0.00013 0.00654 0.01104 0.01758 0.00786 D27 3.13104 0.00012 0.01068 0.01822 0.02891 -3.12323 D28 0.00231 -0.00012 -0.00126 0.00071 -0.00056 0.00175 D29 3.14018 0.00006 0.00329 -0.00008 0.00319 -3.13982 D30 -3.13712 -0.00018 -0.00459 0.00022 -0.00438 -3.14150 D31 0.00075 0.00000 -0.00005 -0.00057 -0.00063 0.00012 D32 -0.01154 0.00017 0.00473 0.01169 0.01642 0.00488 D33 3.13286 0.00019 0.00150 0.01532 0.01683 -3.13350 D34 3.13372 -0.00001 0.00027 0.01247 0.01273 -3.13674 D35 -0.00507 0.00000 -0.00296 0.01610 0.01314 0.00807 D36 0.01001 -0.00007 -0.00244 -0.01249 -0.01492 -0.00491 D37 -3.13571 0.00004 -0.00181 -0.01208 -0.01389 3.13359 D38 -3.13437 -0.00008 0.00079 -0.01613 -0.01534 3.13347 D39 0.00309 0.00003 0.00141 -0.01571 -0.01431 -0.01122 D40 3.13996 -0.00035 -0.00096 0.00158 0.00062 3.14058 D41 -0.00963 0.00042 0.00127 0.01121 0.01248 0.00285 D42 0.00125 -0.00034 -0.00428 0.00533 0.00105 0.00230 D43 3.13485 0.00043 -0.00205 0.01496 0.01291 -3.13543 D44 0.00085 -0.00009 -0.00337 0.00080 -0.00257 -0.00172 D45 -3.13990 -0.00008 -0.00754 -0.00646 -0.01401 3.12928 D46 -3.13654 -0.00020 -0.00401 0.00039 -0.00361 -3.14015 D47 0.00590 -0.00019 -0.00817 -0.00687 -0.01505 -0.00916 D48 3.12871 0.00063 -0.00528 0.01970 0.01458 -3.13989 D49 0.00230 0.00029 -0.01306 0.00411 -0.00885 -0.00655 D50 -0.00056 0.00024 -0.00246 -0.00185 -0.00431 -0.00487 D51 -3.12697 -0.00011 -0.01024 -0.01744 -0.02774 3.12847 D52 -3.11958 -0.00067 0.00207 -0.01482 -0.01254 -3.13213 D53 0.01957 -0.00055 0.00431 -0.01655 -0.01206 0.00751 D54 0.00966 -0.00025 -0.00052 0.00685 0.00628 0.01594 D55 -3.13437 -0.00014 0.00171 0.00513 0.00676 -3.12761 D56 -0.00783 -0.00010 0.00349 -0.00539 -0.00188 -0.00970 D57 3.13992 -0.00009 -0.00061 -0.00273 -0.00335 3.13657 D58 3.11859 0.00025 0.01126 0.01021 0.02151 3.14010 D59 -0.01685 0.00026 0.00716 0.01287 0.02004 0.00319 D60 0.00725 -0.00004 -0.00149 0.00774 0.00623 0.01348 D61 -3.13523 0.00003 -0.00371 0.00828 0.00455 -3.13068 D62 -3.14036 -0.00005 0.00253 0.00514 0.00767 -3.13270 D63 0.00034 0.00003 0.00031 0.00567 0.00599 0.00632 D64 0.00161 0.00003 -0.00143 -0.00285 -0.00430 -0.00269 D65 3.13289 0.00017 -0.00024 -0.00370 -0.00392 3.12897 D66 -3.13900 -0.00005 0.00099 -0.00343 -0.00247 -3.14147 D67 -0.00773 0.00008 0.00218 -0.00428 -0.00208 -0.00981 D68 3.12895 0.00005 0.00220 0.01153 0.01372 -3.14051 D69 -0.01358 0.00013 -0.00015 0.01209 0.01194 -0.00164 D70 -0.01023 0.00011 0.00245 -0.00454 -0.00205 -0.01227 D71 3.13379 0.00000 0.00023 -0.00283 -0.00253 3.13126 D72 3.14152 -0.00002 0.00126 -0.00371 -0.00244 3.13908 D73 0.00235 -0.00014 -0.00095 -0.00200 -0.00292 -0.00057 D74 -3.13508 -0.00008 0.00170 -0.00550 -0.00380 -3.13888 D75 -1.06291 0.00003 0.00219 -0.00511 -0.00292 -1.06583 D76 1.07271 0.00012 0.00308 -0.00610 -0.00302 1.06970 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.863415 0.001800 NO RMS Displacement 0.249236 0.001200 NO Predicted change in Energy=-2.258163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365557 -0.435614 0.229481 2 6 0 0.501744 -0.619929 1.717354 3 6 0 1.367169 -0.058070 2.613580 4 6 0 1.298581 -0.451509 4.015235 5 6 0 2.128215 0.049268 4.963272 6 6 0 3.130665 1.010655 4.623073 7 6 0 3.223205 1.427063 3.260091 8 6 0 2.393974 0.927842 2.307186 9 1 0 2.485902 1.274685 1.289356 10 1 0 3.974604 2.159463 2.999106 11 7 0 3.974569 1.511169 5.571058 12 8 0 4.869530 2.370722 5.256284 13 8 0 3.880004 1.120074 6.786818 14 1 0 2.044325 -0.271211 5.992486 15 1 0 0.545988 -1.179930 4.298891 16 1 0 -0.196216 -1.353926 2.110459 17 6 0 1.142050 -1.475121 -0.574262 18 6 0 2.540046 -1.447180 -0.660208 19 6 0 3.230944 -2.395060 -1.394292 20 6 0 2.539063 -3.414402 -2.060401 21 6 0 1.147784 -3.456682 -1.991053 22 6 0 0.468052 -2.483793 -1.255924 23 1 0 -0.615511 -2.523332 -1.218644 24 1 0 0.585498 -4.224188 -2.503939 25 8 0 3.308425 -4.308634 -2.746569 26 6 0 2.651904 -5.367460 -3.444746 27 1 0 3.442586 -5.950993 -3.910077 28 1 0 2.087093 -6.001535 -2.757013 29 1 0 1.983967 -4.975656 -4.215574 30 1 0 4.311993 -2.366901 -1.461802 31 1 0 3.092616 -0.667406 -0.150920 32 1 0 -0.695165 -0.588489 -0.009020 33 8 0 0.725636 0.905807 -0.158636 34 1 0 0.682207 0.951476 -1.121881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505418 0.000000 3 C 2.613368 1.366700 0.000000 4 C 3.899066 2.437945 1.457442 0.000000 5 C 5.074529 3.691777 2.472199 1.355671 0.000000 6 C 5.388985 4.244200 2.879262 2.421554 1.430002 7 C 4.562928 3.738524 2.463425 2.793466 2.449111 8 C 3.207857 2.514763 1.456100 2.453554 2.810215 9 H 2.923067 2.776621 2.186633 3.438007 3.889375 10 H 5.237411 4.629111 3.444532 3.874377 3.423452 11 N 6.734046 5.608309 4.243551 3.665188 2.432197 12 O 7.309586 6.367541 5.014923 4.717719 3.604138 13 O 7.600669 6.335592 5.011814 4.100645 2.746036 14 H 6.004791 4.558280 3.452677 2.120887 1.081215 15 H 4.140853 2.641949 2.184762 1.085106 2.110870 16 H 2.167248 1.086476 2.092020 2.583978 3.938334 17 C 1.526277 2.528409 3.495862 4.704867 5.827570 18 C 2.557971 3.239108 3.744724 4.938863 5.833737 19 C 3.832299 4.503551 4.999822 6.064191 6.899955 20 C 4.340607 5.121639 5.872342 6.872473 7.842053 21 C 3.830079 4.713472 5.727245 6.717835 7.849559 22 C 2.532187 3.509345 4.654633 5.710085 6.917437 23 H 2.723624 3.673048 4.969354 5.945560 7.236186 24 H 4.676885 5.551307 6.645040 7.565793 8.740803 25 O 5.702424 6.435108 7.111046 8.039831 8.934532 26 C 6.561283 7.335497 8.157419 9.036005 10.015487 27 H 7.551388 8.290765 9.032829 9.881885 10.791989 28 H 6.546932 7.176000 8.042782 8.791354 9.809012 29 H 6.556657 7.507928 8.438035 9.417212 10.465270 30 H 4.707937 5.260888 5.532760 6.538143 7.203356 31 H 2.763202 3.194577 3.315256 4.541148 5.253442 32 H 1.097900 2.100939 3.378254 4.493152 5.753425 33 O 1.442118 2.428443 3.004298 4.426260 5.379110 34 H 1.962260 3.250097 3.929633 5.360806 6.319335 6 7 8 9 10 6 C 0.000000 7 C 1.428173 0.000000 8 C 2.431646 1.358260 0.000000 9 H 3.405744 2.109651 1.079226 0.000000 10 H 2.160847 1.081261 2.119914 2.433580 0.000000 11 N 1.364318 2.431500 3.673065 4.539276 2.652399 12 O 2.296604 2.754209 4.111868 4.755996 2.437288 13 O 2.292439 3.600477 4.723594 5.673580 3.928873 14 H 2.167628 3.426350 3.891197 4.970333 4.312132 15 H 3.403574 3.878532 3.438698 4.341164 4.959476 16 H 4.792974 4.554996 3.457492 3.844159 5.525336 17 C 6.094749 5.239860 3.955286 3.583356 5.831169 18 C 5.856863 4.908841 3.803616 3.348474 5.334455 19 C 6.915029 6.022621 5.044119 4.606960 6.371708 20 C 8.037409 7.226027 6.160516 5.762919 7.663378 21 C 8.224085 7.465443 6.265134 5.910793 8.027060 22 C 7.339161 6.578757 5.295676 4.967527 7.208399 23 H 7.787718 7.099325 5.779194 5.507609 7.796611 24 H 9.201943 8.492242 7.277426 6.945375 9.084082 25 O 9.090548 8.305748 7.334668 6.938205 8.677146 26 C 10.295595 9.562780 8.531242 8.158270 9.996367 27 H 11.017100 10.290536 9.331255 8.953199 10.667678 28 H 10.233549 9.627064 8.588164 8.335199 10.163538 29 H 10.736504 9.920488 8.807145 8.344037 10.340415 30 H 7.058975 6.154339 5.360914 4.915753 6.364079 31 H 5.060469 4.004853 3.012508 2.492833 4.323397 32 H 6.216954 5.486634 4.148115 3.908502 6.197323 33 O 5.353494 4.265824 2.977267 2.308959 4.700935 34 H 6.245233 5.087684 3.832650 3.028505 5.411252 11 12 13 14 15 11 N 0.000000 12 O 1.280184 0.000000 13 O 1.280614 2.210389 0.000000 14 H 2.660888 3.937460 2.436464 0.000000 15 H 4.540440 5.675980 4.753469 2.437016 0.000000 16 H 6.130249 7.030718 6.678666 4.611119 2.317407 17 C 7.396354 7.917063 8.271453 6.736889 4.918339 18 C 7.045450 7.416721 7.990275 6.773993 5.351669 19 C 8.020456 8.344328 8.927935 7.777100 6.410763 20 C 9.195711 9.614188 10.031595 8.658718 7.028927 21 C 9.479229 10.016682 10.269506 8.642216 6.716336 22 C 8.652345 9.238408 9.450660 7.740775 5.706322 23 H 9.134883 9.796026 9.877828 8.009193 5.796292 24 H 10.468319 11.048386 11.213077 9.483851 7.453024 25 O 10.173337 10.540233 10.985584 9.709264 8.188917 26 C 11.417080 11.853492 12.177079 10.742544 9.051752 27 H 12.077201 12.462315 12.830234 11.501122 9.926756 28 H 11.373657 11.918456 12.042283 10.459072 8.683817 29 H 11.908802 12.329308 12.720280 11.240104 9.432468 30 H 8.038308 8.239454 8.965788 8.068497 6.984074 31 H 6.185876 6.451783 7.207447 6.244784 5.152555 32 H 7.573127 8.212563 8.368679 6.604812 4.521987 33 O 6.614486 6.974181 7.631205 6.400048 4.924645 34 H 7.479862 7.760729 8.532400 7.346056 5.826338 16 17 18 19 20 16 H 0.000000 17 C 3.002228 0.000000 18 C 3.895180 1.400915 0.000000 19 C 5.011254 2.425328 1.383726 0.000000 20 C 5.396609 2.814439 2.414644 1.400521 0.000000 21 C 4.801075 2.435963 2.783459 2.413032 1.393648 22 C 3.612532 1.391530 2.392197 2.767778 2.408798 23 H 3.553343 2.145459 3.380458 3.852600 3.384361 24 H 5.490187 3.404522 3.864114 3.402266 2.160763 25 O 6.678587 4.176230 3.623704 2.344445 1.364696 26 C 7.421627 5.066522 4.809861 3.657159 2.396577 27 H 8.403616 6.037678 5.626772 4.361035 3.266795 28 H 7.106762 5.113310 5.034274 4.021452 2.717132 29 H 7.608470 5.120715 5.039841 4.021699 2.718532 30 H 5.840472 3.410504 2.151334 1.083521 2.144495 31 H 4.049884 2.153214 1.082938 2.133049 3.390947 32 H 2.308038 2.116832 3.409984 4.538394 4.759641 33 O 3.332416 2.452543 3.013338 4.324251 5.056623 34 H 4.066267 2.529765 3.068918 4.215397 4.836282 21 22 23 24 25 21 C 0.000000 22 C 1.396053 0.000000 23 H 2.139385 1.084925 0.000000 24 H 1.080872 2.144834 2.446900 0.000000 25 O 2.442334 3.690500 4.573744 2.735020 0.000000 26 C 2.833138 4.227965 4.870380 2.542091 1.428140 27 H 3.894914 5.283357 5.954899 3.622435 2.017199 28 H 2.818736 4.153201 4.665678 2.340470 2.087505 29 H 2.820457 4.155347 4.663987 2.334548 2.087362 30 H 3.388207 3.851225 4.935980 4.292125 2.535371 31 H 3.866332 3.377667 4.281904 4.947023 4.476886 32 H 3.943533 2.549514 2.283233 4.591626 6.112478 33 O 4.750503 3.572083 3.831617 5.642423 6.368563 34 H 4.517087 3.444546 3.710488 5.357885 6.099622 26 27 28 29 30 26 C 0.000000 27 H 1.087300 0.000000 28 H 1.092721 1.780301 0.000000 29 H 1.092623 1.781062 1.786186 0.000000 30 H 3.961227 4.426696 4.454023 4.450682 0.000000 31 H 5.756217 6.493846 6.021274 6.025905 2.468517 32 H 6.770942 7.816373 6.677837 6.642295 5.508627 33 O 7.339136 8.274711 7.504433 7.254913 5.027010 34 H 7.014582 7.939635 7.279542 6.811491 4.929759 31 32 33 34 31 H 0.000000 32 H 3.791260 0.000000 33 O 2.842122 2.067361 0.000000 34 H 3.061636 2.346722 0.965304 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920277 1.999645 0.228243 2 6 0 -0.231695 1.671001 -0.683478 3 6 0 -1.401227 1.005574 -0.444166 4 6 0 -2.339436 0.794294 -1.539273 5 6 0 -3.513716 0.134106 -1.387405 6 6 0 -3.894911 -0.395622 -0.115011 7 6 0 -3.004578 -0.201199 0.984619 8 6 0 -1.827167 0.459642 0.836756 9 1 0 -1.184976 0.597367 1.693115 10 1 0 -3.291735 -0.593274 1.950509 11 7 0 -5.071026 -1.069054 0.041851 12 8 0 -5.402869 -1.540518 1.184861 13 8 0 -5.852830 -1.238835 -0.958114 14 1 0 -4.180763 -0.002081 -2.227361 15 1 0 -2.073049 1.186939 -2.515143 16 1 0 -0.060695 2.001378 -1.704282 17 6 0 2.039414 0.963289 0.173293 18 6 0 1.897402 -0.306598 0.747560 19 6 0 2.921305 -1.235694 0.691904 20 6 0 4.123536 -0.923767 0.044755 21 6 0 4.286116 0.335998 -0.528668 22 6 0 3.246212 1.264168 -0.450777 23 1 0 3.390275 2.244306 -0.893085 24 1 0 5.206581 0.609972 -1.024617 25 8 0 5.067556 -1.909179 0.031262 26 6 0 6.312739 -1.641883 -0.615001 27 1 0 6.902423 -2.549297 -0.509668 28 1 0 6.166656 -1.422850 -1.675531 29 1 0 6.833605 -0.809156 -0.136369 30 1 0 2.808808 -2.215107 1.141473 31 1 0 0.974646 -0.566657 1.251192 32 1 0 1.350981 2.940632 -0.138392 33 8 0 0.463842 2.209785 1.579987 34 1 0 1.243204 2.353479 2.131132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7551893 0.1256112 0.1185045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.6813970597 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.33D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998517 -0.054341 -0.003137 -0.000064 Ang= -6.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2172 465. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2415 1589. Error on total polarization charges = 0.02451 SCF Done: E(RB3LYP) = -935.972064893 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344706 -0.000116056 -0.000344581 2 6 -0.000277168 0.000243994 0.000157204 3 6 0.000495526 -0.000250538 -0.000288262 4 6 -0.000351394 0.000049908 0.000161573 5 6 -0.000351798 -0.000332571 0.000072687 6 6 0.000206380 0.000323820 -0.000127372 7 6 0.000113301 0.000142042 0.000237846 8 6 0.000214852 0.000120800 0.000300836 9 1 -0.000034412 0.000117402 -0.000393619 10 1 0.000135234 -0.000019628 -0.000115921 11 7 -0.000012507 -0.000561941 0.000462353 12 8 -0.000251333 -0.000034611 -0.000334730 13 8 0.000066196 0.000307644 -0.000004857 14 1 0.000155395 -0.000009360 -0.000094702 15 1 0.000040460 -0.000007750 0.000044752 16 1 0.000376454 -0.000163658 -0.000165659 17 6 -0.001217323 0.000413380 -0.000812335 18 6 0.000350851 0.000106959 0.000156551 19 6 -0.000036568 0.000022723 0.000467926 20 6 -0.000668219 0.000006152 0.000140055 21 6 0.000533822 -0.000084574 -0.000087565 22 6 0.000241119 0.000045329 0.000456293 23 1 -0.000015989 0.000105545 0.000028505 24 1 -0.000104039 0.000080778 0.000138777 25 8 0.000054148 -0.000260532 -0.000420013 26 6 0.000369702 0.000303023 0.000326153 27 1 -0.000050213 0.000014272 -0.000079840 28 1 -0.000069158 -0.000080435 0.000000970 29 1 -0.000046520 -0.000086591 -0.000177502 30 1 -0.000016449 0.000022693 0.000047371 31 1 0.000274350 -0.000109424 0.000241327 32 1 0.000392807 -0.000058572 0.000047930 33 8 0.000000238 -0.000139788 0.000108732 34 1 -0.000173041 -0.000110438 -0.000150882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217323 RMS 0.000274109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071359 RMS 0.000232184 Search for a local minimum. Step number 30 out of a maximum of 177 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 26 28 29 30 DE= -1.48D-04 DEPred=-2.26D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 3.6848D-01 2.2184D+00 Trust test= 6.54D-01 RLast= 7.39D-01 DXMaxT set to 3.68D-01 ITU= 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 -1 ITU= 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00082 0.00295 0.00516 0.00900 0.01289 Eigenvalues --- 0.01420 0.01534 0.01657 0.01776 0.01825 Eigenvalues --- 0.01920 0.01961 0.01999 0.02050 0.02158 Eigenvalues --- 0.02185 0.02193 0.02195 0.02204 0.02227 Eigenvalues --- 0.02260 0.02298 0.02327 0.02389 0.02421 Eigenvalues --- 0.02805 0.06394 0.06672 0.08318 0.10095 Eigenvalues --- 0.10277 0.10712 0.15330 0.15595 0.15853 Eigenvalues --- 0.15956 0.15963 0.16003 0.16005 0.16011 Eigenvalues --- 0.16035 0.16076 0.16135 0.16294 0.16670 Eigenvalues --- 0.19809 0.21861 0.21984 0.22037 0.22599 Eigenvalues --- 0.22699 0.23221 0.23579 0.24148 0.24845 Eigenvalues --- 0.25021 0.25104 0.26798 0.28405 0.29615 Eigenvalues --- 0.31258 0.31579 0.34106 0.34190 0.34374 Eigenvalues --- 0.34881 0.34954 0.35311 0.35374 0.35554 Eigenvalues --- 0.35558 0.35699 0.35801 0.35900 0.35939 Eigenvalues --- 0.36353 0.37149 0.37412 0.38359 0.39188 Eigenvalues --- 0.42168 0.42566 0.42894 0.43468 0.46166 Eigenvalues --- 0.46481 0.47230 0.47917 0.48866 0.49474 Eigenvalues --- 0.50360 0.52063 0.52186 0.55302 0.68798 Eigenvalues --- 0.80395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 RFO step: Lambda=-1.82987599D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08235 0.42289 -1.10123 0.59600 Iteration 1 RMS(Cart)= 0.06772291 RMS(Int)= 0.00129520 Iteration 2 RMS(Cart)= 0.00234800 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 -0.00003 -0.00174 0.00054 -0.00120 2.84363 R2 2.88424 -0.00076 0.00027 -0.00151 -0.00124 2.88301 R3 2.07473 -0.00038 0.00033 -0.00086 -0.00053 2.07420 R4 2.72521 -0.00027 0.00304 -0.00093 0.00211 2.72731 R5 2.58269 0.00015 -0.00056 0.00053 -0.00004 2.58265 R6 2.05314 -0.00019 0.00028 -0.00061 -0.00034 2.05281 R7 2.75417 0.00022 -0.00028 0.00091 0.00063 2.75479 R8 2.75163 0.00029 0.00018 0.00021 0.00039 2.75202 R9 2.56185 -0.00006 -0.00018 0.00016 -0.00002 2.56183 R10 2.05055 -0.00001 0.00001 -0.00004 -0.00003 2.05053 R11 2.70231 0.00028 -0.00019 0.00051 0.00032 2.70264 R12 2.04320 -0.00010 0.00000 -0.00029 -0.00029 2.04291 R13 2.69886 0.00005 -0.00002 -0.00009 -0.00011 2.69874 R14 2.57819 -0.00014 0.00014 0.00003 0.00018 2.57837 R15 2.56674 0.00010 -0.00025 0.00025 0.00001 2.56675 R16 2.04329 0.00011 -0.00012 0.00031 0.00018 2.04347 R17 2.03944 0.00041 -0.00030 0.00068 0.00038 2.03982 R18 2.41920 -0.00012 -0.00012 -0.00047 -0.00058 2.41861 R19 2.42001 -0.00010 -0.00004 -0.00054 -0.00058 2.41943 R20 2.64734 0.00037 0.00139 -0.00017 0.00122 2.64857 R21 2.62961 -0.00049 -0.00103 -0.00004 -0.00107 2.62854 R22 2.61486 -0.00030 -0.00113 0.00044 -0.00070 2.61416 R23 2.04646 0.00017 0.00012 -0.00002 0.00010 2.04656 R24 2.64660 0.00018 0.00136 -0.00038 0.00098 2.64758 R25 2.04756 -0.00002 -0.00006 -0.00001 -0.00008 2.04748 R26 2.63361 -0.00025 -0.00154 0.00057 -0.00098 2.63264 R27 2.57890 0.00040 0.00011 0.00053 0.00063 2.57954 R28 2.63816 0.00014 0.00097 -0.00039 0.00058 2.63874 R29 2.04255 -0.00007 -0.00000 -0.00020 -0.00020 2.04235 R30 2.05021 0.00001 -0.00038 0.00045 0.00007 2.05028 R31 2.69879 -0.00024 -0.00053 -0.00007 -0.00059 2.69820 R32 2.05470 -0.00001 -0.00001 -0.00002 -0.00004 2.05466 R33 2.06494 0.00008 0.00039 -0.00012 0.00027 2.06521 R34 2.06476 0.00012 -0.00021 0.00042 0.00021 2.06497 R35 1.82416 0.00015 -0.00051 0.00047 -0.00005 1.82411 A1 1.97258 -0.00107 0.00465 -0.00212 0.00252 1.97510 A2 1.85986 0.00033 0.00055 0.00093 0.00149 1.86135 A3 1.93616 0.00047 0.00105 0.00022 0.00128 1.93744 A4 1.85698 0.00026 -0.00145 0.00179 0.00032 1.85729 A5 1.94418 0.00024 -0.00257 -0.00127 -0.00386 1.94031 A6 1.88840 -0.00021 -0.00251 0.00077 -0.00174 1.88665 A7 2.28507 0.00029 0.00104 0.00061 0.00161 2.28668 A8 1.96297 -0.00018 0.00032 -0.00072 -0.00045 1.96252 A9 2.03449 -0.00012 -0.00097 -0.00026 -0.00128 2.03321 A10 2.08275 -0.00047 -0.00081 -0.00020 -0.00104 2.08171 A11 2.19803 0.00038 0.00076 0.00026 0.00099 2.19901 A12 2.00241 0.00009 0.00008 -0.00003 0.00005 2.00246 A13 2.14602 -0.00005 0.00010 -0.00021 -0.00010 2.14592 A14 2.05472 0.00008 0.00009 0.00038 0.00046 2.05518 A15 2.08244 -0.00003 -0.00019 -0.00017 -0.00037 2.08207 A16 2.10712 -0.00004 -0.00006 -0.00012 -0.00016 2.10695 A17 2.10448 0.00011 -0.00075 0.00087 0.00011 2.10458 A18 2.07159 -0.00007 0.00081 -0.00075 0.00006 2.07165 A19 2.05837 0.00013 -0.00005 0.00035 0.00031 2.05868 A20 2.11174 0.00028 0.00020 0.00094 0.00114 2.11288 A21 2.11307 -0.00040 -0.00015 -0.00130 -0.00145 2.11162 A22 2.12095 -0.00004 0.00020 -0.00024 -0.00002 2.12093 A23 2.06335 0.00010 -0.00013 0.00057 0.00043 2.06378 A24 2.09888 -0.00005 -0.00008 -0.00032 -0.00041 2.09848 A25 2.13147 -0.00008 -0.00029 0.00016 -0.00010 2.13136 A26 2.06703 -0.00002 -0.00030 0.00004 -0.00026 2.06677 A27 2.08464 0.00011 0.00058 -0.00020 0.00038 2.08502 A28 2.10354 -0.00083 -0.00085 -0.00175 -0.00260 2.10094 A29 2.09664 0.00070 -0.00116 0.00339 0.00224 2.09887 A30 2.08301 0.00013 0.00199 -0.00164 0.00036 2.08337 A31 2.12517 -0.00062 -0.00422 0.00242 -0.00184 2.12333 A32 2.10045 0.00049 0.00433 -0.00238 0.00191 2.10236 A33 2.05754 0.00013 -0.00003 -0.00000 -0.00007 2.05747 A34 2.11431 -0.00017 0.00053 -0.00044 0.00010 2.11441 A35 2.08828 0.00029 0.00022 0.00074 0.00099 2.08927 A36 2.08056 -0.00011 -0.00080 -0.00029 -0.00106 2.07950 A37 2.09929 0.00008 -0.00096 0.00070 -0.00027 2.09902 A38 2.10996 -0.00009 0.00136 -0.00084 0.00053 2.11049 A39 2.07393 0.00001 -0.00040 0.00014 -0.00025 2.07368 A40 2.08471 -0.00003 0.00070 -0.00057 0.00011 2.08483 A41 2.02367 -0.00029 -0.00064 -0.00075 -0.00138 2.02229 A42 2.17480 0.00032 -0.00005 0.00132 0.00127 2.17607 A43 2.08418 0.00002 0.00009 0.00007 0.00016 2.08434 A44 2.11445 0.00016 -0.00005 0.00106 0.00101 2.11546 A45 2.08452 -0.00018 -0.00003 -0.00112 -0.00115 2.08337 A46 2.12618 -0.00002 -0.00025 0.00032 0.00007 2.12625 A47 2.08672 -0.00010 -0.00068 0.00001 -0.00067 2.08604 A48 2.07029 0.00011 0.00093 -0.00033 0.00060 2.07089 A49 2.06287 0.00044 -0.00037 0.00228 0.00191 2.06477 A50 1.84712 0.00001 0.00017 -0.00016 0.00001 1.84713 A51 1.93922 0.00008 -0.00028 0.00084 0.00057 1.93978 A52 1.93912 0.00017 0.00099 0.00017 0.00116 1.94029 A53 1.91114 -0.00003 0.00011 -0.00021 -0.00010 1.91104 A54 1.91248 -0.00017 -0.00029 -0.00093 -0.00122 1.91126 A55 1.91359 -0.00007 -0.00068 0.00023 -0.00045 1.91314 A56 1.87688 -0.00029 0.00095 -0.00264 -0.00169 1.87519 D1 1.63843 -0.00026 0.01902 -0.01042 0.00862 1.64706 D2 -1.46215 0.00004 0.01109 0.00108 0.01217 -1.44998 D3 -2.61127 -0.00032 0.02013 -0.00882 0.01132 -2.59995 D4 0.57133 -0.00001 0.01219 0.00267 0.01487 0.58620 D5 -0.55955 -0.00013 0.01805 -0.00724 0.01079 -0.54876 D6 2.62305 0.00018 0.01012 0.00425 0.01434 2.63739 D7 -1.26838 0.00038 0.07480 0.00743 0.08223 -1.18615 D8 1.87994 0.00004 0.08176 0.00024 0.08202 1.96196 D9 2.97962 0.00039 0.07251 0.00634 0.07885 3.05847 D10 -0.15525 0.00005 0.07947 -0.00084 0.07864 -0.07661 D11 0.92531 0.00036 0.07781 0.00503 0.08282 1.00813 D12 -2.20956 0.00003 0.08477 -0.00216 0.08261 -2.12695 D13 3.07218 -0.00039 -0.00171 0.00031 -0.00140 3.07078 D14 0.85846 0.00047 -0.00669 0.00393 -0.00274 0.85571 D15 -1.17678 0.00015 -0.00192 0.00201 0.00008 -1.17669 D16 -3.11167 0.00006 -0.00591 0.00274 -0.00316 -3.11483 D17 0.02666 0.00004 -0.01225 0.01134 -0.00090 0.02576 D18 -0.01245 -0.00026 0.00236 -0.00915 -0.00680 -0.01925 D19 3.12588 -0.00027 -0.00398 -0.00055 -0.00454 3.12134 D20 3.13076 -0.00007 0.00179 -0.00270 -0.00093 3.12983 D21 -0.00920 0.00001 0.00130 0.00159 0.00288 -0.00632 D22 -0.00792 -0.00006 0.00743 -0.01036 -0.00294 -0.01086 D23 3.13530 0.00002 0.00694 -0.00607 0.00087 3.13617 D24 -3.13060 0.00007 -0.00011 0.00106 0.00094 -3.12966 D25 0.02149 0.00003 -0.00187 0.00071 -0.00118 0.02031 D26 0.00786 0.00006 -0.00621 0.00932 0.00311 0.01097 D27 -3.12323 0.00001 -0.00797 0.00896 0.00099 -3.12225 D28 0.00175 0.00004 -0.00286 0.00458 0.00172 0.00347 D29 -3.13982 0.00009 -0.00149 0.00540 0.00391 -3.13591 D30 -3.14150 -0.00004 -0.00236 0.00023 -0.00214 3.13954 D31 0.00012 0.00001 -0.00099 0.00104 0.00004 0.00016 D32 0.00488 -0.00001 -0.00326 0.00282 -0.00044 0.00444 D33 -3.13350 -0.00001 -0.00511 0.00422 -0.00088 -3.13437 D34 -3.13674 -0.00006 -0.00460 0.00202 -0.00259 -3.13932 D35 0.00807 -0.00006 -0.00644 0.00342 -0.00302 0.00505 D36 -0.00491 0.00001 0.00443 -0.00379 0.00064 -0.00427 D37 3.13359 0.00005 0.00448 -0.00127 0.00320 3.13679 D38 3.13347 0.00001 0.00627 -0.00519 0.00108 3.13454 D39 -0.01122 0.00005 0.00632 -0.00268 0.00364 -0.00758 D40 3.14058 0.00008 0.00306 -0.00179 0.00127 -3.14134 D41 0.00285 -0.00019 -0.00009 -0.00027 -0.00037 0.00249 D42 0.00230 0.00008 0.00117 -0.00034 0.00082 0.00312 D43 -3.13543 -0.00019 -0.00199 0.00118 -0.00082 -3.13624 D44 -0.00172 -0.00003 0.00054 -0.00263 -0.00210 -0.00381 D45 3.12928 0.00001 0.00232 -0.00227 0.00004 3.12932 D46 -3.14015 -0.00008 0.00049 -0.00520 -0.00471 3.13832 D47 -0.00916 -0.00003 0.00227 -0.00484 -0.00258 -0.01173 D48 -3.13989 -0.00023 0.01259 -0.00672 0.00583 -3.13406 D49 -0.00655 -0.00006 0.01681 -0.00574 0.01104 0.00449 D50 -0.00487 0.00010 0.00575 0.00029 0.00604 0.00118 D51 3.12847 0.00027 0.00997 0.00127 0.01126 3.13973 D52 -3.13213 0.00014 -0.01268 0.00352 -0.00919 -3.14131 D53 0.00751 0.00021 -0.01362 0.00531 -0.00833 -0.00082 D54 0.01594 -0.00018 -0.00599 -0.00340 -0.00938 0.00656 D55 -3.12761 -0.00011 -0.00693 -0.00161 -0.00853 -3.13614 D56 -0.00970 0.00006 -0.00096 0.00326 0.00228 -0.00742 D57 3.13657 0.00001 -0.00047 0.00090 0.00042 3.13699 D58 3.14010 -0.00011 -0.00518 0.00228 -0.00291 3.13719 D59 0.00319 -0.00017 -0.00469 -0.00008 -0.00477 -0.00158 D60 0.01348 -0.00016 -0.00376 -0.00373 -0.00749 0.00599 D61 -3.13068 -0.00016 -0.00228 -0.00379 -0.00607 -3.13676 D62 -3.13270 -0.00010 -0.00423 -0.00143 -0.00567 -3.13837 D63 0.00632 -0.00010 -0.00276 -0.00148 -0.00425 0.00207 D64 -0.00269 0.00008 0.00353 0.00070 0.00424 0.00155 D65 3.12897 0.00009 0.00508 0.00250 0.00758 3.13655 D66 -3.14147 0.00008 0.00192 0.00076 0.00269 -3.13878 D67 -0.00981 0.00010 0.00347 0.00257 0.00604 -0.00378 D68 -3.14051 0.00000 0.00018 -0.00049 -0.00031 -3.14082 D69 -0.00164 0.00000 0.00174 -0.00055 0.00119 -0.00045 D70 -0.01227 0.00009 0.00140 0.00293 0.00432 -0.00795 D71 3.13126 0.00002 0.00234 0.00115 0.00348 3.13474 D72 3.13908 0.00007 -0.00012 0.00114 0.00102 3.14011 D73 -0.00057 0.00001 0.00082 -0.00064 0.00018 -0.00039 D74 -3.13888 -0.00003 -0.00377 -0.00031 -0.00408 3.14023 D75 -1.06583 -0.00002 -0.00369 -0.00020 -0.00389 -1.06971 D76 1.06970 0.00007 -0.00406 0.00081 -0.00324 1.06645 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.285383 0.001800 NO RMS Displacement 0.067886 0.001200 NO Predicted change in Energy=-8.301134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363875 -0.468262 0.250948 2 6 0 0.511960 -0.636791 1.738913 3 6 0 1.374841 -0.056579 2.625821 4 6 0 1.314814 -0.437319 4.031714 5 6 0 2.142899 0.080484 4.971912 6 6 0 3.133526 1.049770 4.619010 7 6 0 3.216434 1.455138 3.252148 8 6 0 2.388637 0.939108 2.306980 9 1 0 2.472722 1.277723 1.285495 10 1 0 3.960770 2.191149 2.980883 11 7 0 3.976054 1.569254 5.558107 12 8 0 4.857686 2.436265 5.227811 13 8 0 3.893285 1.191496 6.778615 14 1 0 2.068174 -0.233411 6.003696 15 1 0 0.572789 -1.172800 4.324786 16 1 0 -0.171500 -1.378528 2.142343 17 6 0 1.137379 -1.510422 -0.550999 18 6 0 2.538637 -1.533051 -0.569448 19 6 0 3.229346 -2.477490 -1.307438 20 6 0 2.533493 -3.441547 -2.048585 21 6 0 1.140387 -3.436646 -2.041877 22 6 0 0.461373 -2.469567 -1.297883 23 1 0 -0.623545 -2.473338 -1.306715 24 1 0 0.575121 -4.164127 -2.606943 25 8 0 3.303732 -4.332692 -2.738443 26 6 0 2.647847 -5.337465 -3.512352 27 1 0 3.440712 -5.924557 -3.969373 28 1 0 2.033668 -5.983598 -2.880174 29 1 0 2.027378 -4.891541 -4.293527 30 1 0 4.312662 -2.489002 -1.322453 31 1 0 3.094790 -0.798762 0.000098 32 1 0 -0.697828 -0.625128 0.020843 33 8 0 0.717730 0.870470 -0.155870 34 1 0 0.667153 0.902971 -1.119275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504782 0.000000 3 C 2.613725 1.366681 0.000000 4 C 3.898645 2.437479 1.457773 0.000000 5 C 5.074796 3.691440 2.472416 1.355661 0.000000 6 C 5.390301 4.244061 2.879198 2.421583 1.430174 7 C 4.565498 3.739015 2.463543 2.793793 2.449437 8 C 3.210548 2.515567 1.456309 2.454049 2.810603 9 H 2.926771 2.777687 2.186820 3.438582 3.889967 10 H 5.240484 4.629690 3.444616 3.874813 3.423998 11 N 6.735373 5.608282 4.243577 3.665843 2.433211 12 O 7.307515 6.364073 5.011470 4.715938 3.603506 13 O 7.604076 6.338343 5.014574 4.104512 2.749977 14 H 6.004490 4.557729 3.452828 2.120812 1.081061 15 H 4.139586 2.641542 2.185341 1.085091 2.110625 16 H 2.166237 1.086299 2.091045 2.581613 3.935939 17 C 1.525622 2.529442 3.501747 4.710021 5.834775 18 C 2.556641 3.199880 3.707308 4.885598 5.785048 19 C 3.830990 4.478015 4.977000 6.027793 6.866865 20 C 4.339991 5.128196 5.886472 6.890618 7.864137 21 C 3.830315 4.746417 5.767774 6.776053 7.910023 22 C 2.532509 3.547359 4.695997 5.767409 6.974283 23 H 2.724269 3.733379 5.029822 6.033360 7.320954 24 H 4.676707 5.597549 6.700248 7.649054 8.826874 25 O 5.702021 6.442080 7.126085 8.060072 8.959533 26 C 6.564152 7.364383 8.196674 9.094028 10.079280 27 H 7.553092 8.314000 9.066288 9.932101 10.848568 28 H 6.558282 7.227718 8.116624 8.891129 9.921708 29 H 6.556286 7.535896 8.466406 9.468764 10.515833 30 H 4.706580 5.219960 5.489657 6.470209 7.136467 31 H 2.762255 3.117808 3.225443 4.421865 5.137909 32 H 1.097619 2.101306 3.377146 4.491446 5.751583 33 O 1.443232 2.429893 3.004833 4.427492 5.380458 34 H 1.962083 3.250260 3.930306 5.361766 6.321145 6 7 8 9 10 6 C 0.000000 7 C 1.428113 0.000000 8 C 2.431581 1.358263 0.000000 9 H 3.406016 2.110050 1.079427 0.000000 10 H 2.161143 1.081357 2.119754 2.433717 0.000000 11 N 1.364412 2.430533 3.672438 4.538746 2.651240 12 O 2.294719 2.749466 4.107181 4.751014 2.431713 13 O 2.293734 3.600500 4.724742 5.674487 3.927675 14 H 2.167691 3.426473 3.891428 4.970776 4.312519 15 H 3.403492 3.878849 3.439331 4.341900 4.959904 16 H 4.791002 4.554056 3.457288 3.844706 5.524618 17 C 6.104766 5.251757 3.966597 3.595776 5.843574 18 C 5.826229 4.898294 3.795775 3.368324 5.338256 19 C 6.897356 6.021259 5.044200 4.625733 6.381291 20 C 8.061562 7.248566 6.179164 5.778520 7.685046 21 C 8.274535 7.501082 6.294276 5.922144 8.053245 22 C 7.384832 6.610330 5.322448 4.976098 7.230207 23 H 7.851247 7.138740 5.811783 5.511522 7.820287 24 H 9.270628 8.537074 7.312899 6.954545 9.114601 25 O 9.117674 8.330294 7.354289 6.954093 8.700741 26 C 10.351410 9.603188 8.563129 8.173782 10.028255 27 H 11.067788 10.327661 9.359988 8.967914 10.697720 28 H 10.340005 9.712832 8.657738 8.382860 10.241689 29 H 10.768289 9.931335 8.814401 8.329684 10.335354 30 H 7.015286 6.138805 5.350382 4.937103 6.367600 31 H 4.975230 3.958623 2.973306 2.520120 4.309823 32 H 6.215118 5.485462 4.147231 3.908014 6.196434 33 O 5.354222 4.266140 2.976957 2.307246 4.701141 34 H 6.247596 5.090488 3.834585 3.030419 5.414667 11 12 13 14 15 11 N 0.000000 12 O 1.279875 0.000000 13 O 1.280309 2.210093 0.000000 14 H 2.662359 3.938343 2.441698 0.000000 15 H 4.541161 5.674605 4.757822 2.436671 0.000000 16 H 6.128545 7.026056 6.680009 4.608414 2.315026 17 C 7.407000 7.925381 8.283636 6.742489 4.919962 18 C 7.016936 7.398762 7.953129 6.716891 5.286574 19 C 8.004338 8.337024 8.904299 7.735431 6.362504 20 C 9.222303 9.638283 10.061491 8.680316 7.043538 21 C 9.532040 10.057721 10.334371 8.709348 6.780970 22 C 8.698831 9.272510 9.508482 7.803541 5.771345 23 H 9.199165 9.841145 9.960187 8.105846 5.902238 24 H 10.540685 11.103554 11.304053 9.582424 7.549630 25 O 10.203810 10.568574 11.019920 9.734254 8.205618 26 C 11.477810 11.903979 12.250814 10.813998 9.114331 27 H 12.133288 12.509971 12.898151 11.564390 9.979842 28 H 11.490127 12.025331 12.175071 10.582485 8.785749 29 H 11.941269 12.343552 12.770172 11.301887 9.498430 30 H 7.995301 8.213480 8.907819 7.987357 6.900024 31 H 6.105374 6.395482 7.109643 6.116924 5.020290 32 H 7.571114 8.206606 8.369344 6.602934 4.520878 33 O 6.614719 6.969575 7.633760 6.401758 4.926686 34 H 7.481991 7.758677 8.536267 7.347853 5.827137 16 17 18 19 20 16 H 0.000000 17 C 2.997440 0.000000 18 C 3.836995 1.401562 0.000000 19 C 4.967339 2.425644 1.383356 0.000000 20 C 5.397862 2.814453 2.414587 1.401041 0.000000 21 C 4.844026 2.435788 2.783312 2.413116 1.393131 22 C 3.664157 1.390963 2.392218 2.768001 2.408731 23 H 3.646773 2.144567 3.380399 3.852893 3.384478 24 H 5.556323 3.403702 3.863851 3.402700 2.160811 25 O 6.680299 4.176507 3.623245 2.344159 1.365032 26 C 7.456371 5.069259 4.811047 3.657764 2.397956 27 H 8.430156 6.039472 5.626594 4.360372 3.267692 28 H 7.162061 5.122274 5.040022 4.024417 2.720916 29 H 7.654851 5.121580 5.040794 4.023568 2.720000 30 H 5.774571 3.411038 2.151284 1.083481 2.144773 31 H 3.948922 2.154443 1.082990 2.132108 3.390644 32 H 2.312011 2.116302 3.412839 4.540735 4.759852 33 O 3.336241 2.449670 3.043627 4.340872 5.047065 34 H 4.067767 2.523592 3.120731 4.245910 4.818888 21 22 23 24 25 21 C 0.000000 22 C 1.396363 0.000000 23 H 2.140066 1.084960 0.000000 24 H 1.080766 2.144321 2.446664 0.000000 25 O 2.442983 3.691268 4.574992 2.736973 0.000000 26 C 2.836873 4.231948 4.875456 2.548074 1.427826 27 H 3.898262 5.286803 5.959770 3.628628 2.016925 28 H 2.826244 4.162231 4.675305 2.347868 2.087736 29 H 2.823721 4.158391 4.668634 2.341526 2.087985 30 H 3.388057 3.851416 4.936257 4.292455 2.534199 31 H 3.866236 3.378051 4.282287 4.946825 4.475704 32 H 3.941888 2.546515 2.276798 4.588047 6.113279 33 O 4.720901 3.539176 3.782131 5.601363 6.358459 34 H 4.461773 3.383527 3.619461 5.281771 6.081564 26 27 28 29 30 26 C 0.000000 27 H 1.087281 0.000000 28 H 1.092864 1.780341 0.000000 29 H 1.092733 1.780369 1.786111 0.000000 30 H 3.959925 4.423746 4.453371 4.452191 0.000000 31 H 5.756464 6.492314 6.025319 6.027058 2.467643 32 H 6.773709 7.818778 6.677587 6.651527 5.512121 33 O 7.316405 8.254080 7.492114 7.213609 5.056728 34 H 6.970868 7.901318 7.238297 6.745550 4.983622 31 32 33 34 31 H 0.000000 32 H 3.796647 0.000000 33 O 2.908793 2.066844 0.000000 34 H 3.168960 2.344808 0.965280 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920437 1.983923 0.223913 2 6 0 -0.236916 1.661897 -0.682290 3 6 0 -1.408712 1.001436 -0.440421 4 6 0 -2.352806 0.801321 -1.533006 5 6 0 -3.529558 0.145837 -1.379998 6 6 0 -3.908549 -0.387950 -0.108449 7 6 0 -3.013382 -0.203244 0.988852 8 6 0 -1.833536 0.453034 0.840053 9 1 0 -1.187190 0.583634 1.694655 10 1 0 -3.297321 -0.600990 1.953481 11 7 0 -5.087365 -1.056112 0.051461 12 8 0 -5.413654 -1.528225 1.195456 13 8 0 -5.876815 -1.218729 -0.943283 14 1 0 -4.199238 0.014768 -2.218474 15 1 0 -2.087486 1.195315 -2.508607 16 1 0 -0.067613 1.990198 -1.703858 17 6 0 2.041603 0.951535 0.155453 18 6 0 1.869849 -0.353892 0.635804 19 6 0 2.896625 -1.279032 0.576469 20 6 0 4.133974 -0.926057 0.022131 21 6 0 4.323943 0.366291 -0.462185 22 6 0 3.278183 1.288391 -0.385083 23 1 0 3.441874 2.293223 -0.760126 24 1 0 5.268150 0.670358 -0.891220 25 8 0 5.080596 -1.909358 0.003718 26 6 0 6.361542 -1.605633 -0.549107 27 1 0 6.946673 -2.517757 -0.460603 28 1 0 6.279940 -1.325427 -1.602283 29 1 0 6.851131 -0.802619 0.007253 30 1 0 2.761193 -2.286006 0.952756 31 1 0 0.919522 -0.647389 1.064298 32 1 0 1.347104 2.929445 -0.134850 33 8 0 0.474764 2.180104 1.582518 34 1 0 1.259510 2.318547 2.127285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7690216 0.1249092 0.1177658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.2839913145 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.13D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.76D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004994 0.000208 0.000173 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21515052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 711. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2523 2157. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 346. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2453 1605. Error on total polarization charges = 0.02448 SCF Done: E(RB3LYP) = -935.972168498 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080114 -0.000127564 -0.000488500 2 6 -0.000029233 0.000199896 0.000056123 3 6 0.000120622 0.000094072 -0.000050555 4 6 0.000001663 -0.000149738 0.000071331 5 6 -0.000096299 -0.000223493 -0.000063485 6 6 0.000148848 0.000165727 0.000135452 7 6 0.000095946 0.000027659 -0.000010094 8 6 0.000147142 0.000033863 0.000199292 9 1 -0.000006895 0.000032483 -0.000293177 10 1 -0.000029873 0.000019087 -0.000011618 11 7 -0.000242102 -0.000368531 -0.000002159 12 8 0.000255574 0.000234961 -0.000044786 13 8 -0.000119716 0.000031826 -0.000003698 14 1 0.000068232 0.000037439 0.000065370 15 1 -0.000027693 0.000041205 0.000001949 16 1 0.000108806 -0.000133827 -0.000176547 17 6 -0.000625664 0.000202973 -0.000232363 18 6 0.000296041 -0.000096297 0.000118827 19 6 -0.000237560 0.000178575 0.000187346 20 6 -0.000280131 -0.000105740 -0.000016264 21 6 0.000323582 -0.000300857 -0.000068033 22 6 0.000086396 0.000197101 0.000221078 23 1 0.000012130 0.000070027 -0.000068587 24 1 -0.000019841 -0.000048125 -0.000016090 25 8 -0.000026423 0.000005289 -0.000143083 26 6 0.000048210 0.000132455 0.000255486 27 1 -0.000003101 -0.000018043 -0.000021920 28 1 -0.000034521 0.000002061 0.000007135 29 1 -0.000032512 0.000037508 -0.000066139 30 1 -0.000002525 0.000025592 0.000061916 31 1 0.000146143 0.000033456 0.000190475 32 1 0.000197759 -0.000122326 0.000078116 33 8 -0.000042431 -0.000060212 0.000258996 34 1 -0.000120463 -0.000048503 -0.000131792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625664 RMS 0.000157220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865428 RMS 0.000157993 Search for a local minimum. Step number 31 out of a maximum of 177 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 28 29 30 31 DE= -1.04D-04 DEPred=-8.30D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 6.1971D-01 6.1325D-01 Trust test= 1.25D+00 RLast= 2.04D-01 DXMaxT set to 6.13D-01 ITU= 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 -1 ITU= -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00061 0.00269 0.00475 0.00885 0.01371 Eigenvalues --- 0.01414 0.01516 0.01636 0.01767 0.01834 Eigenvalues --- 0.01900 0.01962 0.01991 0.02046 0.02160 Eigenvalues --- 0.02187 0.02189 0.02204 0.02219 0.02226 Eigenvalues --- 0.02254 0.02308 0.02337 0.02408 0.02428 Eigenvalues --- 0.02813 0.06377 0.06649 0.08343 0.10094 Eigenvalues --- 0.10266 0.10705 0.15527 0.15656 0.15854 Eigenvalues --- 0.15953 0.15976 0.15993 0.16004 0.16023 Eigenvalues --- 0.16067 0.16089 0.16142 0.16329 0.16672 Eigenvalues --- 0.20361 0.21680 0.21980 0.22038 0.22424 Eigenvalues --- 0.22619 0.23090 0.23680 0.24145 0.25007 Eigenvalues --- 0.25047 0.25460 0.26782 0.28182 0.29663 Eigenvalues --- 0.30903 0.32783 0.34103 0.34183 0.34441 Eigenvalues --- 0.34894 0.34992 0.35320 0.35375 0.35553 Eigenvalues --- 0.35562 0.35675 0.35871 0.35888 0.36006 Eigenvalues --- 0.36312 0.37011 0.37415 0.38612 0.39199 Eigenvalues --- 0.42158 0.42630 0.42930 0.43496 0.46102 Eigenvalues --- 0.46530 0.47209 0.47931 0.48868 0.49527 Eigenvalues --- 0.51036 0.52076 0.52186 0.55424 0.68831 Eigenvalues --- 0.80476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 RFO step: Lambda=-1.41259073D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39619 -0.27520 0.25799 -0.67097 0.29200 Iteration 1 RMS(Cart)= 0.07898604 RMS(Int)= 0.00183539 Iteration 2 RMS(Cart)= 0.00310396 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84363 -0.00010 -0.00166 0.00059 -0.00107 2.84255 R2 2.88301 -0.00060 -0.00043 -0.00186 -0.00229 2.88072 R3 2.07420 -0.00019 0.00013 -0.00031 -0.00019 2.07401 R4 2.72731 -0.00018 0.00312 -0.00096 0.00216 2.72947 R5 2.58265 0.00018 -0.00044 0.00049 0.00005 2.58271 R6 2.05281 -0.00004 0.00011 -0.00011 0.00001 2.05281 R7 2.75479 0.00007 0.00005 0.00058 0.00064 2.75543 R8 2.75202 0.00021 0.00027 0.00022 0.00050 2.75252 R9 2.56183 -0.00007 -0.00015 -0.00015 -0.00030 2.56153 R10 2.05053 -0.00001 0.00002 -0.00000 0.00002 2.05054 R11 2.70264 0.00010 0.00001 0.00038 0.00038 2.70302 R12 2.04291 0.00005 -0.00009 0.00014 0.00005 2.04296 R13 2.69874 0.00014 0.00002 0.00042 0.00044 2.69919 R14 2.57837 -0.00014 0.00002 -0.00081 -0.00079 2.57758 R15 2.56675 0.00014 -0.00024 0.00016 -0.00008 2.56667 R16 2.04347 -0.00000 -0.00002 0.00004 0.00002 2.04349 R17 2.03982 0.00029 -0.00015 0.00047 0.00032 2.04014 R18 2.41861 0.00035 -0.00013 0.00088 0.00076 2.41937 R19 2.41943 -0.00001 -0.00005 0.00038 0.00033 2.41976 R20 2.64857 0.00014 0.00157 -0.00035 0.00122 2.64979 R21 2.62854 -0.00019 -0.00107 0.00030 -0.00077 2.62777 R22 2.61416 -0.00032 -0.00122 -0.00012 -0.00134 2.61283 R23 2.04656 0.00020 0.00007 0.00036 0.00044 2.04699 R24 2.64758 0.00012 0.00149 -0.00025 0.00124 2.64882 R25 2.04748 -0.00000 -0.00007 0.00004 -0.00002 2.04746 R26 2.63264 -0.00027 -0.00150 0.00026 -0.00124 2.63140 R27 2.57954 -0.00014 0.00016 -0.00069 -0.00052 2.57901 R28 2.63874 0.00016 0.00097 -0.00010 0.00087 2.63961 R29 2.04235 0.00005 -0.00006 0.00018 0.00012 2.04247 R30 2.05028 -0.00001 -0.00024 0.00022 -0.00002 2.05026 R31 2.69820 -0.00020 -0.00043 0.00022 -0.00022 2.69798 R32 2.05466 0.00002 -0.00003 0.00004 0.00001 2.05468 R33 2.06521 0.00002 0.00033 -0.00026 0.00007 2.06528 R34 2.06497 0.00008 -0.00011 0.00023 0.00012 2.06509 R35 1.82411 0.00014 -0.00043 0.00039 -0.00004 1.82407 A1 1.97510 -0.00087 0.00465 -0.00262 0.00203 1.97713 A2 1.86135 0.00025 0.00064 -0.00033 0.00032 1.86166 A3 1.93744 0.00018 0.00154 -0.00071 0.00084 1.93828 A4 1.85729 0.00015 -0.00103 0.00127 0.00021 1.85750 A5 1.94031 0.00043 -0.00370 0.00133 -0.00239 1.93792 A6 1.88665 -0.00013 -0.00231 0.00127 -0.00105 1.88560 A7 2.28668 0.00025 0.00181 0.00198 0.00377 2.29045 A8 1.96252 -0.00027 -0.00035 -0.00252 -0.00290 1.95963 A9 2.03321 0.00001 -0.00117 0.00028 -0.00093 2.03228 A10 2.08171 -0.00032 -0.00092 -0.00051 -0.00145 2.08027 A11 2.19901 0.00028 0.00100 0.00083 0.00182 2.20083 A12 2.00246 0.00004 -0.00006 -0.00032 -0.00037 2.00209 A13 2.14592 -0.00001 0.00011 0.00001 0.00013 2.14605 A14 2.05518 0.00000 0.00015 -0.00020 -0.00005 2.05513 A15 2.08207 0.00001 -0.00027 0.00020 -0.00008 2.08199 A16 2.10695 0.00004 -0.00003 0.00033 0.00031 2.10726 A17 2.10458 0.00007 -0.00056 0.00083 0.00026 2.10484 A18 2.07165 -0.00011 0.00059 -0.00115 -0.00057 2.07108 A19 2.05868 0.00003 -0.00010 -0.00034 -0.00043 2.05825 A20 2.11288 -0.00024 0.00055 -0.00089 -0.00034 2.11254 A21 2.11162 0.00020 -0.00045 0.00122 0.00077 2.11239 A22 2.12093 -0.00005 0.00023 -0.00001 0.00024 2.12116 A23 2.06378 0.00005 -0.00009 -0.00011 -0.00020 2.06358 A24 2.09848 0.00000 -0.00014 0.00011 -0.00004 2.09844 A25 2.13136 -0.00005 -0.00017 0.00029 0.00013 2.13149 A26 2.06677 -0.00004 -0.00044 -0.00028 -0.00072 2.06606 A27 2.08502 0.00009 0.00062 -0.00002 0.00060 2.08561 A28 2.10094 0.00013 -0.00119 0.00173 0.00054 2.10148 A29 2.09887 -0.00015 -0.00008 -0.00006 -0.00013 2.09874 A30 2.08337 0.00002 0.00126 -0.00167 -0.00041 2.08296 A31 2.12333 -0.00045 -0.00366 0.00123 -0.00246 2.12087 A32 2.10236 0.00031 0.00385 -0.00142 0.00240 2.10476 A33 2.05747 0.00014 -0.00013 0.00022 0.00006 2.05753 A34 2.11441 -0.00018 0.00046 -0.00064 -0.00017 2.11424 A35 2.08927 0.00014 0.00045 -0.00001 0.00046 2.08973 A36 2.07950 0.00004 -0.00093 0.00064 -0.00028 2.07922 A37 2.09902 0.00008 -0.00077 0.00069 -0.00008 2.09894 A38 2.11049 -0.00010 0.00122 -0.00087 0.00035 2.11084 A39 2.07368 0.00002 -0.00046 0.00017 -0.00028 2.07339 A40 2.08483 0.00010 0.00052 -0.00009 0.00042 2.08525 A41 2.02229 0.00007 -0.00098 0.00063 -0.00034 2.02195 A42 2.17607 -0.00017 0.00047 -0.00054 -0.00008 2.17599 A43 2.08434 -0.00012 0.00011 -0.00047 -0.00037 2.08398 A44 2.11546 0.00005 0.00032 0.00018 0.00050 2.11596 A45 2.08337 0.00007 -0.00041 0.00029 -0.00012 2.08325 A46 2.12625 -0.00003 -0.00011 0.00026 0.00015 2.12640 A47 2.08604 0.00000 -0.00071 0.00034 -0.00037 2.08567 A48 2.07089 0.00003 0.00082 -0.00060 0.00022 2.07111 A49 2.06477 -0.00037 0.00040 -0.00126 -0.00087 2.06391 A50 1.84713 0.00004 0.00008 0.00003 0.00011 1.84724 A51 1.93978 0.00000 -0.00008 -0.00007 -0.00014 1.93964 A52 1.94029 -0.00002 0.00097 -0.00096 0.00001 1.94030 A53 1.91104 0.00001 0.00010 0.00025 0.00036 1.91140 A54 1.91126 -0.00002 -0.00049 0.00032 -0.00017 1.91109 A55 1.91314 -0.00001 -0.00057 0.00042 -0.00015 1.91298 A56 1.87519 -0.00015 -0.00028 -0.00157 -0.00185 1.87334 D1 1.64706 -0.00009 0.02317 -0.00728 0.01590 1.66296 D2 -1.44998 0.00011 0.01755 0.00005 0.01761 -1.43237 D3 -2.59995 -0.00023 0.02485 -0.00739 0.01747 -2.58248 D4 0.58620 -0.00003 0.01923 -0.00005 0.01918 0.60538 D5 -0.54876 -0.00014 0.02330 -0.00645 0.01685 -0.53191 D6 2.63739 0.00006 0.01769 0.00089 0.01855 2.65594 D7 -1.18615 0.00025 0.09628 0.00417 0.10045 -1.08570 D8 1.96196 0.00005 0.10243 0.00015 0.10259 2.06454 D9 3.05847 0.00033 0.09362 0.00521 0.09883 -3.12589 D10 -0.07661 0.00013 0.09976 0.00118 0.10096 0.02435 D11 1.00813 0.00017 0.09902 0.00223 0.10124 1.10936 D12 -2.12695 -0.00003 0.10517 -0.00179 0.10337 -2.02358 D13 3.07078 -0.00028 -0.00564 0.00033 -0.00531 3.06547 D14 0.85571 0.00039 -0.01012 0.00331 -0.00679 0.84892 D15 -1.17669 0.00005 -0.00536 0.00029 -0.00509 -1.18178 D16 -3.11483 0.00014 -0.00588 0.00584 -0.00003 -3.11486 D17 0.02576 0.00006 -0.00949 0.00829 -0.00119 0.02457 D18 -0.01925 -0.00007 -0.00003 -0.00179 -0.00183 -0.02107 D19 3.12134 -0.00015 -0.00364 0.00066 -0.00299 3.11836 D20 3.12983 -0.00005 -0.00002 -0.00079 -0.00082 3.12901 D21 -0.00632 -0.00006 0.00101 -0.00247 -0.00146 -0.00778 D22 -0.01086 0.00002 0.00319 -0.00298 0.00021 -0.01065 D23 3.13617 0.00001 0.00422 -0.00466 -0.00043 3.13574 D24 -3.12966 0.00005 0.00098 -0.00016 0.00081 -3.12885 D25 0.02031 0.00004 -0.00078 0.00039 -0.00040 0.01991 D26 0.01097 -0.00003 -0.00250 0.00219 -0.00031 0.01066 D27 -3.12225 -0.00004 -0.00426 0.00274 -0.00151 -3.12376 D28 0.00347 0.00001 -0.00109 0.00189 0.00081 0.00428 D29 -3.13591 -0.00002 0.00037 -0.00072 -0.00035 -3.13626 D30 3.13954 0.00002 -0.00214 0.00360 0.00146 3.14100 D31 0.00016 0.00000 -0.00068 0.00098 0.00030 0.00046 D32 0.00444 -0.00003 -0.00182 0.00012 -0.00169 0.00274 D33 -3.13437 -0.00004 -0.00278 0.00053 -0.00225 -3.13663 D34 -3.13932 -0.00001 -0.00325 0.00270 -0.00056 -3.13988 D35 0.00505 -0.00001 -0.00422 0.00310 -0.00112 0.00393 D36 -0.00427 0.00002 0.00248 -0.00088 0.00161 -0.00266 D37 3.13679 0.00000 0.00352 -0.00220 0.00132 3.13811 D38 3.13454 0.00003 0.00345 -0.00128 0.00217 3.13671 D39 -0.00758 0.00001 0.00449 -0.00261 0.00188 -0.00570 D40 -3.14134 0.00000 0.00268 -0.00444 -0.00176 3.14009 D41 0.00249 -0.00010 0.00047 -0.00280 -0.00233 0.00016 D42 0.00312 -0.00000 0.00169 -0.00402 -0.00233 0.00079 D43 -3.13624 -0.00011 -0.00053 -0.00238 -0.00291 -3.13915 D44 -0.00381 0.00001 -0.00024 -0.00038 -0.00062 -0.00443 D45 3.12932 0.00001 0.00153 -0.00094 0.00059 3.12991 D46 3.13832 0.00003 -0.00129 0.00097 -0.00032 3.13800 D47 -0.01173 0.00004 0.00047 0.00042 0.00089 -0.01084 D48 -3.13406 -0.00017 0.01224 -0.00742 0.00478 -3.12928 