Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556324/Gau-6885.inp" -scrdir="/scratch/webmo-13362/556324/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6886. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=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=1,6=6,7=1,11=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; --------------------------------------------------------------- C9H10O4N(+1) ortho arenium nitration of ethyl benzoate isomer 2 --------------------------------------------------------------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 H 5 B16 6 A15 1 D14 0 H 4 B17 5 A16 6 D15 0 H 3 B18 4 A17 5 D16 0 H 2 B19 1 A18 6 D17 0 N 1 B20 2 A19 3 D18 0 O 21 B21 1 A20 2 D19 0 O 21 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.46695 B2 1.37308 B3 1.41089 B4 1.41678 B5 1.47241 B6 1.50698 B7 1.21449 B8 1.32178 B9 1.4746 B10 1.51214 B11 1.09468 B12 1.09413 B13 1.094 B14 1.09316 B15 1.09332 B16 1.08437 B17 1.08756 B18 1.08483 B19 1.08666 B20 1.68613 B21 1.2034 B22 1.20181 B23 1.09869 A1 120.82815 A2 119.05785 A3 122.68331 A4 117.68175 A5 115.8263 A6 120.19262 A7 112.1959 A8 116.50834 A9 107.54951 A10 108.89305 A11 111.3376 A12 111.28745 A13 107.20144 A14 107.26458 A15 120.14059 A16 118.49963 A17 120.04117 A18 117.5253 A19 105.04332 A20 112.72751 A21 116.04471 A22 113.11692 D1 -1.90286 D2 2.12472 D3 0.51466 D4 -175.89235 D5 9.71418 D6 -171.04814 D7 -179.74283 D8 -179.24381 D9 179.91153 D10 -61.01582 D11 60.82784 D12 -57.44165 D13 58.87229 D14 -179.67052 D15 178.79338 D16 -179.81206 D17 -177.35924 D18 125.80727 D19 58.79975 D20 -120.96909 D21 -129.70192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4669 estimate D2E/DX2 ! ! R2 R(1,6) 1.4724 estimate D2E/DX2 ! ! R3 R(1,21) 1.6861 estimate D2E/DX2 ! ! R4 R(1,24) 1.0987 estimate D2E/DX2 ! ! R5 R(2,3) 1.3731 estimate D2E/DX2 ! ! R6 R(2,20) 1.0867 estimate D2E/DX2 ! ! R7 R(3,4) 1.4109 estimate D2E/DX2 ! ! R8 R(3,19) 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.4168 estimate D2E/DX2 ! ! R10 R(4,18) 1.0876 estimate D2E/DX2 ! ! R11 R(5,6) 1.3716 estimate D2E/DX2 ! ! R12 R(5,17) 1.0844 estimate D2E/DX2 ! ! R13 R(6,7) 1.507 estimate D2E/DX2 ! ! R14 R(7,8) 1.2145 estimate D2E/DX2 ! ! R15 R(7,9) 1.3218 estimate D2E/DX2 ! ! R16 R(9,10) 1.4746 estimate D2E/DX2 ! ! R17 R(10,11) 1.5121 estimate D2E/DX2 ! ! R18 R(10,15) 1.0932 estimate D2E/DX2 ! ! R19 R(10,16) 1.0933 estimate D2E/DX2 ! ! R20 R(11,12) 1.0947 estimate D2E/DX2 ! ! R21 R(11,13) 1.0941 estimate D2E/DX2 ! ! R22 R(11,14) 1.094 estimate D2E/DX2 ! ! R23 R(21,22) 1.2034 estimate D2E/DX2 ! ! R24 R(21,23) 1.2018 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6817 estimate D2E/DX2 ! ! A2 A(2,1,21) 105.0433 estimate D2E/DX2 ! ! A3 A(2,1,24) 113.1169 estimate D2E/DX2 ! ! A4 A(6,1,21) 111.9325 estimate D2E/DX2 ! ! A5 A(6,1,24) 110.0887 estimate D2E/DX2 ! ! A6 A(21,1,24) 96.912 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8281 estimate D2E/DX2 ! ! A8 A(1,2,20) 117.5253 estimate D2E/DX2 ! ! A9 A(3,2,20) 121.6113 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0579 estimate D2E/DX2 ! ! A11 A(2,3,19) 120.8721 estimate D2E/DX2 ! ! A12 A(4,3,19) 120.0412 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.6833 estimate D2E/DX2 ! ! A14 A(3,4,18) 118.8161 estimate D2E/DX2 ! ! A15 A(5,4,18) 118.4996 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6552 estimate D2E/DX2 ! ! A17 A(4,5,17) 120.1974 estimate D2E/DX2 ! ! A18 A(6,5,17) 120.1406 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0592 estimate D2E/DX2 ! ! A20 A(1,6,7) 115.8263 estimate D2E/DX2 ! ! A21 A(5,6,7) 124.0234 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.1926 estimate D2E/DX2 ! ! A23 A(6,7,9) 112.1959 estimate D2E/DX2 ! ! A24 A(8,7,9) 127.6064 estimate D2E/DX2 ! ! A25 A(7,9,10) 116.5083 estimate D2E/DX2 ! ! A26 A(9,10,11) 107.5495 estimate D2E/DX2 ! ! A27 A(9,10,15) 107.2014 estimate D2E/DX2 ! ! A28 A(9,10,16) 107.2646 estimate D2E/DX2 ! ! A29 A(11,10,15) 113.0051 estimate D2E/DX2 ! ! A30 A(11,10,16) 113.0438 estimate D2E/DX2 ! ! A31 A(15,10,16) 108.4582 estimate D2E/DX2 ! ! A32 A(10,11,12) 108.8931 estimate D2E/DX2 ! ! A33 A(10,11,13) 111.3376 estimate D2E/DX2 ! ! A34 A(10,11,14) 111.2874 estimate D2E/DX2 ! ! A35 A(12,11,13) 108.0837 estimate D2E/DX2 ! ! A36 A(12,11,14) 108.1174 estimate D2E/DX2 ! ! A37 A(13,11,14) 109.0145 estimate D2E/DX2 ! ! A38 A(1,21,22) 112.7275 estimate D2E/DX2 ! ! A39 A(1,21,23) 116.0447 estimate D2E/DX2 ! ! A40 A(22,21,23) 131.2273 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.5147 estimate D2E/DX2 ! ! D2 D(6,1,2,20) -177.3592 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 125.8073 estimate D2E/DX2 ! ! D4 D(21,1,2,20) -52.0666 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -129.7019 estimate D2E/DX2 ! ! D6 D(24,1,2,20) 52.4242 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.7751 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -175.8923 estimate D2E/DX2 ! ! D9 D(21,1,6,5) -121.0414 estimate D2E/DX2 ! ! D10 D(21,1,6,7) 62.2912 estimate D2E/DX2 ! ! D11 D(24,1,6,5) 132.3758 estimate D2E/DX2 ! ! D12 D(24,1,6,7) -44.2916 estimate D2E/DX2 ! ! D13 D(2,1,21,22) 58.7997 estimate D2E/DX2 ! ! D14 D(2,1,21,23) -120.9691 estimate D2E/DX2 ! ! D15 D(6,1,21,22) -172.3861 estimate D2E/DX2 ! ! D16 D(6,1,21,23) 7.845 estimate D2E/DX2 ! ! D17 D(24,1,21,22) -57.4381 estimate D2E/DX2 ! ! D18 D(24,1,21,23) 122.7931 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -1.9029 estimate D2E/DX2 ! ! D20 D(1,2,3,19) -179.9495 estimate D2E/DX2 ! ! D21 D(20,2,3,4) 175.8832 estimate D2E/DX2 ! ! D22 D(20,2,3,19) -2.1635 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 2.1247 estimate D2E/DX2 ! ! D24 D(2,3,4,18) -177.5063 estimate D2E/DX2 ! ! D25 D(19,3,4,5) -179.8121 estimate D2E/DX2 ! ! D26 D(19,3,4,18) 0.5569 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.8387 estimate D2E/DX2 ! ! D28 D(3,4,5,17) 178.2164 estimate D2E/DX2 ! ! D29 D(18,4,5,6) 178.7934 estimate D2E/DX2 ! ! D30 D(18,4,5,17) -2.1515 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.6148 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 175.7655 estimate D2E/DX2 ! ! D33 D(17,5,6,1) -179.6705 estimate D2E/DX2 ! ! D34 D(17,5,6,7) -3.2901 estimate D2E/DX2 ! ! D35 D(1,6,7,8) 9.7142 estimate D2E/DX2 ! ! D36 D(1,6,7,9) -171.0481 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -166.8056 estimate D2E/DX2 ! ! D38 D(5,6,7,9) 12.4321 estimate D2E/DX2 ! ! D39 D(6,7,9,10) -179.7428 estimate D2E/DX2 ! ! D40 D(8,7,9,10) -0.5745 estimate D2E/DX2 ! ! D41 D(7,9,10,11) -179.2438 estimate D2E/DX2 ! ! D42 D(7,9,10,15) -57.4417 estimate D2E/DX2 ! ! D43 D(7,9,10,16) 58.8723 estimate D2E/DX2 ! ! D44 D(9,10,11,12) 179.9115 estimate D2E/DX2 ! ! D45 D(9,10,11,13) -61.0158 estimate D2E/DX2 ! ! D46 D(9,10,11,14) 60.8278 estimate D2E/DX2 ! ! D47 D(15,10,11,12) 61.7967 estimate D2E/DX2 ! ! D48 D(15,10,11,13) -179.1307 estimate D2E/DX2 ! ! D49 D(15,10,11,14) -57.287 estimate D2E/DX2 ! ! D50 D(16,10,11,12) -61.873 estimate D2E/DX2 ! ! D51 D(16,10,11,13) 57.1997 estimate D2E/DX2 ! ! D52 D(16,10,11,14) 179.0433 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= 126 maximum allowed number of steps= 144. 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 1.466947 3 6 0 1.179073 0.000000 2.170601 4 6 0 2.399181 -0.040952 1.463312 5 6 0 2.463504 -0.038190 0.047994 6 6 0 1.303826 -0.011712 -0.684022 7 6 0 1.257527 0.085872 -2.187123 8 8 0 0.212974 0.343603 -2.750568 9 8 0 2.441422 -0.120246 -2.737596 10 6 0 2.506073 -0.040839 -4.208635 11 6 0 3.933693 -0.324834 -4.618281 12 1 0 4.006395 -0.272954 -5.709314 13 1 0 4.623115 0.412685 -4.196510 14 1 0 4.245654 -1.325117 -4.303725 15 1 0 1.794987 -0.771268 -4.603379 16 1 0 2.169652 0.959330 -4.494696 17 1 0 3.424511 -0.041451 -0.454320 18 1 0 3.329564 -0.082251 2.024986 19 1 0 1.179905 -0.000821 3.255428 20 1 0 -0.962998 -0.035751 1.969138 21 7 0 -0.952681 -1.320571 -0.437634 22 8 0 -2.072652 -1.250270 -0.003019 23 8 0 -0.415606 -2.158569 -1.111174 24 1 0 -0.645483 0.777435 -0.431356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466947 0.000000 3 C 2.470166 1.373077 0.000000 4 C 2.810522 2.399534 1.410886 0.000000 5 C 2.464267 2.843192 2.481267 1.416782 0.000000 6 C 1.472408 2.515307 2.857371 2.410747 1.371642 7 C 2.524332 3.865356 4.359276 3.826896 2.542738 8 O 2.780116 4.236845 5.026859 4.762790 3.611454 9 O 3.670073 4.863454 5.069357 4.201868 2.786885 10 C 4.898436 6.204377 6.515922 5.672954 4.256842 11 C 6.075194 7.253238 7.333646 6.278622 4.900790 12 H 6.980113 8.223408 8.376235 7.354151 5.965083 13 H 6.257332 7.322448 7.250644 6.097971 4.783620 14 H 6.188987 7.285751 7.285380 6.190094 4.875418 15 H 5.000793 6.376965 6.845510 6.140289 4.756005 16 H 5.082321 6.416299 6.806448 6.045751 4.660195 17 H 3.454765 3.926864 3.454551 2.174538 1.084373 18 H 3.897862 3.377006 2.156984 1.087564 2.158819 19 H 3.462656 2.142625 1.084828 2.167931 3.454947 20 H 2.192293 1.086664 2.151820 3.400020 3.928323 21 N 1.686129 2.505781 3.618172 4.060296 3.681121 22 O 2.420551 2.831936 4.106277 4.858999 4.695578 23 O 2.463099 3.388046 4.239394 4.362947 3.758850 24 H 1.098691 2.150490 3.271634 3.678247 3.249742 6 7 8 9 10 6 C 0.000000 7 C 1.506977 0.000000 8 O 2.363646 1.214490 0.000000 9 O 2.350121 1.321784 2.276249 0.000000 10 C 3.724129 2.379376 2.744459 1.474598 0.000000 11 C 4.742641 3.638829 4.216505 2.409503 1.512139 12 H 5.711890 4.482283 4.850192 3.362078 2.134686 13 H 4.851326 3.933399 4.641645 2.678102 2.165110 14 H 4.845785 3.924258 4.632433 2.675767 2.164384 15 H 4.022378 2.619512 2.679293 2.079148 1.093158 16 H 4.026638 2.630550 2.692525 2.080083 1.093319 17 H 2.133296 2.777524 3.966736 2.487171 3.865024 18 H 3.383388 4.697176 5.718426 4.844835 6.287915 19 H 3.941413 5.443795 6.093076 6.125522 7.581065 20 H 3.489746 4.713813 4.878775 5.809523 7.085150 21 N 2.620237 3.150208 3.078618 4.272065 5.274575 22 O 3.660382 4.200675 3.913252 5.397382 6.333612 23 O 2.783505 2.999092 3.056729 3.868155 4.755549 24 H 2.118112 2.680005 2.510758 3.956458 4.986954 11 12 13 14 15 11 C 0.000000 12 H 1.094683 0.000000 13 H 1.094134 1.771729 0.000000 14 H 1.093998 1.771997 1.781553 0.000000 15 H 2.184855 2.522249 3.092830 2.530279 0.000000 16 H 2.185450 2.523380 2.531249 3.092726 1.774022 17 H 4.204538 5.292178 3.955613 4.140048 4.516932 18 H 6.675089 7.766200 6.373794 6.514332 6.838486 19 H 8.347672 9.403707 8.219371 8.263981 7.920401 20 H 8.213114 9.149304 8.331925 8.254777 7.165574 21 N 6.507377 7.313040 6.944266 6.478377 5.020442 22 O 7.631072 8.394746 8.073666 7.643472 6.029210 23 O 5.880373 6.652258 6.443552 5.710899 4.359681 24 H 6.301920 7.113377 6.485951 6.583251 5.075446 16 17 18 19 20 16 H 0.000000 17 H 4.347513 0.000000 18 H 6.703472 2.481459 0.000000 19 H 7.871843 4.336143 2.478235 0.000000 20 H 7.251540 5.012327 4.293177 2.499559 0.000000 21 N 5.604165 4.560289 5.092696 4.464120 2.728264 22 O 6.561602 5.646567 5.887360 4.770506 2.568228 23 O 5.277601 4.433976 5.307814 5.125304 3.780783 24 H 4.946595 4.151621 4.751176 4.186896 2.554302 21 22 23 24 21 N 0.000000 22 O 1.203398 0.000000 23 O 1.201809 2.190620 0.000000 24 H 2.120387 2.516321 3.022436 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.447050 -0.161641 -0.545319 2 6 0 -2.684571 0.616073 -0.420273 3 6 0 -2.651928 1.933000 -0.033002 4 6 0 -1.410446 2.523311 0.284575 5 6 0 -0.182097 1.825232 0.179142 6 6 0 -0.178423 0.516194 -0.230500 7 6 0 1.072708 -0.290482 -0.464859 8 8 0 1.013574 -1.353368 -1.049464 9 8 0 2.149630 0.307822 0.014083 10 6 0 3.431208 -0.398117 -0.169352 11 6 0 4.512633 0.448193 0.463770 12 1 0 5.475741 -0.057530 0.341304 13 1 0 4.581210 1.429795 -0.014647 14 1 0 4.334020 0.585166 1.534362 15 1 0 3.328884 -1.380752 0.298571 16 1 0 3.572782 -0.539597 -1.244195 17 1 0 0.751824 2.327327 0.406203 18 1 0 -1.393376 3.554342 0.630231 19 1 0 -3.566714 2.508567 0.060488 20 1 0 -3.622525 0.101418 -0.610566 21 7 0 -1.688088 -1.525329 0.416600 22 8 0 -2.644038 -2.171836 0.075491 23 8 0 -0.900766 -1.686643 1.310159 24 1 0 -1.364638 -0.689804 -1.505201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1076359 0.4734586 0.3641965 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.6613906068 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 6.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11976012. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1573 244. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 6.99D-14 for 1114 1080. Error on total polarization charges = 0.00562 SCF Done: E(RB3LYP) = -704.296664532 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0093 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25512 -19.25405 -19.22731 -19.17761 -14.63945 Alpha occ. eigenvalues -- -10.36107 -10.30772 -10.30248 -10.29668 -10.29632 Alpha occ. eigenvalues -- -10.26936 -10.26534 -10.26082 -10.19015 -1.29771 Alpha occ. eigenvalues -- -1.13988 -1.13741 -1.05511 -0.94167 -0.84735 Alpha occ. eigenvalues -- -0.84143 -0.79077 -0.73550 -0.69733 -0.67150 Alpha occ. eigenvalues -- -0.65176 -0.61087 -0.59822 -0.59554 -0.57656 Alpha occ. eigenvalues -- -0.57129 -0.54522 -0.52662 -0.51753 -0.51057 Alpha occ. eigenvalues -- -0.49680 -0.49173 -0.45259 -0.43998 -0.42668 Alpha occ. eigenvalues -- -0.41504 -0.40749 -0.40086 -0.37942 -0.37507 Alpha occ. eigenvalues -- -0.37406 -0.36320 -0.34613 -0.33234 -0.32770 Alpha occ. eigenvalues -- -0.31690 Alpha virt. eigenvalues -- -0.19730 -0.10912 -0.08350 -0.01158 0.00615 Alpha virt. eigenvalues -- 0.05714 0.09009 0.09733 0.10004 0.11562 Alpha virt. eigenvalues -- 0.12713 0.13611 0.14586 0.14954 0.16018 Alpha virt. eigenvalues -- 0.16926 0.18536 0.19118 0.20820 0.21209 Alpha virt. eigenvalues -- 0.22541 0.23010 0.25146 0.26150 0.31113 Alpha virt. eigenvalues -- 0.34098 0.36541 0.41459 0.43003 0.45705 Alpha virt. eigenvalues -- 0.46727 0.48558 0.49179 0.50755 0.51629 Alpha virt. eigenvalues -- 0.51902 0.52619 0.53479 0.53721 0.54387 Alpha virt. eigenvalues -- 0.54906 0.57304 0.57520 0.57913 0.59587 Alpha virt. eigenvalues -- 0.62321 0.63040 0.64360 0.66962 0.68393 Alpha virt. eigenvalues -- 0.71226 0.72442 0.73247 0.74825 0.76524 Alpha virt. eigenvalues -- 0.77496 0.78052 0.78815 0.80134 0.80612 Alpha virt. eigenvalues -- 0.82253 0.84035 0.84752 0.87814 0.88014 Alpha virt. eigenvalues -- 0.88223 0.89802 0.90151 0.91304 0.93420 Alpha virt. eigenvalues -- 0.94129 0.94984 0.97538 0.98716 1.00059 Alpha virt. eigenvalues -- 1.00890 1.02449 1.04629 1.06274 1.08467 Alpha virt. eigenvalues -- 1.10499 1.12313 1.14082 1.17318 1.20437 Alpha virt. eigenvalues -- 1.24904 1.25715 1.27430 1.29141 1.33313 Alpha virt. eigenvalues -- 1.35432 1.36084 1.37785 1.38666 1.39472 Alpha virt. eigenvalues -- 1.41943 1.44317 1.47010 1.48719 1.53076 Alpha virt. eigenvalues -- 1.55381 1.55842 1.62057 1.62766 1.66599 Alpha virt. eigenvalues -- 1.68786 1.70253 1.72515 1.74556 1.76346 Alpha virt. eigenvalues -- 1.77690 1.78649 1.81285 1.82140 1.84367 Alpha virt. eigenvalues -- 1.86492 1.87834 1.88898 1.90479 1.93262 Alpha virt. eigenvalues -- 1.94076 1.94913 1.95282 1.98707 2.01458 Alpha virt. eigenvalues -- 2.03551 2.04155 2.09045 2.10987 2.11138 Alpha virt. eigenvalues -- 2.12500 2.12987 2.15742 2.16894 2.18942 Alpha virt. eigenvalues -- 2.23215 2.28218 2.29270 2.31135 2.32733 Alpha virt. eigenvalues -- 2.35035 2.39755 2.42733 2.46772 2.49693 Alpha virt. eigenvalues -- 2.52027 2.53950 2.55450 2.58463 2.60589 Alpha virt. eigenvalues -- 2.64517 2.66175 2.67505 2.69037 2.76115 Alpha virt. eigenvalues -- 2.77189 2.79217 2.81167 2.85912 2.89962 Alpha virt. eigenvalues -- 2.93773 3.00951 3.10179 3.13797 3.27393 Alpha virt. eigenvalues -- 3.60302 3.77690 3.83005 3.98628 4.00016 Alpha virt. eigenvalues -- 4.07258 4.14863 4.18025 4.26321 4.35196 Alpha virt. eigenvalues -- 4.39502 4.41424 4.54549 4.64782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416784 0.332109 -0.031704 -0.039554 -0.046334 0.305491 2 C 0.332109 4.922518 0.552401 -0.012673 -0.028305 -0.038336 3 C -0.031704 0.552401 4.812738 0.489059 -0.042110 -0.022597 4 C -0.039554 -0.012673 0.489059 4.879824 0.432939 -0.000549 5 C -0.046334 -0.028305 -0.042110 0.432939 4.945216 0.529095 6 C 0.305491 -0.038336 -0.022597 -0.000549 0.529095 5.033125 7 C -0.041087 0.004593 0.000131 0.003954 -0.030973 0.328090 8 O 0.006631 0.001012 -0.000022 -0.000076 0.003847 -0.089344 9 O 0.003613 -0.000004 -0.000006 0.000433 0.004420 -0.101363 10 C -0.000119 0.000000 0.000000 -0.000002 -0.000377 0.006851 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000055 -0.000114 12 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000004 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.000023 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 15 H 0.000005 -0.000000 -0.000000 0.000001 0.000056 -0.000227 16 H -0.000000 -0.000000 0.000000 0.000000 0.000026 0.000060 17 H 0.004696 -0.000225 0.003789 -0.034093 0.367316 -0.038808 18 H 0.000265 0.004484 -0.033925 0.361736 -0.031526 0.003462 19 H 0.004629 -0.037453 0.373638 -0.034714 0.003906 -0.000084 20 H -0.040440 0.357545 -0.023201 0.003700 0.000345 0.003296 21 N 0.187905 -0.029675 0.001304 -0.000884 0.001518 -0.019706 22 O -0.093804 0.000433 0.000515 0.000009 -0.000070 0.004485 23 O -0.086709 -0.000035 0.000150 0.000117 -0.000201 0.001460 24 H 0.338715 -0.019200 0.000272 0.000110 0.001432 -0.028330 7 8 9 10 11 12 1 C -0.041087 0.006631 0.003613 -0.000119 -0.000000 -0.000000 2 C 0.004593 0.001012 -0.000004 0.000000 -0.000000 0.000000 3 C 0.000131 -0.000022 -0.000006 0.000000 0.000000 0.000000 4 C 0.003954 -0.000076 0.000433 -0.000002 0.000000 0.000000 5 C -0.030973 0.003847 0.004420 -0.000377 -0.000055 0.000001 6 C 0.328090 -0.089344 -0.101363 0.006851 -0.000114 0.000004 7 C 4.260533 0.518585 0.309314 -0.016223 0.003651 -0.000030 8 O 0.518585 8.103658 -0.073204 0.000385 0.000642 0.000010 9 O 0.309314 -0.073204 8.230526 0.177872 -0.040009 0.002567 10 C -0.016223 0.000385 0.177872 4.840862 0.378436 -0.028147 11 C 0.003651 0.000642 -0.040009 0.378436 5.077049 0.369332 12 H -0.000030 0.000010 0.002567 -0.028147 0.369332 0.530040 13 H 0.000005 -0.000008 0.000197 -0.030078 0.376205 -0.025029 14 H 0.000030 -0.000007 0.000249 -0.030158 0.376238 -0.024954 15 H -0.003652 0.005194 -0.032133 0.376604 -0.035055 -0.000495 16 H -0.003288 0.004677 -0.032079 0.376939 -0.035551 -0.000449 17 H -0.007175 0.000134 0.009891 -0.000353 0.000058 -0.000001 18 H -0.000080 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 19 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000075 0.000006 0.000000 -0.000000 0.000000 -0.000000 21 N -0.004168 0.000983 -0.000070 -0.000002 0.000000 -0.000000 22 O 0.000048 -0.000116 -0.000000 0.000000 0.000000 0.000000 23 O 0.005337 -0.001422 -0.000149 -0.000015 -0.000000 -0.000000 24 H -0.002561 0.010670 0.000170 -0.000006 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000005 -0.000000 0.004696 0.000265 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000225 0.004484 3 C 0.000000 0.000000 -0.000000 0.000000 0.003789 -0.033925 4 C 0.000000 -0.000000 0.000001 0.000000 -0.034093 0.361736 5 C -0.000005 -0.000000 0.000056 0.000026 0.367316 -0.031526 6 C -0.000023 -0.000020 -0.000227 0.000060 -0.038808 0.003462 7 C 0.000005 0.000030 -0.003652 -0.003288 -0.007175 -0.000080 8 O -0.000008 -0.000007 0.005194 0.004677 0.000134 0.000000 9 O 0.000197 0.000249 -0.032133 -0.032079 0.009891 -0.000001 10 C -0.030078 -0.030158 0.376604 0.376939 -0.000353 -0.000000 11 C 0.376205 0.376238 -0.035055 -0.035551 0.000058 -0.000000 12 H -0.025029 -0.024954 -0.000495 -0.000449 -0.000001 -0.000000 13 H 0.533644 -0.029091 0.004436 -0.005084 0.000092 -0.000000 14 H -0.029091 0.533382 -0.005088 0.004437 0.000030 0.000000 15 H 0.004436 -0.005088 0.541364 -0.040108 0.000025 -0.000000 16 H -0.005084 0.004437 -0.040108 0.541298 0.000021 -0.000000 17 H 0.000092 0.000030 0.000025 0.000021 0.460649 -0.003802 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.003802 0.447878 19 H 0.000000 0.000000 0.000000 0.000000 -0.000069 -0.004070 20 H 0.000000 0.000000 0.000000 -0.000000 0.000008 -0.000099 21 N 0.000000 -0.000000 0.000003 -0.000000 -0.000011 0.000001 22 O -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000000 23 O 0.000000 0.000000 0.000006 0.000001 0.000006 -0.000000 24 H -0.000000 0.000000 -0.000003 0.000002 -0.000108 0.000011 19 20 21 22 23 24 1 C 0.004629 -0.040440 0.187905 -0.093804 -0.086709 0.338715 2 C -0.037453 0.357545 -0.029675 0.000433 -0.000035 -0.019200 3 C 0.373638 -0.023201 0.001304 0.000515 0.000150 0.000272 4 C -0.034714 0.003700 -0.000884 0.000009 0.000117 0.000110 5 C 0.003906 0.000345 0.001518 -0.000070 -0.000201 0.001432 6 C -0.000084 0.003296 -0.019706 0.004485 0.001460 -0.028330 7 C 0.000002 -0.000075 -0.004168 0.000048 0.005337 -0.002561 8 O -0.000000 0.000006 0.000983 -0.000116 -0.001422 0.010670 9 O 0.000000 0.000000 -0.000070 -0.000000 -0.000149 0.000170 10 C -0.000000 -0.000000 -0.000002 0.000000 -0.000015 -0.000006 11 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 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 0.000003 0.000000 0.000006 -0.000003 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000002 17 H -0.000069 0.000008 -0.000011 0.000001 0.000006 -0.000108 18 H -0.004070 -0.000099 0.000001 -0.000000 -0.000000 0.000011 19 H 0.462161 -0.004005 -0.000020 0.000001 0.000001 -0.000087 20 H -0.004005 0.438080 -0.003898 0.009054 0.000160 -0.001024 21 N -0.000020 -0.003898 5.747735 0.274255 0.330013 -0.015557 22 O 0.000001 0.009054 0.274255 8.177343 -0.079827 -0.001357 23 O 0.000001 0.000160 0.330013 -0.079827 8.133050 0.000858 24 H -0.000087 -0.001024 -0.015557 -0.001357 0.000858 0.400947 Mulliken charges: 1 1 C -0.221095 2 C -0.009191 3 C -0.080431 4 C -0.049338 5 C -0.110159 6 C 0.124081 7 C 0.675039 8 O -0.492235 9 O -0.460235 10 C -0.052468 11 C -0.470827 12 H 0.177150 13 H 0.174737 14 H 0.174952 15 H 0.189067 16 H 0.189098 17 H 0.237928 18 H 0.255666 19 H 0.236163 20 H 0.260547 21 N 0.530276 22 O -0.290970 23 O -0.302801 24 H 0.315047 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093952 