D49 0.00449 -0.00007 0.01649 -0.00804 0.00842 0.01291 D50 0.00118 0.00003 0.00621 -0.00350 0.00271 0.00389 D51 3.13973 0.00012 0.01045 -0.00412 0.00635 -3.13711 D52 -3.14131 0.00018 -0.01310 0.00831 -0.00482 3.13705 D53 -0.00082 0.00017 -0.01363 0.00730 -0.00635 -0.00717 D54 0.00656 -0.00001 -0.00719 0.00443 -0.00275 0.00380 D55 -3.13614 -0.00002 -0.00772 0.00342 -0.00428 -3.14042 D56 -0.00742 -0.00001 -0.00028 -0.00017 -0.00047 -0.00789 D57 3.13699 0.00003 -0.00029 0.00222 0.00192 3.13891 D58 3.13719 -0.00011 -0.00452 0.00045 -0.00408 3.13311 D59 -0.00158 -0.00007 -0.00453 0.00284 -0.00169 -0.00327 D60 0.00599 -0.00002 -0.00485 0.00303 -0.00182 0.00417 D61 -3.13676 -0.00000 -0.00316 0.00337 0.00021 -3.13654 D62 -3.13837 -0.00006 -0.00484 0.00069 -0.00416 3.14066 D63 0.00207 -0.00004 -0.00315 0.00103 -0.00212 -0.00005 D64 0.00155 0.00003 0.00390 -0.00212 0.00178 0.00333 D65 3.13655 0.00002 0.00613 -0.00179 0.00434 3.14090 D66 -3.13878 0.00002 0.00205 -0.00250 -0.00044 -3.13923 D67 -0.00378 0.00001 0.00428 -0.00216 0.00212 -0.00166 D68 -3.14082 -0.00003 0.00064 -0.00431 -0.00367 3.13870 D69 -0.00045 -0.00002 0.00243 -0.00395 -0.00151 -0.00196 D70 -0.00795 -0.00002 0.00220 -0.00166 0.00054 -0.00741 D71 3.13474 -0.00001 0.00272 -0.00066 0.00205 3.13679 D72 3.14011 -0.00001 0.00001 -0.00199 -0.00198 3.13813 D73 -0.00039 -0.00000 0.00054 -0.00099 -0.00046 -0.00085 D74 3.14023 0.00001 -0.00457 0.00268 -0.00189 3.13834 D75 -1.06971 0.00004 -0.00444 0.00297 -0.00147 -1.07118 D76 1.06645 0.00002 -0.00455 0.00278 -0.00176 1.06469 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.315490 0.001800 NO RMS Displacement 0.079254 0.001200 NO Predicted change in Energy=-6.561296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363738 -0.505911 0.273991 2 6 0 0.530798 -0.658629 1.761078 3 6 0 1.388184 -0.055353 2.637914 4 6 0 1.345280 -0.430361 4.046322 5 6 0 2.169185 0.108149 4.978294 6 6 0 3.137686 1.095940 4.614633 7 6 0 3.204028 1.495375 3.244878 8 6 0 2.380413 0.958576 2.307716 9 1 0 2.451524 1.292533 1.283536 10 1 0 3.932218 2.244244 2.965066 11 7 0 3.973693 1.637713 5.546330 12 8 0 4.837259 2.519916 5.207101 13 8 0 3.903047 1.266671 6.769837 14 1 0 2.107607 -0.201760 6.012179 15 1 0 0.619523 -1.178460 4.348096 16 1 0 -0.132357 -1.413100 2.174661 17 6 0 1.131726 -1.549634 -0.528921 18 6 0 2.529999 -1.636614 -0.470081 19 6 0 3.219718 -2.577023 -1.212799 20 6 0 2.525761 -3.473383 -2.037246 21 6 0 1.136628 -3.405976 -2.106178 22 6 0 0.458669 -2.442986 -1.355093 23 1 0 -0.623334 -2.398189 -1.421283 24 1 0 0.573083 -4.082565 -2.732940 25 8 0 3.294836 -4.366822 -2.724883 26 6 0 2.640239 -5.306374 -3.577588 27 1 0 3.431300 -5.906936 -4.020015 28 1 0 1.966455 -5.951992 -3.008709 29 1 0 2.081649 -4.799358 -4.368232 30 1 0 4.300388 -2.639822 -1.166813 31 1 0 3.084132 -0.958107 0.167048 32 1 0 -0.699904 -0.669328 0.058323 33 8 0 0.706190 0.831029 -0.152078 34 1 0 0.647641 0.849740 -1.115376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504214 0.000000 3 C 2.615459 1.366710 0.000000 4 C 3.898667 2.436765 1.458109 0.000000 5 C 5.076137 3.690899 2.472665 1.355502 0.000000 6 C 5.394616 4.244661 2.879869 2.421837 1.430376 7 C 4.571494 3.739993 2.463828 2.793871 2.449495 8 C 3.216789 2.516990 1.456571 2.454261 2.810664 9 H 2.934694 2.779257 2.186739 3.438768 3.890208 10 H 5.247789 4.630974 3.444892 3.874903 3.424073 11 N 6.739766 5.608462 4.243844 3.665448 2.432793 12 O 7.314615 6.365833 5.012868 4.716509 3.603830 13 O 7.606889 6.337705 5.014485 4.103611 2.749196 14 H 6.005030 4.557073 3.453211 2.120848 1.081089 15 H 4.137158 2.640220 2.185619 1.085101 2.110442 16 H 2.163712 1.086302 2.090484 2.579205 3.933401 17 C 1.524412 2.529644 3.511053 4.714999 5.844140 18 C 2.554372 3.151401 3.669300 4.822499 5.732292 19 C 3.828404 4.444601 4.953921 5.981641 6.829598 20 C 4.338439 5.131276 5.902046 6.903863 7.884943 21 C 3.830528 4.782324 5.813465 6.837476 7.975274 22 C 2.532822 3.591609 4.744355 5.831982 7.038888 23 H 2.725616 3.805984 5.100213 6.135348 7.418523 24 H 4.677383 5.649896 6.762315 7.739074 8.920356 25 O 5.700106 6.443171 7.140286 8.071289 8.979498 26 C 6.562131 7.385975 8.232456 9.142014 10.136176 27 H 7.551126 8.329386 9.096338 9.970463 10.896960 28 H 6.557791 7.268540 8.184687 8.980408 10.027892 29 H 6.552492 7.557726 8.489557 9.509737 10.556933 30 H 4.703903 5.167928 5.443929 6.386795 7.060857 31 H 2.759793 3.024919 3.129918 4.283794 5.012197 32 H 1.097521 2.100980 3.375110 4.488208 5.748239 33 O 1.444374 2.431051 3.005803 4.430136 5.383645 34 H 1.961819 3.250049 3.931258 5.363626 6.324387 6 7 8 9 10 6 C 0.000000 7 C 1.428348 0.000000 8 C 2.431912 1.358222 0.000000 9 H 3.406710 2.110513 1.079596 0.000000 10 H 2.161239 1.081370 2.119706 2.434287 0.000000 11 N 1.363996 2.430911 3.672654 4.539555 2.651890 12 O 2.295054 2.750900 4.108566 4.753163 2.433478 13 O 2.293432 3.600871 4.724813 5.675128 3.928457 14 H 2.167538 3.426421 3.891510 4.971041 4.312428 15 H 3.403687 3.878937 3.439594 4.342069 4.960003 16 H 4.789772 4.553685 3.457825 3.845906 5.524642 17 C 6.122016 5.273335 3.987084 3.620052 5.868919 18 C 5.804347 4.905567 3.804410 3.414855 5.369126 19 C 6.888857 6.037844 5.059537 4.668542 6.419255 20 C 8.093248 7.283505 6.208227 5.809223 7.726094 21 C 8.333113 7.545276 6.330780 5.940968 8.090602 22 C 7.439002 6.648866 5.355361 4.988781 7.259439 23 H 7.923793 7.182033 5.847717 5.512915 7.845081 24 H 9.347777 8.588923 7.354438 6.967948 9.153119 25 O 9.150680 8.367296 7.383974 6.986194 8.745740 26 C 10.409109 9.650269 8.599645 8.198275 10.074094 27 H 11.121314 10.374224 9.395733 8.995553 10.746349 28 H 10.447988 9.803173 8.728784 8.434561 10.330949 29 H 10.796371 9.941974 8.821074 8.318079 10.335096 30 H 6.980896 6.145313 5.357903 4.988580 6.407970 31 H 4.899284 3.937891 2.958268 2.590776 4.336267 32 H 6.213149 5.484592 4.147070 3.909161 6.196339 33 O 5.357601 4.268473 2.978234 2.306549 4.703300 34 H 6.252515 5.095466 3.838216 3.033948 5.420618 11 12 13 14 15 11 N 0.000000 12 O 1.280275 0.000000 13 O 1.280481 2.210320 0.000000 14 H 2.661381 3.937850 2.440069 0.000000 15 H 4.540600 5.674960 4.756577 2.436701 0.000000 16 H 6.126602 7.025765 6.676922 4.605575 2.311752 17 C 7.425943 7.949475 8.299617 6.749451 4.917867 18 C 7.000191 7.404768 7.920273 6.652587 5.203331 19 C 8.001144 8.355259 8.886135 7.686285 6.296074 20 C 9.259074 9.682109 10.096026 8.698944 7.047908 21 C 9.594197 10.114095 10.405304 8.781659 6.847400 22 C 8.754264 9.320131 9.572867 7.875201 5.843908 23 H 9.271936 9.896530 10.050561 8.218193 6.026456 24 H 10.622243 11.172296 11.402006 9.689815 7.653565 25 O 10.243449 10.617090 11.056937 9.751590 8.206703 26 C 11.543150 11.968645 12.323506 10.876783 9.161847 27 H 12.195527 12.574905 12.965496 11.616631 10.014482 28 H 11.611258 12.145546 12.307698 10.698669 8.872621 29 H 11.971393 12.363340 12.812915 11.353041 9.551078 30 H 7.966826 8.218145 8.854884 7.892424 6.789592 31 H 6.038731 6.369634 7.015488 5.974213 4.858396 32 H 7.568564 8.206178 8.365385 6.599177 4.516885 33 O 6.618094 6.974158 7.636923 6.405364 4.929212 34 H 7.487446 7.766345 8.540965 7.351136 5.827857 16 17 18 19 20 16 H 0.000000 17 C 2.987625 0.000000 18 C 3.759356 1.402210 0.000000 19 C 4.905712 2.425475 1.382648 0.000000 20 C 5.389854 2.814106 2.414487 1.401696 0.000000 21 C 4.889526 2.435933 2.783691 2.413411 1.392474 22 C 3.724130 1.390556 2.392465 2.767961 2.408302 23 H 3.760622 2.143967 3.380575 3.852856 3.384117 24 H 5.631007 3.403751 3.864289 3.403258 2.160565 25 O 6.669007 4.175864 3.622588 2.344231 1.364754 26 C 7.478853 5.067848 4.809978 3.657510 2.397000 27 H 8.442051 6.038366 5.625836 4.360453 3.267040 28 H 7.202352 5.121219 5.038324 4.023230 2.720306 29 H 7.692726 5.118924 5.039797 4.023771 2.718260 30 H 5.685026 3.411134 2.150847 1.083469 2.145176 31 H 3.818812 2.155496 1.083222 2.131491 3.390768 32 H 2.313913 2.115340 3.412788 4.540759 4.760152 33 O 3.339609 2.447580 3.084909 4.365522 5.039114 34 H 4.068561 2.516995 3.184593 4.285765 4.802768 21 22 23 24 25 21 C 0.000000 22 C 1.396821 0.000000 23 H 2.140603 1.084951 0.000000 24 H 1.080827 2.144708 2.447239 0.000000 25 O 2.442106 3.690707 4.574598 2.736569 0.000000 26 C 2.835032 4.230570 4.874228 2.546424 1.427712 27 H 3.896549 5.285574 5.958588 3.626886 2.016914 28 H 2.825840 4.161849 4.675088 2.347827 2.087563 29 H 2.819835 4.155185 4.665518 2.337466 2.087943 30 H 3.388034 3.851363 4.936211 4.292676 2.534017 31 H 3.866832 3.378585 4.282749 4.947478 4.475153 32 H 3.942988 2.546743 2.276853 4.589317 6.113562 33 O 4.685723 3.496811 3.715692 5.551754 6.351226 34 H 4.396808 3.306844 3.501142 5.191311 6.067180 26 27 28 29 30 26 C 0.000000 27 H 1.087288 0.000000 28 H 1.092901 1.780601 0.000000 29 H 1.092797 1.780321 1.786096 0.000000 30 H 3.959599 4.423812 4.450875 4.453705 0.000000 31 H 5.755586 6.491759 6.022751 6.027350 2.467110 32 H 6.773374 7.818710 6.665035 6.662476 5.512415 33 O 7.289882 8.233307 7.467127 7.167225 5.098506 34 H 6.923198 7.863737 7.182447 6.674561 5.051955 31 32 33 34 31 H 0.000000 32 H 3.796596 0.000000 33 O 2.992902 2.066988 0.000000 34 H 3.293845 2.345425 0.965257 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922472 1.967290 0.192722 2 6 0 -0.240015 1.634660 -0.702062 3 6 0 -1.415974 0.986363 -0.447649 4 6 0 -2.361272 0.774221 -1.537370 5 6 0 -3.542095 0.128921 -1.374187 6 6 0 -3.925811 -0.380860 -0.094007 7 6 0 -3.029104 -0.184760 1.000360 8 6 0 -1.844997 0.461318 0.841485 9 1 0 -1.197041 0.600817 1.693671 10 1 0 -3.315763 -0.565283 1.971128 11 7 0 -5.109938 -1.036181 0.075947 12 8 0 -5.440563 -1.488977 1.226932 13 8 0 -5.901423 -1.205957 -0.916202 14 1 0 -4.212644 -0.011479 -2.210492 15 1 0 -2.093444 1.150961 -2.519092 16 1 0 -0.069565 1.941813 -1.730000 17 6 0 2.047748 0.941124 0.125131 18 6 0 1.847237 -0.392864 0.507836 19 6 0 2.877303 -1.313785 0.457022 20 6 0 4.148262 -0.927988 0.009166 21 6 0 4.366546 0.391233 -0.379413 22 6 0 3.315478 1.308762 -0.312301 23 1 0 3.500023 2.334534 -0.613718 24 1 0 5.335236 0.719676 -0.728628 25 8 0 5.095810 -1.909995 -0.010076 26 6 0 6.408166 -1.574104 -0.460919 27 1 0 6.989608 -2.490175 -0.390680 28 1 0 6.392483 -1.230267 -1.498205 29 1 0 6.858858 -0.806530 0.173046 30 1 0 2.719478 -2.343206 0.755835 31 1 0 0.870313 -0.712728 0.849414 32 1 0 1.341998 2.912605 -0.174608 33 8 0 0.487294 2.170507 1.554905 34 1 0 1.277409 2.310725 2.091355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7852593 0.1240010 0.1169028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1408.6728863099 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.11D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.13D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001084 0.000301 0.000356 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21035712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 148. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2119 1810. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 148. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2379 2301. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -935.972228705 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106345 0.000101311 -0.000261368 2 6 -0.000013688 0.000095858 -0.000019465 3 6 0.000011899 0.000043300 0.000087051 4 6 -0.000001152 -0.000116766 -0.000004844 5 6 -0.000124920 -0.000070801 0.000027472 6 6 0.000046693 0.000008704 -0.000091006 7 6 0.000145670 0.000057719 0.000108610 8 6 0.000004818 -0.000034846 -0.000069296 9 1 0.000017915 0.000017573 -0.000219710 10 1 -0.000037091 0.000022381 -0.000025960 11 7 -0.000009711 -0.000165709 0.000124323 12 8 0.000044331 0.000116915 -0.000084861 13 8 -0.000078969 0.000013860 -0.000022366 14 1 0.000059777 0.000001595 0.000037364 15 1 0.000006833 0.000012744 -0.000015597 16 1 0.000020197 -0.000081908 -0.000066078 17 6 0.000275872 0.000039242 0.000090785 18 6 0.000046755 -0.000030077 0.000010380 19 6 -0.000156080 -0.000026213 -0.000112436 20 6 0.000114663 0.000010656 0.000122380 21 6 -0.000116132 -0.000130657 -0.000074380 22 6 -0.000064173 0.000074061 0.000217983 23 1 -0.000007066 0.000043751 -0.000040758 24 1 0.000015668 -0.000000135 0.000004936 25 8 -0.000046897 0.000030695 -0.000081631 26 6 0.000015239 0.000025208 0.000106329 27 1 -0.000014861 -0.000032934 0.000000430 28 1 0.000003037 0.000009917 -0.000020613 29 1 0.000019211 0.000024778 -0.000033563 30 1 0.000008051 0.000033888 0.000026595 31 1 -0.000012393 0.000000094 0.000184593 32 1 0.000032110 -0.000040470 -0.000019598 33 8 -0.000031917 -0.000115885 0.000239858 34 1 -0.000067347 0.000062152 -0.000125559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275872 RMS 0.000085847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554183 RMS 0.000091272 Search for a local minimum. Step number 32 out of a maximum of 177 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 29 30 31 32 DE= -6.02D-05 DEPred=-6.56D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.0314D+00 7.5874D-01 Trust test= 9.18D-01 RLast= 2.53D-01 DXMaxT set to 7.59D-01 ITU= 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 1 ITU= -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00068 0.00239 0.00447 0.00876 0.01395 Eigenvalues --- 0.01421 0.01489 0.01659 0.01741 0.01810 Eigenvalues --- 0.01911 0.01962 0.01988 0.02047 0.02160 Eigenvalues --- 0.02184 0.02189 0.02204 0.02220 0.02227 Eigenvalues --- 0.02254 0.02301 0.02340 0.02416 0.02439 Eigenvalues --- 0.02815 0.06357 0.06657 0.08339 0.10084 Eigenvalues --- 0.10256 0.10700 0.15494 0.15642 0.15850 Eigenvalues --- 0.15945 0.15977 0.15993 0.16008 0.16023 Eigenvalues --- 0.16070 0.16089 0.16166 0.16329 0.16647 Eigenvalues --- 0.20470 0.21251 0.22001 0.22051 0.22498 Eigenvalues --- 0.22680 0.23096 0.23592 0.24203 0.25010 Eigenvalues --- 0.25030 0.25863 0.26796 0.28687 0.29711 Eigenvalues --- 0.30954 0.32842 0.34091 0.34186 0.34459 Eigenvalues --- 0.34880 0.34982 0.35319 0.35388 0.35556 Eigenvalues --- 0.35573 0.35719 0.35880 0.35886 0.35978 Eigenvalues --- 0.36311 0.36982 0.37416 0.38685 0.39333 Eigenvalues --- 0.42309 0.42612 0.42943 0.43521 0.46230 Eigenvalues --- 0.46530 0.47204 0.47919 0.48865 0.49453 Eigenvalues --- 0.51077 0.52187 0.52454 0.55516 0.68826 Eigenvalues --- 0.80449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 RFO step: Lambda=-2.94787103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36305 -0.33130 -0.07583 0.05595 -0.30204 RFO-DIIS coefs: 0.29016 Iteration 1 RMS(Cart)= 0.01650933 RMS(Int)= 0.00004519 Iteration 2 RMS(Cart)= 0.00010201 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84255 -0.00022 -0.00035 -0.00000 -0.00036 2.84220 R2 2.88072 -0.00021 -0.00028 -0.00008 -0.00036 2.88036 R3 2.07401 -0.00002 -0.00031 0.00019 -0.00013 2.07389 R4 2.72947 -0.00011 0.00117 -0.00053 0.00063 2.73011 R5 2.58271 -0.00009 0.00005 -0.00011 -0.00007 2.58264 R6 2.05281 0.00002 -0.00016 0.00006 -0.00010 2.05271 R7 2.75543 -0.00002 0.00005 -0.00016 -0.00011 2.75531 R8 2.75252 0.00008 -0.00001 0.00000 -0.00001 2.75252 R9 2.56153 -0.00003 -0.00009 -0.00002 -0.00010 2.56142 R10 2.05054 -0.00002 -0.00001 -0.00002 -0.00003 2.05051 R11 2.70302 0.00010 0.00005 0.00024 0.00029 2.70331 R12 2.04296 0.00003 -0.00001 0.00010 0.00009 2.04305 R13 2.69919 0.00004 -0.00003 0.00007 0.00003 2.69922 R14 2.57758 -0.00003 0.00013 -0.00030 -0.00017 2.57741 R15 2.56667 0.00010 0.00005 0.00005 0.00011 2.56677 R16 2.04349 -0.00000 0.00003 -0.00000 0.00003 2.04352 R17 2.04014 0.00022 0.00028 0.00023 0.00051 2.04065 R18 2.41937 0.00013 -0.00011 0.00030 0.00019 2.41956 R19 2.41976 -0.00002 -0.00035 0.00015 -0.00019 2.41957 R20 2.64979 -0.00009 0.00031 -0.00053 -0.00022 2.64958 R21 2.62777 -0.00008 -0.00023 0.00036 0.00013 2.62790 R22 2.61283 -0.00005 -0.00009 0.00022 0.00012 2.61295 R23 2.04699 0.00010 0.00010 -0.00003 0.00007 2.04706 R24 2.64882 -0.00003 0.00012 -0.00031 -0.00019 2.64863 R25 2.04746 0.00001 -0.00001 0.00004 0.00003 2.04749 R26 2.63140 0.00008 -0.00045 0.00065 0.00020 2.63159 R27 2.57901 -0.00003 0.00024 0.00002 0.00025 2.57926 R28 2.63961 0.00005 0.00008 -0.00017 -0.00009 2.63952 R29 2.04247 -0.00001 0.00004 -0.00006 -0.00002 2.04245 R30 2.05026 0.00001 -0.00003 0.00010 0.00007 2.05033 R31 2.69798 -0.00006 -0.00043 0.00009 -0.00034 2.69764 R32 2.05468 0.00001 0.00002 0.00002 0.00004 2.05472 R33 2.06528 -0.00002 0.00016 -0.00016 -0.00000 2.06528 R34 2.06509 0.00003 0.00011 -0.00002 0.00009 2.06517 R35 1.82407 0.00013 -0.00001 0.00016 0.00016 1.82423 A1 1.97713 -0.00055 0.00143 -0.00157 -0.00014 1.97699 A2 1.86166 0.00020 0.00012 0.00048 0.00060 1.86226 A3 1.93828 0.00002 -0.00022 -0.00050 -0.00072 1.93756 A4 1.85750 0.00009 0.00029 0.00033 0.00062 1.85812 A5 1.93792 0.00035 -0.00070 0.00096 0.00026 1.93818 A6 1.88560 -0.00009 -0.00097 0.00040 -0.00057 1.88503 A7 2.29045 -0.00027 -0.00071 -0.00172 -0.00243 2.28802 A8 1.95963 0.00006 0.00081 0.00041 0.00121 1.96084 A9 2.03228 0.00020 -0.00015 0.00122 0.00107 2.03335 A10 2.08027 0.00002 -0.00023 0.00064 0.00041 2.08068 A11 2.20083 -0.00018 0.00010 -0.00108 -0.00099 2.19984 A12 2.00209 0.00016 0.00013 0.00044 0.00057 2.00266 A13 2.14605 -0.00007 -0.00016 -0.00023 -0.00039 2.14566 A14 2.05513 0.00002 0.00019 -0.00007 0.00012 2.05525 A15 2.08199 0.00005 -0.00003 0.00030 0.00027 2.08226 A16 2.10726 -0.00002 0.00005 -0.00006 -0.00000 2.10726 A17 2.10484 0.00007 0.00026 0.00048 0.00074 2.10559 A18 2.07108 -0.00004 -0.00032 -0.00043 -0.00074 2.07033 A19 2.05825 0.00010 0.00012 0.00017 0.00029 2.05854 A20 2.11254 -0.00010 -0.00016 -0.00005 -0.00021 2.11233 A21 2.11239 0.00000 0.00004 -0.00012 -0.00008 2.11231 A22 2.12116 -0.00007 -0.00015 -0.00011 -0.00026 2.12091 A23 2.06358 0.00007 0.00014 0.00000 0.00014 2.06372 A24 2.09844 -0.00000 0.00001 0.00011 0.00011 2.09856 A25 2.13149 -0.00010 0.00001 -0.00021 -0.00020 2.13130 A26 2.06606 0.00002 -0.00008 0.00002 -0.00006 2.06599 A27 2.08561 0.00008 0.00007 0.00018 0.00025 2.08587 A28 2.10148 -0.00005 -0.00044 -0.00016 -0.00060 2.10088 A29 2.09874 -0.00004 0.00004 0.00015 0.00018 2.09893 A30 2.08296 0.00009 0.00041 0.00001 0.00042 2.08338 A31 2.12087 0.00002 -0.00045 0.00170 0.00125 2.12212 A32 2.10476 -0.00017 0.00063 -0.00188 -0.00125 2.10351 A33 2.05753 0.00015 -0.00019 0.00018 -0.00001 2.05752 A34 2.11424 -0.00010 0.00006 -0.00022 -0.00017 2.11407 A35 2.08973 -0.00001 0.00051 -0.00043 0.00009 2.08982 A36 2.07922 0.00012 -0.00057 0.00065 0.00008 2.07930 A37 2.09894 0.00005 -0.00007 0.00031 0.00024 2.09918 A38 2.11084 -0.00007 0.00010 -0.00040 -0.00030 2.11054 A39 2.07339 0.00002 -0.00003 0.00008 0.00005 2.07345 A40 2.08525 0.00004 0.00006 -0.00012 -0.00006 2.08519 A41 2.02195 0.00000 -0.00011 0.00001 -0.00010 2.02185 A42 2.17599 -0.00004 0.00004 0.00011 0.00016 2.17615 A43 2.08398 -0.00010 0.00003 -0.00020 -0.00018 2.08379 A44 2.11596 0.00004 0.00031 0.00003 0.00034 2.11630 A45 2.08325 0.00006 -0.00032 0.00017 -0.00016 2.08309 A46 2.12640 -0.00003 0.00014 0.00005 0.00018 2.12659 A47 2.08567 0.00001 -0.00034 0.00003 -0.00030 2.08537 A48 2.07111 0.00002 0.00020 -0.00008 0.00012 2.07123 A49 2.06391 -0.00004 -0.00012 0.00032 0.00020 2.06411 A50 1.84724 0.00004 0.00011 0.00011 0.00022 1.84746 A51 1.93964 0.00002 0.00014 0.00001 0.00015 1.93979 A52 1.94030 -0.00003 0.00045 -0.00033 0.00012 1.94042 A53 1.91140 -0.00002 0.00007 -0.00007 0.00000 1.91140 A54 1.91109 -0.00001 -0.00049 0.00007 -0.00042 1.91067 A55 1.91298 0.00001 -0.00029 0.00020 -0.00008 1.91290 A56 1.87334 0.00007 -0.00016 0.00056 0.00040 1.87374 D1 1.66296 -0.00005 -0.01295 -0.00171 -0.01465 1.64831 D2 -1.43237 0.00006 -0.01155 0.00089 -0.01067 -1.44304 D3 -2.58248 -0.00012 -0.01174 -0.00186 -0.01360 -2.59607 D4 0.60538 -0.00001 -0.01035 0.00074 -0.00961 0.59577 D5 -0.53191 -0.00010 -0.01295 -0.00137 -0.01432 -0.54623 D6 2.65594 0.00001 -0.01156 0.00123 -0.01033 2.64561 D7 -1.08570 0.00014 0.01232 0.00023 0.01255 -1.07315 D8 2.06454 0.00007 0.01260 0.00093 0.01353 2.07808 D9 -3.12589 0.00014 0.01123 0.00029 0.01151 -3.11439 D10 0.02435 0.00007 0.01150 0.00099 0.01249 0.03684 D11 1.10936 0.00001 0.01258 -0.00089 0.01169 1.12105 D12 -2.02358 -0.00006 0.01286 -0.00019 0.01267 -2.01091 D13 3.06547 -0.00017 0.00914 -0.00057 0.00857 3.07404 D14 0.84892 0.00027 0.00796 0.00114 0.00910 0.85803 D15 -1.18178 0.00003 0.00858 -0.00002 0.00855 -1.17323 D16 -3.11486 0.00009 0.00014 0.00281 0.00295 -3.11190 D17 0.02457 0.00004 -0.00097 0.00292 0.00195 0.02653 D18 -0.02107 -0.00002 -0.00126 0.00010 -0.00117 -0.02224 D19 3.11836 -0.00008 -0.00237 0.00021 -0.00217 3.11619 D20 3.12901 -0.00002 0.00039 0.00060 0.00098 3.13000 D21 -0.00778 -0.00002 0.00068 0.00042 0.00110 -0.00668 D22 -0.01065 0.00004 0.00137 0.00051 0.00188 -0.00878 D23 3.13574 0.00003 0.00166 0.00033 0.00199 3.13773 D24 -3.12885 0.00002 0.00031 -0.00092 -0.00062 -3.12947 D25 0.01991 0.00002 -0.00029 0.00031 0.00001 0.01993 D26 0.01066 -0.00004 -0.00076 -0.00082 -0.00158 0.00908 D27 -3.12376 -0.00004 -0.00136 0.00041 -0.00095 -3.12471 D28 0.00428 -0.00001 -0.00042 -0.00012 -0.00054 0.00374 D29 -3.13626 -0.00000 0.00025 0.00021 0.00046 -3.13580 D30 3.14100 -0.00000 -0.00071 0.00005 -0.00066 3.14035 D31 0.00046 0.00000 -0.00004 0.00038 0.00034 0.00080 D32 0.00274 -0.00002 -0.00116 -0.00001 -0.00117 0.00157 D33 -3.13663 -0.00003 -0.00245 -0.00046 -0.00290 -3.13953 D34 -3.13988 -0.00002 -0.00182 -0.00033 -0.00215 3.14116 D35 0.00393 -0.00004 -0.00310 -0.00078 -0.00388 0.00005 D36 -0.00266 0.00001 0.00176 -0.00031 0.00146 -0.00121 D37 3.13811 -0.00001 0.00182 -0.00083 0.00099 3.13910 D38 3.13671 0.00003 0.00304 0.00014 0.00319 3.13990 D39 -0.00570 0.00001 0.00310 -0.00038 0.00272 -0.00298 D40 3.14009 0.00005 -0.00028 0.00149 0.00121 3.14130 D41 0.00016 -0.00005 -0.00133 0.00184 0.00051 0.00067 D42 0.00079 0.00003 -0.00160 0.00103 -0.00058 0.00021 D43 -3.13915 -0.00007 -0.00265 0.00138 -0.00128 -3.14042 D44 -0.00443 0.00002 -0.00078 0.00075 -0.00003 -0.00446 D45 3.12991 0.00002 -0.00017 -0.00049 -0.00067 3.12924 D46 3.13800 0.00004 -0.00084 0.00129 0.00045 3.13845 D47 -0.01084 0.00003 -0.00024 0.00004 -0.00019 -0.01104 D48 -3.12928 -0.00002 0.00221 0.00048 0.00270 -3.12658 D49 0.01291 0.00003 0.00415 0.00042 0.00459 0.01750 D50 0.00389 0.00004 0.00195 -0.00021 0.00174 0.00563 D51 -3.13711 0.00009 0.00389 -0.00027 0.00362 -3.13348 D52 3.13705 0.00003 -0.00316 0.00027 -0.00288 3.13417 D53 -0.00717 0.00006 -0.00341 0.00104 -0.00236 -0.00953 D54 0.00380 -0.00003 -0.00288 0.00094 -0.00194 0.00186 D55 -3.14042 -0.00000 -0.00312 0.00170 -0.00142 3.14134 D56 -0.00789 -0.00003 0.00060 -0.00103 -0.00044 -0.00833 D57 3.13891 -0.00000 0.00069 -0.00022 0.00046 3.13938 D58 3.13311 -0.00008 -0.00134 -0.00097 -0.00231 3.13080 D59 -0.00327 -0.00005 -0.00125 -0.00016 -0.00141 -0.00468 D60 0.00417 -0.00000 -0.00228 0.00155 -0.00073 0.00344 D61 -3.13654 0.00000 -0.00161 0.00066 -0.00094 -3.13749 D62 3.14066 -0.00003 -0.00236 0.00075 -0.00161 3.13905 D63 -0.00005 -0.00002 -0.00170 -0.00013 -0.00183 -0.00187 D64 0.00333 0.00001 0.00137 -0.00083 0.00054 0.00387 D65 3.14090 0.00000 0.00292 -0.00136 0.00156 -3.14072 D66 -3.13923 0.00001 0.00064 0.00014 0.00078 -3.13845 D67 -0.00166 0.00000 0.00219 -0.00040 0.00180 0.00014 D68 3.13870 0.00002 -0.00164 0.00219 0.00055 3.13925 D69 -0.00196 0.00003 -0.00093 0.00125 0.00032 -0.00164 D70 -0.00741 0.00000 0.00124 -0.00042 0.00082 -0.00659 D71 3.13679 -0.00003 0.00148 -0.00118 0.00031 3.13710 D72 3.13813 0.00001 -0.00029 0.00010 -0.00018 3.13795 D73 -0.00085 -0.00002 -0.00005 -0.00065 -0.00069 -0.00155 D74 3.13834 0.00004 -0.00091 0.00237 0.00146 3.13980 D75 -1.07118 0.00004 -0.00068 0.00236 0.00168 -1.06950 D76 1.06469 0.00005 -0.00063 0.00240 0.00176 1.06645 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.061906 0.001800 NO RMS Displacement 0.016535 0.001200 NO Predicted change in Energy=-7.666604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351860 -0.508960 0.277735 2 6 0 0.516879 -0.656921 1.765340 3 6 0 1.381467 -0.056977 2.637323 4 6 0 1.339924 -0.425496 4.047421 5 6 0 2.170382 0.111595 4.974303 6 6 0 3.145089 1.090592 4.602912 7 6 0 3.211657 1.481916 3.230812 8 6 0 2.381226 0.946715 2.298683 9 1 0 2.451992 1.274613 1.272241 10 1 0 3.945153 2.223391 2.945166 11 7 0 3.985280 1.633150 5.530246 12 8 0 4.853306 2.508321 5.183885 13 8 0 3.913672 1.270681 6.756158 14 1 0 2.110757 -0.192903 6.009958 15 1 0 0.609952 -1.167242 4.354602 16 1 0 -0.150794 -1.405312 2.182546 17 6 0 1.125677 -1.551538 -0.520692 18 6 0 2.522909 -1.643365 -0.448686 19 6 0 3.216769 -2.581407 -1.190663 20 6 0 2.528229 -3.470644 -2.027110 21 6 0 1.139846 -3.399268 -2.108196 22 6 0 0.457776 -2.438945 -1.357503 23 1 0 -0.623531 -2.390927 -1.432769 24 1 0 0.579919 -4.071145 -2.743200 25 8 0 3.301572 -4.361410 -2.713691 26 6 0 2.653009 -5.293409 -3.578899 27 1 0 3.446577 -5.893973 -4.016863 28 1 0 1.971006 -5.940232 -3.021293 29 1 0 2.104574 -4.779796 -4.372451 30 1 0 4.296714 -2.648142 -1.134054 31 1 0 3.072837 -0.971849 0.199459 32 1 0 -0.710709 -0.676283 0.060123 33 8 0 0.690128 0.828706 -0.150530 34 1 0 0.625896 0.847667 -1.113545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504025 0.000000 3 C 2.613816 1.366675 0.000000 4 C 3.897918 2.436977 1.458050 0.000000 5 C 5.074432 3.690817 2.472302 1.355447 0.000000 6 C 5.391461 4.244185 2.879378 2.421923 1.430531 7 C 4.567569 3.739527 2.463740 2.794361 2.449856 8 C 3.212717 2.516325 1.456568 2.454660 2.810840 9 H 2.929288 2.778243 2.186916 3.439286 3.890653 10 H 5.243347 4.630470 3.444899 3.875407 3.424454 11 N 6.736412 5.607918 4.243274 3.665338 2.432706 12 O 7.310083 6.364732 5.011926 4.716215 3.603651 13 O 7.604182 6.337359 5.013935 4.103468 2.749099 14 H 6.004331 4.557691 3.453261 2.121281 1.081137 15 H 4.137728 2.640714 2.185629 1.085084 2.110544 16 H 2.164350 1.086249 2.091089 2.580705 3.934815 17 C 1.524220 2.529213 3.503170 4.709727 5.835442 18 C 2.554998 3.146290 3.652803 4.806000 5.710777 19 C 3.828698 4.441960 4.939084 5.967245 6.808376 20 C 4.338256 5.132762 5.892802 6.898182 7.872755 21 C 3.829813 4.786736 5.809410 6.839223 7.971822 22 C 2.531810 3.596005 4.741899 5.834841 7.037758 23 H 2.723787 3.812508 5.102254 6.144149 7.424227 24 H 4.676240 5.655779 6.760625 7.744733 8.921027 25 O 5.700070 6.445113 7.130799 8.065489 8.966193 26 C 6.562001 7.390600 8.226691 9.142293 10.129376 27 H 7.551106 8.333290 9.089191 9.968696 10.887450 28 H 6.557739 7.275969 8.184142 8.987620 10.029652 29 H 6.552578 7.562497 8.483209 9.509935 10.549495 30 H 4.704372 5.163197 5.425503 6.366352 7.032030 31 H 2.761178 3.013982 3.104980 4.255385 4.978695 32 H 1.097454 2.101217 3.376788 4.490716 5.750704 33 O 1.444710 2.430568 3.005746 4.429227 5.382315 34 H 1.962445 3.250176 3.931701 5.363427 6.323696 6 7 8 9 10 6 C 0.000000 7 C 1.428365 0.000000 8 C 2.431802 1.358278 0.000000 9 H 3.406996 2.110940 1.079865 0.000000 10 H 2.161356 1.081386 2.119837 2.434828 0.000000 11 N 1.363905 2.430794 3.672490 4.539838 2.651911 12 O 2.294666 2.750094 4.107820 4.752821 2.432651 13 O 2.293386 3.600765 4.724661 5.675374 3.928398 14 H 2.167251 3.426464 3.891715 4.971520 4.312359 15 H 3.403879 3.879409 3.439917 4.342433 4.960491 16 H 4.790674 4.554231 3.457838 3.845146 5.525021 17 C 6.108207 5.256133 3.970711 3.600117 5.849077 18 C 5.777567 4.876521 3.778442 3.388394 5.337866 19 C 6.859608 6.005002 5.032028 4.638929 6.381356 20 C 8.071096 7.255389 6.184429 5.780051 7.691114 21 C 8.319785 7.524850 6.312620 5.915593 8.063529 22 C 7.430063 6.633976 5.341353 4.968195 7.239622 23 H 7.921674 7.173324 5.838849 5.496554 7.831419 24 H 9.337504 8.570376 7.337861 6.943021 9.127074 25 O 9.125870 8.336046 7.358473 6.955156 8.706116 26 C 10.389401 9.622332 8.576654 8.167795 10.036700 27 H 11.098449 10.343486 9.371025 8.963952 10.705607 28 H 10.437407 9.783472 8.712088 8.409505 10.302458 29 H 10.775030 9.911825 8.796221 8.284873 10.294653 30 H 6.943857 6.106290 5.326891 4.957949 6.363604 31 H 4.863053 3.902478 2.926765 2.565716 4.302255 32 H 6.214979 5.485986 4.147932 3.908696 6.197470 33 O 5.356364 4.268286 2.978655 2.308089 4.703580 34 H 6.251658 5.095279 3.838528 3.034614 5.420629 11 12 13 14 15 11 N 0.000000 12 O 1.280375 0.000000 13 O 1.280380 2.210591 0.000000 14 H 2.660532 3.937079 2.439138 0.000000 15 H 4.540614 5.674816 4.756627 2.437612 0.000000 16 H 6.127516 7.026064 6.678229 4.607996 2.313707 17 C 7.411708 7.932205 8.287966 6.742823 4.917535 18 C 6.972927 7.375168 7.895294 6.632330 5.192079 19 C 7.970176 8.319762 8.858680 7.666626 6.288507 20 C 9.235006 9.651552 10.076974 8.689783 7.050652 21 C 9.579537 10.092762 10.396120 8.782247 6.857878 22 C 8.744503 9.305154 9.567446 7.877597 5.853933 23 H 9.269192 9.888301 10.052468 8.228112 6.042562 24 H 10.610625 11.153021 11.396789 9.695462 7.668921 25 O 10.215904 10.581720 11.035087 9.741486 8.210256 26 C 11.520794 11.937114 12.308125 10.874529 9.172774 27 H 12.169431 12.539186 12.946367 11.611363 10.023465 28 H 11.599234 12.124795 12.303242 10.705831 8.890317 29 H 11.946813 12.328656 12.795587 11.350509 9.562736 30 H 7.927127 8.174060 8.818125 7.864064 6.775738 31 H 6.002988 6.334521 6.980419 5.940897 4.834170 32 H 7.570207 8.206882 8.367344 6.602641 4.519705 33 O 6.616372 6.972026 7.634718 6.404177 4.928129 34 H 7.486147 7.764431 8.539358 7.350639 5.827585 16 17 18 19 20 16 H 0.000000 17 C 2.993034 0.000000 18 C 3.758821 1.402096 0.000000 19 C 4.909400 2.425315 1.382712 0.000000 20 C 5.400366 2.814145 2.414622 1.401597 0.000000 21 C 4.904292 2.436078 2.783888 2.413374 1.392579 22 C 3.737740 1.390624 2.392419 2.767701 2.408225 23 H 3.776959 2.143873 3.380437 3.852635 3.384171 24 H 5.648325 3.403794 3.864468 3.403331 2.160855 25 O 6.680605 4.176020 3.622752 2.344188 1.364887 26 C 7.494855 5.068232 4.810196 3.657384 2.397101 27 H 8.457057 6.038752 5.626075 4.360426 3.267262 28 H 7.221321 5.121350 5.038450 4.023039 2.719883 29 H 7.709852 5.120151 5.040649 4.024136 2.719189 30 H 5.685489 3.410898 2.150742 1.083486 2.145134 31 H 3.809504 2.155478 1.083257 2.131626 3.390897 32 H 2.312935 2.115593 3.413272 4.540820 4.759802 33 O 3.337848 2.447914 3.091782 4.369743 5.038311 34 H 4.067355 2.521396 3.200927 4.298501 4.806379 21 22 23 24 25 21 C 0.000000 22 C 1.396775 0.000000 23 H 2.140666 1.084986 0.000000 24 H 1.080817 2.144563 2.447172 0.000000 25 O 2.442417 3.690839 4.574931 2.737246 0.000000 26 C 2.835560 4.231030 4.875037 2.547552 1.427530 27 H 3.897123 5.286052 5.959416 3.628036 2.016936 28 H 2.825080 4.161379 4.674676 2.346475 2.087512 29 H 2.821952 4.157095 4.668081 2.341200 2.087903 30 H 3.388062 3.851122 4.936011 4.292884 2.533940 31 H 3.867052 3.378616 4.282649 4.947677 4.475253 32 H 3.942184 2.545978 2.275156 4.587966 6.113314 33 O 4.680861 3.491177 3.706194 5.544603 6.350334 34 H 4.392030 3.299939 3.485895 5.181949 6.070765 26 27 28 29 30 26 C 0.000000 27 H 1.087308 0.000000 28 H 1.092900 1.780620 0.000000 29 H 1.092843 1.780114 1.786079 0.000000 30 H 3.959353 4.423657 4.450669 4.453835 0.000000 31 H 5.755704 6.491868 6.022633 6.028297 2.467000 32 H 6.773104 7.818512 6.663024 6.664260 5.512584 33 O 7.286076 8.230489 7.463274 7.161045 5.105218 34 H 6.920980 7.863536 7.178050 6.668980 5.069122 31 32 33 34 31 H 0.000000 32 H 3.797630 0.000000 33 O 3.006957 2.066812 0.000000 34 H 3.319960 2.342314 0.965341 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923150 1.975795 0.196816 2 6 0 -0.242011 1.653276 -0.697876 3 6 0 -1.413801 0.996833 -0.445309 4 6 0 -2.364009 0.793211 -1.532301 5 6 0 -3.541393 0.141650 -1.369591 6 6 0 -3.915710 -0.384148 -0.092939 7 6 0 -3.012904 -0.198565 0.998266 8 6 0 -1.832253 0.454058 0.839948 9 1 0 -1.179266 0.586020 1.689832 10 1 0 -3.292139 -0.592057 1.966040 11 7 0 -5.097878 -1.042830 0.076928 12 8 0 -5.420218 -1.508669 1.225167 13 8 0 -5.895676 -1.201969 -0.911791 14 1 0 -4.216447 0.007017 -2.203276 15 1 0 -2.102836 1.181650 -2.511235 16 1 0 -0.076593 1.972819 -1.722798 17 6 0 2.042467 0.943803 0.123541 18 6 0 1.832730 -0.394190 0.486386 19 6 0 2.859563 -1.318665 0.432970 20 6 0 4.136167 -0.932646 0.001989 21 6 0 4.363362 0.390478 -0.368147 22 6 0 3.315392 1.311314 -0.298876 23 1 0 3.506467 2.340020 -0.586018 24 1 0 5.336110 0.719286 -0.705508 25 8 0 5.079976 -1.918370 -0.020172 26 6 0 6.398026 -1.582650 -0.453622 27 1 0 6.974673 -2.502292 -0.390562 28 1 0 6.394136 -1.224229 -1.486070 29 1 0 6.846386 -0.826269 0.195351 30 1 0 2.694332 -2.351375 0.716076 31 1 0 0.850816 -0.714853 0.812681 32 1 0 1.347175 2.920800 -0.165915 33 8 0 0.489617 2.175160 1.560446 34 1 0 1.280084 2.316734 2.096171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7813301 0.1245775 0.1172431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.3910387098 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.04D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002551 -0.000186 0.000133 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21178947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2440 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1758 343. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -935.972237832 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092668 0.000087614 -0.000167795 2 6 0.000044460 0.000095171 -0.000022020 3 6 0.000002754 -0.000025577 0.000112967 4 6 0.000011095 -0.000064370 -0.000037874 5 6 0.000076123 -0.000006645 0.000069259 6 6 -0.000146878 -0.000065494 -0.000117479 7 6 0.000078631 0.000051583 0.000083453 8 6 -0.000014935 0.000041539 -0.000054900 9 1 0.000024994 -0.000016613 -0.000031738 10 1 -0.000046627 0.000004763 -0.000012344 11 7 0.000053648 -0.000005548 0.000039303 12 8 0.000066768 0.000023510 0.000083590 13 8 -0.000013122 0.000019322 -0.000065700 14 1 -0.000020939 -0.000000155 -0.000000976 15 1 -0.000007704 0.000019976 -0.000013025 16 1 -0.000002378 -0.000035994 -0.000018066 17 6 0.000056324 0.000020894 -0.000088428 18 6 0.000097229 -0.000081297 0.000053563 19 6 -0.000103618 -0.000000883 -0.000001374 20 6 0.000069997 -0.000001122 -0.000022294 21 6 -0.000057008 -0.000188402 -0.000017514 22 6 -0.000046480 0.000107311 0.000136535 23 1 0.000018719 0.000032716 -0.000064528 24 1 0.000045013 -0.000009291 -0.000038178 25 8 -0.000049906 0.000099831 0.000033784 26 6 -0.000058743 -0.000022628 0.000021119 27 1 -0.000006191 -0.000030252 0.000030024 28 1 0.000014616 0.000000097 -0.000021897 29 1 0.000003815 0.000045544 0.000006166 30 1 0.000001907 0.000031729 0.000001812 31 1 -0.000013081 0.000003057 0.000048089 32 1 0.000084486 -0.000086774 -0.000006249 33 8 -0.000039953 -0.000048567 0.000143297 34 1 -0.000030349 0.000004955 -0.000060584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188402 RMS 0.000060344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224243 RMS 0.000053197 Search for a local minimum. Step number 33 out of a maximum of 177 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 29 30 31 32 33 DE= -9.13D-06 DEPred=-7.67D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 1.2760D+00 1.4312D-01 Trust test= 1.19D+00 RLast= 4.77D-02 DXMaxT set to 7.59D-01 ITU= 1 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 1 ITU= 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00062 0.00237 0.00452 0.00917 0.01401 Eigenvalues --- 0.01417 0.01520 0.01657 0.01784 0.01813 Eigenvalues --- 0.01913 0.01964 0.01985 0.02061 0.02162 Eigenvalues --- 0.02186 0.02202 0.02206 0.02213 0.02226 Eigenvalues --- 0.02248 0.02302 0.02338 0.02414 0.02433 Eigenvalues --- 0.02828 0.06423 0.06648 0.08374 0.10108 Eigenvalues --- 0.10308 0.10706 0.15502 0.15675 0.15789 Eigenvalues --- 0.15963 0.15994 0.15997 0.16016 0.16040 Eigenvalues --- 0.16072 0.16135 0.16163 0.16337 0.16626 Eigenvalues --- 0.20287 0.20566 0.22003 0.22050 0.22491 Eigenvalues --- 0.22698 0.23099 0.23945 0.24199 0.25009 Eigenvalues --- 0.25035 0.25731 0.26690 0.28649 0.29693 Eigenvalues --- 0.31323 0.33224 0.34107 0.34194 0.34512 Eigenvalues --- 0.34870 0.34970 0.35310 0.35451 0.35555 Eigenvalues --- 0.35574 0.35769 0.35870 0.35903 0.36121 Eigenvalues --- 0.36404 0.36710 0.37420 0.38627 0.39878 Eigenvalues --- 0.42309 0.42648 0.42926 0.43501 0.46185 Eigenvalues --- 0.46548 0.47198 0.48110 0.48986 0.49760 Eigenvalues --- 0.51219 0.52175 0.52402 0.55197 0.68858 Eigenvalues --- 0.80405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 RFO step: Lambda=-1.99339564D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24117 0.17928 -0.43910 0.04129 0.03160 RFO-DIIS coefs: -0.00042 -0.05382 Iteration 1 RMS(Cart)= 0.05420505 RMS(Int)= 0.00085587 Iteration 2 RMS(Cart)= 0.00142400 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84220 0.00001 -0.00078 0.00003 -0.00076 2.84144 R2 2.88036 -0.00005 -0.00128 0.00033 -0.00095 2.87941 R3 2.07389 -0.00007 0.00005 0.00004 0.00008 2.07397 R4 2.73011 -0.00009 0.00122 -0.00017 0.00105 2.73116 R5 2.58264 0.00006 -0.00007 0.00010 0.00002 2.58266 R6 2.05271 0.00002 0.00009 0.00008 0.00017 2.05288 R7 2.75531 -0.00003 0.00030 -0.00008 0.00022 2.75553 R8 2.75252 0.00007 0.00033 0.00007 0.00040 2.75291 R9 2.56142 0.00002 -0.00018 0.00012 -0.00006 2.56136 R10 2.05051 -0.00001 0.00001 -0.00004 -0.00003 2.05048 R11 2.70331 -0.00001 0.00025 -0.00008 0.00018 2.70349 R12 2.04305 -0.00000 0.00006 -0.00003 0.00002 2.04307 R13 2.69922 0.00000 0.00028 -0.00016 0.00012 2.69934 R14 2.57741 0.00012 -0.00055 0.00037 -0.00018 2.57723 R15 2.56677 0.00007 -0.00007 0.00010 0.00003 2.56680 R16 2.04352 -0.00002 -0.00001 -0.00003 -0.00004 2.04348 R17 2.04065 0.00003 0.00015 -0.00002 0.00013 2.04078 R18 2.41956 0.00004 0.00052 -0.00016 0.00036 2.41991 R19 2.41957 -0.00007 0.00030 -0.00016 0.00014 2.41970 R20 2.64958 -0.00001 0.00069 -0.00019 0.00050 2.65008 R21 2.62790 -0.00002 -0.00046 0.00012 -0.00034 2.62756 R22 2.61295 -0.00008 -0.00086 0.00006 -0.00080 2.61215 R23 2.04706 0.00002 0.00025 -0.00005 0.00020 2.04726 R24 2.64863 -0.00001 0.00080 -0.00017 0.00062 2.64926 R25 2.04749 0.00000 -0.00001 0.00001 0.00000 2.04750 R26 2.63159 -0.00002 -0.00067 0.00029 -0.00038 2.63121 R27 2.57926 -0.00015 -0.00034 -0.00012 -0.00046 2.57880 R28 2.63952 0.00007 0.00058 0.00004 0.00062 2.64014 R29 2.04245 0.00000 0.00004 -0.00007 -0.00002 2.04242 R30 2.05033 -0.00001 -0.00003 -0.00002 -0.00005 2.05028 R31 2.69764 0.00000 -0.00008 0.00012 0.00004 2.69768 R32 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R33 2.06528 -0.00002 0.00002 -0.00010 -0.00008 2.06520 R34 2.06517 0.00001 0.00002 -0.00001 0.00001 2.06518 R35 1.82423 0.00006 -0.00004 0.00006 0.00001 1.82424 A1 1.97699 -0.00022 0.00098 -0.00007 0.00091 1.97790 A2 1.86226 0.00010 0.00040 0.00025 0.00066 1.86292 A3 1.93756 -0.00002 0.00054 -0.00015 0.00039 1.93795 A4 1.85812 -0.00005 -0.00004 -0.00060 -0.00064 1.85748 A5 1.93818 0.00022 -0.00129 0.00056 -0.00074 1.93744 A6 1.88503 -0.00002 -0.00062 -0.00002 -0.00064 1.88439 A7 2.28802 0.00010 0.00214 -0.00014 0.00199 2.29001 A8 1.96084 -0.00007 -0.00179 0.00011 -0.00169 1.95915 A9 2.03335 -0.00003 -0.00035 0.00005 -0.00031 2.03304 A10 2.08068 -0.00005 -0.00078 0.00026 -0.00051 2.08016 A11 2.19984 0.00003 0.00090 -0.00037 0.00053 2.20037 A12 2.00266 0.00002 -0.00012 0.00010 -0.00002 2.00264 A13 2.14566 0.00000 0.00007 -0.00003 0.00004 2.14571 A14 2.05525 -0.00001 -0.00007 -0.00004 -0.00012 2.05513 A15 2.08226 0.00001 0.00001 0.00007 0.00008 2.08234 A16 2.10726 -0.00001 0.00014 -0.00014 -0.00000 2.10726 A17 2.10559 -0.00001 0.00012 0.00008 0.00019 2.10578 A18 2.07033 0.00002 -0.00026 0.00007 -0.00019 2.07014 A19 2.05854 0.00004 -0.00023 0.00024 0.00001 2.05856 A20 2.11233 -0.00011 -0.00015 -0.00002 -0.00017 2.11216 A21 2.11231 0.00007 0.00038 -0.00022 0.00016 2.11247 A22 2.12091 -0.00003 0.00017 -0.00010 0.00007 2.12098 A23 2.06372 0.00004 -0.00015 0.00023 0.00008 2.06380 A24 2.09856 -0.00001 -0.00002 -0.00013 -0.00015 2.09840 A25 2.13130 -0.00003 -0.00002 -0.00008 -0.00010 2.13120 A26 2.06599 0.00001 -0.00043 0.00014 -0.00029 2.06571 A27 2.08587 0.00002 0.00045 -0.00005 0.00040 2.08626 A28 2.10088 0.00017 0.00024 0.00004 0.00028 2.10116 A29 2.09893 -0.00010 -0.00018 0.00014 -0.00004 2.09889 A30 2.08338 -0.00007 -0.00006 -0.00018 -0.00024 2.08314 A31 2.12212 0.00003 -0.00151 0.00081 -0.00070 2.12142 A32 2.10351 -0.00010 0.00137 -0.00091 0.00046 2.10397 A33 2.05752 0.00007 0.00014 0.00009 0.00023 2.05775 A34 2.11407 -0.00006 -0.00012 -0.00007 -0.00018 2.11389 A35 2.08982 0.00000 0.00007 -0.00022 -0.00014 2.08967 A36 2.07930 0.00006 0.00004 0.00028 0.00032 2.07962 A37 2.09918 0.00002 -0.00008 0.00006 -0.00003 2.09915 A38 2.11054 -0.00004 0.00026 -0.00015 0.00011 2.11065 A39 2.07345 0.00001 -0.00018 0.00009 -0.00009 2.07336 A40 2.08519 0.00006 0.00030 0.00008 0.00038 2.08557 A41 2.02185 0.00005 -0.00026 -0.00005 -0.00031 2.02154 A42 2.17615 -0.00011 -0.00004 -0.00003 -0.00007 2.17608 A43 2.08379 -0.00008 -0.00027 -0.00019 -0.00046 2.08334 A44 2.11630 -0.00001 0.00022 -0.00017 0.00006 2.11635 A45 2.08309 0.00010 0.00005 0.00036 0.00040 2.08349 A46 2.12659 -0.00001 0.00002 0.00002 0.00004 2.12663 A47 2.08537 0.00002 -0.00021 0.00005 -0.00017 2.08520 A48 2.07123 -0.00001 0.00019 -0.00007 0.00012 2.07135 A49 2.06411 -0.00014 -0.00045 0.00024 -0.00021 2.06390 A50 1.84746 0.00001 0.00009 -0.00004 0.00005 1.84751 A51 1.93979 0.00003 -0.00014 0.00026 0.00011 1.93991 A52 1.94042 -0.00006 -0.00004 -0.00033 -0.00037 1.94005 A53 1.91140 -0.00003 0.00018 -0.00028 -0.00010 1.91130 A54 1.91067 0.00004 -0.00002 0.00021 0.00019 1.91087 A55 1.91290 0.00002 -0.00006 0.00018 0.00012 1.91301 A56 1.87374 -0.00001 -0.00078 0.00025 -0.00053 1.87320 D1 1.64831 0.00006 0.01428 0.00057 0.01485 1.66315 D2 -1.44304 0.00010 0.01478 0.00022 0.01500 -1.42804 D3 -2.59607 -0.00006 0.01502 -0.00004 0.01498 -2.58109 D4 0.59577 -0.00002 0.01553 -0.00039 0.01514 0.61091 D5 -0.54623 -0.00004 0.01481 0.00000 0.01481 -0.53141 D6 2.64561 0.00000 0.01532 -0.00034 0.01497 2.66058 D7 -1.07315 0.00008 0.06539 0.00016 0.06555 -1.00760 D8 2.07808 0.00002 0.06744 -0.00029 0.06715 2.14523 D9 -3.11439 0.00011 0.06439 0.00027 0.06466 -3.04973 D10 0.03684 0.00005 0.06644 -0.00019 0.06625 0.10309 D11 1.12105 0.00005 0.06584 0.00034 0.06619 1.18724 D12 -2.01091 -0.00001 0.06789 -0.00011 0.06778 -1.94312 D13 3.07404 -0.00006 -0.00551 0.00015 -0.00536 3.06868 D14 0.85803 0.00008 -0.00622 -0.00007 -0.00629 0.85174 D15 -1.17323 0.00003 -0.00509 0.00036 -0.00473 -1.17796 D16 -3.11190 0.00007 -0.00004 0.00003 -0.00001 -3.11191 D17 0.02653 0.00006 -0.00122 0.00050 -0.00072 0.02581 D18 -0.02224 0.00002 -0.00059 0.00039 -0.00020 -0.02244 D19 3.11619 0.00001 -0.00177 0.00086 -0.00091 3.11528 D20 3.13000 -0.00001 -0.00008 0.00033 0.00026 3.13026 D21 -0.00668 -0.00001 -0.00064 0.00052 -0.00012 -0.00680 D22 -0.00878 -0.00000 0.00097 -0.00008 0.00089 -0.00789 D23 3.13773 -0.00000 0.00041 0.00011 0.00051 3.13824 D24 -3.12947 0.00000 0.00005 -0.00024 -0.00019 -3.12966 D25 0.01993 -0.00000 -0.00050 -0.00069 -0.00119 0.01874 D26 0.00908 -0.00001 -0.00108 0.00021 -0.00087 0.00821 D27 -3.12471 -0.00002 -0.00163 -0.00024 -0.00187 -3.12658 D28 0.00374 0.00001 0.00017 -0.00040 -0.00023 0.00351 D29 -3.13580 -0.00000 -0.00041 0.00021 -0.00020 -3.13600 D30 3.14035 0.00001 0.00074 -0.00059 0.00015 3.14050 D31 0.00080 0.00000 0.00016 0.00002 0.00018 0.00099 D32 0.00157 -0.00000 -0.00124 0.00074 -0.00049 0.00108 D33 -3.13953 0.00000 -0.00165 0.00081 -0.00083 -3.14036 D34 3.14116 0.00001 -0.00066 0.00014 -0.00052 3.14063 D35 0.00005 0.00001 -0.00107 0.00021 -0.00086 -0.00081 D36 -0.00121 -0.00001 0.00113 -0.00062 0.00051 -0.00070 D37 3.13910 -0.00001 0.00081 -0.00035 0.00046 3.13956 D38 3.13990 -0.00002 0.00154 -0.00069 0.00085 3.14075 D39 -0.00298 -0.00002 0.00122 -0.00042 0.00080 -0.00218 D40 3.14130 -0.00001 -0.00025 -0.00089 -0.00114 3.14016 D41 0.00067 -0.00002 -0.00073 -0.00076 -0.00149 -0.00083 D42 0.00021 -0.00001 -0.00067 -0.00082 -0.00149 -0.00129 D43 -3.14042 -0.00001 -0.00115 -0.00069 -0.00184 3.14092 D44 -0.00446 0.00002 0.00006 0.00014 0.00020 -0.00425 D45 3.12924 0.00002 0.00061 0.00060 0.00121 3.13045 D46 3.13845 0.00002 0.00038 -0.00013 0.00025 3.13870 D47 -0.01104 0.00002 0.00093 0.00033 0.00126 -0.00977 D48 -3.12658 -0.00005 0.00382 0.00042 0.00424 -3.12234 D49 0.01750 -0.00003 0.00614 0.00001 0.00614 0.02364 D50 0.00563 0.00001 0.00182 0.00086 0.00268 0.00831 D51 -3.13348 0.00003 0.00414 0.00044 0.00459 -3.12890 D52 3.13417 0.00007 -0.00349 0.00001 -0.00349 3.13068 D53 -0.00953 0.00008 -0.00426 0.00101 -0.00326 -0.01279 D54 0.00186 0.00001 -0.00152 -0.00043 -0.00194 -0.00008 D55 3.14134 0.00002 -0.00229 0.00057 -0.00171 3.13963 D56 -0.00833 -0.00002 -0.00074 -0.00081 -0.00155 -0.00988 D57 3.13938 -0.00001 0.00088 -0.00083 0.00005 3.13943 D58 3.13080 -0.00004 -0.00305 -0.00039 -0.00345 3.12735 D59 -0.00468 -0.00003 -0.00142 -0.00042 -0.00184 -0.00652 D60 0.00344 0.00001 -0.00069 0.00030 -0.00039 0.00306 D61 -3.13749 0.00002 0.00032 0.00090 0.00122 -3.13626 D62 3.13905 -0.00000 -0.00228 0.00033 -0.00196 3.13710 D63 -0.00187 0.00001 -0.00127 0.00093 -0.00035 -0.00222 D64 0.00387 0.00001 0.00099 0.00012 0.00111 0.00498 D65 -3.14072 -0.00001 0.00221 -0.00055 0.00166 -3.13906 D66 -3.13845 0.00000 -0.00011 -0.00054 -0.00065 -3.13910 D67 0.00014 -0.00003 0.00110 -0.00120 -0.00010 0.00004 D68 3.13925 -0.00000 -0.00133 0.00083 -0.00050 3.13874 D69 -0.00164 0.00001 -0.00027 0.00147 0.00120 -0.00044 D70 -0.00659 -0.00002 0.00013 -0.00005 0.00008 -0.00651 D71 3.13710 -0.00003 0.00089 -0.00104 -0.00015 3.13695 D72 3.13795 0.00001 -0.00106 0.00060 -0.00046 3.13749 D73 -0.00155 -0.00000 -0.00030 -0.00039 -0.00069 -0.00224 D74 3.13980 0.00003 -0.00075 0.00145 0.00070 3.14050 D75 -1.06950 0.00002 -0.00055 0.00122 0.00068 -1.06883 D76 1.06645 0.00001 -0.00076 0.00140 0.00064 1.06710 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.217111 0.001800 NO RMS Displacement 0.054231 0.001200 NO Predicted change in Energy=-9.786972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355483 -0.533729 0.293428 2 6 0 0.532446 -0.672933 1.780100 3 6 0 1.391628 -0.056819 2.646148 4 6 0 1.362507 -0.422669 4.057372 5 6 0 2.188307 0.129968 4.979212 6 6 0 3.145553 1.123642 4.601089 7 6 0 3.200165 1.512180 3.227603 8 6 0 2.374347 0.961475 2.300399 9 1 0 2.436135 1.286589 1.272422 10 1 0 3.920630 2.264303 2.936756 11 7 0 3.980211 1.682446 5.523619 12 8 0 4.833675 2.569848 5.171541 13 8 0 3.917941 1.323567 6.751171 14 1 0 2.138357 -0.172782 6.015904 15 1 0 0.645811 -1.175180 4.369537 16 1 0 -0.120797 -1.430970 2.202924 17 6 0 1.124029 -1.578637 -0.506087 18 6 0 2.514255 -1.718048 -0.385873 19 6 0 3.205531 -2.653886 -1.132245 20 6 0 2.520942 -3.494628 -2.021002 21 6 0 1.139426 -3.377436 -2.149052 22 6 0 0.460152 -2.418839 -1.393030 23 1 0 -0.615711 -2.334192 -1.504789 24 1 0 0.582874 -4.012358 -2.823784 25 8 0 3.291235 -4.388472 -2.706523 26 6 0 2.646511 -5.272658 -3.623278 27 1 0 3.436589 -5.885497 -4.050406 28 1 0 1.924087 -5.913263 -3.111353 29 1 0 2.144709 -4.717674 -4.419833 30 1 0 4.279949 -2.757679 -1.038435 31 1 0 3.059739 -1.086739 0.305196 32 1 0 -0.708429 -0.703818 0.084477 33 8 0 0.688033 0.802430 -0.145755 34 1 0 0.620682 0.813663 -1.108686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503624 0.000000 3 C 2.614638 1.366685 0.000000 4 C 3.897910 2.436719 1.458165 0.000000 5 C 5.075068 3.690643 2.472403 1.355413 0.000000 6 C 5.393266 4.244289 2.879503 2.421975 1.430624 7 C 4.570267 3.739881 2.463870 2.794485 2.450000 8 C 3.215490 2.516863 1.456778 2.454919 2.811060 9 H 2.932763 2.778758 2.186976 3.439504 3.890950 10 H 5.246564 4.630874 3.444984 3.875512 3.424610 11 N 6.738322 5.607925 4.243306 3.665210 2.432588 12 O 7.313165 6.365381 5.012453 4.716518 3.603883 13 O 7.605465 6.337124 5.013875 4.103187 2.748845 14 H 6.004636 4.557537 3.453449 2.121376 1.081149 15 H 4.136474 2.640131 2.185645 1.085068 2.110547 16 H 2.162882 1.086337 2.090973 2.579891 3.933989 17 C 1.523720 2.529214 3.510574 4.713628 5.842990 18 C 2.554282 3.116291 3.634986 4.769377 5.683797 19 C 3.827582 4.421687 4.930645 5.941986 6.792238 20 C 4.337364 5.134633 5.905605 6.908367 7.889952 21 C 3.829745 4.808430 5.838155 6.877508 8.013376 22 C 2.531548 3.622453 4.770927 5.874165 7.077316 23 H 2.723687 3.855975 5.142579 6.205232 7.481770 24 H 4.676492 5.687710 6.798568 7.800256 8.979033 25 O 5.698894 6.445614 7.143026 8.074519 8.983500 26 C 6.561010 7.404272 8.251389 9.174064 10.168636 27 H 7.550068 8.342642 9.110389 9.994017 10.921448 28 H 6.556862 7.302331 8.229841 9.047243 10.101866 29 H 6.551455 7.576180 8.498165 9.535299 10.575613 30 H 4.703323 5.131674 5.404923 6.319097 6.994679 31 H 2.760246 2.955298 3.053422 4.171379 4.907769 32 H 1.097497 2.101395 3.375056 4.489066 5.748453 33 O 1.445265 2.431012 3.004676 4.429679 5.382223 34 H 1.962579 3.250051 3.930759 5.363485 6.323558 6 7 8 9 10 6 C 0.000000 7 C 1.428428 0.000000 8 C 2.431920 1.358293 0.000000 9 H 3.407323 2.111248 1.079932 0.000000 10 H 2.161448 1.081365 2.119741 2.435089 0.000000 11 N 1.363810 2.430874 3.672567 4.540215 2.652163 12 O 2.294926 2.750620 4.108360 4.753744 2.433367 13 O 2.293339 3.600876 4.724740 5.675721 3.928709 14 H 2.167224 3.426537 3.891942 4.971827 4.312428 15 H 3.403955 3.879515 3.440125 4.342544 4.960579 16 H 4.790228 4.554217 3.458184 3.845629 5.525096 17 C 6.121448 5.272943 3.986455 3.618596 5.868759 18 C 5.774386 4.895105 3.796771 3.432767 5.373721 19 C 6.866181 6.030291 5.054181 4.679930 6.423140 20 C 8.097571 7.285419 6.209094 5.806365 7.726822 21 C 8.357551 7.554033 6.336307 5.927991 8.088867 22 C 7.462574 6.656638 5.360231 4.973866 7.256292 23 H 7.961500 7.193819 5.855026 5.489693 7.839125 24 H 9.384805 8.601745 7.362447 6.949268 9.149913 25 O 9.154552 8.368981 7.384570 6.983518 8.746551 26 C 10.430816 9.657905 8.603978 8.187543 10.072895 27 H 11.138272 10.380315 9.399048 8.987337 10.745882 28 H 10.511507 9.846215 8.760811 8.444972 10.365250 29 H 10.793503 9.920099 8.801533 8.278761 10.296665 30 H 6.939433 6.131615 5.348946 5.009572 6.414948 31 H 4.831961 3.913382 2.940370 2.637631 4.346921 32 H 6.212292 5.483338 4.145723 3.906561 6.194629 33 O 5.354915 4.265454 2.975335 2.302498 4.699855 34 H 6.250807 5.093629 3.836541 3.031370 5.418451 11 12 13 14 15 11 N 0.000000 12 O 1.280563 0.000000 13 O 1.280452 2.210660 0.000000 14 H 2.660196 3.936967 2.438564 0.000000 15 H 4.540501 5.675090 4.756338 2.437831 0.000000 16 H 6.126878 7.026096 6.677232 4.607128 2.312429 17 C 7.426291 7.950275 8.300393 6.748456 4.915606 18 C 6.973843 7.392605 7.884108 6.596355 5.138065 19 C 7.981506 8.347214 8.858663 7.641386 6.245667 20 C 9.265682 9.688100 10.105327 8.704763 7.052301 21 C 9.619893 10.129598 10.441913 8.828034 6.898232 22 C 8.777891 9.333182 9.606764 7.921707 5.898164 23 H 9.308835 9.915584 10.104162 8.295626 6.119024 24 H 10.660761 11.194640 11.457510 9.762272 7.732878 25 O 10.250169 10.623617 11.066532 9.756122 8.209394 26 C 11.567971 11.984884 12.359447 10.916996 9.202023 27 H 12.216024 12.589242 12.995244 11.646936 10.043454 28 H 11.682688 12.207998 12.394215 10.784520 8.946907 29 H 11.966739 12.342325 12.823116 11.382474 9.594217 30 H 7.928751 8.200790 8.801453 7.812285 6.705029 31 H 5.978929 6.340252 6.935177 5.856317 4.727974 32 H 7.567157 8.204269 8.364114 6.600607 4.518616 33 O 6.614731 6.970205 7.633576 6.404727 4.929563 34 H 7.485231 7.763681 8.538692 7.350931 5.828126 16 17 18 19 20 16 H 0.000000 17 C 2.984986 0.000000 18 C 3.705102 1.402360 0.000000 19 C 4.866553 2.425054 1.382291 0.000000 20 C 5.392497 2.813779 2.414525 1.401926 0.000000 21 C 4.931186 2.436237 2.784336 2.413755 1.392379 22 C 3.774159 1.390445 2.392657 2.767735 2.408013 23 H 3.848102 2.143587 3.380576 3.852647 3.384034 24 H 5.694428 3.404051 3.864906 3.403686 2.160697 25 O 6.670192 4.175389 3.622193 2.344032 1.364642 26 C 7.507410 5.067605 4.809734 3.657283 2.396758 27 H 8.461794 6.038143 5.625579 4.360316 3.266978 28 H 7.246658 5.120204 5.037497 4.022749 2.719356 29 H 7.732779 5.119839 5.040552 4.024028 2.718784 30 H 5.624334 3.410771 2.150429 1.083488 2.145375 31 H 3.719634 2.155717 1.083365 2.131536 3.391081 32 H 2.315573 2.114705 3.411097 4.538972 4.759255 33 O 3.340446 2.447328 3.121786 4.388289 5.033966 34 H 4.068775 2.517852 3.243090 4.325031 4.796319 21 22 23 24 25 21 C 0.000000 22 C 1.397101 0.000000 23 H 2.141014 1.084960 0.000000 24 H 1.080804 2.145092 2.447977 0.000000 25 O 2.441977 3.690495 4.574764 2.736866 0.000000 26 C 2.834875 4.230657 4.874902 2.546792 1.427548 27 H 3.896469 5.285692 5.959284 3.627250 2.016986 28 H 2.823497 4.160137 4.673475 2.344139 2.087575 29 H 2.821928 4.157393 4.668875 2.341832 2.087661 30 H 3.388282 3.851155 4.936022 4.293024 2.533685 31 H 3.867587 3.378803 4.282653 4.948194 4.474984 32 H 3.943534 2.547529 2.278702 4.590412 6.112583 33 O 4.657063 3.461820 3.658568 5.510452 6.346626 34 H 4.349341 3.248952 3.405078 5.121861 6.061942 26 27 28 29 30 26 C 0.000000 27 H 1.087305 0.000000 28 H 1.092859 1.780521 0.000000 29 H 1.092846 1.780236 1.786121 0.000000 30 H 3.959123 4.423401 4.450257 4.453615 0.000000 31 H 5.755483 6.491638 6.021449 6.028837 2.467042 32 H 6.773284 7.818455 6.654456 6.673849 5.510280 33 O 7.268803 8.217617 7.444672 7.131704 5.135476 34 H 6.889881 7.839757 7.138702 6.624353 5.113672 31 32 33 34 31 H 0.000000 32 H 3.794000 0.000000 33 O 3.065502 2.066857 0.000000 34 H 3.399939 2.343699 0.965348 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922999 1.962213 0.170524 2 6 0 -0.244089 1.628851 -0.716979 3 6 0 -1.419327 0.982639 -0.454196 4 6 0 -2.369254 0.765335 -1.538938 5 6 0 -3.550237 0.122857 -1.366761 6 6 0 -3.928918 -0.379273 -0.081790 7 6 0 -3.026175 -0.180518 1.007228 8 6 0 -1.841863 0.463099 0.839537 9 1 0 -1.188244 0.604761 1.687456 10 1 0 -3.308410 -0.556418 1.981083 11 7 0 -5.115161 -1.027820 0.097630 12 8 0 -5.441339 -1.473793 1.252860 13 8 0 -5.913605 -1.197127 -0.888970 14 1 0 -4.225102 -0.022458 -2.198821 15 1 0 -2.104824 1.135889 -2.523894 16 1 0 -0.076455 1.929590 -1.747310 17 6 0 2.046852 0.935688 0.100356 18 6 0 1.825284 -0.416435 0.399162 19 6 0 2.856250 -1.336132 0.354509 20 6 0 4.149452 -0.931228 -0.004766 21 6 0 4.388504 0.405431 -0.312850 22 6 0 3.335283 1.321387 -0.252516 23 1 0 3.534984 2.360899 -0.490578 24 1 0 5.373729 0.748266 -0.595578 25 8 0 5.095874 -1.914131 -0.025601 26 6 0 6.430365 -1.559679 -0.388083 27 1 0 7.006362 -2.480513 -0.337823 28 1 0 6.469836 -1.159496 -1.404270 29 1 0 6.848058 -0.829884 0.309945 30 1 0 2.682084 -2.379753 0.587888 31 1 0 0.830263 -0.751586 0.666159 32 1 0 1.341842 2.906726 -0.199564 33 8 0 0.494549 2.168904 1.535259 34 1 0 1.287420 2.312484 2.066896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7932629 0.1238336 0.1166290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1408.8541057094 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.77D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002513 0.000181 0.000088 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1722 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-14 for 2129 2101. Error on total polarization charges = 0.02458 SCF Done: E(RB3LYP) = -935.972244685 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141185 0.000169660 -0.000010803 2 6 -0.000046855 0.000026396 0.000004335 3 6 -0.000043192 -0.000028423 0.000031828 4 6 0.000001447 -0.000013278 -0.000020613 5 6 0.000058868 0.000024055 0.000036544 6 6 -0.000106851 -0.000046443 -0.000089939 7 6 0.000049091 -0.000005298 0.000054715 8 6 -0.000008809 -0.000000967 -0.000132336 9 1 0.000021330 -0.000039040 0.000042418 10 1 -0.000023733 0.000002727 -0.000007161 11 7 0.000076619 0.000052134 0.000024427 12 8 -0.000019493 -0.000000671 0.000061482 13 8 0.000002904 -0.000020224 -0.000033003 14 1 -0.000019991 -0.000010763 -0.000013257 15 1 -0.000006898 0.000006888 -0.000000543 16 1 -0.000010430 0.000015913 0.000029636 17 6 0.000581221 -0.000079766 0.000176562 18 6 -0.000140641 0.000071775 -0.000009176 19 6 -0.000035395 -0.000232254 -0.000182095 20 6 0.000267326 0.000066537 0.000121242 21 6 -0.000211951 0.000105830 0.000012529 22 6 -0.000035035 -0.000026268 -0.000048305 23 1 -0.000029871 -0.000024233 -0.000015309 24 1 0.000031188 -0.000000990 -0.000014824 25 8 -0.000039665 0.000041626 0.000022390 26 6 -0.000036509 -0.000015888 -0.000036478 27 1 -0.000005937 -0.000018544 0.000019486 28 1 0.000007526 -0.000002721 -0.000011858 29 1 -0.000001359 0.000015690 0.000010320 30 1 0.000003003 0.000007613 -0.000005225 31 1 -0.000070451 0.000051088 0.000001756 32 1 -0.000007169 0.000021208 -0.000012308 33 8 -0.000032704 -0.000155732 0.000030383 34 1 -0.000026397 0.000042366 -0.000036820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581221 RMS 0.000089475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292414 RMS 0.000051404 Search for a local minimum. Step number 34 out of a maximum of 177 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 29 31 32 33 34 DE= -6.85D-06 DEPred=-9.79D-06 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.2760D+00 5.0175D-01 Trust test= 7.00D-01 RLast= 1.67D-01 DXMaxT set to 7.59D-01 ITU= 1 1 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 1 ITU= 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00062 0.00248 0.00440 0.00921 0.01406 Eigenvalues --- 0.01420 0.01511 0.01658 0.01801 0.01820 Eigenvalues --- 0.01911 0.01962 0.01982 0.02053 0.02161 Eigenvalues --- 0.02187 0.02203 0.02209 0.02219 0.02232 Eigenvalues --- 0.02250 0.02300 0.02342 0.02408 0.02424 Eigenvalues --- 0.02839 0.06435 0.06671 0.08387 0.10117 Eigenvalues --- 0.10327 0.10707 0.15541 0.15655 0.15746 Eigenvalues --- 0.15960 0.15993 0.15998 0.16018 0.16042 Eigenvalues --- 0.16071 0.16107 0.16135 0.16332 0.16653 Eigenvalues --- 0.20080 0.20691 0.21997 0.22058 0.22527 Eigenvalues --- 0.22679 0.23095 0.24008 0.24194 0.25015 Eigenvalues --- 0.25027 0.25668 0.26670 0.28563 0.29719 Eigenvalues --- 0.31539 0.33141 0.34106 0.34198 0.34426 Eigenvalues --- 0.34892 0.34971 0.35307 0.35419 0.35555 Eigenvalues --- 0.35571 0.35793 0.35859 0.35901 0.36073 Eigenvalues --- 0.36540 0.36791 0.37571 0.38593 0.39984 Eigenvalues --- 0.42225 0.42681 0.42997 0.43497 0.46478 Eigenvalues --- 0.46662 0.47209 0.48145 0.48990 0.49906 Eigenvalues --- 0.50997 0.52140 0.52416 0.55076 0.68879 Eigenvalues --- 0.80475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.53439015D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36074 0.99754 0.00878 -0.43612 0.09100 RFO-DIIS coefs: -0.01041 0.04001 -0.05155 Iteration 1 RMS(Cart)= 0.00477096 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84144 -0.00002 0.00003 0.00004 0.00007 2.84150 R2 2.87941 0.00015 -0.00036 0.00049 0.00013 2.87955 R3 2.07397 0.00001 -0.00008 0.00000 -0.00007 2.07390 R4 2.73116 -0.00012 0.00025 -0.00020 0.00006 2.73121 R5 2.58266 -0.00007 -0.00003 0.00003 0.00000 2.58266 R6 2.05288 0.00001 -0.00009 0.00007 -0.00002 2.05286 R7 2.75553 -0.00003 0.00002 -0.00012 -0.00010 2.75544 R8 2.75291 0.00001 -0.00009 0.00006 -0.00003 2.75288 R9 2.56136 -0.00001 -0.00011 0.00013 0.00001 2.56137 R10 2.05048 -0.00000 0.00002 -0.00003 -0.00001 2.05047 R11 2.70349 -0.00002 0.00012 -0.00013 -0.00001 2.70348 R12 2.04307 -0.00001 0.00007 -0.00007 -0.00001 2.04307 R13 2.69934 -0.00001 0.00014 -0.00020 -0.00006 2.69928 R14 2.57723 0.00009 -0.00032 0.00044 0.00012 2.57735 R15 2.56680 0.00004 -0.00004 0.00009 0.00006 2.56686 R16 2.04348 -0.00001 0.00003 -0.00004 -0.00002 2.04347 R17 2.04078 -0.00005 0.00015 -0.00016 -0.00000 2.04077 R18 2.41991 -0.00003 0.00024 -0.00026 -0.00002 2.41990 R19 2.41970 -0.00003 0.00009 -0.00018 -0.00009 2.41962 R20 2.65008 -0.00016 0.00003 -0.00022 -0.00019 2.64989 R21 2.62756 0.00005 0.00006 0.00009 0.00015 2.62771 R22 2.61215 0.00018 0.00002 0.00016 0.00018 2.61233 R23 2.04726 -0.00000 0.00004 -0.00007 -0.00003 2.04723 R24 2.64926 -0.00014 0.00001 -0.00019 -0.00018 2.64908 R25 2.04750 0.00000 0.00001 -0.00000 0.00001 2.04750 R26 2.63121 0.00011 -0.00010 0.00025 0.00014 2.63136 R27 2.57880 -0.00006 0.00007 -0.00009 -0.00002 2.57878 R28 2.64014 -0.00013 -0.00010 -0.00004 -0.00014 2.64000 R29 2.04242 -0.00001 0.00007 -0.00008 -0.00001 2.04241 R30 2.05028 0.00003 0.00004 -0.00002 0.00003 2.05031 R31 2.69768 0.00004 -0.00012 0.00013 0.00001 2.69769 R32 2.05471 -0.00000 0.00002 -0.00002 0.00000 2.05471 R33 2.06520 -0.00001 0.00004 -0.00006 -0.00002 2.06518 R34 2.06518 0.00000 0.00004 -0.00003 0.00000 2.06518 R35 1.82424 0.00004 0.00001 0.00004 0.00005 1.82430 A1 1.97790 -0.00002 0.00005 0.00017 0.00022 1.97812 A2 1.86292 -0.00001 -0.00028 0.00028 0.00001 1.86292 A3 1.93795 0.00004 -0.00015 -0.00009 -0.00024 1.93771 A4 1.85748 0.00004 0.00061 -0.00059 0.00002 1.85750 A5 1.93744 -0.00002 -0.00020 0.00030 0.00010 1.93754 A6 1.88439 -0.00003 -0.00001 -0.00010 -0.00011 1.88428 A7 2.29001 -0.00007 -0.00057 -0.00005 -0.00062 2.28939 A8 1.95915 0.00006 0.00022 0.00023 0.00045 1.95960 A9 2.03304 0.00001 0.00030 -0.00016 0.00014 2.03318 A10 2.08016 0.00002 -0.00000 0.00017 0.00017 2.08033 A11 2.20037 -0.00005 -0.00002 -0.00026 -0.00028 2.20010 A12 2.00264 0.00003 0.00002 0.00009 0.00011 2.00275 A13 2.14571 -0.00001 -0.00007 0.00000 -0.00007 2.14564 A14 2.05513 0.00000 0.00003 -0.00002 0.00001 2.05515 A15 2.08234 0.00000 0.00004 0.00001 0.00006 2.08240 A16 2.10726 -0.00000 0.00015 -0.00017 -0.00002 2.10724 A17 2.10578 -0.00002 0.00019 -0.00013 0.00006 2.10584 A18 2.07014 0.00002 -0.00034 0.00030 -0.00004 2.07010 A19 2.05856 0.00002 -0.00016 0.00025 0.00009 2.05865 A20 2.11216 -0.00008 -0.00018 0.00004 -0.00014 2.11203 A21 2.11247 0.00005 0.00033 -0.00029 0.00004 2.11251 A22 2.12098 -0.00001 -0.00000 -0.00008 -0.00008 2.12090 A23 2.06380 0.00002 -0.00017 0.00025 0.00009 2.06389 A24 2.09840 -0.00001 0.00017 -0.00017 -0.00000 2.09840 A25 2.13120 -0.00003 0.00007 -0.00009 -0.00003 2.13117 A26 2.06571 0.00002 -0.00014 0.00015 0.00001 2.06572 A27 2.08626 0.00001 0.00006 -0.00005 0.00001 2.08628 A28 2.10116 0.00009 0.00014 -0.00006 0.00008 2.10124 A29 2.09889 -0.00007 -0.00017 0.00010 -0.00007 2.09882 A30 2.08314 -0.00003 0.00003 -0.00003 -0.00001 2.08313 A31 2.12142 0.00025 0.00004 0.00072 0.00075 2.12217 A32 2.10397 -0.00029 0.00009 -0.00083 -0.00075 2.10322 A33 2.05775 0.00004 -0.00013 0.00012 -0.00001 2.05774 A34 2.11389 -0.00003 -0.00000 -0.00004 -0.00004 2.11385 A35 2.08967 -0.00007 0.00017 -0.00024 -0.00007 2.08960 A36 2.07962 0.00010 -0.00017 0.00028 0.00011 2.07972 A37 2.09915 -0.00002 0.00009 -0.00003 0.00006 2.09921 A38 2.11065 0.00001 -0.00005 -0.00005 -0.00009 2.11056 A39 2.07336 0.00001 -0.00004 0.00008 0.00004 2.07340 A40 2.08557 0.00001 -0.00011 0.00009 -0.00002 2.08555 A41 2.02154 0.00009 0.00013 0.00001 0.00014 2.02167 A42 2.17608 -0.00010 -0.00002 -0.00010 -0.00012 2.17596 A43 2.08334 -0.00000 0.00007 -0.00011 -0.00004 2.08330 A44 2.11635 -0.00003 0.00018 -0.00023 -0.00006 2.11630 A45 2.08349 0.00003 -0.00024 0.00034 0.00010 2.08359 A46 2.12663 -0.00001 0.00009 -0.00004 0.00005 2.12668 A47 2.08520 0.00003 -0.00007 0.00009 0.00002 2.08522 A48 2.07135 -0.00002 -0.00002 -0.00005 -0.00007 2.07129 A49 2.06390 -0.00006 -0.00029 0.00023 -0.00006 2.06384 A50 1.84751 0.00001 0.00007 -0.00004 0.00003 1.84754 A51 1.93991 0.00001 -0.00016 0.00019 0.00004 1.93995 A52 1.94005 -0.00002 0.00013 -0.00020 -0.00007 1.93998 A53 1.91130 -0.00002 0.00023 -0.00029 -0.00006 1.91124 A54 1.91087 0.00002 -0.00017 0.00022 0.00005 1.91092 A55 1.91301 0.00000 -0.00010 0.00011 0.00001 1.91302 A56 1.87320 0.00006 -0.00019 0.00032 0.00013 1.87334 D1 1.66315 -0.00006 -0.00598 0.00013 -0.00585 1.65731 D2 -1.42804 -0.00004 -0.00481 -0.00019 -0.00500 -1.43304 D3 -2.58109 -0.00002 -0.00537 -0.00032 -0.00570 -2.58679 D4 0.61091 -0.00001 -0.00421 -0.00065 -0.00485 0.60605 D5 -0.53141 -0.00004 -0.00563 -0.00033 -0.00596 -0.53737 D6 2.66058 -0.00003 -0.00446 -0.00065 -0.00512 2.65547 D7 -1.00760 -0.00003 -0.00010 0.00022 0.00012 -1.00748 D8 2.14523 0.00000 0.00052 -0.00023 0.00029 2.14551 D9 -3.04973 -0.00003 -0.00018 0.00016 -0.00002 -3.04975 D10 0.10309 -0.00000 0.00044 -0.00029 0.00015 0.10324 D11 1.18724 -0.00001 -0.00042 0.00047 0.00005 1.18729 D12 -1.94312 0.00002 0.00020 0.00002 0.00022 -1.94290 D13 3.06868 0.00002 0.00265 -0.00073 0.00193 3.07061 D14 0.85174 0.00003 0.00285 -0.00111 0.00174 0.85348 D15 -1.17796 0.00001 0.00223 -0.00050 0.00173 -1.17623 D16 -3.11191 0.00001 0.00106 -0.00031 0.00075 -3.11117 D17 0.02581 -0.00001 0.00054 0.00009 0.00063 0.02643 D18 -0.02244 -0.00001 -0.00015 0.00004 -0.00012 -0.02256 D19 3.11528 -0.00003 -0.00067 0.00043 -0.00024 3.11504 D20 3.13026 -0.00001 -0.00034 0.00038 0.00004 3.13030 D21 -0.00680 -0.00001 -0.00063 0.00067 0.00004 -0.00676 D22 -0.00789 0.00001 0.00012 0.00003 0.00015 -0.00773 D23 3.13824 0.00001 -0.00017 0.00032 0.00015 3.13839 D24 -3.12966 0.00000 0.00032 -0.00049 -0.00017 -3.12983 D25 0.01874 -0.00000 0.00096 -0.00094 0.00003 0.01877 D26 0.00821 -0.00002 -0.00017 -0.00011 -0.00029 0.00792 D27 -3.12658 -0.00002 0.00047 -0.00056 -0.00009 -3.12667 D28 0.00351 0.00001 0.00023 -0.00011 0.00011 0.00362 D29 -3.13600 -0.00000 -0.00018 0.00022 0.00004 -3.13596 D30 3.14050 0.00001 0.00052 -0.00040 0.00012 3.14061 D31 0.00099 -0.00000 0.00012 -0.00008 0.00004 0.00103 D32 0.00108 -0.00001 -0.00051 0.00025 -0.00026 0.00082 D33 -3.14036 -0.00001 -0.00089 0.00050 -0.00038 -3.14074 D34 3.14063 -0.00000 -0.00011 -0.00007 -0.00018 3.14045 D35 -0.00081 0.00000 -0.00049 0.00018 -0.00031 -0.00112 D36 -0.00070 0.00000 0.00046 -0.00033 0.00012 -0.00057 D37 3.13956 0.00000 0.00003 -0.00003 -0.00000 3.13955 D38 3.14075 -0.00000 0.00083 -0.00059 0.00025 3.14099 D39 -0.00218 -0.00000 0.00041 -0.00029 0.00012 -0.00206 D40 3.14016 0.00002 0.00045 -0.00036 0.00009 3.14025 D41 -0.00083 0.00002 0.00053 -0.00054 -0.00001 -0.00083 D42 -0.00129 0.00003 0.00006 -0.00010 -0.00004 -0.00132 D43 3.14092 0.00003 0.00014 -0.00028 -0.00014 3.14078 D44 -0.00425 0.00002 -0.00011 0.00027 0.00016 -0.00410 D45 3.13045 0.00002 -0.00077 0.00072 -0.00005 3.13041 D46 3.13870 0.00001 0.00032 -0.00003 0.00029 3.13899 D47 -0.00977 0.00002 -0.00033 0.00042 0.00008 -0.00969 D48 -3.12234 0.00001 0.00004 -0.00019 -0.00016 -3.12250 D49 0.02364 0.00001 0.00026 -0.00042 -0.00016 0.02348 D50 0.00831 -0.00002 -0.00057 0.00024 -0.00032 0.00798 D51 -3.12890 -0.00002 -0.00034 0.00001 -0.00033 -3.12923 D52 3.13068 -0.00003 -0.00015 0.00009 -0.00006 3.13062 D53 -0.01279 -0.00002 -0.00082 0.00090 0.00007 -0.01272 D54 -0.00008 0.00000 0.00045 -0.00035 0.00010 0.00002 D55 3.13963 0.00001 -0.00023 0.00046 0.00023 3.13986 D56 -0.00988 0.00002 0.00030 -0.00005 0.00025 -0.00963 D57 3.13943 0.00000 0.00077 -0.00075 0.00002 3.13945 D58 3.12735 0.00002 0.00008 0.00018 0.00025 3.12761 D59 -0.00652 0.00001 0.00055 -0.00053 0.00002 -0.00650 D60 0.00306 -0.00000 0.00011 -0.00005 0.00006 0.00311 D61 -3.13626 -0.00001 -0.00029 0.00015 -0.00014 -3.13640 D62 3.13710 0.00002 -0.00035 0.00064 0.00029 3.13738 D63 -0.00222 0.00001 -0.00075 0.00084 0.00009 -0.00213 D64 0.00498 -0.00002 -0.00023 -0.00005 -0.00028 0.00470 D65 -3.13906 -0.00001 0.00042 -0.00066 -0.00025 -3.13931 D66 -3.13910 -0.00001 0.00021 -0.00027 -0.00006 -3.13916 D67 0.00004 -0.00000 0.00086 -0.00088 -0.00003 0.00001 D68 3.13874 0.00001 -0.00060 0.00064 0.00004 3.13878 D69 -0.00044 0.00001 -0.00103 0.00086 -0.00017 -0.00061 D70 -0.00651 0.00001 -0.00005 0.00026 0.00020 -0.00631 D71 3.13695 0.00001 0.00062 -0.00054 0.00007 3.13702 D72 3.13749 0.00001 -0.00069 0.00086 0.00017 3.13766 D73 -0.00224 0.00000 -0.00002 0.00006 0.00004 -0.00220 D74 3.14050 0.00002 -0.00046 0.00108 0.00062 3.14112 D75 -1.06883 0.00001 -0.00023 0.00081 0.00058 -1.06824 D76 1.06710 0.00000 -0.00037 0.00094 0.00057 1.06767 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.015800 0.001800 NO RMS Displacement 0.004773 0.001200 NO Predicted change in Energy=-1.644646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351535 -0.533566 0.293710 2 6 0 0.527374 -0.671568 1.780662 3 6 0 1.388976 -0.057295 2.645616 4 6 0 1.359368 -0.421146 4.057293 5 6 0 2.187501 0.130051 4.977913 6 6 0 3.147691 1.120144 4.597881 7 6 0 3.203015 1.506524 3.223846 8 6 0 2.374955 0.957122 2.297825 9 1 0 2.437283 1.280524 1.269342 10 1 0 3.925703 2.255942 2.931566 11 7 0 3.984370 1.677736 5.519408 12 8 0 4.840478 2.562008 5.165908 13 8 0 3.921219 1.320846 6.747447 14 1 0 2.137208 -0.171078 6.015056 15 1 0 0.640357 -1.170862 4.370839 16 1 0 -0.128229 -1.426978 2.204511 17 6 0 1.122671 -1.577443 -0.504791 18 6 0 2.512921 -1.715121 -0.384021 19 6 0 3.205597 -2.650515 -1.129826 20 6 0 2.522453 -3.492201 -2.018650 21 6 0 1.140813 -3.376472 -2.147534 22 6 0 0.460156 -2.418598 -1.391972 23 1 0 -0.615753 -2.335161 -1.504347 24 1 0 0.585387 -4.012057 -2.822560 25 8 0 3.293951 -4.385354 -2.703696 26 6 0 2.650445 -5.270358 -3.620528 27 1 0 3.441192 -5.882926 -4.046807 28 1 0 1.928058 -5.911205 -3.108880 29 1 0 2.148878 -4.715978 -4.417655 30 1 0 4.280106 -2.752942 -1.035529 31 1 0 3.057322 -1.082844 0.306991 32 1 0 -0.711856 -0.705582 0.083890 33 8 0 0.681967 0.803103 -0.145617 34 1 0 0.613889 0.814455 -1.108523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503659 0.000000 3 C 2.614302 1.366687 0.000000 4 C 3.897810 2.436796 1.458114 0.000000 5 C 5.074733 3.690668 2.472317 1.355420 0.000000 6 C 5.392507 4.244175 2.879372 2.421964 1.430619 7 C 4.569311 3.739775 2.463862 2.794563 2.450040 8 C 3.214476 2.516673 1.456762 2.454948 2.811060 9 H 2.931403 2.778464 2.186969 3.439513 3.890948 10 H 5.245409 4.630717 3.444970 3.875582 3.424659 11 N 6.737601 5.607876 4.243240 3.665204 2.432547 12 O 7.312421 6.365435 5.012533 4.716605 3.603892 13 O 7.604749 6.336943 5.013636 4.102992 2.748640 14 H 6.004484 4.557647 3.453394 2.121416 1.081145 15 H 4.136731 2.640280 2.185603 1.085063 2.110585 16 H 2.163219 1.086327 2.091056 2.580202 3.934298 17 C 1.523790 2.529483 3.508109 4.712288 5.840329 18 C 2.554796 3.117251 3.631850 4.767633 5.679867 19 C 3.828002 4.422675 4.927359 5.940106 6.787676 20 C 4.337443 5.135278 5.902434 6.906608 7.885733 21 C 3.829458 4.808694 5.835478 6.876162 8.010197 22 C 2.531140 3.622463 4.768708 5.873065 7.074939 23 H 2.722939 3.855588 5.140992 6.204546 7.480320 24 H 4.676080 5.687872 6.796090 7.799107 8.976146 25 O 5.698994 6.446365 7.139759 8.072703 8.978877 26 C 6.560750 7.404671 8.248144 9.172277 10.164246 27 H 7.549948 8.343140 9.107035 9.992070 10.916648 28 H 6.556070 7.302283 8.226366 9.045341 10.097539 29 H 6.551333 7.576652 8.495326 9.533816 10.571763 30 H 4.703847 5.132840 5.401478 6.317026 6.989429 31 H 2.761008 2.956601 3.050294 4.169611 4.903591 32 H 1.097458 2.101400 3.375827 4.489855 5.749436 33 O 1.445295 2.430865 3.005183 4.429685 5.382396 34 H 1.962714 3.250098 3.931191 5.363590 6.323714 6 7 8 9 10 6 C 0.000000 7 C 1.428398 0.000000 8 C 2.431863 1.358323 0.000000 9 H 3.407283 2.111282 1.079931 0.000000 10 H 2.161468 1.081357 2.119760 2.435123 0.000000 11 N 1.363874 2.430932 3.672615 4.540299 2.652299 12 O 2.295028 2.750806 4.108572 4.754027 2.433675 13 O 2.293307 3.600841 4.724655 5.675679 3.928787 14 H 2.167191 3.426536 3.891937 4.971820 4.312430 15 H 3.403965 3.879588 3.440136 4.342525 4.960644 16 H 4.790376 4.554301 3.458116 3.845381 5.525113 17 C 6.116776 5.267012 3.980815 3.611610 5.861773 18 C 5.767236 4.885891 3.788431 3.422458 5.362687 19 C 6.857686 6.019589 5.045176 4.668981 6.409898 20 C 8.089693 7.275588 6.200821 5.796296 7.714590 21 C 8.351512 7.546394 6.329641 5.919754 8.079416 22 C 7.458142 6.650988 5.355048 4.967406 7.249436 23 H 7.958632 7.190086 5.851493 5.485212 7.834563 24 H 9.379117 8.594518 7.356197 6.941512 9.140870 25 O 9.145761 8.358125 7.375758 6.972882 8.732818 26 C 10.422476 9.647638 8.595597 8.177427 10.059891 27 H 11.129231 10.369335 9.390286 8.976875 10.731897 28 H 10.503406 9.836241 8.752490 8.434993 10.352771 29 H 10.786002 9.910766 8.793909 8.269410 10.284738 30 H 6.929536 6.119269 5.339046 4.997727 6.399403 31 H 4.824216 3.903088 2.930956 2.626038 4.334740 32 H 6.213332 5.484428 4.146624 3.907299 6.195711 33 O 5.355473 4.266588 2.976632 2.304598 4.701236 34 H 6.251132 5.094306 3.837305 3.032528 5.419254 11 12 13 14 15 11 N 0.000000 12 O 1.280554 0.000000 13 O 1.280406 2.210608 0.000000 14 H 2.660036 3.936811 2.438222 0.000000 15 H 4.540501 5.675162 4.756146 2.437946 0.000000 16 H 6.127092 7.026373 6.677337 4.607574 2.312855 17 C 7.421353 7.944430 8.296198 6.746522 4.916270 18 C 6.966140 7.383296 7.877704 6.593437 5.139203 19 C 7.971986 8.335436 8.850721 7.637959 6.247172 20 C 9.256769 9.677012 10.097842 8.701650 7.053827 21 C 9.613160 10.121240 10.436290 8.825828 6.899592 22 C 8.773096 9.327349 9.602736 7.920096 5.899094 23 H 9.305783 9.911862 10.101613 8.294786 6.119740 24 H 10.654354 11.186588 11.452190 9.760365 7.734365 25 O 10.239979 10.610761 11.057951 9.752683 8.211186 26 C 11.558277 11.972620 12.351264 10.913778 9.203709 27 H 12.205372 12.575731 12.986172 11.643310 10.045148 28 H 11.673380 12.196296 12.386381 10.781420 8.948476 29 H 11.958002 12.331199 12.815769 11.379706 9.595890 30 H 7.917421 8.186606 8.791999 7.808251 6.706681 31 H 5.970721 6.330376 6.928457 5.853199 4.729094 32 H 7.568329 8.205635 8.365093 6.601635 4.519170 33 O 6.615388 6.971317 7.633816 6.404737 4.929163 34 H 7.485644 7.764437 8.538801 7.350997 5.828001 16 17 18 19 20 16 H 0.000000 17 C 2.987927 0.000000 18 C 3.709339 1.402261 0.000000 19 C 4.871267 2.425022 1.382385 0.000000 20 C 5.396883 2.813797 2.414564 1.401831 0.000000 21 C 4.934703 2.436276 2.784376 2.413727 1.392455 22 C 3.776798 1.390525 2.392633 2.767662 2.407989 23 H 3.849429 2.143681 3.380559 3.852587 3.384019 24 H 5.697660 3.404126 3.864943 3.403623 2.160728 25 O 6.674863 4.175405 3.622299 2.344043 1.364632 26 C 7.511569 5.067497 4.809740 3.657234 2.396713 27 H 8.466122 6.038096 5.625681 4.360362 3.266966 28 H 7.250430 5.119709 5.037266 4.022544 2.719097 29 H 7.736654 5.119961 5.040623 4.024004 2.718899 30 H 5.629339 3.410700 2.150460 1.083491 2.145316 31 H 3.723807 2.155572 1.083348 2.131672 3.391120 32 H 2.314750 2.114753 3.411349 4.538977 4.758852 33 O 3.339577 2.447493 3.122608 4.389175 5.034409 34 H 4.068286 2.518834 3.244993 4.327057 4.797732 21 22 23 24 25 21 C 0.000000 22 C 1.397029 0.000000 23 H 2.140921 1.084975 0.000000 24 H 1.080799 2.145082 2.447939 0.000000 25 O 2.441959 3.690412 4.574660 2.736750 0.000000 26 C 2.834696 4.230409 4.874592 2.546476 1.427554 27 H 3.896318 5.285479 5.958988 3.626921 2.017015 28 H 2.822909 4.159424 4.672643 2.343397 2.087596 29 H 2.822041 4.157462 4.668922 2.341866 2.087621 30 H 3.388290 3.851085 4.935967 4.292995 2.533783 31 H 3.867613 3.378755 4.282607 4.948216 4.475132 32 H 3.942752 2.546804 2.277556 4.589452 6.112107 33 O 4.656937 3.461496 3.657721 5.510092 6.347150 34 H 4.349835 3.249094 3.404229 5.121909 6.063442 26 27 28 29 30 26 C 0.000000 27 H 1.087306 0.000000 28 H 1.092846 1.780472 0.000000 29 H 1.092848 1.780273 1.786119 0.000000 30 H 3.959217 4.423616 4.450342 4.453585 0.000000 31 H 5.755539 6.491818 6.021336 6.028865 2.467142 32 H 6.772368 7.817632 6.652928 6.673154 5.510397 33 O 7.268895 8.218004 7.444166 7.131787 5.136536 34 H 6.890767 7.841050 7.138836 6.625121 5.115936 31 32 33 34 31 H 0.000000 32 H 3.794576 0.000000 33 O 3.066588 2.066771 0.000000 34 H 3.402027 2.343066 0.965376 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923443 1.965661 0.172872 2 6 0 -0.244645 1.635917 -0.714726 3 6 0 -1.418499 0.986777 -0.452965 4 6 0 -2.370093 0.773083 -1.536894 5 6 0 -3.549812 0.128093 -1.365388 6 6 0 -3.925331 -0.380310 -0.081961 7 6 0 -3.020793 -0.185415 1.006225 8 6 0 -1.837650 0.460574 0.839156 9 1 0 -1.182553 0.599257 1.686425 10 1 0 -3.300644 -0.566060 1.978915 11 7 0 -5.110571 -1.031028 0.096719 12 8 0 -5.434194 -1.482632 1.250469 13 8 0 -5.910613 -1.196612 -0.889157 14 1 0 -4.226087 -0.014479 -2.196773 15 1 0 -2.108044 1.148532 -2.520626 16 1 0 -0.079032 1.941685 -1.743893 17 6 0 2.045145 0.936762 0.101564 18 6 0 1.821730 -0.415315 0.398734 19 6 0 2.851452 -1.336473 0.352579 20 6 0 4.145106 -0.932993 -0.006299 21 6 0 4.386090 0.403841 -0.312454 22 6 0 3.334180 1.321112 -0.250885 23 1 0 3.535389 2.360678 -0.487505 24 1 0 5.371834 0.745624 -0.594623 25 8 0 5.090231 -1.917098 -0.028576 26 6 0 6.425126 -1.563824 -0.390742 27 1 0 6.999864 -2.485550 -0.342447 28 1 0 6.464924 -1.161751 -1.406156 29 1 0 6.843963 -0.835944 0.308603 30 1 0 2.675787 -2.380125 0.584709 31 1 0 0.826303 -0.749282 0.665632 32 1 0 1.344262 2.909648 -0.196201 33 8 0 0.495436 2.171976 1.537834 34 1 0 1.288465 2.314945 2.069450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7911323 0.1240447 0.1167588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.0647172412 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.77D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000914 -0.000076 0.000041 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1612. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1939 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 871. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-14 for 2130 2102. Error on total polarization charges = 0.02458 SCF Done: E(RB3LYP) = -935.972246606 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093832 0.000142566 0.000013872 2 6 -0.000042578 0.000006053 -0.000010610 3 6 -0.000026880 -0.000026641 0.000021798 4 6 0.000003390 -0.000003024 -0.000018611 5 6 0.000061028 0.000033352 0.000032862 6 6 -0.000097661 -0.000038345 -0.000068363 7 6 0.000030483 -0.000009135 0.000040075 8 6 -0.000019124 0.000003799 -0.000084804 9 1 0.000019255 -0.000025915 0.000032951 10 1 -0.000012062 0.000001802 -0.000004923 11 7 0.000077906 0.000073069 0.000027892 12 8 -0.000037808 -0.000028557 0.000048463 13 8 0.000011867 -0.000023162 -0.000035858 14 1 -0.000026126 -0.000012584 -0.000013681 15 1 -0.000005958 0.000003534 0.000001330 16 1 -0.000010533 0.000021964 0.000029266 17 6 0.000402107 -0.000074799 0.000108518 18 6 -0.000105631 0.000050438 -0.000005255 19 6 -0.000018914 -0.000166564 -0.000130145 20 6 0.000191489 0.000060624 0.000078512 21 6 -0.000155156 0.000083150 0.000020581 22 6 -0.000023498 -0.000024557 -0.000051614 23 1 -0.000018363 -0.000022192 -0.000007273 24 1 0.000024391 -0.000000096 -0.000012048 25 8 -0.000026259 0.000024049 0.000025476 26 6 -0.000026669 -0.000011188 -0.000039699 27 1 -0.000003217 -0.000011497 0.000016201 28 1 0.000003198 -0.000005017 -0.000005900 29 1 -0.000002212 0.000009203 0.000007763 30 1 0.000001423 0.000004425 -0.000003862 31 1 -0.000048072 0.000030643 -0.000002439 32 1 0.000004436 0.000007186 -0.000007211 33 8 -0.000013611 -0.000102971 0.000011492 34 1 -0.000016809 0.000030385 -0.000014758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402107 RMS 0.000064990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201793 RMS 0.000037032 Search for a local minimum. Step number 35 out of a maximum of 177 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 29 31 32 33 34 35 DE= -1.92D-06 DEPred=-1.64D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.2760D+00 4.1672D-02 Trust test= 1.17D+00 RLast= 1.39D-02 DXMaxT set to 7.59D-01 ITU= 1 1 1 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 -1 ITU= 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00061 0.00264 0.00433 0.00960 0.01405 Eigenvalues --- 0.01444 0.01508 0.01662 0.01809 0.01833 Eigenvalues --- 0.01914 0.01954 0.01980 0.02079 0.02161 Eigenvalues --- 0.02187 0.02201 0.02211 0.02226 0.02229 Eigenvalues --- 0.02248 0.02327 0.02364 0.02407 0.02431 Eigenvalues --- 0.02875 0.06520 0.06671 0.08403 0.10121 Eigenvalues --- 0.10417 0.10704 0.15567 0.15624 0.15722 Eigenvalues --- 0.15945 0.15997 0.16006 0.16018 0.16043 Eigenvalues --- 0.16070 0.16081 0.16178 0.16331 0.16703 Eigenvalues --- 0.19493 0.20746 0.21987 0.22056 0.22523 Eigenvalues --- 0.22774 0.23174 0.24048 0.24210 0.24958 Eigenvalues --- 0.25023 0.25243 0.26531 0.27825 0.29851 Eigenvalues --- 0.31333 0.32681 0.34098 0.34193 0.34282 Eigenvalues --- 0.34879 0.34927 0.35300 0.35362 0.35536 Eigenvalues --- 0.35557 0.35818 0.35862 0.35894 0.36058 Eigenvalues --- 0.36587 0.36834 0.37693 0.38642 0.40079 Eigenvalues --- 0.42118 0.42684 0.42982 0.43511 0.46094 Eigenvalues --- 0.46545 0.47219 0.48186 0.48993 0.49626 Eigenvalues --- 0.50865 0.51972 0.52417 0.54884 0.68932 Eigenvalues --- 0.80553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.70298135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77496 -0.94341 0.32053 -0.10040 -0.03630 RFO-DIIS coefs: 0.01798 -0.01443 0.02572 -0.04464 Iteration 1 RMS(Cart)= 0.00514065 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84150 -0.00002 0.00006 -0.00008 -0.00002 2.84148 R2 2.87955 0.00014 0.00005 0.00029 0.00034 2.87988 R3 2.07390 -0.00000 -0.00006 -0.00005 -0.00011 2.07378 R4 2.73121 -0.00008 0.00024 -0.00012 0.00012 2.73133 R5 2.58266 -0.00005 -0.00003 0.00004 0.00001 2.58268 R6 2.05286 0.00000 -0.00004 0.00003 -0.00002 2.05284 R7 2.75544 -0.00002 -0.00010 -0.00003 -0.00013 2.75531 R8 2.75288 0.00000 -0.00008 0.00004 -0.00004 2.75284 R9 2.56137 0.00000 -0.00002 0.00006 0.00004 2.56141 R10 2.05047 0.00000 0.00000 -0.00000 0.00000 2.05047 R11 2.70348 -0.00003 0.00003 -0.00011 -0.00008 2.70340 R12 2.04307 -0.00001 0.00002 -0.00003 -0.00001 2.04305 R13 2.69928 -0.00001 -0.00001 -0.00010 -0.00010 2.69918 R14 2.57735 0.00007 0.00001 0.00021 0.00022 2.57756 R15 2.56686 0.00002 0.00002 0.00004 0.00006 2.56692 R16 2.04347 -0.00000 0.00000 -0.00001 -0.00001 2.04346 R17 2.04077 -0.00004 0.00004 -0.00005 -0.00002 2.04076 R18 2.41990 -0.00006 0.00006 -0.00018 -0.00012 2.41978 R19 2.41962 -0.00003 -0.00003 -0.00010 -0.00014 2.41948 R20 2.64989 -0.00011 -0.00012 -0.00010 -0.00022 2.64967 R21 2.62771 0.00004 0.00018 0.00003 0.00021 2.62792 R22 2.61233 0.00013 0.00015 0.00007 0.00021 2.61254 R23 2.04723 -0.00001 -0.00006 0.00001 -0.00004 2.04719 R24 2.64908 -0.00011 -0.00013 -0.00010 -0.00022 2.64885 R25 2.04750 0.00000 0.00001 -0.00001 0.00000 2.04750 R26 2.63136 0.00007 0.00010 0.00005 0.00015 2.63151 R27 2.57878 -0.00004 0.00002 -0.00006 -0.00004 2.57874 R28 2.64000 -0.00010 -0.00015 -0.00005 -0.00020 2.63980 R29 2.04241 -0.00000 0.00001 -0.00002 -0.00001 2.04240 R30 2.05031 0.00002 0.00004 -0.00002 0.00002 2.05032 R31 2.69769 0.00004 -0.00000 0.00006 0.00006 2.69775 R32 2.05471 -0.00000 0.00001 -0.00001 -0.00000 2.05471 R33 2.06518 -0.00000 -0.00001 0.00001 -0.00000 2.06517 R34 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R35 1.82430 0.00002 0.00003 -0.00001 0.00002 1.82432 A1 1.97812 0.00002 0.00045 0.00018 0.00062 1.97874 A2 1.86292 -0.00002 -0.00017 0.00010 -0.00007 1.86285 A3 1.93771 0.00001 -0.00017 -0.00009 -0.00026 1.93745 A4 1.85750 0.00001 0.00016 -0.00033 -0.00017 1.85733 A5 1.93754 -0.00002 -0.00015 0.00011 -0.00004 1.93750 A6 1.88428 -0.00001 -0.00013 0.00002 -0.00011 1.88417 A7 2.28939 -0.00006 -0.00088 0.00015 -0.00073 2.28866 A8 1.95960 0.00006 0.00058 0.00003 0.00061 1.96020 A9 2.03318 -0.00000 0.00028 -0.00017 0.00011 2.03329 A10 2.08033 0.00002 0.00024 0.00000 0.00025 2.08058 A11 2.20010 -0.00004 -0.00034 0.00002 -0.00032 2.19978 A12 2.00275 0.00001 0.00010 -0.00003 0.00007 2.00282 A13 2.14564 -0.00000 -0.00008 0.00005 -0.00003 2.14560 A14 2.05515 0.00000 0.00001 -0.00001 0.00001 2.05515 A15 2.08240 -0.00000 0.00007 -0.00004 0.00003 2.08242 A16 2.10724 -0.00000 0.00004 -0.00008 -0.00004 2.10720 A17 2.10584 -0.00003 0.00011 -0.00018 -0.00007 2.10577 A18 2.07010 0.00003 -0.00015 0.00026 0.00011 2.07021 A19 2.05865 0.00002 0.00001 0.00009 0.00010 2.05875 A20 2.11203 -0.00004 -0.00014 0.00002 -0.00012 2.11191 A21 2.11251 0.00003 0.00013 -0.00011 0.00002 2.11253 A22 2.12090 -0.00001 -0.00006 -0.00000 -0.00006 2.12083 A23 2.06389 0.00001 -0.00001 0.00010 0.00009 2.06398 A24 2.09840 -0.00001 0.00007 -0.00010 -0.00002 2.09837 A25 2.13117 -0.00002 0.00000 -0.00003 -0.00003 2.13114 A26 2.06572 0.00001 -0.00005 0.00008 0.00003 2.06575 A27 2.08628 0.00000 0.00004 -0.00004 0.00000 2.08628 A28 2.10124 0.00006 0.00011 -0.00002 0.00010 2.10134 A29 2.09882 -0.00004 -0.00009 -0.00005 -0.00014 2.09868 A30 2.08313 -0.00001 -0.00002 0.00006 0.00004 2.08317 A31 2.12217 0.00018 0.00076 0.00007 0.00082 2.12299 A32 2.10322 -0.00020 -0.00065 -0.00015 -0.00081 2.10242 A33 2.05774 0.00002 -0.00011 0.00009 -0.00002 2.05771 A34 2.11385 -0.00001 0.00001 -0.00003 -0.00002 2.11383 A35 2.08960 -0.00005 -0.00000 -0.00011 -0.00011 2.08949 A36 2.07972 0.00006 -0.00000 0.00014 0.00013 2.07986 A37 2.09921 -0.00001 0.00008 -0.00004 0.00003 2.09924 A38 2.11056 0.00001 -0.00007 -0.00000 -0.00008 2.11048 A39 2.07340 0.00001 -0.00001 0.00005 0.00004 2.07344 A40 2.08555 0.00001 -0.00007 0.00006 -0.00001 2.08554 A41 2.02167 0.00007 0.00011 0.00009 0.00021 2.02188 A42 2.17596 -0.00007 -0.00004 -0.00016 -0.00020 2.17576 A43 2.08330 0.00000 0.00001 -0.00002 -0.00001 2.08329 A44 2.11630 -0.00003 0.00002 -0.00017 -0.00015 2.11614 A45 2.08359 0.00002 -0.00002 0.00019 0.00017 2.08376 A46 2.12668 -0.00001 0.00009 -0.00006 0.00003 2.12671 A47 2.08522 0.00002 -0.00003 0.00009 0.00005 2.08527 A48 2.07129 -0.00002 -0.00006 -0.00002 -0.00009 2.07120 A49 2.06384 -0.00003 -0.00004 -0.00004 -0.00008 2.06377 A50 1.84754 -0.00000 0.00003 -0.00006 -0.00002 1.84752 A51 1.93995 0.00001 -0.00002 0.00004 0.00002 1.93997 A52 1.93998 -0.00001 -0.00002 -0.00003 -0.00005 1.93993 A53 1.91124 -0.00001 0.00002 -0.00012 -0.00010 1.91114 A54 1.91092 0.00002 -0.00000 0.00014 0.00014 1.91106 A55 1.91302 0.00000 -0.00001 0.00003 0.00001 1.91304 A56 1.87334 0.00004 0.00002 0.00013 0.00015 1.87349 D1 1.65731 -0.00003 -0.00599 0.00035 -0.00564 1.65167 D2 -1.43304 -0.00002 -0.00546 0.00005 -0.00541 -1.43845 D3 -2.58679 -0.00001 -0.00566 0.00011 -0.00555 -2.59234 D4 0.60605 -0.00001 -0.00512 -0.00020 -0.00532 0.60073 D5 -0.53737 -0.00002 -0.00600 0.00014 -0.00586 -0.54323 D6 2.65547 -0.00002 -0.00547 -0.00016 -0.00563 2.64984 D7 -1.00748 -0.00002 0.00231 0.00012 0.00243 -1.00505 D8 2.14551 0.00000 0.00322 -0.00012 0.00310 2.14861 D9 -3.04975 -0.00002 0.00217 0.00011 0.00228 -3.04747 D10 0.10324 -0.00000 0.00308 -0.00013 0.00295 0.10619 D11 1.18729 -0.00001 0.00232 0.00022 0.00253 1.18982 D12 -1.94290 0.00002 0.00322 -0.00002 0.00320 -1.93971 D13 3.07061 0.00003 0.00204 0.00043 0.00247 3.07308 D14 0.85348 0.00001 0.00170 0.00019 0.00189 0.85537 D15 -1.17623 0.00001 0.00167 0.00051 0.00218 -1.17405 D16 -3.11117 0.00001 0.00068 -0.00008 0.00060 -3.11057 D17 0.02643 -0.00000 0.00038 0.00009 0.00047 0.02691 D18 -0.02256 0.00000 0.00013 0.00024 0.00037 -0.02219 D19 3.11504 -0.00001 -0.00016 0.00041 0.00025 3.11529 D20 3.13030 -0.00001 -0.00037 0.00004 -0.00033 3.12998 D21 -0.00676 -0.00001 -0.00031 0.00010 -0.00021 -0.00697 D22 -0.00773 0.00000 -0.00010 -0.00011 -0.00022 -0.00795 D23 3.13839 0.00000 -0.00005 -0.00006 -0.00010 3.13829 D24 -3.12983 0.00000 0.00025 -0.00017 0.00008 -3.12976 D25 0.01877 -0.00000 0.00074 -0.00074 -0.00001 0.01876 D26 0.00792 -0.00001 -0.00004 -0.00000 -0.00004 0.00788 D27 -3.12667 -0.00001 0.00045 -0.00058 -0.00012 -3.12679 D28 0.00362 0.00001 0.00016 0.00013 0.00030 0.00392 D29 -3.13596 0.00000 0.00011 0.00001 0.00012 -3.13584 D30 3.14061 0.00001 0.00011 0.00008 0.00019 3.14080 D31 0.00103 -0.00000 0.00005 -0.00004 0.00001 0.00103 D32 0.00082 -0.00001 -0.00009 -0.00004 -0.00012 0.00070 D33 -3.14074 0.00000 -0.00024 0.00050 0.00027 -3.14048 D34 3.14045 -0.00000 -0.00003 0.00008 0.00005 3.14050 D35 -0.00112 0.00001 -0.00018 0.00062 0.00044 -0.00068 D36 -0.00057 -0.00000 -0.00005 -0.00008 -0.00013 -0.00070 D37 3.13955 0.00000 -0.00019 0.00019 0.00000 3.13955 D38 3.14099 -0.00001 0.00010 -0.00062 -0.00052 3.14048 D39 -0.00206 -0.00001 -0.00003 -0.00035 -0.00039 -0.00245 D40 3.14025 0.00001 0.00044 0.00015 0.00059 3.14083 D41 -0.00083 0.00003 0.00055 0.00024 0.00078 -0.00005 D42 -0.00132 0.00002 0.00029 0.00070 0.00099 -0.00033 D43 3.14078 0.00004 0.00039 0.00079 0.00119 -3.14122 D44 -0.00410 0.00001 0.00011 0.00010 0.00021 -0.00389 D45 3.13041 0.00001 -0.00038 0.00068 0.00029 3.13070 D46 3.13899 0.00001 0.00025 -0.00017 0.00008 3.13907 D47 -0.00969 0.00001 -0.00025 0.00040 0.00016 -0.00953 D48 -3.12250 0.00001 0.00067 -0.00031 0.00036 -3.12214 D49 0.02348 0.00001 0.00052 -0.00016 0.00035 0.02383 D50 0.00798 -0.00001 -0.00023 -0.00007 -0.00030 0.00769 D51 -3.12923 -0.00002 -0.00037 0.00007 -0.00030 -3.12953 D52 3.13062 -0.00002 -0.00080 0.00018 -0.00063 3.13000 D53 -0.01272 -0.00002 -0.00082 0.00014 -0.00069 -0.01341 D54 0.00002 0.00000 0.00007 -0.00006 0.00001 0.00003 D55 3.13986 0.00000 0.00004 -0.00010 -0.00005 3.13981 D56 -0.00963 0.00001 0.00015 0.00017 0.00033 -0.00930 D57 3.13945 0.00000 0.00010 -0.00008 0.00002 3.13947 D58 3.12761 0.00002 0.00030 0.00003 0.00033 3.12793 D59 -0.00650 0.00001 0.00025 -0.00023 0.00002 -0.00648 D60 0.00311 -0.00000 0.00008 -0.00014 -0.00006 0.00306 D61 -3.13640 -0.00000 -0.00019 0.00021 0.00002 -3.13638 D62 3.13738 0.00001 0.00013 0.00011 0.00024 3.13762 D63 -0.00213 0.00001 -0.00014 0.00046 0.00032 -0.00181 D64 0.00470 -0.00001 -0.00024 0.00001 -0.00023 0.00448 D65 -3.13931 -0.00000 -0.00002 -0.00014 -0.00016 -3.13947 D66 -3.13916 -0.00001 0.00006 -0.00038 -0.00031 -3.13947 D67 0.00001 -0.00000 0.00028 -0.00053 -0.00025 -0.00023 D68 3.13878 0.00001 0.00035 -0.00018 0.00017 3.13895 D69 -0.00061 0.00001 0.00006 0.00019 0.00025 -0.00036 D70 -0.00631 0.00001 0.00016 0.00009 0.00025 -0.00606 D71 3.13702 0.00001 0.00019 0.00013 0.00031 3.13733 D72 3.13766 0.00001 -0.00005 0.00024 0.00019 3.13784 D73 -0.00220 0.00000 -0.00003 0.00028 0.00025 -0.00196 D74 3.14112 0.00001 0.00021 0.00021 0.00042 3.14154 D75 -1.06824 0.00000 0.00025 0.00005 0.00030 -1.06795 D76 1.06767 -0.00000 0.00021 0.00009 0.00030 1.06797 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.014621 0.001800 NO RMS Displacement 0.005141 0.001200 NO Predicted change in Energy=-1.049309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347649 -0.534813 0.294989 2 6 0 0.522297 -0.670779 1.782256 3 6 0 1.386118 -0.057569 2.645760 4 6 0 1.356105 -0.418390 4.058138 5 6 0 2.186693 0.131905 4.977117 6 6 0 3.149724 1.118156 4.594459 7 6 0 3.205437 1.501672 3.219693 8 6 0 2.375111 0.952940 2.295257 9 1 0 2.437969 1.273901 1.266052 10 1 0 3.930294 2.248205 2.925428 11 7 0 3.989101 1.674573 5.514410 12 8 0 4.847370 2.555867 5.158944 13 8 0 3.926291 1.319224 6.742839 14 1 0 2.136030 -0.167017 6.014873 15 1 0 0.634798 -1.165075 4.373639 16 1 0 -0.135821 -1.423078 2.207716 17 6 0 1.121370 -1.577836 -0.502470 18 6 0 2.511304 -1.715515 -0.379417 19 6 0 3.205401 -2.650157 -1.125056 20 6 0 2.524012 -3.490643 -2.016172 21 6 0 1.142551 -3.374675 -2.147607 22 6 0 0.460507 -2.417951 -1.392036 23 1 0 -0.615222 -2.334574 -1.506237 24 1 0 0.588570 -4.009369 -2.824642 