2 C 0.251355 3 C 0.155731 4 C 0.206328 5 C 0.127769 6 C 0.124081 7 C 0.675039 8 O -0.492235 9 O -0.460235 10 C 0.325698 11 C 0.056012 21 N 0.530276 22 O -0.290970 23 O -0.302801 Electronic spatial extent (au): = 3018.2461 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2889 Y= 8.5419 Z= -0.6646 Tot= 9.5813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1833 YY= -62.4712 ZZ= -76.7245 XY= -12.8668 XZ= 2.9711 YZ= 2.1397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.2764 YY= -3.0115 ZZ= -17.2648 XY= -12.8668 XZ= 2.9711 YZ= 2.1397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2359 YYY= 52.4728 ZZZ= -0.9838 XYY= -24.4726 XXY= 26.2830 XXZ= -4.9886 XZZ= -3.0603 YZZ= -2.6805 YYZ= 11.4862 XYZ= -6.9877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2072.3608 YYYY= -805.3640 ZZZZ= -218.6530 XXXY= -113.9883 XXXZ= 8.0477 YYYX= -77.1760 YYYZ= 28.0778 ZZZX= -2.4323 ZZZY= 0.7963 XXYY= -537.4395 XXZZ= -460.8511 YYZZ= -205.2194 XXYZ= 1.9050 YYXZ= -7.2737 ZZXY= 13.5686 N-N= 8.926613906068D+02 E-N=-3.411461455770D+03 KE= 6.977900564494D+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 -0.005737049 -0.005559875 -0.003970184 2 6 0.000188520 -0.000440971 0.002341463 3 6 0.000403677 0.000801880 -0.000601022 4 6 -0.001254843 -0.000174599 0.004046296 5 6 -0.003318134 0.000559890 -0.006433809 6 6 0.004246857 -0.001524466 0.000613690 7 6 0.001992881 -0.000216589 0.008321023 8 8 -0.001733216 0.000198428 -0.005547330 9 8 0.000591758 -0.000187971 -0.005753443 10 6 -0.001825755 0.000334446 0.004205966 11 6 0.000221139 0.000075785 -0.000648522 12 1 -0.000221622 0.000039655 -0.000195579 13 1 -0.000284720 0.000004911 0.000466020 14 1 -0.000219266 0.000006172 0.000430431 15 1 0.000747405 -0.000192824 -0.000310132 16 1 0.000800964 -0.000145514 -0.000248533 17 1 -0.000327288 0.000459692 0.001058484 18 1 -0.000890740 -0.000169682 -0.000673481 19 1 0.000042946 0.000041380 -0.001061130 20 1 0.001066640 -0.000115302 -0.000245317 21 7 0.012205402 0.015424228 0.006865719 22 8 -0.005724276 -0.004389230 -0.001184920 23 8 -0.002141757 -0.006201149 -0.003653953 24 1 0.001170479 0.001371707 0.002178265 ------------------------------------------------------------------- Cartesian Forces: Max 0.015424228 RMS 0.003533583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008155616 RMS 0.001724754 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00605 0.00674 0.00705 Eigenvalues --- 0.01252 0.01440 0.01445 0.01699 0.01905 Eigenvalues --- 0.01948 0.02051 0.02194 0.02234 0.02726 Eigenvalues --- 0.04398 0.05348 0.05464 0.05610 0.05927 Eigenvalues --- 0.06336 0.07663 0.11319 0.13541 0.15982 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17685 0.18688 0.19946 0.21936 Eigenvalues --- 0.21996 0.22943 0.24946 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31136 0.31656 Eigenvalues --- 0.33827 0.33925 0.34277 0.34339 0.34355 Eigenvalues --- 0.34432 0.34450 0.35096 0.35195 0.35201 Eigenvalues --- 0.35285 0.35417 0.35471 0.41445 0.42766 Eigenvalues --- 0.47824 0.50530 0.61489 0.97867 1.03134 Eigenvalues --- 1.03919 RFO step: Lambda=-1.62890331D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03999825 RMS(Int)= 0.00254531 Iteration 2 RMS(Cart)= 0.00246503 RMS(Int)= 0.00128245 Iteration 3 RMS(Cart)= 0.00001194 RMS(Int)= 0.00128241 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00128241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77213 0.00126 0.00000 0.00385 0.00384 2.77597 R2 2.78245 0.00132 0.00000 0.00404 0.00402 2.78647 R3 3.18632 -0.00679 0.00000 -0.03603 -0.03603 3.15029 R4 2.07622 -0.00057 0.00000 -0.00167 -0.00167 2.07455 R5 2.59474 -0.00191 0.00000 -0.00374 -0.00374 2.59100 R6 2.05350 -0.00106 0.00000 -0.00300 -0.00300 2.05050 R7 2.66619 -0.00229 0.00000 -0.00549 -0.00547 2.66072 R8 2.05003 -0.00106 0.00000 -0.00298 -0.00298 2.04705 R9 2.67733 0.00255 0.00000 0.00558 0.00559 2.68292 R10 2.05520 -0.00110 0.00000 -0.00312 -0.00312 2.05208 R11 2.59203 -0.00456 0.00000 -0.00901 -0.00902 2.58301 R12 2.04917 -0.00078 0.00000 -0.00218 -0.00218 2.04698 R13 2.84777 -0.00071 0.00000 -0.00222 -0.00222 2.84555 R14 2.29505 0.00411 0.00000 0.00419 0.00419 2.29924 R15 2.49781 0.00068 0.00000 0.00110 0.00110 2.49891 R16 2.78659 -0.00370 0.00000 -0.01047 -0.01047 2.77612 R17 2.85753 -0.00052 0.00000 -0.00167 -0.00167 2.85586 R18 2.06577 -0.00024 0.00000 -0.00068 -0.00068 2.06509 R19 2.06607 -0.00032 0.00000 -0.00093 -0.00093 2.06515 R20 2.06865 0.00019 0.00000 0.00054 0.00054 2.06919 R21 2.06761 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.06736 0.00007 0.00000 0.00019 0.00019 2.06755 R23 2.27409 0.00465 0.00000 0.00450 0.00450 2.27859 R24 2.27109 0.00540 0.00000 0.00519 0.00519 2.27628 A1 2.05393 0.00029 0.00000 0.00023 0.00017 2.05410 A2 1.83335 0.00043 0.00000 0.00244 0.00247 1.83582 A3 1.97426 -0.00114 0.00000 -0.01489 -0.01490 1.95936 A4 1.95359 -0.00095 0.00000 -0.00410 -0.00408 1.94951 A5 1.92141 0.00036 0.00000 0.00304 0.00301 1.92442 A6 1.69143 0.00113 0.00000 0.01609 0.01611 1.70754 A7 2.10885 -0.00022 0.00000 0.00023 0.00015 2.10900 A8 2.05120 0.00040 0.00000 0.00188 0.00187 2.05308 A9 2.12252 -0.00018 0.00000 -0.00162 -0.00163 2.12089 A10 2.07795 -0.00027 0.00000 -0.00131 -0.00132 2.07663 A11 2.10962 0.00019 0.00000 0.00094 0.00095 2.11056 A12 2.09511 0.00008 0.00000 0.00026 0.00027 2.09538 A13 2.14123 0.00055 0.00000 0.00169 0.00168 2.14291 A14 2.07373 -0.00014 0.00000 -0.00005 -0.00005 2.07368 A15 2.06821 -0.00040 0.00000 -0.00166 -0.00166 2.06655 A16 2.08838 0.00041 0.00000 0.00152 0.00150 2.08987 A17 2.09784 -0.00100 0.00000 -0.00568 -0.00567 2.09217 A18 2.09685 0.00059 0.00000 0.00416 0.00418 2.10102 A19 2.09543 -0.00076 0.00000 -0.00235 -0.00241 2.09302 A20 2.02155 0.00257 0.00000 0.00976 0.00979 2.03134 A21 2.16462 -0.00181 0.00000 -0.00756 -0.00753 2.15709 A22 2.09776 0.00464 0.00000 0.01857 0.01840 2.11615 A23 1.95819 0.00010 0.00000 0.00051 0.00034 1.95853 A24 2.22715 -0.00473 0.00000 -0.01866 -0.01882 2.20833 A25 2.03345 0.00006 0.00000 0.00025 0.00025 2.03370 A26 1.87709 -0.00091 0.00000 -0.00449 -0.00449 1.87260 A27 1.87102 0.00074 0.00000 0.00508 0.00506 1.87608 A28 1.87212 0.00070 0.00000 0.00485 0.00483 1.87695 A29 1.97231 -0.00047 0.00000 -0.00491 -0.00491 1.96740 A30 1.97299 -0.00041 0.00000 -0.00440 -0.00440 1.96859 A31 1.89295 0.00046 0.00000 0.00479 0.00476 1.89772 A32 1.90054 -0.00008 0.00000 0.00073 0.00074 1.90128 A33 1.94321 -0.00050 0.00000 -0.00365 -0.00366 1.93955 A34 1.94233 -0.00045 0.00000 -0.00349 -0.00350 1.93883 A35 1.88642 0.00044 0.00000 0.00400 0.00400 1.89041 A36 1.88700 0.00038 0.00000 0.00338 0.00338 1.89039 A37 1.90266 0.00027 0.00000 -0.00053 -0.00054 1.90212 A38 1.96747 0.00459 0.00000 0.01854 0.01069 1.97815 A39 2.02536 0.00357 0.00000 0.01451 0.00667 2.03203 A40 2.29035 -0.00816 0.00000 -0.03210 -0.04018 2.25017 D1 0.00898 0.00036 0.00000 0.02390 0.02392 0.03291 D2 -3.09550 0.00018 0.00000 0.00916 0.00917 -3.08634 D3 2.19575 -0.00036 0.00000 0.02065 0.02067 2.21642 D4 -0.90873 -0.00053 0.00000 0.00591 0.00592 -0.90282 D5 -2.26373 0.00072 0.00000 0.03469 0.03466 -2.22907 D6 0.91497 0.00055 0.00000 0.01995 0.01990 0.93488 D7 0.01353 -0.00025 0.00000 -0.02437 -0.02436 -0.01083 D8 -3.06990 -0.00012 0.00000 -0.02144 -0.02142 -3.09132 D9 -2.11257 -0.00024 0.00000 -0.02437 -0.02437 -2.13694 D10 1.08719 -0.00011 0.00000 -0.02144 -0.02143 1.06575 D11 2.31039 -0.00129 0.00000 -0.04305 -0.04308 2.26731 D12 -0.77303 -0.00116 0.00000 -0.04013 -0.04015 -0.81318 D13 1.02625 0.00013 0.00000 0.09299 0.09243 1.11868 D14 -2.11131 -0.00070 0.00000 -0.11949 -0.11886 -2.23017 D15 -3.00871 0.00017 0.00000 0.09233 0.09172 -2.91698 D16 0.13692 -0.00067 0.00000 -0.12015 -0.11958 0.01735 D17 -1.00248 0.00083 0.00000 0.10248 0.10187 -0.90061 D18 2.14314 -0.00001 0.00000 -0.10999 -0.10942 2.03372 D19 -0.03321 -0.00029 0.00000 -0.01288 -0.01288 -0.04609 D20 -3.14071 -0.00014 0.00000 -0.00935 -0.00935 3.13313 D21 3.06974 -0.00010 0.00000 0.00255 0.00253 3.07228 D22 -0.03776 0.00005 0.00000 0.00608 0.00607 -0.03169 D23 0.03708 0.00015 0.00000 0.00172 0.00171 0.03879 D24 -3.09807 0.00016 0.00000 0.00527 0.00526 -3.09281 D25 -3.13831 -0.00000 0.00000 -0.00177 -0.00178 -3.14009 D26 0.00972 0.00001 0.00000 0.00178 0.00178 0.01150 D27 -0.01464 -0.00004 0.00000 -0.00238 -0.00238 -0.01702 D28 3.11046 -0.00016 0.00000 -0.00206 -0.00206 3.10840 D29 3.12053 -0.00005 0.00000 -0.00592 -0.00592 3.11461 D30 -0.03755 -0.00017 0.00000 -0.00560 -0.00560 -0.04315 D31 -0.01073 0.00010 0.00000 0.01403 0.01402 0.00329 D32 3.06769 0.00011 0.00000 0.01147 0.01148 3.07917 D33 -3.13584 0.00023 0.00000 0.01380 0.01379 -3.12205 D34 -0.05742 0.00025 0.00000 0.01124 0.01125 -0.04617 D35 0.16954 -0.00030 0.00000 -0.01909 -0.01923 0.15031 D36 -2.98535 0.00018 0.00000 0.01261 0.01275 -2.97260 D37 -2.91131 -0.00021 0.00000 -0.01626 -0.01640 -2.92771 D38 0.21698 0.00027 0.00000 0.01543 0.01558 0.23256 D39 -3.13710 -0.00015 0.00000 -0.01195 -0.01168 3.13441 D40 -0.01003 0.00047 0.00000 0.02299 0.02271 0.01269 D41 -3.12839 0.00007 0.00000 0.00652 0.00652 -3.12187 D42 -1.00255 -0.00058 0.00000 0.00103 0.00101 -1.00154 D43 1.02752 0.00067 0.00000 0.01154 0.01156 1.03908 D44 3.14005 -0.00001 0.00000 0.00013 0.00013 3.14018 D45 -1.06493 0.00018 0.00000 0.00331 0.00330 -1.06162 D46 1.06165 -0.00015 0.00000 -0.00238 -0.00237 1.05927 D47 1.07856 -0.00005 0.00000 -0.00034 -0.00034 1.07822 D48 -3.12642 0.00013 0.00000 0.00284 0.00283 -3.12359 D49 -0.99985 -0.00019 0.00000 -0.00285 -0.00284 -1.00269 D50 -1.07989 0.00003 0.00000 0.00061 0.00061 -1.07928 D51 0.99832 0.00021 0.00000 0.00378 0.00378 1.00210 D52 3.12490 -0.00012 0.00000 -0.00190 -0.00190 3.12300 Item Value Threshold Converged? Maximum Force 0.008156 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.223759 0.001800 NO RMS Displacement 0.040414 0.001200 NO Predicted change in Energy=-8.612590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000542 -0.010557 0.016667 2 6 0 0.012320 -0.035482 1.485377 3 6 0 1.195162 -0.011739 2.178366 4 6 0 2.406536 -0.019605 1.460767 5 6 0 2.459660 -0.004924 0.042095 6 6 0 1.299052 -0.002325 -0.679925 7 6 0 1.252588 0.091053 -2.182110 8 8 0 0.209605 0.310844 -2.768841 9 8 0 2.437476 -0.112984 -2.732625 10 6 0 2.498623 -0.052580 -4.199167 11 6 0 3.926634 -0.340388 -4.601459 12 1 0 4.002550 -0.303474 -5.693168 13 1 0 4.611587 0.403618 -4.183871 14 1 0 4.236349 -1.335613 -4.268805 15 1 0 1.793446 -0.791316 -4.588012 16 1 0 2.166037 0.943405 -4.501950 17 1 0 3.418292 0.019334 -0.461687 18 1 0 3.341469 -0.047164 2.012447 19 1 0 1.206119 -0.022206 3.261510 20 1 0 -0.943226 -0.094610 1.996094 21 7 0 -0.933192 -1.316732 -0.434072 22 8 0 -2.082608 -1.227625 -0.080787 23 8 0 -0.442675 -2.076672 -1.229582 24 1 0 -0.649627 0.780869 -0.380206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468978 0.000000 3 C 2.470354 1.371099 0.000000 4 C 2.807050 2.394395 1.407990 0.000000 5 C 2.460340 2.841385 2.482469 1.419742 0.000000 6 C 1.474534 2.518990 2.860194 2.410267 1.366870 7 C 2.532841 3.873595 4.362065 3.822879 2.532454 8 O 2.811853 4.272849 5.054725 4.777583 3.614391 9 O 3.676008 4.866101 5.066698 4.194546 2.776913 10 C 4.901107 6.204518 6.509501 5.660780 4.241709 11 C 6.071128 7.243231 7.316760 6.258130 4.881306 12 H 6.979453 8.217376 8.362271 7.335301 5.946670 13 H 6.252023 7.313442 7.233432 6.074809 4.759883 14 H 6.170275 7.255576 7.250342 6.156955 4.848837 15 H 5.003104 6.374147 6.837364 6.128552 4.743432 16 H 5.101177 6.437764 6.817735 6.044769 4.651224 17 H 3.452266 3.923610 3.451543 2.172786 1.083218 18 H 3.892751 3.370634 2.153001 1.085914 2.159087 19 H 3.461960 2.140089 1.083250 2.164181 3.454894 20 H 2.194049 1.085079 2.147742 3.393097 3.925021 21 N 1.667062 2.493969 3.613548 4.052992 3.668654 22 O 2.413659 2.874508 4.162442 4.897766 4.705560 23 O 2.453050 3.427023 4.308198 4.425778 3.785876 24 H 1.097805 2.141262 3.252347 3.656512 3.234730 6 7 8 9 10 6 C 0.000000 7 C 1.505802 0.000000 8 O 2.376666 1.216707 0.000000 9 O 2.349858 1.322368 2.268117 0.000000 10 C 3.718408 2.375237 2.723511 1.469058 0.000000 11 C 4.732537 3.631792 4.195104 2.400384 1.511254 12 H 5.703700 4.477217 4.828614 3.354185 2.134663 13 H 4.838937 3.922705 4.624756 2.664535 2.161705 14 H 4.825498 3.910563 4.601672 2.662820 2.161184 15 H 4.017471 2.619058 2.651923 2.077828 1.092797 16 H 4.031618 2.634871 2.689131 2.078496 1.092829 17 H 2.130558 2.766817 3.962779 2.477230 3.849639 18 H 3.379696 4.687946 5.726907 4.830864 6.268538 19 H 3.942581 5.444996 6.121201 6.119978 7.571868 20 H 3.492479 4.723713 4.919149 5.812940 7.087267 21 N 2.602119 3.132912 3.066943 4.253677 5.248941 22 O 3.646361 4.156682 3.853149 5.357782 6.271320 23 O 2.763811 2.912089 2.914622 3.796114 4.643988 24 H 2.121456 2.709452 2.581624 3.982846 5.019022 11 12 13 14 15 11 C 0.000000 12 H 1.094967 0.000000 13 H 1.094114 1.774509 0.000000 14 H 1.094100 1.774481 1.781275 0.000000 15 H 2.180369 2.517837 3.087574 2.523079 0.000000 16 H 2.181221 2.519223 2.524531 3.087793 1.776369 17 H 4.186350 5.273894 3.927630 4.123014 4.508196 18 H 6.646213 7.738167 6.341195 6.474182 6.820278 19 H 8.326387 9.385382 8.198306 8.222711 7.908949 20 H 8.203881 9.144894 8.324431 8.222959 7.164163 21 N 6.475977 7.283292 6.911236 6.436591 4.996583 22 O 7.571965 8.329587 8.019258 7.581581 5.960640 23 O 5.785767 6.544300 6.358084 5.628438 4.234552 24 H 6.326007 7.144657 6.503119 6.593441 5.113317 16 17 18 19 20 16 H 0.000000 17 H 4.329639 0.000000 18 H 6.693298 2.476219 0.000000 19 H 7.881951 4.331008 2.473964 0.000000 20 H 7.278020 5.007646 4.284988 2.495236 0.000000 21 N 5.591161 4.552060 5.086254 4.462037 2.720182 22 O 6.504693 5.653308 5.932598 4.841457 2.625900 23 O 5.160876 4.459817 5.380464 5.206655 3.818915 24 H 4.994313 4.139389 4.726444 4.165431 2.549405 21 22 23 24 21 N 0.000000 22 O 1.205780 0.000000 23 O 1.204555 2.174854 0.000000 24 H 2.117367 2.485384 2.988279 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.471961 -0.161734 -0.521378 2 6 0 -2.710457 0.612788 -0.366008 3 6 0 -2.671909 1.935104 -0.005579 4 6 0 -1.426390 2.531066 0.270005 5 6 0 -0.196223 1.833080 0.146817 6 6 0 -0.196545 0.520711 -0.235312 7 6 0 1.057586 -0.279467 -0.468353 8 8 0 1.020615 -1.365990 -1.014683 9 8 0 2.133338 0.328565 0.002513 10 6 0 3.411605 -0.375433 -0.166464 11 6 0 4.483898 0.482873 0.463924 12 1 0 5.450888 -0.018956 0.354146 13 1 0 4.545836 1.459409 -0.025592 14 1 0 4.292729 0.631116 1.530945 15 1 0 3.315056 -1.351694 0.314990 16 1 0 3.565483 -0.526188 -1.237850 17 1 0 0.737394 2.346793 0.341284 18 1 0 -1.402639 3.565473 0.599620 19 1 0 -3.583920 2.509675 0.101821 20 1 0 -3.650870 0.095542 -0.525619 21 7 0 -1.677523 -1.510720 0.436263 22 8 0 -2.576001 -2.225583 0.068006 23 8 0 -0.801038 -1.744093 1.228895 24 1 0 -1.420223 -0.673255 -1.491350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1007931 0.4808507 0.3649021 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 894.4779864681 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 6.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.001344 -0.001942 -0.004793 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1944. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1599 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1944. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1298 793. Error on total polarization charges = 0.00557 SCF Done: E(RB3LYP) = -704.295144896 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 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 -0.003933893 -0.010295200 0.001389319 2 6 0.000731347 0.001384908 0.001521091 3 6 0.000430419 0.000341504 0.000392446 4 6 -0.000484996 -0.000238356 0.001732384 5 6 -0.000809038 0.000663479 -0.002414048 6 6 0.002318753 0.000191161 -0.001284337 7 6 -0.001771736 -0.002760274 0.001647885 8 8 0.000274362 0.002015075 -0.000009417 9 8 0.001785864 0.000744151 -0.002276533 10 6 -0.000697988 -0.000007025 0.002642426 11 6 0.000666982 -0.000034029 -0.000748838 12 1 0.000078852 -0.000014815 0.000104478 13 1 0.000041923 -0.000019394 0.000094313 14 1 0.000038176 0.000014506 0.000083703 15 1 0.000008379 0.000041308 -0.000152840 16 1 0.000032984 0.000011545 -0.000181645 17 1 0.000188782 0.000168132 0.000382576 18 1 0.000164781 0.000001351 -0.000144998 19 1 0.000030431 -0.000148935 0.000071943 20 1 -0.000356758 -0.000466792 -0.000285590 21 7 -0.000532465 0.024536200 -0.019076975 22 8 -0.003896537 -0.005881769 0.011276724 23 8 0.005298513 -0.011009446 0.004486634 24 1 0.000392863 0.000762714 0.000749301 ------------------------------------------------------------------- Cartesian Forces: Max 0.024536200 RMS 0.004557672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008510663 RMS 0.002176493 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.52D-03 DEPred=-8.61D-04 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.90D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00605 0.00673 0.00699 0.00863 Eigenvalues --- 0.01378 0.01438 0.01679 0.01896 0.01948 Eigenvalues --- 0.02021 0.02173 0.02231 0.02714 0.04124 Eigenvalues --- 0.04725 0.05391 0.05511 0.05699 0.05930 Eigenvalues --- 0.06734 0.07528 0.09945 0.11801 0.13516 Eigenvalues --- 0.15988 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16014 0.16094 0.17942 0.20002 0.21285 Eigenvalues --- 0.21976 0.22030 0.22978 0.24957 0.24999 Eigenvalues --- 0.25000 0.25000 0.25189 0.31158 0.31658 Eigenvalues --- 0.33742 0.33867 0.34278 0.34339 0.34354 Eigenvalues --- 0.34429 0.34449 0.34753 0.35109 0.35212 Eigenvalues --- 0.35285 0.35415 0.35468 0.41342 0.42563 Eigenvalues --- 0.47554 0.49900 0.61502 0.96576 1.01662 Eigenvalues --- 1.03538 RFO step: Lambda=-5.08549022D-03 EMin= 2.27850334D-03 Quartic linear search produced a step of -0.74069. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03257372 RMS(Int)= 0.00213182 Iteration 2 RMS(Cart)= 0.00236064 RMS(Int)= 0.00062174 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00062171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77597 0.00171 -0.00284 0.00870 0.00587 2.78183 R2 2.78647 0.00229 -0.00298 0.00932 0.00635 2.79282 R3 3.15029 -0.00562 0.02669 -0.07855 -0.05186 3.09843 R4 2.07455 0.00005 0.00124 -0.00346 -0.00222 2.07233 R5 2.59100 0.00024 0.00277 -0.00774 -0.00497 2.58603 R6 2.05050 0.00020 0.00222 -0.00616 -0.00394 2.04656 R7 2.66072 -0.00042 0.00405 -0.01157 -0.00753 2.65319 R8 2.04705 0.00007 0.00221 -0.00618 -0.00397 2.04307 R9 2.68292 0.00156 -0.00414 0.01220 0.00806 2.69098 R10 2.05208 0.00007 0.00231 -0.00647 -0.00416 2.04792 R11 2.58301 -0.00062 0.00668 -0.01906 -0.01238 2.57063 R12 2.04698 -0.00000 0.00162 -0.00455 -0.00293 2.04405 R13 2.84555 -0.00119 0.00164 -0.00517 -0.00353 2.84203 R14 2.29924 0.00013 -0.00310 0.00882 0.00572 2.30496 R15 2.49891 0.00180 -0.00082 0.00274 0.00193 2.50084 R16 2.77612 -0.00181 0.00775 -0.02257 -0.01481 2.76131 R17 2.85586 0.00091 0.00124 -0.00305 -0.00181 2.85404 R18 2.06509 0.00003 0.00050 -0.00140 -0.00090 2.06419 R19 2.06515 0.00004 0.00069 -0.00191 -0.00123 2.06392 R20 2.06919 -0.00010 -0.00040 0.00108 0.00068 2.06987 R21 2.06758 0.00003 0.00003 -0.00007 -0.00004 2.06754 R22 2.06755 0.00004 -0.00014 0.00042 0.00028 2.06783 R23 2.27859 0.00659 -0.00333 0.01041 0.00707 2.28567 R24 2.27628 0.00612 -0.00384 0.01178 0.00794 2.28422 A1 2.05410 -0.00070 -0.00012 -0.00012 -0.00024 2.05386 A2 1.83582 -0.00087 -0.00183 0.00412 0.00230 1.83812 A3 1.95936 -0.00031 0.01104 -0.03044 -0.01942 1.93994 A4 1.94951 0.00171 0.00302 -0.00707 -0.00405 1.94546 A5 1.92442 0.00009 -0.00223 0.00635 0.00406 1.92848 A6 1.70754 0.00032 -0.01193 0.03277 0.02085 1.72840 A7 2.10900 0.00064 -0.00011 0.00065 0.00056 2.10956 A8 2.05308 -0.00075 -0.00139 0.00311 0.00172 2.05480 A9 2.12089 0.00011 0.00121 -0.00333 -0.00213 2.11876 A10 2.07663 -0.00033 0.00098 -0.00296 -0.00197 2.07465 A11 2.11056 0.00020 -0.00070 0.00210 0.00140 2.11196 A12 2.09538 0.00013 -0.00020 0.00065 0.00045 2.09583 A13 2.14291 0.00024 -0.00125 0.00359 0.00234 2.14526 A14 2.07368 0.00010 0.00004 0.00004 0.00008 2.07376 A15 2.06655 -0.00034 0.00123 -0.00366 -0.00243 2.06412 A16 2.08987 0.00052 -0.00111 0.00334 0.00224 2.09211 A17 2.09217 -0.00070 0.00420 -0.01217 -0.00798 2.08420 A18 2.10102 0.00018 -0.00309 0.00881 0.00571 2.10673 A19 2.09302 -0.00036 0.00179 -0.00529 -0.00349 2.08953 A20 2.03134 0.00162 -0.00725 0.02125 0.01399 2.04532 A21 2.15709 -0.00128 0.00557 -0.01636 -0.01080 2.14629 A22 2.11615 0.00047 -0.01363 0.03822 0.02469 2.14085 A23 1.95853 -0.00078 -0.00025 0.00008 -0.00007 1.95846 A24 2.20833 0.00035 0.01394 -0.03897 -0.02493 2.18340 A25 2.03370 0.00047 -0.00018 0.00078 0.00060 2.03430 A26 1.87260 0.00015 0.00333 -0.00912 -0.00580 1.86680 A27 1.87608 0.00003 -0.00375 0.01042 0.00666 1.88274 A28 1.87695 0.00006 -0.00358 0.01000 0.00640 1.88336 A29 1.96740 -0.00010 0.00364 -0.01008 -0.00644 1.96096 A30 1.96859 -0.00012 0.00326 -0.00906 -0.00580 1.96279 A31 1.89772 0.00000 -0.00353 0.00948 0.00592 1.90364 A32 1.90128 0.00015 -0.00054 0.00148 0.00094 1.90222 A33 1.93955 -0.00001 0.00271 -0.00745 -0.00475 1.93480 A34 1.93883 -0.00006 0.00259 -0.00716 -0.00458 1.93425 A35 1.89041 -0.00002 -0.00296 0.00803 0.00507 1.89548 A36 1.89039 -0.00002 -0.00251 0.00677 0.00427 1.89466 A37 1.90212 -0.00004 0.00040 -0.00090 -0.00052 1.90160 A38 1.97815 0.00159 -0.00792 0.04373 0.03195 2.01011 A39 2.03203 0.00320 -0.00494 0.03632 0.02751 2.05954 A40 2.25017 -0.00120 0.02976 -0.06270 -0.03680 2.21337 D1 0.03291 -0.00052 -0.01772 0.03458 0.01687 0.04978 D2 -3.08634 -0.00033 -0.00679 0.01298 0.00620 -3.08013 D3 2.21642 0.00053 -0.01531 0.02853 0.01323 2.22966 D4 -0.90282 0.00072 -0.00438 0.00694 0.00256 -0.90025 D5 -2.22907 0.00034 -0.02567 0.05630 0.03059 -2.19848 D6 0.93488 0.00053 -0.01474 0.03470 0.01992 0.95480 D7 -0.01083 0.00037 0.01804 -0.03546 -0.01742 -0.02824 D8 -3.09132 0.00074 0.01587 -0.02786 -0.01197 -3.10329 D9 -2.13694 0.00066 0.01805 -0.03494 -0.01690 -2.15384 D10 1.06575 0.00103 0.01588 -0.02734 -0.01145 1.05430 D11 2.26731 -0.00065 0.03191 -0.07379 -0.04191 2.22540 D12 -0.81318 -0.00028 0.02974 -0.06619 -0.03646 -0.84964 D13 1.11868 -0.00812 -0.06847 -0.05139 -0.11983 0.99885 D14 -2.23017 0.00775 0.08804 0.01767 0.10568 -2.12449 D15 -2.91698 -0.00851 -0.06794 -0.05326 -0.12117 -3.03815 D16 0.01735 0.00736 0.08857 0.01580 0.10435 0.12170 D17 -0.90061 -0.00766 -0.07546 -0.03190 -0.10734 -1.00795 D18 2.03372 0.00821 0.08105 0.03715 0.11817 2.15189 D19 -0.04609 0.00029 0.00954 -0.01966 -0.01013 -0.05622 D20 3.13313 0.00026 0.00692 -0.01324 -0.00632 3.12680 D21 3.07228 0.00008 -0.00188 0.00287 0.00099 3.07326 D22 -0.03169 0.00005 -0.00449 0.00929 0.00479 -0.02690 D23 0.03879 0.00009 -0.00126 0.00501 0.00374 0.04253 D24 -3.09281 -0.00011 -0.00390 0.00839 0.00449 -3.08831 D25 -3.14009 0.00013 0.00132 -0.00132 -0.00001 -3.14010 D26 0.01150 -0.00007 -0.00132 0.00207 0.00075 0.01224 D27 -0.01702 -0.00026 0.00177 -0.00636 -0.00460 -0.02162 D28 3.10840 -0.00032 0.00153 -0.00798 -0.00644 3.10196 D29 3.11461 -0.00006 0.00439 -0.00972 -0.00533 3.10928 D30 -0.04315 -0.00012 0.00415 -0.01133 -0.00718 -0.05033 D31 0.00329 0.00002 -0.01038 0.02193 0.01154 0.01482 D32 3.07917 -0.00028 -0.00850 0.01516 0.00668 3.08585 D33 -3.12205 0.00007 -0.01021 0.02375 0.01353 -3.10852 D34 -0.04617 -0.00022 -0.00833 0.01698 0.00867 -0.03750 D35 0.15031 0.00128 0.01425 -0.01841 -0.00413 0.14618 D36 -2.97260 -0.00066 -0.00944 0.01853 0.00905 -2.96355 D37 -2.92771 0.00162 0.01215 -0.01100 0.00119 -2.92652 D38 0.23256 -0.00031 -0.01154 0.02594 0.01437 0.24694 D39 3.13441 0.00104 0.00865 -0.00917 -0.00059 3.13382 D40 0.01269 -0.00102 -0.01682 0.02910 0.01233 0.02502 D41 -3.12187 0.00004 -0.00483 0.00900 0.00417 -3.11770 D42 -1.00154 0.00002 -0.00075 -0.00226 -0.00303 -1.00457 D43 1.03908 0.00007 -0.00856 0.01931 0.01076 1.04984 D44 3.14018 -0.00002 -0.00010 -0.00002 -0.00012 3.14007 D45 -1.06162 0.00005 -0.00245 0.00628 0.00383 -1.05779 D46 1.05927 -0.00005 0.00176 -0.00495 -0.00318 1.05609 D47 1.07822 -0.00009 0.00025 -0.00115 -0.00090 1.07731 D48 -3.12359 -0.00003 -0.00210 0.00515 0.00304 -3.12054 D49 -1.00269 -0.00013 0.00211 -0.00608 -0.00397 -1.00666 D50 -1.07928 0.00008 -0.00045 0.00115 0.00070 -1.07858 D51 1.00210 0.00015 -0.00280 0.00745 0.00465 1.00675 D52 3.12300 0.00005 0.00141 -0.00378 -0.00237 3.12063 Item Value Threshold Converged? Maximum Force 0.008511 0.000450 NO RMS Force 0.002176 0.000300 NO Maximum Displacement 0.161643 0.001800 NO RMS Displacement 0.033001 0.001200 NO Predicted change in Energy=-2.380737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014028 -0.000688 0.010588 2 6 0 0.009853 -0.048220 1.481709 3 6 0 1.194784 -0.023867 2.165849 4 6 0 2.396642 -0.021561 1.440061 5 6 0 2.441168 0.007334 0.017045 6 6 0 1.283380 0.008769 -0.697095 7 6 0 1.247137 0.108623 -2.197273 8 8 0 0.220345 0.328852 -2.817716 9 8 0 2.433859 -0.107040 -2.741827 10 6 0 2.505000 -0.042719 -4.199896 11 6 0 3.932142 -0.351963 -4.585411 12 1 0 4.022822 -0.314140 -5.676324 13 1 0 4.620018 0.380410 -4.152402 14 1 0 4.218582 -1.352247 -4.246652 15 1 0 1.798540 -0.772091 -4.602506 16 1 0 2.197514 0.959196 -4.507266 17 1 0 3.399138 0.044909 -0.483838 18 1 0 3.334406 -0.052851 1.982329 19 1 0 1.214419 -0.044981 3.246612 20 1 0 -0.939188 -0.114048 1.999264 21 7 0 -0.938900 -1.274191 -0.448932 22 8 0 -2.060049 -1.285991 0.004751 23 8 0 -0.442695 -2.103124 -1.175388 24 1 0 -0.653251 0.814757 -0.348629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472082 0.000000 3 C 2.471217 1.368467 0.000000 4 C 2.802705 2.387301 1.404008 0.000000 5 C 2.455218 2.838948 2.484313 1.424005 0.000000 6 C 1.477895 2.524343 2.864500 2.409918 1.360320 7 C 2.545023 3.884634 4.365448 3.816871 2.517772 8 O 2.857067 4.321058 5.090173 4.794551 3.615425 9 O 3.685003 4.870064 5.062362 4.182927 2.761251 10 C 4.906674 6.205355 6.499210 5.641037 4.217721 11 C 6.067855 7.230945 7.292482 6.226816 4.851257 12 H 6.981073 8.210485 8.341567 7.305682 5.917721 13 H 6.241002 7.292500 7.198331 6.031635 4.719201 14 H 6.153519 7.226895 7.213052 6.117915 4.815264 15 H 5.016085 6.382873 6.836300 6.118303 4.728713 16 H 5.120869 6.455120 6.819263 6.030939 4.629773 17 H 3.449092 3.919094 3.447426 2.170438 1.081665 18 H 3.886193 3.362038 2.147674 1.083714 2.159592 19 H 3.461632 2.136790 1.081147 2.159127 3.455106 20 H 2.196271 1.082994 2.142363 3.383641 3.920554 21 N 1.639621 2.475987 3.599027 4.032767 3.644763 22 O 2.416245 2.828070 4.105757 4.849845 4.683354 23 O 2.451638 3.389336 4.262454 4.385807 3.767306 24 H 1.096628 2.129454 3.231273 3.633275 3.218864 6 7 8 9 10 6 C 0.000000 7 C 1.503935 0.000000 8 O 2.393644 1.219735 0.000000 9 O 2.349030 1.323388 2.257300 0.000000 10 C 3.710071 2.369730 2.695949 1.461220 0.000000 11 C 4.718588 3.622788 4.167217 2.388230 1.510294 12 H 5.692234 4.470676 4.800407 3.343496 2.134781 13 H 4.817719 3.908033 4.597953 2.647003 2.157451 14 H 4.802825 3.894044 4.566602 2.645804 2.157177 15 H 4.015890 2.620085 2.624548 2.075585 1.092321 16 H 4.031917 2.638704 2.676025 2.075932 1.092181 17 H 2.126785 2.751550 3.953775 2.460359 3.823121 18 H 3.374880 4.674595 5.734414 4.809529 6.237622 19 H 3.944676 5.446150 6.156623 6.111652 7.557519 20 H 3.496462 4.737144 4.974332 5.818543 7.092046 21 N 2.578003 3.122120 3.086217 4.242064 5.238960 22 O 3.653425 4.210860 3.971679 5.397113 6.329649 23 O 2.769150 2.965064 3.008549 3.835706 4.699129 24 H 2.126402 2.743645 2.663769 4.013397 5.053917 11 12 13 14 15 11 C 0.000000 12 H 1.095328 0.000000 13 H 1.094093 1.778028 0.000000 14 H 1.094246 1.777624 1.781049 0.000000 15 H 2.174640 2.512018 3.080843 2.513925 0.000000 16 H 2.175817 2.513927 2.515839 3.081461 1.779215 17 H 4.155058 5.242119 3.880911 4.096621 4.493644 18 H 6.601664 7.693968 6.282948 6.424204 6.799724 19 H 8.295833 9.358331 8.156253 8.178199 7.904337 20 H 8.194170 9.142004 8.306158 8.194340 7.177155 21 N 6.456626 7.270901 6.881494 6.405341 4.999786 22 O 7.605811 8.379763 8.042519 7.582878 6.031552 23 O 5.816702 6.587846 6.376646 5.632404 4.305800 24 H 6.351173 7.178050 6.516496 6.604941 5.159926 16 17 18 19 20 16 H 0.000000 17 H 4.297417 0.000000 18 H 6.665704 2.468952 0.000000 19 H 7.880195 4.324041 2.468364 0.000000 20 H 7.302444 5.001213 4.274066 2.489713 0.000000 21 N 5.594210 4.534293 5.065950 4.450257 2.709169 22 O 6.597425 5.640278 5.876360 4.771993 2.570577 23 O 5.239266 4.455554 5.333037 5.151317 3.779067 24 H 5.044005 4.127082 4.699736 4.141630 2.541071 21 22 23 24 21 N 0.000000 22 O 1.209522 0.000000 23 O 1.208755 2.162469 0.000000 24 H 2.110772 2.552861 3.040048 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.470478 -0.163981 -0.542712 2 6 0 -2.704204 0.619277 -0.365367 3 6 0 -2.652810 1.937303 -0.000855 4 6 0 -1.403251 2.517631 0.269440 5 6 0 -0.175408 1.809401 0.133048 6 6 0 -0.185061 0.504496 -0.251142 7 6 0 1.070786 -0.289375 -0.484459 8 8 0 1.068577 -1.378514 -1.033571 9 8 0 2.142077 0.313564 0.005597 10 6 0 3.416411 -0.381940 -0.160271 11 6 0 4.473284 0.471528 0.499728 12 1 0 5.445745 -0.021710 0.395900 13 1 0 4.529406 1.456725 0.027206 14 1 0 4.260010 0.600031 1.565268 15 1 0 3.325008 -1.365127 0.306799 16 1 0 3.592156 -0.510265 -1.230553 17 1 0 0.757829 2.322993 0.320908 18 1 0 -1.367263 3.547011 0.606366 19 1 0 -3.556976 2.518268 0.116806 20 1 0 -3.649023 0.113741 -0.522294 21 7 0 -1.672304 -1.504649 0.379368 22 8 0 -2.650038 -2.166749 0.117442 23 8 0 -0.861256 -1.722974 1.248634 24 1 0 -1.441262 -0.637790 -1.531269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1135908 0.4770893 0.3651636 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 894.6065984152 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000594 -0.000069 -0.001475 Ang= -0.18 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.000791 0.001863 0.003324 Ang= 0.45 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= 11701875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 1961 458. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1930 611. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.297481830 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0092 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 -0.007022418 -0.011079004 -0.004890559 2 6 0.000392894 0.001681202 0.001005182 3 6 -0.000523194 0.000424802 0.000699294 4 6 0.001423764 -0.000164860 -0.002899769 5 6 0.003478360 0.001172901 0.004235364 6 6 -0.002556422 0.002061429 -0.004001445 7 6 -0.005350999 -0.004077592 -0.007296728 8 8 0.001251258 0.001727537 0.007678757 9 8 0.002648237 0.001055672 0.002858885 10 6 0.000903247 -0.000504642 0.000122544 11 6 0.001189103 -0.000211450 -0.000888449 12 1 0.000446477 -0.000082011 0.000495357 13 1 0.000466465 -0.000078778 -0.000367842 14 1 0.000383919 0.000027201 -0.000348114 15 1 -0.000939352 0.000334532 0.000003780 16 1 -0.000944885 0.000267680 -0.000111773 17 1 0.000855899 -0.000275248 -0.000541892 18 1 0.001596755 -0.000012441 0.000519829 19 1 -0.000163776 -0.000087308 0.001588340 20 1 -0.001738713 -0.000727089 -0.000118281 21 7 -0.000595232 -0.002273902 0.001206613 22 8 -0.003088542 0.006522881 0.004076457 23 8 0.007688362 0.001178828 -0.003187464 24 1 0.000198794 0.003119661 0.000161914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011079004 RMS 0.002935588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010819007 RMS 0.002095130 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -8.17D-04 DEPred=-2.38D-03 R= 3.43D-01 Trust test= 3.43D-01 RLast= 2.56D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00605 0.00670 0.00704 0.01090 Eigenvalues --- 0.01429 0.01464 0.01698 0.01903 0.01948 Eigenvalues --- 0.02034 0.02195 0.02235 0.02727 0.04107 Eigenvalues --- 0.05265 0.05447 0.05593 0.05707 0.05934 Eigenvalues --- 0.06149 0.07551 0.10936 0.12276 0.13482 Eigenvalues --- 0.15986 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16086 0.17804 0.20006 0.21979 Eigenvalues --- 0.21995 0.22950 0.24829 0.24958 0.24997 Eigenvalues --- 0.25000 0.25069 0.30194 0.31386 0.32975 Eigenvalues --- 0.33669 0.34233 0.34335 0.34346 0.34355 Eigenvalues --- 0.34443 0.34529 0.34941 0.35148 0.35261 Eigenvalues --- 0.35351 0.35460 0.36993 0.41322 0.43371 Eigenvalues --- 0.47902 0.51578 0.61851 0.96777 1.01731 Eigenvalues --- 1.03539 RFO step: Lambda=-9.75900936D-04 EMin= 2.30153043D-03 Quartic linear search produced a step of -0.32313. Iteration 1 RMS(Cart)= 0.02369766 RMS(Int)= 0.00048389 Iteration 2 RMS(Cart)= 0.00118016 RMS(Int)= 0.00023267 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00023267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78183 0.00171 -0.00314 0.00738 0.00427 2.78610 R2 2.79282 0.00101 -0.00335 0.00662 0.00329 2.79611 R3 3.09843 -0.00710 0.02840 -0.06305 -0.03465 3.06378 R4 2.07233 0.00216 0.00126 0.00231 0.00357 2.07590 R5 2.58603 0.00262 0.00281 -0.00050 0.00231 2.58834 R6 2.04656 0.00151 0.00224 -0.00029 0.00195 2.04851 R7 2.65319 0.00349 0.00420 -0.00072 0.00345 2.65664 R8 2.04307 0.00159 0.00225 -0.00019 0.00206 2.04513 R9 2.69098 -0.00093 -0.00441 0.00463 0.00020 2.69118 R10 2.04792 0.00165 0.00235 -0.00019 0.00216 2.05008 R11 2.57063 0.00498 0.00691 -0.00306 0.00386 2.57449 R12 2.04405 0.00100 0.00165 -0.00044 0.00122 2.04527 R13 2.84203 -0.00223 0.00186 -0.00704 -0.00518 2.83685 R14 2.30496 -0.00465 -0.00320 0.00128 -0.00192 2.30304 R15 2.50084 0.00286 -0.00098 0.00434 0.00336 2.50420 R16 2.76131 0.00117 0.00817 -0.00903 -0.00086 2.76044 R17 2.85404 0.00270 0.00113 0.00404 0.00517 2.85921 R18 2.06419 0.00040 0.00051 0.00004 0.00055 2.06474 R19 2.06392 0.00053 0.00070 0.00004 0.00074 2.06466 R20 2.06987 -0.00046 -0.00039 -0.00032 -0.00071 2.06916 R21 2.06754 0.00007 0.00002 0.00010 0.00013 2.06767 R22 2.06783 -0.00001 -0.00015 0.00018 0.00003 2.06786 R23 2.28567 0.00433 -0.00374 0.00786 0.00412 2.28979 R24 2.28422 0.00425 -0.00424 0.00843 0.00419 2.28841 A1 2.05386 -0.00075 0.00002 -0.00283 -0.00278 2.05108 A2 1.83812 0.00090 -0.00154 0.00857 0.00700 1.84511 A3 1.93994 -0.00028 0.01109 -0.02197 -0.01095 1.92899 A4 1.94546 0.00026 0.00263 0.00142 0.00404 1.94950 A5 1.92848 -0.00036 -0.00228 -0.00388 -0.00620 1.92228 A6 1.72840 0.00052 -0.01194 0.02399 0.01206 1.74046 A7 2.10956 0.00016 -0.00023 0.00095 0.00081 2.11037 A8 2.05480 -0.00103 -0.00116 -0.00263 -0.00379 2.05101 A9 2.11876 0.00086 0.00121 0.00176 0.00298 2.12174 A10 2.07465 0.00035 0.00107 -0.00061 0.00047 2.07512 A11 2.11196 -0.00037 -0.00076 -0.00015 -0.00092 2.11104 A12 2.09583 0.00002 -0.00023 0.00057 0.00033 2.09616 A13 2.14526 -0.00029 -0.00130 0.00094 -0.00037 2.14489 A14 2.07376 0.00051 -0.00001 0.00189 0.00189 2.07565 A15 2.06412 -0.00022 0.00132 -0.00285 -0.00153 2.06260 A16 2.09211 -0.00036 -0.00121 0.00089 -0.00030 2.09182 A17 2.08420 0.00026 0.00441 -0.00531 -0.00092 2.08328 A18 2.10673 0.00010 -0.00319 0.00449 0.00129 2.10802 A19 2.08953 0.00090 0.00191 -0.00017 0.00180 2.09133 A20 2.04532 -0.00253 -0.00768 0.00391 -0.00381 2.04151 A21 2.14629 0.00163 0.00592 -0.00433 0.00155 2.14784 A22 2.14085 -0.00625 -0.01392 0.00386 -0.01146 2.12938 A23 1.95846 -0.00136 -0.00009 -0.00259 -0.00408 1.95438 A24 2.18340 0.00769 0.01414 0.00125 0.01396 2.19735 A25 2.03430 0.00125 -0.00027 0.00356 0.00329 2.03759 A26 1.86680 0.00154 0.00333 0.00085 0.00417 1.87098 A27 1.88274 -0.00085 -0.00379 0.00241 -0.00135 1.88139 A28 1.88336 -0.00077 -0.00363 0.00273 -0.00088 1.88248 A29 1.96096 0.00033 0.00367 -0.00260 0.00107 1.96203 A30 1.96279 0.00025 0.00330 -0.00241 0.00088 1.96367 A31 1.90364 -0.00056 -0.00345 -0.00051 -0.00392 1.89972 A32 1.90222 0.00043 -0.00054 0.00207 0.00152 1.90374 A33 1.93480 0.00063 0.00272 -0.00100 0.00173 1.93653 A34 1.93425 0.00048 0.00261 -0.00151 0.00111 1.93537 A35 1.89548 -0.00060 -0.00293 0.00131 -0.00163 1.89385 A36 1.89466 -0.00054 -0.00247 0.00085 -0.00163 1.89303 A37 1.90160 -0.00045 0.00034 -0.00161 -0.00124 1.90036 A38 2.01011 -0.00517 -0.01378 0.00556 -0.00821 2.00190 A39 2.05954 -0.00563 -0.01105 0.00101 -0.01003 2.04952 A40 2.21337 0.01082 0.02487 -0.00670 0.01818 2.23155 D1 0.04978 -0.00053 -0.01318 0.02130 0.00810 0.05788 D2 -3.08013 -0.00033 -0.00497 0.01313 0.00816 -3.07197 D3 2.22966 0.00004 -0.01096 0.02833 0.01735 2.24701 D4 -0.90025 0.00024 -0.00274 0.02016 0.01741 -0.88284 D5 -2.19848 0.00096 -0.02108 0.05117 0.03009 -2.16839 D6 0.95480 0.00117 -0.01287 0.04300 0.03015 0.98495 D7 -0.02824 0.00048 0.01350 -0.02395 -0.01049 -0.03873 D8 -3.10329 0.00050 0.01079 -0.01417 -0.00344 -3.10673 D9 -2.15384 -0.00040 0.01333 -0.03476 -0.02143 -2.17526 D10 1.05430 -0.00037 0.01062 -0.02498 -0.01438 1.03992 D11 2.22540 -0.00096 0.02746 -0.06216 -0.03464 2.19076 D12 -0.84964 -0.00094 0.02475 -0.05238 -0.02760 -0.87724 D13 0.99885 0.00085 0.00885 0.00732 0.01613 1.01498 D14 -2.12449 -0.00035 0.00426 0.01452 0.01874 -2.10575 D15 -3.03815 0.00073 0.00951 0.01089 0.02043 -3.01772 D16 0.12170 -0.00047 0.00492 0.01809 0.02304 0.14473 D17 -1.00795 0.00068 0.00177 0.01943 0.02121 -0.98674 D18 2.15189 -0.00052 -0.00283 0.02663 0.02382 2.17571 D19 -0.05622 0.00020 0.00743 -0.01108 -0.00366 -0.05987 D20 3.12680 0.00020 0.00506 -0.00571 -0.00065 3.12615 D21 3.07326 -0.00002 -0.00114 -0.00264 -0.00377 3.06949 D22 -0.02690 -0.00002 -0.00351 0.00273 -0.00076 -0.02767 D23 0.04253 0.00015 -0.00176 0.00293 0.00118 0.04371 D24 -3.08831 -0.00001 -0.00315 0.00497 0.00182 -3.08649 D25 -3.14010 0.00014 0.00058 -0.00241 -0.00182 3.14126 D26 0.01224 -0.00002 -0.00082 -0.00037 -0.00119 0.01106 D27 -0.02162 -0.00018 0.00226 -0.00596 -0.00370 -0.02532 D28 3.10196 -0.00011 0.00275 -0.00119 0.00155 3.10352 D29 3.10928 -0.00002 0.00364 -0.00796 -0.00431 3.10497 D30 -0.05033 0.00006 0.00413 -0.00319 0.00094 -0.04939 D31 0.01482 -0.00013 -0.00826 0.01664 0.00841 0.02324 D32 3.08585 -0.00032 -0.00587 0.00661 0.00071 3.08656 D33 -3.10852 -0.00021 -0.00883 0.01191 0.00311 -3.10541 D34 -0.03750 -0.00040 -0.00644 0.00188 -0.00459 -0.04209 D35 0.14618 0.00150 0.00755 0.06358 0.07097 0.21714 D36 -2.96355 -0.00100 -0.00705 -0.01937 -0.02624 -2.98979 D37 -2.92652 0.00155 0.00492 0.07352 0.07826 -2.84826 D38 0.24694 -0.00094 -0.00968 -0.00943 -0.01895 0.22799 D39 3.13382 0.00095 0.00396 0.04406 0.04826 -3.10110 D40 0.02502 -0.00131 -0.01132 -0.04136 -0.05293 -0.02791 D41 -3.11770 0.00002 -0.00346 0.00955 0.00609 -3.11161 D42 -1.00457 0.00081 0.00065 0.00828 0.00897 -0.99560 D43 1.04984 -0.00071 -0.00721 0.01043 0.00318 1.05302 D44 3.14007 -0.00002 -0.00001 -0.00018 -0.00018 3.13988 D45 -1.05779 -0.00011 -0.00230 0.00213 -0.00017 -1.05796 D46 1.05609 0.00007 0.00180 -0.00161 0.00018 1.05627 D47 1.07731 -0.00015 0.00040 -0.00219 -0.00179 1.07553 D48 -3.12054 -0.00023 -0.00190 0.00012 -0.00177 -3.12232 D49 -1.00666 -0.00005 0.00220 -0.00362 -0.00142 -1.00808 D50 -1.07858 0.00015 -0.00042 0.00233 0.00190 -1.07667 D51 1.00675 0.00007 -0.00272 0.00464 0.00192 1.00867 D52 3.12063 0.00025 0.00138 0.00090 0.00227 3.12290 Item Value Threshold Converged? Maximum Force 0.010819 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.107624 0.001800 NO RMS Displacement 0.023933 0.001200 NO Predicted change in Energy=-7.473031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021292 -0.020476 0.007687 2 6 0 0.009541 -0.048787 1.481433 3 6 0 1.197913 -0.009173 2.161327 4 6 0 2.399017 -0.014307 1.430783 5 6 0 2.438434 -0.006786 0.007239 6 6 0 1.276250 -0.023940 -0.703438 7 6 0 1.231502 0.051671 -2.202059 8 8 0 0.210567 0.335000 -2.804294 9 8 0 2.424840 -0.143199 -2.744307 10 6 0 2.510768 -0.039836 -4.198874 11 6 0 3.942607 -0.339945 -4.584910 12 1 0 4.041465 -0.272461 -5.673298 13 1 0 4.629813 0.378806 -4.128472 14 1 0 4.227399 -1.349411 -4.273009 15 1 0 1.805052 -0.755835 -4.626794 16 1 0 2.204161 0.969971 -4.481704 17 1 0 3.395590 0.024604 -0.497005 18 1 0 3.340584 -0.035255 1.969231 19 1 0 1.220680 -0.015605 3.243306 20 1 0 -0.939657 -0.113146 2.001045 21 7 0 -0.951471 -1.271968 -0.436260 22 8 0 -2.077819 -1.249013 0.009880 23 8 0 -0.448702 -2.118001 -1.141885 24 1 0 -0.645605 0.810222 -0.348568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474340 0.000000 3 C 2.474824 1.369691 0.000000 4 C 2.807693 2.390262 1.405835 0.000000 5 C 2.459764 2.841573 2.485759 1.424110 0.000000 6 C 1.479637 2.525634 2.865874 2.411555 1.362361 7 C 2.541195 3.882188 4.363939 3.816410 2.518154 8 O 2.843829 4.307570 5.074515 4.779876 3.603461 9 O 3.684033 4.868210 5.058514 4.177160 2.754959 10 C 4.909873 6.206617 6.494358 5.630824 4.206864 11 C 6.075073 7.235627 7.290712 6.219106 4.843693 12 H 6.988783 8.215632 8.338853 7.296043 5.908366 13 H 6.236988 7.280164 7.175656 6.003025 4.696267 14 H 6.175905 7.252279 7.237038 6.136671 4.829447 15 H 5.035345 6.405795 6.855998 6.131631 4.736719 16 H 5.107666 6.435310 6.789780 5.997022 4.599950 17 H 3.454248 3.922363 3.449298 2.170493 1.082310 18 H 3.892311 3.366598 2.151423 1.084856 2.159652 19 H 3.465797 2.138261 1.082238 2.161879 3.457620 20 H 2.196692 1.084027 2.146090 3.388468 3.924038 21 N 1.621282 2.469263 3.600273 4.036501 3.645386 22 O 2.395539 2.821892 4.110516 4.856493 4.683981 23 O 2.429775 3.372452 4.250848 4.376489 3.756764 24 H 1.098518 2.125091 3.220176 3.621555 3.210202 6 7 8 9 10 6 C 0.000000 7 C 1.501194 0.000000 8 O 2.382880 1.218717 0.000000 9 O 2.344916 1.325166 2.266116 0.000000 10 C 3.707069 2.373218 2.715931 1.460764 0.000000 11 C 4.719655 3.630625 4.189782 2.393772 1.513028 12 H 5.692775 4.477774 4.824518 3.348010 2.138007 13 H 4.810348 3.920026 4.613578 2.655241 2.161150 14 H 4.817467 3.902213 4.596662 2.653506 2.160395 15 H 4.025919 2.619231 2.655901 2.074420 1.092614 16 H 4.015491 2.643127 2.681661 2.075185 1.092570 17 H 2.129923 2.755217 3.945162 2.453749 3.806691 18 H 3.377094 4.674980 5.720196 4.802883 6.223675 19 H 3.947144 5.445791 6.141395 6.108830 7.553208 20 H 3.497489 4.733622 4.961364 5.817140 7.095759 21 N 2.567431 3.104100 3.088732 4.242721 5.259516 22 O 3.641347 4.187607 3.957952 5.392802 6.342779 23 O 2.748234 2.941858 3.035696 3.837296 4.735231 24 H 2.124920 2.744878 2.643758 4.009515 5.050756 11 12 13 14 15 11 C 0.000000 12 H 1.094950 0.000000 13 H 1.094162 1.776736 0.000000 14 H 1.094262 1.776289 1.780327 0.000000 15 H 2.178041 2.516021 3.084641 2.518980 0.000000 16 H 2.179158 2.517781 2.521515 3.084895 1.777286 17 H 4.140422 5.224884 3.851794 4.103417 4.493780 18 H 6.588781 7.678265 6.246242 6.440420 6.810627 19 H 8.294279 9.355674 8.131474 8.204535 7.926406 20 H 8.201387 9.150546 8.296505 8.221349 7.202411 21 N 6.483207 7.304451 6.892621 6.445723 5.042360 22 O 7.627846 8.408199 8.047862 7.622925 6.067838 23 O 5.856577 6.640882 6.398833 5.679840 4.368008 24 H 6.349895 7.175903 6.504139 6.619019 5.173149 16 17 18 19 20 16 H 0.000000 17 H 4.265096 0.000000 18 H 6.626952 2.467575 0.000000 19 H 7.849482 4.326867 2.473388 0.000000 20 H 7.285792 5.005357 4.281068 2.493949 0.000000 21 N 5.599100 4.536710 5.073223 4.453751 2.698790 22 O 6.590414 5.642450 5.888238 4.780840 2.559364 23 O 5.265704 4.448057 5.326872 5.141674 3.760119 24 H 5.022897 4.119525 4.687934 4.131170 2.541605 21 22 23 24 21 N 0.000000 22 O 1.211704 0.000000 23 O 1.210973 2.176172 0.000000 24 H 2.106362 2.533805 3.040166 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.470869 -0.168733 -0.525516 2 6 0 -2.697596 0.633094 -0.364600 3 6 0 -2.632740 1.956939 -0.019229 4 6 0 -1.376901 2.527365 0.252535 5 6 0 -0.156570 1.802742 0.135047 6 6 0 -0.179779 0.489653 -0.227286 7 6 0 1.064148 -0.323501 -0.439441 8 8 0 1.048405 -1.382878 -1.041723 9 8 0 2.142517 0.288631 0.027977 10 6 0 3.421255 -0.388848 -0.171226 11 6 0 4.487191 0.468255 0.475621 12 1 0 5.461694 -0.013743 0.345477 13 1 0 4.525581 1.459580 0.014111 14 1 0 4.297980 0.583588 1.547212 15 1 0 3.349186 -1.379033 0.285003 16 1 0 3.574370 -0.506056 -1.246646 17 1 0 0.781349 2.308612 0.324252 18 1 0 -1.329384 3.561693 0.576294 19 1 0 -3.532178 2.549683 0.085196 20 1 0 -3.646774 0.132677 -0.518735 21 7 0 -1.690931 -1.494855 0.380867 22 8 0 -2.665998 -2.152035 0.088316 23 8 0 -0.894261 -1.701987 1.269050 24 1 0 -1.439441 -0.628675 -1.522615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1164764 0.4764228 0.3649252 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 894.7574940613 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001391 0.000027 0.003006 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11892243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 854 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1990 500. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.298237834 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0093 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 -0.005352689 -0.009002538 -0.003109274 2 6 0.001075619 0.001631430 0.001340642 3 6 -0.000826995 0.000299628 0.000299927 4 6 0.000641505 0.000344782 -0.002600534 5 6 0.002135107 0.001033502 0.003625013 6 6 -0.001593557 -0.001238365 -0.001416389 7 6 -0.000505493 0.007633621 -0.004831706 8 8 0.000902556 -0.003206804 0.004107298 9 8 -0.000185079 -0.002398630 0.001880868 10 6 0.000846617 -0.000527056 -0.000803015 11 6 0.000169418 -0.000122178 -0.000086410 12 1 0.000137222 0.000018955 0.000256607 13 1 0.000207972 0.000033273 -0.000218946 14 1 0.000166194 0.000026496 -0.000216459 15 1 -0.000484818 0.000190992 -0.000171923 16 1 -0.000541237 0.000268225 0.000000177 17 1 0.000277127 -0.000381863 -0.000474412 18 1 0.000760517 -0.000055469 0.000331933 19 1 -0.000114355 -0.000050353 0.000796417 20 1 -0.000896571 -0.000446251 -0.000097179 21 7 0.001166400 0.001215226 0.002404398 22 8 -0.001151381 0.001991810 0.000455135 23 8 0.002277909 0.000288836 -0.001727004 24 1 0.000888012 0.002452729 0.000254835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009002538 RMS 0.002081011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361379 RMS 0.001080319 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -7.56D-04 DEPred=-7.47D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.5227D-01 5.0439D-01 Trust test= 1.01D+00 RLast= 1.68D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00530 0.00605 0.00702 0.00814 Eigenvalues --- 0.01433 0.01697 0.01900 0.01948 0.02016 Eigenvalues --- 0.02195 0.02235 0.02726 0.03156 0.03988 Eigenvalues --- 0.05409 0.05562 0.05691 0.05861 0.05920 Eigenvalues --- 0.07326 0.08634 0.10730 0.11483 0.13512 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16006 Eigenvalues --- 0.16014 0.16084 0.17948 0.20095 0.21963 Eigenvalues --- 0.21994 0.22960 0.24864 0.24956 0.24996 Eigenvalues --- 0.25003 0.25933 0.27436 0.31208 0.31992 Eigenvalues --- 0.33488 0.33894 0.34278 0.34339 0.34355 Eigenvalues --- 0.34435 0.34452 0.35107 0.35152 0.35209 Eigenvalues --- 0.35351 0.35437 0.35480 0.41333 0.42898 Eigenvalues --- 0.47996 0.50558 0.61487 0.97599 0.98213 Eigenvalues --- 1.03537 RFO step: Lambda=-1.60156686D-03 EMin= 2.27486552D-03 Quartic linear search produced a step of 0.03209. Iteration 1 RMS(Cart)= 0.06692459 RMS(Int)= 0.00151128 Iteration 2 RMS(Cart)= 0.00217469 RMS(Int)= 0.00028004 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00028003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78610 0.00137 0.00014 0.01489 0.01513 2.80123 R2 2.79611 0.00093 0.00011 0.01285 0.01306 2.80917 R3 3.06378 -0.00436 -0.00111 -0.11735 -0.11846 2.94531 R4 2.07590 0.00127 0.00011 0.00719 0.00730 2.08320 R5 2.58834 0.00072 0.00007 0.00092 0.00099 2.58933 R6 2.04851 0.00076 0.00006 0.00186 0.00192 2.05044 R7 2.65664 0.00193 0.00011 0.00326 0.00327 2.65991 R8 2.04513 0.00079 0.00007 0.00207 0.00213 2.04727 R9 2.69118 -0.00130 0.00001 0.00414 0.00404 2.69522 R10 2.05008 0.00083 0.00007 0.00218 0.00225 2.05233 R11 2.57449 0.00281 0.00012 0.00117 0.00129 2.57578 R12 2.04527 0.00046 0.00004 0.00072 0.00076 2.04603 R13 2.83685 0.00017 -0.00017 -0.01058 -0.01075 2.82610 R14 2.30304 -0.00353 -0.00006 -0.00169 -0.00176 2.30129 R15 2.50420 0.00038 0.00011 0.00747 0.00758 2.51178 R16 2.76044 0.00127 -0.00003 -0.01013 -0.01016 2.75029 R17 2.85921 0.00072 0.00017 0.00880 0.00897 2.86817 R18 2.06474 0.00027 0.00002 0.00084 0.00086 2.06560 R19 2.06466 0.00039 0.00002 0.00119 0.00122 2.06587 R20 2.06916 -0.00024 -0.00002 -0.00121 -0.00123 2.06793 R21 2.06767 0.00004 0.00000 0.00028 0.00029 2.06795 R22 2.06786 -0.00003 0.00000 0.00020 0.00020 2.06806 R23 2.28979 0.00128 0.00013 0.01341 0.01355 2.30334 R24 2.28841 0.00173 0.00013 0.01457 0.01471 2.30311 A1 2.05108 -0.00065 -0.00009 -0.00692 -0.00757 2.04351 A2 1.84511 0.00121 0.00022 0.02483 0.02509 1.87021 A3 1.92899 -0.00038 -0.00035 -0.04309 -0.04453 1.88446 A4 1.94950 0.00015 0.00013 0.00990 0.01002 1.95952 A5 1.92228 -0.00052 -0.00020 -0.01891 -0.02041 1.90186 A6 1.74046 0.00042 0.00039 0.04405 0.04500 1.78546 A7 2.11037 0.00016 0.00003 0.00227 0.00247 2.11284 A8 2.05101 -0.00061 -0.00012 -0.00780 -0.00803 2.04298 A9 2.12174 0.00044 0.00010 0.00564 0.00563 2.12737 A10 2.07512 0.00020 0.00002 -0.00043 -0.00045 2.07467 A11 2.11104 -0.00023 -0.00003 -0.00122 -0.00124 2.10980 A12 2.09616 0.00003 0.00001 0.00134 0.00135 2.09752 A13 2.14489 0.00009 -0.00001 0.00153 0.00140 2.14629 A14 2.07565 0.00006 0.00006 0.00347 0.00358 2.07922 A15 2.06260 -0.00014 -0.00005 -0.00505 -0.00504 2.05755 A16 2.09182 -0.00017 -0.00001 0.00082 0.00078 2.09260 A17 2.08328 0.00038 -0.00003 -0.00600 -0.00604 2.07724 A18 2.10802 -0.00021 0.00004 0.00530 0.00533 2.11335 A19 2.09133 0.00039 0.00006 0.00136 0.00151 2.09283 A20 2.04151 -0.00181 -0.00012 -0.00139 -0.00171 2.03980 A21 2.14784 0.00141 0.00005 -0.00165 -0.00179 2.14605 A22 2.12938 -0.00357 -0.00037 -0.00890 -0.01013 2.11926 A23 1.95438 0.00064 -0.00013 -0.00212 -0.00311 1.95127 A24 2.19735 0.00316 0.00045 0.01570 0.01529 2.21265 A25 2.03759 0.00001 0.00011 0.00573 0.00583 2.04342 A26 1.87098 0.00066 0.00013 0.00522 0.00535 1.87633 A27 1.88139 -0.00024 -0.00004 0.00300 0.00296 1.88435 A28 1.88248 -0.00047 -0.00003 0.00108 0.00106 1.88354 A29 1.96203 0.00012 0.00003 -0.00192 -0.00190 1.96014 A30 1.96367 0.00022 0.00003 -0.00169 -0.00168 1.96200 A31 1.89972 -0.00031 -0.00013 -0.00514 -0.00528 1.89444 A32 1.90374 0.00006 0.00005 0.00302 0.00307 1.90681 A33 1.93653 0.00030 0.00006 0.00073 0.00079 1.93732 A34 1.93537 0.00027 0.00004 -0.00021 -0.00017 1.93520 A35 1.89385 -0.00026 -0.00005 -0.00046 -0.00052 1.89334 A36 1.89303 -0.00021 -0.00005 -0.00065 -0.00070 1.89233 A37 1.90036 -0.00017 -0.00004 -0.00248 -0.00252 1.89784 A38 2.00190 -0.00101 -0.00026 0.00274 0.00185 2.00375 A39 2.04952 -0.00188 -0.00032 -0.00655 -0.00749 2.04203 A40 2.23155 0.00292 0.00058 0.00253 0.00249 2.23404 D1 0.05788 -0.00058 0.00026 0.02833 0.02883 0.08672 D2 -3.07197 -0.00050 0.00026 0.01813 0.01865 -3.05332 D3 2.24701 0.00017 0.00056 0.05745 0.05822 2.30523 D4 -0.88284 0.00026 0.00056 0.04725 0.04803 -0.83481 D5 -2.16839 0.00108 0.00097 0.10206 0.10231 -2.06608 D6 0.98495 0.00116 0.00097 0.09186 0.09212 1.07707 D7 -0.03873 0.00061 -0.00034 -0.03294 -0.03345 -0.07218 D8 -3.10673 0.00069 -0.00011 -0.00809 -0.00831 -3.11504 D9 -2.17526 -0.00068 -0.00069 -0.07036 -0.07110 -2.24637 D10 1.03992 -0.00059 -0.00046 -0.04551 -0.04596 0.99396 D11 2.19076 -0.00098 -0.00111 -0.11806 -0.11907 2.07169 D12 -0.87724 -0.00089 -0.00089 -0.09321 -0.09393 -0.97117 D13 1.01498 0.00067 0.00052 -0.01977 -0.01922 0.99576 D14 -2.10575 -0.00060 0.00060 0.04020 0.04079 -2.06496 D15 -3.01772 0.00085 0.00066 -0.00348 -0.00267 -3.02038 D16 0.14473 -0.00042 0.00074 0.05649 0.05735 0.20209 D17 -0.98674 0.00054 0.00068 0.00204 0.00258 -0.98416 D18 2.17571 -0.00073 0.00076 0.06200 0.06260 2.23831 D19 -0.05987 0.00022 -0.00012 -0.01397 -0.01430 -0.07418 D20 3.12615 0.00018 -0.00002 -0.00606 -0.00621 3.11994 D21 3.06949 0.00013 -0.00012 -0.00344 -0.00371 3.06578 D22 -0.02767 0.00009 -0.00002 0.00447 0.00438 -0.02329 D23 0.04371 0.00010 0.00004 0.00316 0.00313 0.04684 D24 -3.08649 0.00003 0.00006 0.00844 0.00855 -3.07794 D25 3.14126 0.00014 -0.00006 -0.00475 -0.00497 3.13629 D26 0.01106 0.00007 -0.00004 0.00053 0.00045 0.01151 D27 -0.02532 -0.00006 -0.00012 -0.00825 -0.00827 -0.03359 D28 3.10352 -0.00007 0.00005 0.00229 0.00243 3.10594 D29 3.10497 0.00002 -0.00014 -0.01345 -0.01357 3.09139 D30 -0.04939 -0.00000 0.00003 -0.00290 -0.00288 -0.05226 D31 0.02324 -0.00029 0.00027 0.02347 0.02386 0.04710 D32 3.08656 -0.00052 0.00002 -0.00294 -0.00285 3.08370 D33 -3.10541 -0.00028 0.00010 0.01285 0.01302 -3.09239 D34 -0.04209 -0.00051 -0.00015 -0.01355 -0.01369 -0.05578 D35 0.21714 -0.00172 0.00228 0.00819 0.01067 0.22782 D36 -2.98979 0.00194 -0.00084 0.08257 0.08151 -2.90827 D37 -2.84826 -0.00158 0.00251 0.03377 0.03650 -2.81177 D38 0.22799 0.00208 -0.00061 0.10815 0.10733 0.33533 D39 -3.10110 -0.00181 0.00155 -0.03838 -0.03723 -3.13833 D40 -0.02791 0.00171 -0.00170 0.03834 0.03704 0.00913 D41 -3.11161 0.00005 0.00020 0.01719 0.01739 -3.09422 D42 -0.99560 0.00042 0.00029 0.01953 0.01983 -0.97578 D43 1.05302 -0.00032 0.00010 0.01565 0.01574 1.06876 D44 3.13988 0.00009 -0.00001 0.00141 0.00140 3.14128 D45 -1.05796 -0.00001 -0.00001 0.00321 0.00321 -1.05476 D46 1.05627 0.00015 0.00001 0.00042 0.00043 1.05669 D47 1.07553 -0.00010 -0.00006 -0.00448 -0.00454 1.07099 D48 -3.12232 -0.00020 -0.00006 -0.00268 -0.00274 -3.12505 D49 -1.00808 -0.00003 -0.00005 -0.00547 -0.00552 -1.01360 D50 -1.07667 0.00006 0.00006 0.00510 0.00515 -1.07152 D51 1.00867 -0.00004 0.00006 0.00690 0.00696 1.01563 D52 3.12290 0.00013 0.00007 0.00411 0.00418 3.12708 Item Value Threshold Converged? Maximum Force 0.004361 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.279332 0.001800 NO RMS Displacement 0.066957 0.001200 NO Predicted change in Energy=-8.837328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030544 -0.055295 0.005669 2 6 0 0.007379 -0.130643 1.485612 3 6 0 1.192247 -0.040560 2.167864 4 6 0 2.393038 0.035023 1.437367 5 6 0 2.433311 0.078251 0.012342 6 6 0 1.274981 0.006848 -0.702544 7 6 0 1.230715 0.118098 -2.193251 8 8 0 0.198428 0.390083 -2.779267 9 8 0 2.418228 -0.118711 -2.741377 10 6 0 2.506737 -0.036475 -4.191743 11 6 0 3.924883 -0.408372 -4.584412 12 1 0 4.023351 -0.356039 -5.673014 13 1 0 4.648862 0.279628 -4.137162 14 1 0 4.163814 -1.427183 -4.264125 15 1 0 1.766311 -0.720751 -4.614040 16 1 0 2.246182 0.983257 -4.487335 17 1 0 3.391478 0.169827 -0.483441 18 1 0 3.337826 0.046262 1.972856 19 1 0 1.214655 -0.075972 3.250419 20 1 0 -0.940373 -0.260962 1.997576 21 7 0 -0.917033 -1.236588 -0.492224 22 8 0 -2.048490 -1.253133 -0.039254 23 8 0 -0.381763 -2.068017 -1.204666 24 1 0 -0.632587 0.824551 -0.274796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482346 0.000000 3 C 2.484053 1.370217 0.000000 4 C 2.816321 2.391891 1.407564 0.000000 5 C 2.467481 2.845929 2.490107 1.426250 0.000000 6 C 1.486547 2.532538 2.871991 2.414553 1.363044 7 C 2.540883 3.884902 4.364169 3.813042 2.512462 8 O 2.829604 4.300797 5.064310 4.766801 3.589571 9 O 3.680593 4.866187 5.060611 4.181647 2.760795 10 C 4.904734 6.203872 6.494036 5.630713 4.206291 11 C 6.069506 7.229742 7.293545 6.229364 4.857132 12 H 6.983692 8.211259 8.342305 7.305366 5.919469 13 H 6.258758 7.302553 7.197503 6.018634 4.708248 14 H 6.140509 7.212244 7.219655 6.146602 4.852746 15 H 5.001322 6.375565 6.840060 6.130539 4.742014 16 H 5.142874 6.475269 6.815471 6.001901 4.593598 17 H 3.464121 3.926777 3.451129 2.168999 1.082714 18 H 3.902058 3.370547 2.156172 1.086048 2.159349 19 H 3.475537 2.138937 1.083367 2.165194 3.463243 20 H 2.199496 1.085045 2.150731 3.393091 3.929118 21 N 1.558593 2.447343 3.599390 4.036940 3.634308 22 O 2.347113 2.794959 4.104153 4.854578 4.675659 23 O 2.374725 3.338031 4.238166 4.370657 3.743290 24 H 1.102382 2.102615 3.169388 3.565006 3.168461 6 7 8 9 10 6 C 0.000000 7 C 1.495508 0.000000 8 O 2.370362 1.217788 0.000000 9 O 2.340859 1.329175 2.277679 0.000000 10 C 3.700488 2.376151 2.739586 1.455390 0.000000 11 C 4.718399 3.640516 4.216935 2.398059 1.517773 12 H 5.691292 4.486911 4.853917 3.350708 2.143922 13 H 4.822249 3.935557 4.654293 2.661318 2.166010 14 H 4.804859 3.908898 4.607770 2.660439 2.164536 15 H 4.008816 2.617393 2.656802 2.072273 1.093068 16 H 4.027561 2.653770 2.731785 2.071787 1.093214 17 H 2.134040 2.755907 3.938896 2.475630 3.817962 18 H 3.378558 4.669211 5.705849 4.805920 6.220920 19 H 3.954291 5.447152 6.132458 6.111631 7.553597 20 H 3.502879 4.735012 4.953681 5.810173 7.088063 21 N 2.528891 3.056385 3.020079 4.175201 5.181594 22 O 3.615655 4.156100 3.905953 5.342280 6.282796 23 O 2.702220 2.890758 2.976281 3.741821 4.625281 24 H 2.119061 2.766124 2.674271 4.035002 5.093054 11 12 13 14 15 11 C 0.000000 12 H 1.094299 0.000000 13 H 1.094314 1.776001 0.000000 14 H 1.094371 1.775401 1.778931 0.000000 15 H 2.181259 2.519657 3.088247 2.523789 0.000000 16 H 2.182680 2.521483 2.527961 3.088261 1.774816 17 H 4.175739 5.254282 3.865585 4.176185 4.527267 18 H 6.599173 7.687075 6.253447 6.461674 6.815069 19 H 8.297011 9.359214 8.154544 8.184845 7.910106 20 H 8.186269 9.137043 8.316658 8.162212 7.158981 21 N 6.393441 7.212722 6.823758 6.330764 4.945279 22 O 7.553361 8.331344 7.999795 7.514822 5.980368 23 O 5.720515 6.504001 6.278388 5.516632 4.248903 24 H 6.392450 7.225809 6.565708 6.632535 5.193429 16 17 18 19 20 16 H 0.000000 17 H 4.243176 0.000000 18 H 6.618438 2.459988 0.000000 19 H 7.877744 4.329051 2.480920 0.000000 20 H 7.331868 5.010584 4.289287 2.499597 0.000000 21 N 5.558287 4.532256 5.081944 4.460774 2.674228 22 O 6.575034 5.640511 5.894863 4.780771 2.522102 23 O 5.195410 4.445836 5.329369 5.134646 3.719120 24 H 5.104702 4.082315 4.628375 4.080489 2.537074 21 22 23 24 21 N 0.000000 22 O 1.218873 0.000000 23 O 1.218755 2.190936 0.000000 24 H 2.092004 2.525279 3.048693 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.484971 -0.205212 -0.482287 2 6 0 -2.724469 0.580251 -0.272430 3 6 0 -2.672583 1.917217 0.023078 4 6 0 -1.416424 2.522489 0.215292 5 6 0 -0.184686 1.819927 0.062263 6 6 0 -0.193586 0.492394 -0.246715 7 6 0 1.054339 -0.293900 -0.493630 8 8 0 1.027849 -1.357466 -1.086196 9 8 0 2.125990 0.309949 0.009996 10 6 0 3.407445 -0.356262 -0.169436 11 6 0 4.458756 0.477529 0.539909 12 1 0 5.436739 0.000703 0.422968 13 1 0 4.511339 1.485265 0.116560 14 1 0 4.238039 0.556364 1.608889 15 1 0 3.325342 -1.363138 0.248006 16 1 0 3.595930 -0.439317 -1.243071 17 1 0 0.746155 2.357202 0.193174 18 1 0 -1.372292 3.567346 0.508252 19 1 0 -3.580610 2.492921 0.156251 20 1 0 -3.666395 0.049141 -0.361983 21 7 0 -1.616467 -1.506709 0.365078 22 8 0 -2.596668 -2.185285 0.111327 23 8 0 -0.792503 -1.678704 1.246478 24 1 0 -1.499243 -0.594074 -1.513707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1202747 0.4817866 0.3686595 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 897.4519476604 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 6.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000146 -0.002306 -0.006605 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11548332. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 261 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1959 1396. Error on total polarization charges = 0.00550 SCF Done: E(RB3LYP) = -704.298540026 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0093 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 0.001519464 0.000106736 0.000058249 2 6 0.001679221 0.001008850 0.001013065 3 6 -0.001471643 0.000294651 -0.000565098 4 6 0.000628448 -0.000130687 -0.003909210 5 6 0.001154160 0.000456441 0.005957789 6 6 0.000180405 0.002361024 0.002256236 7 6 -0.000539136 -0.001994499 -0.006454648 8 8 0.003290690 0.000480262 0.000985333 9 8 -0.002889889 0.001053372 0.004613222 10 6 0.001622452 -0.000193927 -0.004344169 11 6 -0.001397295 0.000218468 0.001500020 12 1 -0.000241127 0.000143133 -0.000072714 13 1 -0.000055880 0.000146074 -0.000196589 14 1 -0.000073486 0.000004930 -0.000188106 15 1 -0.000245562 -0.000020942 0.000069719 16 1 -0.000110434 0.000168929 -0.000015994 17 1 -0.000282509 -0.000387283 -0.000930790 18 1 -0.000215442 0.000262972 0.000427944 19 1 -0.000047718 0.000086181 0.000026792 20 1 0.000050925 -0.000390429 -0.000068722 21 7 -0.000616883 -0.007036165 0.006780887 22 8 0.001595765 -0.000580673 -0.006034158 23 8 -0.004912418 0.002321885 -0.000569672 24 1 0.001377892 0.001620699 -0.000339386 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036165 RMS 0.002233562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006193484 RMS 0.001434390 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.02D-04 DEPred=-8.84D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 3.36D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00559 0.00605 0.00704 0.00886 Eigenvalues --- 0.01441 0.01700 0.01906 0.01953 0.02031 Eigenvalues --- 0.02194 0.02236 0.02726 0.03026 0.05165 Eigenvalues --- 0.05395 0.05565 0.05686 0.05716 0.05896 Eigenvalues --- 0.07081 0.09042 0.11009 0.12519 0.13541 Eigenvalues --- 0.15889 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16023 0.16069 0.17976 0.20164 0.21939 Eigenvalues --- 0.21986 0.22914 0.23871 0.24856 0.24956 Eigenvalues --- 0.25042 0.25311 0.28126 0.31190 0.32983 Eigenvalues --- 0.33813 0.33867 0.34275 0.34339 0.34355 Eigenvalues --- 0.34432 0.34450 0.35032 0.35173 0.35275 Eigenvalues --- 0.35384 0.35464 0.37460 0.42188 0.42723 Eigenvalues --- 0.48065 0.50148 0.62976 0.97071 0.99946 Eigenvalues --- 1.03543 RFO step: Lambda=-7.30895321D-04 EMin= 2.17716652D-03 Quartic linear search produced a step of -0.37813. Iteration 1 RMS(Cart)= 0.03118654 RMS(Int)= 0.00096086 Iteration 2 RMS(Cart)= 0.00102938 RMS(Int)= 0.00008660 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80123 0.00013 -0.00572 0.00635 0.00062 2.80184 R2 2.80917 0.00050 -0.00494 0.00639 0.00145 2.81061 R3 2.94531 0.00619 0.04480 -0.02529 0.01951 2.96482 R4 2.08320 0.00063 -0.00276 0.00486 0.00210 2.08530 R5 2.58933 -0.00132 -0.00038 -0.00010 -0.00048 2.58885 R6 2.05044 -0.00003 -0.00073 0.00181 0.00108 2.05152 R7 2.65991 0.00047 -0.00124 0.00359 0.00237 2.66228 R8 2.04727 0.00002 -0.00081 0.00193 0.00112 2.04839 R9 2.69522 -0.00325 -0.00153 -0.00417 -0.00569 2.68953 R10 2.05233 0.00003 -0.00085 0.00203 0.00118 2.05351 R11 2.57578 0.00169 -0.00049 0.00540 0.00491 2.58069 R12 2.04603 0.00014 -0.00029 0.00125 0.00096 2.04699 R13 2.82610 0.00412 0.00406 0.00367 0.00773 2.83383 R14 2.30129 -0.00316 0.00066 -0.00412 -0.00346 2.29783 R15 2.51178 -0.00387 -0.00286 -0.00058 -0.00345 2.50833 R16 2.75029 0.00324 0.00384 0.00384 0.00768 2.75797 R17 2.86817 -0.00205 -0.00339 0.00070 -0.00269 2.86549 R18 2.06560 0.00016 -0.00032 0.00089 0.00057 2.06617 R19 2.06587 0.00018 -0.00046 0.00119 0.00073 2.06660 R20 2.06793 0.00006 0.00047 -0.00064 -0.00018 2.06775 R21 2.06795 -0.00003 -0.00011 0.00010 -0.00001 2.06794 R22 2.06806 -0.00007 -0.00008 -0.00009 -0.00017 2.06790 R23 2.30334 -0.00372 -0.00512 0.00309 -0.00203 2.30131 R24 2.30311 -0.00341 -0.00556 0.00354 -0.00202 2.30109 A1 2.04351 -0.00063 0.00286 -0.00426 -0.00128 2.04223 A2 1.87021 0.00008 -0.00949 0.01598 0.00638 1.87659 A3 1.88446 0.00024 0.01684 -0.02109 -0.00394 1.88052 A4 1.95952 0.00158 -0.00379 0.01775 0.01392 1.97344 A5 1.90186 -0.00131 0.00772 -0.02516 -0.01700 1.88486 A6 1.78546 0.00011 -0.01702 0.01870 0.00156 1.78703 A7 2.11284 0.00017 -0.00093 0.00152 0.00059 2.11343 A8 2.04298 -0.00012 0.00304 -0.00484 -0.00179 2.04119 A9 2.12737 -0.00005 -0.00213 0.00332 0.00120 2.12856 A10 2.07467 0.00044 0.00017 0.00047 0.00065 2.07532 A11 2.10980 -0.00026 0.00047 -0.00110 -0.00063 2.10917 A12 2.09752 -0.00016 -0.00051 0.00047 -0.00004 2.09747 A13 2.14629 0.00005 -0.00053 0.00019 -0.00032 2.14597 A14 2.07922 -0.00050 -0.00135 -0.00006 -0.00143 2.07780 A15 2.05755 0.00045 0.00191 -0.00008 0.00181 2.05937 A16 2.09260 0.00026 -0.00030 0.00107 0.00080 2.09340 A17 2.07724 0.00085 0.00228 0.00193 0.00422 2.08145 A18 2.11335 -0.00112 -0.00202 -0.00300 -0.00502 2.10833 A19 2.09283 -0.00025 -0.00057 0.00030 -0.00027 2.09257 A20 2.03980 -0.00073 0.00065 -0.00535 -0.00469 2.03511 A21 2.14605 0.00097 0.00068 0.00277 0.00344 2.14950 A22 2.11926 0.00025 0.00383 -0.00972 -0.00594 2.11332 A23 1.95127 0.00112 0.00117 0.00097 0.00210 1.95336 A24 2.21265 -0.00137 -0.00578 0.00886 0.00302 2.21566 A25 2.04342 -0.00170 -0.00220 -0.00158 -0.00378 2.03964 A26 1.87633 -0.00035 -0.00202 0.00279 0.00077 1.87709 A27 1.88435 -0.00002 -0.00112 -0.00034 -0.00146 1.88289 A28 1.88354 0.00010 -0.00040 -0.00106 -0.00146 1.88207 A29 1.96014 0.00031 0.00072 0.00192 0.00264 1.96277 A30 1.96200 0.00007 0.00063 0.00072 0.00135 1.96335 A31 1.89444 -0.00012 0.00200 -0.00408 -0.00208 1.89236 A32 1.90681 -0.00047 -0.00116 -0.00113 -0.00228 1.90453 A33 1.93732 0.00004 -0.00030 0.00177 0.00147 1.93879 A34 1.93520 0.00013 0.00006 0.00182 0.00188 1.93708 A35 1.89334 0.00008 0.00020 -0.00183 -0.00163 1.89170 A36 1.89233 0.00011 0.00026 -0.00123 -0.00097 1.89136 A37 1.89784 0.00012 0.00095 0.00046 0.00141 1.89924 A38 2.00375 0.00288 -0.00070 0.00370 0.00280 2.00655 A39 2.04203 0.00235 0.00283 0.00039 0.00303 2.04506 A40 2.23404 -0.00480 -0.00094 -0.00182 -0.00296 2.23108 D1 0.08672 -0.00077 -0.01090 0.00847 -0.00251 0.08420 D2 -3.05332 -0.00083 -0.00705 0.00642 -0.00071 -3.05403 D3 2.30523 0.00097 -0.02201 0.04336 0.02125 2.32648 D4 -0.83481 0.00090 -0.01816 0.04132 0.02306 -0.81175 D5 -2.06608 0.00125 -0.03869 0.06260 0.02417 -2.04191 D6 1.07707 0.00118 -0.03484 0.06056 0.02597 1.10305 D7 -0.07218 0.00080 0.01265 -0.00760 0.00509 -0.06709 D8 -3.11504 0.00084 0.00314 0.01716 0.02029 -3.09475 D9 -2.24637 -0.00021 0.02689 -0.04253 -0.01565 -2.26201 D10 0.99396 -0.00016 0.01738 -0.01776 -0.00045 0.99351 D11 2.07169 -0.00043 0.04502 -0.06000 -0.01493 2.05676 D12 -0.97117 -0.00039 0.03552 -0.03524 0.00027 -0.97090 D13 0.99576 0.00275 0.00727 0.07465 0.08185 1.07761 D14 -2.06496 -0.00215 -0.01543 0.04743 0.03192 -2.03304 D15 -3.02038 0.00317 0.00101 0.09494 0.09596 -2.92442 D16 0.20209 -0.00174 -0.02169 0.06771 0.04604 0.24812 D17 -0.98416 0.00240 -0.00098 0.08408 0.08317 -0.90099 D18 2.23831 -0.00250 -0.02367 0.05685 0.03324 2.27155 D19 -0.07418 0.00029 0.00541 -0.00663 -0.00114 -0.07532 D20 3.11994 0.00007 0.00235 -0.00308 -0.00069 3.11925 D21 3.06578 0.00036 0.00140 -0.00449 -0.00304 3.06274 D22 -0.02329 0.00014 -0.00166 -0.00095 -0.00259 -0.02587 D23 0.04684 0.00017 -0.00119 0.00364 0.00248 0.04932 D24 -3.07794 -0.00020 -0.00323 -0.00022 -0.00347 -3.08141 D25 3.13629 0.00038 0.00188 0.00008 0.00201 3.13830 D26 0.01151 0.00002 -0.00017 -0.00379 -0.00394 0.00757 D27 -0.03359 -0.00014 0.00313 -0.00297 0.00012 -0.03347 D28 3.10594 -0.00019 -0.00092 -0.00053 -0.00149 3.10445 D29 3.09139 0.00021 0.00513 0.00085 0.00598 3.09737 D30 -0.05226 0.00016 0.00109 0.00329 0.00438 -0.04789 D31 0.04710 -0.00033 -0.00902 0.00519 -0.00387 0.04323 D32 3.08370 -0.00048 0.00108 -0.02163 -0.02060 3.06310 D33 -3.09239 -0.00028 -0.00492 0.00269 -0.00225 -3.09464 D34 -0.05578 -0.00043 0.00518 -0.02413 -0.01898 -0.07477 D35 0.22782 0.00077 -0.00404 0.04970 0.04553 0.27334 D36 -2.90827 -0.00066 -0.03082 0.02954 -0.00115 -2.90942 D37 -2.81177 0.00089 -0.01380 0.07545 0.06152 -2.75025 D38 0.33533 -0.00053 -0.04059 0.05529 0.01484 0.35017 D39 -3.13833 0.00078 0.01408 0.00974 0.02407 -3.11426 D40 0.00913 -0.00075 -0.01400 -0.01166 -0.02591 -0.01679 D41 -3.09422 -0.00013 -0.00657 0.00459 -0.00198 -3.09620 D42 -0.97578 0.00002 -0.00750 0.00828 0.00078 -0.97500 D43 1.06876 -0.00007 -0.00595 0.00274 -0.00321 1.06555 D44 3.14128 0.00003 -0.00053 0.00128 0.00075 -3.14115 D45 -1.05476 -0.00015 -0.00121 -0.00061 -0.00182 -1.05657 D46 1.05669 0.00012 -0.00016 0.00240 0.00224 1.05894 D47 1.07099 0.00010 0.00172 -0.00120 0.00051 1.07150 D48 -3.12505 -0.00008 0.00103 -0.00309 -0.00206 -3.12711 D49 -1.01360 0.00018 0.00209 -0.00008 0.00200 -1.01160 D50 -1.07152 -0.00003 -0.00195 0.00219 0.00024 -1.07128 D51 1.01563 -0.00022 -0.00263 0.00030 -0.00233 1.01330 D52 3.12708 0.00005 -0.00158 0.00331 0.00173 3.12881 Item Value Threshold Converged? Maximum Force 0.006193 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.134756 0.001800 NO RMS Displacement 0.030995 0.001200 NO Predicted change in Energy=-5.741109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023853 -0.081430 0.008077 2 6 0 0.010099 -0.130330 1.489552 3 6 0 1.191757 -0.021213 2.174079 4 6 0 2.396330 0.047303 1.446705 5 6 0 2.441800 0.067151 0.024332 6 6 0 1.284879 -0.020750 -0.695940 7 6 0 1.238797 0.091099 -2.190650 8 8 0 0.215613 0.409951 -2.765092 9 8 0 2.423039 -0.144561 -2.741920 10 6 0 2.509020 -0.029423 -4.194282 11 6 0 3.921890 -0.401990 -4.599631 12 1 0 4.015228 -0.323745 -5.687036 13 1 0 4.653289 0.270571 -4.141123 14 1 0 4.155465 -1.430109 -4.306595 15 1 0 1.760032 -0.696939 -4.628903 16 1 0 2.253724 0.999071 -4.464438 17 1 0 3.399727 0.155777 -0.473554 18 1 0 3.338366 0.076827 1.987587 19 1 0 1.209776 -0.036820 3.257778 20 1 0 -0.939607 -0.259041 1.999509 21 7 0 -0.931803 -1.263018 -0.482813 22 8 0 -2.090106 -1.210141 -0.110563 23 8 0 -0.401332 -2.130918 -1.152221 24 1 0 -0.610493 0.805806 -0.285804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482671 0.000000 3 C 2.484532 1.369963 0.000000 4 C 2.818423 2.393216 1.408817 0.000000 5 C 2.470179 2.845881 2.488339 1.423238 0.000000 6 C 1.487313 2.532478 2.871529 2.414721 1.365644 7 C 2.541349 3.886209 4.366427 3.817348 2.520701 8 O 2.826528 4.293732 5.053134 4.756707 3.585289 9 O 3.681542 4.871123 5.069351 4.193102 2.774405 10 C 4.906931 6.209732 6.503175 5.642634 4.220255 11 C 6.074753 7.242518 7.313123 6.251990 4.877683 12 H 6.986215 8.220820 8.358268 7.324532 5.937019 13 H 6.262222 7.309202 7.207574 6.030550 4.720495 14 H 6.156463 7.243536 7.264138 6.194979 4.892379 15 H 5.006264 6.388960 6.860037 6.154005 4.764581 16 H 5.134026 6.462151 6.799902 5.988974 4.588344 17 H 3.465420 3.927495 3.452016 2.169324 1.083222 18 H 3.904872 3.371693 2.156925 1.086673 2.158308 19 H 3.476261 2.138829 1.083961 2.166789 3.461772 20 H 2.199080 1.085617 2.151685 3.395278 3.929585 21 N 1.568915 2.461785 3.620864 4.064043 3.661658 22 O 2.357428 2.852582 4.171782 4.912673 4.710397 23 O 2.385201 3.339251 4.248889 4.396132 3.781426 24 H 1.103494 2.100803 3.159602 3.552167 3.155675 6 7 8 9 10 6 C 0.000000 7 C 1.499598 0.000000 8 O 2.368591 1.215958 0.000000 9 O 2.344520 1.327352 2.276126 0.000000 10 C 3.706346 2.375402 2.737764 1.459454 0.000000 11 C 4.726307 3.639411 4.214412 2.400815 1.516350 12 H 5.697162 4.483902 4.849035 3.352742 2.140935 13 H 4.827043 3.936408 4.648210 2.665355 2.165805 14 H 4.823214 3.911298 4.613511 2.664985 2.164559 15 H 4.018856 2.614912 2.661621 2.074947 1.093369 16 H 4.022471 2.650396 2.718223 2.074519 1.093599 17 H 2.133823 2.760837 3.931199 2.487892 3.830337 18 H 3.380480 4.676115 5.696535 4.822351 6.238157 19 H 3.954464 5.450007 6.120696 6.122091 7.564476 20 H 3.502936 4.735554 4.948080 5.813918 7.092870 21 N 2.549967 3.076011 3.053553 4.196365 5.209225 22 O 3.625995 4.135406 3.871377 5.331790 6.262813 23 O 2.739400 2.950546 3.072131 3.801294 4.705377 24 H 2.108042 2.749385 2.643108 4.017215 5.070027 11 12 13 14 15 11 C 0.000000 12 H 1.094205 0.000000 13 H 1.094309 1.774874 0.000000 14 H 1.094283 1.774634 1.779753 0.000000 15 H 2.182082 2.518894 3.089488 2.525771 0.000000 16 H 2.182666 2.519422 2.528470 3.089086 1.774043 17 H 4.196221 5.271544 3.877584 4.216442 4.547818 18 H 6.630324 7.714819 6.271175 6.523437 6.846005 19 H 8.320324 9.378837 8.166762 8.236388 7.933365 20 H 8.197758 9.145357 8.322760 8.191344 7.170471 21 N 6.422453 7.241498 6.850429 6.366281 4.975589 22 O 7.546452 8.316120 7.994454 7.527432 5.958384 23 O 5.793451 6.583041 6.344279 5.586199 4.337639 24 H 6.372627 7.200451 6.546553 6.624231 5.171087 16 17 18 19 20 16 H 0.000000 17 H 4.236936 0.000000 18 H 6.607239 2.463171 0.000000 19 H 7.861013 4.330798 2.481370 0.000000 20 H 7.318662 5.011779 4.291154 2.500494 0.000000 21 N 5.578348 4.557983 5.111986 4.481288 2.677676 22 O 6.534960 5.668841 5.960439 4.859180 2.584694 23 O 5.274176 4.487495 5.358906 5.140915 3.705005 24 H 5.069721 4.066897 4.614456 4.071900 2.542610 21 22 23 24 21 N 0.000000 22 O 1.217799 0.000000 23 O 1.217685 2.187428 0.000000 24 H 2.102875 2.506792 3.069002 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.483590 -0.198032 -0.460477 2 6 0 -2.722314 0.595106 -0.273906 3 6 0 -2.668907 1.934855 0.007195 4 6 0 -1.412214 2.538748 0.209187 5 6 0 -0.183673 1.832382 0.077496 6 6 0 -0.192206 0.499620 -0.220252 7 6 0 1.055972 -0.292640 -0.471588 8 8 0 1.024914 -1.327628 -1.109075 9 8 0 2.130418 0.302614 0.031503 10 6 0 3.412793 -0.360374 -0.182898 11 6 0 4.474454 0.457046 0.527044 12 1 0 5.449298 -0.018305 0.382112 13 1 0 4.522932 1.473628 0.124898 14 1 0 4.273766 0.511632 1.601381 15 1 0 3.335193 -1.377106 0.211678 16 1 0 3.582681 -0.420263 -1.261559 17 1 0 0.750102 2.364545 0.212538 18 1 0 -1.369809 3.588220 0.487873 19 1 0 -3.577139 2.515193 0.122491 20 1 0 -3.664928 0.064700 -0.367249 21 7 0 -1.635701 -1.515653 0.377518 22 8 0 -2.558582 -2.235333 0.040789 23 8 0 -0.853616 -1.684272 1.295486 24 1 0 -1.479165 -0.575993 -1.497214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1022155 0.4801942 0.3667808 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.1450468949 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 6.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002406 0.000899 0.000780 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11773083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1815 1511. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-14 for 1369 1322. Error on total polarization charges = 0.00550 SCF Done: E(RB3LYP) = -704.299052851 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0093 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 0.001437629 -0.000258815 0.001535069 2 6 0.000227919 -0.000185630 -0.000469283 3 6 -0.000732109 0.000115124 -0.000336540 4 6 0.000060516 0.000194251 -0.001615901 5 6 -0.000338075 0.000054968 0.002102680 6 6 -0.000053302 -0.000780536 0.001864358 7 6 0.002828768 0.002467198 -0.001888174 8 8 0.000054730 -0.001672491 -0.000717286 9 8 -0.002603323 -0.000762072 0.002487473 10 6 0.000760048 0.000149154 -0.002999630 11 6 -0.001004464 0.000110265 0.001126761 12 1 -0.000179929 0.000113929 -0.000215683 13 1 -0.000123374 0.000088188 -0.000037238 14 1 -0.000088650 0.000023001 -0.000049249 15 1 0.000135044 -0.000066672 0.000202041 16 1 0.000130697 -0.000035451 0.000222836 17 1 -0.000352100 -0.000146820 -0.000488328 18 1 -0.000539317 0.000068000 0.000109796 19 1 0.000027455 0.000121926 -0.000407659 20 1 0.000299763 -0.000110686 0.000086871 21 7 -0.001620481 -0.000658439 0.001068386 22 8 0.002784019 -0.001012495 -0.001707097 23 8 -0.001770233 0.001949006 0.000309978 24 1 0.000658768 0.000235098 -0.000184181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999630 RMS 0.001104445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212941 RMS 0.000714056 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.13D-04 DEPred=-5.74D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.2426D-01 5.9910D-01 Trust test= 8.93D-01 RLast= 2.00D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00475 0.00605 0.00705 0.00831 Eigenvalues --- 0.01511 0.01715 0.01903 0.01957 0.02032 Eigenvalues --- 0.02195 0.02239 0.02726 0.03313 0.05237 Eigenvalues --- 0.05352 0.05602 0.05679 0.05907 0.06213 Eigenvalues --- 0.07036 0.07929 0.11002 0.12445 0.13546 Eigenvalues --- 0.15811 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16137 0.18499 0.20439 0.21954 Eigenvalues --- 0.21981 0.22877 0.23464 0.24862 0.24957 Eigenvalues --- 0.25098 0.25450 0.28174 0.31293 0.33604 Eigenvalues --- 0.33808 0.34040 0.34288 0.34340 0.34356 Eigenvalues --- 0.34439 0.34475 0.35058 0.35161 0.35278 Eigenvalues --- 0.35394 0.35462 0.37167 0.42056 0.42703 Eigenvalues --- 0.47597 0.50856 0.63327 0.96925 1.01129 Eigenvalues --- 1.03621 RFO step: Lambda=-3.54731628D-04 EMin= 3.06703896D-03 Quartic linear search produced a step of -0.06867. Iteration 1 RMS(Cart)= 0.02763599 RMS(Int)= 0.00069927 Iteration 2 RMS(Cart)= 0.00077208 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80184 -0.00109 -0.00004 -0.00068 -0.00072 2.80112 R2 2.81061 -0.00089 -0.00010 -0.00014 -0.00023 2.81038 R3 2.96482 0.00024 -0.00134 -0.00332 -0.00466 2.96016 R4 2.08530 -0.00011 -0.00014 0.00193 0.00178 2.08708 R5 2.58885 -0.00122 0.00003 -0.00125 -0.00122 2.58764 R6 2.05152 -0.00021 -0.00007 0.00071 0.00063 2.05215 R7 2.66228 -0.00031 -0.00016 0.00179 0.00163 2.66390 R8 2.04839 -0.00041 -0.00008 0.00031 0.00023 2.04862 R9 2.68953 -0.00155 0.00039 -0.00486 -0.00447 2.68506 R10 2.05351 -0.00041 -0.00008 0.00036 0.00028 2.05379 R11 2.58069 -0.00066 -0.00034 0.00241 0.00207 2.58276 R12 2.04699 -0.00010 -0.00007 0.00064 0.00058 2.04757 R13 2.83383 0.00190 -0.00053 0.00597 0.00543 2.83926 R14 2.29783 -0.00015 0.00024 -0.00224 -0.00200 2.29582 R15 2.50833 -0.00289 0.00024 -0.00385 -0.00361 2.50472 R16 2.75797 0.00175 -0.00053 0.00668 0.00616 2.76412 R17 2.86549 -0.00160 0.00018 -0.00322 -0.00303 2.86245 R18 2.06617 -0.00013 -0.00004 0.00014 0.00010 2.06627 R19 2.06660 -0.00012 -0.00005 0.00029 0.00024 2.06684 R20 2.06775 0.00021 0.00001 0.00014 0.00015 2.06790 R21 2.06794 -0.00005 0.00000 -0.00006 -0.00006 2.06788 R22 2.06790 -0.00005 0.00001 -0.00018 -0.00016 2.06773 R23 2.30131 -0.00321 0.00014 -0.00154 -0.00140 2.29990 R24 2.30109 -0.00233 0.00014 -0.00088 -0.00074 2.30035 A1 2.04223 0.00036 0.00009 0.00029 0.00028 2.04251 A2 1.87659 0.00065 -0.00044 0.01003 0.00956 1.88614 A3 1.88052 -0.00016 0.00027 -0.00731 -0.00708 1.87343 A4 1.97344 -0.00063 -0.00096 0.00707 0.00607 1.97950 A5 1.88486 -0.00019 0.00117 -0.01345 -0.01231 1.87255 A6 1.78703 -0.00010 -0.00011 0.00269 0.00262 1.78965 A7 2.11343 -0.00031 -0.00004 -0.00134 -0.00140 2.11202 A8 2.04119 0.00037 0.00012 -0.00017 -0.00006 2.04113 A9 2.12856 -0.00007 -0.00008 0.00155 0.00145 2.13002 A10 2.07532 0.00008 -0.00004 0.00055 0.00050 2.07582 A11 2.10917 0.00001 0.00004 -0.00034 -0.00029 2.10888 A12 2.09747 -0.00009 0.00000 -0.00018 -0.00017 2.09731 A13 2.14597 0.00011 0.00002 0.00029 0.00029 2.14626 A14 2.07780 -0.00042 0.00010 -0.00202 -0.00191 2.07589 A15 2.05937 0.00032 -0.00012 0.00172 0.00160 2.06097 A16 2.09340 -0.00004 -0.00006 0.00007 0.00000 2.09340 A17 2.08145 0.00064 -0.00029 0.00444 0.00415 2.08560 A18 2.10833 -0.00059 0.00034 -0.00450 -0.00415 2.10418 A19 2.09257 -0.00021 0.00002 -0.00096 -0.00095 2.09162 A20 2.03511 -0.00038 0.00032 -0.00382 -0.00350 2.03161 A21 2.14950 0.00059 -0.00024 0.00395 0.00371 2.15321 A22 2.11332 0.00052 0.00041 -0.00446 -0.00403 2.10929 A23 1.95336 0.00074 -0.00014 0.00143 0.00131 1.95468 A24 2.21566 -0.00119 -0.00021 0.00280 0.00262 2.21828 A25 2.03964 -0.00087 0.00026 -0.00304 -0.00278 2.03686 A26 1.87709 -0.00043 -0.00005 -0.00026 -0.00031 1.87678 A27 1.88289 0.00009 0.00010 -0.00149 -0.00139 1.88150 A28 1.88207 0.00006 0.00010 -0.00154 -0.00144 1.88064 A29 1.96277 0.00012 -0.00018 0.00231 0.00213 1.96490 A30 1.96335 0.00007 -0.00009 0.00111 0.00101 1.96437 A31 1.89236 0.00008 0.00014 -0.00040 -0.00026 1.89210 A32 1.90453 -0.00031 0.00016 -0.00219 -0.00203 1.90250 A33 1.93879 -0.00010 -0.00010 0.00080 0.00070 1.93949 A34 1.93708 0.00001 -0.00013 0.00147 0.00134 1.93842 A35 1.89170 0.00014 0.00011 -0.00104 -0.00093 1.89077 A36 1.89136 0.00014 0.00007 -0.00044 -0.00038 1.89098 A37 1.89924 0.00013 -0.00010 0.00132 0.00122 1.90046 A38 2.00655 0.00132 -0.00019 0.00212 0.00189 2.00844 A39 2.04506 0.00004 -0.00021 -0.00203 -0.00227 2.04278 A40 2.23108 -0.00132 0.00020 0.00065 0.00082 2.23190 D1 0.08420 0.00025 0.00017 0.01917 0.01934 0.10354 D2 -3.05403 0.00006 0.00005 0.00919 0.00925 -3.04478 D3 2.32648 0.00026 -0.00146 0.03823 0.03678 2.36326 D4 -0.81175 0.00008 -0.00158 0.02825 0.02669 -0.78506 D5 -2.04191 0.00037 -0.00166 0.04255 0.04088 -2.00103 D6 1.10305 0.00019 -0.00178 0.03258 0.03078 1.13383 D7 -0.06709 -0.00014 -0.00035 -0.01670 -0.01706 -0.08415 D8 -3.09475 -0.00021 -0.00139 -0.00919 -0.01060 -3.10535 D9 -2.26201 -0.00081 0.00107 -0.03795 -0.03688 -2.29889 D10 0.99351 -0.00088 0.00003 -0.03043 -0.03042 0.96310 D11 2.05676 -0.00025 0.00103 -0.03692 -0.03587 2.02089 D12 -0.97090 -0.00032 -0.00002 -0.02940 -0.02941 -1.00031 D13 1.07761 -0.00002 -0.00562 -0.05644 -0.06208 1.01553 D14 -2.03304 -0.00095 -0.00219 -0.08010 -0.08232 -2.11535 D15 -2.92442 0.00052 -0.00659 -0.04216 -0.04872 -2.97314 D16 0.24812 -0.00041 -0.00316 -0.06582 -0.06896 0.17916 D17 -0.90099 -0.00004 -0.00571 -0.05324 -0.05896 -0.95994 D18 2.27155 -0.00097 -0.00228 -0.07690 -0.07919 2.19236 D19 -0.07532 -0.00014 0.00008 -0.00932 -0.00924 -0.08456 D20 3.11925 -0.00018 0.00005 -0.01009 -0.01004 3.10921 D21 3.06274 0.00006 0.00021 0.00116 0.00137 3.06412 D22 -0.02587 0.00001 0.00018 0.00039 0.00057 -0.02530 D23 0.04932 -0.00005 -0.00017 -0.00360 -0.00377 0.04556 D24 -3.08141 -0.00001 0.00024 -0.00187 -0.00163 -3.08304 D25 3.13830 -0.00001 -0.00014 -0.00284 -0.00297 3.13533 D26 0.00757 0.00004 0.00027 -0.00111 -0.00084 0.00673 D27 -0.03347 0.00017 -0.00001 0.00594 0.00593 -0.02754 D28 3.10445 0.00012 0.00010 0.00868 0.00879 3.11324 D29 3.09737 0.00012 -0.00041 0.00420 0.00379 3.10116 D30 -0.04789 0.00007 -0.00030 0.00694 0.00664 -0.04124 D31 0.04323 -0.00007 0.00027 0.00481 0.00508 0.04831 D32 3.06310 -0.00007 0.00141 -0.00378 -0.00237 3.06073 D33 -3.09464 -0.00002 0.00015 0.00201 0.00217 -3.09247 D34 -0.07477 -0.00002 0.00130 -0.00658 -0.00528 -0.08004 D35 0.27334 -0.00107 -0.00313 -0.00847 -0.01160 0.26175 D36 -2.90942 0.00053 0.00008 -0.01397 -0.01389 -2.92332 D37 -2.75025 -0.00108 -0.00422 -0.00031 -0.00453 -2.75478 D38 0.35017 0.00052 -0.00102 -0.00581 -0.00683 0.34335 D39 -3.11426 -0.00073 -0.00165 0.00627 0.00461 -3.10965 D40 -0.01679 0.00104 0.00178 0.00016 0.00194 -0.01484 D41 -3.09620 -0.00007 0.00014 -0.00400 -0.00386 -3.10006 D42 -0.97500 -0.00012 -0.00005 -0.00223 -0.00229 -0.97729 D43 1.06555 0.00006 0.00022 -0.00430 -0.00408 1.06147 D44 -3.14115 0.00005 -0.00005 0.00104 0.00099 -3.14016 D45 -1.05657 -0.00004 0.00012 -0.00114 -0.00102 -1.05760 D46 1.05894 0.00007 -0.00015 0.00208 0.00192 1.06086 D47 1.07150 0.00014 -0.00004 0.00169 0.00166 1.07316 D48 -3.12711 0.00006 0.00014 -0.00050 -0.00035 -3.12747 D49 -1.01160 0.00016 -0.00014 0.00273 0.00259 -1.00901 D50 -1.07128 -0.00011 -0.00002 -0.00036 -0.00038 -1.07166 D51 1.01330 -0.00020 0.00016 -0.00255 -0.00239 1.01090 D52 3.12881 -0.00009 -0.00012 0.00067 0.00055 3.12936 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.167676 0.001800 NO RMS Displacement 0.027643 0.001200 NO Predicted change in Energy=-1.845888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017912 -0.090529 0.012107 2 6 0 0.012845 -0.142652 1.493161 3 6 0 1.191447 -0.018471 2.179101 4 6 0 2.397896 0.057545 1.453918 5 6 0 2.447395 0.065406 0.033931 6 6 0 1.292201 -0.035221 -0.689517 7 6 0 1.243945 0.065919 -2.187806 8 8 0 0.215420 0.368964 -2.759011 9 8 0 2.428756 -0.156462 -2.738767 10 6 0 2.508313 -0.042691 -4.194875 11 6 0 3.924304 -0.392920 -4.603235 12 1 0 4.011294 -0.313920 -5.691192 13 1 0 4.646578 0.292570 -4.149508 14 1 0 4.175960 -1.416919 -4.311074 15 1 0 1.767231 -0.722382 -4.624279 16 1 0 2.235084 0.981384 -4.464786 17 1 0 3.404744 0.152256 -0.466039 18 1 0 3.337233 0.100563 1.998866 19 1 0 1.206992 -0.027104 3.263040 20 1 0 -0.937822 -0.276384 2.000739 21 7 0 -0.947692 -1.244511 -0.495429 22 8 0 -2.090187 -1.207920 -0.077588 23 8 0 -0.450559 -2.068437 -1.240951 24 1 0 -0.581829 0.815044 -0.273752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482290 0.000000 3 C 2.482661 1.369319 0.000000 4 C 2.817246 2.393760 1.409677 0.000000 5 C 2.470331 2.845993 2.487207 1.420871 0.000000 6 C 1.487190 2.532267 2.870436 2.413604 1.366739 7 C 2.540940 3.886981 4.368038 3.820187 2.526738 8 O 2.818630 4.287628 5.048533 4.754888 3.588090 9 O 3.682098 4.872990 5.073007 4.198257 2.781623 10 C 4.907423 6.212174 6.508633 5.650761 4.230626 11 C 6.077326 7.247633 7.321803 6.262742 4.888213 12 H 6.986561 8.223859 8.365426 7.334415 5.946991 13 H 6.262848 7.314411 7.217061 6.042366 4.731719 14 H 6.167477 7.255648 7.279103 6.210530 4.905537 15 H 5.008199 6.390386 6.863891 6.160398 4.773065 16 H 5.125189 6.457471 6.799274 5.992582 4.595927 17 H 3.464411 3.928156 3.453201 2.170011 1.083526 18 H 3.903938 3.371416 2.156630 1.086818 2.157318 19 H 3.474619 2.138179 1.084085 2.167565 3.460391 20 H 2.198962 1.085951 2.152235 3.396695 3.929994 21 N 1.566448 2.468039 3.637609 4.085127 3.677326 22 O 2.356041 2.832806 4.156507 4.908136 4.714175 23 O 2.381063 3.376205 4.312227 4.460472 3.817951 24 H 1.104436 2.095901 3.139386 3.526671 3.135734 6 7 8 9 10 6 C 0.000000 7 C 1.502473 0.000000 8 O 2.367621 1.214897 0.000000 9 O 2.346462 1.325440 2.274938 0.000000 10 C 3.710326 2.374605 2.736517 1.462711 0.000000 11 C 4.730021 3.637191 4.211586 2.401836 1.514744 12 H 5.699815 4.480650 4.844861 3.353511 2.138103 13 H 4.830199 3.934152 4.644833 2.666561 2.164863 14 H 4.831235 3.912006 4.613476 2.667137 2.164036 15 H 4.022461 2.613742 2.660522 2.076785 1.093421 16 H 4.021836 2.646710 2.713627 2.076378 1.093726 17 H 2.132587 2.764233 3.934015 2.492619 3.840027 18 H 3.380533 4.680949 5.696943 4.830793 6.250605 19 H 3.953484 5.451765 6.115978 6.126265 7.570613 20 H 3.502662 4.735102 4.939804 5.814736 7.093384 21 N 2.552876 3.063436 3.013293 4.197240 5.203292 22 O 3.631836 4.146338 3.872005 5.348672 6.281403 23 O 2.734092 2.885022 2.947704 3.766903 4.645884 24 H 2.099476 2.749226 2.647850 4.010455 5.065560 11 12 13 14 15 11 C 0.000000 12 H 1.094285 0.000000 13 H 1.094277 1.774319 0.000000 14 H 1.094196 1.774387 1.780431 0.000000 15 H 2.182190 2.518127 3.089688 2.526352 0.000000 16 H 2.182050 2.517302 2.527680 3.089092 1.774019 17 H 4.205181 5.280857 3.889702 4.223905 4.553833 18 H 6.646497 7.730664 6.289177 6.543818 6.856253 19 H 8.330419 9.387473 8.177946 8.253093 7.937700 20 H 8.201605 9.146638 8.326750 8.203083 7.169874 21 N 6.429279 7.242479 6.856440 6.390672 4.968987 22 O 7.570985 8.339057 8.013489 7.565097 5.982293 23 O 5.766432 6.541492 6.325730 5.590600 4.263492 24 H 6.364655 7.191662 6.529219 6.627080 5.177726 16 17 18 19 20 16 H 0.000000 17 H 4.248003 0.000000 18 H 6.615843 2.466372 0.000000 19 H 7.860872 4.332241 2.480395 0.000000 20 H 7.311110 5.012645 4.291642 2.501154 0.000000 21 N 5.553420 4.571162 5.137249 4.500093 2.677354 22 O 6.538236 5.674085 5.956566 4.839991 2.552479 23 O 5.187215 4.516118 5.435839 5.215405 3.735965 24 H 5.052468 4.045866 4.586320 4.051912 2.547794 21 22 23 24 21 N 0.000000 22 O 1.217056 0.000000 23 O 1.217291 2.186843 0.000000 24 H 2.103512 2.531009 3.044202 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.486434 -0.192478 -0.444123 2 6 0 -2.727112 0.595311 -0.251019 3 6 0 -2.676269 1.937689 0.014446 4 6 0 -1.420012 2.548109 0.205221 5 6 0 -0.191724 1.844547 0.081986 6 6 0 -0.196810 0.507871 -0.203054 7 6 0 1.052653 -0.289349 -0.449447 8 8 0 1.014012 -1.331536 -1.072607 9 8 0 2.129090 0.311828 0.037033 10 6 0 3.411260 -0.356961 -0.182703 11 6 0 4.480158 0.469249 0.502340 12 1 0 5.452285 -0.009978 0.351438 13 1 0 4.525897 1.479567 0.084478 14 1 0 4.293915 0.539039 1.578308 15 1 0 3.335412 -1.368010 0.226682 16 1 0 3.567286 -0.432391 -1.262612 17 1 0 0.743140 2.375969 0.214835 18 1 0 -1.381948 3.601437 0.470219 19 1 0 -3.585889 2.516890 0.125605 20 1 0 -3.668179 0.060164 -0.336454 21 7 0 -1.629165 -1.528693 0.360810 22 8 0 -2.583656 -2.217619 0.051697 23 8 0 -0.793601 -1.750508 1.217798 24 1 0 -1.478786 -0.543074 -1.491407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1044326 0.4820614 0.3651094 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.7718115698 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 6.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002481 -0.001333 -0.000903 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1966 1953. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1965. Iteration 1 A^-1*A deviation from orthogonality is 8.21D-15 for 1349 1325. Error on total polarization charges = 0.00551 SCF Done: E(RB3LYP) = -704.299207426 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 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 0.001998478 -0.000483909 0.002597155 2 6 -0.000571875 0.000106867 -0.000886916 3 6 0.000123710 0.000287175 -0.000268829 4 6 -0.000196812 0.000071569 0.000065975 5 6 -0.000808132 -0.000148769 -0.000060907 6 6 -0.000096582 -0.000985141 0.000882943 7 6 0.002908630 0.002816411 0.000935853 8 8 -0.000671097 -0.000497841 -0.002117947 9 8 -0.001546876 -0.000925073 0.000622683 10 6 0.000073043 0.000239138 -0.001574695 11 6 -0.000537926 0.000052290 0.000605597 12 1 -0.000071666 0.000049423 -0.000234082 13 1 -0.000119527 0.000030726 0.000052661 14 1 -0.000073727 0.000013695 0.000033869 15 1 0.000299848 -0.000085745 0.000234257 16 1 0.000213411 -0.000144281 0.000309009 17 1 -0.000351303 0.000004925 -0.000107625 18 1 -0.000548441 0.000050967 -0.000050024 19 1 0.000101179 -0.000010674 -0.000504511 20 1 0.000593837 -0.000174787 -0.000014664 21 7 -0.000190614 0.000801823 -0.001134168 22 8 0.001562355 -0.001207643 -0.000964019 23 8 -0.002115672 0.000038558 0.001691137 24 1 0.000025760 0.000100297 -0.000112752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908630 RMS 0.000910509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231057 RMS 0.000637879 Search for a local minimum. Step number 7 out of a maximum of 126 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 3 4 5 6 7 DE= -1.55D-04 DEPred=-1.85D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 7.1352D-01 5.9273D-01 Trust test= 8.37D-01 RLast= 1.98D-01 DXMaxT set to 5.93D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00333 0.00382 0.00605 0.00704 0.00974 Eigenvalues --- 0.01608 0.01763 0.01896 0.02011 0.02031 Eigenvalues --- 0.02188 0.02238 0.02724 0.03227 0.05040 Eigenvalues --- 0.05344 0.05591 0.05663 0.05919 0.06202 Eigenvalues --- 0.06966 0.08125 0.11033 0.12451 0.13553 Eigenvalues --- 0.15775 0.15981 0.16000 0.16000 0.16002 Eigenvalues --- 0.16020 0.16129 0.18690 0.20775 0.21953 Eigenvalues --- 0.21971 0.22974 0.24694 0.24852 0.25072 Eigenvalues --- 0.25229 0.27745 0.28732 0.31287 0.33558 Eigenvalues --- 0.33867 0.34098 0.34299 0.34340 0.34356 Eigenvalues --- 0.34441 0.34505 0.35050 0.35150 0.35377 Eigenvalues --- 0.35416 0.35468 0.37808 0.41328 0.43397 Eigenvalues --- 0.47762 0.51341 0.62042 0.96640 1.01392 Eigenvalues --- 1.03574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.73298806D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91156 0.08844 Iteration 1 RMS(Cart)= 0.01613351 RMS(Int)= 0.00009738 Iteration 2 RMS(Cart)= 0.00022620 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80112 -0.00121 0.00006 -0.00212 -0.00205 2.79907 R2 2.81038 -0.00014 0.00002 0.00007 0.00010 2.81048 R3 2.96016 0.00084 0.00041 -0.00669 -0.00627 2.95389 R4 2.08708 0.00010 -0.00016 0.00161 0.00145 2.08853 R5 2.58764 -0.00068 0.00011 -0.00139 -0.00129 2.58635 R6 2.05215 -0.00051 -0.00006 -0.00058 -0.00063 2.05152 R7 2.66390 -0.00100 -0.00014 -0.00047 -0.00062 2.66329 R8 2.04862 -0.00050 -0.00002 -0.00074 -0.00076 2.04786 R9 2.68506 -0.00047 0.00040 -0.00248 -0.00208 2.68297 R10 2.05379 -0.00050 -0.00002 -0.00071 -0.00073 2.05306 R11 2.58276 -0.00120 -0.00018 -0.00057 -0.00075 2.58202 R12 2.04757 -0.00026 -0.00005 -0.00015 -0.00020 2.04737 R13 2.83926 0.00122 -0.00048 0.00423 0.00375 2.84301 R14 2.29582 0.00144 0.00018 0.00008 0.00026 2.29608 R15 2.50472 -0.00147 0.00032 -0.00283 -0.00251 2.50221 R16 2.76412 0.00057 -0.00054 0.00343 0.00289 2.76701 R17 2.86245 -0.00091 0.00027 -0.00275 -0.00248 2.85997 R18 2.06627 -0.00024 -0.00001 -0.00042 -0.00042 2.06584 R19 2.06684 -0.00027 -0.00002 -0.00040 -0.00042 2.06642 R20 2.06790 0.00023 -0.00001 0.00048 0.00047 2.06837 R21 2.06788 -0.00004 0.00001 -0.00010 -0.00009 2.06779 R22 2.06773 -0.00002 0.00001 -0.00011 -0.00009 2.06764 R23 2.29990 -0.00183 0.00012 -0.00102 -0.00090 2.29900 R24 2.30035 -0.00193 0.00007 -0.00070 -0.00063 2.29971 A1 2.04251 0.00039 -0.00003 0.00189 0.00184 2.04435 A2 1.88614 -0.00063 -0.00085 0.00454 0.00367 1.88981 A3 1.87343 -0.00003 0.00063 -0.00681 -0.00620 1.86724 A4 1.97950 0.00059 -0.00054 0.00671 0.00614 1.98565 A5 1.87255 -0.00035 0.00109 -0.00965 -0.00857 1.86398 A6 1.78965 -0.00006 -0.00023 0.00217 0.00196 1.79161 A7 2.11202 -0.00016 0.00012 -0.00169 -0.00157 2.11046 A8 2.04113 0.00035 0.00001 0.00124 0.00125 2.04237 A9 2.13002 -0.00019 -0.00013 0.00042 0.00029 2.13031 A10 2.07582 0.00002 -0.00004 0.00018 0.00013 2.07595 A11 2.10888 0.00010 0.00003 0.00025 0.00028 2.10916 A12 2.09731 -0.00012 0.00001 -0.00054 -0.00053 2.09678 A13 2.14626 0.00001 -0.00003 0.00025 0.00022 2.14648 A14 2.07589 -0.00024 0.00017 -0.00170 -0.00153 2.07435 A15 2.06097 0.00023 -0.00014 0.00147 0.00133 2.06229 A16 2.09340 0.00026 -0.00000 0.00088 0.00088 2.09429 A17 2.08560 0.00013 -0.00037 0.00229 0.00192 2.08752 A18 2.10418 -0.00039 0.00037 -0.00317 -0.00281 2.10137 A19 2.09162 -0.00052 0.00008 -0.00245 -0.00237 2.08925 A20 2.03161 0.00177 0.00031 0.00321 0.00348 2.03509 A21 2.15321 -0.00127 -0.00033 -0.00227 -0.00263 2.15058 A22 2.10929 0.00187 0.00036 0.00291 0.00323 2.11251 A23 1.95468 -0.00010 -0.00012 -0.00040 -0.00056 1.95412 A24 2.21828 -0.00172 -0.00023 -0.00181 -0.00209 2.21619 A25 2.03686 -0.00028 0.00025 -0.00145 -0.00120 2.03566 A26 1.87678 -0.00034 0.00003 -0.00139 -0.00136 1.87542 A27 1.88150 0.00010 0.00012 -0.00108 -0.00096 1.88054 A28 1.88064 0.00002 0.00013 -0.00134 -0.00122 1.87942 A29 1.96490 -0.00001 -0.00019 0.00104 0.00085 1.96575 A30 1.96437 0.00007 -0.00009 0.00074 0.00065 1.96502 A31 1.89210 0.00017 0.00002 0.00179 0.00181 1.89391 A32 1.90250 -0.00009 0.00018 -0.00105 -0.00087 1.90162 A33 1.93949 -0.00015 -0.00006 -0.00027 -0.00033 1.93916 A34 1.93842 -0.00006 -0.00012 0.00039 0.00027 1.93869 A35 1.89077 0.00012 0.00008 -0.00003 0.00005 1.89082 A36 1.89098 0.00009 0.00003 0.00020 0.00023 1.89121 A37 1.90046 0.00010 -0.00011 0.00077 0.00066 1.90112 A38 2.00844 0.00044 -0.00017 0.00133 0.00117 2.00962 A39 2.04278 0.00178 0.00020 0.00246 0.00267 2.04545 A40 2.23190 -0.00223 -0.00007 -0.00379 -0.00386 2.22804 D1 0.10354 -0.00004 -0.00171 0.01308 0.01138 0.11492 D2 -3.04478 -0.00009 -0.00082 0.00851 0.00770 -3.03708 D3 2.36326 0.00054 -0.00325 0.02832 0.02507 2.38834 D4 -0.78506 0.00049 -0.00236 0.02375 0.02139 -0.76367 D5 -2.00103 0.00017 -0.00361 0.02971 0.02610 -1.97494 D6 1.13383 0.00013 -0.00272 0.02514 0.02241 1.15624 D7 -0.08415 0.00011 0.00151 -0.00861 -0.00711 -0.09126 D8 -3.10535 0.00036 0.00094 0.00492 0.00587 -3.09948 D9 -2.29889 0.00009 0.00326 -0.02343 -0.02019 -2.31908 D10 0.96310 0.00034 0.00269 -0.00990 -0.00721 0.95589 D11 2.02089 0.00007 0.00317 -0.02374 -0.02056 2.00033 D12 -1.00031 0.00031 0.00260 -0.01021 -0.00758 -1.00789 D13 1.01553 -0.00049 0.00549 0.01093 0.01641 1.03193 D14 -2.11535 0.00025 0.00728 0.01050 0.01777 -2.09759 D15 -2.97314 -0.00001 0.00431 0.02294 0.02726 -2.94588 D16 0.17916 0.00073 0.00610 0.02251 0.02862 0.20778 D17 -0.95994 -0.00019 0.00521 0.01585 0.02106 -0.93888 D18 2.19236 0.00055 0.00700 0.01541 0.02242 2.21478 D19 -0.08456 0.00000 0.00082 -0.00864 -0.00782 -0.09238 D20 3.10921 -0.00001 0.00089 -0.00623 -0.00534 3.10388 D21 3.06412 0.00005 -0.00012 -0.00384 -0.00395 3.06016 D22 -0.02530 0.00004 -0.00005 -0.00142 -0.00147 -0.02677 D23 0.04556 -0.00000 0.00033 -0.00031 0.00003 0.04558 D24 -3.08304 -0.00005 0.00014 -0.00134 -0.00120 -3.08424 D25 3.13533 0.00002 0.00026 -0.00268 -0.00241 3.13291 D26 0.00673 -0.00003 0.00007 -0.00372 -0.00364 0.00309 D27 -0.02754 0.00006 -0.00052 0.00468 0.00416 -0.02338 D28 3.11324 -0.00008 -0.00078 -0.00027 -0.00105 3.11219 D29 3.10116 0.00010 -0.00033 0.00569 0.00536 3.10652 D30 -0.04124 -0.00003 -0.00059 0.00074 0.00015 -0.04109 D31 0.04831 -0.00014 -0.00045 0.00013 -0.00033 0.04798 D32 3.06073 -0.00018 0.00021 -0.01400 -0.01377 3.04696 D33 -3.09247 -0.00000 -0.00019 0.00513 0.00492 -3.08755 D34 -0.08004 -0.00004 0.00047 -0.00900 -0.00852 -0.08856 D35 0.26175 -0.00047 0.00103 0.00723 0.00824 0.26999 D36 -2.92332 0.00075 0.00123 0.02332 0.02456 -2.89876 D37 -2.75478 -0.00028 0.00040 0.02128 0.02168 -2.73310 D38 0.34335 0.00094 0.00060 0.03738 0.03799 0.38134 D39 -3.10965 -0.00064 -0.00041 -0.00557 -0.00596 -3.11560 D40 -0.01484 0.00079 -0.00017 0.01190 0.01171 -0.00313 D41 -3.10006 -0.00003 0.00034 -0.00589 -0.00555 -3.10561 D42 -0.97729 -0.00018 0.00020 -0.00606 -0.00585 -0.98314 D43 1.06147 0.00008 0.00036 -0.00522 -0.00486 1.05661 D44 -3.14016 0.00003 -0.00009 0.00076 0.00067 -3.13948 D45 -1.05760 0.00002 0.00009 -0.00012 -0.00003 -1.05762 D46 1.06086 0.00001 -0.00017 0.00095 0.00078 1.06164 D47 1.07316 0.00013 -0.00015 0.00238 0.00223 1.07539 D48 -3.12747 0.00013 0.00003 0.00150 0.00153 -3.12593 D49 -1.00901 0.00011 -0.00023 0.00256 0.00234 -1.00667 D50 -1.07166 -0.00013 0.00003 -0.00135 -0.00132 -1.07298 D51 1.01090 -0.00014 0.00021 -0.00223 -0.00202 1.00888 D52 3.12936 -0.00015 -0.00005 -0.00117 -0.00122 3.12814 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.071191 0.001800 NO RMS Displacement 0.016157 0.001200 NO Predicted change in Energy=-8.761659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014365 -0.103910 0.014915 2 6 0 0.015623 -0.163373 1.494621 3 6 0 1.191355 -0.020610 2.180511 4 6 0 2.396666 0.072267 1.456035 5 6 0 2.447116 0.078717 0.037177 6 6 0 1.294590 -0.035224 -0.687803 7 6 0 1.249042 0.081267 -2.187050 8 8 0 0.224303 0.393677 -2.760301 9 8 0 2.428542 -0.159415 -2.738523 10 6 0 2.508369 -0.040564 -4.195746 11 6 0 3.919013 -0.406036 -4.604395 12 1 0 4.006792 -0.323126 -5.692248 13 1 0 4.648977 0.269172 -4.147686 14 1 0 4.158137 -1.434252 -4.316733 15 1 0 1.758953 -0.709996 -4.626229 16 1 0 2.247742 0.988056 -4.459879 17 1 0 3.402305 0.179957 -0.463987 18 1 0 3.333700 0.131193 2.002686 19 1 0 1.207140 -0.029568 3.264041 20 1 0 -0.932514 -0.314056 2.001467 21 7 0 -0.948224 -1.245521 -0.502774 22 8 0 -2.096033 -1.195796 -0.102611 23 8 0 -0.452684 -2.078941 -1.238187 24 1 0 -0.572908 0.809212 -0.260246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481205 0.000000 3 C 2.480022 1.368639 0.000000 4 C 2.814416 2.392986 1.409350 0.000000 5 C 2.468347 2.845155 2.486098 1.419769 0.000000 6 C 1.487243 2.532815 2.870208 2.412917 1.366344 7 C 2.545415 3.890485 4.369130 3.819580 2.526375 8 O 2.829554 4.296302 5.051579 4.753941 3.586918 9 O 3.681344 4.872546 5.074130 4.201072 2.785958 10 C 4.908958 6.213626 6.510882 5.654011 4.235047 11 C 6.074600 7.245229 7.322815 6.266987 4.893430 12 H 6.984945 8.222289 8.366512 7.338037 5.951502 13 H 6.262044 7.313733 7.217008 6.042629 4.732605 14 H 6.159769 7.248958 7.281096 6.220710 4.916625 15 H 5.005218 6.387707 6.865066 6.165432 4.779434 16 H 5.131598 6.462524 6.799128 5.988229 4.592403 17 H 3.461728 3.927294 3.452810 2.170113 1.083421 18 H 3.900775 3.369649 2.155066 1.086431 2.156852 19 H 3.471948 2.137397 1.083682 2.166617 3.458600 20 H 2.198533 1.085615 2.151508 3.395612 3.928689 21 N 1.563129 2.467718 3.643930 4.094117 3.684222 22 O 2.353587 2.841855 4.171406 4.921556 4.720607 23 O 2.379734 3.370007 4.315910 4.472731 3.832868 24 H 1.105204 2.090897 3.123864 3.508145 3.121318 6 7 8 9 10 6 C 0.000000 7 C 1.504455 0.000000 8 O 2.371649 1.215034 0.000000 9 O 2.346641 1.324111 2.272676 0.000000 10 C 3.712002 2.373944 2.732403 1.464240 0.000000 11 C 4.729143 3.634524 4.206079 2.400792 1.513433 12 H 5.699421 4.478295 4.839147 3.352933 2.136499 13 H 4.828598 3.929244 4.638758 2.664537 2.163434 14 H 4.829732 3.910905 4.608563 2.665981 2.163039 15 H 4.022704 2.614517 2.656112 2.077239 1.093196 16 H 4.022954 2.642995 2.708534 2.076643 1.093504 17 H 2.130460 2.759569 3.926631 2.497378 3.843667 18 H 3.379999 4.679976 5.694145 4.835579 6.255497 19 H 3.952816 5.452379 6.118644 6.126946 7.572434 20 H 3.502843 4.739107 4.951115 5.812754 7.093654 21 N 2.555244 3.070038 3.026255 4.192941 5.199808 22 O 3.631212 4.143104 3.869587 5.337968 6.268081 23 O 2.744571 2.909075 2.981440 3.773202 4.655102 24 H 2.093663 2.749905 2.656781 4.011084 5.069965 11 12 13 14 15 11 C 0.000000 12 H 1.094533 0.000000 13 H 1.094229 1.774511 0.000000 14 H 1.094147 1.774696 1.780773 0.000000 15 H 2.181450 2.517706 3.088691 2.525157 0.000000 16 H 2.181174 2.516383 2.525903 3.088312 1.774814 17 H 4.213472 5.287079 3.889960 4.245068 4.562551 18 H 6.654677 7.737665 6.290952 6.562421 6.865125 19 H 8.331163 9.388255 8.177358 8.255281 7.938756 20 H 8.196534 9.142760 8.324979 8.190800 7.164294 21 N 6.420127 7.234199 6.848966 6.376271 4.961701 22 O 7.554506 8.321663 8.000246 7.545219 5.963224 23 O 5.765562 6.542819 6.325011 5.581464 4.271321 24 H 6.365988 7.194614 6.532374 6.623519 5.177584 16 17 18 19 20 16 H 0.000000 17 H 4.237121 0.000000 18 H 6.608954 2.468109 0.000000 19 H 7.859858 4.331379 2.477724 0.000000 20 H 7.318368 5.011304 4.289385 2.500629 0.000000 21 N 5.555335 4.578274 5.148548 4.506999 2.671909 22 O 6.528659 5.679350 5.972870 4.858538 2.560934 23 O 5.203660 4.534638 5.452032 5.217758 3.720270 24 H 5.062111 4.029862 4.565321 4.036425 2.550763 21 22 23 24 21 N 0.000000 22 O 1.216581 0.000000 23 O 1.216955 2.184050 0.000000 24 H 2.102763 2.522859 3.051598 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.489054 -0.192731 -0.429502 2 6 0 -2.730365 0.590186 -0.229119 3 6 0 -2.681117 1.935156 0.019485 4 6 0 -1.425549 2.550774 0.195065 5 6 0 -0.197072 1.849559 0.073062 6 6 0 -0.198956 0.510849 -0.200339 7 6 0 1.054705 -0.278824 -0.461367 8 8 0 1.021701 -1.315658 -1.093974 9 8 0 2.126724 0.313138 0.042249 10 6 0 3.411080 -0.353030 -0.182798 11 6 0 4.475276 0.464651 0.516746 12 1 0 5.448534 -0.011625 0.362043 13 1 0 4.520950 1.480407 0.112407 14 1 0 4.285511 0.519270 1.592927 15 1 0 3.333348 -1.369063 0.213071 16 1 0 3.569611 -0.412497 -1.263115 17 1 0 0.738101 2.383421 0.192420 18 1 0 -1.390165 3.607305 0.445708 19 1 0 -3.590905 2.513192 0.131416 20 1 0 -3.670104 0.051103 -0.298692 21 7 0 -1.623398 -1.535240 0.359798 22 8 0 -2.564008 -2.234581 0.033846 23 8 0 -0.797965 -1.755953 1.226358 24 1 0 -1.486401 -0.529944 -1.482001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0991749 0.4822505 0.3651539 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4637582879 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001292 0.000198 -0.000950 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11820675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1971 1409. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-14 for 1334 1321. Error on total polarization charges = 0.00551 SCF Done: E(RB3LYP) = -704.299311430 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0093 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 0.001699322 0.000286572 0.001709245 2 6 -0.000851954 -0.000075690 -0.001005533 3 6 0.000542376 0.000123456 0.000000148 4 6 -0.000153982 0.000038191 0.000604480 5 6 -0.000335003 -0.000035695 -0.000721997 6 6 -0.000598775 -0.000390405 0.000129626 7 6 0.001514949 0.000383483 0.001108960 8 8 -0.000773426 0.000009268 -0.000976936 9 8 -0.000506200 -0.000310728 0.000210696 10 6 -0.000151581 0.000291898 -0.000664215 11 6 -0.000093999 0.000017434 0.000134147 12 1 0.000014143 -0.000004990 -0.000098197 13 1 -0.000047606 -0.000004589 0.000042572 14 1 -0.000024453 0.000008123 0.000028594 15 1 0.000182086 -0.000070939 0.000171678 16 1 0.000124603 -0.000136314 0.000171443 17 1 -0.000099929 -0.000005743 0.000082251 18 1 -0.000230763 0.000026863 -0.000045338 19 1 0.000076818 -0.000012807 -0.000213138 20 1 0.000323825 -0.000093871 0.000061212 21 7 -0.000361415 0.000788120 -0.001436889 22 8 0.000537595 -0.000753701 0.000059907 23 8 -0.000684386 -0.000017480 0.000727139 24 1 -0.000102245 -0.000060457 -0.000079856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709245 RMS 0.000537201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115951 RMS 0.000272192 Search for a local minimum. Step number 8 out of a maximum of 126 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 DE= -1.04D-04 DEPred=-8.76D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 9.9685D-01 3.0390D-01 Trust test= 1.19D+00 RLast= 1.01D-01 DXMaxT set to 5.93D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00340 0.00376 0.00605 0.00697 0.00969 Eigenvalues --- 0.01632 0.01775 0.01892 0.02021 0.02095 Eigenvalues --- 0.02203 0.02237 0.02727 0.03387 0.04627 Eigenvalues --- 0.05348 0.05578 0.05658 0.05849 0.05928 Eigenvalues --- 0.06954 0.09033 0.11058 0.12464 0.13545 Eigenvalues --- 0.15930 0.15981 0.16000 0.16000 0.16006 Eigenvalues --- 0.16033 0.16056 0.18916 0.20726 0.21941 Eigenvalues --- 0.21964 0.22964 0.24754 0.24859 0.25073 Eigenvalues --- 0.25241 0.27480 0.29133 0.31232 0.31873 Eigenvalues --- 0.33633 0.34121 0.34291 0.34340 0.34356 Eigenvalues --- 0.34434 0.34453 0.35101 0.35197 0.35409 Eigenvalues --- 0.35463 0.35513 0.36696 0.41088 0.42830 Eigenvalues --- 0.48175 0.51035 0.61087 0.97119 0.98383 Eigenvalues --- 1.03624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.50851041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35530 -0.10389 -0.25141 Iteration 1 RMS(Cart)= 0.01025505 RMS(Int)= 0.00005419 Iteration 2 RMS(Cart)= 0.00007154 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79907 -0.00080 -0.00091 -0.00189 -0.00279 2.79628 R2 2.81048 -0.00053 -0.00002 -0.00171 -0.00172 2.80876 R3 2.95389 0.00051 -0.00340 0.00578 0.00238 2.95627 R4 2.08853 0.00002 0.00096 -0.00009 0.00087 2.08940 R5 2.58635 0.00020 -0.00076 0.00112 0.00035 2.58670 R6 2.05152 -0.00024 -0.00007 -0.00057 -0.00063 2.05088 R7 2.66329 -0.00060 0.00019 -0.00106 -0.00088 2.66240 R8 2.04786 -0.00021 -0.00021 -0.00031 -0.00053 2.04734 R9 2.68297 0.00019 -0.00186 0.00145 -0.00042 2.68255 R10 2.05306 -0.00022 -0.00019 -0.00035 -0.00054 2.05252 R11 2.58202 -0.00051 0.00025 -0.00065 -0.00039 2.58162 R12 2.04737 -0.00013 0.00007 -0.00030 -0.00023 2.04714 R13 2.84301 -0.00012 0.00270 -0.00194 0.00076 2.84377 R14 2.29608 0.00112 -0.00041 0.00121 0.00080 2.29688 R15 2.50221 -0.00041 -0.00180 0.00040 -0.00140 2.50081 R16 2.76701 0.00022 0.00257 -0.00041 0.00216 2.76918 R17 2.85997 -0.00017 -0.00164 0.00060 -0.00104 2.85893 R18 2.06584 -0.00015 -0.00013 -0.00032 -0.00045 2.06539 R19 2.06642 -0.00020 -0.00009 -0.00051 -0.00060 2.06582 R20 2.06837 0.00010 0.00020 0.00013 0.00034 2.06870 R21 2.06779 -0.00002 -0.00005 -0.00002 -0.00006 2.06773 R22 2.06764 -0.00001 -0.00007 0.00002 -0.00005 2.06758 R23 2.29900 -0.00052 -0.00067 -0.00013 -0.00080 2.29821 R24 2.29971 -0.00070 -0.00041 -0.00050 -0.00092 2.29880 A1 2.04435 0.00028 0.00073 0.00117 0.00181 2.04616 A2 1.88981 0.00000 0.00371 -0.00088 0.00277 1.89258 A3 1.86724 -0.00006 -0.00398 0.00188 -0.00213 1.86511 A4 1.98565 -0.00017 0.00371 -0.00170 0.00196 1.98760 A5 1.86398 0.00004 -0.00614 0.00276 -0.00339 1.86058 A6 1.79161 -0.00014 0.00136 -0.00351 -0.00211 1.78950 A7 2.11046 -0.00012 -0.00091 -0.00063 -0.00155 2.10891 A8 2.04237 0.00027 0.00043 0.00154 0.00197 2.04434 A9 2.13031 -0.00015 0.00047 -0.00090 -0.00044 2.12986 A10 2.07595 -0.00001 0.00017 0.00010 0.00026 2.07621 A11 2.10916 0.00009 0.00003 0.00037 0.00041 2.10956 A12 2.09678 -0.00008 -0.00023 -0.00049 -0.00071 2.09607 A13 2.14648 -0.00011 0.00015 -0.00041 -0.00028 2.14620 A14 2.07435 -0.00002 -0.00102 0.00026 -0.00075 2.07360 A15 2.06229 0.00013 0.00087 0.00013 0.00101 2.06331 A16 2.09429 0.00003 0.00031 -0.00009 0.00022 2.09451 A17 2.08752 -0.00004 0.00172 -0.00110 0.00062 2.08814 A18 2.10137 0.00001 -0.00204 0.00119 -0.00085 2.10052 A19 2.08925 -0.00009 -0.00108 -0.00025 -0.00133 2.08792 A20 2.03509 0.00071 0.00036 0.00275 0.00308 2.03817 A21 2.15058 -0.00062 -0.00000 -0.00217 -0.00220 2.14838 A22 2.11251 0.00066 0.00013 0.00192 0.00203 2.11454 A23 1.95412 -0.00018 0.00013 -0.00102 -0.00091 1.95321 A24 2.21619 -0.00047 -0.00008 -0.00085 -0.00095 2.21524 A25 2.03566 0.00012 -0.00113 0.00125 0.00012 2.03578 A26 1.87542 -0.00015 -0.00056 -0.00059 -0.00116 1.87426 A27 1.88054 0.00001 -0.00069 -0.00065 -0.00134 1.87920 A28 1.87942 0.00002 -0.00079 -0.00005 -0.00084 1.87858 A29 1.96575 -0.00001 0.00084 -0.00035 0.00048 1.96623 A30 1.96502 0.00002 0.00049 0.00022 0.00071 1.96572 A31 1.89391 0.00011 0.00058 0.00135 0.00193 1.89584 A32 1.90162 0.00004 -0.00082 0.00095 0.00013 1.90176 A33 1.93916 -0.00008 0.00006 -0.00043 -0.00037 1.93878 A34 1.93869 -0.00004 0.00043 -0.00043 0.00000 1.93869 A35 1.89082 0.00003 -0.00022 0.00030 0.00008 1.89090 A36 1.89121 0.00001 -0.00001 0.00004 0.00002 1.89124 A37 1.90112 0.00003 0.00054 -0.00039 0.00015 1.90127 A38 2.00962 0.00030 0.00089 0.00020 0.00107 2.01069 A39 2.04545 0.00049 0.00038 0.00136 0.00172 2.04717 A40 2.22804 -0.00080 -0.00116 -0.00168 -0.00286 2.22519 D1 0.11492 0.00015 0.00891 0.00176 0.01068 0.12560 D2 -3.03708 0.00012 0.00506 0.00312 0.00818 -3.02890 D3 2.38834 0.00015 0.01816 -0.00047 0.01770 2.40604 D4 -0.76367 0.00013 0.01431 0.00088 0.01521 -0.74846 D5 -1.97494 -0.00004 0.01955 -0.00400 0.01553 -1.95940 D6 1.15624 -0.00006 0.01570 -0.00265 0.01304 1.16928 D7 -0.09126 -0.00011 -0.00681 -0.00176 -0.00858 -0.09984 D8 -3.09948 -0.00006 -0.00058 -0.00429 -0.00489 -3.10437 D9 -2.31908 -0.00022 -0.01644 0.00010 -0.01636 -2.33543 D10 0.95589 -0.00016 -0.01021 -0.00244 -0.01266 0.94322 D11 2.00033 0.00002 -0.01632 0.00354 -0.01276 1.98756 D12 -1.00789 0.00007 -0.01009 0.00100 -0.00907 -1.01696 D13 1.03193 -0.00055 -0.00978 -0.00605 -0.01585 1.01608 D14 -2.09759 0.00016 -0.01438 0.00353 -0.01088 -2.10846 D15 -2.94588 -0.00030 -0.00256 -0.00665 -0.00919 -2.95508 D16 0.20778 0.00041 -0.00717 0.00293 -0.00422 0.20356 D17 -0.93888 -0.00042 -0.00734 -0.00623 -0.01357 -0.95245 D18 2.21478 0.00029 -0.01194 0.00335 -0.00859 2.20619 D19 -0.09238 -0.00006 -0.00510 0.00020 -0.00489 -0.09726 D20 3.10388 -0.00004 -0.00442 0.00056 -0.00386 3.10002 D21 3.06016 -0.00004 -0.00106 -0.00123 -0.00228 3.05788 D22 -0.02677 -0.00002 -0.00038 -0.00088 -0.00125 -0.02802 D23 0.04558 -0.00005 -0.00094 -0.00228 -0.00321 0.04237 D24 -3.08424 -0.00001 -0.00084 -0.00070 -0.00154 -3.08578 D25 3.13291 -0.00007 -0.00161 -0.00260 -0.00420 3.12872 D26 0.00309 -0.00002 -0.00150 -0.00102 -0.00253 0.00056 D27 -0.02338 0.00009 0.00297 0.00231 0.00528 -0.01810 D28 3.11219 0.00006 0.00184 0.00194 0.00377 3.11597 D29 3.10652 0.00004 0.00286 0.00075 0.00361 3.11013 D30 -0.04109 0.00001 0.00172 0.00038 0.00210 -0.03899 D31 0.04798 -0.00001 0.00116 -0.00025 0.00090 0.04887 D32 3.04696 0.00004 -0.00549 0.00287 -0.00262 3.04435 D33 -3.08755 0.00002 0.00229 0.00013 0.00241 -3.08514 D34 -0.08856 0.00007 -0.00435 0.00325 -0.00110 -0.08967 D35 0.26999 -0.00015 0.00001 0.00413 0.00413 0.27412 D36 -2.89876 0.00018 0.00523 