25 8 0 3.296551 -4.383138 -2.700861 26 6 0 2.654448 -5.266695 -3.620118 27 1 0 3.445734 -5.879285 -4.045359 28 1 0 1.930610 -5.907740 -3.110779 29 1 0 2.154895 -4.711028 -4.417612 30 1 0 4.279751 -2.752563 -1.028924 31 1 0 3.054323 -1.083874 0.313226 32 1 0 -0.715170 -0.709053 0.084420 33 8 0 0.675712 0.802235 -0.145162 34 1 0 0.606487 0.813343 -1.107999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503647 0.000000 3 C 2.613868 1.366694 0.000000 4 C 3.897670 2.436919 1.458047 0.000000 5 C 5.074340 3.690752 2.472255 1.355442 0.000000 6 C 5.391602 4.244072 2.879247 2.421917 1.430576 7 C 4.568164 3.739654 2.463849 2.794576 2.450029 8 C 3.213267 2.516457 1.456739 2.454927 2.811045 9 H 2.929820 2.778137 2.186961 3.439480 3.890926 10 H 5.244020 4.630525 3.444944 3.875591 3.424660 11 N 6.736759 5.607886 4.243229 3.665227 2.432526 12 O 7.311488 6.365495 5.012625 4.716663 3.603867 13 O 7.603875 6.336771 5.013391 4.102777 2.748400 14 H 6.004221 4.557736 3.453298 2.121388 1.081138 15 H 4.137037 2.640501 2.185547 1.085064 2.110621 16 H 2.163628 1.086319 2.091123 2.580562 3.934669 17 C 1.523969 2.530142 3.506089 4.711535 5.838151 18 C 2.555442 3.117764 3.628571 4.765386 5.675455 19 C 3.828570 4.423737 4.924465 5.938533 6.783373 20 C 4.337620 5.136784 5.900374 6.906518 7.883067 21 C 3.829224 4.810363 5.834285 6.877244 8.009246 22 C 2.530810 3.623887 4.767804 5.874073 7.074432 23 H 2.722255 3.856987 5.140933 6.206461 7.481185 24 H 4.675755 5.689823 6.795448 7.801084 8.976169 25 O 5.699188 6.447980 7.137693 8.072709 8.976010 26 C 6.560494 7.406359 8.246507 9.173187 10.162486 27 H 7.549843 8.344826 9.105244 9.992726 10.914425 28 H 6.555407 7.304170 8.225491 9.047452 10.097373 29 H 6.550993 7.578083 8.493345 9.534313 10.569576 30 H 4.704528 5.133714 5.398093 6.314607 6.983808 31 H 2.761862 2.956324 3.045804 4.165474 4.897221 32 H 1.097399 2.101294 3.376434 4.490557 5.750348 33 O 1.445357 2.430689 3.005526 4.429513 5.382392 34 H 1.962879 3.250120 3.931542 5.363586 6.323768 6 7 8 9 10 6 C 0.000000 7 C 1.428345 0.000000 8 C 2.431799 1.358355 0.000000 9 H 3.407220 2.111303 1.079922 0.000000 10 H 2.161472 1.081352 2.119769 2.435125 0.000000 11 N 1.363988 2.430998 3.672692 4.540386 2.652422 12 O 2.295138 2.750994 4.108789 4.754289 2.433984 13 O 2.293256 3.600761 4.724543 5.675593 3.928823 14 H 2.167216 3.426542 3.891916 4.971793 4.312465 15 H 3.403933 3.879602 3.440108 4.342479 4.960654 16 H 4.790534 4.554367 3.458020 3.845103 5.525099 17 C 6.112387 5.261293 3.975421 3.604650 5.854838 18 C 5.759923 4.877059 3.780619 3.413144 5.352253 19 C 6.849535 6.009536 5.036887 4.658817 6.397331 20 C 8.082882 7.266487 6.193224 5.786301 7.702689 21 C 8.346839 7.539374 6.323487 5.911043 8.069942 22 C 7.454801 6.645760 5.350210 4.960399 7.242440 23 H 7.957050 7.186698 5.848179 5.479840 7.829638 24 H 9.375185 8.587989 7.350484 6.933037 9.131685 25 O 9.138244 8.348189 7.367767 6.962446 8.719603 26 C 10.415896 9.638329 8.587989 8.167063 10.047173 27 H 11.121972 10.359404 9.382374 8.966312 10.718338 28 H 10.498578 9.828501 8.745955 8.425558 10.341855 29 H 10.778983 9.900995 8.785877 8.258543 10.271475 30 H 6.919672 6.107652 5.329970 4.987132 6.384881 31 H 4.815287 3.892998 2.922052 2.616653 4.323618 32 H 6.214222 5.485290 4.147272 3.907767 6.196535 33 O 5.355795 4.267431 2.977636 2.306413 4.702303 34 H 6.251319 5.094826 3.837925 3.033571 5.419876 11 12 13 14 15 11 N 0.000000 12 O 1.280493 0.000000 13 O 1.280334 2.210520 0.000000 14 H 2.660035 3.936760 2.438008 0.000000 15 H 4.540518 5.675198 4.755920 2.437923 0.000000 16 H 6.127369 7.026660 6.677448 4.607976 2.313361 17 C 7.416529 7.938652 8.291866 6.745051 4.917679 18 C 6.958001 7.373965 7.870093 6.589812 5.139630 19 C 7.962411 8.323906 8.841914 7.634666 6.248929 20 C 9.248547 9.666467 10.090663 8.700271 7.057413 21 C 9.607510 10.113491 10.431774 8.826219 6.904114 22 C 8.769192 9.321951 9.599704 7.920630 5.902803 23 H 9.303899 9.908631 10.100635 8.296673 6.123987 24 H 10.649442 11.179328 11.448624 9.761933 7.739987 25 O 10.230649 10.598650 11.049751 9.751232 8.215194 26 C 11.549983 11.961326 12.344342 10.913685 9.208823 27 H 12.196114 12.563263 12.978239 11.642749 10.050108 28 H 11.667165 12.187225 12.381661 10.783117 8.954804 29 H 11.949279 12.319400 12.808491 11.379153 9.600550 30 H 7.905645 8.172597 8.780927 7.803567 6.707718 31 H 5.961137 6.320104 6.919186 5.847450 4.727329 32 H 7.569454 8.206848 8.366099 6.602532 4.519709 33 O 6.615911 6.972195 7.634009 6.404531 4.928645 34 H 7.485993 7.765053 8.538892 7.350913 5.827803 16 17 18 19 20 16 H 0.000000 17 C 2.991587 0.000000 18 C 3.712956 1.402146 0.000000 19 C 4.876151 2.425009 1.382499 0.000000 20 C 5.402848 2.813810 2.414583 1.401712 0.000000 21 C 4.940830 2.436299 2.784383 2.413687 1.392536 22 C 3.782009 1.390633 2.392610 2.767605 2.407959 23 H 3.854101 2.143818 3.380551 3.852539 3.383980 24 H 5.704233 3.404220 3.864945 3.403506 2.160702 25 O 6.681113 4.175411 3.622421 2.344077 1.364611 26 C 7.518154 5.067320 4.809731 3.657206 2.396668 27 H 8.472678 6.037979 5.625769 4.360413 3.266922 28 H 7.257322 5.119200 5.037091 4.022441 2.718942 29 H 7.742929 5.119902 5.040550 4.023888 2.718914 30 H 5.633883 3.410646 2.150519 1.083493 2.145237 31 H 3.725744 2.155380 1.083325 2.131835 3.391145 32 H 2.313842 2.114735 3.411488 4.538898 4.758365 33 O 3.338658 2.447656 3.124634 4.390732 5.034451 34 H 4.067747 2.519823 3.248736 4.330182 4.798539 21 22 23 24 25 21 C 0.000000 22 C 1.396922 0.000000 23 H 2.140779 1.084983 0.000000 24 H 1.080791 2.145081 2.447907 0.000000 25 O 2.441886 3.690275 4.574463 2.736455 0.000000 26 C 2.834407 4.230020 4.874071 2.545879 1.427586 27 H 3.896048 5.285124 5.958481 3.626310 2.017024 28 H 2.822261 4.158594 4.671545 2.342383 2.087639 29 H 2.821985 4.157314 4.668745 2.341633 2.087611 30 H 3.388288 3.851031 4.935920 4.292899 2.533937 31 H 3.867601 3.378692 4.282552 4.948199 4.475326 32 H 3.941905 2.546070 2.276510 4.588515 6.111514 33 O 4.655567 3.459857 3.654943 5.508062 6.347322 34 H 4.348292 3.247037 3.400081 5.119154 6.064411 26 27 28 29 30 26 C 0.000000 27 H 1.087305 0.000000 28 H 1.092843 1.780407 0.000000 29 H 1.092847 1.780356 1.786123 0.000000 30 H 3.959388 4.423896 4.450587 4.453516 0.000000 31 H 5.755613 6.492029 6.021314 6.028768 2.467299 32 H 6.771265 7.816617 6.651000 6.672433 5.510418 33 O 7.267918 8.217498 7.442675 7.130068 5.138747 34 H 6.889974 7.840962 7.137043 6.623426 5.120040 31 32 33 34 31 H 0.000000 32 H 3.794986 0.000000 33 O 3.070068 2.066701 0.000000 34 H 3.407523 2.342292 0.965386 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923779 1.968478 0.174879 2 6 0 -0.245663 1.643168 -0.712552 3 6 0 -1.418250 0.991394 -0.451629 4 6 0 -2.372151 0.782160 -1.534309 5 6 0 -3.550573 0.134621 -1.363322 6 6 0 -3.922324 -0.380748 -0.081626 7 6 0 -3.015550 -0.190232 1.005404 8 6 0 -1.833558 0.458040 0.838775 9 1 0 -1.176514 0.593052 1.685118 10 1 0 -3.292567 -0.576164 1.976816 11 7 0 -5.106206 -1.034360 0.096361 12 8 0 -5.426972 -1.491725 1.248571 13 8 0 -5.907564 -1.196983 -0.888847 14 1 0 -4.228598 -0.004540 -2.193849 15 1 0 -2.112976 1.163101 -2.516692 16 1 0 -0.082679 1.954833 -1.740360 17 6 0 2.043457 0.937233 0.101820 18 6 0 1.817810 -0.415408 0.394154 19 6 0 2.846485 -1.337831 0.346556 20 6 0 4.141211 -0.934871 -0.008557 21 6 0 4.384529 0.402779 -0.309631 22 6 0 3.333737 1.321096 -0.247017 23 1 0 3.536763 2.361150 -0.479946 24 1 0 5.371313 0.744100 -0.588677 25 8 0 5.085222 -1.919971 -0.032740 26 6 0 6.421195 -1.566793 -0.391129 27 1 0 6.994731 -2.489407 -0.345632 28 1 0 6.463287 -1.160690 -1.404843 29 1 0 6.839584 -0.842214 0.311901 30 1 0 2.669013 -2.382002 0.574957 31 1 0 0.821505 -0.748810 0.658376 32 1 0 1.346639 2.912002 -0.192865 33 8 0 0.496701 2.173853 1.540339 34 1 0 1.290042 2.316197 2.071676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7892839 0.1242372 0.1168666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.2532456246 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.76D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001106 -0.000088 0.000028 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 719. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1533 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 2173 1784. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -935.972248150 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045277 0.000073622 0.000000604 2 6 -0.000031107 -0.000004706 -0.000007662 3 6 -0.000006301 -0.000014844 0.000007930 4 6 -0.000001394 -0.000001928 -0.000008200 5 6 0.000037320 0.000020988 0.000020008 6 6 -0.000053552 -0.000016197 -0.000027439 7 6 0.000011471 -0.000002526 0.000015709 8 6 -0.000012292 0.000000044 -0.000038725 9 1 0.000013985 -0.000008885 0.000022127 10 1 -0.000003019 0.000002224 -0.000000884 11 7 0.000055766 0.000038304 0.000005637 12 8 -0.000037331 -0.000032824 0.000029903 13 8 0.000008912 -0.000006318 -0.000014768 14 1 -0.000021066 -0.000007752 -0.000010214 15 1 -0.000004016 0.000002432 0.000002450 16 1 -0.000001350 0.000016686 0.000016504 17 6 0.000209367 -0.000041144 0.000059680 18 6 -0.000071867 0.000031053 -0.000004665 19 6 0.000000349 -0.000088735 -0.000077466 20 6 0.000103730 0.000034538 0.000049303 21 6 -0.000090174 0.000052912 0.000014340 22 6 -0.000012088 -0.000014971 -0.000029142 23 1 -0.000011630 -0.000010137 -0.000003816 24 1 0.000008812 0.000002547 -0.000004387 25 8 -0.000011771 0.000009803 0.000011834 26 6 -0.000009273 -0.000011242 -0.000024313 27 1 -0.000002243 -0.000003524 0.000005529 28 1 0.000001437 -0.000001979 -0.000002549 29 1 0.000001353 0.000002308 0.000003039 30 1 0.000000677 0.000000804 0.000001024 31 1 -0.000021300 0.000010882 -0.000002347 32 1 -0.000000437 0.000003325 -0.000007261 33 8 0.000000990 -0.000050046 0.000008668 34 1 -0.000006681 0.000015286 -0.000010453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209367 RMS 0.000035483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109856 RMS 0.000019724 Search for a local minimum. Step number 36 out of a maximum of 177 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 29 31 32 33 34 35 36 DE= -1.54D-06 DEPred=-1.05D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.2760D+00 4.8225D-02 Trust test= 1.47D+00 RLast= 1.61D-02 DXMaxT set to 7.59D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 1 ITU= -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00059 0.00272 0.00436 0.00991 0.01399 Eigenvalues --- 0.01458 0.01515 0.01668 0.01766 0.01831 Eigenvalues --- 0.01909 0.01947 0.01989 0.02099 0.02157 Eigenvalues --- 0.02182 0.02198 0.02213 0.02227 0.02230 Eigenvalues --- 0.02240 0.02329 0.02392 0.02409 0.02450 Eigenvalues --- 0.02858 0.06538 0.06675 0.08384 0.10123 Eigenvalues --- 0.10473 0.10687 0.15285 0.15573 0.15753 Eigenvalues --- 0.15885 0.15976 0.15999 0.16018 0.16050 Eigenvalues --- 0.16066 0.16075 0.16234 0.16328 0.16633 Eigenvalues --- 0.19259 0.20664 0.21934 0.22032 0.22528 Eigenvalues --- 0.22683 0.23222 0.23775 0.24258 0.24510 Eigenvalues --- 0.25028 0.25078 0.26428 0.27308 0.29937 Eigenvalues --- 0.30858 0.32822 0.34074 0.34182 0.34273 Eigenvalues --- 0.34901 0.34933 0.35302 0.35363 0.35526 Eigenvalues --- 0.35556 0.35834 0.35881 0.35894 0.36073 Eigenvalues --- 0.36583 0.36864 0.37838 0.38732 0.39997 Eigenvalues --- 0.42028 0.42657 0.42934 0.43518 0.45373 Eigenvalues --- 0.46538 0.47223 0.48178 0.48981 0.49346 Eigenvalues --- 0.50998 0.51986 0.52568 0.54818 0.68870 Eigenvalues --- 0.80609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.13845485D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77485 -0.96419 0.14213 0.03253 -0.01548 RFO-DIIS coefs: 0.03429 -0.00413 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00477935 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84148 0.00000 0.00004 0.00003 0.00007 2.84155 R2 2.87988 0.00007 0.00035 -0.00000 0.00035 2.88023 R3 2.07378 0.00000 -0.00007 0.00001 -0.00006 2.07372 R4 2.73133 -0.00004 -0.00004 -0.00005 -0.00008 2.73124 R5 2.58268 -0.00001 0.00001 0.00003 0.00004 2.58272 R6 2.05284 -0.00000 -0.00002 -0.00002 -0.00003 2.05281 R7 2.75531 -0.00001 -0.00011 0.00002 -0.00009 2.75522 R8 2.75284 0.00000 -0.00006 0.00003 -0.00003 2.75280 R9 2.56141 0.00000 0.00004 0.00001 0.00005 2.56147 R10 2.05047 0.00000 0.00000 -0.00000 0.00000 2.05048 R11 2.70340 -0.00002 -0.00008 -0.00002 -0.00010 2.70330 R12 2.04305 -0.00001 -0.00001 -0.00001 -0.00002 2.04303 R13 2.69918 -0.00001 -0.00009 0.00001 -0.00008 2.69910 R14 2.57756 0.00003 0.00018 -0.00000 0.00018 2.57774 R15 2.56692 0.00001 0.00004 0.00001 0.00004 2.56696 R16 2.04346 0.00000 -0.00000 0.00001 0.00000 2.04346 R17 2.04076 -0.00002 -0.00003 -0.00001 -0.00004 2.04072 R18 2.41978 -0.00005 -0.00013 -0.00004 -0.00017 2.41961 R19 2.41948 -0.00002 -0.00010 -0.00001 -0.00011 2.41937 R20 2.64967 -0.00006 -0.00018 -0.00006 -0.00025 2.64942 R21 2.62792 0.00002 0.00016 0.00001 0.00017 2.62809 R22 2.61254 0.00007 0.00021 0.00004 0.00025 2.61279 R23 2.04719 -0.00001 -0.00005 0.00000 -0.00005 2.04714 R24 2.64885 -0.00006 -0.00020 -0.00004 -0.00024 2.64861 R25 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 R26 2.63151 0.00005 0.00014 0.00007 0.00021 2.63173 R27 2.57874 -0.00000 0.00001 0.00001 0.00002 2.57876 R28 2.63980 -0.00006 -0.00018 -0.00003 -0.00021 2.63959 R29 2.04240 -0.00000 -0.00001 0.00000 -0.00001 2.04239 R30 2.05032 0.00001 0.00001 0.00002 0.00003 2.05035 R31 2.69775 0.00002 0.00005 0.00002 0.00007 2.69782 R32 2.05471 -0.00000 -0.00000 -0.00000 -0.00001 2.05470 R33 2.06517 -0.00000 0.00000 -0.00001 -0.00000 2.06517 R34 2.06518 -0.00000 -0.00001 -0.00001 -0.00001 2.06517 R35 1.82432 0.00001 0.00000 0.00002 0.00002 1.82434 A1 1.97874 0.00003 0.00035 -0.00001 0.00034 1.97908 A2 1.86285 -0.00001 -0.00010 0.00002 -0.00008 1.86277 A3 1.93745 -0.00000 -0.00018 -0.00004 -0.00022 1.93723 A4 1.85733 -0.00000 -0.00012 -0.00003 -0.00016 1.85718 A5 1.93750 -0.00002 0.00003 0.00000 0.00004 1.93753 A6 1.88417 0.00000 0.00000 0.00006 0.00006 1.88423 A7 2.28866 -0.00002 -0.00061 0.00006 -0.00055 2.28811 A8 1.96020 0.00003 0.00053 0.00001 0.00054 1.96074 A9 2.03329 -0.00001 0.00008 -0.00007 0.00001 2.03330 A10 2.08058 0.00001 0.00022 -0.00004 0.00018 2.08075 A11 2.19978 -0.00001 -0.00025 0.00006 -0.00019 2.19959 A12 2.00282 0.00000 0.00004 -0.00002 0.00002 2.00284 A13 2.14560 0.00000 -0.00001 0.00001 0.00000 2.14561 A14 2.05515 0.00000 0.00001 0.00001 0.00002 2.05517 A15 2.08242 -0.00000 0.00000 -0.00003 -0.00002 2.08240 A16 2.10720 -0.00000 -0.00004 -0.00000 -0.00004 2.10716 A17 2.10577 -0.00002 -0.00009 -0.00006 -0.00015 2.10562 A18 2.07021 0.00002 0.00013 0.00006 0.00020 2.07041 A19 2.05875 0.00001 0.00007 0.00001 0.00008 2.05882 A20 2.11191 -0.00001 -0.00004 0.00001 -0.00003 2.11187 A21 2.11253 0.00000 -0.00003 -0.00002 -0.00004 2.11249 A22 2.12083 -0.00000 -0.00004 -0.00000 -0.00004 2.12079 A23 2.06398 0.00000 0.00005 0.00000 0.00006 2.06404 A24 2.09837 -0.00000 -0.00001 -0.00000 -0.00002 2.09836 A25 2.13114 -0.00001 -0.00001 0.00000 -0.00001 2.13113 A26 2.06575 0.00001 0.00006 0.00005 0.00011 2.06586 A27 2.08628 -0.00001 -0.00004 -0.00006 -0.00010 2.08618 A28 2.10134 0.00002 0.00003 0.00000 0.00003 2.10137 A29 2.09868 -0.00001 -0.00008 0.00001 -0.00007 2.09861 A30 2.08317 -0.00001 0.00005 -0.00002 0.00004 2.08321 A31 2.12299 0.00010 0.00058 0.00011 0.00068 2.12368 A32 2.10242 -0.00011 -0.00055 -0.00013 -0.00068 2.10173 A33 2.05771 0.00001 -0.00003 0.00003 -0.00000 2.05771 A34 2.11383 -0.00000 0.00001 -0.00000 0.00001 2.11384 A35 2.08949 -0.00002 -0.00008 -0.00000 -0.00008 2.08941 A36 2.07986 0.00002 0.00007 0.00000 0.00007 2.07993 A37 2.09924 -0.00001 0.00001 -0.00000 0.00001 2.09925 A38 2.11048 0.00000 -0.00005 -0.00003 -0.00008 2.11040 A39 2.07344 0.00001 0.00004 0.00003 0.00007 2.07351 A40 2.08554 -0.00000 -0.00003 -0.00001 -0.00004 2.08550 A41 2.02188 0.00002 0.00016 -0.00003 0.00013 2.02201 A42 2.17576 -0.00002 -0.00012 0.00003 -0.00009 2.17567 A43 2.08329 0.00000 0.00003 0.00000 0.00003 2.08332 A44 2.11614 -0.00001 -0.00013 0.00000 -0.00012 2.11602 A45 2.08376 0.00001 0.00009 -0.00000 0.00009 2.08384 A46 2.12671 -0.00000 0.00001 -0.00001 -0.00001 2.12670 A47 2.08527 0.00001 0.00006 0.00002 0.00008 2.08535 A48 2.07120 -0.00001 -0.00007 -0.00001 -0.00008 2.07113 A49 2.06377 0.00001 -0.00001 0.00009 0.00008 2.06385 A50 1.84752 -0.00000 -0.00003 0.00000 -0.00003 1.84749 A51 1.93997 0.00000 0.00001 -0.00000 0.00001 1.93998 A52 1.93993 -0.00000 -0.00001 -0.00002 -0.00002 1.93990 A53 1.91114 -0.00001 -0.00007 0.00001 -0.00006 1.91108 A54 1.91106 0.00000 0.00009 -0.00002 0.00008 1.91113 A55 1.91304 0.00000 0.00001 0.00002 0.00003 1.91306 A56 1.87349 0.00002 0.00016 0.00000 0.00017 1.87365 D1 1.65167 -0.00001 -0.00419 -0.00000 -0.00419 1.64747 D2 -1.43845 -0.00001 -0.00428 0.00010 -0.00418 -1.44263 D3 -2.59234 -0.00000 -0.00421 -0.00004 -0.00425 -2.59658 D4 0.60073 -0.00000 -0.00429 0.00006 -0.00423 0.59650 D5 -0.54323 -0.00001 -0.00436 0.00003 -0.00434 -0.54757 D6 2.64984 -0.00001 -0.00445 0.00013 -0.00432 2.64551 D7 -1.00505 -0.00002 -0.00411 -0.00004 -0.00415 -1.00919 D8 2.14861 -0.00000 -0.00378 0.00007 -0.00371 2.14489 D9 -3.04747 -0.00002 -0.00411 -0.00003 -0.00414 -3.05161 D10 0.10619 -0.00000 -0.00378 0.00007 -0.00371 0.10248 D11 1.18982 -0.00001 -0.00405 -0.00009 -0.00414 1.18568 D12 -1.93971 0.00001 -0.00373 0.00002 -0.00371 -1.94341 D13 3.07308 0.00002 0.00183 0.00018 0.00201 3.07509 D14 0.85537 -0.00001 0.00149 0.00021 0.00170 0.85707 D15 -1.17405 0.00001 0.00161 0.00021 0.00182 -1.17223 D16 -3.11057 -0.00000 0.00027 -0.00006 0.00021 -3.11036 D17 0.02691 -0.00000 0.00029 0.00006 0.00035 0.02725 D18 -0.02219 0.00000 0.00036 -0.00016 0.00021 -0.02198 D19 3.11529 0.00000 0.00038 -0.00004 0.00034 3.11563 D20 3.12998 -0.00000 -0.00027 0.00004 -0.00023 3.12975 D21 -0.00697 -0.00000 -0.00013 -0.00009 -0.00022 -0.00719 D22 -0.00795 -0.00000 -0.00028 -0.00006 -0.00035 -0.00830 D23 3.13829 -0.00000 -0.00015 -0.00019 -0.00034 3.13795 D24 -3.12976 -0.00000 0.00009 -0.00007 0.00002 -3.12974 D25 0.01876 -0.00000 0.00005 -0.00003 0.00002 0.01878 D26 0.00788 -0.00000 0.00011 0.00004 0.00015 0.00803 D27 -3.12679 -0.00000 0.00007 0.00008 0.00015 -3.12664 D28 0.00392 0.00000 0.00021 -0.00001 0.00020 0.00412 D29 -3.13584 0.00000 0.00012 -0.00013 -0.00001 -3.13586 D30 3.14080 0.00000 0.00007 0.00012 0.00019 3.14099 D31 0.00103 -0.00000 -0.00002 0.00000 -0.00002 0.00101 D32 0.00070 -0.00000 0.00004 0.00010 0.00015 0.00085 D33 -3.14048 0.00000 0.00043 0.00026 0.00068 -3.13980 D34 3.14050 0.00000 0.00014 0.00022 0.00036 3.14086 D35 -0.00068 0.00001 0.00052 0.00037 0.00089 0.00022 D36 -0.00070 -0.00000 -0.00022 -0.00013 -0.00034 -0.00104 D37 3.13955 0.00000 -0.00006 -0.00015 -0.00021 3.13935 D38 3.14048 -0.00001 -0.00060 -0.00028 -0.00088 3.13960 D39 -0.00245 -0.00001 -0.00044 -0.00030 -0.00074 -0.00320 D40 3.14083 0.00001 0.00053 -0.00018 0.00035 3.14119 D41 -0.00005 0.00001 0.00074 -0.00029 0.00045 0.00040 D42 -0.00033 0.00001 0.00093 -0.00002 0.00091 0.00057 D43 -3.14122 0.00002 0.00113 -0.00013 0.00101 -3.14021 D44 -0.00389 0.00000 0.00013 0.00005 0.00019 -0.00370 D45 3.13070 0.00001 0.00017 0.00002 0.00019 3.13089 D46 3.13907 0.00000 -0.00002 0.00007 0.00005 3.13912 D47 -0.00953 0.00000 0.00001 0.00004 0.00005 -0.00948 D48 -3.12214 0.00001 -0.00006 0.00011 0.00006 -3.12208 D49 0.02383 0.00001 -0.00026 0.00008 -0.00018 0.02365 D50 0.00769 -0.00000 -0.00038 0.00001 -0.00037 0.00732 D51 -3.12953 -0.00001 -0.00058 -0.00002 -0.00061 -3.13013 D52 3.13000 -0.00002 -0.00016 -0.00006 -0.00022 3.12977 D53 -0.01341 -0.00001 -0.00020 -0.00002 -0.00022 -0.01363 D54 0.00003 -0.00000 0.00015 0.00003 0.00019 0.00021 D55 3.13981 0.00000 0.00011 0.00008 0.00019 3.14000 D56 -0.00930 0.00000 0.00031 -0.00006 0.00024 -0.00906 D57 3.13947 -0.00000 -0.00005 0.00001 -0.00004 3.13943 D58 3.12793 0.00001 0.00051 -0.00003 0.00048 3.12841 D59 -0.00648 0.00000 0.00015 0.00004 0.00020 -0.00628 D60 0.00306 -0.00000 -0.00000 0.00007 0.00007 0.00312 D61 -3.13638 -0.00000 -0.00003 -0.00004 -0.00007 -3.13645 D62 3.13762 0.00000 0.00035 -0.00001 0.00034 3.13797 D63 -0.00181 0.00000 0.00032 -0.00012 0.00020 -0.00161 D64 0.00448 -0.00000 -0.00022 -0.00002 -0.00024 0.00424 D65 -3.13947 -0.00000 -0.00028 -0.00008 -0.00036 -3.13982 D66 -3.13947 -0.00000 -0.00019 0.00010 -0.00009 -3.13956 D67 -0.00023 -0.00000 -0.00025 0.00004 -0.00020 -0.00044 D68 3.13895 0.00000 0.00025 0.00018 0.00043 3.13938 D69 -0.00036 0.00000 0.00022 0.00006 0.00028 -0.00008 D70 -0.00606 0.00000 0.00014 -0.00003 0.00011 -0.00595 D71 3.13733 0.00000 0.00019 -0.00007 0.00011 3.13744 D72 3.13784 0.00000 0.00020 0.00003 0.00023 3.13807 D73 -0.00196 0.00000 0.00024 -0.00002 0.00022 -0.00173 D74 3.14154 0.00000 0.00019 -0.00007 0.00012 -3.14153 D75 -1.06795 -0.00000 0.00009 -0.00006 0.00003 -1.06792 D76 1.06797 0.00000 0.00010 -0.00005 0.00006 1.06802 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016770 0.001800 NO RMS Displacement 0.004782 0.001200 NO Predicted change in Energy=-3.538137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345528 -0.533730 0.294515 2 6 0 0.518435 -0.669119 1.782074 3 6 0 1.383773 -0.057623 2.645309 4 6 0 1.352337 -0.416760 4.058037 5 6 0 2.184507 0.131924 4.976589 6 6 0 3.150525 1.114820 4.593026 7 6 0 3.207472 1.496956 3.217972 8 6 0 2.375716 0.949662 2.293936 9 1 0 2.439755 1.269448 1.264459 10 1 0 3.934492 2.241130 2.923061 11 7 0 3.992083 1.669057 5.512441 12 8 0 4.852751 2.547610 5.156323 13 8 0 3.928847 1.314171 6.740920 14 1 0 2.132559 -0.165771 6.014622 15 1 0 0.628608 -1.160799 4.374248 16 1 0 -0.142223 -1.418868 2.208050 17 6 0 1.121154 -1.576163 -0.502218 18 6 0 2.511582 -1.709973 -0.382014 19 6 0 3.206523 -2.644360 -1.127429 20 6 0 2.525464 -3.488107 -2.015508 21 6 0 1.143349 -3.375708 -2.144344 22 6 0 0.460517 -2.419502 -1.389039 23 1 0 -0.615667 -2.339089 -1.501202 24 1 0 0.589680 -4.012844 -2.819329 25 8 0 3.298686 -4.379954 -2.700289 26 6 0 2.656890 -5.266438 -3.616999 27 1 0 3.448792 -5.877952 -4.042635 28 1 0 1.935439 -5.908320 -3.105334 29 1 0 2.154654 -4.713149 -4.414450 30 1 0 4.281355 -2.743689 -1.033459 31 1 0 3.054439 -1.075381 0.308015 32 1 0 -0.716833 -0.709094 0.082744 33 8 0 0.672754 0.803600 -0.145257 34 1 0 0.603059 0.815218 -1.108067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503681 0.000000 3 C 2.613591 1.366716 0.000000 4 C 3.897620 2.437024 1.458002 0.000000 5 C 5.074126 3.690853 2.472240 1.355470 0.000000 6 C 5.391003 4.244029 2.879173 2.421865 1.430523 7 C 4.567385 3.739600 2.463846 2.794556 2.450001 8 C 3.212444 2.516336 1.456722 2.454886 2.811029 9 H 2.928827 2.778028 2.186998 3.439455 3.890889 10 H 5.243068 4.630426 3.444935 3.875574 3.424642 11 N 6.736199 5.607935 4.243248 3.665267 2.432539 12 O 7.310738 6.365469 5.012608 4.716632 3.603799 13 O 7.603358 6.336758 5.013308 4.102729 2.748325 14 H 6.004040 4.557765 3.453209 2.121313 1.081126 15 H 4.137339 2.640692 2.185521 1.085065 2.110632 16 H 2.164021 1.086300 2.091135 2.580772 3.934900 17 C 1.524154 2.530610 3.504549 4.711008 5.836576 18 C 2.555979 3.120783 3.628622 4.767631 5.675755 19 C 3.829096 4.426353 4.924143 5.940477 6.783164 20 C 4.337818 5.137751 5.898720 6.906327 7.881009 21 C 3.829020 4.809667 5.831661 6.875216 8.005947 22 C 2.530556 3.622589 4.765169 5.871709 7.071290 23 H 2.721731 3.854204 5.137743 6.202703 7.477209 24 H 4.675454 5.688451 6.792395 7.798182 8.972119 25 O 5.699424 6.449160 7.136165 8.072803 8.974012 26 C 6.560554 7.406640 8.244337 9.172100 10.159489 27 H 7.549956 8.345428 9.103249 9.992029 10.911620 28 H 6.555380 7.303689 8.222219 9.044950 10.092773 29 H 6.550941 7.578146 8.491665 9.533400 10.567272 30 H 4.705121 5.137181 5.398543 6.317997 6.984741 31 H 2.762565 2.961286 3.047934 4.170564 4.899995 32 H 1.097366 2.101240 3.376936 4.491089 5.751070 33 O 1.445313 2.430498 3.005747 4.429311 5.382365 34 H 1.962962 3.250128 3.931818 5.363564 6.323836 6 7 8 9 10 6 C 0.000000 7 C 1.428301 0.000000 8 C 2.431752 1.358378 0.000000 9 H 3.407118 2.111246 1.079901 0.000000 10 H 2.161471 1.081353 2.119780 2.435029 0.000000 11 N 1.364083 2.431012 3.672729 4.540347 2.652446 12 O 2.295161 2.751004 4.108819 4.754245 2.434047 13 O 2.293246 3.600689 4.724484 5.675475 3.928782 14 H 2.167281 3.426566 3.891892 4.971747 4.312527 15 H 3.403875 3.879585 3.440077 4.342481 4.960638 16 H 4.790602 4.554386 3.457937 3.844999 5.525073 17 C 6.109112 5.257053 3.971423 3.599634 5.849713 18 C 5.756624 4.871196 3.775292 3.404847 5.344101 19 C 6.845303 6.002750 5.031201 4.650480 6.387834 20 C 8.077769 7.259841 6.187692 5.779261 7.694088 21 C 8.341807 7.533783 6.318694 5.905767 8.063371 22 C 7.450683 6.641457 5.346360 4.956490 7.237693 23 H 7.953194 7.183470 5.845283 5.477776 7.826650 24 H 9.369838 8.582525 7.345875 6.928399 9.125514 25 O 9.132739 8.340995 7.361995 6.955051 8.710056 26 C 10.410026 9.631379 8.582431 8.160490 10.038338 27 H 11.115865 10.352001 9.376564 8.959282 10.708703 28 H 10.491218 9.820406 8.739444 8.418419 10.332052 29 H 10.774581 9.895842 8.781728 8.253652 10.264935 30 H 6.915504 6.100078 5.323895 4.977669 6.373601 31 H 4.813266 3.886925 2.916393 2.605925 4.314187 32 H 6.214963 5.486026 4.147855 3.908341 6.197261 33 O 5.356074 4.268120 2.978436 2.307945 4.703191 34 H 6.251544 5.095326 3.838491 3.034577 5.420486 11 12 13 14 15 11 N 0.000000 12 O 1.280400 0.000000 13 O 1.280276 2.210412 0.000000 14 H 2.660190 3.936822 2.438111 0.000000 15 H 4.540543 5.675149 4.755858 2.437781 0.000000 16 H 6.127541 7.026737 6.677576 4.608131 2.313697 17 C 7.412814 7.934067 8.288560 6.743987 4.918847 18 C 6.953727 7.367582 7.867037 6.591295 5.144824 19 C 7.956792 8.315778 8.837570 7.635817 6.254203 20 C 9.242149 9.658225 10.084958 8.699154 7.059986 21 C 9.601630 10.106686 10.426020 8.823320 6.903827 22 C 8.764628 9.316957 9.595096 7.917653 5.901531 23 H 9.299880 9.904850 10.096113 8.292386 6.120254 24 H 10.643248 11.172482 11.442268 9.758030 7.738426 25 O 10.223515 10.589269 11.043396 9.750326 8.218354 26 C 11.542552 11.952085 12.337292 10.911455 9.210333 27 H 12.188191 12.553168 12.970819 11.640872 10.052308 28 H 11.658150 12.176552 12.372823 10.779115 8.954938 29 H 11.943695 12.312516 12.803071 11.377376 9.601522 30 H 7.899671 8.163194 8.776757 7.806308 6.715013 31 H 5.957950 6.313959 6.917862 5.851720 4.735631 32 H 7.570409 8.207776 8.367034 6.603137 4.520095 33 O 6.616382 6.972854 7.634282 6.404282 4.928158 34 H 7.486364 7.765542 8.539111 7.350810 5.827613 16 17 18 19 20 16 H 0.000000 17 C 2.994397 0.000000 18 C 3.719658 1.402015 0.000000 19 C 4.882761 2.425016 1.382630 0.000000 20 C 5.407101 2.813834 2.414592 1.401583 0.000000 21 C 4.942191 2.436274 2.784339 2.413643 1.392650 22 C 3.782012 1.390723 2.392572 2.767590 2.407984 23 H 3.850910 2.143961 3.380540 3.852536 3.383999 24 H 5.704291 3.404244 3.864897 3.403402 2.160726 25 O 6.685781 4.175453 3.622531 2.344071 1.364620 26 C 7.521304 5.067393 4.809853 3.657232 2.396770 27 H 8.476431 6.038033 5.625883 4.360417 3.266977 28 H 7.259745 5.119263 5.037313 4.022585 2.719058 29 H 7.745027 5.119996 5.040536 4.023782 2.719035 30 H 5.641859 3.410602 2.150592 1.083494 2.145165 31 H 3.734536 2.155192 1.083301 2.131977 3.391138 32 H 2.313198 2.114754 3.411807 4.538998 4.757948 33 O 3.337905 2.447807 3.123363 4.390112 5.034791 34 H 4.067335 2.520749 3.247492 4.329790 4.799759 21 22 23 24 25 21 C 0.000000 22 C 1.396810 0.000000 23 H 2.140642 1.084996 0.000000 24 H 1.080785 2.145030 2.447810 0.000000 25 O 2.441938 3.690251 4.574396 2.736358 0.000000 26 C 2.834498 4.230001 4.873971 2.545807 1.427625 27 H 3.896127 5.285096 5.958377 3.626242 2.017033 28 H 2.822238 4.158475 4.671272 2.342156 2.087679 29 H 2.822209 4.157407 4.668817 2.341790 2.087625 30 H 3.388303 3.851018 4.935920 4.292849 2.534033 31 H 3.867536 3.378622 4.282511 4.948132 4.475461 32 H 3.940943 2.545151 2.275083 4.587349 6.111046 33 O 4.656654 3.461275 3.657200 5.509601 6.347672 34 H 4.350821 3.250027 3.404336 5.122380 6.065590 26 27 28 29 30 26 C 0.000000 27 H 1.087302 0.000000 28 H 1.092842 1.780364 0.000000 29 H 1.092840 1.780395 1.786134 0.000000 30 H 3.959524 4.424015 4.450941 4.453396 0.000000 31 H 5.755757 6.492177 6.021661 6.028652 2.467413 32 H 6.770487 7.815900 6.650589 6.671031 5.510660 33 O 7.268779 8.218217 7.443541 7.131378 5.137525 34 H 6.891988 7.842730 7.139346 6.625893 5.118715 31 32 33 34 31 H 0.000000 32 H 3.795709 0.000000 33 O 3.067320 2.066683 0.000000 34 H 3.404250 2.341724 0.965399 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923952 1.970755 0.178451 2 6 0 -0.246169 1.649088 -0.709470 3 6 0 -1.417878 0.995139 -0.449932 4 6 0 -2.373203 0.789929 -1.532066 5 6 0 -3.550712 0.140362 -1.362263 6 6 0 -3.919995 -0.381067 -0.082366 7 6 0 -3.011993 -0.194293 1.004231 8 6 0 -1.830816 0.455798 0.838723 9 1 0 -1.172757 0.587671 1.684745 10 1 0 -3.287258 -0.584662 1.974367 11 7 0 -5.102645 -1.037471 0.094260 12 8 0 -5.421435 -1.499935 1.244879 13 8 0 -5.904606 -1.197617 -0.890787 14 1 0 -4.229766 0.004432 -2.192470 15 1 0 -2.115958 1.175670 -2.513084 16 1 0 -0.084918 1.965745 -1.736005 17 6 0 2.042159 0.937751 0.103883 18 6 0 1.816404 -0.414215 0.398617 19 6 0 2.844393 -1.337516 0.349409 20 6 0 4.138364 -0.935943 -0.009497 21 6 0 4.381847 0.401317 -0.312688 22 6 0 3.331916 1.320348 -0.248619 23 1 0 3.535152 2.359973 -0.483334 24 1 0 5.368245 0.741573 -0.594362 25 8 0 5.081747 -1.921626 -0.034950 26 6 0 6.417174 -1.569663 -0.396711 27 1 0 6.990141 -2.492656 -0.351778 28 1 0 6.457238 -1.164493 -1.410878 29 1 0 6.837641 -0.844767 0.304739 30 1 0 2.666745 -2.381233 0.579746 31 1 0 0.820640 -0.746441 0.666237 32 1 0 1.348460 2.914084 -0.187792 33 8 0 0.497032 2.174694 1.544129 34 1 0 1.290347 2.316533 2.075663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7874380 0.1243871 0.1169615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.3754484195 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.77D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000922 -0.000064 -0.000003 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21163008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1512 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2519 2123. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -935.972248772 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006089 0.000005386 -0.000009151 2 6 -0.000001966 -0.000000154 -0.000000886 3 6 0.000003508 -0.000000212 -0.000002670 4 6 -0.000002212 -0.000001432 -0.000000666 5 6 0.000003877 0.000002254 0.000002182 6 6 -0.000006151 -0.000001263 0.000004587 7 6 -0.000000098 -0.000001320 -0.000002898 8 6 -0.000005584 -0.000001063 0.000003946 9 1 0.000002839 0.000001265 0.000001920 10 1 0.000000925 -0.000000936 0.000002495 11 7 0.000009329 0.000004162 -0.000006724 12 8 -0.000006131 -0.000012029 0.000010122 13 8 0.000000650 -0.000001720 0.000004865 14 1 -0.000007009 -0.000002043 -0.000002585 15 1 -0.000002219 0.000000636 -0.000000278 16 1 0.000000487 0.000003479 -0.000000006 17 6 -0.000000127 -0.000000647 0.000003490 18 6 -0.000013066 0.000003323 -0.000000313 19 6 0.000003052 -0.000003945 -0.000002641 20 6 -0.000000278 0.000004866 -0.000001227 21 6 0.000000597 -0.000000812 -0.000002058 22 6 -0.000000301 -0.000002462 -0.000003777 23 1 0.000002392 0.000004051 -0.000001142 24 1 -0.000000798 -0.000001679 -0.000002238 25 8 -0.000000978 -0.000001332 0.000000038 26 6 -0.000002591 0.000001142 0.000004561 27 1 -0.000000509 0.000000767 -0.000000529 28 1 -0.000001381 0.000001573 -0.000000928 29 1 0.000000660 0.000001467 -0.000001258 30 1 -0.000000848 -0.000000671 0.000003305 31 1 0.000005015 -0.000002148 0.000003715 32 1 0.000005425 0.000000145 -0.000003346 33 8 0.000007945 0.000000642 0.000002391 34 1 -0.000000545 0.000000713 -0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013066 RMS 0.000003715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012341 RMS 0.000002852 Search for a local minimum. Step number 37 out of a maximum of 177 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 29 31 32 33 34 35 36 37 DE= -6.22D-07 DEPred=-3.54D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.49D-02 DXMaxT set to 7.59D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 -1 ITU= 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00060 0.00285 0.00429 0.01007 0.01391 Eigenvalues --- 0.01452 0.01515 0.01651 0.01717 0.01833 Eigenvalues --- 0.01908 0.01951 0.01993 0.02095 0.02158 Eigenvalues --- 0.02179 0.02199 0.02212 0.02222 0.02230 Eigenvalues --- 0.02241 0.02328 0.02392 0.02419 0.02481 Eigenvalues --- 0.02887 0.06554 0.06677 0.08335 0.10123 Eigenvalues --- 0.10485 0.10686 0.14928 0.15577 0.15745 Eigenvalues --- 0.15833 0.15972 0.16000 0.16019 0.16058 Eigenvalues --- 0.16067 0.16074 0.16265 0.16325 0.16530 Eigenvalues --- 0.19362 0.20590 0.21800 0.22036 0.22406 Eigenvalues --- 0.22536 0.23197 0.23594 0.24273 0.24299 Eigenvalues --- 0.25037 0.25055 0.26466 0.27163 0.29966 Eigenvalues --- 0.30665 0.32866 0.34072 0.34175 0.34273 Eigenvalues --- 0.34899 0.34934 0.35303 0.35375 0.35529 Eigenvalues --- 0.35556 0.35849 0.35898 0.35900 0.36080 Eigenvalues --- 0.36535 0.36899 0.37855 0.38775 0.39820 Eigenvalues --- 0.42016 0.42637 0.42944 0.43508 0.44850 Eigenvalues --- 0.46554 0.47222 0.48181 0.48973 0.49291 Eigenvalues --- 0.51131 0.51991 0.52574 0.54793 0.68732 Eigenvalues --- 0.80518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.38759082D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11709 -0.11039 -0.27458 0.26788 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095587 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84155 0.00000 -0.00001 0.00000 -0.00001 2.84154 R2 2.88023 -0.00001 0.00001 -0.00002 -0.00001 2.88022 R3 2.07372 -0.00000 0.00001 0.00000 0.00001 2.07373 R4 2.73124 -0.00000 -0.00002 -0.00004 -0.00007 2.73118 R5 2.58272 0.00000 0.00000 -0.00001 -0.00001 2.58271 R6 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 R7 2.75522 0.00000 0.00001 -0.00000 0.00001 2.75524 R8 2.75280 -0.00000 0.00000 -0.00000 0.00000 2.75281 R9 2.56147 0.00000 0.00000 -0.00001 -0.00000 2.56146 R10 2.05048 0.00000 0.00000 -0.00000 0.00000 2.05048 R11 2.70330 -0.00000 -0.00001 0.00001 -0.00000 2.70329 R12 2.04303 -0.00000 -0.00000 -0.00000 -0.00001 2.04303 R13 2.69910 0.00000 0.00000 0.00001 0.00002 2.69912 R14 2.57774 0.00000 -0.00001 0.00000 -0.00001 2.57773 R15 2.56696 0.00000 -0.00001 0.00000 -0.00001 2.56696 R16 2.04346 0.00000 0.00000 -0.00000 0.00000 2.04346 R17 2.04072 -0.00000 -0.00000 0.00000 -0.00000 2.04071 R18 2.41961 -0.00001 -0.00002 0.00001 -0.00001 2.41960 R19 2.41937 0.00000 0.00001 0.00001 0.00002 2.41939 R20 2.64942 -0.00001 0.00002 -0.00003 -0.00001 2.64942 R21 2.62809 0.00000 -0.00002 0.00001 -0.00001 2.62808 R22 2.61279 0.00000 -0.00002 0.00002 -0.00000 2.61279 R23 2.04714 0.00000 0.00000 0.00001 0.00001 2.04716 R24 2.64861 -0.00000 0.00002 -0.00001 0.00001 2.64861 R25 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R26 2.63173 -0.00000 -0.00001 0.00000 -0.00001 2.63171 R27 2.57876 -0.00000 0.00001 -0.00001 -0.00000 2.57875 R28 2.63959 -0.00000 0.00001 -0.00001 0.00000 2.63959 R29 2.04239 0.00000 0.00000 0.00001 0.00001 2.04240 R30 2.05035 -0.00000 -0.00000 -0.00000 -0.00001 2.05034 R31 2.69782 -0.00000 0.00001 -0.00002 -0.00001 2.69781 R32 2.05470 -0.00000 -0.00000 0.00000 -0.00000 2.05470 R33 2.06517 -0.00000 0.00001 -0.00000 0.00000 2.06517 R34 2.06517 0.00000 -0.00000 0.00000 -0.00000 2.06517 R35 1.82434 0.00000 -0.00001 0.00000 -0.00001 1.82433 A1 1.97908 0.00000 -0.00001 -0.00009 -0.00011 1.97897 A2 1.86277 -0.00000 -0.00001 0.00004 0.00003 1.86280 A3 1.93723 -0.00000 0.00004 0.00003 0.00007 1.93730 A4 1.85718 -0.00001 -0.00002 0.00002 -0.00001 1.85717 A5 1.93753 0.00000 -0.00002 0.00003 0.00001 1.93754 A6 1.88423 0.00000 0.00004 -0.00002 0.00002 1.88425 A7 2.28811 0.00001 0.00010 0.00002 0.00012 2.28822 A8 1.96074 -0.00000 -0.00005 -0.00002 -0.00007 1.96067 A9 2.03330 -0.00001 -0.00004 -0.00001 -0.00004 2.03326 A10 2.08075 -0.00001 -0.00002 -0.00002 -0.00004 2.08071 A11 2.19959 0.00001 0.00005 0.00002 0.00007 2.19965 A12 2.00284 -0.00000 -0.00003 0.00001 -0.00002 2.00281 A13 2.14561 0.00000 0.00002 -0.00000 0.00002 2.14562 A14 2.05517 -0.00000 -0.00000 -0.00000 -0.00000 2.05517 A15 2.08240 -0.00000 -0.00002 0.00000 -0.00002 2.08238 A16 2.10716 0.00000 -0.00000 0.00001 0.00001 2.10717 A17 2.10562 -0.00000 -0.00003 -0.00000 -0.00004 2.10558 A18 2.07041 0.00000 0.00004 -0.00001 0.00003 2.07043 A19 2.05882 -0.00000 -0.00002 -0.00001 -0.00003 2.05880 A20 2.11187 0.00000 0.00003 -0.00001 0.00002 2.11189 A21 2.11249 0.00000 -0.00002 0.00002 0.00001 2.11250 A22 2.12079 0.00000 0.00002 0.00000 0.00002 2.12081 A23 2.06404 -0.00000 -0.00002 -0.00000 -0.00002 2.06402 A24 2.09836 -0.00000 -0.00000 -0.00000 -0.00000 2.09835 A25 2.13113 0.00000 0.00001 -0.00000 0.00000 2.13113 A26 2.06586 0.00000 0.00001 -0.00000 0.00001 2.06587 A27 2.08618 -0.00000 -0.00002 0.00001 -0.00001 2.08617 A28 2.10137 0.00000 -0.00002 0.00003 0.00001 2.10137 A29 2.09861 0.00000 0.00001 -0.00001 0.00000 2.09862 A30 2.08321 -0.00001 0.00001 -0.00002 -0.00001 2.08319 A31 2.12368 -0.00000 -0.00012 0.00001 -0.00010 2.12358 A32 2.10173 -0.00000 0.00011 -0.00003 0.00009 2.10182 A33 2.05771 0.00000 0.00000 0.00001 0.00002 2.05773 A34 2.11384 -0.00000 0.00001 -0.00001 -0.00000 2.11384 A35 2.08941 0.00000 0.00001 -0.00000 0.00001 2.08942 A36 2.07993 -0.00000 -0.00002 0.00001 -0.00001 2.07992 A37 2.09925 -0.00000 -0.00001 -0.00000 -0.00001 2.09924 A38 2.11040 -0.00000 0.00002 -0.00001 0.00000 2.11041 A39 2.07351 0.00000 -0.00000 0.00001 0.00001 2.07352 A40 2.08550 0.00000 -0.00000 0.00001 0.00001 2.08551 A41 2.02201 0.00000 -0.00002 0.00003 0.00001 2.02202 A42 2.17567 -0.00001 0.00002 -0.00004 -0.00002 2.17565 A43 2.08332 -0.00000 0.00001 -0.00002 -0.00000 2.08332 A44 2.11602 0.00000 -0.00000 -0.00000 -0.00000 2.11601 A45 2.08384 0.00000 -0.00001 0.00002 0.00000 2.08385 A46 2.12670 0.00000 -0.00001 0.00000 -0.00001 2.12669 A47 2.08535 -0.00000 0.00001 -0.00002 -0.00001 2.08534 A48 2.07113 0.00000 0.00001 0.00001 0.00002 2.07115 A49 2.06385 -0.00001 0.00002 -0.00007 -0.00005 2.06380 A50 1.84749 -0.00000 -0.00001 0.00001 -0.00000 1.84749 A51 1.93998 0.00000 -0.00001 0.00001 -0.00000 1.93998 A52 1.93990 -0.00000 0.00002 -0.00002 -0.00000 1.93990 A53 1.91108 0.00000 0.00001 0.00001 0.00002 1.91110 A54 1.91113 -0.00000 -0.00000 -0.00000 -0.00001 1.91112 A55 1.91306 0.00000 0.00000 -0.00000 -0.00000 1.91306 A56 1.87365 -0.00000 -0.00001 0.00001 -0.00001 1.87364 D1 1.64747 0.00001 0.00104 0.00005 0.00108 1.64855 D2 -1.44263 0.00001 0.00081 0.00023 0.00104 -1.44159 D3 -2.59658 0.00000 0.00099 0.00004 0.00103 -2.59555 D4 0.59650 0.00000 0.00077 0.00022 0.00099 0.59749 D5 -0.54757 0.00000 0.00105 0.00006 0.00111 -0.54646 D6 2.64551 0.00000 0.00083 0.00024 0.00107 2.64658 D7 -1.00919 -0.00000 -0.00050 -0.00002 -0.00052 -1.00971 D8 2.14489 -0.00000 -0.00049 -0.00002 -0.00051 2.14438 D9 -3.05161 0.00000 -0.00046 -0.00002 -0.00049 -3.05209 D10 0.10248 0.00000 -0.00045 -0.00003 -0.00048 0.10200 D11 1.18568 0.00000 -0.00048 -0.00003 -0.00051 1.18518 D12 -1.94341 0.00000 -0.00047 -0.00003 -0.00050 -1.94391 D13 3.07509 0.00000 -0.00026 0.00053 0.00026 3.07535 D14 0.85707 -0.00000 -0.00026 0.00061 0.00035 0.85741 D15 -1.17223 0.00000 -0.00024 0.00058 0.00034 -1.17188 D16 -3.11036 0.00000 -0.00017 0.00016 -0.00001 -3.11037 D17 0.02725 0.00000 -0.00012 0.00013 0.00001 0.02726 D18 -0.02198 0.00000 0.00006 -0.00003 0.00003 -0.02196 D19 3.11563 0.00001 0.00011 -0.00006 0.00005 3.11568 D20 3.12975 -0.00000 -0.00004 -0.00000 -0.00004 3.12971 D21 -0.00719 0.00000 -0.00004 0.00001 -0.00003 -0.00722 D22 -0.00830 -0.00000 -0.00008 0.00002 -0.00006 -0.00836 D23 3.13795 -0.00000 -0.00008 0.00003 -0.00005 3.13790 D24 -3.12974 0.00000 0.00005 0.00000 0.00005 -3.12969 D25 0.01878 -0.00000 -0.00001 -0.00001 -0.00002 0.01876 D26 0.00803 0.00000 0.00009 -0.00002 0.00007 0.00810 D27 -3.12664 0.00000 0.00004 -0.00004 0.00000 -3.12664 D28 0.00412 0.00000 -0.00000 -0.00000 -0.00001 0.00411 D29 -3.13586 0.00000 -0.00001 0.00000 -0.00001 -3.13587 D30 3.14099 -0.00000 -0.00001 -0.00002 -0.00002 3.14097 D31 0.00101 -0.00000 -0.00001 -0.00001 -0.00002 0.00099 D32 0.00085 0.00000 0.00009 -0.00001 0.00008 0.00093 D33 -3.13980 0.00000 0.00018 -0.00000 0.00018 -3.13961 D34 3.14086 0.00000 0.00009 -0.00001 0.00008 3.14094 D35 0.00022 0.00000 0.00019 -0.00001 0.00018 0.00040 D36 -0.00104 -0.00000 -0.00007 0.00000 -0.00007 -0.00112 D37 3.13935 -0.00000 -0.00002 -0.00001 -0.00004 3.13931 D38 3.13960 -0.00000 -0.00017 -0.00000 -0.00018 3.13942 D39 -0.00320 -0.00000 -0.00012 -0.00002 -0.00014 -0.00334 D40 3.14119 -0.00000 0.00002 -0.00002 -0.00000 3.14119 D41 0.00040 -0.00000 0.00006 -0.00006 0.00000 0.00041 D42 0.00057 -0.00000 0.00012 -0.00002 0.00011 0.00068 D43 -3.14021 0.00000 0.00016 -0.00005 0.00011 -3.14010 D44 -0.00370 -0.00000 -0.00002 0.00002 -0.00000 -0.00371 D45 3.13089 0.00000 0.00004 0.00003 0.00006 3.13095 D46 3.13912 -0.00000 -0.00007 0.00003 -0.00004 3.13908 D47 -0.00948 -0.00000 -0.00002 0.00004 0.00003 -0.00945 D48 -3.12208 0.00000 0.00005 -0.00000 0.00005 -3.12203 D49 0.02365 0.00000 0.00002 0.00006 0.00008 0.02374 D50 0.00732 0.00000 0.00004 0.00000 0.00004 0.00736 D51 -3.13013 0.00000 0.00002 0.00006 0.00008 -3.13006 D52 3.12977 -0.00000 -0.00001 -0.00003 -0.00004 3.12973 D53 -0.01363 -0.00000 -0.00005 0.00001 -0.00004 -0.01367 D54 0.00021 -0.00000 -0.00000 -0.00003 -0.00004 0.00018 D55 3.14000 -0.00000 -0.00004 0.00001 -0.00003 3.13997 D56 -0.00906 -0.00000 -0.00004 0.00004 0.00000 -0.00906 D57 3.13943 -0.00000 -0.00001 0.00002 0.00001 3.13944 D58 3.12841 -0.00000 -0.00001 -0.00002 -0.00003 3.12838 D59 -0.00628 -0.00000 0.00002 -0.00004 -0.00002 -0.00631 D60 0.00312 -0.00000 -0.00001 -0.00004 -0.00005 0.00308 D61 -3.13645 0.00000 0.00003 -0.00004 -0.00001 -3.13646 D62 3.13797 -0.00000 -0.00004 -0.00002 -0.00006 3.13791 D63 -0.00161 -0.00000 0.00000 -0.00002 -0.00002 -0.00163 D64 0.00424 0.00000 0.00005 0.00001 0.00005 0.00429 D65 -3.13982 0.00000 0.00002 0.00006 0.00008 -3.13974 D66 -3.13956 0.00000 0.00000 0.00001 0.00001 -3.13955 D67 -0.00044 0.00000 -0.00002 0.00006 0.00004 -0.00040 D68 3.13938 -0.00000 0.00004 0.00005 0.00009 3.13947 D69 -0.00008 0.00000 0.00008 0.00005 0.00013 0.00005 D70 -0.00595 -0.00000 -0.00004 0.00003 -0.00001 -0.00596 D71 3.13744 -0.00000 -0.00000 -0.00001 -0.00002 3.13742 D72 3.13807 -0.00000 -0.00002 -0.00002 -0.00004 3.13803 D73 -0.00173 -0.00000 0.00002 -0.00006 -0.00004 -0.00177 D74 -3.14153 -0.00000 -0.00015 0.00001 -0.00014 3.14152 D75 -1.06792 0.00000 -0.00015 0.00003 -0.00012 -1.06804 D76 1.06802 0.00000 -0.00015 0.00002 -0.00013 1.06790 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-9.675132D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346361 -0.533560 0.294266 2 6 0 0.519362 -0.669221 1.781787 3 6 0 1.384220 -0.057447 2.645297 4 6 0 1.352847 -0.417115 4.057900 5 6 0 2.184576 0.131725 4.976755 6 6 0 3.150060 1.115335 4.593683 7 6 0 3.206865 1.498066 3.218779 8 6 0 2.375546 0.950625 2.294441 9 1 0 2.439520 1.270846 1.265097 10 1 0 3.933454 2.242806 2.924237 11 7 0 3.991320 1.669588 5.513355 12 8 0 4.851504 2.548779 5.157665 13 8 0 3.928294 1.314070 6.741674 14 1 0 2.132647 -0.166407 6.014661 15 1 0 0.629542 -1.161717 4.373760 16 1 0 -0.140843 -1.419517 2.207504 17 6 0 1.121552 -1.576251 -0.502544 18 6 0 2.512009 -1.710093 -0.382755 19 6 0 3.206676 -2.644639 -1.128224 20 6 0 2.525282 -3.488509 -2.015935 21 6 0 1.143130 -3.376118 -2.144309 22 6 0 0.460579 -2.419744 -1.388960 23 1 0 -0.615638 -2.339310 -1.500756 24 1 0 0.589211 -4.013407 -2.818953 25 8 0 3.298226 -4.380509 -2.700825 26 6 0 2.656033 -5.267011 -3.617233 27 1 0 3.447745 -5.878574 -4.043152 28 1 0 1.934748 -5.908827 -3.105250 29 1 0 2.153513 -4.713741 -4.414518 30 1 0 4.281531 -2.744003 -1.034573 31 1 0 3.055115 -1.075420 0.307015 32 1 0 -0.716081 -0.708530 0.082541 33 8 0 0.674069 0.803635 -0.145442 34 1 0 0.604028 0.815401 -1.108221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503679 0.000000 3 C 2.613653 1.366710 0.000000 4 C 3.897629 2.436995 1.458009 0.000000 5 C 5.074183 3.690837 2.472256 1.355468 0.000000 6 C 5.391156 4.244052 2.879204 2.421868 1.430521 7 C 4.567577 3.739619 2.463846 2.794535 2.449987 8 C 3.212646 2.516374 1.456722 2.454876 2.811027 9 H 2.929114 2.778099 2.187001 3.439450 3.890886 10 H 5.243300 4.630456 3.444934 3.875553 3.424627 11 N 6.736354 5.607952 4.243274 3.665272 2.432546 12 O 7.310935 6.365496 5.012631 4.716631 3.603801 13 O 7.603489 6.336778 5.013350 4.102752 2.748351 14 H 6.004043 4.557711 3.453205 2.121286 1.081124 15 H 4.137275 2.640648 2.185528 1.085066 2.110622 16 H 2.163970 1.086301 2.091104 2.580675 3.934803 17 C 1.524149 2.530514 3.504948 4.711129 5.836944 18 C 2.555898 3.120784 3.629359 4.768109 5.676605 19 C 3.829038 4.426296 4.924873 5.940911 6.784073 20 C 4.337793 5.137586 5.899262 6.906485 7.881617 21 C 3.829050 4.809428 5.831983 6.875105 8.006192 22 C 2.530610 3.622350 4.765374 5.871537 7.071385 23 H 2.721815 3.853895 5.137712 6.202291 7.476988 24 H 4.675515 5.688169 6.792620 7.797920 8.972200 25 O 5.699394 6.448996 7.136758 8.073002 8.974726 26 C 6.560485 7.406378 8.244777 9.172101 10.159982 27 H 7.549897 8.345219 9.103790 9.992155 10.912287 28 H 6.555393 7.303418 8.222562 9.044790 10.093042 29 H 6.550753 7.577782 8.491989 9.533306 10.567664 30 H 4.705043 5.137170 5.399393 6.318614 6.985921 31 H 2.762448 2.961417 3.048889 4.171357 4.901174 32 H 1.097372 2.101262 3.376817 4.490976 5.750927 33 O 1.445277 2.430525 3.005662 4.429340 5.382378 34 H 1.962921 3.250141 3.931853 5.363640 6.323961 6 7 8 9 10 6 C 0.000000 7 C 1.428311 0.000000 8 C 2.431772 1.358375 0.000000 9 H 3.407130 2.111236 1.079899 0.000000 10 H 2.161469 1.081354 2.119776 2.435013 0.000000 11 N 1.364078 2.431022 3.672743 4.540349 2.652445 12 O 2.295157 2.751021 4.108833 4.754247 2.434057 13 O 2.293253 3.600709 4.724511 5.675492 3.928792 14 H 2.167295 3.426568 3.891888 4.971742 4.312532 15 H 3.403872 3.879564 3.440071 4.342484 4.960618 16 H 4.790550 4.554351 3.457940 3.845056 5.525054 17 C 6.109911 5.258155 3.972497 3.601049 5.851053 18 C 5.758045 4.873002 3.776959 3.406856 5.346224 19 C 6.846958 6.004868 5.033025 4.652691 6.390444 20 C 8.079157 7.261729 6.189320 5.781348 7.696507 21 C 8.342749 7.535209 6.319973 5.907533 8.065257 22 C 7.451316 6.642483 5.347330 4.957891 7.239054 23 H 7.953442 7.184079 5.845885 5.478792 7.827553 24 H 9.370652 8.583860 7.347068 6.930111 9.127343 25 O 9.134337 8.343123 7.363764 6.957279 8.712815 26 C 10.411414 9.633314 8.584029 8.162572 10.040915 27 H 11.117477 10.354152 9.378307 8.961485 10.711546 28 H 10.492350 9.822102 8.740884 8.420358 10.334344 29 H 10.775849 9.897642 8.783193 8.255611 10.267379 30 H 6.917513 6.102545 5.325917 4.980010 6.376645 31 H 4.814971 3.888988 2.918310 2.608034 4.316475 32 H 6.214816 5.485851 4.147705 3.908221 6.197080 33 O 5.356024 4.267935 2.978197 2.307536 4.702949 34 H 6.251716 5.095461 3.838577 3.034650 5.420635 11 12 13 14 15 11 N 0.000000 12 O 1.280395 0.000000 13 O 1.280286 2.210409 0.000000 14 H 2.660234 3.936859 2.438178 0.000000 15 H 4.540540 5.675143 4.755870 2.437728 0.000000 16 H 6.127478 7.026689 6.677505 4.607981 2.313573 17 C 7.413641 7.935136 8.289177 6.744177 4.918562 18 C 6.955193 7.369361 7.868222 6.591950 5.144787 19 C 7.958567 8.318020 8.838971 7.636490 6.253999 20 C 9.243670 9.660264 10.086076 8.699482 7.059461 21 C 9.602663 10.108178 10.426682 8.823274 6.903084 22 C 8.765313 9.317980 9.595501 7.917509 5.900858 23 H 9.300165 9.905434 10.096146 8.291928 6.119407 24 H 10.644160 11.173892 11.442774 9.757784 7.737499 25 O 10.225302 10.591675 11.044728 9.750740 8.217801 26 C 11.544133 11.954308 12.338404 10.911620 9.209564 27 H 12.190038 12.555709 12.972182 11.641216 10.051637 28 H 11.659426 12.178437 12.373617 10.779023 8.954006 29 H 11.945170 12.314627 12.804100 11.377454 9.600688 30 H 7.901858 8.165918 8.778539 7.807266 6.714963 31 H 5.959658 6.315903 6.919317 5.852732 4.735955 32 H 7.570258 8.207615 8.366910 6.602968 4.520027 33 O 6.616344 6.972764 7.634323 6.404319 4.928263 34 H 7.486565 7.765757 8.539337 7.350923 5.827673 16 17 18 19 20 16 H 0.000000 17 C 2.993754 0.000000 18 C 3.719072 1.402011 0.000000 19 C 4.881996 2.425010 1.382629 0.000000 20 C 5.406143 2.813813 2.414584 1.401587 0.000000 21 C 4.941168 2.436263 2.784339 2.413651 1.392643 22 C 3.781100 1.390719 2.392576 2.767600 2.407977 23 H 3.850018 2.143948 3.380535 3.852543 3.383998 24 H 5.703202 3.404243 3.864903 3.403412 2.160724 25 O 6.684786 4.175430 3.622528 2.344078 1.364618 26 C 7.520191 5.067310 4.809808 3.657213 2.396731 27 H 8.475367 6.037968 5.625863 4.360418 3.266949 28 H 7.258604 5.119237 5.037319 4.022605 2.719058 29 H 7.743846 5.119798 5.040391 4.023688 2.718935 30 H 5.641163 3.410597 2.150592 1.083493 2.145175 31 H 3.734221 2.155199 1.083308 2.131978 3.391139 32 H 2.313410 2.114748 3.411773 4.538997 4.757974 33 O 3.338090 2.447778 3.123006 4.389823 5.034702 34 H 4.067398 2.520848 3.247278 4.329671 4.799875 21 22 23 24 25 21 C 0.000000 22 C 1.396810 0.000000 23 H 2.140653 1.084993 0.000000 24 H 1.080791 2.145038 2.447836 0.000000 25 O 2.441915 3.690234 4.574384 2.736326 0.000000 26 C 2.834406 4.229911 4.873883 2.545688 1.427620 27 H 3.896042 5.285016 5.958292 3.626118 2.017026 28 H 2.822177 4.158428 4.671222 2.342019 2.087675 29 H 2.822049 4.157217 4.668632 2.341653 2.087620 30 H 3.388310 3.851027 4.935926 4.292858 2.534056 31 H 3.867543 3.378633 4.282509 4.948144 4.475469 32 H 3.941009 2.545211 2.275162 4.587447 6.111073 33 O 4.656803 3.461515 3.657639 5.509877 6.347561 34 H 4.351199 3.250470 3.404977 5.122910 6.065688 26 27 28 29 30 26 C 0.000000 27 H 1.087302 0.000000 28 H 1.092843 1.780375 0.000000 29 H 1.092840 1.780389 1.786133 0.000000 30 H 3.959538 4.424057 4.450978 4.453354 0.000000 31 H 5.755729 6.492180 6.021678 6.028528 2.467413 32 H 6.770467 7.815890 6.650714 6.670819 5.510646 33 O 7.268717 8.218109 7.443582 7.131283 5.137126 34 H 6.892140 7.842821 7.139620 6.626002 5.118477 31 32 33 34 31 H 0.000000 32 H 3.795645 0.000000 33 O 3.066748 2.066673 0.000000 34 H 3.403810 2.341574 0.965395 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923905 1.970157 0.178070 2 6 0 -0.246017 1.647809 -0.709864 3 6 0 -1.418000 0.994439 -0.450133 4 6 0 -2.372909 0.788411 -1.532487 5 6 0 -3.550653 0.139298 -1.362588 6 6 0 -3.920643 -0.380821 -0.082364 7 6 0 -3.013098 -0.193135 1.004470 8 6 0 -1.831692 0.456511 0.838871 9 1 0 -1.173992 0.589038 1.685069 10 1 0 -3.288906 -0.582478 1.974865 11 7 0 -5.103432 -1.036947 0.094329 12 8 0 -5.422843 -1.498229 1.245244 13 8 0 -5.904919 -1.198025 -0.890965 14 1 0 -4.229345 0.002764 -2.192988 15 1 0 -2.115138 1.173126 -2.513771 16 1 0 -0.084321 1.963384 -1.736663 17 6 0 2.042444 0.937503 0.103719 18 6 0 1.817121 -0.414341 0.399324 19 6 0 2.845339 -1.337400 0.350394 20 6 0 4.139105 -0.935683 -0.009101 21 6 0 4.382141 0.401442 -0.313216 22 6 0 3.331985 1.320235 -0.249408 23 1 0 3.534853 2.359770 -0.484825 24 1 0 5.368364 0.741775 -0.595431 25 8 0 5.082762 -1.921107 -0.034212 26 6 0 6.417991 -1.568898 -0.396442 27 1 0 6.991300 -2.491653 -0.350997 28 1 0 6.457724 -1.164371 -1.410880 29 1 0 6.838321 -0.843393 0.304460 30 1 0 2.668028 -2.381027 0.581395 31 1 0 0.821505 -0.746681 0.667382 32 1 0 1.348117 2.913547 -0.188380 33 8 0 0.496907 2.174227 1.543667 34 1 0 1.290150 2.316743 2.075121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877724 0.1243503 0.1169403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.3385218434 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.77D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000206 0.000017 -0.000007 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 149. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1725 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2085 2030. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -935.972248691 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002183 0.000000546 -0.000008895 2 6 -0.000002058 0.000004324 -0.000001084 3 6 0.000001520 -0.000000692 0.000001663 4 6 -0.000002858 -0.000001602 -0.000000214 5 6 0.000000441 -0.000001555 0.000002683 6 6 -0.000002937 -0.000001581 0.000000313 7 6 0.000004309 -0.000000784 0.000001894 8 6 -0.000000509 -0.000001546 -0.000002282 9 1 0.000001834 0.000000145 0.000002013 10 1 0.000000190 -0.000000772 0.000001519 11 7 0.000000520 -0.000001891 -0.000004874 12 8 -0.000000540 -0.000004067 0.000004703 13 8 -0.000001497 -0.000002622 0.000006438 14 1 -0.000003348 -0.000001900 0.000000208 15 1 -0.000002760 0.000001644 -0.000000701 16 1 -0.000000973 0.000001604 -0.000002096 17 6 0.000009891 0.000000632 0.000003874 18 6 -0.000007514 -0.000000725 0.000001580 19 6 0.000000635 -0.000003843 -0.000004070 20 6 0.000004357 0.000003678 0.000003998 21 6 -0.000006466 -0.000001418 -0.000002074 22 6 -0.000000353 0.000003480 -0.000000557 23 1 0.000000013 0.000003786 -0.000003081 24 1 0.000000711 0.000003075 0.000000002 25 8 -0.000001832 0.000000350 -0.000000948 26 6 0.000000904 -0.000002559 0.000000753 27 1 -0.000001237 -0.000001227 -0.000000035 28 1 -0.000000196 0.000000723 -0.000001817 29 1 0.000000862 0.000001379 -0.000001340 30 1 -0.000000358 -0.000000887 0.000002151 31 1 0.000001890 0.000000648 0.000001458 32 1 0.000003437 0.000000671 -0.000000817 33 8 0.000005784 0.000001837 0.000004222 34 1 0.000000324 0.000001149 -0.000004590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009891 RMS 0.000002818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008907 RMS 0.000001582 Search for a local minimum. Step number 38 out of a maximum of 177 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 29 31 32 33 34 35 36 37 38 DE= 8.12D-08 DEPred=-9.68D-09 R=-8.39D+00 Trust test=-8.39D+00 RLast= 2.98D-03 DXMaxT set to 3.79D-01 ITU= -1 0 1 1 1 1 1 1 1 -1 1 1 -1 0 0 0 1 1 0 1 ITU= -1 1 -1 1 1 1 -1 -1 1 -1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00061 0.00271 0.00389 0.00912 0.01380 Eigenvalues --- 0.01469 0.01515 0.01623 0.01711 0.01835 Eigenvalues --- 0.01912 0.01935 0.01982 0.02082 0.02160 Eigenvalues --- 0.02177 0.02199 0.02213 0.02224 0.02233 Eigenvalues --- 0.02243 0.02324 0.02389 0.02444 0.02488 Eigenvalues --- 0.02736 0.06354 0.06698 0.08310 0.10127 Eigenvalues --- 0.10495 0.10685 0.14776 0.15530 0.15611 Eigenvalues --- 0.15761 0.15933 0.15998 0.16016 0.16035 Eigenvalues --- 0.16068 0.16079 0.16098 0.16347 0.16508 Eigenvalues --- 0.19420 0.20619 0.21715 0.22021 0.22255 Eigenvalues --- 0.22562 0.23146 0.23602 0.24091 0.24299 Eigenvalues --- 0.25015 0.25049 0.26554 0.28215 0.29626 Eigenvalues --- 0.30616 0.33215 0.34056 0.34162 0.34259 Eigenvalues --- 0.34904 0.34934 0.35304 0.35344 0.35534 Eigenvalues --- 0.35553 0.35748 0.35904 0.35937 0.36120 Eigenvalues --- 0.36489 0.36856 0.37905 0.38504 0.39389 Eigenvalues --- 0.42128 0.42653 0.42895 0.43458 0.44258 Eigenvalues --- 0.46542 0.47220 0.48197 0.48892 0.49084 Eigenvalues --- 0.51590 0.51996 0.52354 0.54762 0.68745 Eigenvalues --- 0.80109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.59783125D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31559 -0.31426 0.04801 -0.04934 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013251 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84154 0.00000 -0.00000 0.00001 0.00001 2.84155 R2 2.88022 -0.00000 0.00001 -0.00002 -0.00001 2.88022 R3 2.07373 -0.00000 -0.00000 -0.00000 -0.00000 2.07373 R4 2.73118 -0.00000 -0.00002 0.00000 -0.00001 2.73117 R5 2.58271 0.00000 -0.00000 0.00000 0.00000 2.58271 R6 2.05281 -0.00000 -0.00000 -0.00000 -0.00000 2.05281 R7 2.75524 0.00000 -0.00000 0.00001 0.00001 2.75524 R8 2.75281 0.00000 -0.00000 0.00000 -0.00000 2.75280 R9 2.56146 0.00000 0.00000 0.00000 0.00000 2.56146 R10 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R11 2.70329 0.00000 -0.00001 0.00001 0.00000 2.70330 R12 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R13 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 R14 2.57773 0.00000 0.00001 -0.00001 -0.00000 2.57773 R15 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04071 -0.00000 -0.00000 -0.00000 -0.00000 2.04071 R18 2.41960 -0.00000 -0.00001 0.00001 -0.00000 2.41959 R19 2.41939 0.00000 -0.00000 0.00001 0.00001 2.41940 R20 2.64942 -0.00001 -0.00001 -0.00001 -0.00002 2.64940 R21 2.62808 0.00000 0.00001 -0.00000 0.00001 2.62808 R22 2.61279 0.00000 0.00001 -0.00000 0.00001 2.61280 R23 2.04716 0.00000 0.00000 0.00000 0.00001 2.04716 R24 2.64861 -0.00000 -0.00001 0.00000 -0.00001 2.64861 R25 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R26 2.63171 0.00001 0.00000 0.00001 0.00002 2.63173 R27 2.57875 0.00000 -0.00000 0.00001 0.00001 2.57876 R28 2.63959 0.00000 -0.00001 0.00001 -0.00000 2.63958 R29 2.04240 -0.00000 0.00000 -0.00001 -0.00000 2.04239 R30 2.05034 0.00000 -0.00000 0.00000 0.00000 2.05034 R31 2.69781 0.00000 -0.00000 0.00001 0.00001 2.69782 R32 2.05470 0.00000 -0.00000 0.00000 0.00000 2.05470 R33 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R34 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R35 1.82433 0.00000 -0.00000 0.00001 0.00001 1.82434 A1 1.97897 -0.00000 -0.00000 -0.00003 -0.00003 1.97894 A2 1.86280 -0.00000 0.00000 -0.00001 -0.00001 1.86279 A3 1.93730 0.00000 0.00001 0.00000 0.00001 1.93731 A4 1.85717 -0.00000 -0.00001 0.00001 -0.00001 1.85716 A5 1.93754 0.00000 -0.00000 0.00001 0.00001 1.93755 A6 1.88425 0.00000 0.00000 0.00002 0.00003 1.88428 A7 2.28822 0.00000 -0.00000 0.00002 0.00002 2.28824 A8 1.96067 -0.00000 0.00001 -0.00002 -0.00001 1.96066 A9 2.03326 -0.00000 -0.00001 0.00000 -0.00001 2.03325 A10 2.08071 -0.00000 -0.00000 0.00000 0.00000 2.08071 A11 2.19965 -0.00000 0.00000 -0.00000 0.00000 2.19965 A12 2.00281 0.00000 -0.00000 0.00000 -0.00000 2.00281 A13 2.14562 -0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 A15 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A16 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A17 2.10558 -0.00000 -0.00002 0.00001 -0.00001 2.10557 A18 2.07043 0.00000 0.00001 -0.00000 0.00001 2.07045 A19 2.05880 0.00000 -0.00000 0.00001 0.00000 2.05880 A20 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11190 A21 2.11250 -0.00000 0.00000 -0.00001 -0.00001 2.11249 A22 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A23 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 A24 2.09835 -0.00000 -0.00000 -0.00000 -0.00000 2.09835 A25 2.13113 -0.00000 -0.00000 0.00000 0.00000 2.13113 A26 2.06587 0.00000 0.00000 0.00000 0.00001 2.06587 A27 2.08617 -0.00000 -0.00000 -0.00000 -0.00001 2.08616 A28 2.10137 0.00000 0.00001 -0.00001 0.00000 2.10137 A29 2.09862 0.00000 -0.00001 0.00001 0.00000 2.09862 A30 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08319 A31 2.12358 0.00000 0.00001 0.00000 0.00001 2.12359 A32 2.10182 -0.00000 -0.00001 -0.00001 -0.00002 2.10180 A33 2.05773 0.00000 0.00000 0.00000 0.00001 2.05773 A34 2.11384 -0.00000 -0.00000 -0.00000 -0.00000 2.11384 A35 2.08942 0.00000 -0.00000 0.00001 0.00000 2.08942 A36 2.07992 -0.00000 0.00000 -0.00001 -0.00000 2.07992 A37 2.09924 0.00000 -0.00000 0.00001 0.00000 2.09924 A38 2.11041 -0.00000 -0.00000 -0.00001 -0.00001 2.11040 A39 2.07352 0.00000 0.00001 0.00000 0.00001 2.07353 A40 2.08551 -0.00000 0.00000 -0.00001 -0.00000 2.08551 A41 2.02202 -0.00000 0.00001 -0.00002 -0.00001 2.02201 A42 2.17565 0.00000 -0.00002 0.00003 0.00001 2.17566 A43 2.08332 -0.00000 -0.00000 -0.00000 -0.00001 2.08331 A44 2.11601 0.00000 -0.00001 0.00001 0.00000 2.11602 A45 2.08385 0.00000 0.00001 -0.00001 0.00000 2.08385 A46 2.12669 0.00000 -0.00000 0.00000 -0.00000 2.12669 A47 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A48 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A49 2.06380 0.00001 -0.00002 0.00006 0.00004 2.06384 A50 1.84749 0.00000 -0.00000 0.00000 0.00000 1.84749 A51 1.93998 0.00000 0.00000 0.00000 0.00001 1.93998 A52 1.93990 -0.00000 -0.00000 -0.00000 -0.00001 1.93990 A53 1.91110 -0.00000 0.00000 -0.00001 -0.00001 1.91109 A54 1.91112 -0.00000 0.00000 -0.00001 -0.00000 1.91112 A55 1.91306 0.00000 -0.00000 0.00001 0.00001 1.91307 A56 1.87364 -0.00000 0.00000 -0.00002 -0.00001 1.87363 D1 1.64855 0.00000 0.00006 -0.00004 0.00002 1.64857 D2 -1.44159 0.00000 0.00006 0.00005 0.00010 -1.44149 D3 -2.59555 -0.00000 0.00005 -0.00005 -0.00001 -2.59556 D4 0.59749 -0.00000 0.00004 0.00003 0.00007 0.59756 D5 -0.54646 -0.00000 0.00005 -0.00003 0.00002 -0.54644 D6 2.64658 0.00000 0.00005 0.00005 0.00011 2.64669 D7 -1.00971 -0.00000 -0.00005 0.00001 -0.00004 -1.00975 D8 2.14438 -0.00000 -0.00001 -0.00001 -0.00003 2.14435 D9 -3.05209 0.00000 -0.00005 0.00004 -0.00001 -3.05210 D10 0.10200 0.00000 -0.00001 0.00001 0.00000 0.10201 D11 1.18518 -0.00000 -0.00004 -0.00000 -0.00004 1.18513 D12 -1.94391 -0.00000 -0.00001 -0.00003 -0.00003 -1.94395 D13 3.07535 0.00000 0.00021 0.00008 0.00028 3.07563 D14 0.85741 0.00000 0.00021 0.00010 0.00031 0.85772 D15 -1.17188 0.00000 0.00022 0.00008 0.00030 -1.17159 D16 -3.11037 0.00000 0.00003 0.00008 0.00010 -3.11027 D17 0.02726 0.00000 0.00003 0.00009 0.00011 0.02737 D18 -0.02196 0.00000 0.00003 -0.00001 0.00002 -0.02194 D19 3.11568 0.00000 0.00003 -0.00000 0.00003 3.11570 D20 3.12971 -0.00000 -0.00003 -0.00001 -0.00004 3.12966 D21 -0.00722 -0.00000 -0.00002 -0.00002 -0.00004 -0.00726 D22 -0.00836 -0.00000 -0.00003 -0.00002 -0.00005 -0.00841 D23 3.13790 -0.00000 -0.00002 -0.00003 -0.00005 3.13785 D24 -3.12969 -0.00000 0.00002 -0.00001 0.00001 -3.12967 D25 0.01876 0.00000 -0.00001 0.00005 0.00004 0.01881 D26 0.00810 -0.00000 0.00002 0.00000 0.00002 0.00812 D27 -3.12664 0.00000 -0.00000 0.00006 0.00005 -3.12658 D28 0.00411 0.00000 0.00001 0.00003 0.00004 0.00416 D29 -3.13587 0.00000 0.00000 0.00001 0.00001 -3.13586 D30 3.14097 0.00000 0.00000 0.00004 0.00004 3.14101 D31 0.00099 0.00000 -0.00001 0.00001 0.00001 0.00099 D32 0.00093 -0.00000 0.00002 -0.00002 -0.00000 0.00093 D33 -3.13961 -0.00000 0.00007 -0.00005 0.00002 -3.13960 D34 3.14094 0.00000 0.00003 0.00000 0.00003 3.14097 D35 0.00040 0.00000 0.00008 -0.00003 0.00005 0.00045 D36 -0.00112 -0.00000 -0.00003 0.00000 -0.00003 -0.00114 D37 3.13931 -0.00000 -0.00001 -0.00005 -0.00006 3.13925 D38 3.13942 -0.00000 -0.00008 0.00004 -0.00005 3.13938 D39 -0.00334 -0.00000 -0.00006 -0.00002 -0.00008 -0.00342 D40 3.14119 0.00000 0.00003 -0.00003 0.00000 3.14119 D41 0.00041 -0.00000 0.00004 -0.00005 -0.00001 0.00040 D42 0.00068 0.00000 0.00008 -0.00006 0.00002 0.00070 D43 -3.14010 -0.00000 0.00009 -0.00008 0.00001 -3.14009 D44 -0.00371 0.00000 0.00001 0.00001 0.00002 -0.00369 D45 3.13095 -0.00000 0.00003 -0.00005 -0.00001 3.13094 D46 3.13908 0.00000 -0.00001 0.00006 0.00005 3.13913 D47 -0.00945 0.00000 0.00002 0.00000 0.00002 -0.00943 D48 -3.12203 0.00000 0.00003 -0.00002 0.00002 -3.12202 D49 0.02374 -0.00000 0.00004 -0.00007 -0.00003 0.02371 D50 0.00736 0.00000 -0.00000 0.00001 0.00001 0.00737 D51 -3.13006 -0.00000 0.00001 -0.00005 -0.00004 -3.13009 D52 3.12973 0.00000 -0.00005 0.00007 0.00002 3.12975 D53 -0.01367 0.00000 -0.00005 0.00007 0.00002 -0.01365 D54 0.00018 0.00000 -0.00001 0.00005 0.00003 0.00021 D55 3.13997 0.00000 -0.00001 0.00004 0.00003 3.14000 D56 -0.00906 -0.00000 0.00002 -0.00005 -0.00003 -0.00909 D57 3.13944 -0.00000 0.00000 -0.00002 -0.00001 3.13943 D58 3.12838 0.00000 0.00001 0.00000 0.00001 3.12839 D59 -0.00631 0.00000 -0.00001 0.00004 0.00003 -0.00628 D60 0.00308 0.00000 -0.00002 0.00004 0.00002 0.00310 D61 -3.13646 0.00000 -0.00000 0.00003 0.00003 -3.13644 D62 3.13791 -0.00000 -0.00001 0.00001 0.00000 3.13791 D63 -0.00163 -0.00000 0.00001 -0.00000 0.00001 -0.00163 D64 0.00429 0.00000 0.00001 0.00001 0.00002 0.00431 D65 -3.13974 -0.00000 0.00002 -0.00002 -0.00001 -3.13975 D66 -3.13955 0.00000 -0.00001 0.00002 0.00001 -3.13954 D67 -0.00040 -0.00000 -0.00000 -0.00001 -0.00001 -0.00041 D68 3.13947 -0.00000 0.00004 -0.00003 0.00001 3.13947 D69 0.00005 -0.00000 0.00005 -0.00004 0.00001 0.00006 D70 -0.00596 -0.00000 0.00001 -0.00005 -0.00005 -0.00600 D71 3.13742 -0.00000 0.00001 -0.00005 -0.00004 3.13738 D72 3.13803 -0.00000 -0.00000 -0.00002 -0.00002 3.13801 D73 -0.00177 -0.00000 -0.00000 -0.00002 -0.00002 -0.00179 D74 3.14152 0.00000 -0.00002 0.00002 -0.00000 3.14151 D75 -1.06804 -0.00000 -0.00002 0.00002 -0.00001 -1.06804 D76 1.06790 0.00000 -0.00003 0.00003 0.00000 1.06790 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.891946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,33) 1.4453 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.458 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4567 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3555 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4305 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4283 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3641 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3584 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2804 -DE/DX = 0.0 ! ! R19 R(11,13) 1.2803 -DE/DX = 0.0 ! ! R20 R(17,18) 1.402 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3907 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3826 -DE/DX = 0.0 ! ! R23 R(18,31) 1.0833 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4016 -DE/DX = 0.0 ! ! R25 R(19,30) 1.0835 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3926 -DE/DX = 0.0 ! ! R27 R(20,25) 1.3646 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3968 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0808 -DE/DX = 0.0 ! ! R30 R(22,23) 1.085 -DE/DX = 0.0 ! ! R31 R(25,26) 1.4276 -DE/DX = 0.0 ! ! R32 R(26,27) 1.0873 -DE/DX = 0.0 ! ! R33 R(26,28) 1.0928 -DE/DX = 0.0 ! ! R34 R(26,29) 1.0928 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.3868 -DE/DX = 0.0 ! ! A2 A(2,1,32) 106.7304 -DE/DX = 0.0 ! ! A3 A(2,1,33) 110.9992 -DE/DX = 0.0 ! ! A4 A(17,1,32) 106.4078 -DE/DX = 0.0 ! ! A5 A(17,1,33) 111.0128 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.9597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 131.1055 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.3384 -DE/DX = 0.0 ! ! A9 A(3,2,16) 116.4971 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2159 -DE/DX = 0.0 ! ! A11 A(2,3,8) 126.0309 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.7528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9351 -DE/DX = 0.0 ! ! A14 A(3,4,15) 117.7528 -DE/DX = 0.0 ! ! A15 A(5,4,15) 119.3117 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7317 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.641 -DE/DX = 0.0 ! ! A18 A(6,5,14) 118.6272 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.9603 -DE/DX = 0.0 ! ! A20 A(5,6,11) 121.0026 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.0371 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.5135 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.2597 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.2268 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.1048 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.3655 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5286 -DE/DX = 0.0 ! ! A28 A(6,11,12) 120.3999 -DE/DX = 0.0 ! ! A29 A(6,11,13) 120.2419 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.3582 -DE/DX = 0.0 ! ! A31 A(1,17,18) 121.6719 -DE/DX = 0.0 ! ! A32 A(1,17,22) 120.4253 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8991 -DE/DX = 0.0 ! ! A34 A(17,18,19) 121.114 -DE/DX = 0.0 ! ! A35 A(17,18,31) 119.7147 -DE/DX = 0.0 ! ! A36 A(19,18,31) 119.1708 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.2775 -DE/DX = 0.0 ! ! A38 A(18,19,30) 120.9175 -DE/DX = 0.0 ! ! A39 A(20,19,30) 118.8039 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4912 -DE/DX = 0.0 ! ! A41 A(19,20,25) 115.8533 -DE/DX = 0.0 ! ! A42 A(21,20,25) 124.6554 -DE/DX = 0.0 ! ! A43 A(20,21,22) 119.3654 -DE/DX = 0.0 ! ! A44 A(20,21,24) 121.2387 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.3957 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.8504 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.4814 -DE/DX = 0.0 ! ! A48 A(21,22,23) 118.6681 -DE/DX = 0.0 ! ! A49 A(20,25,26) 118.2473 -DE/DX = 0.0 ! ! A50 A(25,26,27) 105.8532 -DE/DX = 0.0 ! ! A51 A(25,26,28) 111.1526 -DE/DX = 0.0 ! ! A52 A(25,26,29) 111.1483 -DE/DX = 0.0 ! ! A53 A(27,26,28) 109.4978 -DE/DX = 0.0 ! ! A54 A(27,26,29) 109.4993 -DE/DX = 0.0 ! ! A55 A(28,26,29) 109.6103 -DE/DX = 0.0 ! ! A56 A(1,33,34) 107.3519 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 94.4552 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -82.5969 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -148.7142 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 34.2337 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -31.31 -DE/DX = 0.0 ! ! D6 D(33,1,2,16) 151.6379 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -57.8524 -DE/DX = 0.0 ! ! D8 D(2,1,17,22) 122.864 -DE/DX = 0.0 ! ! D9 D(32,1,17,18) -174.872 -DE/DX = 0.0 ! ! D10 D(32,1,17,22) 5.8444 -DE/DX = 0.0 ! ! D11 D(33,1,17,18) 67.9055 -DE/DX = 0.0 ! ! D12 D(33,1,17,22) -111.3781 -DE/DX = 0.0 ! ! D13 D(2,1,33,34) 176.2045 -DE/DX = 0.0 ! ! D14 D(17,1,33,34) 49.1262 -DE/DX = 0.0 ! ! D15 D(32,1,33,34) -67.1439 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.2112 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 1.562 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) -1.2579 -DE/DX = 0.0 ! ! D19 D(16,2,3,8) 178.5152 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 179.3189 -DE/DX = 0.0 ! ! D21 D(2,3,4,15) -0.4136 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.479 -DE/DX = 0.0 ! ! D23 D(8,3,4,15) 179.7884 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.3178 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.075 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.4641 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.143 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.2357 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -179.672 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) 179.9643 -DE/DX = 0.0 ! ! D31 D(15,4,5,14) 0.0566 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0531 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.8866 -DE/DX = 0.0 ! ! D34 D(14,5,6,7) 179.9626 -DE/DX = 0.0 ! ! D35 D(14,5,6,11) 0.0229 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.064 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8691 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.8757 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1912 -DE/DX = 0.0 ! ! D40 D(5,6,11,12) 179.9768 -DE/DX = 0.0 ! ! D41 D(5,6,11,13) 0.0233 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 0.0389 -DE/DX = 0.0 ! ! D43 D(7,6,11,13) -179.9146 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) -0.2124 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 179.3903 -DE/DX = 0.0 ! ! D46 D(10,7,8,3) 179.8558 -DE/DX = 0.0 ! ! D47 D(10,7,8,9) -0.5415 -DE/DX = 0.0 ! ! D48 D(1,17,18,19) -178.8793 -DE/DX = 0.0 ! ! D49 D(1,17,18,31) 1.36 -DE/DX = 0.0 ! ! D50 D(22,17,18,19) 0.4217 -DE/DX = 0.0 ! ! D51 D(22,17,18,31) -179.339 -DE/DX = 0.0 ! ! D52 D(1,17,22,21) 179.3202 -DE/DX = 0.0 ! ! D53 D(1,17,22,23) -0.783 -DE/DX = 0.0 ! ! D54 D(18,17,22,21) 0.0101 -DE/DX = 0.0 ! ! D55 D(18,17,22,23) 179.9068 -DE/DX = 0.0 ! ! D56 D(17,18,19,20) -0.5191 -DE/DX = 0.0 ! ! D57 D(17,18,19,30) 179.8766 -DE/DX = 0.0 ! ! D58 D(31,18,19,20) 179.243 -DE/DX = 0.0 ! ! D59 D(31,18,19,30) -0.3614 -DE/DX = 0.0 ! ! D60 D(18,19,20,21) 0.1762 -DE/DX = 0.0 ! ! D61 D(18,19,20,25) -179.7061 -DE/DX = 0.0 ! ! D62 D(30,19,20,21) 179.7888 -DE/DX = 0.0 ! ! D63 D(30,19,20,25) -0.0934 -DE/DX = 0.0 ! ! D64 D(19,20,21,22) 0.2459 -DE/DX = 0.0 ! ! D65 D(19,20,21,24) -179.894 -DE/DX = 0.0 ! ! D66 D(25,20,21,22) -179.8829 -DE/DX = 0.0 ! ! D67 D(25,20,21,24) -0.0227 -DE/DX = 0.0 ! ! D68 D(19,20,25,26) 179.8782 -DE/DX = 0.0 ! ! D69 D(21,20,25,26) 0.0027 -DE/DX = 0.0 ! ! D70 D(20,21,22,17) -0.3413 -DE/DX = 0.0 ! ! D71 D(20,21,22,23) 179.7612 -DE/DX = 0.0 ! ! D72 D(24,21,22,17) 179.7959 -DE/DX = 0.0 ! ! D73 D(24,21,22,23) -0.1016 -DE/DX = 0.0 ! ! D74 D(20,25,26,27) 179.9957 -DE/DX = 0.0 ! ! D75 D(20,25,26,28) -61.1941 -DE/DX = 0.0 ! ! D76 D(20,25,26,29) 61.1859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346361 -0.533560 0.294266 2 6 0 0.519362 -0.669221 1.781787 3 6 0 1.384220 -0.057447 2.645297 4 6 0 1.352847 -0.417115 4.057900 5 6 0 2.184576 0.131725 4.976755 6 6 0 3.150060 1.115335 4.593683 7 6 0 3.206865 1.498066 3.218779 8 6 0 2.375546 0.950625 2.294441 9 1 0 2.439520 1.270846 1.265097 10 1 0 3.933454 2.242806 2.924237 11 7 0 3.991320 1.669588 5.513355 12 8 0 4.851504 2.548779 5.157665 13 8 0 3.928294 1.314070 6.741674 14 1 0 2.132647 -0.166407 6.014661 15 1 0 0.629542 -1.161717 4.373760 16 1 0 -0.140843 -1.419517 2.207504 17 6 0 1.121552 -1.576251 -0.502544 18 6 0 2.512009 -1.710093 -0.382755 19 6 0 3.206676 -2.644639 -1.128224 20 6 0 2.525282 -3.488509 -2.015935 21 6 0 1.143130 -3.376118 -2.144309 22 6 0 0.460579 -2.419744 -1.388960 23 1 0 -0.615638 -2.339310 -1.500756 24 1 0 0.589211 -4.013407 -2.818953 25 8 0 3.298226 -4.380509 -2.700825 26 6 0 2.656033 -5.267011 -3.617233 27 1 0 3.447745 -5.878574 -4.043152 28 1 0 1.934748 -5.908827 -3.105250 29 1 0 2.153513 -4.713741 -4.414518 30 1 0 4.281531 -2.744003 -1.034573 31 1 0 3.055115 -1.075420 0.307015 32 1 0 -0.716081 -0.708530 0.082541 33 8 0 0.674069 0.803635 -0.145442 34 1 0 0.604028 0.815401 -1.108221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503679 0.000000 3 C 2.613653 1.366710 0.000000 4 C 3.897629 2.436995 1.458009 0.000000 5 C 5.074183 3.690837 2.472256 1.355468 0.000000 6 C 5.391156 4.244052 2.879204 2.421868 1.430521 7 C 4.567577 3.739619 2.463846 2.794535 2.449987 8 C 3.212646 2.516374 1.456722 2.454876 2.811027 9 H 2.929114 2.778099 2.187001 3.439450 3.890886 10 H 5.243300 4.630456 3.444934 3.875553 3.424627 11 N 6.736354 5.607952 4.243274 3.665272 2.432546 12 O 7.310935 6.365496 5.012631 4.716631 3.603801 13 O 7.603489 6.336778 5.013350 4.102752 2.748351 14 H 6.004043 4.557711 3.453205 2.121286 1.081124 15 H 4.137275 2.640648 2.185528 1.085066 2.110622 16 H 2.163970 1.086301 2.091104 2.580675 3.934803 17 C 1.524149 2.530514 3.504948 4.711129 5.836944 18 C 2.555898 3.120784 3.629359 4.768109 5.676605 19 C 3.829038 4.426296 4.924873 5.940911 6.784073 20 C 4.337793 5.137586 5.899262 6.906485 7.881617 21 C 3.829050 4.809428 5.831983 6.875105 8.006192 22 C 2.530610 3.622350 4.765374 5.871537 7.071385 23 H 2.721815 3.853895 5.137712 6.202291 7.476988 24 H 4.675515 5.688169 6.792620 7.797920 8.972200 25 O 5.699394 6.448996 7.136758 8.073002 8.974726 26 C 6.560485 7.406378 8.244777 9.172101 10.159982 27 H 7.549897 8.345219 9.103790 9.992155 10.912287 28 H 6.555393 7.303418 8.222562 9.044790 10.093042 29 H 6.550753 7.577782 8.491989 9.533306 10.567664 30 H 4.705043 5.137170 5.399393 6.318614 6.985921 31 H 2.762448 2.961417 3.048889 4.171357 4.901174 32 H 1.097372 2.101262 3.376817 4.490976 5.750927 33 O 1.445277 2.430525 3.005662 4.429340 5.382378 34 H 1.962921 3.250141 3.931853 5.363640 6.323961 6 7 8 9 10 6 C 0.000000 7 C 1.428311 0.000000 8 C 2.431772 1.358375 0.000000 9 H 3.407130 2.111236 1.079899 0.000000 10 H 2.161469 1.081354 2.119776 2.435013 0.000000 11 N 1.364078 2.431022 3.672743 4.540349 2.652445 12 O 2.295157 2.751021 4.108833 4.754247 2.434057 13 O 2.293253 3.600709 4.724511 5.675492 3.928792 14 H 2.167295 3.426568 3.891888 4.971742 4.312532 15 H 3.403872 3.879564 3.440071 4.342484 4.960618 16 H 4.790550 4.554351 3.457940 3.845056 5.525054 17 C 6.109911 5.258155 3.972497 3.601049 5.851053 18 C 5.758045 4.873002 3.776959 3.406856 5.346224 19 C 6.846958 6.004868 5.033025 4.652691 6.390444 20 C 8.079157 7.261729 6.189320 5.781348 7.696507 21 C 8.342749 7.535209 6.319973 5.907533 8.065257 22 C 7.451316 6.642483 5.347330 4.957891 7.239054 23 H 7.953442 7.184079 5.845885 5.478792 7.827553 24 H 9.370652 8.583860 7.347068 6.930111 9.127343 25 O 9.134337 8.343123 7.363764 6.957279 8.712815 26 C 10.411414 9.633314 8.584029 8.162572 10.040915 27 H 11.117477 10.354152 9.378307 8.961485 10.711546 28 H 10.492350 9.822102 8.740884 8.420358 10.334344 29 H 10.775849 9.897642 8.783193 8.255611 10.267379 30 H 6.917513 6.102545 5.325917 4.980010 6.376645 31 H 4.814971 3.888988 2.918310 2.608034 4.316475 32 H 6.214816 5.485851 4.147705 3.908221 6.197080 33 O 5.356024 4.267935 2.978197 2.307536 4.702949 34 H 6.251716 5.095461 3.838577 3.034650 5.420635 11 12 13 14 15 11 N 0.000000 12 O 1.280395 0.000000 13 O 1.280286 2.210409 0.000000 14 H 2.660234 3.936859 2.438178 0.000000 15 H 4.540540 5.675143 4.755870 2.437728 0.000000 16 H 6.127478 7.026689 6.677505 4.607981 2.313573 17 C 7.413641 7.935136 8.289177 6.744177 4.918562 18 C 6.955193 7.369361 7.868222 6.591950 5.144787 19 C 7.958567 8.318020 8.838971 7.636490 6.253999 20 C 9.243670 9.660264 10.086076 8.699482 7.059461 21 C 9.602663 10.108178 10.426682 8.823274 6.903084 22 C 8.765313 9.317980 9.595501 7.917509 5.900858 23 H 9.300165 9.905434 10.096146 8.291928 6.119407 24 H 10.644160 11.173892 11.442774 9.757784 7.737499 25 O 10.225302 10.591675 11.044728 9.750740 8.217801 26 C 11.544133 11.954308 12.338404 10.911620 9.209564 27 H 12.190038 12.555709 12.972182 11.641216 10.051637 28 H 11.659426 12.178437 12.373617 10.779023 8.954006 29 H 11.945170 12.314627 12.804100 11.377454 9.600688 30 H 7.901858 8.165918 8.778539 7.807266 6.714963 31 H 5.959658 6.315903 6.919317 5.852732 4.735955 32 H 7.570258 8.207615 8.366910 6.602968 4.520027 33 O 6.616344 6.972764 7.634323 6.404319 4.928263 34 H 7.486565 7.765757 8.539337 7.350923 5.827673 16 17 18 19 20 16 H 0.000000 17 C 2.993754 0.000000 18 C 3.719072 1.402011 0.000000 19 C 4.881996 2.425010 1.382629 0.000000 20 C 5.406143 2.813813 2.414584 1.401587 0.000000 21 C 4.941168 2.436263 2.784339 2.413651 1.392643 22 C 3.781100 1.390719 2.392576 2.767600 2.407977 23 H 3.850018 2.143948 3.380535 3.852543 3.383998 24 H 5.703202 3.404243 3.864903 3.403412 2.160724 25 O 6.684786 4.175430 3.622528 2.344078 1.364618 26 C 7.520191 5.067310 4.809808 3.657213 2.396731 27 H 8.475367 6.037968 5.625863 4.360418 3.266949 28 H 7.258604 5.119237 5.037319 4.022605 2.719058 29 H 7.743846 5.119798 5.040391 4.023688 2.718935 30 H 5.641163 3.410597 2.150592 1.083493 2.145175 31 H 3.734221 2.155199 1.083308 2.131978 3.391139 32 H 2.313410 2.114748 3.411773 4.538997 4.757974 33 O 3.338090 2.447778 3.123006 4.389823 5.034702 34 H 4.067398 2.520848 3.247278 4.329671 4.799875 21 22 23 24 25 21 C 0.000000 22 C 1.396810 0.000000 23 H 2.140653 1.084993 0.000000 24 H 1.080791 2.145038 2.447836 0.000000 25 O 2.441915 3.690234 4.574384 2.736326 0.000000 26 C 2.834406 4.229911 4.873883 2.545688 1.427620 27 H 3.896042 5.285016 5.958292 3.626118 2.017026 28 H 2.822177 4.158428 4.671222 2.342019 2.087675 29 H 2.822049 4.157217 4.668632 2.341653 2.087620 30 H 3.388310 3.851027 4.935926 4.292858 2.534056 31 H 3.867543 3.378633 4.282509 4.948144 4.475469 32 H 3.941009 2.545211 2.275162 4.587447 6.111073 33 O 4.656803 3.461515 3.657639 5.509877 6.347561 34 H 4.351199 3.250470 3.404977 5.122910 6.065688 26 27 28 29 30 26 C 0.000000 27 H 1.087302 0.000000 28 H 1.092843 1.780375 0.000000 29 H 1.092840 1.780389 1.786133 0.000000 30 H 3.959538 4.424057 4.450978 4.453354 0.000000 31 H 5.755729 6.492180 6.021678 6.028528 2.467413 32 H 6.770467 7.815890 6.650714 6.670819 5.510646 33 O 7.268717 8.218109 7.443582 7.131283 5.137126 34 H 6.892140 7.842821 7.139620 6.626002 5.118477 31 32 33 34 31 H 0.000000 32 H 3.795645 0.000000 33 O 3.066748 2.066673 0.000000 34 H 3.403810 2.341574 0.965395 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923905 1.970157 0.178070 2 6 0 -0.246017 1.647809 -0.709864 3 6 0 -1.418000 0.994439 -0.450133 4 6 0 -2.372909 0.788411 -1.532487 5 6 0 -3.550653 0.139298 -1.362588 6 6 0 -3.920643 -0.380821 -0.082364 7 6 0 -3.013098 -0.193135 1.004470 8 6 0 -1.831692 0.456511 0.838871 9 1 0 -1.173992 0.589038 1.685069 10 1 0 -3.288906 -0.582478 1.974865 11 7 0 -5.103432 -1.036947 0.094329 12 8 0 -5.422843 -1.498229 1.245244 13 8 0 -5.904919 -1.198025 -0.890965 14 1 0 -4.229345 0.002764 -2.192988 15 1 0 -2.115138 1.173126 -2.513771 16 1 0 -0.084321 1.963384 -1.736663 17 6 0 2.042444 0.937503 0.103719 18 6 0 1.817121 -0.414341 0.399324 19 6 0 2.845339 -1.337400 0.350394 20 6 0 4.139105 -0.935683 -0.009101 21 6 0 4.382141 0.401442 -0.313216 22 6 0 3.331985 1.320235 -0.249408 23 1 0 3.534853 2.359770 -0.484825 24 1 0 5.368364 0.741775 -0.595431 25 8 0 5.082762 -1.921107 -0.034212 26 6 0 6.417991 -1.568898 -0.396442 27 1 0 6.991300 -2.491653 -0.350997 28 1 0 6.457724 -1.164371 -1.410880 29 1 0 6.838321 -0.843393 0.304460 30 1 0 2.668028 -2.381027 0.581395 31 1 0 0.821505 -0.746681 0.667382 32 1 0 1.348117 2.913547 -0.188380 33 8 0 0.496907 2.174227 1.543667 34 1 0 1.290150 2.316743 2.075121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877724 0.1243503 0.1169403 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16132 -19.12679 -19.09807 -19.09796 -14.48525 Alpha occ. eigenvalues -- -10.23913 -10.23035 -10.22142 -10.18980 -10.17917 Alpha occ. eigenvalues -- -10.17802 -10.17795 -10.17727 -10.17576 -10.17466 Alpha occ. eigenvalues -- -10.16891 -10.16821 -10.16326 -10.15919 -10.15562 Alpha occ. eigenvalues -- -1.14745 -1.07320 -1.02476 -0.97295 -0.86414 Alpha occ. eigenvalues -- -0.85772 -0.80279 -0.77708 -0.75761 -0.74562 Alpha occ. eigenvalues -- -0.73833 -0.70809 -0.67127 -0.62095 -0.60725 Alpha occ. eigenvalues -- -0.59856 -0.58216 -0.55400 -0.54183 -0.52486 Alpha occ. eigenvalues -- -0.51620 -0.49446 -0.48190 -0.47926 -0.47871 Alpha occ. eigenvalues -- -0.47333 -0.45712 -0.45070 -0.44211 -0.43115 Alpha occ. eigenvalues -- -0.42472 -0.41960 -0.41597 -0.40316 -0.39431 Alpha occ. eigenvalues -- -0.38388 -0.37486 -0.36934 -0.36230 -0.34373 Alpha occ. eigenvalues -- -0.33561 -0.32954 -0.31716 -0.29081 -0.28271 Alpha occ. eigenvalues -- -0.27391 -0.27161 -0.26359 -0.25806 -0.24775 Alpha occ. eigenvalues -- -0.23097 -0.16281 Alpha virt. eigenvalues -- -0.05947 -0.02068 -0.01139 -0.00183 0.00042 Alpha virt. eigenvalues -- 0.01125 0.01417 0.02111 0.02550 0.02827 Alpha virt. eigenvalues -- 0.03717 0.04019 0.04328 0.04635 0.04848 Alpha virt. eigenvalues -- 0.05229 0.05831 0.06649 0.06893 0.07197 Alpha virt. eigenvalues -- 0.07756 0.07865 0.09234 0.09485 0.09822 Alpha virt. eigenvalues -- 0.10113 0.10689 0.11498 0.11731 0.11882 Alpha virt. eigenvalues -- 0.12285 0.12933 0.13099 0.13340 0.13434 Alpha virt. eigenvalues -- 0.13719 0.14329 0.14708 0.14902 0.15110 Alpha virt. eigenvalues -- 0.15706 0.16142 0.16530 0.16781 0.17010 Alpha virt. eigenvalues -- 0.17219 0.17601 0.17843 0.18248 0.18689 Alpha virt. eigenvalues -- 0.19006 0.19420 0.19859 0.20064 0.20207 Alpha virt. eigenvalues -- 0.20416 0.20768 0.21070 0.21507 0.21712 Alpha virt. eigenvalues -- 0.22139 0.22371 0.22588 0.22740 0.22992 Alpha virt. eigenvalues -- 0.23282 0.23346 0.23499 0.23640 0.24268 Alpha virt. eigenvalues -- 0.24387 0.25071 0.25336 0.25490 0.25963 Alpha virt. eigenvalues -- 0.26274 0.26567 0.26930 0.27178 0.27763 Alpha virt. eigenvalues -- 0.27999 0.28284 0.28504 0.28811 0.29272 Alpha virt. eigenvalues -- 0.29541 0.29850 0.30210 0.30845 0.31241 Alpha virt. eigenvalues -- 0.31750 0.31979 0.32314 0.32973 0.33685 Alpha virt. eigenvalues -- 0.34184 0.34558 0.35032 0.35501 0.36137 Alpha virt. eigenvalues -- 0.36389 0.36865 0.37559 0.37999 0.39357 Alpha virt. eigenvalues -- 0.39731 0.40292 0.41305 0.41755 0.42213 Alpha virt. eigenvalues -- 0.43234 0.43340 0.44190 0.44970 0.45425 Alpha virt. eigenvalues -- 0.46397 0.47972 0.48886 0.49452 0.50309 Alpha virt. eigenvalues -- 0.50970 0.51402 0.52306 0.52941 0.53212 Alpha virt. eigenvalues -- 0.53570 0.53833 0.54283 0.54619 0.54860 Alpha virt. eigenvalues -- 0.55543 0.56042 0.56229 0.57132 0.57583 Alpha virt. eigenvalues -- 0.58476 0.59560 0.59711 0.60162 0.60508 Alpha virt. eigenvalues -- 0.60685 0.61501 0.62153 0.62681 0.63384 Alpha virt. eigenvalues -- 0.64250 0.64362 0.65062 0.65254 0.65835 Alpha virt. eigenvalues -- 0.66137 0.66352 0.66833 0.67457 0.68165 Alpha virt. eigenvalues -- 0.68418 0.68832 0.69404 0.70227 0.70838 Alpha virt. eigenvalues -- 0.71272 0.72096 0.72149 0.72656 0.73324 Alpha virt. eigenvalues -- 0.73583 0.73934 0.74594 0.74941 0.76221 Alpha virt. eigenvalues -- 0.76552 0.76919 0.77675 0.77854 0.78512 Alpha virt. eigenvalues -- 0.79028 0.79996 0.80498 0.81485 0.82394 Alpha virt. eigenvalues -- 0.82859 0.83731 0.84054 0.84301 0.84610 Alpha virt. eigenvalues -- 0.84805 0.85262 0.85914 0.86592 0.87228 Alpha virt. eigenvalues -- 0.87607 0.87944 0.89276 0.89770 0.90164 Alpha virt. eigenvalues -- 0.90845 0.91068 0.92506 0.93410 0.94298 Alpha virt. eigenvalues -- 0.95010 0.96120 0.97497 0.98864 0.99964 Alpha virt. eigenvalues -- 1.01853 1.03571 1.03866 1.04297 1.05380 Alpha virt. eigenvalues -- 1.06396 1.07570 1.08108 1.08503 1.09094 Alpha virt. eigenvalues -- 1.09530 1.10609 1.11563 1.12036 1.12746 Alpha virt. eigenvalues -- 1.13933 1.14745 1.15965 1.16547 1.17190 Alpha virt. eigenvalues -- 1.17369 1.17828 1.18427 1.19267 1.19877 Alpha virt. eigenvalues -- 1.20207 1.20654 1.20933 1.21936 1.22685 Alpha virt. eigenvalues -- 1.23651 1.24675 1.25489 1.25798 1.27438 Alpha virt. eigenvalues -- 1.28471 1.29222 1.30188 1.31317 1.32128 Alpha virt. eigenvalues -- 1.32621 1.33120 1.33791 1.34809 1.35616 Alpha virt. eigenvalues -- 1.36055 1.36334 1.37326 1.38207 1.38990 Alpha virt. eigenvalues -- 1.39324 1.39524 1.40031 1.41583 1.42266 Alpha virt. eigenvalues -- 1.43262 1.43757 1.44331 1.47903 1.49562 Alpha virt. eigenvalues -- 1.51565 1.52511 1.53680 1.54577 1.54664 Alpha virt. eigenvalues -- 1.55827 1.56262 1.57722 1.58959 1.60400 Alpha virt. eigenvalues -- 1.60748 1.61823 1.64770 1.65122 1.65456 Alpha virt. eigenvalues -- 1.66474 1.66805 1.68847 1.69483 1.70892 Alpha virt. eigenvalues -- 1.71545 1.72254 1.73172 1.75515 1.76983 Alpha virt. eigenvalues -- 1.77675 1.78568 1.78608 1.79523 1.79693 Alpha virt. eigenvalues -- 1.81701 1.83497 1.84120 1.84812 1.85849 Alpha virt. eigenvalues -- 1.86293 1.87909 1.88967 1.89610 1.91587 Alpha virt. eigenvalues -- 1.92843 1.93538 1.94233 1.96703 1.97650 Alpha virt. eigenvalues -- 1.99244 1.99526 2.03094 2.04161 2.07768 Alpha virt. eigenvalues -- 2.09087 2.09880 2.15257 2.17053 2.17883 Alpha virt. eigenvalues -- 2.19268 2.20533 2.21807 2.23727 2.24678 Alpha virt. eigenvalues -- 2.26483 2.27512 2.28097 2.32372 2.33254 Alpha virt. eigenvalues -- 2.34612 2.36087 2.37129 2.38567 2.39566 Alpha virt. eigenvalues -- 2.39681 2.40610 2.47676 2.49294 2.50436 Alpha virt. eigenvalues -- 2.54688 2.55656 2.57721 2.59092 2.61520 Alpha virt. eigenvalues -- 2.62692 2.63580 2.63841 2.65208 2.67671 Alpha virt. eigenvalues -- 2.67835 2.69022 2.70124 2.71387 2.73240 Alpha virt. eigenvalues -- 2.75344 2.77282 2.78196 2.80105 2.80682 Alpha virt. eigenvalues -- 2.81381 2.81931 2.84697 2.85169 2.86117 Alpha virt. eigenvalues -- 2.86514 2.87463 2.87808 2.88881 2.89924 Alpha virt. eigenvalues -- 2.91786 2.92756 2.95567 2.95803 2.97565 Alpha virt. eigenvalues -- 3.00202 3.02442 3.05273 3.05797 3.07276 Alpha virt. eigenvalues -- 3.09245 3.11353 3.12261 3.12697 3.13332 Alpha virt. eigenvalues -- 3.14675 3.15622 3.16001 3.16887 3.18751 Alpha virt. eigenvalues -- 3.19142 3.20143 3.21492 3.22732 3.23795 Alpha virt. eigenvalues -- 3.27284 3.27621 3.28826 3.29796 3.32126 Alpha virt. eigenvalues -- 3.32250 3.33597 3.33928 3.35167 3.36800 Alpha virt. eigenvalues -- 3.37769 3.39096 3.39316 3.39749 3.41395 Alpha virt. eigenvalues -- 3.42161 3.42565 3.43237 3.46043 3.46785 Alpha virt. eigenvalues -- 3.48560 3.50099 3.50690 3.51783 3.53158 Alpha virt. eigenvalues -- 3.53879 3.54685 3.55204 3.56325 3.57829 Alpha virt. eigenvalues -- 3.58849 3.59313 3.60633 3.60752 3.61381 Alpha virt. eigenvalues -- 3.62053 3.63023 3.63524 3.64616 3.65625 Alpha virt. eigenvalues -- 3.67042 3.67573 3.68189 3.70499 3.71946 Alpha virt. eigenvalues -- 3.72363 3.73193 3.73767 3.74594 3.75704 Alpha virt. eigenvalues -- 3.77074 3.77620 3.79097 3.79718 3.81594 Alpha virt. eigenvalues -- 3.82683 3.83615 3.84889 3.87215 3.87496 Alpha virt. eigenvalues -- 3.87805 3.89956 3.92578 3.94726 3.95400 Alpha virt. eigenvalues -- 3.95687 3.96600 3.97274 3.98708 4.02232 Alpha virt. eigenvalues -- 4.02396 4.06634 4.07734 4.08648 4.11473 Alpha virt. eigenvalues -- 4.13967 4.14112 4.17540 4.17641 4.18404 Alpha virt. eigenvalues -- 4.21725 4.26007 4.33353 4.37520 4.41724 Alpha virt. eigenvalues -- 4.48180 4.49752 4.55951 4.59128 4.66918 Alpha virt. eigenvalues -- 4.71055 4.73698 4.78942 4.82956 4.87929 Alpha virt. eigenvalues -- 4.92364 4.93016 5.03674 5.04606 5.04794 Alpha virt. eigenvalues -- 5.05767 5.10254 5.11540 5.14885 5.25667 Alpha virt. eigenvalues -- 5.26081 5.27319 5.49402 5.49980 5.53580 Alpha virt. eigenvalues -- 5.62970 5.80776 5.88982 6.04229 6.24973 Alpha virt. eigenvalues -- 6.78171 6.79581 6.85966 6.89279 6.93840 Alpha virt. eigenvalues -- 6.96264 6.97973 7.00255 7.03132 7.04271 Alpha virt. eigenvalues -- 7.06627 7.08301 7.08529 7.19506 7.19902 Alpha virt. eigenvalues -- 7.32527 7.35233 7.38452 7.44290 7.51547 Alpha virt. eigenvalues -- 23.70281 23.75591 23.94341 23.95760 23.99586 Alpha virt. eigenvalues -- 24.02572 24.05969 24.06985 24.11499 24.12670 Alpha virt. eigenvalues -- 24.14386 24.15894 24.17094 24.20293 24.30505 Alpha virt. eigenvalues -- 35.60199 49.99542 50.00643 50.04531 50.09906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.648235 0.054986 -2.214591 -0.047506 -0.385570 0.052383 2 C 0.054986 10.124039 -3.594236 2.578193 -0.878581 -0.444788 3 C -2.214591 -3.594236 14.095348 -3.701579 0.552887 -2.004911 4 C -0.047506 2.578193 -3.701579 13.595814 -1.506921 -0.642369 5 C -0.385570 -0.878581 0.552887 -1.506921 8.711720 0.493785 6 C 0.052383 -0.444788 -2.004911 -0.642369 0.493785 9.580578 7 C 0.799749 -1.411734 -0.299880 -1.325235 -0.795159 1.040028 8 C -0.195390 -0.463149 0.919119 -2.625875 -0.470498 -1.791148 9 H 0.016313 0.025357 -0.154880 0.025686 -0.009490 0.041338 10 H -0.002406 -0.009383 0.045323 -0.012274 0.006555 -0.131636 11 N -0.000477 -0.014821 0.016123 -0.046603 0.018468 0.184855 12 O 0.000370 0.013371 0.028258 0.053387 0.016420 -0.444981 13 O 0.000707 0.009965 0.033872 0.130863 0.112620 -0.437383 14 H 0.000686 0.002003 0.021984 -0.003974 0.443453 -0.111687 15 H -0.012062 0.008654 -0.146637 0.459382 -0.009202 0.036068 16 H -0.097455 0.455674 -0.125602 0.011036 0.027733 0.004128 17 C -3.282507 -0.780182 1.638364 -0.318522 0.129968 -0.048119 18 C 0.018644 1.130188 -0.508089 0.322860 -0.079276 0.019036 19 C 0.556558 0.103786 -0.319531 0.056954 -0.019042 0.004525 20 C -0.344353 0.067230 0.023297 -0.023970 0.002844 -0.003628 21 C -0.733837 -0.037311 0.088017 -0.054347 0.001318 -0.002209 22 C 0.244164 -0.458519 0.179870 -0.287390 0.034461 -0.014680 23 H -0.022838 -0.007248 0.003798 -0.000399 0.000079 -0.000022 24 H 0.002398 0.000128 0.000086 0.000036 -0.000004 0.000001 25 O 0.001787 -0.001095 -0.000616 0.000097 0.000004 -0.000001 26 C -0.007790 0.000650 0.000889 0.000013 0.000034 -0.000022 27 H -0.000044 -0.000002 -0.000002 -0.000000 0.000000 -0.000000 28 H 0.000231 -0.000129 0.000028 -0.000006 -0.000000 0.000000 29 H 0.000104 0.000102 -0.000008 0.000002 0.000000 -0.000000 30 H -0.001913 0.000716 0.000420 -0.000113 -0.000013 -0.000056 31 H 0.030714 0.001642 -0.014864 -0.007741 0.000675 -0.001252 32 H 0.088195 -0.017413 0.098479 -0.001880 0.005812 -0.001206 33 O 0.125675 -0.147820 -0.082419 -0.003363 0.003935 -0.000541 34 H 0.090587 -0.027308 -0.033401 -0.024917 0.000095 -0.000615 7 8 9 10 11 12 1 C 0.799749 -0.195390 0.016313 -0.002406 -0.000477 0.000370 2 C -1.411734 -0.463149 0.025357 -0.009383 -0.014821 0.013371 3 C -0.299880 0.919119 -0.154880 0.045323 0.016123 0.028258 4 C -1.325235 -2.625875 0.025686 -0.012274 -0.046603 0.053387 5 C -0.795159 -0.470498 -0.009490 0.006555 0.018468 0.016420 6 C 1.040028 -1.791148 0.041338 -0.131636 0.184855 -0.444981 7 C 8.629393 -0.303046 -0.017315 0.448683 -0.000864 0.094447 8 C -0.303046 10.441267 0.445042 0.000584 -0.061940 0.163746 9 H -0.017315 0.445042 0.548468 -0.008013 -0.000513 0.000102 10 H 0.448683 0.000584 -0.008013 0.550355 -0.004911 -0.001366 11 N -0.000864 -0.061940 -0.000513 -0.004911 6.449400 0.280212 12 O 0.094447 0.163746 0.000102 -0.001366 0.280212 8.284464 13 O 0.017789 0.059847 0.000062 -0.000452 0.273750 -0.083019 14 H -0.004278 -0.001428 0.000097 -0.000459 -0.003471 -0.000475 15 H -0.003356 0.000300 -0.000506 0.000095 -0.000307 0.000063 16 H -0.014346 0.022808 -0.000629 0.000038 -0.000033 0.000001 17 C -0.081519 0.127667 -0.031387 0.000925 0.001343 -0.000262 18 C -0.224310 -0.270274 0.019092 -0.000175 -0.001233 0.000198 19 C 0.006733 0.022553 0.005094 0.000042 -0.000432 0.000214 20 C -0.027743 0.012982 -0.000043 0.000048 0.000035 -0.000008 21 C 0.003980 0.104674 -0.001371 0.000014 0.000028 -0.000002 22 C 0.088889 0.308343 -0.007612 0.000007 0.000230 0.000016 23 H -0.000101 -0.001399 -0.000002 -0.000000 -0.000000 -0.000000 24 H 0.000003 -0.000051 0.000000 -0.000000 -0.000000 -0.000000 25 O 0.000002 -0.000135 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000193 -0.000423 -0.000001 0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000003 0.000012 -0.000000 -0.000000 0.000000 -0.000000 29 H -0.000002 -0.000005 -0.000000 0.000000 0.000000 0.000000 30 H -0.000353 0.000146 -0.000002 -0.000000 0.000000 -0.000000 31 H 0.004709 0.005050 0.000084 -0.000010 0.000019 -0.000003 32 H -0.005921 -0.014054 -0.000370 -0.000000 0.000002 -0.000000 33 O 0.036184 0.096209 -0.020694 0.000146 0.000099 -0.000010 34 H 0.014700 0.034905 0.000280 -0.000006 0.000005 -0.000000 13 14 15 16 17 18 1 C 0.000707 0.000686 -0.012062 -0.097455 -3.282507 0.018644 2 C 0.009965 0.002003 0.008654 0.455674 -0.780182 1.130188 3 C 0.033872 0.021984 -0.146637 -0.125602 1.638364 -0.508089 4 C 0.130863 -0.003974 0.459382 0.011036 -0.318522 0.322860 5 C 0.112620 0.443453 -0.009202 0.027733 0.129968 -0.079276 6 C -0.437383 -0.111687 0.036068 0.004128 -0.048119 0.019036 7 C 0.017789 -0.004278 -0.003356 -0.014346 -0.081519 -0.224310 8 C 0.059847 -0.001428 0.000300 0.022808 0.127667 -0.270274 9 H 0.000062 0.000097 -0.000506 -0.000629 -0.031387 0.019092 10 H -0.000452 -0.000459 0.000095 0.000038 0.000925 -0.000175 11 N 0.273750 -0.003471 -0.000307 -0.000033 0.001343 -0.001233 12 O -0.083019 -0.000475 0.000063 0.000001 -0.000262 0.000198 13 O 8.286867 -0.002498 0.000100 0.000002 -0.000055 -0.000022 14 H -0.002498 0.550197 -0.008299 -0.000130 -0.000276 0.000124 15 H 0.000100 -0.008299 0.576688 0.007568 0.001852 -0.001671 16 H 0.000002 -0.000130 0.007568 0.590081 0.035807 -0.003559 17 C -0.000055 -0.000276 0.001852 0.035807 10.260607 -0.412669 18 C -0.000022 0.000124 -0.001671 -0.003559 -0.412669 9.451681 19 C 0.000013 0.000030 0.000349 0.001465 -0.407773 -0.639904 20 C -0.000009 0.000001 -0.000102 0.000471 -0.815467 0.207018 21 C 0.000001 -0.000002 0.000009 -0.000654 -0.917241 -0.732406 22 C 0.000033 -0.000012 0.000353 -0.004036 -0.017836 -2.056424 23 H -0.000000 -0.000000 -0.000000 0.000111 -0.043572 0.013815 24 H -0.000000 0.000000 -0.000000 -0.000003 0.018594 -0.004243 25 O 0.000000 0.000000 -0.000000 -0.000001 -0.018112 -0.006169 26 C -0.000000 -0.000000 -0.000000 0.000008 -0.001457 0.043086 27 H -0.000000 0.000000 -0.000000 -0.000000 -0.000530 -0.000170 28 H -0.000000 -0.000000 0.000000 0.000000 0.002505 -0.003030 29 H 0.000000 0.000000 -0.000000 0.000000 0.001921 -0.006258 30 H -0.000000 0.000000 -0.000000 0.000001 0.028813 -0.045008 31 H -0.000004 0.000000 0.000001 -0.000216 -0.112915 0.422215 32 H -0.000000 -0.000001 -0.000016 -0.006796 0.012315 -0.031338 33 O -0.000001 -0.000006 0.000042 0.006271 0.166418 -0.124268 34 H -0.000000 0.000000 -0.000001 -0.000574 0.003446 -0.027609 19 20 21 22 23 24 1 C 0.556558 -0.344353 -0.733837 0.244164 -0.022838 0.002398 2 C 0.103786 0.067230 -0.037311 -0.458519 -0.007248 0.000128 3 C -0.319531 0.023297 0.088017 0.179870 0.003798 0.000086 4 C 0.056954 -0.023970 -0.054347 -0.287390 -0.000399 0.000036 5 C -0.019042 0.002844 0.001318 0.034461 0.000079 -0.000004 6 C 0.004525 -0.003628 -0.002209 -0.014680 -0.000022 0.000001 7 C 0.006733 -0.027743 0.003980 0.088889 -0.000101 0.000003 8 C 0.022553 0.012982 0.104674 0.308343 -0.001399 -0.000051 9 H 0.005094 -0.000043 -0.001371 -0.007612 -0.000002 0.000000 10 H 0.000042 0.000048 0.000014 0.000007 -0.000000 -0.000000 11 N -0.000432 0.000035 0.000028 0.000230 -0.000000 -0.000000 12 O 0.000214 -0.000008 -0.000002 0.000016 -0.000000 -0.000000 13 O 0.000013 -0.000009 0.000001 0.000033 -0.000000 -0.000000 14 H 0.000030 0.000001 -0.000002 -0.000012 -0.000000 0.000000 15 H 0.000349 -0.000102 0.000009 0.000353 -0.000000 -0.000000 16 H 0.001465 0.000471 -0.000654 -0.004036 0.000111 -0.000003 17 C -0.407773 -0.815467 -0.917241 -0.017836 -0.043572 0.018594 18 C -0.639904 0.207018 -0.732406 -2.056424 0.013815 -0.004243 19 C 8.714192 -0.195054 -1.709752 0.352673 -0.012848 -0.007034 20 C -0.195054 6.522477 0.669813 -0.584875 0.002743 -0.122930 21 C -1.709752 0.669813 8.621554 0.271410 -0.006244 0.432383 22 C 0.352673 -0.584875 0.271410 7.707239 0.406851 0.034807 23 H -0.012848 0.002743 -0.006244 0.406851 0.562301 -0.005777 24 H -0.007034 -0.122930 0.432383 0.034807 -0.005777 0.550672 25 O -0.582525 0.376060 0.165501 -0.013212 -0.000470 -0.007497 26 C 0.119821 -0.069981 -0.163300 -0.071309 0.000886 -0.001618 27 H -0.004787 0.013041 0.002197 0.000427 -0.000002 0.000252 28 H 0.015958 -0.030406 0.005783 0.006730 0.000040 -0.001356 29 H 0.015520 -0.035596 0.007997 0.012644 0.000042 -0.001433 30 H 0.425664 -0.085655 0.013686 0.006674 0.000097 -0.000325 31 H -0.026734 0.020009 0.003366 0.006005 -0.000380 0.000099 32 H -0.019353 0.013522 0.083987 0.082333 0.009369 -0.000064 33 O -0.014456 0.011152 0.003909 -0.005601 -0.000007 0.000027 34 H 0.010531 0.001960 -0.015243 0.020689 0.000225 0.000012 25 26 27 28 29 30 1 C 0.001787 -0.007790 -0.000044 0.000231 0.000104 -0.001913 2 C -0.001095 0.000650 -0.000002 -0.000129 0.000102 0.000716 3 C -0.000616 0.000889 -0.000002 0.000028 -0.000008 0.000420 4 C 0.000097 0.000013 -0.000000 -0.000006 0.000002 -0.000113 5 C 0.000004 0.000034 0.000000 -0.000000 0.000000 -0.000013 6 C -0.000001 -0.000022 -0.000000 0.000000 -0.000000 -0.000056 7 C 0.000002 -0.000193 -0.000000 0.000003 -0.000002 -0.000353 8 C -0.000135 -0.000423 0.000000 0.000012 -0.000005 0.000146 9 H 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000002 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000008 -0.000000 0.000000 0.000000 0.000001 17 C -0.018112 -0.001457 -0.000530 0.002505 0.001921 0.028813 18 C -0.006169 0.043086 -0.000170 -0.003030 -0.006258 -0.045008 19 C -0.582525 0.119821 -0.004787 0.015958 0.015520 0.425664 20 C 0.376060 -0.069981 0.013041 -0.030406 -0.035596 -0.085655 21 C 0.165501 -0.163300 0.002197 0.005783 0.007997 0.013686 22 C -0.013212 -0.071309 0.000427 0.006730 0.012644 0.006674 23 H -0.000470 0.000886 -0.000002 0.000040 0.000042 0.000097 24 H -0.007497 -0.001618 0.000252 -0.001356 -0.001433 -0.000325 25 O 8.472123 0.204401 -0.045872 -0.032660 -0.032611 0.007500 26 C 0.204401 4.875623 0.406615 0.411633 0.412821 -0.000583 27 H -0.045872 0.406615 0.532656 -0.025554 -0.025577 -0.000042 28 H -0.032660 0.411633 -0.025554 0.548433 -0.045564 0.000081 29 H -0.032611 0.412821 -0.025577 -0.045564 0.548576 0.000083 30 H 0.007500 -0.000583 -0.000042 0.000081 0.000083 0.551134 31 H -0.000724 0.000004 -0.000000 -0.000002 -0.000002 -0.005508 32 H -0.000024 0.000144 -0.000000 0.000000 0.000000 0.000028 33 O -0.000069 0.000083 0.000000 -0.000001 0.000002 0.000140 34 H -0.000000 -0.000027 0.000000 0.000000 -0.000001 0.000001 31 32 33 34 1 C 0.030714 0.088195 0.125675 0.090587 2 C 0.001642 -0.017413 -0.147820 -0.027308 3 C -0.014864 0.098479 -0.082419 -0.033401 4 C -0.007741 -0.001880 -0.003363 -0.024917 5 C 0.000675 0.005812 0.003935 0.000095 6 C -0.001252 -0.001206 -0.000541 -0.000615 7 C 0.004709 -0.005921 0.036184 0.014700 8 C 0.005050 -0.014054 0.096209 0.034905 9 H 0.000084 -0.000370 -0.020694 0.000280 10 H -0.000010 -0.000000 0.000146 -0.000006 11 N 0.000019 0.000002 0.000099 0.000005 12 O -0.000003 -0.000000 -0.000010 -0.000000 13 O -0.000004 -0.000000 -0.000001 -0.000000 14 H 0.000000 -0.000001 -0.000006 0.000000 15 H 0.000001 -0.000016 0.000042 -0.000001 16 H -0.000216 -0.006796 0.006271 -0.000574 17 C -0.112915 0.012315 0.166418 0.003446 18 C 0.422215 -0.031338 -0.124268 -0.027609 19 C -0.026734 -0.019353 -0.014456 0.010531 20 C 0.020009 0.013522 0.011152 0.001960 21 C 0.003366 0.083987 0.003909 -0.015243 22 C 0.006005 0.082333 -0.005601 0.020689 23 H -0.000380 0.009369 -0.000007 0.000225 24 H 0.000099 -0.000064 0.000027 0.000012 25 O -0.000724 -0.000024 -0.000069 -0.000000 26 C 0.000004 0.000144 0.000083 -0.000027 27 H -0.000000 -0.000000 0.000000 0.000000 28 H -0.000002 0.000000 -0.000001 0.000000 29 H -0.000002 0.000000 0.000002 -0.000001 30 H -0.005508 0.000028 0.000140 0.000001 31 H 0.551302 0.000036 0.002044 0.000531 32 H 0.000036 0.654916 -0.041256 -0.006189 33 O 0.002044 -0.041256 8.166792 0.217574 34 H 0.000531 -0.006189 0.217574 0.474661 Mulliken charges: 1 1 C -0.383747 2 C -0.282961 3 C 1.455082 4 C -0.599339 5 C -0.409109 6 C 0.624530 7 C -0.669936 8 C -0.566440 9 H 0.125812 10 H 0.118276 11 N -0.088962 12 O -0.405142 13 O -0.403048 14 H 0.118420 15 H 0.090633 16 H 0.090833 17 C 0.859854 18 C -0.469853 19 C -0.453452 20 C 0.395115 21 C -0.105711 22 C -0.243339 23 H 0.100951 24 H 0.112837 25 O -0.485682 26 C -0.160006 27 H 0.147394 28 H 0.147270 29 H 0.147242 30 H 0.104388 31 H 0.121849 32 H 0.096742 33 O -0.396191 34 H 0.265688 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.287005 2 C -0.192127 3 C 1.455082 4 C -0.508705 5 C -0.290689 6 C 0.624530 7 C -0.551661 8 C -0.440627 11 N -0.088962 12 O -0.405142 13 O -0.403048 17 C 0.859854 18 C -0.348005 19 C -0.349063 20 C 0.395115 21 C 0.007125 22 C -0.142388 25 O -0.485682 26 C 0.281900 33 O -0.130503 Electronic spatial extent (au): = 8944.9428 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 27.1810 Y= 5.1231 Z= -1.4619 Tot= 27.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -229.2548 YY= -131.2123 ZZ= -124.4382 XY= -23.9031 XZ= 1.9709 YZ= -0.3160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6197 YY= 30.4228 ZZ= 37.1969 XY= -23.9031 XZ= 1.9709 YZ= -0.3160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1002.1471 YYY= 2.5852 ZZZ= 5.0837 XYY= 75.3751 XXY= 185.2331 XXZ= -36.9440 XZZ= 33.8130 YZZ= 10.5661 YYZ= -4.8276 XYZ= -0.2945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13297.5990 YYYY= -1327.9249 ZZZZ= -632.0338 XXXY= -1280.7725 XXXZ= -120.2870 YYYX= -15.6866 YYYZ= 12.3870 ZZZX= 35.9581 ZZZY= 22.1516 XXYY= -2161.9764 XXZZ= -1963.1121 YYZZ= -336.3492 XXYZ= 83.1160 YYXZ= 21.5769 ZZXY= -34.8825 N-N= 1.409338521843D+03 E-N=-5.022407977650D+03 KE= 9.322349487479D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \30-Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Wate r)\\C15H14O4N(-1) (Z) intermediate E1cB (H2O)\\-1,1\C,0.3463613469,-0. 5335603661,0.2942664049\C,0.5193618915,-0.6692214874,1.7817866782\C,1. 3842197082,-0.0574473654,2.6452974311\C,1.3528471867,-0.4171154671,4.0 578999222\C,2.1845761437,0.1317253178,4.976754612\C,3.1500603149,1.115 3349444,4.5936831237\C,3.2068647744,1.4980657085,3.2187789658\C,2.3755 461273,0.9506253833,2.2944409367\H,2.4395201858,1.2708456933,1.2650971 748\H,3.933454167,2.2428063951,2.9242366441\N,3.9913196787,1.669587549 6,5.5133550467\O,4.85150375,2.5487792141,5.15766479\O,3.9282944623,1.3 140703485,6.7416740218\H,2.1326469889,-0.1664067488,6.0146606494\H,0.6 295423593,-1.1617169077,4.3737603979\H,-0.1408429506,-1.4195173381,2.2 075039178\C,1.1215516735,-1.5762510914,-0.502543692\C,2.5120090466,-1. 7100929205,-0.3827546826\C,3.2066757094,-2.6446394256,-1.1282238716\C, 2.5252815008,-3.488509258,-2.0159348005\C,1.1431298161,-3.376118092,-2 .1443085831\C,0.4605786303,-2.4197443257,-1.3889600069\H,-0.6156376927 ,-2.3393101893,-1.5007558564\H,0.5892106737,-4.0134067648,-2.818953325 6\O,3.2982255736,-4.38050946,-2.7008251535\C,2.6560328068,-5.267010812 8,-3.6172325489\H,3.4477451869,-5.8785736326,-4.0431515845\H,1.9347479 057,-5.9088269803,-3.1052502614\H,2.1535127344,-4.7137408292,-4.414518 4845\H,4.2815312912,-2.7440025996,-1.0345732652\H,3.0551150264,-1.0754 197842,0.3070151025\H,-0.7160812509,-0.7085302809,0.0825412695\O,0.674 0693733,0.8036345093,-0.1454421746\H,0.6040280824,0.8154006845,-1.1082 214673\\Version=ES64L-G16RevC.01\State=1-A\HF=-935.9722487\RMSD=9.854e -09\RMSF=2.818e-06\Dipole=-3.6165678,-5.6353105,-8.5974032\Quadrupole= 16.8694041,8.7930113,-25.6624154,-13.1128774,-23.7729794,-31.186723\PG =C01 [X(C15H14N1O4)]\\@ The archive entry for this job was punched. IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 1 days 11 hours 25 minutes 6.6 seconds. Elapsed time: 0 days 2 hours 13 minutes 55.4 seconds. File lengths (MBytes): RWF= 377 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 23:08:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" ----------------------------------------- C15H14O4N(-1) (Z) intermediate E1cB (H2O) ----------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3463613469,-0.5335603661,0.2942664049 C,0,0.5193618915,-0.6692214874,1.7817866782 C,0,1.3842197082,-0.0574473654,2.6452974311 C,0,1.3528471867,-0.4171154671,4.0578999222 C,0,2.1845761437,0.1317253178,4.976754612 C,0,3.1500603149,1.1153349444,4.5936831237 C,0,3.2068647744,1.4980657085,3.2187789658 C,0,2.3755461273,0.9506253833,2.2944409367 H,0,2.4395201858,1.2708456933,1.2650971748 H,0,3.933454167,2.2428063951,2.9242366441 N,0,3.9913196787,1.6695875496,5.5133550467 O,0,4.85150375,2.5487792141,5.15766479 O,0,3.9282944623,1.3140703485,6.7416740218 H,0,2.1326469889,-0.1664067488,6.0146606494 H,0,0.6295423593,-1.1617169077,4.3737603979 H,0,-0.1408429506,-1.4195173381,2.2075039178 C,0,1.1215516735,-1.5762510914,-0.502543692 C,0,2.5120090466,-1.7100929205,-0.3827546826 C,0,3.2066757094,-2.6446394256,-1.1282238716 C,0,2.5252815008,-3.488509258,-2.0159348005 C,0,1.1431298161,-3.376118092,-2.1443085831 C,0,0.4605786303,-2.4197443257,-1.3889600069 H,0,-0.6156376927,-2.3393101893,-1.5007558564 H,0,0.5892106737,-4.0134067648,-2.8189533256 O,0,3.2982255736,-4.38050946,-2.7008251535 C,0,2.6560328068,-5.2670108128,-3.6172325489 H,0,3.4477451869,-5.8785736326,-4.0431515845 H,0,1.9347479057,-5.9088269803,-3.1052502614 H,0,2.1535127344,-4.7137408292,-4.4145184845 H,0,4.2815312912,-2.7440025996,-1.0345732652 H,0,3.0551150264,-1.0754197842,0.3070151025 H,0,-0.7160812509,-0.7085302809,0.0825412695 O,0,0.6740693733,0.8036345093,-0.1454421746 H,0,0.6040280824,0.8154006845,-1.1082214673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5241 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.4453 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3667 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.458 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4567 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3555 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4305 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4283 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3641 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3584 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.2804 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.2803 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.402 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3907 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3826 calculate D2E/DX2 analytically ! ! R23 R(18,31) 1.0833 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4016 calculate D2E/DX2 analytically ! ! R25 R(19,30) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3926 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.3646 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3968 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0808 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.085 calculate D2E/DX2 analytically ! ! R31 R(25,26) 1.4276 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.0873 calculate D2E/DX2 analytically ! ! R33 R(26,28) 1.0928 calculate D2E/DX2 analytically ! ! R34 R(26,29) 1.0928 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 113.3868 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 106.7304 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 110.9992 calculate D2E/DX2 analytically ! ! A4 A(17,1,32) 106.4078 calculate D2E/DX2 analytically ! ! A5 A(17,1,33) 111.0128 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.9597 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 131.1055 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 112.3384 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 116.4971 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.2159 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 126.0309 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 114.7528 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.9351 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 117.7528 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 119.3117 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7317 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 120.641 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 118.6272 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.9603 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 121.0026 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 121.0371 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.5135 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 118.2597 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.2268 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 122.1048 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.3655 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.5286 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 120.3999 calculate D2E/DX2 analytically ! ! A29 A(6,11,13) 120.2419 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 119.3582 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 121.6719 calculate D2E/DX2 analytically ! ! A32 A(1,17,22) 120.4253 calculate D2E/DX2 analytically ! ! A33 A(18,17,22) 117.8991 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 121.114 calculate D2E/DX2 analytically ! ! A35 A(17,18,31) 119.7147 calculate D2E/DX2 analytically ! ! A36 A(19,18,31) 119.1708 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 120.2775 calculate D2E/DX2 analytically ! ! A38 A(18,19,30) 120.9175 calculate D2E/DX2 analytically ! ! A39 A(20,19,30) 118.8039 calculate D2E/DX2 analytically ! ! A40 A(19,20,21) 119.4912 calculate D2E/DX2 analytically ! ! A41 A(19,20,25) 115.8533 calculate D2E/DX2 analytically ! ! A42 A(21,20,25) 124.6554 calculate D2E/DX2 analytically ! ! A43 A(20,21,22) 119.3654 calculate D2E/DX2 analytically ! ! A44 A(20,21,24) 121.2387 calculate D2E/DX2 analytically ! ! A45 A(22,21,24) 119.3957 calculate D2E/DX2 analytically ! ! A46 A(17,22,21) 121.8504 calculate D2E/DX2 analytically ! ! A47 A(17,22,23) 119.4814 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 118.6681 calculate D2E/DX2 analytically ! ! A49 A(20,25,26) 118.2473 calculate D2E/DX2 analytically ! ! A50 A(25,26,27) 105.8532 calculate D2E/DX2 analytically ! ! A51 A(25,26,28) 111.1526 calculate D2E/DX2 analytically ! ! A52 A(25,26,29) 111.1483 calculate D2E/DX2 analytically ! ! A53 A(27,26,28) 109.4978 calculate D2E/DX2 analytically ! ! A54 A(27,26,29) 109.4993 calculate D2E/DX2 analytically ! ! A55 A(28,26,29) 109.6103 calculate D2E/DX2 analytically ! ! A56 A(1,33,34) 107.3519 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 94.4552 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) -82.5969 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -148.7142 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,16) 34.2337 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) -31.31 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,16) 151.6379 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -57.8524 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,22) 122.864 calculate D2E/DX2 analytically ! ! D9 D(32,1,17,18) -174.872 calculate D2E/DX2 analytically ! ! D10 D(32,1,17,22) 5.8444 calculate D2E/DX2 analytically ! ! D11 D(33,1,17,18) 67.9055 calculate D2E/DX2 analytically ! ! D12 D(33,1,17,22) -111.3781 calculate D2E/DX2 analytically ! ! D13 D(2,1,33,34) 176.2045 calculate D2E/DX2 analytically ! ! D14 D(17,1,33,34) 49.1262 calculate D2E/DX2 analytically ! ! D15 D(32,1,33,34) -67.1439 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -178.2112 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 1.562 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,4) -1.2579 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,8) 178.5152 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 179.3189 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,15) -0.4136 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.479 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,15) 179.7884 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.3178 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.075 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.4641 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -179.143 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.2357 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) -179.672 calculate D2E/DX2 analytically ! ! D30 D(15,4,5,6) 179.9643 calculate D2E/DX2 analytically ! ! D31 D(15,4,5,14) 0.0566 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.0531 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.8866 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,7) 179.9626 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,11) 0.0229 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.064 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8691 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.8757 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1912 calculate D2E/DX2 analytically ! ! D40 D(5,6,11,12) 179.9768 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,13) 0.0233 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,12) 0.0389 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,13) -179.9146 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,3) -0.2124 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 179.3903 calculate D2E/DX2 analytically ! ! D46 D(10,7,8,3) 179.8558 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,9) -0.5415 calculate D2E/DX2 analytically ! ! D48 D(1,17,18,19) -178.8793 calculate D2E/DX2 analytically ! ! D49 D(1,17,18,31) 1.36 calculate D2E/DX2 analytically ! ! D50 D(22,17,18,19) 0.4217 calculate D2E/DX2 analytically ! ! D51 D(22,17,18,31) -179.339 calculate D2E/DX2 analytically ! ! D52 D(1,17,22,21) 179.3202 calculate D2E/DX2 analytically ! ! D53 D(1,17,22,23) -0.783 calculate D2E/DX2 analytically ! ! D54 D(18,17,22,21) 0.0101 calculate D2E/DX2 analytically ! ! D55 D(18,17,22,23) 179.9068 calculate D2E/DX2 analytically ! ! D56 D(17,18,19,20) -0.5191 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,30) 179.8766 calculate D2E/DX2 analytically ! ! D58 D(31,18,19,20) 179.243 calculate D2E/DX2 analytically ! ! D59 D(31,18,19,30) -0.3614 calculate D2E/DX2 analytically ! ! D60 D(18,19,20,21) 0.1762 calculate D2E/DX2 analytically ! ! D61 D(18,19,20,25) -179.7061 calculate D2E/DX2 analytically ! ! D62 D(30,19,20,21) 179.7888 calculate D2E/DX2 analytically ! ! D63 D(30,19,20,25) -0.0934 calculate D2E/DX2 analytically ! ! D64 D(19,20,21,22) 0.2459 calculate D2E/DX2 analytically ! ! D65 D(19,20,21,24) -179.894 calculate D2E/DX2 analytically ! ! D66 D(25,20,21,22) -179.8829 calculate D2E/DX2 analytically ! ! D67 D(25,20,21,24) -0.0227 calculate D2E/DX2 analytically ! ! D68 D(19,20,25,26) 179.8782 calculate D2E/DX2 analytically ! ! D69 D(21,20,25,26) 0.0027 calculate D2E/DX2 analytically ! ! D70 D(20,21,22,17) -0.3413 calculate D2E/DX2 analytically ! ! D71 D(20,21,22,23) 179.7612 calculate D2E/DX2 analytically ! ! D72 D(24,21,22,17) 179.7959 calculate D2E/DX2 analytically ! ! D73 D(24,21,22,23) -0.1016 calculate D2E/DX2 analytically ! ! D74 D(20,25,26,27) 179.9957 calculate D2E/DX2 analytically ! ! D75 D(20,25,26,28) -61.1941 calculate D2E/DX2 analytically ! ! D76 D(20,25,26,29) 61.1859 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 0.346361 -0.533560 0.294266 2 6 0 0.519362 -0.669221 1.781787 3 6 0 1.384220 -0.057447 2.645297 4 6 0 1.352847 -0.417115 4.057900 5 6 0 2.184576 0.131725 4.976755 6 6 0 3.150060 1.115335 4.593683 7 6 0 3.206865 1.498066 3.218779 8 6 0 2.375546 0.950625 2.294441 9 1 0 2.439520 1.270846 1.265097 10 1 0 3.933454 2.242806 2.924237 11 7 0 3.991320 1.669588 5.513355 12 8 0 4.851504 2.548779 5.157665 13 8 0 3.928294 1.314070 6.741674 14 1 0 2.132647 -0.166407 6.014661 15 1 0 0.629542 -1.161717 4.373760 16 1 0 -0.140843 -1.419517 2.207504 17 6 0 1.121552 -1.576251 -0.502544 18 6 0 2.512009 -1.710093 -0.382755 19 6 0 3.206676 -2.644639 -1.128224 20 6 0 2.525282 -3.488509 -2.015935 21 6 0 1.143130 -3.376118 -2.144309 22 6 0 0.460579 -2.419744 -1.388960 23 1 0 -0.615638 -2.339310 -1.500756 24 1 0 0.589211 -4.013407 -2.818953 25 8 0 3.298226 -4.380509 -2.700825 26 6 0 2.656033 -5.267011 -3.617233 27 1 0 3.447745 -5.878574 -4.043152 28 1 0 1.934748 -5.908827 -3.105250 29 1 0 2.153513 -4.713741 -4.414518 30 1 0 4.281531 -2.744003 -1.034573 31 1 0 3.055115 -1.075420 0.307015 32 1 0 -0.716081 -0.708530 0.082541 33 8 0 0.674069 0.803635 -0.145442 34 1 0 0.604028 0.815401 -1.108221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503679 0.000000 3 C 2.613653 1.366710 0.000000 4 C 3.897629 2.436995 1.458009 0.000000 5 C 5.074183 3.690837 2.472256 1.355468 0.000000 6 C 5.391156 4.244052 2.879204 2.421868 1.430521 7 C 4.567577 3.739619 2.463846 2.794535 2.449987 8 C 3.212646 2.516374 1.456722 2.454876 2.811027 9 H 2.929114 2.778099 2.187001 3.439450 3.890886 10 H 5.243300 4.630456 3.444934 3.875553 3.424627 11 N 6.736354 5.607952 4.243274 3.665272 2.432546 12 O 7.310935 6.365496 5.012631 4.716631 3.603801 13 O 7.603489 6.336778 5.013350 4.102752 2.748351 14 H 6.004043 4.557711 3.453205 2.121286 1.081124 15 H 4.137275 2.640648 2.185528 1.085066 2.110622 16 H 2.163970 1.086301 2.091104 2.580675 3.934803 17 C 1.524149 2.530514 3.504948 4.711129 5.836944 18 C 2.555898 3.120784 3.629359 4.768109 5.676605 19 C 3.829038 4.426296 4.924873 5.940911 6.784073 20 C 4.337793 5.137586 5.899262 6.906485 7.881617 21 C 3.829050 4.809428 5.831983 6.875105 8.006192 22 C 2.530610 3.622350 4.765374 5.871537 7.071385 23 H 2.721815 3.853895 5.137712 6.202291 7.476988 24 H 4.675515 5.688169 6.792620 7.797920 8.972200 25 O 5.699394 6.448996 7.136758 8.073002 8.974726 26 C 6.560485 7.406378 8.244777 9.172101 10.159982 27 H 7.549897 8.345219 9.103790 9.992155 10.912287 28 H 6.555393 7.303418 8.222562 9.044790 10.093042 29 H 6.550753 7.577782 8.491989 9.533306 10.567664 30 H 4.705043 5.137170 5.399393 6.318614 6.985921 31 H 2.762448 2.961417 3.048889 4.171357 4.901174 32 H 1.097372 2.101262 3.376817 4.490976 5.750927 33 O 1.445277 2.430525 3.005662 4.429340 5.382378 34 H 1.962921 3.250141 3.931853 5.363640 6.323961 6 7 8 9 10 6 C 0.000000 7 C 1.428311 0.000000 8 C 2.431772 1.358375 0.000000 9 H 3.407130 2.111236 1.079899 0.000000 10 H 2.161469 1.081354 2.119776 2.435013 0.000000 11 N 1.364078 2.431022 3.672743 4.540349 2.652445 12 O 2.295157 2.751021 4.108833 4.754247 2.434057 13 O 2.293253 3.600709 4.724511 5.675492 3.928792 14 H 2.167295 3.426568 3.891888 4.971742 4.312532 15 H 3.403872 3.879564 3.440071 4.342484 4.960618 16 H 4.790550 4.554351 3.457940 3.845056 5.525054 17 C 6.109911 5.258155 3.972497 3.601049 5.851053 18 C 5.758045 4.873002 3.776959 3.406856 5.346224 19 C 6.846958 6.004868 5.033025 4.652691 6.390444 20 C 8.079157 7.261729 6.189320 5.781348 7.696507 21 C 8.342749 7.535209 6.319973 5.907533 8.065257 22 C 7.451316 6.642483 5.347330 4.957891 7.239054 23 H 7.953442 7.184079 5.845885 5.478792 7.827553 24 H 9.370652 8.583860 7.347068 6.930111 9.127343 25 O 9.134337 8.343123 7.363764 6.957279 8.712815 26 C 10.411414 9.633314 8.584029 8.162572 10.040915 27 H 11.117477 10.354152 9.378307 8.961485 10.711546 28 H 10.492350 9.822102 8.740884 8.420358 10.334344 29 H 10.775849 9.897642 8.783193 8.255611 10.267379 30 H 6.917513 6.102545 5.325917 4.980010 6.376645 31 H 4.814971 3.888988 2.918310 2.608034 4.316475 32 H 6.214816 5.485851 4.147705 3.908221 6.197080 33 O 5.356024 4.267935 2.978197 2.307536 4.702949 34 H 6.251716 5.095461 3.838577 3.034650 5.420635 11 12 13 14 15 11 N 0.000000 12 O 1.280395 0.000000 13 O 1.280286 2.210409 0.000000 14 H 2.660234 3.936859 2.438178 0.000000 15 H 4.540540 5.675143 4.755870 2.437728 0.000000 16 H 6.127478 7.026689 6.677505 4.607981 2.313573 17 C 7.413641 7.935136 8.289177 6.744177 4.918562 18 C 6.955193 7.369361 7.868222 6.591950 5.144787 19 C 7.958567 8.318020 8.838971 7.636490 6.253999 20 C 9.243670 9.660264 10.086076 8.699482 7.059461 21 C 9.602663 10.108178 10.426682 8.823274 6.903084 22 C 8.765313 9.317980 9.595501 7.917509 5.900858 23 H 9.300165 9.905434 10.096146 8.291928 6.119407 24 H 10.644160 11.173892 11.442774 9.757784 7.737499 25 O 10.225302 10.591675 11.044728 9.750740 8.217801 26 C 11.544133 11.954308 12.338404 10.911620 9.209564 27 H 12.190038 12.555709 12.972182 11.641216 10.051637 28 H 11.659426 12.178437 12.373617 10.779023 8.954006 29 H 11.945170 12.314627 12.804100 11.377454 9.600688 30 H 7.901858 8.165918 8.778539 7.807266 6.714963 31 H 5.959658 6.315903 6.919317 5.852732 4.735955 32 H 7.570258 8.207615 8.366910 6.602968 4.520027 33 O 6.616344 6.972764 7.634323 6.404319 4.928263 34 H 7.486565 7.765757 8.539337 7.350923 5.827673 16 17 18 19 20 16 H 0.000000 17 C 2.993754 0.000000 18 C 3.719072 1.402011 0.000000 19 C 4.881996 2.425010 1.382629 0.000000 20 C 5.406143 2.813813 2.414584 1.401587 0.000000 21 C 4.941168 2.436263 2.784339 2.413651 1.392643 22 C 3.781100 1.390719 2.392576 2.767600 2.407977 23 H 3.850018 2.143948 3.380535 3.852543 3.383998 24 H 5.703202 3.404243 3.864903 3.403412 2.160724 25 O 6.684786 4.175430 3.622528 2.344078 1.364618 26 C 7.520191 5.067310 4.809808 3.657213 2.396731 27 H 8.475367 6.037968 5.625863 4.360418 3.266949 28 H 7.258604 5.119237 5.037319 4.022605 2.719058 29 H 7.743846 5.119798 5.040391 4.023688 2.718935 30 H 5.641163 3.410597 2.150592 1.083493 2.145175 31 H 3.734221 2.155199 1.083308 2.131978 3.391139 32 H 2.313410 2.114748 3.411773 4.538997 4.757974 33 O 3.338090 2.447778 3.123006 4.389823 5.034702 34 H 4.067398 2.520848 3.247278 4.329671 4.799875 21 22 23 24 25 21 C 0.000000 22 C 1.396810 0.000000 23 H 2.140653 1.084993 0.000000 24 H 1.080791 2.145038 2.447836 0.000000 25 O 2.441915 3.690234 4.574384 2.736326 0.000000 26 C 2.834406 4.229911 4.873883 2.545688 1.427620 27 H 3.896042 5.285016 5.958292 3.626118 2.017026 28 H 2.822177 4.158428 4.671222 2.342019 2.087675 29 H 2.822049 4.157217 4.668632 2.341653 2.087620 30 H 3.388310 3.851027 4.935926 4.292858 2.534056 31 H 3.867543 3.378633 4.282509 4.948144 4.475469 32 H 3.941009 2.545211 2.275162 4.587447 6.111073 33 O 4.656803 3.461515 3.657639 5.509877 6.347561 34 H 4.351199 3.250470 3.404977 5.122910 6.065688 26 27 28 29 30 26 C 0.000000 27 H 1.087302 0.000000 28 H 1.092843 1.780375 0.000000 29 H 1.092840 1.780389 1.786133 0.000000 30 H 3.959538 4.424057 4.450978 4.453354 0.000000 31 H 5.755729 6.492180 6.021678 6.028528 2.467413 32 H 6.770467 7.815890 6.650714 6.670819 5.510646 33 O 7.268717 8.218109 7.443582 7.131283 5.137126 34 H 6.892140 7.842821 7.139620 6.626002 5.118477 31 32 33 34 31 H 0.000000 32 H 3.795645 0.000000 33 O 3.066748 2.066673 0.000000 34 H 3.403810 2.341574 0.965395 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923905 1.970157 0.178070 2 6 0 -0.246017 1.647809 -0.709864 3 6 0 -1.418000 0.994439 -0.450133 4 6 0 -2.372909 0.788411 -1.532487 5 6 0 -3.550653 0.139298 -1.362588 6 6 0 -3.920643 -0.380821 -0.082364 7 6 0 -3.013098 -0.193135 1.004470 8 6 0 -1.831692 0.456511 0.838871 9 1 0 -1.173992 0.589038 1.685069 10 1 0 -3.288906 -0.582478 1.974865 11 7 0 -5.103432 -1.036947 0.094329 12 8 0 -5.422843 -1.498229 1.245244 13 8 0 -5.904919 -1.198025 -0.890965 14 1 0 -4.229345 0.002764 -2.192988 15 1 0 -2.115138 1.173126 -2.513771 16 1 0 -0.084321 1.963384 -1.736663 17 6 0 2.042444 0.937503 0.103719 18 6 0 1.817121 -0.414341 0.399324 19 6 0 2.845339 -1.337400 0.350394 20 6 0 4.139105 -0.935683 -0.009101 21 6 0 4.382141 0.401442 -0.313216 22 6 0 3.331985 1.320235 -0.249408 23 1 0 3.534853 2.359770 -0.484825 24 1 0 5.368364 0.741775 -0.595431 25 8 0 5.082762 -1.921107 -0.034212 26 6 0 6.417991 -1.568898 -0.396442 27 1 0 6.991300 -2.491653 -0.350997 28 1 0 6.457724 -1.164371 -1.410880 29 1 0 6.838321 -0.843393 0.304460 30 1 0 2.668028 -2.381027 0.581395 31 1 0 0.821505 -0.746681 0.667382 32 1 0 1.348117 2.913547 -0.188380 33 8 0 0.496907 2.174227 1.543667 34 1 0 1.290150 2.316743 2.075121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7877724 0.1243503 0.1169403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.3385218434 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.77D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237321/Gau-349969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 703. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1725 320. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1595. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1710 383. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -935.972248691 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 622 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 622 NOA= 72 NOB= 72 NVA= 550 NVB= 550 **** Warning!!: The largest alpha MO coefficient is 0.16840919D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 1.26D+03 3.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 3.75D+02 3.72D+00. 102 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 5.96D+00 2.57D-01. 102 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 4.29D-02 2.83D-02. 102 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 1.68D-04 1.27D-03. 101 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 3.43D-07 9.00D-05. 46 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 5.29D-10 4.29D-06. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 8.31D-13 1.05D-07. 1 vectors produced by pass 8 Test12= 3.96D-14 1.00D-09 XBig12= 1.18D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 105 vectors. Isotropic polarizability for W= 0.000000 396.88 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16132 -19.12679 -19.09807 -19.09796 -14.48525 Alpha occ. eigenvalues -- -10.23913 -10.23035 -10.22142 -10.18980 -10.17917 Alpha occ. eigenvalues -- -10.17802 -10.17795 -10.17727 -10.17576 -10.17466 Alpha occ. eigenvalues -- -10.16891 -10.16821 -10.16326 -10.15920 -10.15562 Alpha occ. eigenvalues -- -1.14745 -1.07320 -1.02476 -0.97295 -0.86414 Alpha occ. eigenvalues -- -0.85772 -0.80279 -0.77708 -0.75761 -0.74562 Alpha occ. eigenvalues -- -0.73833 -0.70809 -0.67127 -0.62095 -0.60725 Alpha occ. eigenvalues -- -0.59856 -0.58216 -0.55400 -0.54183 -0.52486 Alpha occ. eigenvalues -- -0.51620 -0.49446 -0.48190 -0.47926 -0.47871 Alpha occ. eigenvalues -- -0.47333 -0.45712 -0.45070 -0.44211 -0.43115 Alpha occ. eigenvalues -- -0.42472 -0.41960 -0.41597 -0.40316 -0.39431 Alpha occ. eigenvalues -- -0.38388 -0.37486 -0.36934 -0.36230 -0.34373 Alpha occ. eigenvalues -- -0.33561 -0.32954 -0.31716 -0.29081 -0.28271 Alpha occ. eigenvalues -- -0.27391 -0.27161 -0.26359 -0.25806 -0.24775 Alpha occ. eigenvalues -- -0.23097 -0.16281 Alpha virt. eigenvalues -- -0.05947 -0.02068 -0.01139 -0.00183 0.00042 Alpha virt. eigenvalues -- 0.01125 0.01417 0.02111 0.02550 0.02827 Alpha virt. eigenvalues -- 0.03717 0.04019 0.04328 0.04635 0.04848 Alpha virt. eigenvalues -- 0.05229 0.05831 0.06649 0.06893 0.07197 Alpha virt. eigenvalues -- 0.07756 0.07865 0.09234 0.09485 0.09822 Alpha virt. eigenvalues -- 0.10113 0.10689 0.11498 0.11731 0.11882 Alpha virt. eigenvalues -- 0.12285 0.12933 0.13099 0.13340 0.13434 Alpha virt. eigenvalues -- 0.13719 0.14329 0.14708 0.14902 0.15110 Alpha virt. eigenvalues -- 0.15706 0.16142 0.16530 0.16781 0.17010 Alpha virt. eigenvalues -- 0.17219 0.17601 0.17843 0.18248 0.18689 Alpha virt. eigenvalues -- 0.19006 0.19420 0.19859 0.20064 0.20207 Alpha virt. eigenvalues -- 0.20416 0.20768 0.21070 0.21507 0.21712 Alpha virt. eigenvalues -- 0.22139 0.22371 0.22588 0.22740 0.22992 Alpha virt. eigenvalues -- 0.23282 0.23346 0.23499 0.23640 0.24268 Alpha virt. eigenvalues -- 0.24387 0.25071 0.25336 0.25490 0.25963 Alpha virt. eigenvalues -- 0.26274 0.26567 0.26930 0.27178 0.27763 Alpha virt. eigenvalues -- 0.27999 0.28284 0.28504 0.28811 0.29272 Alpha virt. eigenvalues -- 0.29541 0.29850 0.30210 0.30845 0.31241 Alpha virt. eigenvalues -- 0.31750 0.31979 0.32314 0.32973 0.33685 Alpha virt. eigenvalues -- 0.34184 0.34558 0.35032 0.35501 0.36137 Alpha virt. eigenvalues -- 0.36389 0.36865 0.37559 0.37999 0.39357 Alpha virt. eigenvalues -- 0.39731 0.40292 0.41305 0.41755 0.42213 Alpha virt. eigenvalues -- 0.43234 0.43340 0.44190 0.44970 0.45425 Alpha virt. eigenvalues -- 0.46397 0.47972 0.48886 0.49452 0.50309 Alpha virt. eigenvalues -- 0.50970 0.51402 0.52306 0.52941 0.53212 Alpha virt. eigenvalues -- 0.53570 0.53833 0.54283 0.54619 0.54860 Alpha virt. eigenvalues -- 0.55543 0.56042 0.56229 0.57132 0.57583 Alpha virt. eigenvalues -- 0.58476 0.59560 0.59711 0.60162 0.60508 Alpha virt. eigenvalues -- 0.60685 0.61501 0.62153 0.62681 0.63384 Alpha virt. eigenvalues -- 0.64250 0.64362 0.65062 0.65254 0.65835 Alpha virt. eigenvalues -- 0.66137 0.66352 0.66833 0.67457 0.68165 Alpha virt. eigenvalues -- 0.68418 0.68832 0.69404 0.70227 0.70838 Alpha virt. eigenvalues -- 0.71272 0.72096 0.72149 0.72656 0.73324 Alpha virt. eigenvalues -- 0.73583 0.73934 0.74594 0.74941 0.76221 Alpha virt. eigenvalues -- 0.76552 0.76919 0.77675 0.77854 0.78512 Alpha virt. eigenvalues -- 0.79028 0.79996 0.80498 0.81485 0.82394 Alpha virt. eigenvalues -- 0.82859 0.83731 0.84054 0.84301 0.84610 Alpha virt. eigenvalues -- 0.84805 0.85262 0.85914 0.86592 0.87228 Alpha virt. eigenvalues -- 0.87607 0.87944 0.89276 0.89770 0.90164 Alpha virt. eigenvalues -- 0.90845 0.91068 0.92506 0.93410 0.94298 Alpha virt. eigenvalues -- 0.95010 0.96120 0.97497 0.98864 0.99964 Alpha virt. eigenvalues -- 1.01853 1.03571 1.03866 1.04297 1.05380 Alpha virt. eigenvalues -- 1.06396 1.07570 1.08108 1.08503 1.09094 Alpha virt. eigenvalues -- 1.09530 1.10609 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0.000000 0.000000 0.000001 17 C -0.018112 -0.001457 -0.000530 0.002505 0.001921 0.028813 18 C -0.006169 0.043086 -0.000170 -0.003030 -0.006258 -0.045008 19 C -0.582525 0.119821 -0.004787 0.015958 0.015520 0.425663 20 C 0.376060 -0.069981 0.013041 -0.030406 -0.035596 -0.085655 21 C 0.165501 -0.163300 0.002197 0.005783 0.007997 0.013686 22 C -0.013212 -0.071309 0.000427 0.006730 0.012644 0.006674 23 H -0.000470 0.000886 -0.000002 0.000040 0.000042 0.000097 24 H -0.007497 -0.001618 0.000252 -0.001356 -0.001433 -0.000325 25 O 8.472122 0.204401 -0.045872 -0.032660 -0.032611 0.007500 26 C 0.204401 4.875623 0.406615 0.411633 0.412821 -0.000583 27 H -0.045872 0.406615 0.532656 -0.025554 -0.025577 -0.000042 28 H -0.032660 0.411633 -0.025554 0.548433 -0.045564 0.000081 29 H -0.032611 0.412821 -0.025577 -0.045564 0.548576 0.000083 30 H 0.007500 -0.000583 -0.000042 0.000081 0.000083 0.551134 31 H -0.000724 0.000004 -0.000000 -0.000002 -0.000002 -0.005508 32 H -0.000024 0.000144 -0.000000 0.000000 0.000000 0.000028 33 O -0.000069 0.000083 0.000000 -0.000001 0.000002 0.000140 34 H -0.000000 -0.000027 0.000000 0.000000 -0.000001 0.000001 31 32 33 34 1 C 0.030714 0.088195 0.125675 0.090587 2 C 0.001642 -0.017413 -0.147820 -0.027308 3 C -0.014864 0.098479 -0.082419 -0.033401 4 C -0.007741 -0.001880 -0.003363 -0.024917 5 C 0.000675 0.005812 0.003935 0.000095 6 C -0.001252 -0.001206 -0.000541 -0.000615 7 C 0.004709 -0.005921 0.036184 0.014700 8 C 0.005050 -0.014054 0.096209 0.034905 9 H 0.000084 -0.000370 -0.020694 0.000280 10 H -0.000010 -0.000000 0.000146 -0.000006 11 N 0.000019 0.000002 0.000099 0.000005 12 O -0.000003 -0.000000 -0.000010 -0.000000 13 O -0.000004 -0.000000 -0.000001 -0.000000 14 H 0.000000 -0.000001 -0.000006 0.000000 15 H 0.000001 -0.000016 0.000042 -0.000001 16 H -0.000216 -0.006796 0.006271 -0.000574 17 C -0.112915 0.012316 0.166418 0.003446 18 C 0.422215 -0.031338 -0.124268 -0.027609 19 C -0.026734 -0.019353 -0.014456 0.010531 20 C 0.020009 0.013522 0.011152 0.001960 21 C 0.003366 0.083987 0.003909 -0.015243 22 C 0.006005 0.082333 -0.005601 0.020689 23 H -0.000380 0.009369 -0.000007 0.000225 24 H 0.000099 -0.000064 0.000027 0.000012 25 O -0.000724 -0.000024 -0.000069 -0.000000 26 C 0.000004 0.000144 0.000083 -0.000027 27 H -0.000000 -0.000000 0.000000 0.000000 28 H -0.000002 0.000000 -0.000001 0.000000 29 H -0.000002 0.000000 0.000002 -0.000001 30 H -0.005508 0.000028 0.000140 0.000001 31 H 0.551302 0.000036 0.002044 0.000531 32 H 0.000036 0.654916 -0.041256 -0.006189 33 O 0.002044 -0.041256 8.166792 0.217574 34 H 0.000531 -0.006189 0.217574 0.474661 Mulliken charges: 1 1 C -0.383747 2 C -0.282960 3 C 1.455082 4 C -0.599338 5 C -0.409109 6 C 0.624530 7 C -0.669936 8 C -0.566440 9 H 0.125812 10 H 0.118276 11 N -0.088962 12 O -0.405142 13 O -0.403049 14 H 0.118420 15 H 0.090633 16 H 0.090833 17 C 0.859854 18 C -0.469853 19 C -0.453451 20 C 0.395116 21 C -0.105712 22 C -0.243339 23 H 0.100951 24 H 0.112837 25 O -0.485682 26 C -0.160006 27 H 0.147394 28 H 0.147270 29 H 0.147242 30 H 0.104388 31 H 0.121849 32 H 0.096742 33 O -0.396191 34 H 0.265688 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.287005 2 C -0.192126 3 C 1.455082 4 C -0.508705 5 C -0.290689 6 C 0.624530 7 C -0.551660 8 C -0.440628 11 N -0.088962 12 O -0.405142 13 O -0.403049 17 C 0.859854 18 C -0.348004 19 C -0.349063 20 C 0.395116 21 C 0.007124 22 C -0.142388 25 O -0.485682 26 C 0.281900 33 O -0.130503 APT charges: 1 1 C 0.968770 2 C -0.580798 3 C 0.435638 4 C -0.254556 5 C 0.364360 6 C -1.346898 7 C 0.471504 8 C -0.363933 9 H 0.091301 10 H 0.080640 11 N 3.250738 12 O -1.583085 13 O -1.635625 14 H 0.080872 15 H 0.019178 16 H -0.010606 17 C -0.283968 18 C 0.024053 19 C -0.187472 20 C 0.816724 21 C -0.269700 22 C 0.120554 23 H 0.039261 24 H 0.065835 25 O -1.236216 26 C 0.665048 27 H -0.006723 28 H -0.041542 29 H -0.043668 30 H 0.057108 31 H 0.071831 32 H -0.153357 33 O -0.948887 34 H 0.323618 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.815413 2 C -0.591404 3 C 0.435638 4 C -0.235378 5 C 0.445233 6 C -1.346898 7 C 0.552144 8 C -0.272632 11 N 3.250738 12 O -1.583085 13 O -1.635625 17 C -0.283968 18 C 0.095885 19 C -0.130364 20 C 0.816724 21 C -0.203865 22 C 0.159815 25 O -1.236216 26 C 0.573115 33 O -0.625269 Electronic spatial extent (au): = 8944.9428 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 27.1811 Y= 5.1231 Z= -1.4619 Tot= 27.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -229.2549 YY= -131.2123 ZZ= -124.4382 XY= -23.9031 XZ= 1.9709 YZ= -0.3160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6198 YY= 30.4228 ZZ= 37.1969 XY= -23.9031 XZ= 1.9709 YZ= -0.3160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1002.1476 YYY= 2.5852 ZZZ= 5.0837 XYY= 75.3751 XXY= 185.2331 XXZ= -36.9438 XZZ= 33.8130 YZZ= 10.5661 YYZ= -4.8276 XYZ= -0.2945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13297.6019 YYYY= -1327.9248 ZZZZ= -632.0338 XXXY= -1280.7731 XXXZ= -120.2880 YYYX= -15.6866 YYYZ= 12.3870 ZZZX= 35.9580 ZZZY= 22.1516 XXYY= -2161.9763 XXZZ= -1963.1121 YYZZ= -336.3492 XXYZ= 83.1157 YYXZ= 21.5768 ZZXY= -34.8825 N-N= 1.409338521843D+03 E-N=-5.022407981455D+03 KE= 9.322349502455D+02 Exact polarizability: 630.555 140.473 316.594 -39.592 -33.020 243.491 Approx polarizability: 738.592 212.001 396.065 -59.383 -50.777 284.191 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0015 -3.9516 -0.0010 -0.0009 -0.0006 2.7579 Low frequencies --- 13.6636 17.3970 39.5992 Diagonal vibrational polarizability: 671.5436122 232.8121850 59.1258295 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 -- 13.4891 16.9216 39.5197 Red. masses -- 3.7364 7.2255 5.1416 Frc consts -- 0.0004 0.0012 0.0047 IR Inten -- 0.7282 4.8811 1.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 -0.11 0.04 -0.01 -0.02 -0.05 2 6 0.02 0.02 0.04 0.02 -0.16 0.02 -0.02 0.02 -0.04 3 6 0.02 0.02 0.02 -0.00 -0.13 0.01 -0.00 -0.02 -0.04 4 6 0.04 -0.00 0.00 0.03 -0.15 -0.02 -0.09 0.12 0.01 5 6 0.05 -0.01 -0.02 -0.01 -0.08 -0.03 -0.09 0.14 0.03 6 6 0.02 -0.01 -0.02 -0.09 0.02 -0.01 -0.00 -0.01 -0.01 7 6 -0.01 0.02 -0.00 -0.11 0.01 0.01 0.10 -0.19 -0.06 8 6 -0.01 0.03 0.02 -0.07 -0.06 0.02 0.10 -0.19 -0.08 9 1 -0.04 0.06 0.03 -0.08 -0.06 0.03 0.17 -0.31 -0.11 10 1 -0.03 0.03 -0.00 -0.16 0.06 0.02 0.17 -0.31 -0.09 11 7 0.03 -0.03 -0.05 -0.14 0.12 -0.01 -0.02 0.02 0.01 12 8 0.01 -0.02 -0.05 -0.22 0.22 0.01 0.08 -0.14 -0.03 13 8 0.06 -0.05 -0.06 -0.12 0.12 -0.03 -0.13 0.23 0.08 14 1 0.07 -0.03 -0.03 0.02 -0.10 -0.05 -0.17 0.26 0.07 15 1 0.06 -0.01 0.00 0.09 -0.22 -0.03 -0.16 0.23 0.03 16 1 0.04 0.01 0.04 0.06 -0.21 0.01 -0.09 0.14 -0.01 17 6 -0.00 0.02 0.06 0.04 -0.05 0.03 -0.01 -0.02 -0.04 18 6 0.02 0.06 0.23 0.12 -0.05 0.08 0.03 0.00 0.08 19 6 0.01 0.04 0.21 0.16 -0.00 0.06 0.04 0.02 0.12 20 6 -0.03 -0.00 0.02 0.13 0.05 -0.01 0.02 0.01 0.05 21 6 -0.05 -0.04 -0.15 0.05 0.05 -0.06 -0.01 -0.01 -0.08 22 6 -0.04 -0.02 -0.12 0.00 0.00 -0.04 -0.03 -0.03 -0.12 23 1 -0.06 -0.05 -0.25 -0.06 0.01 -0.07 -0.05 -0.04 -0.21 24 1 -0.08 -0.07 -0.30 0.02 0.09 -0.11 -0.03 -0.02 -0.14 25 8 -0.04 -0.01 0.01 0.17 0.10 -0.02 0.05 0.03 0.11 26 6 -0.08 -0.06 -0.19 0.14 0.15 -0.09 0.03 0.03 0.07 27 1 -0.08 -0.06 -0.17 0.19 0.18 -0.10 0.06 0.05 0.15 28 1 -0.20 -0.17 -0.24 0.07 0.13 -0.11 0.02 -0.07 0.03 29 1 0.01 0.01 -0.32 0.14 0.19 -0.13 0.02 0.10 0.00 30 1 0.03 0.07 0.35 0.22 -0.00 0.11 0.07 0.03 0.21 31 1 0.05 0.09 0.39 0.15 -0.09 0.14 0.04 0.00 0.14 32 1 0.01 0.03 0.06 -0.06 -0.08 0.06 -0.00 -0.02 -0.04 33 8 -0.01 0.03 0.05 -0.03 -0.15 0.04 -0.01 -0.02 -0.05 34 1 -0.02 0.04 0.06 -0.05 -0.11 0.05 -0.01 -0.04 -0.04 4 5 6 A A A Frequencies -- 63.0301 84.1925 107.8437 Red. masses -- 5.6194 4.0591 6.1709 Frc consts -- 0.0132 0.0170 0.0423 IR Inten -- 4.7384 2.7045 1.7910 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.01 -0.00 0.05 0.07 -0.01 -0.02 0.00 2 6 -0.02 -0.01 0.03 -0.00 0.07 0.06 -0.03 0.08 -0.01 3 6 -0.08 0.10 0.06 0.04 -0.02 0.03 -0.01 0.04 -0.03 4 6 -0.09 0.14 0.06 0.07 -0.06 0.01 -0.09 0.18 0.01 5 6 -0.08 0.13 0.04 0.08 -0.08 -0.01 -0.06 0.12 0.01 6 6 -0.08 0.09 0.03 0.06 -0.06 -0.01 0.01 0.00 -0.01 7 6 -0.12 0.16 0.05 0.06 -0.08 -0.00 0.08 -0.12 -0.06 8 6 -0.13 0.17 0.07 0.05 -0.08 0.01 0.09 -0.14 -0.07 9 1 -0.15 0.21 0.08 0.05 -0.09 0.01 0.17 -0.28 -0.12 10 1 -0.15 0.19 0.06 0.06 -0.11 -0.01 0.16 -0.25 -0.09 11 7 -0.01 -0.05 -0.03 0.01 0.02 -0.00 0.02 0.00 0.01 12 8 0.01 -0.12 -0.05 -0.05 0.12 0.02 -0.10 0.30 0.10 13 8 0.05 -0.14 -0.06 0.03 0.02 -0.02 0.14 -0.29 -0.04 14 1 -0.08 0.14 0.03 0.10 -0.10 -0.02 -0.13 0.23 0.05 15 1 -0.09 0.16 0.06 0.09 -0.06 0.01 -0.18 0.33 0.05 16 1 -0.01 -0.05 0.02 -0.02 0.11 0.07 -0.08 0.23 0.03 17 6 0.01 -0.06 -0.09 -0.02 0.04 -0.02 -0.02 -0.03 -0.04 18 6 0.05 -0.05 -0.02 -0.03 0.04 0.01 -0.01 -0.03 -0.04 19 6 0.06 -0.03 0.01 -0.05 0.02 -0.04 0.00 -0.01 0.01 20 6 0.05 -0.02 -0.04 -0.07 -0.00 -0.11 0.01 0.00 0.05 21 6 0.01 -0.04 -0.15 -0.07 -0.02 -0.18 -0.01 0.00 0.02 22 6 -0.01 -0.06 -0.17 -0.04 0.00 -0.13 -0.02 -0.01 -0.01 23 1 -0.04 -0.07 -0.24 -0.04 -0.01 -0.17 -0.03 -0.01 -0.01 24 1 -0.01 -0.04 -0.20 -0.08 -0.04 -0.26 -0.00 0.01 0.05 25 8 0.08 0.00 0.05 -0.08 -0.01 -0.11 0.03 0.03 0.12 26 6 0.11 0.05 0.18 0.01 0.03 0.26 -0.01 0.00 -0.07 27 1 0.15 0.08 0.31 0.03 0.05 0.40 -0.00 0.01 -0.07 28 1 0.21 -0.03 0.15 0.28 0.05 0.27 -0.15 -0.08 -0.11 29 1 -0.01 0.12 0.17 -0.22 0.04 0.38 0.07 0.06 -0.18 30 1 0.10 -0.02 0.08 -0.05 0.03 0.01 0.01 -0.01 0.01 31 1 0.06 -0.05 0.04 -0.02 0.07 0.09 -0.02 -0.04 -0.06 32 1 0.01 -0.05 0.01 -0.01 0.07 0.11 0.01 -0.00 0.06 33 8 0.09 -0.12 0.02 0.02 -0.03 0.08 -0.01 -0.09 0.02 34 1 0.12 -0.15 -0.01 0.02 -0.05 0.08 0.00 -0.16 0.03 7 8 9 A A A Frequencies -- 124.8649 134.8670 167.9020 Red. masses -- 5.2945 6.0996 4.8852 Frc consts -- 0.0486 0.0654 0.0811 IR Inten -- 3.3820 1.8896 3.3463 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.05 0.04 -0.09 0.01 -0.03 -0.00 2 6 -0.05 0.06 0.09 -0.01 -0.08 0.04 -0.03 0.07 0.03 3 6 -0.01 -0.00 0.10 -0.01 -0.07 0.11 -0.00 0.04 0.04 4 6 0.05 -0.07 0.07 -0.05 0.04 0.13 0.03 0.01 0.02 5 6 0.06 -0.10 0.03 -0.06 0.07 0.09 0.06 -0.05 0.00 6 6 0.01 -0.08 0.02 -0.06 -0.03 0.05 0.06 -0.03 0.01 7 6 -0.02 -0.06 0.05 -0.04 -0.12 0.06 0.04 -0.01 0.02 8 6 -0.03 -0.03 0.09 -0.01 -0.14 0.08 0.02 0.03 0.04 9 1 -0.06 -0.01 0.12 0.01 -0.22 0.09 0.01 0.06 0.04 10 1 -0.05 -0.06 0.04 -0.03 -0.18 0.03 0.03 -0.02 0.02 11 7 -0.03 -0.01 -0.03 -0.08 -0.03 -0.05 0.04 0.01 -0.02 12 8 -0.10 -0.03 -0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.03 13 8 -0.02 0.09 -0.06 0.03 -0.06 -0.13 0.05 0.07 -0.04 14 1 0.11 -0.14 -0.00 -0.09 0.17 0.09 0.08 -0.09 -0.00 15 1 0.08 -0.09 0.07 -0.07 0.13 0.15 0.05 0.00 0.02 16 1 -0.10 0.06 0.08 -0.12 -0.09 0.02 -0.05 0.08 0.04 17 6 0.02 0.07 -0.16 0.07 0.04 0.02 -0.11 -0.16 0.03 18 6 -0.03 0.07 -0.19 0.06 0.04 0.05 -0.08 -0.18 -0.02 19 6 -0.04 0.06 -0.09 0.04 0.03 0.03 -0.03 -0.15 -0.04 20 6 -0.00 0.04 0.05 0.04 -0.01 -0.02 -0.04 -0.08 0.01 21 6 0.03 0.02 -0.02 0.06 -0.00 0.01 -0.11 -0.08 -0.01 22 6 0.03 0.04 -0.12 0.08 0.02 0.03 -0.13 -0.13 0.00 23 1 0.06 0.04 -0.11 0.09 0.01 0.01 -0.17 -0.12 0.01 24 1 0.05 0.00 0.03 0.07 -0.02 -0.00 -0.13 -0.03 -0.02 25 8 0.00 0.04 0.27 -0.01 -0.05 -0.13 0.09 0.04 0.06 26 6 -0.06 -0.10 -0.07 0.04 -0.06 0.04 0.01 0.25 -0.06 27 1 -0.09 -0.11 0.03 -0.00 -0.09 -0.02 0.18 0.36 -0.00 28 1 -0.25 -0.34 -0.18 0.16 0.06 0.09 -0.14 0.15 -0.10 29 1 0.12 0.04 -0.33 0.00 -0.17 0.17 -0.08 0.39 -0.16 30 1 -0.07 0.06 -0.09 0.03 0.03 0.03 -0.00 -0.16 -0.06 31 1 -0.06 0.09 -0.27 0.06 0.06 0.07 -0.07 -0.23 -0.04 32 1 -0.03 0.09 -0.00 0.03 -0.03 -0.29 0.13 -0.13 -0.11 33 8 0.17 -0.05 0.04 0.10 0.31 -0.11 0.07 0.21 -0.02 34 1 0.23 -0.12 -0.02 0.12 0.39 -0.16 0.10 0.18 -0.06 10 11 12 A A A Frequencies -- 202.3424 219.3261 234.4571 Red. masses -- 4.3905 2.1161 6.0545 Frc consts -- 0.1059 0.0600 0.1961 IR Inten -- 15.9680 2.2083 7.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 -0.02 -0.07 0.06 0.02 0.04 2 6 -0.08 0.15 0.04 -0.00 -0.01 -0.04 0.03 -0.04 0.08 3 6 -0.10 0.14 -0.01 0.01 -0.02 0.01 0.07 -0.16 -0.04 4 6 -0.07 0.07 -0.04 0.01 -0.02 0.02 0.08 -0.12 -0.07 5 6 0.01 -0.13 -0.10 0.01 0.00 0.05 -0.06 0.11 -0.08 6 6 0.02 -0.17 -0.11 0.02 0.02 0.06 -0.15 0.21 -0.06 7 6 -0.01 -0.07 -0.09 0.03 0.01 0.05 -0.11 0.06 -0.08 8 6 -0.10 0.09 -0.04 0.04 -0.00 0.02 0.02 -0.17 -0.07 9 1 -0.14 0.17 -0.01 0.05 0.00 0.01 0.04 -0.30 -0.06 10 1 -0.00 -0.09 -0.10 0.04 0.03 0.06 -0.16 0.08 -0.09 11 7 -0.03 -0.06 -0.00 0.02 0.02 0.00 -0.06 0.03 -0.00 12 8 0.01 0.05 0.05 -0.04 -0.02 -0.03 0.13 -0.02 0.03 13 8 -0.14 -0.01 0.08 0.08 0.04 -0.05 -0.10 -0.15 0.07 14 1 0.07 -0.20 -0.13 -0.00 -0.01 0.07 -0.05 0.19 -0.10 15 1 -0.09 0.10 -0.03 0.00 -0.03 0.02 0.18 -0.21 -0.08 16 1 -0.09 0.22 0.06 -0.04 -0.02 -0.05 0.03 0.03 0.10 17 6 0.00 -0.02 -0.04 -0.02 -0.01 -0.08 0.02 0.01 -0.01 18 6 0.03 -0.01 0.05 -0.03 0.01 0.01 -0.03 0.03 -0.00 19 6 0.05 0.00 0.09 -0.03 0.01 0.09 -0.06 0.00 0.01 20 6 0.04 -0.01 0.04 -0.04 0.00 0.06 -0.06 -0.01 0.02 21 6 0.04 -0.00 0.07 -0.01 -0.00 0.06 -0.02 -0.02 0.01 22 6 0.02 -0.02 0.01 -0.01 -0.01 -0.04 0.01 0.00 -0.01 23 1 0.02 -0.02 0.00 -0.01 -0.01 -0.05 0.03 -0.00 -0.01 24 1 0.04 0.01 0.09 0.00 -0.01 0.10 -0.01 -0.05 0.02 25 8 0.02 -0.03 -0.08 -0.04 0.00 -0.04 -0.04 0.01 0.01 26 6 0.04 -0.02 -0.00 -0.05 0.09 -0.00 -0.08 0.13 -0.01 27 1 -0.03 -0.08 -0.31 -0.10 0.04 -0.49 -0.01 0.17 -0.12 28 1 0.06 0.29 0.13 -0.12 0.56 0.18 -0.15 0.23 0.03 29 1 0.11 -0.28 0.22 0.04 -0.25 0.30 -0.10 0.09 0.05 30 1 0.06 0.01 0.14 -0.03 0.02 0.14 -0.08 0.00 0.02 31 1 0.04 -0.01 0.08 -0.03 0.04 0.02 -0.05 0.07 -0.01 32 1 0.06 -0.00 -0.02 -0.01 -0.00 -0.04 0.02 0.00 -0.04 33 8 0.17 0.03 0.05 0.04 -0.10 -0.05 0.27 0.07 0.11 34 1 0.26 -0.23 -0.01 0.07 -0.28 -0.04 0.38 -0.14 0.00 13 14 15 A A A Frequencies -- 254.6802 272.5395 287.4843 Red. masses -- 1.4769 1.8044 2.0821 Frc consts -- 0.0564 0.0790 0.1014 IR Inten -- 20.0279 134.6316 60.3719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.03 -0.02 -0.00 -0.02 0.00 -0.00 2 6 -0.01 0.01 0.03 0.05 -0.10 0.00 -0.06 0.12 -0.01 3 6 0.00 -0.01 0.01 -0.00 0.01 0.03 -0.02 0.01 -0.06 4 6 0.02 -0.01 -0.00 -0.01 0.06 0.02 -0.02 -0.06 -0.05 5 6 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.03 0.02 6 6 -0.01 0.03 -0.01 0.03 -0.07 -0.04 -0.03 0.06 0.06 7 6 -0.01 0.00 -0.01 -0.00 -0.04 -0.02 0.02 0.04 0.02 8 6 -0.00 -0.02 0.00 -0.04 0.04 0.03 0.05 -0.02 -0.06 9 1 0.00 -0.04 0.01 -0.07 0.06 0.05 0.10 -0.05 -0.09 10 1 -0.02 -0.00 -0.01 -0.02 -0.06 -0.03 0.07 0.05 0.04 11 7 0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.02 0.02 12 8 0.03 0.01 0.00 0.02 0.03 0.01 -0.04 -0.04 -0.02 13 8 -0.01 -0.01 0.01 -0.03 0.00 0.02 0.05 0.01 -0.03 14 1 0.01 0.01 -0.02 0.00 0.07 -0.02 -0.02 -0.11 0.04 15 1 0.04 -0.02 -0.00 -0.03 0.14 0.05 -0.02 -0.15 -0.08 16 1 0.00 0.02 0.03 0.08 -0.19 -0.02 -0.08 0.22 0.02 17 6 -0.02 -0.01 0.01 0.05 0.03 -0.02 -0.04 -0.03 -0.05 18 6 0.00 -0.02 -0.03 -0.00 0.04 -0.01 -0.00 -0.03 0.00 19 6 0.02 -0.01 -0.05 -0.04 -0.00 0.01 0.03 0.01 0.06 20 6 0.02 0.01 -0.02 -0.03 -0.03 0.01 0.02 0.02 0.03 21 6 -0.01 0.01 -0.06 0.01 -0.04 0.01 0.00 0.03 0.06 22 6 -0.03 -0.01 -0.05 0.05 0.00 -0.01 -0.03 -0.01 0.01 23 1 -0.05 -0.01 -0.07 0.08 -0.00 -0.02 -0.05 0.00 0.02 24 1 -0.01 0.03 -0.05 0.02 -0.07 0.01 -0.00 0.05 0.07 25 8 0.04 0.01 0.07 -0.03 -0.02 0.01 0.00 -0.00 -0.06 26 6 0.04 -0.06 0.01 -0.06 0.09 -0.00 0.03 -0.04 -0.00 27 1 -0.11 -0.18 -0.46 0.03 0.15 -0.01 0.03 -0.03 0.18 28 1 -0.04 0.34 0.17 -0.11 0.10 -0.01 0.11 -0.19 -0.06 29 1 0.26 -0.42 0.25 -0.12 0.14 -0.01 -0.03 0.06 -0.08 30 1 0.03 -0.01 -0.07 -0.08 0.01 0.01 0.06 0.01 0.09 31 1 0.01 -0.05 -0.03 -0.02 0.09 -0.01 0.01 -0.05 0.02 32 1 -0.01 -0.00 0.04 -0.04 0.01 0.00 -0.00 0.00 0.04 33 8 -0.06 0.04 0.03 0.02 -0.08 0.00 0.07 -0.07 0.05 34 1 -0.10 0.46 -0.02 -0.04 0.85 -0.16 0.06 0.79 -0.17 16 17 18 A A A Frequencies -- 308.4484 323.8529 396.4434 Red. masses -- 4.6938 4.8776 7.0221 Frc consts -- 0.2631 0.3014 0.6502 IR Inten -- 6.0087 2.7681 3.1637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.05 0.02 -0.06 0.08 -0.16 0.01 0.05 2 6 -0.03 -0.17 0.03 0.10 -0.16 -0.06 -0.21 -0.11 0.07 3 6 -0.04 -0.08 0.08 -0.00 -0.02 -0.18 -0.22 -0.11 -0.04 4 6 0.02 0.04 0.03 -0.12 0.02 -0.10 -0.18 -0.06 -0.11 5 6 0.02 0.05 -0.06 -0.09 -0.01 0.05 -0.14 -0.05 -0.05 6 6 0.07 -0.01 -0.07 0.05 -0.10 0.06 0.06 0.03 0.01 7 6 -0.02 -0.04 0.00 0.09 0.02 0.01 -0.04 -0.04 0.06 8 6 -0.04 -0.01 0.10 0.02 0.11 -0.13 -0.09 -0.05 0.01 9 1 -0.07 0.02 0.12 0.05 0.25 -0.18 -0.00 0.02 -0.07 10 1 -0.12 -0.06 -0.04 0.19 0.10 0.07 -0.10 -0.07 0.03 11 7 0.09 0.04 -0.04 0.00 -0.04 0.04 0.14 0.07 -0.00 12 8 0.15 0.10 0.00 -0.14 -0.04 0.00 0.17 0.09 0.01 13 8 0.04 0.04 -0.00 0.06 0.05 -0.02 0.22 0.13 -0.07 14 1 0.00 0.11 -0.05 -0.22 0.05 0.15 -0.25 -0.13 0.06 15 1 0.08 0.14 0.08 -0.28 0.09 -0.12 -0.14 -0.05 -0.10 16 1 -0.03 -0.27 -0.00 0.30 -0.22 -0.05 -0.18 -0.07 0.09 17 6 -0.11 -0.10 -0.05 0.01 -0.01 0.12 0.03 0.12 -0.02 18 6 -0.06 -0.09 -0.00 -0.01 -0.02 0.05 0.06 0.12 -0.03 19 6 0.04 0.04 0.05 -0.02 0.00 -0.09 -0.02 0.01 -0.01 20 6 0.00 0.15 0.02 -0.03 0.06 -0.07 0.03 -0.12 0.02 21 6 -0.05 0.16 0.04 -0.03 0.05 -0.08 0.02 -0.11 0.02 22 6 -0.15 0.04 0.00 -0.03 0.04 0.04 0.09 0.00 -0.03 23 1 -0.28 0.07 0.02 -0.09 0.05 0.05 0.23 -0.03 -0.07 24 1 -0.06 0.21 0.05 -0.04 0.06 -0.11 0.03 -0.14 0.02 25 8 -0.07 0.09 -0.07 -0.04 0.06 0.08 0.08 -0.11 0.00 26 6 -0.00 -0.14 0.02 -0.04 -0.03 0.02 0.06 0.04 -0.02 27 1 -0.15 -0.22 0.20 -0.13 -0.09 -0.10 0.16 0.10 -0.05 28 1 0.16 -0.28 -0.03 -0.06 0.05 0.06 -0.01 0.07 -0.01 29 1 0.05 -0.12 -0.03 0.07 -0.13 0.06 -0.01 0.07 -0.01 30 1 0.18 0.02 0.07 0.03 -0.02 -0.15 -0.18 0.04 0.01 31 1 -0.04 -0.16 -0.01 -0.00 -0.02 0.07 0.04 0.16 -0.03 32 1 -0.07 -0.14 -0.15 -0.02 -0.07 0.01 -0.32 0.05 -0.04 33 8 0.11 -0.00 -0.02 0.17 0.05 0.13 -0.00 0.08 0.12 34 1 0.18 0.03 -0.14 0.27 -0.07 0.02 0.09 -0.14 0.04 19 20 21 A A A Frequencies -- 416.5795 431.1867 434.2847 Red. masses -- 3.5709 2.6414 3.3699 Frc consts -- 0.3651 0.2893 0.3745 IR Inten -- 4.2149 27.4002 15.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.07 0.01 -0.03 -0.01 0.02 -0.05 -0.05 2 6 -0.05 0.03 -0.02 0.00 -0.04 -0.00 -0.05 0.03 -0.01 3 6 -0.06 0.05 0.04 -0.10 0.17 0.04 -0.03 -0.02 0.01 4 6 -0.03 0.01 0.02 0.02 -0.07 -0.02 -0.08 0.10 0.03 5 6 0.02 -0.06 -0.02 -0.01 0.00 -0.00 0.04 -0.13 -0.04 6 6 -0.02 0.06 0.01 -0.07 0.14 0.04 0.00 0.00 -0.00 7 6 -0.02 -0.01 0.01 0.08 -0.16 -0.04 -0.08 0.11 0.04 8 6 -0.00 -0.04 0.02 -0.05 0.08 0.02 0.04 -0.13 -0.01 9 1 0.05 -0.15 -0.00 0.07 -0.14 -0.04 0.07 -0.18 -0.03 10 1 -0.01 -0.08 -0.02 0.28 -0.56 -0.14 -0.18 0.26 0.07 11 7 0.00 0.03 -0.00 -0.02 0.06 0.01 0.01 0.01 -0.00 12 8 0.04 0.01 -0.01 0.01 -0.01 -0.00 0.04 0.01 -0.00 13 8 0.02 0.00 -0.01 0.03 -0.02 -0.01 0.02 0.02 -0.01 14 1 0.09 -0.21 -0.06 0.08 -0.20 -0.05 0.10 -0.27 -0.06 15 1 0.03 -0.07 0.00 0.18 -0.37 -0.10 -0.11 0.18 0.05 16 1 -0.14 0.08 -0.01 0.13 -0.28 -0.06 -0.20 0.25 0.04 17 6 0.03 -0.01 0.07 0.02 -0.01 0.02 0.04 -0.02 0.06 18 6 0.06 0.03 0.27 0.00 -0.02 -0.04 0.01 -0.03 -0.04 19 6 -0.04 -0.04 -0.23 0.02 0.01 0.04 0.04 0.02 0.07 20 6 -0.03 0.01 -0.12 -0.00 0.01 -0.03 -0.01 0.02 -0.09 21 6 0.04 0.04 0.09 -0.00 0.00 -0.09 -0.00 -0.00 -0.19 22 6 -0.01 -0.00 -0.05 0.03 0.02 0.08 0.07 0.04 0.20 23 1 -0.06 -0.02 -0.15 0.03 0.04 0.17 0.08 0.09 0.42 24 1 0.08 0.08 0.30 -0.02 -0.01 -0.16 -0.03 -0.03 -0.32 25 8 -0.02 0.03 0.07 -0.02 0.01 0.02 -0.04 0.01 0.06 26 6 -0.04 0.00 0.01 -0.03 0.01 0.01 -0.07 0.01 0.02 27 1 -0.04 0.00 -0.00 -0.03 0.01 -0.03 -0.06 0.01 -0.07 28 1 -0.08 -0.00 0.01 -0.05 0.03 0.02 -0.11 0.08 0.04 29 1 0.00 0.01 -0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.05 30 1 -0.03 -0.07 -0.37 0.06 0.01 0.09 0.12 0.03 0.18 31 1 0.12 0.08 0.56 -0.01 -0.03 -0.10 -0.01 -0.05 -0.13 32 1 0.03 -0.05 -0.10 0.01 -0.03 -0.03 0.03 -0.06 -0.07 33 8 0.05 -0.07 -0.08 0.01 -0.01 -0.02 0.03 -0.03 -0.05 34 1 0.05 0.04 -0.12 0.01 -0.01 -0.02 0.02 0.06 -0.08 22 23 24 A A A Frequencies -- 458.7570 476.9507 544.9234 Red. masses -- 4.1641 3.4815 7.6486 Frc consts -- 0.5163 0.4666 1.3381 IR Inten -- 17.3634 16.7341 10.4866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.09 -0.01 0.02 0.01 0.06 -0.01 -0.01 2 6 -0.04 0.06 -0.05 0.08 -0.14 -0.03 0.01 0.02 0.08 3 6 0.04 -0.07 0.01 -0.02 0.09 0.02 0.01 -0.01 0.05 4 6 0.06 -0.10 0.01 -0.05 0.15 0.03 0.09 0.04 -0.06 5 6 -0.05 0.12 0.03 0.10 -0.14 -0.04 0.01 0.08 -0.22 6 6 0.03 -0.05 -0.02 -0.04 0.07 0.02 -0.03 0.01 -0.13 7 6 0.02 -0.05 -0.01 -0.01 0.06 0.01 -0.14 -0.02 -0.20 8 6 -0.03 0.06 0.05 0.06 -0.08 -0.03 -0.13 -0.05 -0.03 9 1 -0.13 0.22 0.10 0.19 -0.34 -0.09 -0.25 -0.11 0.07 10 1 -0.02 -0.02 -0.01 0.05 -0.02 -0.01 -0.30 -0.07 -0.27 11 7 0.01 -0.02 -0.02 -0.02 0.03 0.01 0.06 -0.04 0.23 12 8 0.01 0.03 -0.00 -0.01 -0.03 -0.01 -0.23 -0.16 0.19 13 8 -0.02 -0.01 -0.00 -0.02 -0.02 0.01 0.31 0.14 0.09 14 1 -0.14 0.33 0.07 0.24 -0.40 -0.11 0.11 0.18 -0.32 15 1 0.06 -0.06 0.02 -0.04 0.13 0.03 0.22 0.09 -0.01 16 1 -0.11 0.05 -0.06 0.17 -0.27 -0.06 -0.06 0.06 0.08 17 6 -0.05 0.06 0.02 -0.03 0.06 0.00 0.04 -0.02 0.01 18 6 -0.07 0.07 0.08 -0.08 0.07 -0.01 -0.02 -0.01 0.00 19 6 -0.10 -0.01 0.02 -0.12 -0.01 0.03 -0.04 -0.03 0.01 20 6 -0.08 -0.08 -0.12 -0.06 -0.04 0.06 -0.04 0.02 0.02 21 6 -0.13 -0.07 -0.07 -0.10 -0.05 0.05 -0.00 -0.01 -0.00 22 6 -0.02 0.03 0.19 -0.04 0.01 -0.03 0.03 -0.00 -0.01 23 1 0.09 0.05 0.38 0.01 -0.01 -0.09 0.01 -0.00 -0.02 24 1 -0.11 -0.09 -0.04 -0.08 -0.11 0.03 0.01 -0.06 -0.02 25 8 0.12 0.06 0.03 0.09 0.06 -0.04 -0.00 0.07 -0.02 26 6 0.18 -0.04 -0.02 0.17 -0.04 -0.03 0.02 -0.01 -0.00 27 1 0.05 -0.12 -0.05 0.04 -0.11 0.02 -0.06 -0.06 0.02 28 1 0.20 -0.04 -0.02 0.25 -0.08 -0.05 0.08 -0.03 -0.01 29 1 0.30 -0.11 -0.02 0.24 -0.07 -0.04 0.07 -0.03 -0.01 30 1 -0.17 0.04 0.16 -0.23 0.01 0.01 -0.03 -0.03 -0.01 31 1 -0.06 0.12 0.17 -0.10 0.12 -0.05 -0.05 0.04 -0.02 32 1 -0.02 0.09 -0.06 -0.08 0.05 -0.01 0.08 -0.02 -0.02 33 8 0.08 -0.10 -0.06 0.03 -0.00 0.02 -0.01 -0.01 -0.06 34 1 0.11 0.04 -0.15 0.05 -0.03 -0.01 -0.07 0.02 0.02 25 26 27 A A A Frequencies -- 552.7839 579.7970 619.4517 Red. masses -- 2.7139 3.6507 5.5598 Frc consts -- 0.4886 0.7231 1.2570 IR Inten -- 44.5485 67.7365 34.4412 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.02 0.11 -0.06 0.06 -0.13 -0.16 -0.02 2 6 -0.01 0.06 0.01 0.03 0.03 0.08 -0.16 -0.05 0.05 3 6 -0.01 -0.00 -0.01 -0.00 0.01 -0.03 -0.08 -0.05 0.04 4 6 -0.03 -0.05 0.00 -0.04 -0.03 -0.03 0.05 0.02 -0.08 5 6 -0.05 -0.01 0.04 -0.04 -0.02 0.05 0.03 0.08 -0.13 6 6 -0.01 -0.02 0.01 -0.01 -0.02 0.03 0.11 0.06 -0.04 7 6 -0.02 -0.03 0.02 -0.03 -0.03 0.04 0.18 0.07 0.02 8 6 -0.03 -0.00 -0.00 -0.05 -0.01 -0.04 0.17 0.07 0.12 9 1 -0.06 0.05 0.01 -0.04 0.03 -0.05 0.21 0.22 0.05 10 1 -0.02 0.00 0.03 0.00 0.01 0.06 0.09 0.08 0.01 11 7 0.00 0.00 -0.02 -0.00 0.00 -0.02 0.04 0.02 -0.00 12 8 0.06 0.04 -0.01 0.06 0.03 0.00 -0.15 -0.05 -0.09 13 8 0.00 0.01 -0.03 -0.00 0.01 -0.04 -0.09 -0.08 0.12 14 1 -0.08 -0.01 0.06 -0.08 -0.04 0.09 0.03 0.04 -0.12 15 1 -0.05 -0.09 -0.02 -0.09 -0.06 -0.06 0.25 0.01 -0.03 16 1 -0.11 0.20 0.03 0.05 0.09 0.10 -0.31 0.24 0.11 17 6 0.10 0.01 0.19 0.10 -0.08 -0.15 0.09 0.02 -0.01 18 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.02 0.15 -0.00 -0.01 19 6 -0.06 -0.05 -0.01 -0.07 -0.11 0.07 -0.01 -0.16 0.02 20 6 -0.02 0.05 0.20 -0.14 0.01 -0.11 -0.07 -0.03 0.04 21 6 -0.01 -0.02 -0.03 0.04 -0.02 0.04 -0.07 -0.02 0.01 22 6 0.04 0.00 -0.03 0.12 0.01 -0.05 0.07 0.14 -0.02 23 1 -0.05 -0.06 -0.36 0.16 0.05 0.19 0.12 0.11 -0.09 24 1 -0.07 -0.17 -0.42 0.18 -0.15 0.38 -0.03 -0.19 -0.05 25 8 -0.02 0.09 -0.06 -0.03 0.21 -0.01 -0.02 0.08 -0.01 26 6 0.03 -0.01 -0.01 0.02 -0.01 0.00 -0.02 -0.01 0.01 27 1 -0.09 -0.08 0.03 -0.20 -0.14 0.08 -0.11 -0.06 0.03 28 1 0.13 -0.04 -0.02 0.14 -0.09 -0.03 0.05 -0.03 -0.00 29 1 0.08 -0.05 0.00 0.18 -0.07 -0.03 0.04 -0.04 0.00 30 1 -0.14 -0.13 -0.43 0.04 -0.05 0.39 -0.07 -0.16 -0.04 31 1 -0.13 -0.00 -0.37 -0.00 0.15 0.22 0.10 0.11 -0.08 32 1 0.11 -0.04 -0.03 0.14 -0.07 0.08 -0.22 -0.15 -0.12 33 8 0.02 -0.04 -0.06 -0.07 0.06 0.01 -0.02 0.03 0.03 34 1 -0.02 0.03 -0.02 -0.17 0.03 0.17 0.06 -0.02 -0.08 28 29 30 A A A Frequencies -- 630.2634 650.5752 683.6945 Red. masses -- 6.9816 7.1371 4.2966 Frc consts -- 1.6340 1.7798 1.1833 IR Inten -- 3.4457 17.1971 42.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.01 0.03 -0.00 -0.01 -0.01 -0.01 2 6 -0.03 -0.01 0.06 0.07 0.04 -0.07 0.01 -0.01 -0.02 3 6 -0.07 0.00 -0.14 0.07 0.04 -0.01 0.09 -0.17 -0.04 4 6 0.21 0.17 -0.28 0.01 -0.02 0.10 -0.03 0.08 0.04 5 6 0.30 0.13 0.13 0.00 -0.03 0.09 0.07 -0.13 -0.02 6 6 0.07 0.00 0.12 -0.08 -0.04 0.01 -0.04 0.05 0.01 7 6 -0.15 -0.15 0.26 -0.08 -0.02 -0.06 0.07 -0.16 -0.05 8 6 -0.25 -0.09 -0.14 -0.07 -0.02 -0.07 -0.06 0.10 0.02 9 1 -0.12 0.03 -0.25 -0.12 -0.12 -0.01 -0.28 0.51 0.12 10 1 -0.05 -0.09 0.32 -0.02 -0.02 -0.05 -0.02 0.03 0.00 11 7 0.01 0.01 -0.01 -0.04 -0.03 0.01 -0.16 0.30 0.08 12 8 -0.02 -0.01 -0.01 0.08 0.02 0.07 0.05 -0.09 -0.01 13 8 -0.04 -0.04 0.06 0.05 0.05 -0.08 0.05 -0.09 -0.03 14 1 0.19 0.03 0.23 0.06 0.03 0.04 0.02 0.00 -0.00 15 1 0.14 0.12 -0.32 -0.08 -0.03 0.07 -0.19 0.38 0.11 16 1 -0.03 0.08 0.09 0.12 -0.04 -0.09 -0.19 0.38 0.06 17 6 -0.00 0.02 0.01 0.03 0.09 -0.02 0.00 -0.00 -0.00 18 6 0.02 0.02 0.01 0.33 -0.03 -0.07 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.01 0.11 -0.28 0.03 -0.00 0.00 0.00 20 6 0.01 -0.01 0.02 -0.04 -0.08 0.02 -0.00 -0.00 -0.00 21 6 -0.03 0.00 -0.01 -0.32 0.05 0.06 0.00 0.00 0.00 22 6 -0.01 0.03 0.01 -0.11 0.32 -0.04 0.00 0.00 -0.00 23 1 -0.01 0.02 -0.02 -0.02 0.30 -0.04 0.00 0.00 -0.00 24 1 -0.04 0.00 -0.07 -0.29 -0.02 0.08 0.01 0.00 0.01 25 8 0.01 -0.03 0.00 -0.00 -0.07 0.01 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.06 -0.03 0.02 0.00 0.00 -0.00 27 1 0.03 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 28 1 -0.01 0.01 0.00 -0.09 -0.00 0.02 0.00 0.00 -0.00 29 1 -0.02 0.01 0.00 -0.09 -0.00 0.02 0.00 0.00 -0.00 30 1 -0.03 -0.00 -0.07 0.00 -0.25 0.06 -0.00 0.01 0.01 31 1 0.01 0.01 -0.03 0.31 0.02 -0.07 -0.01 0.01 0.00 32 1 -0.06 -0.04 -0.08 0.02 0.04 0.04 -0.02 -0.01 -0.00 33 8 0.01 -0.01 -0.05 0.02 0.00 -0.00 -0.01 0.01 0.02 34 1 0.02 -0.00 -0.06 0.05 0.01 -0.04 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 716.4421 723.2740 745.1718 Red. masses -- 4.6089 2.2014 6.3603 Frc consts -- 1.3938 0.6785 2.0809 IR Inten -- 69.4579 6.5911 14.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.11 0.06 0.06 -0.13 0.02 0.04 0.19 -0.02 2 6 0.05 0.04 0.24 0.05 -0.07 0.08 0.04 0.03 -0.10 3 6 -0.03 -0.00 0.01 0.02 -0.02 -0.00 0.11 -0.20 -0.06 4 6 -0.09 -0.04 -0.15 -0.02 0.03 0.02 -0.09 0.09 -0.03 5 6 -0.11 -0.05 -0.11 -0.02 0.02 0.02 0.00 -0.12 -0.09 6 6 0.08 -0.01 -0.01 -0.04 0.04 0.02 -0.10 0.30 0.06 7 6 0.03 0.01 0.09 0.04 -0.02 -0.04 -0.00 -0.13 0.06 8 6 0.03 -0.03 0.07 0.00 0.04 -0.03 -0.09 0.08 0.13 9 1 0.11 -0.01 0.00 -0.08 0.19 0.01 -0.11 0.13 0.14 10 1 -0.04 0.00 0.07 0.04 0.06 -0.01 -0.01 -0.39 -0.05 11 7 0.01 0.11 0.01 0.03 -0.09 -0.02 0.19 -0.24 -0.07 12 8 -0.03 -0.02 -0.09 -0.00 0.03 0.02 -0.07 0.07 -0.06 13 8 -0.01 -0.05 0.07 -0.01 0.03 -0.02 -0.03 0.05 0.11 14 1 -0.34 0.04 0.06 0.13 -0.26 -0.05 -0.01 -0.25 -0.05 15 1 -0.19 0.19 -0.09 0.13 -0.30 -0.07 -0.19 0.29 0.02 16 1 0.27 -0.38 0.14 -0.27 0.62 0.24 -0.05 0.11 -0.09 17 6 -0.00 0.01 0.03 0.02 -0.00 0.04 -0.01 0.03 0.04 18 6 0.00 -0.01 -0.03 -0.05 0.04 -0.03 0.04 -0.05 -0.02 19 6 0.02 -0.00 0.01 -0.03 0.07 0.02 0.05 -0.06 0.02 20 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.05 0.00 -0.00 -0.03 21 6 -0.10 0.05 0.03 -0.04 0.05 0.03 -0.00 -0.03 0.02 22 6 -0.09 0.06 -0.02 -0.04 0.06 -0.04 -0.02 -0.06 -0.01 23 1 -0.12 0.08 0.03 -0.09 0.07 -0.04 0.03 -0.07 -0.03 24 1 -0.10 0.13 0.10 -0.03 0.11 0.12 0.01 -0.01 0.08 25 8 0.02 -0.08 0.01 0.03 -0.10 0.02 -0.02 0.07 -0.01 26 6 0.02 -0.01 -0.00 0.05 -0.00 -0.01 -0.05 -0.00 0.01 27 1 0.10 0.04 -0.03 0.14 0.05 -0.04 -0.11 -0.04 0.03 28 1 -0.04 0.02 0.01 -0.02 0.03 0.00 -0.00 -0.02 0.00 29 1 -0.04 0.02 0.00 -0.02 0.03 -0.01 0.00 -0.02 0.00 30 1 0.01 0.01 0.08 -0.06 0.10 0.12 0.11 -0.06 0.05 31 1 0.01 -0.02 -0.02 -0.07 0.08 -0.05 0.06 -0.12 -0.04 32 1 0.26 0.08 0.02 0.04 -0.15 -0.06 0.06 0.22 0.09 33 8 0.01 -0.06 -0.18 -0.00 0.00 -0.05 0.01 -0.02 0.04 34 1 -0.23 0.01 0.16 -0.06 0.02 0.04 -0.00 0.01 0.04 34 35 36 A A A Frequencies -- 752.3187 771.7846 787.1588 Red. masses -- 3.8661 2.5597 3.5838 Frc consts -- 1.2892 0.8983 1.3083 IR Inten -- 45.8782 32.1339 196.5583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.06 -0.05 0.01 -0.02 0.17 0.00 2 6 -0.00 0.01 -0.14 -0.10 0.04 0.13 0.01 -0.09 0.11 3 6 -0.02 0.06 0.01 -0.01 -0.06 -0.00 -0.02 -0.02 0.01 4 6 0.01 -0.02 0.00 0.06 -0.03 0.00 -0.02 0.09 -0.07 5 6 -0.02 0.04 -0.00 0.09 -0.07 0.01 -0.02 0.08 -0.03 6 6 0.06 -0.06 -0.03 -0.07 0.06 0.03 -0.02 -0.05 0.01 7 6 -0.05 -0.00 0.03 0.05 0.05 -0.05 0.08 -0.01 0.02 8 6 -0.01 -0.05 0.04 0.02 0.07 -0.06 0.07 -0.01 0.01 9 1 -0.00 -0.10 0.04 0.13 -0.05 -0.13 0.01 0.28 0.01 10 1 -0.13 0.01 0.02 0.27 -0.11 -0.05 0.01 0.26 0.11 11 7 -0.01 0.07 0.01 -0.03 -0.08 -0.01 -0.08 -0.02 0.01 12 8 -0.01 -0.01 -0.04 0.02 -0.00 0.09 0.03 -0.02 0.14 13 8 0.02 -0.02 0.04 -0.03 0.03 -0.09 -0.04 0.01 -0.14 14 1 -0.01 0.01 -0.00 -0.08 0.37 0.07 0.18 -0.33 -0.14 15 1 0.07 -0.13 -0.03 -0.20 0.55 0.16 0.28 -0.37 -0.17 16 1 -0.07 0.06 -0.13 0.10 -0.35 0.05 -0.11 0.08 0.14 17 6 0.05 0.05 0.27 0.02 0.01 0.08 -0.05 0.06 0.02 18 6 -0.02 -0.03 -0.12 -0.01 0.01 -0.03 0.08 -0.00 -0.02 19 6 0.04 0.01 0.12 -0.00 0.02 0.04 0.08 -0.01 -0.01 20 6 -0.05 -0.04 -0.24 -0.02 -0.02 -0.08 0.03 -0.02 -0.02 21 6 0.03 0.01 0.12 0.03 0.00 0.04 -0.03 -0.09 0.03 22 6 -0.02 -0.04 -0.11 0.01 -0.00 -0.02 -0.03 -0.13 0.03 23 1 -0.07 -0.10 -0.42 -0.02 -0.03 -0.18 0.08 -0.16 -0.01 24 1 0.09 0.05 0.36 0.03 -0.01 0.03 -0.04 -0.04 0.03 25 8 0.00 0.03 0.02 0.00 0.00 0.01 -0.02 0.11 -0.01 26 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.07 -0.00 0.02 27 1 -0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.18 -0.07 0.05 28 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 29 1 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.04 0.01 30 1 0.10 0.06 0.37 -0.00 0.02 0.06 0.08 -0.01 -0.02 31 1 -0.07 -0.09 -0.39 -0.04 -0.01 -0.17 0.13 -0.15 -0.04 32 1 -0.01 0.03 0.01 -0.07 -0.07 -0.09 -0.11 0.20 -0.06 33 8 0.02 -0.02 0.04 0.01 -0.02 -0.07 0.02 -0.04 -0.06 34 1 0.09 -0.01 -0.07 0.01 -0.02 -0.07 -0.02 -0.01 -0.01 37 38 39 A A A Frequencies -- 803.8165 812.2423 819.6835 Red. masses -- 7.1768 1.4073 1.2724 Frc consts -- 2.7321 0.5470 0.5037 IR Inten -- 161.7886 5.3428 8.2880 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 2 6 0.02 0.07 -0.21 -0.04 0.06 0.01 -0.01 0.01 -0.00 3 6 0.02 0.04 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 4 6 0.02 0.03 -0.22 -0.01 0.03 0.02 0.00 0.00 0.01 5 6 -0.02 0.02 -0.21 -0.00 0.02 0.02 0.00 0.00 0.00 6 6 -0.05 -0.00 -0.00 -0.02 0.05 0.01 -0.01 0.01 0.00 7 6 0.01 -0.05 0.22 0.04 -0.08 -0.03 0.01 -0.01 -0.01 8 6 0.09 -0.04 0.28 0.04 -0.08 -0.03 0.01 -0.01 -0.01 9 1 0.14 0.03 0.25 -0.26 0.50 0.11 -0.04 0.08 0.01 10 1 -0.14 -0.12 0.16 -0.22 0.44 0.10 -0.04 0.08 0.02 11 7 -0.11 -0.07 0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.00 12 8 0.04 -0.04 0.24 -0.01 0.01 -0.01 -0.00 0.00 -0.00 13 8 -0.06 0.03 -0.22 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.13 0.13 -0.14 0.10 -0.16 -0.04 0.02 -0.01 -0.00 15 1 0.04 0.24 -0.14 0.05 -0.09 -0.01 0.00 0.00 0.01 16 1 0.06 0.04 -0.22 0.23 -0.47 -0.12 0.03 -0.08 -0.02 17 6 0.05 -0.05 -0.01 0.01 -0.01 0.01 0.01 0.00 0.02 18 6 -0.09 -0.04 0.03 -0.02 -0.01 -0.00 0.01 0.01 0.05 19 6 -0.08 -0.04 0.02 -0.02 -0.02 0.00 0.01 0.01 0.06 20 6 -0.03 0.03 0.02 -0.01 0.00 -0.02 0.00 0.01 0.02 21 6 0.04 0.10 -0.04 0.03 0.03 0.02 -0.02 -0.02 -0.10 22 6 0.03 0.13 -0.03 0.02 0.03 0.00 -0.01 -0.01 -0.07 23 1 -0.08 0.17 0.03 -0.04 0.02 -0.12 0.09 0.08 0.42 24 1 0.06 0.06 0.00 0.00 -0.02 -0.14 0.15 0.12 0.66 25 8 0.02 -0.11 0.01 0.00 -0.02 0.01 -0.00 -0.00 -0.01 26 6 0.07 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 27 1 0.18 0.07 -0.05 0.04 0.01 -0.02 0.01 0.01 0.02 28 1 -0.01 0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 29 1 -0.02 0.04 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 30 1 -0.02 -0.05 0.02 0.01 -0.01 0.06 -0.09 -0.08 -0.40 31 1 -0.13 0.08 0.05 -0.03 0.03 0.02 -0.07 -0.05 -0.32 32 1 0.15 -0.05 0.12 0.01 -0.02 0.01 -0.01 -0.01 -0.01 33 8 -0.02 0.03 0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 34 1 0.01 0.02 0.06 0.01 -0.00 -0.02 0.01 -0.00 -0.02 40 41 42 A A A Frequencies -- 835.7337 849.6575 852.7223 Red. masses -- 2.3535 1.8196 3.4299 Frc consts -- 0.9685 0.7739 1.4694 IR Inten -- 53.2785 73.2971 113.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 -0.02 0.02 0.00 -0.03 0.24 -0.04 2 6 0.05 -0.05 -0.04 -0.04 0.01 -0.00 0.03 -0.17 0.03 3 6 -0.06 0.16 0.03 -0.00 -0.03 -0.00 -0.09 0.10 0.04 4 6 0.04 -0.10 -0.04 0.00 0.02 0.02 0.04 -0.06 0.00 5 6 0.02 -0.06 -0.02 0.01 0.01 0.01 0.03 -0.03 0.02 6 6 -0.03 0.06 0.01 0.00 -0.01 -0.00 -0.01 0.03 0.01 7 6 0.01 -0.05 0.00 0.00 0.01 -0.01 0.03 0.00 -0.04 8 6 0.04 -0.08 0.01 -0.00 0.01 -0.01 0.01 -0.03 -0.07 9 1 -0.17 0.30 0.11 0.03 -0.03 -0.03 -0.06 0.16 -0.05 10 1 -0.19 0.27 0.08 0.04 -0.03 -0.01 0.00 0.19 0.03 11 7 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 12 8 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 13 8 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 14 1 -0.22 0.39 0.10 0.05 -0.05 -0.02 -0.10 0.26 0.09 15 1 -0.22 0.39 0.09 0.05 -0.04 0.00 -0.09 0.19 0.07 16 1 -0.09 0.28 0.04 -0.01 -0.09 -0.03 -0.36 0.40 0.15 17 6 -0.02 0.02 0.02 0.03 0.02 0.12 0.01 0.01 -0.01 18 6 0.06 0.06 -0.05 -0.03 -0.03 -0.08 -0.10 -0.14 0.05 19 6 0.04 0.07 -0.05 -0.03 -0.04 -0.11 -0.04 -0.15 0.04 20 6 0.03 -0.01 0.04 0.03 0.03 0.14 -0.02 0.04 -0.01 21 6 -0.07 -0.06 0.01 0.00 -0.00 -0.08 0.10 0.08 -0.03 22 6 -0.04 -0.08 0.01 0.00 0.01 -0.04 0.04 0.09 -0.02 23 1 0.05 -0.08 0.08 0.04 0.06 0.20 -0.06 0.11 -0.02 24 1 -0.07 0.00 0.10 0.11 0.07 0.36 0.12 0.02 -0.06 25 8 -0.01 0.05 -0.02 -0.01 -0.01 -0.03 0.01 -0.05 0.01 26 6 -0.03 -0.00 0.01 0.00 -0.00 -0.00 0.03 -0.00 -0.01 27 1 -0.09 -0.03 0.03 0.02 0.01 0.01 0.10 0.04 -0.03 28 1 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.02 0.02 0.00 29 1 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 30 1 -0.01 0.13 0.15 0.15 0.10 0.65 0.14 -0.21 -0.03 31 1 0.12 0.04 0.14 0.08 0.08 0.48 -0.13 -0.10 0.02 32 1 0.04 -0.08 0.00 -0.03 0.02 -0.03 -0.18 0.30 -0.04 33 8 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.03 0.01 34 1 -0.01 0.01 0.01 0.03 -0.01 -0.05 0.00 -0.01 -0.00 43 44 45 A A A Frequencies -- 950.6300 953.8264 978.6896 Red. masses -- 2.3208 1.7395 1.3824 Frc consts -- 1.2357 0.9324 0.7801 IR Inten -- 34.9290 7.6803 4.7457 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 -0.13 0.11 0.02 -0.06 -0.01 0.00 0.02 2 6 -0.07 -0.03 -0.01 -0.06 -0.01 -0.03 -0.00 0.00 -0.01 3 6 -0.07 -0.04 0.03 -0.06 -0.03 0.01 -0.00 -0.00 -0.00 4 6 0.01 -0.00 0.04 0.01 -0.00 0.04 0.00 -0.00 0.02 5 6 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.01 0.00 -0.02 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 0.02 0.01 0.01 0.02 0.01 0.02 -0.00 0.00 0.03 8 6 -0.01 0.01 -0.07 -0.01 0.01 -0.05 -0.00 -0.00 -0.02 9 1 0.07 0.09 -0.16 0.06 0.07 -0.12 -0.00 0.05 -0.03 10 1 0.13 0.03 0.05 0.10 0.01 0.04 0.05 -0.04 0.02 11 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 13 8 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 14 1 0.06 0.04 -0.06 0.06 0.04 -0.06 0.02 0.02 -0.05 15 1 0.10 0.03 0.08 0.09 0.03 0.08 0.03 0.01 0.04 16 1 -0.25 -0.18 -0.09 -0.18 -0.12 -0.08 0.01 0.01 -0.00 17 6 0.02 -0.03 -0.03 0.03 -0.00 0.04 0.00 0.01 0.02 18 6 0.01 0.01 0.02 -0.00 -0.00 -0.03 -0.03 -0.02 -0.13 19 6 0.01 0.03 -0.03 0.01 0.02 0.02 0.02 0.02 0.10 20 6 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 21 6 -0.08 -0.01 -0.06 -0.02 0.01 0.09 -0.00 -0.00 -0.03 22 6 0.00 0.01 0.11 -0.04 -0.03 -0.12 0.01 0.01 0.04 23 1 -0.15 -0.12 -0.57 0.14 0.12 0.70 -0.05 -0.04 -0.21 24 1 0.01 0.12 0.40 -0.14 -0.06 -0.44 0.03 0.02 0.13 25 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 28 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 1 0.04 0.05 0.10 -0.02 -0.00 -0.13 -0.13 -0.10 -0.55 31 1 -0.02 -0.02 -0.13 0.04 0.04 0.16 0.15 0.12 0.72 32 1 0.21 0.03 -0.04 0.13 0.02 -0.02 -0.01 -0.00 0.01 33 8 -0.04 0.00 0.12 -0.01 -0.00 0.05 0.01 -0.00 -0.01 34 1 -0.13 0.04 0.25 -0.07 0.02 0.14 0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 982.2376 983.5483 994.8732 Red. masses -- 1.3226 2.8407 1.2809 Frc consts -- 0.7518 1.6191 0.7470 IR Inten -- 5.7584 95.6913 0.2125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.06 -0.01 0.08 0.01 -0.00 -0.01 2 6 0.00 0.01 -0.00 0.05 0.01 -0.02 -0.01 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 4 6 -0.04 0.08 0.05 0.03 -0.07 0.16 0.01 -0.01 -0.01 5 6 0.04 -0.10 -0.06 -0.10 0.05 -0.19 -0.00 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 7 6 0.01 -0.02 0.03 0.01 -0.06 0.21 0.05 -0.09 -0.03 8 6 -0.01 0.01 -0.02 -0.06 0.02 -0.13 -0.04 0.09 0.03 9 1 0.04 -0.03 -0.06 0.12 0.07 -0.28 0.27 -0.59 -0.11 10 1 -0.00 0.10 0.08 0.23 0.09 0.33 -0.32 0.64 0.15 11 7 0.01 -0.01 -0.00 0.02 0.01 -0.00 0.00 -0.01 -0.00 12 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.30 0.67 0.09 0.26 -0.06 -0.46 0.01 -0.06 0.01 15 1 0.32 -0.54 -0.10 0.13 0.26 0.32 -0.04 0.07 0.01 16 1 0.03 -0.02 -0.01 0.11 0.11 0.02 -0.02 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.00 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 0.03 -0.01 -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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.00 0.00 0.02 0.01 0.02 0.14 -0.01 -0.00 -0.04 31 1 -0.00 -0.00 -0.02 -0.04 -0.04 -0.19 0.02 0.00 0.06 32 1 -0.00 -0.00 0.01 -0.05 -0.01 0.06 0.01 -0.00 -0.00 33 8 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.00 0.00 0.01 34 1 0.00 -0.00 -0.01 0.03 -0.01 -0.07 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 1026.7264 1040.3131 1058.0930 Red. masses -- 2.6981 7.2717 4.2875 Frc consts -- 1.6758 4.6368 2.8282 IR Inten -- 4.1583 133.6282 153.7296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 -0.05 -0.03 0.07 0.05 0.33 2 6 0.01 0.00 0.01 0.00 0.01 0.01 -0.14 -0.05 -0.19 3 6 0.01 0.01 -0.00 0.01 0.00 0.00 -0.17 -0.07 -0.08 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.08 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.09 0.03 0.08 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.04 -0.04 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 8 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 0.04 9 1 -0.01 -0.00 0.01 0.01 -0.03 -0.01 0.15 0.07 -0.07 10 1 -0.00 -0.00 0.00 0.01 0.03 0.02 -0.30 -0.10 -0.18 11 7 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 0.02 -0.01 12 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.05 13 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 14 1 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.21 0.10 -0.01 15 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.08 16 1 0.03 0.01 0.01 0.01 -0.02 0.00 -0.10 0.07 -0.16 17 6 0.03 -0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.02 -0.05 18 6 -0.14 -0.12 0.05 -0.17 0.02 0.03 -0.00 0.01 0.02 19 6 0.11 0.16 -0.05 -0.05 -0.05 0.02 0.00 0.01 -0.01 20 6 0.00 -0.00 0.00 0.20 -0.13 -0.02 -0.00 -0.00 -0.00 21 6 -0.14 -0.13 0.06 0.02 0.02 -0.01 -0.01 -0.00 0.00 22 6 0.10 0.15 -0.05 -0.01 0.11 -0.02 0.01 0.02 0.02 23 1 0.38 0.09 -0.09 -0.04 0.12 -0.00 -0.03 -0.01 -0.12 24 1 -0.02 -0.47 0.09 -0.03 0.18 -0.03 0.00 -0.03 0.03 25 8 0.01 0.00 -0.00 0.40 0.11 -0.11 0.02 0.00 -0.01 26 6 -0.01 0.01 0.00 -0.43 -0.12 0.12 -0.02 -0.01 0.01 27 1 -0.04 -0.01 0.01 -0.27 -0.04 0.07 -0.01 0.00 0.00 28 1 0.02 -0.01 -0.01 -0.26 -0.08 0.11 -0.01 -0.00 0.00 29 1 0.02 -0.01 0.00 -0.27 -0.09 0.04 -0.00 -0.00 -0.00 30 1 0.50 0.08 -0.12 -0.31 -0.01 0.06 0.01 0.02 0.02 31 1 -0.05 -0.40 0.08 -0.23 0.19 0.04 -0.03 -0.00 -0.10 32 1 -0.07 0.02 0.00 0.01 -0.04 -0.03 0.19 0.03 0.37 33 8 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.09 0.00 -0.14 34 1 0.03 -0.00 -0.05 -0.01 0.00 0.03 -0.29 0.06 0.39 52 53 54 A A A Frequencies -- 1108.1533 1122.9108 1132.4791 Red. masses -- 4.0532 1.5015 1.3643 Frc consts -- 2.9325 1.1155 1.0309 IR Inten -- 891.9250 56.2556 28.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.00 0.00 0.07 -0.02 -0.01 0.02 2 6 0.05 0.03 0.02 -0.02 -0.00 -0.07 -0.01 0.01 -0.01 3 6 0.04 0.01 0.02 0.02 -0.02 0.11 0.01 -0.00 0.01 4 6 -0.02 -0.03 0.08 0.02 0.03 -0.06 0.00 0.00 -0.00 5 6 -0.03 -0.02 -0.00 -0.03 -0.01 -0.04 -0.00 -0.00 -0.01 6 6 0.25 0.14 -0.03 0.00 -0.01 0.06 0.01 0.00 0.01 7 6 -0.01 -0.00 -0.01 0.02 0.02 -0.05 0.00 0.00 -0.01 8 6 -0.08 -0.02 -0.09 -0.05 -0.02 -0.04 -0.01 -0.00 -0.00 9 1 -0.12 -0.03 -0.07 -0.33 -0.19 0.20 -0.07 -0.05 0.05 10 1 -0.39 -0.15 -0.19 0.51 0.20 0.15 0.08 0.03 0.03 11 7 0.18 0.10 -0.02 0.00 -0.00 0.02 0.01 0.00 0.00 12 8 -0.08 -0.08 0.16 0.01 0.01 -0.02 -0.00 -0.00 0.00 13 8 -0.15 -0.04 -0.13 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 14 1 -0.45 -0.33 0.40 -0.32 -0.22 0.23 -0.05 -0.04 0.04 15 1 0.06 -0.00 0.12 0.33 0.15 0.06 0.05 0.02 0.02 16 1 0.05 0.02 0.02 -0.19 -0.06 -0.11 0.01 0.01 -0.01 17 6 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.05 0.01 -0.02 18 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.06 0.04 0.00 19 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.03 -0.05 0.00 20 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.04 -0.01 21 6 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.09 0.03 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.08 0.01 23 1 -0.00 0.01 0.02 -0.06 0.03 -0.01 0.33 -0.16 -0.05 24 1 0.01 0.00 -0.00 0.05 -0.09 0.01 -0.22 0.37 -0.02 25 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 27 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.11 0.04 -0.03 28 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.06 0.03 0.02 29 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.06 0.03 -0.01 30 1 -0.05 0.01 0.01 -0.08 0.03 0.01 0.53 -0.17 -0.09 31 1 0.02 -0.04 0.01 0.03 -0.05 -0.01 -0.22 0.47 -0.03 32 1 -0.03 -0.01 -0.06 0.10 -0.01 0.15 -0.07 0.02 0.03 33 8 -0.02 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 -0.01 34 1 0.09 -0.02 -0.13 -0.01 0.00 0.01 0.01 -0.01 -0.02 55 56 57 A A A Frequencies -- 1169.1406 1183.2978 1189.3054 Red. masses -- 1.2718 1.3030 1.7864 Frc consts -- 1.0243 1.0750 1.4887 IR Inten -- 1.2941 1298.6475 162.0992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.06 -0.07 -0.00 2 6 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.01 3 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.05 0.02 0.01 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.04 0.03 -0.02 -0.01 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.31 0.20 -0.25 -0.04 -0.03 0.03 10 1 0.00 0.00 0.00 -0.37 -0.14 -0.14 0.06 0.02 0.02 11 7 0.00 0.00 -0.00 -0.08 -0.05 0.02 0.01 0.00 0.00 12 8 -0.00 -0.00 0.00 0.02 0.02 -0.03 -0.00 -0.00 0.00 13 8 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.34 -0.25 0.28 0.00 0.01 -0.00 15 1 -0.00 -0.00 -0.00 0.50 0.20 0.19 -0.01 -0.00 -0.00 16 1 -0.00 0.00 -0.00 0.09 0.04 0.02 0.03 -0.00 -0.01 17 6 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.13 0.15 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.02 19 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.07 0.02 20 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.06 -0.04 -0.01 21 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 0.02 -0.01 22 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.03 -0.01 23 1 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.65 -0.11 -0.12 24 1 0.00 0.00 0.02 0.02 -0.03 0.00 -0.09 0.39 -0.05 25 8 0.01 0.01 0.06 0.00 -0.00 0.00 -0.05 0.01 0.01 26 6 -0.03 -0.02 -0.13 0.00 -0.00 -0.00 0.03 0.02 -0.01 27 1 0.06 0.05 0.28 0.01 0.01 -0.00 -0.09 -0.05 0.03 28 1 0.62 0.24 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 29 1 -0.55 -0.18 0.34 -0.00 0.00 -0.00 0.02 -0.00 0.01 30 1 0.01 -0.00 0.01 0.06 -0.03 -0.01 -0.15 -0.04 0.05 31 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.09 -0.42 0.05 32 1 -0.00 0.00 0.00 0.03 -0.01 0.02 0.04 -0.10 -0.10 33 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.14 0.04 0.21 58 59 60 A A A Frequencies -- 1198.3641 1203.6489 1234.5563 Red. masses -- 1.4922 1.5175 1.2349 Frc consts -- 1.2626 1.2953 1.1089 IR Inten -- 1.4584 26.3990 37.4142 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 0.02 -0.04 -0.01 0.01 -0.01 0.03 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 3 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 0.08 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.03 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 6 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 8 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.03 9 1 -0.04 -0.03 0.03 -0.04 -0.03 0.04 0.16 0.12 -0.17 10 1 0.03 0.02 0.01 0.04 0.02 0.02 -0.10 -0.04 -0.03 11 7 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.02 0.02 -0.02 0.02 0.01 -0.02 0.05 0.03 -0.04 15 1 -0.04 -0.02 -0.01 -0.03 -0.01 -0.01 -0.23 -0.09 -0.12 16 1 0.02 0.00 0.00 0.03 0.00 0.00 -0.37 -0.15 -0.09 17 6 -0.09 0.07 0.01 -0.07 0.08 0.00 -0.07 0.01 0.01 18 6 -0.03 0.05 -0.01 0.02 0.01 -0.01 0.00 0.03 -0.00 19 6 0.04 -0.05 0.00 -0.01 -0.03 0.01 0.01 -0.02 0.00 20 6 0.01 -0.03 0.00 -0.05 0.08 -0.00 -0.02 0.00 0.00 21 6 0.07 -0.03 -0.01 0.04 -0.04 -0.00 0.02 0.01 -0.01 22 6 -0.05 0.03 0.01 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 1 -0.26 0.09 0.04 -0.02 -0.01 0.01 0.17 -0.02 -0.04 24 1 0.18 -0.31 0.02 0.17 -0.41 0.04 0.05 -0.08 0.00 25 8 -0.01 -0.04 0.01 0.03 0.04 -0.01 0.01 -0.00 -0.00 26 6 -0.02 0.08 -0.01 0.01 -0.12 0.02 -0.01 -0.00 0.00 27 1 -0.35 -0.12 0.10 0.57 0.22 -0.16 0.02 0.01 -0.01 28 1 0.20 -0.11 -0.08 -0.28 0.16 0.11 -0.00 0.00 0.00 29 1 0.23 -0.09 0.02 -0.32 0.13 -0.03 -0.00 -0.00 -0.00 30 1 0.52 -0.16 -0.08 0.20 -0.07 -0.03 0.09 -0.04 -0.02 31 1 -0.12 0.31 -0.02 0.04 -0.05 -0.00 -0.00 0.04 -0.01 32 1 0.03 -0.08 -0.12 0.00 -0.07 -0.12 0.43 -0.07 0.38 33 8 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.00 -0.00 34 1 -0.12 0.03 0.19 -0.11 0.02 0.18 0.27 -0.05 -0.43 61 62 63 A A A Frequencies -- 1254.5659 1260.8636 1270.7628 Red. masses -- 3.4177 5.1154 1.5464 Frc consts -- 3.1694 4.7914 1.4713 IR Inten -- 438.7702 369.9267 62.5061 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.02 0.01 0.00 -0.01 -0.04 -0.02 0.04 2 6 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 3 6 -0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.12 0.03 0.12 4 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.01 0.00 -0.03 6 6 -0.00 -0.00 0.00 0.05 -0.02 0.20 -0.01 -0.01 0.02 7 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.03 -0.02 0.02 8 6 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.06 9 1 0.04 0.02 -0.04 -0.12 -0.08 0.08 0.19 0.14 -0.21 10 1 -0.02 -0.01 -0.01 -0.43 -0.16 -0.25 -0.20 -0.09 -0.05 11 7 0.00 -0.00 0.00 0.09 -0.06 0.40 0.00 -0.01 0.03 12 8 0.00 0.00 -0.00 0.05 0.07 -0.18 0.01 0.01 -0.02 13 8 -0.00 -0.00 -0.00 -0.13 -0.03 -0.16 -0.00 -0.00 -0.01 14 1 0.01 0.01 -0.00 0.34 0.27 -0.38 -0.07 -0.04 0.02 15 1 -0.01 -0.00 -0.01 0.12 0.05 0.04 -0.31 -0.12 -0.17 16 1 -0.10 -0.04 -0.03 0.06 0.03 0.03 -0.42 -0.20 -0.14 17 6 0.07 0.07 -0.03 -0.01 0.00 0.00 0.04 -0.01 -0.01 18 6 -0.07 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.00 19 6 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 20 6 0.27 -0.12 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 21 6 0.03 -0.14 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 22 6 -0.09 0.08 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 23 1 -0.41 0.16 0.06 0.03 -0.01 -0.01 -0.08 0.00 0.01 24 1 -0.05 0.10 -0.01 0.01 -0.02 0.00 -0.04 0.06 -0.00 25 8 -0.17 0.12 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.10 -0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 0.14 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.00 0.00 28 1 -0.28 0.13 0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.00 29 1 -0.29 0.13 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 30 1 -0.04 -0.03 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.00 31 1 -0.22 0.33 -0.02 0.00 -0.00 -0.00 0.00 -0.03 0.00 32 1 -0.13 0.14 0.28 0.09 -0.01 0.05 -0.35 0.03 -0.20 33 8 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.04 -0.00 -0.01 34 1 0.15 -0.03 -0.24 0.07 -0.01 -0.11 -0.27 0.05 0.42 64 65 66 A A A Frequencies -- 1297.5182 1333.4214 1336.0540 Red. masses -- 1.9760 2.0506 1.7041 Frc consts -- 1.9601 2.1481 1.7922 IR Inten -- 25.5260 330.5895 100.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.01 -0.02 0.01 0.01 0.01 -0.00 0.02 2 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.03 0.02 -0.03 4 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.00 6 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.03 -0.02 0.14 7 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.04 0.02 0.01 8 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.03 0.03 -0.06 9 1 0.01 0.01 -0.01 -0.12 -0.08 0.09 -0.34 -0.22 0.26 10 1 0.03 0.01 0.01 -0.11 -0.04 -0.04 -0.45 -0.18 -0.20 11 7 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.03 0.01 -0.12 12 8 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.04 13 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 0.00 0.04 14 1 0.01 0.01 0.00 0.05 0.04 -0.06 0.23 0.18 -0.26 15 1 -0.00 0.00 0.00 0.01 0.00 0.01 0.34 0.14 0.12 16 1 -0.00 -0.02 -0.02 -0.06 -0.03 -0.01 -0.26 -0.12 -0.06 17 6 0.09 0.15 -0.05 0.03 0.01 -0.01 -0.01 0.00 -0.00 18 6 0.01 -0.05 0.01 0.04 -0.11 0.01 -0.01 0.02 -0.00 19 6 -0.08 -0.00 0.02 -0.06 0.00 0.01 0.01 0.00 -0.00 20 6 -0.04 0.10 -0.01 0.10 0.18 -0.06 -0.02 -0.03 0.01 21 6 0.00 -0.04 0.01 -0.01 -0.05 0.01 0.00 0.01 -0.00 22 6 -0.06 -0.06 0.02 -0.11 0.01 0.02 0.02 -0.00 -0.00 23 1 -0.20 -0.03 0.05 0.50 -0.14 -0.09 -0.10 0.03 0.02 24 1 -0.05 0.08 -0.00 0.10 -0.36 0.05 -0.02 0.07 -0.01 25 8 0.06 -0.05 -0.00 0.01 -0.05 0.01 -0.00 0.01 -0.00 26 6 -0.04 0.02 0.00 -0.02 0.04 -0.00 0.00 -0.01 0.00 27 1 -0.09 -0.02 0.02 -0.08 -0.00 0.02 0.02 0.00 -0.00 28 1 0.12 -0.06 -0.03 0.10 -0.06 -0.04 -0.02 0.01 0.01 29 1 0.12 -0.05 -0.01 0.11 -0.05 0.01 -0.02 0.01 -0.00 30 1 0.20 -0.06 -0.03 -0.37 0.07 0.07 0.07 -0.01 -0.01 31 1 0.14 -0.41 0.03 -0.16 0.44 -0.05 0.04 -0.10 0.01 32 1 -0.47 0.32 0.42 0.12 -0.08 -0.08 -0.06 0.01 -0.03 33 8 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.16 -0.04 -0.26 -0.02 0.00 0.04 0.01 -0.01 -0.02 67 68 69 A A A Frequencies -- 1356.0274 1374.1201 1376.2467 Red. masses -- 3.9886 1.5535 2.0543 Frc consts -- 4.3212 1.7282 2.2925 IR Inten -- 4256.8253 24.3317 126.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.06 0.04 0.04 -0.03 -0.01 -0.06 2 6 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.02 0.02 -0.05 3 6 0.04 0.02 -0.00 -0.01 -0.01 0.03 -0.04 -0.07 0.20 4 6 -0.00 0.02 -0.07 -0.01 0.00 -0.02 -0.06 -0.01 -0.07 5 6 -0.03 -0.03 0.06 -0.00 -0.00 0.01 0.01 0.01 -0.00 6 6 -0.28 -0.16 0.05 -0.02 -0.01 0.02 0.06 -0.00 0.12 7 6 -0.04 -0.01 -0.04 -0.01 -0.00 -0.01 -0.02 0.00 -0.07 8 6 0.03 0.00 0.05 0.00 -0.00 -0.00 -0.02 -0.00 -0.03 9 1 0.37 0.23 -0.24 0.07 0.05 -0.06 0.18 0.14 -0.22 10 1 0.00 0.01 -0.02 0.01 0.01 -0.01 0.04 0.03 -0.05 11 7 0.29 0.16 -0.05 0.03 0.02 -0.01 -0.01 0.01 -0.07 12 8 -0.04 -0.03 0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.02 13 8 -0.05 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.01 14 1 0.07 0.05 -0.04 0.04 0.03 -0.03 0.22 0.16 -0.19 15 1 0.48 0.21 0.13 0.03 0.02 -0.00 -0.02 0.00 -0.06 16 1 -0.06 -0.03 -0.03 0.06 0.04 0.01 0.66 0.31 0.14 17 6 -0.02 -0.01 0.01 0.08 0.06 -0.03 -0.00 -0.01 0.01 18 6 0.00 -0.01 0.00 0.03 -0.03 -0.00 -0.00 0.00 0.00 19 6 0.02 -0.01 -0.00 -0.11 0.04 0.02 0.01 -0.00 -0.00 20 6 0.02 0.04 -0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 21 6 -0.01 0.02 -0.00 0.03 -0.09 0.01 -0.01 0.01 -0.00 22 6 -0.02 -0.00 0.01 -0.04 0.02 0.01 0.01 -0.00 -0.00 23 1 0.18 -0.05 -0.03 -0.16 0.05 0.02 0.01 0.00 0.01 24 1 0.08 -0.22 0.02 -0.13 0.34 -0.03 0.01 -0.02 0.00 25 8 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.01 -0.00 -0.04 -0.02 0.01 0.00 0.00 -0.00 28 1 0.02 -0.03 -0.01 0.01 0.02 0.01 -0.00 0.00 0.00 29 1 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.00 30 1 -0.14 0.02 0.03 0.31 -0.05 -0.06 -0.04 0.01 0.01 31 1 -0.06 0.17 -0.02 0.09 -0.18 0.01 -0.01 0.03 0.00 32 1 -0.16 0.04 -0.07 0.54 -0.39 -0.42 -0.01 0.10 0.28 33 8 -0.01 0.00 0.01 -0.01 -0.02 0.02 0.02 0.01 -0.01 34 1 0.07 -0.01 -0.10 0.02 -0.00 -0.03 -0.11 0.03 0.17 70 71 72 A A A Frequencies -- 1409.2696 1453.4440 1463.8981 Red. masses -- 1.5617 2.5103 1.9246 Frc consts -- 1.8274 3.1245 2.4301 IR Inten -- 21.8103 5.4811 342.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.11 -0.08 -0.01 -0.01 -0.03 -0.01 0.01 2 6 0.01 -0.02 0.05 0.00 -0.01 0.01 0.10 0.05 0.01 3 6 0.02 0.02 -0.06 0.00 0.00 -0.01 0.01 0.01 -0.02 4 6 0.01 0.01 0.01 0.01 0.00 0.00 -0.08 -0.02 -0.07 5 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.05 -0.06 0.12 6 6 -0.03 -0.01 -0.03 -0.02 -0.01 -0.01 0.11 0.08 -0.08 7 6 0.01 0.00 0.02 0.01 0.00 0.01 -0.03 -0.01 -0.04 8 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.06 -0.05 0.06 9 1 -0.05 -0.05 0.07 -0.03 -0.02 0.03 0.23 0.16 -0.19 10 1 -0.02 -0.01 0.01 -0.03 -0.01 -0.00 0.31 0.13 0.10 11 7 0.03 0.01 0.01 0.01 0.00 0.00 -0.03 -0.02 0.02 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 14 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.33 0.23 -0.22 15 1 0.07 0.03 0.03 -0.01 -0.00 -0.01 0.45 0.19 0.15 16 1 -0.12 -0.06 0.02 -0.01 -0.00 0.01 -0.37 -0.16 -0.13 17 6 0.02 -0.01 0.02 0.09 0.12 -0.04 0.00 0.00 -0.00 18 6 0.03 -0.02 -0.00 -0.12 0.07 0.01 -0.01 0.00 0.00 19 6 -0.04 0.02 0.00 0.08 -0.11 0.00 0.01 -0.01 -0.00 20 6 -0.01 -0.00 0.00 0.10 0.08 -0.04 0.00 0.00 -0.00 21 6 0.03 -0.04 0.00 -0.13 0.08 0.01 -0.00 0.00 0.00 22 6 -0.02 0.02 -0.00 0.10 -0.11 -0.00 0.01 -0.00 -0.00 23 1 0.04 0.02 0.01 -0.42 -0.00 0.10 -0.02 0.00 0.00 24 1 -0.04 0.15 -0.02 0.03 -0.37 0.06 -0.00 -0.00 0.00 25 8 0.01 0.00 -0.00 -0.03 -0.02 0.01 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 27 1 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.02 0.01 -0.00 28 1 0.01 0.02 0.01 -0.02 -0.13 -0.06 0.02 0.00 0.00 29 1 -0.00 0.02 -0.02 0.01 -0.10 0.11 0.02 -0.00 -0.01 30 1 0.11 -0.01 -0.02 -0.30 -0.05 0.07 -0.03 0.00 0.00 31 1 0.02 0.02 0.00 0.01 -0.35 0.06 -0.00 -0.01 0.00 32 1 0.30 0.10 0.72 0.45 -0.21 0.07 -0.11 -0.02 -0.09 33 8 0.05 0.02 -0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 34 1 -0.26 0.06 0.43 -0.06 0.02 0.10 -0.04 0.01 0.06 73 74 75 A A A Frequencies -- 1473.3773 1485.6360 1491.8133 Red. masses -- 1.1752 1.0449 4.2842 Frc consts -- 1.5030 1.3587 5.6176 IR Inten -- 10.9361 12.6108 45.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 0.05 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.18 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.07 0.01 0.11 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.18 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.10 -0.03 0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.02 -0.19 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.06 0.16 9 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.39 0.24 -0.21 10 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.35 0.18 0.00 11 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.09 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 13 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 14 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.19 -0.10 0.00 15 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.13 -0.03 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 -0.06 17 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 19 6 0.04 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 21 6 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 23 1 -0.09 0.04 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 24 1 -0.05 0.13 -0.01 -0.01 -0.00 -0.02 0.00 -0.01 0.00 25 8 -0.04 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 26 6 -0.09 -0.02 0.03 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 27 1 0.43 0.28 -0.16 0.15 0.13 0.69 0.03 0.02 -0.01 28 1 0.56 0.07 0.07 -0.35 0.33 0.10 -0.00 -0.04 -0.02 29 1 0.46 0.01 -0.32 0.40 -0.29 0.03 0.01 -0.04 0.03 30 1 -0.10 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 31 1 -0.04 0.06 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 32 1 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.03 33 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.03 76 77 78 A A A Frequencies -- 1497.1995 1537.7657 1553.1039 Red. masses -- 1.0620 2.2963 6.1938 Frc consts -- 1.4026 3.1993 8.8026 IR Inten -- 43.6362 177.7927 18.4922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.04 -0.04 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.04 0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.29 0.15 0.01 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.24 -0.13 0.05 6 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.02 0.01 7 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.34 0.18 0.00 8 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.30 -0.17 0.07 9 1 0.01 0.00 -0.00 0.01 -0.00 0.00 0.08 0.11 -0.30 10 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.28 -0.07 -0.30 11 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.03 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.21 15 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.32 -0.09 -0.27 16 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.06 17 6 0.00 0.01 -0.00 -0.09 0.11 0.00 -0.01 0.00 -0.00 18 6 -0.01 0.00 0.00 0.00 -0.13 0.02 -0.00 -0.01 0.00 19 6 0.02 -0.01 -0.00 0.14 0.01 -0.03 0.01 0.00 -0.00 20 6 -0.00 0.02 -0.00 -0.13 0.09 0.01 -0.01 0.01 0.00 21 6 -0.01 0.01 0.00 0.02 -0.12 0.02 0.00 -0.01 0.00 22 6 0.01 -0.01 0.00 0.11 0.01 -0.03 0.01 0.00 -0.00 23 1 -0.03 -0.00 0.01 -0.39 0.14 0.06 -0.02 0.01 0.00 24 1 0.01 -0.06 0.01 -0.19 0.41 -0.03 -0.01 0.03 -0.00 25 8 0.01 -0.02 0.00 0.04 -0.02 -0.00 0.00 -0.00 -0.00 26 6 0.02 -0.05 0.01 0.03 0.01 -0.01 0.00 0.00 -0.00 27 1 -0.35 -0.25 0.11 -0.10 -0.07 0.04 -0.01 -0.00 0.00 28 1 0.11 0.57 0.24 -0.18 -0.07 -0.04 -0.01 -0.00 -0.00 29 1 -0.05 0.45 -0.44 -0.14 -0.04 0.13 -0.01 -0.00 0.01 30 1 -0.05 0.00 0.01 -0.40 0.14 0.06 -0.03 0.01 0.00 31 1 -0.01 -0.01 0.00 -0.21 0.42 -0.03 -0.02 0.03 -0.00 32 1 0.02 -0.01 0.00 0.06 -0.03 0.01 -0.07 -0.00 -0.06 33 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 79 80 81 A A A Frequencies -- 1596.7999 1610.5788 1638.5347 Red. masses -- 5.4390 6.0830 5.5910 Frc consts -- 8.1708 9.2968 8.8440 IR Inten -- 2.9995 29.0549 104.3436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.01 0.04 0.02 -0.01 0.01 -0.01 -0.00 2 6 0.38 0.18 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.00 3 6 -0.32 -0.17 0.05 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 6 -0.09 -0.05 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 5 6 0.17 0.11 -0.07 0.01 0.00 -0.00 0.01 0.01 -0.00 6 6 -0.12 -0.06 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 6 0.09 0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.18 -0.12 0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.16 -0.06 -0.09 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 11 7 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 8 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 -0.12 0.22 -0.00 -0.00 0.01 -0.01 -0.01 0.01 15 1 -0.10 -0.06 0.04 0.01 0.00 0.01 0.00 -0.00 0.01 16 1 -0.47 -0.18 -0.26 0.01 0.00 0.00 -0.03 -0.01 -0.01 17 6 0.00 -0.00 -0.00 -0.20 -0.24 0.09 -0.18 0.09 0.03 18 6 -0.01 0.01 0.00 0.02 0.24 -0.05 0.18 -0.23 0.00 19 6 0.02 -0.01 -0.00 -0.14 -0.12 0.05 -0.28 0.14 0.04 20 6 -0.01 0.00 0.00 0.19 0.30 -0.10 0.15 -0.09 -0.02 21 6 0.01 -0.01 -0.00 -0.05 -0.26 0.06 -0.16 0.18 0.00 22 6 -0.01 0.00 0.00 0.19 0.09 -0.06 0.29 -0.11 -0.04 23 1 0.02 -0.01 -0.00 -0.26 0.21 0.02 -0.40 0.06 0.08 24 1 0.00 0.01 -0.00 -0.28 0.30 0.01 0.01 -0.29 0.05 25 8 -0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.01 0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.01 27 1 -0.00 -0.00 0.00 -0.09 -0.04 0.03 0.04 0.04 -0.02 28 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.10 0.03 0.02 29 1 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.08 0.01 -0.07 30 1 -0.02 0.00 0.00 0.10 -0.19 0.01 0.36 0.01 -0.08 31 1 -0.00 -0.01 0.01 0.22 -0.28 0.00 -0.03 0.40 -0.07 32 1 -0.22 -0.01 -0.11 -0.24 0.14 0.02 -0.02 0.02 0.02 33 8 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 34 1 -0.08 0.02 0.12 0.01 -0.00 -0.01 -0.01 0.01 0.02 82 83 84 A A A Frequencies -- 1645.1631 2977.8077 3018.1943 Red. masses -- 6.0219 1.0835 1.0330 Frc consts -- 9.6029 5.6610 5.5444 IR Inten -- 277.7043 118.7552 85.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.03 -0.07 0.02 0.00 0.00 -0.00 2 6 0.09 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.20 -0.11 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.30 0.15 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.26 -0.15 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.07 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.25 -0.13 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.26 0.15 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.16 -0.16 0.32 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.22 0.06 0.21 0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 0.06 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 8 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.11 0.13 -0.28 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.29 -0.08 -0.27 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.09 -0.03 -0.06 -0.01 -0.01 0.04 0.00 0.00 -0.00 17 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 25 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 27 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 0.28 -0.02 28 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.24 0.63 29 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.25 -0.43 -0.44 30 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 0.02 -0.04 0.38 0.86 -0.32 -0.00 -0.00 0.00 33 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3079.9444 3133.0691 3138.5567 Red. masses -- 1.1069 1.0865 1.1011 Frc consts -- 6.1866 6.2836 6.3906 IR Inten -- 47.3754 22.8572 26.8740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.01 0.03 -0.08 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 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.01 0.00 0.01 -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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.03 0.05 -0.12 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 -0.14 -0.29 0.93 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 25 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.02 -0.02 -0.09 -0.00 0.00 -0.00 0.03 -0.09 0.01 27 1 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.49 0.81 -0.04 28 1 -0.01 -0.27 0.65 -0.00 -0.00 0.00 0.01 0.06 -0.21 29 1 0.26 0.48 0.45 -0.00 -0.00 -0.00 0.09 0.13 0.15 30 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.00 0.00 -0.00 33 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3150.9032 3156.5709 3171.8713 Red. masses -- 1.0885 1.0893 1.0874 Frc consts -- 6.3673 6.3947 6.4457 IR Inten -- 29.9871 25.8108 7.0986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.01 -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 0.02 0.03 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.01 0.00 0.01 -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 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 10 1 -0.00 -0.00 0.01 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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.10 -0.02 -0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.23 -0.35 0.88 0.00 0.00 -0.01 -0.00 -0.00 0.00 16 1 -0.02 -0.04 0.13 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 0.05 0.02 -0.01 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.01 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.02 -0.08 0.02 0.00 0.00 -0.00 23 1 0.00 0.01 -0.00 0.19 0.94 -0.21 -0.01 -0.04 0.01 24 1 -0.00 -0.00 0.00 -0.12 -0.05 0.04 -0.01 -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 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 0.01 -0.02 0.00 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 0.01 0.04 -0.01 0.13 0.71 -0.16 31 1 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.61 -0.21 0.17 32 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 33 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 3185.8830 3195.3930 3203.3583 Red. masses -- 1.0941 1.0877 1.0918 Frc consts -- 6.5430 6.5437 6.6012 IR Inten -- 8.9026 4.6764 11.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.02 0.03 -0.07 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.02 0.00 0.03 -0.00 -0.00 -0.00 9 1 0.01 0.00 0.01 -0.25 -0.05 -0.33 0.04 0.01 0.05 10 1 0.00 0.00 -0.01 -0.22 -0.32 0.81 -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 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.61 0.12 0.76 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.06 0.14 16 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 -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 -0.06 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.01 -0.06 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.02 0.01 -0.01 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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.11 0.64 -0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.68 0.23 -0.18 0.02 0.01 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3206.7009 3214.6736 3800.5367 Red. masses -- 1.0911 1.0929 1.0664 Frc consts -- 6.6105 6.6545 9.0755 IR Inten -- 14.2881 3.8792 46.6427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 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 0.01 0.01 -0.03 -0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 -0.05 -0.01 -0.06 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.55 0.11 0.71 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.11 -0.15 0.38 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 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.08 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.13 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 0.90 0.31 -0.26 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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 33 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 34 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.81 0.15 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 272.09228 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2290.942441 14513.361530 15433.007485 X 0.999983 -0.005669 -0.000955 Y 0.005656 0.999895 -0.013363 Z 0.001030 0.013358 0.999910 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03781 0.00597 0.00561 Rotational constants (GHZ): 0.78777 0.12435 0.11694 Zero-point vibrational energy 688222.9 (Joules/Mol) 164.48921 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.41 24.35 56.86 90.69 121.13 (Kelvin) 155.16 179.65 194.04 241.57 291.13 315.56 337.33 366.43 392.12 413.63 443.79 465.95 570.39 599.37 620.38 624.84 660.05 686.23 784.02 795.33 834.20 891.25 906.81 936.03 983.68 1030.80 1040.63 1072.14 1082.42 1110.43 1132.55 1156.51 1168.64 1179.34 1202.43 1222.47 1226.88 1367.74 1372.34 1408.12 1413.22 1415.11 1431.40 1477.23 1496.78 1522.36 1594.39 1615.62 1629.38 1682.13 1702.50 1711.15 1724.18 1731.78 1776.25 1805.04 1814.10 1828.34 1866.84 1918.50 1922.28 1951.02 1977.05 1980.11 2027.62 2091.18 2106.22 2119.86 2137.50 2146.39 2154.14 2212.50 2234.57 2297.44 2317.26 2357.49 2367.02 4284.40 4342.51 4431.35 4507.79 4515.68 4533.45 4541.60 4563.62 4583.78 4597.46 4608.92 4613.73 4625.20 5468.12 Zero-point correction= 0.262130 (Hartree/Particle) Thermal correction to Energy= 0.280091 Thermal correction to Enthalpy= 0.281035 Thermal correction to Gibbs Free Energy= 0.213289 Sum of electronic and zero-point Energies= -935.710118 Sum of electronic and thermal Energies= -935.692157 Sum of electronic and thermal Enthalpies= -935.691213 Sum of electronic and thermal Free Energies= -935.758959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.760 68.593 142.584 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.702 Rotational 0.889 2.981 34.594 Vibrational 173.982 62.632 65.288 Vibration 1 0.593 1.987 7.416 Vibration 2 0.593 1.986 6.966 Vibration 3 0.594 1.981 5.283 Vibration 4 0.597 1.972 4.360 Vibration 5 0.601 1.960 3.791 Vibration 6 0.606 1.943 3.307 Vibration 7 0.610 1.928 3.024 Vibration 8 0.613 1.919 2.875 Vibration 9 0.625 1.882 2.459 Vibration 10 0.639 1.837 2.112 Vibration 11 0.647 1.812 1.965 Vibration 12 0.654 1.788 1.845 Vibration 13 0.665 1.755 1.698 Vibration 14 0.676 1.724 1.580 Vibration 15 0.685 1.697 1.489 Vibration 16 0.698 1.658 1.371 Vibration 17 0.708 1.628 1.291 Vibration 18 0.763 1.478 0.976 Vibration 19 0.780 1.434 0.904 Vibration 20 0.792 1.402 0.855 Vibration 21 0.795 1.396 0.845 Vibration 22 0.817 1.342 0.770 Vibration 23 0.834 1.301 0.718 Vibration 24 0.900 1.151 0.555 Vibration 25 0.908 1.134 0.538 Vibration 26 0.936 1.075 0.486 Vibration 27 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.783024D-98 -98.106225 -225.897931 Total V=0 0.291886D+23 22.465213 51.728064 Vib (Bot) 0.547375-113 -113.261715 -260.794737 Vib (Bot) 1 0.153597D+02 1.186381 2.731744 Vib (Bot) 2 0.122428D+02 1.087880 2.504937 Vib (Bot) 3 0.523564D+01 0.718970 1.655490 Vib (Bot) 4 0.327507D+01 0.515221 1.186340 Vib (Bot) 5 0.244447D+01 0.388185 0.893829 Vib (Bot) 6 0.190001D+01 0.278757 0.641861 Vib (Bot) 7 0.163475D+01 0.213451 0.491488 Vib (Bot) 8 0.150972D+01 0.178898 0.411927 Vib (Bot) 9 0.120107D+01 0.079570 0.183217 Vib (Bot) 10 0.984547D+00 -0.006763 -0.015573 Vib (Bot) 11 0.902124D+00 -0.044734 -0.103004 Vib (Bot) 12 0.838409D+00 -0.076544 -0.176249 Vib (Bot) 13 0.764627D+00 -0.116550 -0.268367 Vib (Bot) 14 0.708192D+00 -0.149849 -0.345041 Vib (Bot) 15 0.666104D+00 -0.176458 -0.406309 Vib (Bot) 16 0.613596D+00 -0.212118 -0.488419 Vib (Bot) 17 0.579113D+00 -0.237237 -0.546257 Vib (Bot) 18 0.450755D+00 -0.346059 -0.796831 Vib (Bot) 19 0.422601D+00 -0.374069 -0.861326 Vib (Bot) 20 0.403716D+00 -0.393924 -0.907043 Vib (Bot) 21 0.399863D+00 -0.398088 -0.916633 Vib (Bot) 22 0.371139D+00 -0.430464 -0.991179 Vib (Bot) 23 0.351573D+00 -0.453984 -1.045337 Vib (Bot) 24 0.289391D+00 -0.538515 -1.239976 Vib (Bot) 25 0.283135D+00 -0.548006 -1.261831 Vib (Bot) 26 0.262873D+00 -0.580254 -1.336085 Vib (Bot) 27 0.236217D+00 -0.626689 -1.443004 Vib (V=0) 0.204043D+08 7.309722 16.831258 Vib (V=0) 1 0.158678D+02 1.200516 2.764291 Vib (V=0) 2 0.127530D+02 1.105612 2.545766 Vib (V=0) 3 0.575946D+01 0.760382 1.750845 Vib (V=0) 4 0.381302D+01 0.581269 1.338421 Vib (V=0) 5 0.299508D+01 0.476409 1.096972 Vib (V=0) 6 0.246470D+01 0.391764 0.902070 Vib (V=0) 7 0.220950D+01 0.344294 0.792767 Vib (V=0) 8 0.209037D+01 0.320223 0.737340 Vib (V=0) 9 0.180099D+01 0.255512 0.588338 Vib (V=0) 10 0.160423D+01 0.205268 0.472647 Vib (V=0) 11 0.153142D+01 0.185094 0.426195 Vib (V=0) 12 0.147618D+01 0.169140 0.389458 Vib (V=0) 13 0.141359D+01 0.150325 0.346136 Vib (V=0) 14 0.136691D+01 0.135740 0.312554 Vib (V=0) 15 0.133288D+01 0.124792 0.287345 Vib (V=0) 16 0.129152D+01 0.111100 0.255818 Vib (V=0) 17 0.126510D+01 0.102124 0.235148 Vib (V=0) 18 0.117319D+01 0.069367 0.159724 Vib (V=0) 19 0.115467D+01 0.062458 0.143814 Vib (V=0) 20 0.114264D+01 0.057910 0.133342 Vib (V=0) 21 0.114023D+01 0.056991 0.131227 Vib (V=0) 22 0.112269D+01 0.050260 0.115728 Vib (V=0) 23 0.111123D+01 0.045804 0.105469 Vib (V=0) 24 0.107771D+01 0.032501 0.074837 Vib (V=0) 25 0.107460D+01 0.031247 0.071949 Vib (V=0) 26 0.106489D+01 0.027305 0.062873 Vib (V=0) 27 0.105299D+01 0.022424 0.051634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176412D+09 8.246528 18.988333 Rotational 0.810890D+07 6.908962 15.908473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002203 0.000000514 -0.000008837 2 6 -0.000002027 0.000004329 -0.000000987 3 6 0.000001487 -0.000000719 0.000001602 4 6 -0.000002904 -0.000001620 -0.000000266 5 6 0.000000374 -0.000001598 0.000002633 6 6 -0.000002958 -0.000001620 0.000000363 7 6 0.000004339 -0.000000756 0.000001844 8 6 -0.000000528 -0.000001562 -0.000002256 9 1 0.000001836 0.000000149 0.000002010 10 1 0.000000189 -0.000000772 0.000001522 11 7 0.000000629 -0.000001723 -0.000005160 12 8 -0.000000571 -0.000004098 0.000004747 13 8 -0.000001521 -0.000002704 0.000006676 14 1 -0.000003345 -0.000001906 0.000000244 15 1 -0.000002738 0.000001664 -0.000000708 16 1 -0.000000936 0.000001643 -0.000002124 17 6 0.000009866 0.000000680 0.000003911 18 6 -0.000007467 -0.000000711 0.000001609 19 6 0.000000637 -0.000003849 -0.000004074 20 6 0.000004480 0.000003592 0.000003937 21 6 -0.000006415 -0.000001445 -0.000002095 22 6 -0.000000434 0.000003513 -0.000000543 23 1 0.000000005 0.000003783 -0.000003083 24 1 0.000000681 0.000003048 -0.000000026 25 8 -0.000001881 0.000000405 -0.000000904 26 6 0.000000905 -0.000002558 0.000000759 27 1 -0.000001250 -0.000001221 -0.000000031 28 1 -0.000000193 0.000000725 -0.000001823 29 1 0.000000863 0.000001376 -0.000001339 30 1 -0.000000374 -0.000000884 0.000002151 31 1 0.000001888 0.000000651 0.000001460 32 1 0.000003448 0.000000673 -0.000000825 33 8 0.000005794 0.000001847 0.000004204 34 1 0.000000323 0.000001155 -0.000004591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009866 RMS 0.000002827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008871 RMS 0.000001584 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 --- 0.00054 0.00245 0.00288 0.00395 0.00555 Eigenvalues --- 0.01074 0.01110 0.01245 0.01307 0.01515 Eigenvalues --- 0.01710 0.01774 0.01826 0.01859 0.01965 Eigenvalues --- 0.01982 0.02066 0.02156 0.02418 0.02439 Eigenvalues --- 0.02615 0.02666 0.02728 0.02794 0.02827 Eigenvalues --- 0.03116 0.05758 0.06884 0.07888 0.08525 Eigenvalues --- 0.08564 0.10066 0.10624 0.10831 0.10933 Eigenvalues --- 0.11431 0.11611 0.11885 0.12280 0.12599 Eigenvalues --- 0.12664 0.12775 0.15217 0.15935 0.16507 Eigenvalues --- 0.17719 0.17979 0.18273 0.18482 0.18614 Eigenvalues --- 0.19250 0.19377 0.19644 0.19968 0.20409 Eigenvalues --- 0.20864 0.22009 0.25322 0.26490 0.26818 Eigenvalues --- 0.27409 0.28695 0.29893 0.30434 0.31603 Eigenvalues --- 0.32271 0.32468 0.32839 0.34042 0.34215 Eigenvalues --- 0.34913 0.35067 0.35218 0.35324 0.35544 Eigenvalues --- 0.35621 0.35797 0.35916 0.36158 0.36600 Eigenvalues --- 0.36711 0.37727 0.38579 0.39368 0.40482 Eigenvalues --- 0.43928 0.44384 0.45758 0.45926 0.46427 Eigenvalues --- 0.48615 0.51966 0.52361 0.53787 0.54388 Eigenvalues --- 0.57342 Angle between quadratic step and forces= 75.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031635 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84154 0.00000 0.00000 0.00001 0.00001 2.84155 R2 2.88022 -0.00000 0.00000 -0.00000 -0.00000 2.88022 R3 2.07373 -0.00000 0.00000 -0.00001 -0.00001 2.07372 R4 2.73118 -0.00000 0.00000 -0.00001 -0.00001 2.73117 R5 2.58271 0.00000 0.00000 -0.00000 -0.00000 2.58271 R6 2.05281 -0.00000 0.00000 0.00000 0.00000 2.05281 R7 2.75524 0.00000 0.00000 0.00000 0.00000 2.75524 R8 2.75281 0.00000 0.00000 -0.00000 -0.00000 2.75280 R9 2.56146 0.00000 0.00000 0.00000 0.00000 2.56147 R10 2.05048 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R11 2.70329 0.00000 0.00000 0.00000 0.00000 2.70330 R12 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R13 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 R14 2.57773 0.00000 0.00000 -0.00000 -0.00000 2.57773 R15 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R16 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R17 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 R18 2.41960 -0.00000 0.00000 -0.00000 -0.00000 2.41959 R19 2.41939 0.00000 0.00000 0.00002 0.00002 2.41941 R20 2.64942 -0.00001 0.00000 -0.00002 -0.00002 2.64940 R21 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R22 2.61279 0.00000 0.00000 0.00001 0.00001 2.61280 R23 2.04716 0.00000 0.00000 0.00001 0.00001 2.04716 R24 2.64861 -0.00000 0.00000 -0.00001 -0.00001 2.64861 R25 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R26 2.63171 0.00001 0.00000 0.00001 0.00001 2.63173 R27 2.57875 0.00000 0.00000 0.00001 0.00001 2.57876 R28 2.63959 0.00000 0.00000 0.00000 0.00000 2.63959 R29 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04239 R30 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R31 2.69781 0.00000 0.00000 -0.00000 -0.00000 2.69781 R32 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R33 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R34 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R35 1.82433 0.00000 0.00000 0.00001 0.00001 1.82434 A1 1.97897 -0.00000 0.00000 -0.00006 -0.00006 1.97891 A2 1.86280 -0.00000 0.00000 -0.00000 -0.00000 1.86280 A3 1.93730 0.00000 0.00000 0.00001 0.00001 1.93731 A4 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A5 1.93754 0.00000 0.00000 0.00002 0.00002 1.93756 A6 1.88425 0.00000 0.00000 0.00003 0.00003 1.88428 A7 2.28822 0.00000 0.00000 0.00002 0.00002 2.28824 A8 1.96067 -0.00000 0.00000 -0.00002 -0.00002 1.96065 A9 2.03326 -0.00000 0.00000 -0.00000 -0.00000 2.03325 A10 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A11 2.19965 -0.00000 0.00000 -0.00001 -0.00001 2.19965 A12 2.00281 0.00000 0.00000 0.00001 0.00001 2.00282 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14562 A14 2.05517 0.00000 0.00000 0.00000 0.00000 2.05518 A15 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A16 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A17 2.10558 -0.00000 0.00000 -0.00001 -0.00001 2.10558 A18 2.07043 0.00000 0.00000 0.00001 0.00001 2.07045 A19 2.05880 0.00000 0.00000 0.00001 0.00001 2.05880 A20 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A21 2.11250 -0.00000 0.00000 -0.00001 -0.00001 2.11249 A22 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A23 2.06402 0.00000 0.00000 0.00001 0.00001 2.06403 A24 2.09835 -0.00000 0.00000 -0.00000 -0.00000 2.09835 A25 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A26 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 A27 2.08617 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A28 2.10137 0.00000 0.00000 0.00001 0.00001 2.10138 A29 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A30 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A31 2.12358 0.00000 0.00000 0.00001 0.00001 2.12359 A32 2.10182 -0.00000 0.00000 -0.00002 -0.00002 2.10180 A33 2.05773 0.00000 0.00000 0.00001 0.00001 2.05773 A34 2.11384 -0.00000 0.00000 -0.00000 -0.00000 2.11384 A35 2.08942 0.00000 0.00000 0.00001 0.00001 2.08942 A36 2.07992 -0.00000 0.00000 -0.00000 -0.00000 2.07992 A37 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A38 2.11041 -0.00000 0.00000 -0.00001 -0.00001 2.11040 A39 2.07352 0.00000 0.00000 0.00001 0.00001 2.07353 A40 2.08551 -0.00000 0.00000 0.00000 0.00000 2.08552 A41 2.02202 -0.00000 0.00000 -0.00001 -0.00001 2.02201 A42 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A43 2.08332 -0.00000 0.00000 -0.00001 -0.00001 2.08331 A44 2.11601 0.00000 0.00000 0.00000 0.00000 2.11602 A45 2.08385 0.00000 0.00000 0.00001 0.00001 2.08386 A46 2.12669 -0.00000 0.00000 0.00000 0.00000 2.12669 A47 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A48 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A49 2.06380 0.00001 0.00000 0.00002 0.00002 2.06383 A50 1.84749 0.00000 0.00000 0.00000 0.00000 1.84749 A51 1.93998 0.00000 0.00000 0.00001 0.00001 1.93998 A52 1.93990 -0.00000 0.00000 -0.00000 -0.00000 1.93990 A53 1.91110 -0.00000 0.00000 -0.00001 -0.00001 1.91109 A54 1.91112 -0.00000 0.00000 -0.00000 -0.00000 1.91112 A55 1.91306 0.00000 0.00000 0.00000 0.00000 1.91307 A56 1.87364 -0.00000 0.00000 -0.00001 -0.00001 1.87363 D1 1.64855 0.00000 0.00000 -0.00004 -0.00004 1.64851 D2 -1.44159 0.00000 0.00000 0.00012 0.00012 -1.44147 D3 -2.59555 -0.00000 0.00000 -0.00007 -0.00007 -2.59563 D4 0.59749 -0.00000 0.00000 0.00009 0.00009 0.59758 D5 -0.54646 -0.00000 0.00000 -0.00004 -0.00004 -0.54650 D6 2.64658 0.00000 0.00000 0.00012 0.00012 2.64670 D7 -1.00971 -0.00000 0.00000 -0.00020 -0.00020 -1.00992 D8 2.14438 -0.00000 0.00000 -0.00023 -0.00023 2.14415 D9 -3.05209 0.00000 0.00000 -0.00017 -0.00017 -3.05226 D10 0.10200 0.00000 0.00000 -0.00019 -0.00019 0.10181 D11 1.18518 -0.00000 0.00000 -0.00021 -0.00021 1.18496 D12 -1.94391 -0.00000 0.00000 -0.00024 -0.00024 -1.94415 D13 3.07535 0.00000 0.00000 0.00050 0.00050 3.07585 D14 0.85741 0.00000 0.00000 0.00055 0.00055 0.85796 D15 -1.17188 0.00000 0.00000 0.00052 0.00052 -1.17136 D16 -3.11037 0.00000 0.00000 0.00018 0.00018 -3.11019 D17 0.02726 0.00000 0.00000 0.00019 0.00019 0.02745 D18 -0.02196 0.00000 0.00000 0.00002 0.00002 -0.02194 D19 3.11568 0.00000 0.00000 0.00003 0.00003 3.11570 D20 3.12971 -0.00000 0.00000 -0.00008 -0.00008 3.12963 D21 -0.00722 -0.00000 0.00000 -0.00006 -0.00006 -0.00728 D22 -0.00836 -0.00000 0.00000 -0.00009 -0.00009 -0.00845 D23 3.13790 -0.00000 0.00000 -0.00007 -0.00007 3.13783 D24 -3.12969 -0.00000 0.00000 0.00005 0.00005 -3.12964 D25 0.01876 0.00000 0.00000 0.00008 0.00008 0.01884 D26 0.00810 -0.00000 0.00000 0.00006 0.00006 0.00816 D27 -3.12664 0.00000 0.00000 0.00009 0.00009 -3.12655 D28 0.00411 0.00000 0.00000 0.00005 0.00005 0.00416 D29 -3.13587 0.00000 0.00000 0.00004 0.00004 -3.13583 D30 3.14097 0.00000 0.00000 0.00003 0.00003 3.14099 D31 0.00099 0.00000 0.00000 0.00002 0.00002 0.00101 D32 0.00093 -0.00000 0.00000 0.00003 0.00003 0.00096 D33 -3.13961 -0.00000 0.00000 0.00004 0.00004 -3.13957 D34 3.14094 0.00000 0.00000 0.00004 0.00004 3.14098 D35 0.00040 0.00000 0.00000 0.00005 0.00005 0.00045 D36 -0.00112 -0.00000 0.00000 -0.00006 -0.00006 -0.00118 D37 3.13931 -0.00000 0.00000 -0.00010 -0.00010 3.13921 D38 3.13942 -0.00000 0.00000 -0.00007 -0.00007 3.13935 D39 -0.00334 -0.00000 0.00000 -0.00011 -0.00011 -0.00345 D40 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14116 D41 0.00041 -0.00000 0.00000 -0.00003 -0.00003 0.00038 D42 0.00068 0.00000 0.00000 -0.00002 -0.00002 0.00066 D43 -3.14010 -0.00000 0.00000 -0.00002 -0.00002 -3.14012 D44 -0.00371 0.00000 0.00000 0.00001 0.00001 -0.00369 D45 3.13095 -0.00000 0.00000 -0.00002 -0.00002 3.13094 D46 3.13908 0.00000 0.00000 0.00005 0.00005 3.13913 D47 -0.00945 0.00000 0.00000 0.00003 0.00003 -0.00942 D48 -3.12203 0.00000 0.00000 -0.00002 -0.00002 -3.12205 D49 0.02374 -0.00000 0.00000 -0.00005 -0.00005 0.02368 D50 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D51 -3.13006 -0.00000 0.00000 -0.00003 -0.00003 -3.13009 D52 3.12973 0.00000 0.00000 0.00005 0.00005 3.12978 D53 -0.01367 0.00000 0.00000 0.00007 0.00007 -0.01360 D54 0.00018 0.00000 0.00000 0.00003 0.00003 0.00021 D55 3.13997 0.00000 0.00000 0.00004 0.00004 3.14001 D56 -0.00906 -0.00000 0.00000 -0.00003 -0.00003 -0.00909 D57 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13942 D58 3.12838 0.00000 0.00000 0.00000 0.00000 3.12838 D59 -0.00631 0.00000 0.00000 0.00002 0.00002 -0.00629 D60 0.00308 0.00000 0.00000 0.00002 0.00002 0.00310 D61 -3.13646 0.00000 0.00000 0.00001 0.00001 -3.13645 D62 3.13791 -0.00000 0.00000 0.00001 0.00001 3.13791 D63 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D64 0.00429 0.00000 0.00000 0.00001 0.00001 0.00430 D65 -3.13974 -0.00000 0.00000 -0.00001 -0.00001 -3.13976 D66 -3.13955 0.00000 0.00000 0.00002 0.00002 -3.13953 D67 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D68 3.13947 -0.00000 0.00000 -0.00005 -0.00005 3.13941 D69 0.00005 -0.00000 0.00000 -0.00006 -0.00006 -0.00002 D70 -0.00596 -0.00000 0.00000 -0.00004 -0.00004 -0.00600 D71 3.13742 -0.00000 0.00000 -0.00005 -0.00005 3.13737 D72 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D73 -0.00177 -0.00000 0.00000 -0.00002 -0.00002 -0.00180 D74 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D75 -1.06804 -0.00000 0.00000 0.00006 0.00006 -1.06798 D76 1.06790 0.00000 0.00000 0.00007 0.00007 1.06796 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.901565D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5037 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,33) 1.4453 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.458 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4567 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3555 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0851 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4305 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4283 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3641 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3584 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,12) 1.2804 -DE/DX = 0.0 ! ! R19 R(11,13) 1.2803 -DE/DX = 0.0 ! ! R20 R(17,18) 1.402 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3907 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3826 -DE/DX = 0.0 ! ! R23 R(18,31) 1.0833 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4016 -DE/DX = 0.0 ! ! R25 R(19,30) 1.0835 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3926 -DE/DX = 0.0 ! ! R27 R(20,25) 1.3646 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3968 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0808 -DE/DX = 0.0 ! ! R30 R(22,23) 1.085 -DE/DX = 0.0 ! ! R31 R(25,26) 1.4276 -DE/DX = 0.0 ! ! R32 R(26,27) 1.0873 -DE/DX = 0.0 ! ! R33 R(26,28) 1.0928 -DE/DX = 0.0 ! ! R34 R(26,29) 1.0928 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.3868 -DE/DX = 0.0 ! ! A2 A(2,1,32) 106.7304 -DE/DX = 0.0 ! ! A3 A(2,1,33) 110.9992 -DE/DX = 0.0 ! ! A4 A(17,1,32) 106.4078 -DE/DX = 0.0 ! ! A5 A(17,1,33) 111.0128 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.9597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 131.1055 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.3384 -DE/DX = 0.0 ! ! A9 A(3,2,16) 116.4971 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2159 -DE/DX = 0.0 ! ! A11 A(2,3,8) 126.0309 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.7528 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9351 -DE/DX = 0.0 ! ! A14 A(3,4,15) 117.7528 -DE/DX = 0.0 ! ! A15 A(5,4,15) 119.3117 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7317 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.641 -DE/DX = 0.0 ! ! A18 A(6,5,14) 118.6272 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.9603 -DE/DX = 0.0 ! ! A20 A(5,6,11) 121.0026 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.0371 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.5135 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.2597 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.2268 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.1048 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.3655 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5286 -DE/DX = 0.0 ! ! A28 A(6,11,12) 120.3999 -DE/DX = 0.0 ! ! A29 A(6,11,13) 120.2419 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.3582 -DE/DX = 0.0 ! ! A31 A(1,17,18) 121.6719 -DE/DX = 0.0 ! ! A32 A(1,17,22) 120.4253 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8991 -DE/DX = 0.0 ! ! A34 A(17,18,19) 121.114 -DE/DX = 0.0 ! ! A35 A(17,18,31) 119.7147 -DE/DX = 0.0 ! ! A36 A(19,18,31) 119.1708 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.2775 -DE/DX = 0.0 ! ! A38 A(18,19,30) 120.9175 -DE/DX = 0.0 ! ! A39 A(20,19,30) 118.8039 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4912 -DE/DX = 0.0 ! ! A41 A(19,20,25) 115.8533 -DE/DX = 0.0 ! ! A42 A(21,20,25) 124.6554 -DE/DX = 0.0 ! ! A43 A(20,21,22) 119.3654 -DE/DX = 0.0 ! ! A44 A(20,21,24) 121.2387 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.3957 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.8504 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.4814 -DE/DX = 0.0 ! ! A48 A(21,22,23) 118.6681 -DE/DX = 0.0 ! ! A49 A(20,25,26) 118.2473 -DE/DX = 0.0 ! ! A50 A(25,26,27) 105.8532 -DE/DX = 0.0 ! ! A51 A(25,26,28) 111.1526 -DE/DX = 0.0 ! ! A52 A(25,26,29) 111.1483 -DE/DX = 0.0 ! ! A53 A(27,26,28) 109.4978 -DE/DX = 0.0 ! ! A54 A(27,26,29) 109.4993 -DE/DX = 0.0 ! ! A55 A(28,26,29) 109.6103 -DE/DX = 0.0 ! ! A56 A(1,33,34) 107.3519 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 94.4552 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) -82.5969 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -148.7142 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 34.2337 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -31.31 -DE/DX = 0.0 ! ! D6 D(33,1,2,16) 151.6379 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -57.8524 -DE/DX = 0.0 ! ! D8 D(2,1,17,22) 122.864 -DE/DX = 0.0 ! ! D9 D(32,1,17,18) -174.872 -DE/DX = 0.0 ! ! D10 D(32,1,17,22) 5.8444 -DE/DX = 0.0 ! ! D11 D(33,1,17,18) 67.9055 -DE/DX = 0.0 ! ! D12 D(33,1,17,22) -111.3781 -DE/DX = 0.0 ! ! D13 D(2,1,33,34) 176.2045 -DE/DX = 0.0 ! ! D14 D(17,1,33,34) 49.1262 -DE/DX = 0.0 ! ! D15 D(32,1,33,34) -67.1439 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -178.2112 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 1.562 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) -1.2579 -DE/DX = 0.0 ! ! D19 D(16,2,3,8) 178.5152 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 179.3189 -DE/DX = 0.0 ! ! D21 D(2,3,4,15) -0.4136 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.479 -DE/DX = 0.0 ! ! D23 D(8,3,4,15) 179.7884 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.3178 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.075 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.4641 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.143 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.2357 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -179.672 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) 179.9643 -DE/DX = 0.0 ! ! D31 D(15,4,5,14) 0.0566 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0531 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.8866 -DE/DX = 0.0 ! ! D34 D(14,5,6,7) 179.9626 -DE/DX = 0.0 ! ! D35 D(14,5,6,11) 0.0229 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.064 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8691 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.8757 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1912 -DE/DX = 0.0 ! ! D40 D(5,6,11,12) 179.9768 -DE/DX = 0.0 ! ! D41 D(5,6,11,13) 0.0233 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 0.0389 -DE/DX = 0.0 ! ! D43 D(7,6,11,13) -179.9146 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) -0.2124 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 179.3903 -DE/DX = 0.0 ! ! D46 D(10,7,8,3) 179.8558 -DE/DX = 0.0 ! ! D47 D(10,7,8,9) -0.5415 -DE/DX = 0.0 ! ! D48 D(1,17,18,19) -178.8793 -DE/DX = 0.0 ! ! D49 D(1,17,18,31) 1.36 -DE/DX = 0.0 ! ! D50 D(22,17,18,19) 0.4217 -DE/DX = 0.0 ! ! D51 D(22,17,18,31) -179.339 -DE/DX = 0.0 ! ! D52 D(1,17,22,21) 179.3202 -DE/DX = 0.0 ! ! D53 D(1,17,22,23) -0.783 -DE/DX = 0.0 ! ! D54 D(18,17,22,21) 0.0101 -DE/DX = 0.0 ! ! D55 D(18,17,22,23) 179.9068 -DE/DX = 0.0 ! ! D56 D(17,18,19,20) -0.5191 -DE/DX = 0.0 ! ! D57 D(17,18,19,30) 179.8766 -DE/DX = 0.0 ! ! D58 D(31,18,19,20) 179.243 -DE/DX = 0.0 ! ! D59 D(31,18,19,30) -0.3614 -DE/DX = 0.0 ! ! D60 D(18,19,20,21) 0.1762 -DE/DX = 0.0 ! ! D61 D(18,19,20,25) -179.7061 -DE/DX = 0.0 ! ! D62 D(30,19,20,21) 179.7888 -DE/DX = 0.0 ! ! D63 D(30,19,20,25) -0.0934 -DE/DX = 0.0 ! ! D64 D(19,20,21,22) 0.2459 -DE/DX = 0.0 ! ! D65 D(19,20,21,24) -179.894 -DE/DX = 0.0 ! ! D66 D(25,20,21,22) -179.8829 -DE/DX = 0.0 ! ! D67 D(25,20,21,24) -0.0227 -DE/DX = 0.0 ! ! D68 D(19,20,25,26) 179.8782 -DE/DX = 0.0 ! ! D69 D(21,20,25,26) 0.0027 -DE/DX = 0.0 ! ! D70 D(20,21,22,17) -0.3413 -DE/DX = 0.0 ! ! D71 D(20,21,22,23) 179.7612 -DE/DX = 0.0 ! ! D72 D(24,21,22,17) 179.7959 -DE/DX = 0.0 ! ! D73 D(24,21,22,23) -0.1016 -DE/DX = 0.0 ! ! D74 D(20,25,26,27) 179.9957 -DE/DX = 0.0 ! ! D75 D(20,25,26,28) -61.1941 -DE/DX = 0.0 ! ! D76 D(20,25,26,29) 61.1859 -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 0.108973D+02 0.276982D+02 0.923914D+02 x -0.361657D+01 -0.919240D+01 -0.306626D+02 y -0.563531D+01 -0.143235D+02 -0.477782D+02 z -0.859741D+01 -0.218524D+02 -0.728919D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.396880D+03 0.588116D+02 0.654367D+02 aniso 0.440498D+03 0.652751D+02 0.726283D+02 xx 0.377240D+03 0.559011D+02 0.621984D+02 yx 0.102822D+03 0.152367D+02 0.169531D+02 yy 0.331312D+03 0.490953D+02 0.546259D+02 zx 0.150939D+03 0.223669D+02 0.248865D+02 zy 0.159222D+03 0.235942D+02 0.262521D+02 zz 0.482090D+03 0.714384D+02 0.794859D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.52640873 1.20791763 -0.13453103 6 -0.07510896 2.91097064 -2.32819052 6 0.80614670 2.92834261 -4.75583743 6 -0.07020632 4.88116564 -6.49072235 6 0.72899927 5.04776436 -8.91860382 6 2.50309481 3.26755245 -9.91420752 6 3.39672451 1.31911272 -8.27401409 6 2.60143157 1.14497903 -5.83958345 1 3.30238797 -0.36399960 -4.65799289 1 4.73495222 -0.03397563 -9.01835105 7 3.31770778 3.42797948 -12.35457304 8 4.90682405 1.82326008 -13.22291924 8 2.50004453 5.18830526 -13.79891620 1 0.04002877 6.53179283 -10.14209914 1 -1.41600430 6.25545839 -5.78036448 1 -1.37687173 4.41321049 -1.81562610 6 2.58986985 2.24563984 1.58621087 6 5.00481589 2.82989460 0.66637877 6 6.87367369 3.72937679 2.25539599 6 6.37502272 4.09464944 4.83087337 6 3.98407861 3.53798749 5.77925772 6 2.12655315 2.61527453 4.14658284 1 0.27354501 2.18163897 4.90961142 1 3.54041221 3.80255947 7.75525216 8 8.33699039 4.99913997 6.23890436 6 7.93358432 5.41199552 8.87424048 1 9.71557911 6.12223303 9.61035048 1 6.44973540 6.81311003 9.19049008 1 7.44214555 3.65252379 9.83739477 1 8.73908028 4.17545708 1.53877145 1 5.42029487 2.58234674 -1.32282797 1 -1.19319966 1.08962077 1.01843166 8 1.14090381 -1.31156110 -0.99124386 1 1.61837383 -2.28402695 0.47658542 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.108973D+02 0.276982D+02 0.923914D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108973D+02 0.276982D+02 0.923914D+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 0.396880D+03 0.588116D+02 0.654367D+02 aniso 0.440498D+03 0.652751D+02 0.726283D+02 xx 0.285972D+03 0.423767D+02 0.471504D+02 yx 0.731008D+00 0.108324D+00 0.120527D+00 yy 0.230193D+03 0.341111D+02 0.379537D+02 zx -0.771993D+02 -0.114398D+02 -0.127284D+02 zy -0.121241D+02 -0.179661D+01 -0.199900D+01 zz 0.674476D+03 0.999470D+02 0.111206D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \30-Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C15H14O4N(-1) (Z) intermediate E1cB (H2O)\\-1,1\C ,0.3463613469,-0.5335603661,0.2942664049\C,0.5193618915,-0.6692214874, 1.7817866782\C,1.3842197082,-0.0574473654,2.6452974311\C,1.3528471867, -0.4171154671,4.0578999222\C,2.1845761437,0.1317253178,4.976754612\C,3 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Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 9 hours 0 minutes 12.4 seconds. Elapsed time: 0 days 0 hours 33 minutes 55.4 seconds. File lengths (MBytes): RWF= 1266 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 23:41:57 2025.