0.00629 0.01152 -2.88724 D37 -2.73310 -0.00015 0.00656 0.00131 0.00788 -2.72522 D38 0.38134 0.00019 0.01178 0.00347 0.01526 0.39660 D39 -3.11560 -0.00017 -0.00096 -0.00196 -0.00291 -3.11851 D40 -0.00313 0.00021 0.00465 0.00041 0.00505 0.00192 D41 -3.10561 -0.00004 -0.00294 -0.00678 -0.00972 -3.11533 D42 -0.98314 -0.00013 -0.00266 -0.00790 -0.01055 -0.99369 D43 1.05661 0.00001 -0.00275 -0.00668 -0.00943 1.04718 D44 -3.13948 -0.00001 0.00049 -0.00082 -0.00033 -3.13981 D45 -1.05762 0.00001 -0.00027 -0.00011 -0.00038 -1.05800 D46 1.06164 -0.00003 0.00076 -0.00121 -0.00045 1.06119 D47 1.07539 0.00008 0.00121 0.00057 0.00178 1.07717 D48 -3.12593 0.00010 0.00046 0.00128 0.00174 -3.12420 D49 -1.00667 0.00006 0.00148 0.00018 0.00167 -1.00501 D50 -1.07298 -0.00007 -0.00056 -0.00113 -0.00170 -1.07468 D51 1.00888 -0.00005 -0.00132 -0.00042 -0.00175 1.00714 D52 3.12814 -0.00009 -0.00029 -0.00152 -0.00181 3.12633 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.045369 0.001800 NO RMS Displacement 0.010248 0.001200 NO Predicted change in Energy=-2.753060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012245 -0.106772 0.017716 2 6 0 0.018842 -0.175939 1.495497 3 6 0 1.194343 -0.024622 2.180316 4 6 0 2.397648 0.080423 1.455074 5 6 0 2.446484 0.086906 0.036383 6 6 0 1.294077 -0.032924 -0.687444 7 6 0 1.249349 0.086929 -2.186855 8 8 0 0.226169 0.402174 -2.762233 9 8 0 2.426378 -0.163286 -2.737588 10 6 0 2.507638 -0.046259 -4.196030 11 6 0 3.919297 -0.409841 -4.600800 12 1 0 4.009382 -0.329018 -5.688801 13 1 0 4.646726 0.267845 -4.143799 14 1 0 4.159729 -1.436962 -4.310437 15 1 0 1.760276 -0.718592 -4.624957 16 1 0 2.245636 0.981481 -4.460914 17 1 0 3.400021 0.194249 -0.466397 18 1 0 3.333934 0.147547 2.001491 19 1 0 1.212176 -0.036926 3.263504 20 1 0 -0.926466 -0.338051 2.003380 21 7 0 -0.954195 -1.238440 -0.510840 22 8 0 -2.097416 -1.195499 -0.098238 23 8 0 -0.468657 -2.062770 -1.262195 24 1 0 -0.567489 0.811476 -0.248778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479726 0.000000 3 C 2.477790 1.368823 0.000000 4 C 2.812227 2.392921 1.408883 0.000000 5 C 2.466416 2.844564 2.485306 1.419546 0.000000 6 C 1.486331 2.532175 2.869506 2.412696 1.366137 7 C 2.547405 3.891396 4.368942 3.818675 2.525059 8 O 2.836192 4.301798 5.054534 4.754421 3.586286 9 O 3.679915 4.869846 5.071777 4.199838 2.785304 10 C 4.910105 6.213244 6.510223 5.653594 4.234950 11 C 6.072855 7.241071 7.318286 6.263337 4.890747 12 H 6.984784 8.219609 8.363020 7.334867 5.949233 13 H 6.258159 7.308619 7.211027 6.036626 4.727338 14 H 6.156921 7.241960 7.274482 6.216792 4.914491 15 H 5.007051 6.386472 6.863936 6.165342 4.779937 16 H 5.132295 6.463518 6.798779 5.986145 4.589803 17 H 3.459557 3.926632 3.452247 2.170198 1.083302 18 H 3.898328 3.369052 2.153943 1.086144 2.157057 19 H 3.469758 2.137573 1.083404 2.165533 3.457334 20 H 2.198216 1.085280 2.151134 3.394922 3.927653 21 N 1.564389 2.470040 3.651286 4.103543 3.690611 22 O 2.355146 2.838669 4.171144 4.924059 4.723316 23 O 2.381682 3.376781 4.332493 4.493610 3.847786 24 H 1.105665 2.088366 3.115063 3.497083 3.112934 6 7 8 9 10 6 C 0.000000 7 C 1.504858 0.000000 8 O 2.373707 1.215457 0.000000 9 O 2.345675 1.323371 2.271843 0.000000 10 C 3.712558 2.374408 2.731660 1.465384 0.000000 11 C 4.727389 3.633529 4.204628 2.400241 1.512883 12 H 5.698607 4.478216 4.838609 3.353062 2.136247 13 H 4.824636 3.924861 4.633367 2.663315 2.162658 14 H 4.827977 3.911797 4.610016 2.664697 2.162533 15 H 4.023865 2.618062 2.660703 2.077069 1.092959 16 H 4.021636 2.638968 2.701733 2.076779 1.093187 17 H 2.129664 2.756244 3.922681 2.496822 3.842441 18 H 3.379936 4.678826 5.693515 4.835199 6.255366 19 H 3.951799 5.451893 6.121644 6.123999 7.571193 20 H 3.502063 4.740554 4.958585 5.809379 7.093018 21 N 2.557182 3.069403 3.025499 4.188393 5.194825 22 O 3.633314 4.148227 3.879237 5.338197 6.270501 23 O 2.749152 2.903058 2.967970 3.763781 4.640262 24 H 2.090662 2.753545 2.667373 4.013424 5.076703 11 12 13 14 15 11 C 0.000000 12 H 1.094711 0.000000 13 H 1.094195 1.774679 0.000000 14 H 1.094118 1.774833 1.780815 0.000000 15 H 2.181120 2.518335 3.088068 2.524352 0.000000 16 H 2.180937 2.517124 2.524890 3.087921 1.775594 17 H 4.210447 5.283808 3.883680 4.244366 4.562418 18 H 6.651585 7.734594 6.285100 6.559957 6.865596 19 H 8.325554 9.383679 8.170505 8.246984 7.936806 20 H 8.191567 9.139602 8.319579 8.181764 7.162279 21 N 6.416017 7.230174 6.843800 6.374054 4.956264 22 O 7.555870 8.324552 7.999462 7.546707 5.966608 23 O 5.756092 6.530970 6.316846 5.577219 4.252425 24 H 6.368906 7.200161 6.531061 6.625642 5.187537 16 17 18 19 20 16 H 0.000000 17 H 4.231844 0.000000 18 H 6.606249 2.469215 0.000000 19 H 7.859505 4.330389 2.475594 0.000000 20 H 7.320553 5.010153 4.287986 2.500476 0.000000 21 N 5.547076 4.584077 5.159537 4.514695 2.670725 22 O 6.529494 5.682319 5.975969 4.857674 2.554043 23 O 5.183305 4.549076 5.476937 5.235570 3.721320 24 H 5.068004 4.021127 4.552540 4.027794 2.553918 21 22 23 24 21 N 0.000000 22 O 1.216158 0.000000 23 O 1.216470 2.181699 0.000000 24 H 2.102468 2.528099 3.049273 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.491578 -0.189345 -0.423032 2 6 0 -2.731324 0.590680 -0.212847 3 6 0 -2.680692 1.937395 0.026891 4 6 0 -1.424650 2.554593 0.189298 5 6 0 -0.197160 1.852252 0.066427 6 6 0 -0.200386 0.512493 -0.200710 7 6 0 1.054017 -0.275637 -0.465140 8 8 0 1.023592 -1.311771 -1.099834 9 8 0 2.123655 0.312341 0.046199 10 6 0 3.409615 -0.353781 -0.177276 11 6 0 4.471493 0.467638 0.520221 12 1 0 5.445909 -0.007407 0.367779 13 1 0 4.515436 1.482059 0.112447 14 1 0 4.280784 0.525403 1.596041 15 1 0 3.331760 -1.368022 0.222489 16 1 0 3.567417 -0.415370 -1.257258 17 1 0 0.738947 2.385783 0.178640 18 1 0 -1.388858 3.612792 0.431463 19 1 0 -3.589339 2.515912 0.142837 20 1 0 -3.671232 0.051096 -0.269903 21 7 0 -1.619736 -1.540996 0.354097 22 8 0 -2.569040 -2.232241 0.037800 23 8 0 -0.784954 -1.775166 1.207387 24 1 0 -1.494704 -0.518310 -1.478620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0972566 0.4829572 0.3649572 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4890012091 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000957 -0.000214 -0.000191 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11796867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1525 247. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-14 for 1335 1322. Error on total polarization charges = 0.00552 SCF Done: E(RB3LYP) = -704.299343411 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 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 0.000682296 0.000026148 0.000603437 2 6 -0.000506053 -0.000067273 -0.000555292 3 6 0.000395040 0.000060256 0.000006946 4 6 -0.000111941 -0.000059397 0.000499161 5 6 -0.000033737 0.000074393 -0.000565639 6 6 -0.000495243 -0.000122347 -0.000265843 7 6 0.000245095 -0.000319386 0.000682592 8 8 -0.000238800 0.000295143 -0.000266816 9 8 0.000156057 -0.000069567 -0.000215026 10 6 -0.000186814 0.000196200 0.000103502 11 6 0.000102470 -0.000001797 -0.000101213 12 1 0.000017674 -0.000018129 0.000008720 13 1 -0.000005579 -0.000009033 0.000027797 14 1 -0.000006488 -0.000004607 0.000021849 15 1 0.000053780 -0.000044815 0.000033953 16 1 0.000033780 -0.000060112 0.000019047 17 1 0.000016470 0.000003128 0.000116856 18 1 -0.000008187 0.000023746 -0.000044883 19 1 -0.000006849 -0.000026799 -0.000012563 20 1 0.000077501 -0.000038315 0.000063697 21 7 -0.000012435 0.000187035 -0.000796105 22 8 -0.000157224 0.000038973 0.000419717 23 8 0.000111229 -0.000048832 0.000209305 24 1 -0.000122044 -0.000014613 0.000006800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796105 RMS 0.000249800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415761 RMS 0.000121138 Search for a local minimum. Step number 9 out of a maximum of 126 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= -3.20D-05 DEPred=-2.75D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 9.9685D-01 1.8259D-01 Trust test= 1.16D+00 RLast= 6.09D-02 DXMaxT set to 5.93D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00262 0.00374 0.00605 0.00681 0.00988 Eigenvalues --- 0.01646 0.01776 0.01885 0.02020 0.02087 Eigenvalues --- 0.02199 0.02236 0.02729 0.03291 0.04720 Eigenvalues --- 0.05358 0.05569 0.05650 0.05925 0.06337 Eigenvalues --- 0.06955 0.08344 0.11054 0.12486 0.13541 Eigenvalues --- 0.15834 0.15980 0.15999 0.16000 0.16010 Eigenvalues --- 0.16021 0.16110 0.19029 0.20658 0.21915 Eigenvalues --- 0.21967 0.22952 0.24396 0.24756 0.25103 Eigenvalues --- 0.25402 0.26464 0.28681 0.31289 0.32451 Eigenvalues --- 0.33690 0.34112 0.34293 0.34340 0.34357 Eigenvalues --- 0.34424 0.34458 0.35037 0.35170 0.35375 Eigenvalues --- 0.35422 0.35464 0.38423 0.42000 0.42521 Eigenvalues --- 0.47722 0.51958 0.62857 0.97276 0.99484 Eigenvalues --- 1.03929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.39627722D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58395 -0.47931 -0.09296 -0.01168 Iteration 1 RMS(Cart)= 0.00700530 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79628 -0.00034 -0.00185 0.00036 -0.00149 2.79478 R2 2.80876 -0.00021 -0.00100 0.00019 -0.00080 2.80796 R3 2.95627 -0.00003 0.00068 -0.00225 -0.00157 2.95469 R4 2.08940 0.00004 0.00068 -0.00007 0.00061 2.09001 R5 2.58670 0.00026 0.00006 0.00030 0.00035 2.58705 R6 2.05088 -0.00003 -0.00043 0.00021 -0.00022 2.05066 R7 2.66240 -0.00024 -0.00056 -0.00001 -0.00058 2.66183 R8 2.04734 -0.00001 -0.00038 0.00022 -0.00016 2.04718 R9 2.68255 0.00029 -0.00052 0.00080 0.00028 2.68283 R10 2.05252 -0.00003 -0.00039 0.00018 -0.00021 2.05231 R11 2.58162 -0.00004 -0.00028 0.00021 -0.00007 2.58155 R12 2.04714 -0.00004 -0.00015 -0.00000 -0.00015 2.04699 R13 2.84377 -0.00032 0.00090 -0.00114 -0.00024 2.84353 R14 2.29688 0.00040 0.00047 -0.00005 0.00042 2.29730 R15 2.50081 0.00019 -0.00112 0.00083 -0.00029 2.50052 R16 2.76918 -0.00011 0.00164 -0.00112 0.00052 2.76969 R17 2.85893 0.00012 -0.00090 0.00075 -0.00015 2.85879 R18 2.06539 -0.00002 -0.00031 0.00017 -0.00013 2.06526 R19 2.06582 -0.00007 -0.00039 0.00008 -0.00032 2.06551 R20 2.06870 -0.00001 0.00025 -0.00019 0.00005 2.06876 R21 2.06773 0.00000 -0.00005 0.00004 -0.00001 2.06772 R22 2.06758 0.00001 -0.00004 0.00005 0.00000 2.06759 R23 2.29821 0.00029 -0.00058 0.00070 0.00012 2.29833 R24 2.29880 -0.00005 -0.00061 0.00046 -0.00015 2.29864 A1 2.04616 0.00016 0.00125 -0.00008 0.00114 2.04730 A2 1.89258 -0.00012 0.00211 -0.00082 0.00128 1.89386 A3 1.86511 -0.00004 -0.00197 -0.00029 -0.00226 1.86284 A4 1.98760 -0.00001 0.00186 -0.00039 0.00145 1.98906 A5 1.86058 0.00004 -0.00302 0.00132 -0.00170 1.85889 A6 1.78950 -0.00005 -0.00100 0.00042 -0.00057 1.78893 A7 2.10891 -0.00003 -0.00109 0.00023 -0.00086 2.10804 A8 2.04434 0.00011 0.00128 -0.00009 0.00119 2.04553 A9 2.12986 -0.00008 -0.00021 -0.00015 -0.00035 2.12951 A10 2.07621 -0.00001 0.00017 -0.00010 0.00006 2.07627 A11 2.10956 -0.00000 0.00026 -0.00028 -0.00001 2.10955 A12 2.09607 0.00001 -0.00047 0.00041 -0.00006 2.09601 A13 2.14620 -0.00007 -0.00013 0.00002 -0.00012 2.14608 A14 2.07360 0.00007 -0.00062 0.00061 -0.00001 2.07359 A15 2.06331 -0.00000 0.00075 -0.00062 0.00013 2.06344 A16 2.09451 0.00000 0.00022 -0.00006 0.00016 2.09466 A17 2.08814 -0.00011 0.00061 -0.00093 -0.00031 2.08783 A18 2.10052 0.00011 -0.00084 0.00099 0.00016 2.10067 A19 2.08792 -0.00006 -0.00104 0.00003 -0.00102 2.08690 A20 2.03817 0.00042 0.00212 0.00021 0.00232 2.04050 A21 2.14838 -0.00036 -0.00151 -0.00029 -0.00181 2.14658 A22 2.11454 0.00017 0.00148 -0.00040 0.00107 2.11561 A23 1.95321 -0.00011 -0.00057 0.00020 -0.00038 1.95282 A24 2.21524 -0.00007 -0.00074 0.00007 -0.00068 2.21455 A25 2.03578 0.00010 -0.00009 0.00018 0.00009 2.03587 A26 1.87426 -0.00006 -0.00082 0.00010 -0.00072 1.87354 A27 1.87920 0.00000 -0.00090 0.00033 -0.00057 1.87863 A28 1.87858 0.00004 -0.00064 0.00078 0.00014 1.87872 A29 1.96623 -0.00001 0.00040 -0.00045 -0.00006 1.96617 A30 1.96572 -0.00000 0.00049 -0.00027 0.00022 1.96594 A31 1.89584 0.00003 0.00131 -0.00038 0.00093 1.89676 A32 1.90176 0.00005 -0.00004 0.00028 0.00024 1.90200 A33 1.93878 -0.00003 -0.00024 -0.00006 -0.00030 1.93848 A34 1.93869 -0.00002 0.00005 -0.00019 -0.00015 1.93854 A35 1.89090 0.00001 0.00004 0.00013 0.00017 1.89107 A36 1.89124 -0.00001 0.00003 0.00004 0.00008 1.89131 A37 1.90127 0.00000 0.00017 -0.00020 -0.00003 1.90124 A38 2.01069 -0.00026 0.00077 -0.00098 -0.00022 2.01047 A39 2.04717 0.00002 0.00125 -0.00062 0.00063 2.04780 A40 2.22519 0.00023 -0.00206 0.00159 -0.00047 2.22471 D1 0.12560 0.00007 0.00765 -0.00081 0.00684 0.13244 D2 -3.02890 0.00006 0.00569 -0.00077 0.00493 -3.02398 D3 2.40604 0.00008 0.01339 -0.00223 0.01117 2.41721 D4 -0.74846 0.00007 0.01143 -0.00218 0.00925 -0.73921 D5 -1.95940 -0.00005 0.01228 -0.00224 0.01003 -1.94937 D6 1.16928 -0.00006 0.01032 -0.00220 0.00812 1.17740 D7 -0.09984 -0.00007 -0.00595 -0.00043 -0.00639 -0.10622 D8 -3.10437 -0.00003 -0.00236 -0.00003 -0.00239 -3.10676 D9 -2.33543 -0.00004 -0.01209 0.00125 -0.01085 -2.34629 D10 0.94322 0.00001 -0.00850 0.00165 -0.00686 0.93637 D11 1.98756 0.00001 -0.01002 0.00015 -0.00988 1.97769 D12 -1.01696 0.00005 -0.00643 0.00054 -0.00588 -1.02284 D13 1.01608 -0.00026 -0.00827 -0.00114 -0.00941 1.00668 D14 -2.10846 0.00009 -0.00546 -0.00070 -0.00616 -2.11463 D15 -2.95508 -0.00016 -0.00308 -0.00232 -0.00540 -2.96048 D16 0.20356 0.00019 -0.00027 -0.00189 -0.00216 0.20140 D17 -0.95245 -0.00015 -0.00641 -0.00069 -0.00710 -0.95955 D18 2.20619 0.00020 -0.00360 -0.00026 -0.00385 2.20234 D19 -0.09726 -0.00002 -0.00378 0.00100 -0.00277 -0.10004 D20 3.10002 -0.00002 -0.00293 0.00044 -0.00248 3.09753 D21 3.05788 -0.00001 -0.00173 0.00095 -0.00077 3.05711 D22 -0.02802 -0.00001 -0.00088 0.00039 -0.00049 -0.02851 D23 0.04237 -0.00003 -0.00192 0.00002 -0.00189 0.04049 D24 -3.08578 -0.00002 -0.00104 -0.00066 -0.00171 -3.08749 D25 3.12872 -0.00003 -0.00274 0.00056 -0.00217 3.12655 D26 0.00056 -0.00002 -0.00187 -0.00013 -0.00199 -0.00143 D27 -0.01810 0.00002 0.00359 -0.00130 0.00229 -0.01581 D28 3.11597 0.00002 0.00220 -0.00047 0.00172 3.11769 D29 3.11013 0.00002 0.00271 -0.00061 0.00211 3.11223 D30 -0.03899 0.00002 0.00132 0.00022 0.00154 -0.03745 D31 0.04887 0.00002 0.00055 0.00144 0.00198 0.05085 D32 3.04435 0.00004 -0.00300 0.00106 -0.00193 3.04242 D33 -3.08514 0.00002 0.00195 0.00062 0.00255 -3.08259 D34 -0.08967 0.00004 -0.00160 0.00024 -0.00135 -0.09102 D35 0.27412 0.00012 0.00314 0.00722 0.01035 0.28447 D36 -2.88724 -0.00003 0.00913 0.00107 0.01020 -2.87704 D37 -2.72522 0.00014 0.00681 0.00760 0.01441 -2.71081 D38 0.39660 -0.00001 0.01281 0.00145 0.01426 0.41086 D39 -3.11851 0.00006 -0.00227 0.00212 -0.00014 -3.11865 D40 0.00192 -0.00010 0.00420 -0.00447 -0.00027 0.00165 D41 -3.11533 -0.00004 -0.00630 -0.00301 -0.00931 -3.12464 D42 -0.99369 -0.00008 -0.00680 -0.00331 -0.01011 -1.00380 D43 1.04718 -0.00002 -0.00606 -0.00318 -0.00925 1.03793 D44 -3.13981 -0.00003 -0.00011 -0.00076 -0.00087 -3.14069 D45 -1.05800 -0.00001 -0.00023 -0.00045 -0.00069 -1.05869 D46 1.06119 -0.00004 -0.00016 -0.00088 -0.00103 1.06016 D47 1.07717 0.00002 0.00129 -0.00097 0.00033 1.07750 D48 -3.12420 0.00004 0.00117 -0.00066 0.00051 -3.12369 D49 -1.00501 0.00001 0.00125 -0.00108 0.00017 -1.00484 D50 -1.07468 -0.00001 -0.00114 0.00010 -0.00103 -1.07571 D51 1.00714 0.00001 -0.00126 0.00041 -0.00085 1.00629 D52 3.12633 -0.00002 -0.00118 -0.00001 -0.00119 3.12514 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.030496 0.001800 NO RMS Displacement 0.007001 0.001200 NO Predicted change in Energy=-6.940766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011379 -0.109687 0.019047 2 6 0 0.020595 -0.184835 1.495726 3 6 0 1.195867 -0.027575 2.179974 4 6 0 2.397722 0.085957 1.454199 5 6 0 2.445512 0.092918 0.035325 6 6 0 1.293307 -0.032214 -0.687855 7 6 0 1.249466 0.090534 -2.186930 8 8 0 0.229451 0.415671 -2.762889 9 8 0 2.424298 -0.168939 -2.737697 10 6 0 2.507054 -0.050490 -4.196215 11 6 0 3.919571 -0.412904 -4.598743 12 1 0 4.011532 -0.332172 -5.686622 13 1 0 4.645487 0.265480 -4.140381 14 1 0 4.160323 -1.439762 -4.307710 15 1 0 1.761042 -0.723674 -4.625979 16 1 0 2.244769 0.977145 -4.460535 17 1 0 3.398195 0.205393 -0.467781 18 1 0 3.333748 0.159405 2.000028 19 1 0 1.214656 -0.041891 3.263035 20 1 0 -0.922920 -0.354189 2.004327 21 7 0 -0.957151 -1.234483 -0.514860 22 8 0 -2.097523 -1.195036 -0.093913 23 8 0 -0.477112 -2.053374 -1.275508 24 1 0 -0.564872 0.811853 -0.240986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478936 0.000000 3 C 2.476649 1.369010 0.000000 4 C 2.810997 2.392861 1.408579 0.000000 5 C 2.465284 2.844317 2.485085 1.419695 0.000000 6 C 1.485907 2.532019 2.869488 2.412901 1.366098 7 C 2.548755 3.892032 4.368830 3.817897 2.523678 8 O 2.841332 4.305814 5.055919 4.753308 3.584006 9 O 3.679085 4.868255 5.070750 4.199722 2.785439 10 C 4.910645 6.212786 6.509648 5.653118 4.234416 11 C 6.071926 7.238548 7.315602 6.261229 4.889099 12 H 6.984838 8.217993 8.360866 7.332839 5.947588 13 H 6.255237 7.304664 7.206431 6.031915 4.722943 14 H 6.155731 7.238236 7.271335 6.215639 4.914431 15 H 5.009463 6.387079 6.864763 6.166800 4.781535 16 H 5.132062 6.463296 6.797500 5.983450 4.586383 17 H 3.458535 3.926298 3.451830 2.170073 1.083222 18 H 3.896995 3.368947 2.153574 1.086034 2.157183 19 H 3.468604 2.137661 1.083319 2.165151 3.457064 20 H 2.198187 1.085162 2.150997 3.394560 3.927240 21 N 1.563556 2.469859 3.654345 4.108032 3.693618 22 O 2.354303 2.834410 4.168926 4.923903 4.723843 23 O 2.381323 3.379185 4.340861 4.504743 3.855721 24 H 1.105987 2.086223 3.109001 3.489633 3.107351 6 7 8 9 10 6 C 0.000000 7 C 1.504731 0.000000 8 O 2.374480 1.215678 0.000000 9 O 2.345140 1.323216 2.271510 0.000000 10 C 3.712425 2.374582 2.731154 1.465658 0.000000 11 C 4.726227 3.633146 4.204031 2.399761 1.512804 12 H 5.697928 4.478340 4.838555 3.352926 2.136378 13 H 4.821376 3.921675 4.628328 2.662691 2.162372 14 H 4.827454 3.913132 4.613118 2.663403 2.162361 15 H 4.025631 2.621755 2.667392 2.076836 1.092890 16 H 4.019601 2.635523 2.694209 2.076995 1.093019 17 H 2.129657 2.754215 3.918249 2.498222 3.841982 18 H 3.380064 4.677563 5.691020 4.835384 6.254670 19 H 3.951685 5.451685 6.123051 6.122757 7.570388 20 H 3.501882 4.741696 4.964574 5.807321 7.092508 21 N 2.557331 3.069307 3.030621 4.184565 5.191813 22 O 3.633545 4.151595 3.890067 5.337540 6.272239 23 O 2.750419 2.899673 2.967780 3.755965 4.631125 24 H 2.089252 2.756597 2.673557 4.016299 5.081752 11 12 13 14 15 11 C 0.000000 12 H 1.094740 0.000000 13 H 1.094191 1.774809 0.000000 14 H 1.094120 1.774907 1.780795 0.000000 15 H 2.180955 2.518520 3.087759 2.524010 0.000000 16 H 2.180894 2.517747 2.524364 3.087740 1.775992 17 H 4.209390 5.282183 3.879090 4.246460 4.564432 18 H 6.649398 7.732116 6.279851 6.559582 6.867110 19 H 8.322365 9.380999 8.165516 8.243007 7.937248 20 H 8.188632 9.137833 8.315563 8.176774 7.162480 21 N 6.413696 7.228353 6.839872 6.373099 4.954876 22 O 7.557158 8.327273 7.998450 7.548285 5.970789 23 O 5.750291 6.524445 6.310753 5.574637 4.243005 24 H 6.371837 7.204666 6.530824 6.628385 5.195756 16 17 18 19 20 16 H 0.000000 17 H 4.227064 0.000000 18 H 6.602533 2.469079 0.000000 19 H 7.858314 4.329894 2.475128 0.000000 20 H 7.321280 5.009639 4.287543 2.500222 0.000000 21 N 5.541835 4.587428 5.165211 4.517910 2.668781 22 O 6.530027 5.683651 5.976437 4.854830 2.547415 23 O 5.170790 4.557681 5.490736 5.244665 3.720657 24 H 5.072080 4.015611 4.543905 4.021661 2.555246 21 22 23 24 21 N 0.000000 22 O 1.216224 0.000000 23 O 1.216390 2.181431 0.000000 24 H 2.101518 2.529476 3.047534 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.493064 -0.188446 -0.418097 2 6 0 -2.731833 0.590010 -0.201975 3 6 0 -2.680471 1.937989 0.031484 4 6 0 -1.424160 2.556277 0.184770 5 6 0 -0.197009 1.853193 0.061046 6 6 0 -0.201005 0.512360 -0.200441 7 6 0 1.053775 -0.274058 -0.467439 8 8 0 1.026113 -1.305401 -1.110433 9 8 0 2.121729 0.309809 0.051671 10 6 0 3.408636 -0.354722 -0.172883 11 6 0 4.469269 0.469213 0.523368 12 1 0 5.444564 -0.004255 0.371436 13 1 0 4.511118 1.483191 0.114279 14 1 0 4.278466 0.528013 1.599116 15 1 0 3.332335 -1.368425 0.228355 16 1 0 3.565517 -0.416628 -1.252812 17 1 0 0.739266 2.387417 0.167647 18 1 0 -1.387590 3.615814 0.420383 19 1 0 -3.588663 2.516611 0.149655 20 1 0 -3.671876 0.050121 -0.251103 21 7 0 -1.617907 -1.543798 0.351412 22 8 0 -2.573045 -2.229542 0.040497 23 8 0 -0.777529 -1.785379 1.196993 24 1 0 -1.500767 -0.512056 -1.475653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0965988 0.4831739 0.3649303 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.5018097240 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000641 -0.000102 -0.000100 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1970 1955. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1972. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-13 for 1338 1322. Error on total polarization charges = 0.00552 SCF Done: E(RB3LYP) = -704.299351776 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0093 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 0.000247094 0.000047570 0.000100871 2 6 -0.000186839 0.000007591 -0.000152472 3 6 0.000229336 0.000000342 0.000020849 4 6 -0.000055184 -0.000011102 0.000245858 5 6 0.000075893 0.000074477 -0.000255624 6 6 -0.000316850 0.000014638 -0.000279965 7 6 -0.000216543 -0.000249334 0.000232639 8 8 -0.000028387 0.000185334 0.000134624 9 8 0.000295564 -0.000065582 -0.000233659 10 6 -0.000100504 0.000121115 0.000317666 11 6 0.000132921 -0.000011697 -0.000139164 12 1 0.000017353 -0.000016503 0.000030041 13 1 0.000010993 -0.000011605 0.000009500 14 1 0.000002530 -0.000005615 0.000007130 15 1 -0.000012254 -0.000014344 -0.000019021 16 1 -0.000016907 -0.000018908 -0.000030566 17 1 0.000056346 -0.000018534 0.000076316 18 1 0.000067525 -0.000013197 -0.000028355 19 1 -0.000023954 -0.000039545 0.000050076 20 1 -0.000017203 -0.000005663 0.000019684 21 7 0.000011923 -0.000130029 -0.000354830 22 8 -0.000313317 0.000158724 0.000288044 23 8 0.000204281 -0.000019386 -0.000051214 24 1 -0.000063818 0.000021254 0.000011570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354830 RMS 0.000142042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393485 RMS 0.000087602 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -8.37D-06 DEPred=-6.94D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 9.9685D-01 1.3475D-01 Trust test= 1.21D+00 RLast= 4.49D-02 DXMaxT set to 5.93D-01 ITU= 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00223 0.00379 0.00604 0.00649 0.00980 Eigenvalues --- 0.01646 0.01776 0.01886 0.02013 0.02081 Eigenvalues --- 0.02195 0.02243 0.02725 0.03252 0.04585 Eigenvalues --- 0.05360 0.05575 0.05644 0.05924 0.06540 Eigenvalues --- 0.06946 0.07974 0.11087 0.12550 0.13539 Eigenvalues --- 0.15582 0.15982 0.15999 0.16001 0.16011 Eigenvalues --- 0.16036 0.16252 0.19054 0.21000 0.21939 Eigenvalues --- 0.21966 0.22952 0.24058 0.24826 0.25110 Eigenvalues --- 0.25705 0.26215 0.28810 0.31299 0.33098 Eigenvalues --- 0.33801 0.34139 0.34296 0.34340 0.34357 Eigenvalues --- 0.34416 0.34484 0.34933 0.35155 0.35330 Eigenvalues --- 0.35417 0.35464 0.38592 0.41659 0.42642 Eigenvalues --- 0.47552 0.52190 0.63349 0.96878 1.01260 Eigenvalues --- 1.04002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.35889976D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89849 -0.81216 -0.20484 0.06498 0.05353 Iteration 1 RMS(Cart)= 0.00517604 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79478 -0.00002 -0.00130 0.00061 -0.00070 2.79409 R2 2.80796 -0.00008 -0.00087 0.00026 -0.00062 2.80734 R3 2.95469 0.00010 -0.00021 0.00093 0.00072 2.95541 R4 2.09001 0.00004 0.00035 0.00003 0.00039 2.09040 R5 2.58705 0.00022 0.00057 -0.00007 0.00050 2.58755 R6 2.05066 0.00002 -0.00021 0.00017 -0.00005 2.05061 R7 2.66183 -0.00004 -0.00061 0.00029 -0.00032 2.66151 R8 2.04718 0.00005 -0.00011 0.00016 0.00005 2.04723 R9 2.68283 0.00017 0.00070 -0.00033 0.00038 2.68321 R10 2.05231 0.00004 -0.00016 0.00018 0.00001 2.05232 R11 2.58155 0.00013 -0.00012 0.00035 0.00023 2.58178 R12 2.04699 0.00001 -0.00016 0.00013 -0.00003 2.04696 R13 2.84353 -0.00032 -0.00089 -0.00000 -0.00089 2.84264 R14 2.29730 0.00001 0.00052 -0.00039 0.00013 2.29743 R15 2.50052 0.00033 0.00011 0.00022 0.00032 2.50084 R16 2.76969 -0.00017 -0.00002 -0.00018 -0.00020 2.76949 R17 2.85879 0.00019 0.00023 0.00020 0.00043 2.85922 R18 2.06526 0.00003 -0.00011 0.00016 0.00005 2.06531 R19 2.06551 -0.00001 -0.00030 0.00014 -0.00016 2.06535 R20 2.06876 -0.00003 0.00001 -0.00007 -0.00006 2.06870 R21 2.06772 0.00001 0.00000 0.00001 0.00001 2.06773 R22 2.06759 0.00001 0.00002 0.00000 0.00002 2.06761 R23 2.29833 0.00039 0.00022 0.00011 0.00034 2.29867 R24 2.29864 0.00013 -0.00010 0.00006 -0.00004 2.29860 A1 2.04730 0.00001 0.00095 -0.00045 0.00052 2.04782 A2 1.89386 0.00002 0.00044 0.00043 0.00089 1.89475 A3 1.86284 -0.00002 -0.00110 -0.00005 -0.00114 1.86170 A4 1.98906 -0.00002 0.00042 0.00027 0.00070 1.98976 A5 1.85889 0.00004 -0.00014 -0.00044 -0.00058 1.85831 A6 1.78893 -0.00003 -0.00107 0.00028 -0.00080 1.78814 A7 2.10804 0.00002 -0.00065 0.00031 -0.00034 2.10770 A8 2.04553 0.00000 0.00110 -0.00055 0.00055 2.04608 A9 2.12951 -0.00002 -0.00047 0.00025 -0.00021 2.12930 A10 2.07627 -0.00001 0.00004 -0.00001 0.00003 2.07629 A11 2.10955 -0.00003 0.00000 -0.00022 -0.00022 2.10933 A12 2.09601 0.00003 -0.00004 0.00024 0.00019 2.09620 A13 2.14608 -0.00004 -0.00018 0.00002 -0.00015 2.14593 A14 2.07359 0.00008 0.00021 0.00019 0.00040 2.07399 A15 2.06344 -0.00004 -0.00004 -0.00022 -0.00026 2.06318 A16 2.09466 -0.00001 0.00005 0.00003 0.00008 2.09474 A17 2.08783 -0.00009 -0.00068 0.00007 -0.00061 2.08722 A18 2.10067 0.00010 0.00062 -0.00009 0.00053 2.10120 A19 2.08690 0.00002 -0.00070 0.00025 -0.00045 2.08645 A20 2.04050 0.00010 0.00213 -0.00073 0.00141 2.04190 A21 2.14658 -0.00013 -0.00170 0.00046 -0.00123 2.14534 A22 2.11561 -0.00012 0.00097 -0.00103 -0.00006 2.11555 A23 1.95282 -0.00008 -0.00043 0.00004 -0.00038 1.95244 A24 2.21455 0.00020 -0.00059 0.00099 0.00041 2.21496 A25 2.03587 0.00007 0.00038 -0.00021 0.00018 2.03605 A26 1.87354 0.00002 -0.00057 0.00041 -0.00016 1.87338 A27 1.87863 -0.00002 -0.00044 0.00005 -0.00039 1.87824 A28 1.87872 0.00002 0.00028 0.00022 0.00049 1.87921 A29 1.96617 -0.00001 -0.00023 0.00000 -0.00022 1.96595 A30 1.96594 -0.00001 0.00013 -0.00000 0.00013 1.96607 A31 1.89676 -0.00001 0.00080 -0.00064 0.00016 1.89692 A32 1.90200 0.00004 0.00044 -0.00012 0.00033 1.90232 A33 1.93848 -0.00000 -0.00030 0.00013 -0.00017 1.93832 A34 1.93854 -0.00000 -0.00023 0.00013 -0.00010 1.93844 A35 1.89107 -0.00001 0.00020 -0.00011 0.00010 1.89117 A36 1.89131 -0.00001 0.00006 -0.00007 -0.00000 1.89131 A37 1.90124 -0.00001 -0.00016 0.00002 -0.00014 1.90110 A38 2.01047 -0.00018 -0.00034 -0.00023 -0.00058 2.00989 A39 2.04780 -0.00011 0.00052 -0.00050 0.00002 2.04782 A40 2.22471 0.00029 -0.00026 0.00080 0.00053 2.22524 D1 0.13244 0.00001 0.00469 -0.00142 0.00327 0.13571 D2 -3.02398 0.00002 0.00372 -0.00113 0.00260 -3.02138 D3 2.41721 0.00000 0.00662 -0.00102 0.00561 2.42281 D4 -0.73921 0.00001 0.00566 -0.00072 0.00494 -0.73428 D5 -1.94937 -0.00003 0.00508 -0.00052 0.00456 -1.94481 D6 1.17740 -0.00002 0.00411 -0.00023 0.00389 1.18128 D7 -0.10622 -0.00002 -0.00472 0.00094 -0.00378 -0.11001 D8 -3.10676 -0.00001 -0.00270 0.00112 -0.00158 -3.10834 D9 -2.34629 -0.00004 -0.00679 0.00047 -0.00632 -2.35261 D10 0.93637 -0.00002 -0.00477 0.00064 -0.00412 0.93225 D11 1.97769 -0.00001 -0.00562 0.00026 -0.00537 1.97232 D12 -1.02284 0.00000 -0.00359 0.00043 -0.00317 -1.02601 D13 1.00668 -0.00006 -0.00844 0.00126 -0.00717 0.99950 D14 -2.11463 0.00002 -0.00417 -0.00174 -0.00590 -2.12053 D15 -2.96048 -0.00005 -0.00627 0.00126 -0.00503 -2.96551 D16 0.20140 0.00003 -0.00201 -0.00174 -0.00376 0.19765 D17 -0.95955 -0.00003 -0.00689 0.00102 -0.00587 -0.96541 D18 2.20234 0.00004 -0.00262 -0.00198 -0.00460 2.19774 D19 -0.10004 0.00001 -0.00149 0.00098 -0.00051 -0.10055 D20 3.09753 0.00001 -0.00140 0.00082 -0.00057 3.09696 D21 3.05711 -0.00000 -0.00050 0.00068 0.00019 3.05730 D22 -0.02851 -0.00000 -0.00040 0.00052 0.00012 -0.02838 D23 0.04049 -0.00002 -0.00178 -0.00009 -0.00187 0.03862 D24 -3.08749 -0.00000 -0.00144 0.00045 -0.00099 -3.08848 D25 3.12655 -0.00002 -0.00187 0.00005 -0.00182 3.12473 D26 -0.00143 -0.00001 -0.00153 0.00059 -0.00094 -0.00237 D27 -0.01581 0.00000 0.00170 -0.00038 0.00132 -0.01450 D28 3.11769 0.00002 0.00153 0.00024 0.00176 3.11945 D29 3.11223 -0.00001 0.00137 -0.00092 0.00045 3.11268 D30 -0.03745 0.00001 0.00119 -0.00030 0.00089 -0.03656 D31 0.05085 0.00002 0.00162 -0.00005 0.00157 0.05242 D32 3.04242 0.00002 -0.00020 -0.00034 -0.00054 3.04187 D33 -3.08259 0.00000 0.00180 -0.00068 0.00113 -3.08146 D34 -0.09102 0.00001 -0.00002 -0.00097 -0.00099 -0.09201 D35 0.28447 0.00011 0.00930 0.00094 0.01025 0.29472 D36 -2.87704 -0.00005 0.00799 0.00073 0.00872 -2.86831 D37 -2.71081 0.00011 0.01130 0.00115 0.01245 -2.69836 D38 0.41086 -0.00005 0.00999 0.00094 0.01093 0.42179 D39 -3.11865 0.00008 0.00008 0.00051 0.00059 -3.11806 D40 0.00165 -0.00010 -0.00130 0.00025 -0.00104 0.00060 D41 -3.12464 -0.00003 -0.00834 -0.00139 -0.00973 -3.13437 D42 -1.00380 -0.00004 -0.00918 -0.00113 -0.01031 -1.01411 D43 1.03793 -0.00004 -0.00833 -0.00174 -0.01007 1.02787 D44 -3.14069 -0.00002 -0.00094 -0.00039 -0.00134 3.14116 D45 -1.05869 -0.00001 -0.00059 -0.00052 -0.00111 -1.05980 D46 1.06016 -0.00003 -0.00116 -0.00031 -0.00147 1.05869 D47 1.07750 -0.00001 0.00009 -0.00071 -0.00062 1.07688 D48 -3.12369 0.00000 0.00044 -0.00084 -0.00039 -3.12408 D49 -1.00484 -0.00001 -0.00012 -0.00063 -0.00076 -1.00560 D50 -1.07571 0.00001 -0.00090 0.00014 -0.00076 -1.07647 D51 1.00629 0.00003 -0.00055 0.00001 -0.00053 1.00576 D52 3.12514 0.00001 -0.00111 0.00022 -0.00090 3.12424 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.024114 0.001800 NO RMS Displacement 0.005176 0.001200 NO Predicted change in Energy=-2.644587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011048 -0.110852 0.019709 2 6 0 0.021821 -0.189774 1.495802 3 6 0 1.197249 -0.029898 2.179701 4 6 0 2.398070 0.089339 1.453454 5 6 0 2.444884 0.097291 0.034354 6 6 0 1.292536 -0.030992 -0.688277 7 6 0 1.249145 0.093465 -2.186752 8 8 0 0.231785 0.428432 -2.761917 9 8 0 2.422135 -0.174530 -2.737775 10 6 0 2.506292 -0.054810 -4.196001 11 6 0 3.920171 -0.414479 -4.597064 12 1 0 4.013331 -0.334213 -5.684846 13 1 0 4.644091 0.265639 -4.138100 14 1 0 4.162778 -1.440647 -4.305101 15 1 0 1.762234 -0.729572 -4.626743 16 1 0 2.242218 0.972269 -4.460345 17 1 0 3.397212 0.212640 -0.468740 18 1 0 3.334347 0.165807 1.998452 19 1 0 1.216608 -0.046458 3.262747 20 1 0 -0.920644 -0.363299 2.004889 21 7 0 -0.959321 -1.232349 -0.517800 22 8 0 -2.097468 -1.196111 -0.090084 23 8 0 -0.482609 -2.046009 -1.286078 24 1 0 -0.564179 0.812240 -0.236430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478567 0.000000 3 C 2.476308 1.369274 0.000000 4 C 2.810614 2.392961 1.408412 0.000000 5 C 2.464779 2.844200 2.485012 1.419894 0.000000 6 C 1.485581 2.531823 2.869560 2.413233 1.366220 7 C 2.549176 3.892011 4.368503 3.817216 2.522522 8 O 2.843806 4.307485 5.055865 4.751539 3.581423 9 O 3.678063 4.866714 5.069796 4.199595 2.785516 10 C 4.910432 6.211878 6.508747 5.652329 4.233533 11 C 6.071347 7.236756 7.313464 6.259344 4.887577 12 H 6.984802 8.216734 8.359069 7.331015 5.946046 13 H 6.252954 7.301618 7.202962 6.028363 4.719557 14 H 6.155741 7.236206 7.268922 6.214177 4.913988 15 H 5.011672 6.387956 6.865598 6.167957 4.782838 16 H 5.130423 6.461903 6.796066 5.981377 4.583555 17 H 3.458246 3.926147 3.451507 2.169865 1.083207 18 H 3.896618 3.369262 2.153680 1.086041 2.157202 19 H 3.468225 2.137791 1.083345 2.165141 3.457145 20 H 2.198189 1.085136 2.151089 3.394529 3.927077 21 N 1.563935 2.470667 3.656938 4.111542 3.696137 22 O 2.354356 2.831808 4.167390 4.923897 4.724546 23 O 2.381655 3.382146 4.347211 4.512544 3.861022 24 H 1.106192 2.085199 3.106367 3.486146 3.104664 6 7 8 9 10 6 C 0.000000 7 C 1.504261 0.000000 8 O 2.374078 1.215746 0.000000 9 O 2.344577 1.323387 2.271955 0.000000 10 C 3.711859 2.374760 2.731940 1.465550 0.000000 11 C 4.725478 3.633455 4.205051 2.399718 1.513033 12 H 5.697401 4.478872 4.839962 3.353004 2.136796 13 H 4.818941 3.919574 4.624805 2.663033 2.162459 14 H 4.827715 3.915374 4.618179 2.662593 2.162497 15 H 4.027425 2.625683 2.675972 2.076474 1.092916 16 H 4.017080 2.632056 2.687426 2.077201 1.092934 17 H 2.130073 2.753172 3.914735 2.499839 3.841580 18 H 3.380271 4.676455 5.688231 4.835267 6.253447 19 H 3.951783 5.451392 6.123069 6.121761 7.569430 20 H 3.501676 4.741990 4.967632 5.805400 7.091550 21 N 2.557964 3.069284 3.035290 4.181090 5.189049 22 O 3.634208 4.154376 3.899135 5.336732 6.273414 23 O 2.751145 2.896123 2.968386 3.747985 4.622342 24 H 2.088683 2.758358 2.675622 4.018521 5.085053 11 12 13 14 15 11 C 0.000000 12 H 1.094711 0.000000 13 H 1.094198 1.774853 0.000000 14 H 1.094130 1.774888 1.780720 0.000000 15 H 2.181022 2.518596 3.087769 2.524221 0.000000 16 H 2.181121 2.518559 2.524314 3.087849 1.776044 17 H 4.208303 5.280758 3.875786 4.247011 4.566170 18 H 6.646860 7.729432 6.275561 6.557573 6.867784 19 H 8.319935 9.378906 8.161959 8.239902 7.937784 20 H 8.186690 9.136574 8.312530 8.174217 7.163138 21 N 6.412391 7.227191 6.837307 6.373612 4.954096 22 O 7.558823 8.329832 7.998235 7.550949 5.974633 23 O 5.745345 6.518657 6.305616 5.573202 4.234663 24 H 6.374117 7.207857 6.530534 6.631267 5.202330 16 17 18 19 20 16 H 0.000000 17 H 4.224211 0.000000 18 H 6.599939 2.468438 0.000000 19 H 7.857215 4.329684 2.475544 0.000000 20 H 7.320293 5.009434 4.287766 2.500088 0.000000 21 N 5.536592 4.590183 5.169328 4.520347 2.668465 22 O 6.529466 5.685022 5.976740 4.852451 2.543110 23 O 5.158552 4.563172 5.499947 5.251414 3.722076 24 H 5.073749 4.013242 4.539943 4.019055 2.555870 21 22 23 24 21 N 0.000000 22 O 1.216401 0.000000 23 O 1.216367 2.181856 0.000000 24 H 2.101345 2.530981 3.045981 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.493938 -0.187932 -0.415368 2 6 0 -2.731952 0.589945 -0.195392 3 6 0 -2.679982 1.938673 0.035137 4 6 0 -1.423387 2.557529 0.182140 5 6 0 -0.196518 1.853784 0.057108 6 6 0 -0.201330 0.512161 -0.200927 7 6 0 1.053238 -0.273181 -0.469435 8 8 0 1.026837 -1.299425 -1.120713 9 8 0 2.119969 0.306855 0.056871 10 6 0 3.407404 -0.356105 -0.168588 11 6 0 4.467868 0.470685 0.525029 12 1 0 5.443647 -0.001942 0.373797 13 1 0 4.508172 1.483728 0.113461 14 1 0 4.277559 0.531994 1.600735 15 1 0 3.332954 -1.369064 0.234942 16 1 0 3.563067 -0.419958 -1.248493 17 1 0 0.739782 2.388571 0.160471 18 1 0 -1.385722 3.617751 0.414512 19 1 0 -3.587990 2.517151 0.155645 20 1 0 -3.672152 0.049971 -0.239801 21 7 0 -1.616634 -1.546020 0.350423 22 8 0 -2.576622 -2.227426 0.044254 23 8 0 -0.770985 -1.792543 1.189263 24 1 0 -1.504891 -0.509108 -1.473851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0959512 0.4833321 0.3649564 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4751446778 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000463 -0.000115 -0.000034 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11749323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1953 1903. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 6.18D-11 for 1334 1320. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.299355081 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0093 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 -0.000076822 0.000005062 -0.000111985 2 6 0.000048433 0.000006472 0.000074064 3 6 0.000017399 -0.000015406 0.000000510 4 6 -0.000000474 -0.000043853 0.000012984 5 6 0.000052076 0.000038359 0.000010482 6 6 -0.000052837 0.000035945 -0.000085344 7 6 -0.000262190 -0.000074058 -0.000033581 8 8 0.000113584 0.000044761 0.000149621 9 8 0.000143440 -0.000042975 -0.000171093 10 6 -0.000007354 0.000047245 0.000251677 11 6 0.000052113 -0.000002917 -0.000068094 12 1 -0.000001149 -0.000004498 0.000018078 13 1 0.000008515 -0.000008075 0.000001577 14 1 -0.000004598 -0.000005379 -0.000001210 15 1 -0.000023344 0.000002654 -0.000041418 16 1 -0.000016218 0.000008950 -0.000036145 17 1 0.000028073 -0.000019352 0.000017353 18 1 0.000043570 -0.000019981 -0.000007341 19 1 -0.000019171 -0.000026664 0.000032552 20 1 -0.000036072 0.000013321 -0.000008750 21 7 0.000070356 -0.000097532 0.000042948 22 8 -0.000132256 0.000097340 0.000036713 23 8 0.000059745 0.000045712 -0.000086822 24 1 -0.000004818 0.000014868 0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262190 RMS 0.000069921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160205 RMS 0.000040402 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.30D-06 DEPred=-2.64D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 9.9685D-01 1.0410D-01 Trust test= 1.25D+00 RLast= 3.47D-02 DXMaxT set to 5.93D-01 ITU= 1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00375 0.00595 0.00623 0.00948 Eigenvalues --- 0.01646 0.01771 0.01887 0.02032 0.02073 Eigenvalues --- 0.02193 0.02239 0.02739 0.03296 0.04778 Eigenvalues --- 0.05350 0.05536 0.05652 0.05923 0.06122 Eigenvalues --- 0.06946 0.08850 0.11098 0.12764 0.13533 Eigenvalues --- 0.15497 0.15982 0.15999 0.16001 0.16012 Eigenvalues --- 0.16050 0.16151 0.19056 0.21015 0.21953 Eigenvalues --- 0.21981 0.22952 0.24430 0.24858 0.25098 Eigenvalues --- 0.25765 0.27434 0.28995 0.31292 0.32891 Eigenvalues --- 0.33729 0.34161 0.34294 0.34340 0.34358 Eigenvalues --- 0.34420 0.34513 0.35013 0.35135 0.35385 Eigenvalues --- 0.35429 0.35464 0.36687 0.41114 0.42725 Eigenvalues --- 0.48066 0.51160 0.60820 0.97185 0.99836 Eigenvalues --- 1.03182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.20753238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67333 -0.72585 -0.06377 0.10035 0.02428 RFO-DIIS coefs: -0.00834 Iteration 1 RMS(Cart)= 0.00202599 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79409 0.00008 -0.00004 0.00019 0.00015 2.79424 R2 2.80734 0.00000 -0.00018 0.00014 -0.00003 2.80731 R3 2.95541 -0.00002 0.00035 -0.00065 -0.00030 2.95511 R4 2.09040 0.00001 0.00012 -0.00002 0.00010 2.09050 R5 2.58755 0.00003 0.00029 -0.00019 0.00010 2.58765 R6 2.05061 0.00002 0.00007 -0.00003 0.00004 2.05065 R7 2.66151 0.00004 -0.00006 0.00005 -0.00000 2.66151 R8 2.04723 0.00003 0.00012 -0.00004 0.00008 2.04730 R9 2.68321 0.00002 0.00028 -0.00017 0.00011 2.68332 R10 2.05232 0.00003 0.00010 -0.00002 0.00007 2.05239 R11 2.58178 0.00009 0.00023 -0.00006 0.00018 2.58196 R12 2.04696 0.00001 0.00002 -0.00000 0.00002 2.04699 R13 2.84264 -0.00007 -0.00069 0.00036 -0.00033 2.84231 R14 2.29743 -0.00015 -0.00005 -0.00010 -0.00015 2.29727 R15 2.50084 0.00016 0.00041 -0.00006 0.00034 2.50118 R16 2.76949 -0.00012 -0.00041 -0.00012 -0.00053 2.76896 R17 2.85922 0.00007 0.00043 -0.00014 0.00029 2.85951 R18 2.06531 0.00004 0.00010 0.00003 0.00013 2.06544 R19 2.06535 0.00001 -0.00001 0.00003 0.00002 2.06536 R20 2.06870 -0.00002 -0.00009 0.00002 -0.00007 2.06864 R21 2.06773 0.00000 0.00002 -0.00000 0.00001 2.06775 R22 2.06761 0.00000 0.00002 -0.00001 0.00001 2.06762 R23 2.29867 0.00013 0.00031 -0.00010 0.00022 2.29888 R24 2.29860 0.00006 0.00009 -0.00003 0.00006 2.29866 A1 2.04782 -0.00002 0.00005 -0.00010 -0.00005 2.04777 A2 1.89475 0.00005 0.00023 0.00025 0.00048 1.89523 A3 1.86170 0.00000 -0.00036 0.00002 -0.00034 1.86136 A4 1.98976 -0.00003 0.00012 -0.00011 0.00001 1.98977 A5 1.85831 0.00002 0.00013 -0.00024 -0.00011 1.85819 A6 1.78814 -0.00001 -0.00027 0.00022 -0.00006 1.78808 A7 2.10770 0.00002 0.00001 0.00006 0.00007 2.10777 A8 2.04608 -0.00003 0.00006 -0.00021 -0.00015 2.04593 A9 2.12930 0.00001 -0.00007 0.00015 0.00008 2.12938 A10 2.07629 -0.00000 -0.00001 -0.00002 -0.00004 2.07626 A11 2.10933 -0.00002 -0.00020 0.00001 -0.00019 2.10914 A12 2.09620 0.00002 0.00022 0.00000 0.00023 2.09643 A13 2.14593 -0.00000 -0.00006 0.00004 -0.00002 2.14590 A14 2.07399 0.00003 0.00037 -0.00009 0.00028 2.07427 A15 2.06318 -0.00003 -0.00031 0.00006 -0.00025 2.06292 A16 2.09474 -0.00000 0.00000 0.00005 0.00005 2.09479 A17 2.08722 -0.00002 -0.00046 0.00016 -0.00030 2.08692 A18 2.10120 0.00003 0.00046 -0.00021 0.00025 2.10145 A19 2.08645 0.00001 -0.00007 0.00000 -0.00006 2.08639 A20 2.04190 -0.00005 0.00038 -0.00024 0.00014 2.04205 A21 2.14534 0.00004 -0.00041 0.00025 -0.00015 2.14519 A22 2.11555 -0.00010 -0.00041 0.00011 -0.00031 2.11525 A23 1.95244 0.00002 -0.00011 0.00017 0.00006 1.95250 A24 2.21496 0.00008 0.00047 -0.00026 0.00021 2.21517 A25 2.03605 0.00001 0.00010 -0.00007 0.00002 2.03607 A26 1.87338 0.00002 0.00008 0.00009 0.00017 1.87356 A27 1.87824 -0.00000 -0.00007 0.00015 0.00007 1.87831 A28 1.87921 0.00001 0.00043 0.00006 0.00049 1.87970 A29 1.96595 -0.00001 -0.00020 -0.00008 -0.00028 1.96567 A30 1.96607 -0.00001 -0.00001 -0.00008 -0.00009 1.96598 A31 1.89692 -0.00001 -0.00020 -0.00011 -0.00031 1.89661 A32 1.90232 0.00000 0.00019 -0.00011 0.00007 1.90240 A33 1.93832 0.00000 -0.00004 0.00001 -0.00003 1.93828 A34 1.93844 0.00000 -0.00006 0.00001 -0.00005 1.93840 A35 1.89117 -0.00000 0.00004 0.00002 0.00006 1.89123 A36 1.89131 -0.00000 -0.00002 0.00003 0.00001 1.89132 A37 1.90110 -0.00000 -0.00011 0.00005 -0.00006 1.90104 A38 2.00989 -0.00003 -0.00051 0.00046 -0.00004 2.00985 A39 2.04782 -0.00007 -0.00028 0.00021 -0.00008 2.04774 A40 2.22524 0.00010 0.00079 -0.00065 0.00014 2.22538 D1 0.13571 -0.00000 0.00058 -0.00026 0.00032 0.13603 D2 -3.02138 -0.00000 0.00049 -0.00038 0.00011 -3.02127 D3 2.42281 -0.00002 0.00104 -0.00027 0.00076 2.42358 D4 -0.73428 -0.00002 0.00095 -0.00040 0.00055 -0.73372 D5 -1.94481 -0.00001 0.00066 0.00009 0.00075 -1.94406 D6 1.18128 -0.00001 0.00057 -0.00003 0.00054 1.18183 D7 -0.11001 -0.00000 -0.00124 0.00040 -0.00084 -0.11084 D8 -3.10834 -0.00001 -0.00055 0.00028 -0.00028 -3.10861 D9 -2.35261 -0.00002 -0.00177 0.00025 -0.00152 -2.35413 D10 0.93225 -0.00002 -0.00108 0.00012 -0.00096 0.93128 D11 1.97232 -0.00000 -0.00158 0.00019 -0.00140 1.97092 D12 -1.02601 -0.00001 -0.00089 0.00006 -0.00083 -1.02684 D13 0.99950 0.00004 -0.00327 0.00046 -0.00281 0.99670 D14 -2.12053 -0.00003 -0.00335 -0.00045 -0.00380 -2.12433 D15 -2.96551 0.00003 -0.00287 0.00045 -0.00242 -2.96793 D16 0.19765 -0.00005 -0.00296 -0.00046 -0.00342 0.19423 D17 -0.96541 0.00003 -0.00283 0.00025 -0.00258 -0.96800 D18 2.19774 -0.00004 -0.00291 -0.00066 -0.00358 2.19416 D19 -0.10055 0.00000 0.00042 -0.00025 0.00017 -0.10038 D20 3.09696 0.00000 0.00019 -0.00010 0.00010 3.09706 D21 3.05730 0.00000 0.00051 -0.00012 0.00039 3.05768 D22 -0.02838 0.00000 0.00028 0.00004 0.00032 -0.02806 D23 0.03862 0.00000 -0.00082 0.00066 -0.00016 0.03845 D24 -3.08848 -0.00000 -0.00039 -0.00003 -0.00042 -3.08890 D25 3.12473 0.00000 -0.00061 0.00050 -0.00011 3.12462 D26 -0.00237 -0.00000 -0.00018 -0.00018 -0.00037 -0.00273 D27 -0.01450 -0.00001 0.00013 -0.00052 -0.00038 -0.01488 D28 3.11945 0.00000 0.00075 -0.00051 0.00024 3.11969 D29 3.11268 -0.00000 -0.00028 0.00016 -0.00012 3.11256 D30 -0.03656 0.00001 0.00033 0.00017 0.00050 -0.03606 D31 0.05242 0.00001 0.00090 -0.00002 0.00087 0.05330 D32 3.04187 0.00001 0.00024 0.00007 0.00030 3.04218 D33 -3.08146 0.00000 0.00028 -0.00004 0.00025 -3.08121 D34 -0.09201 -0.00000 -0.00037 0.00005 -0.00032 -0.09233 D35 0.29472 0.00005 0.00565 -0.00021 0.00544 0.30015 D36 -2.86831 -0.00003 0.00349 0.00032 0.00381 -2.86450 D37 -2.69836 0.00005 0.00633 -0.00032 0.00601 -2.69235 D38 0.42179 -0.00003 0.00417 0.00021 0.00438 0.42617 D39 -3.11806 0.00005 0.00088 0.00043 0.00131 -3.11675 D40 0.00060 -0.00004 -0.00145 0.00101 -0.00044 0.00016 D41 -3.13437 -0.00002 -0.00487 -0.00059 -0.00547 -3.13983 D42 -1.01411 -0.00002 -0.00511 -0.00056 -0.00566 -1.01977 D43 1.02787 -0.00003 -0.00515 -0.00058 -0.00573 1.02214 D44 3.14116 -0.00001 -0.00082 -0.00010 -0.00091 3.14025 D45 -1.05980 -0.00001 -0.00068 -0.00014 -0.00082 -1.06061 D46 1.05869 -0.00001 -0.00088 -0.00007 -0.00095 1.05774 D47 1.07688 -0.00002 -0.00066 -0.00029 -0.00095 1.07592 D48 -3.12408 -0.00001 -0.00052 -0.00033 -0.00085 -3.12494 D49 -1.00560 -0.00002 -0.00073 -0.00026 -0.00099 -1.00658 D50 -1.07647 0.00002 -0.00024 -0.00001 -0.00025 -1.07672 D51 1.00576 0.00002 -0.00010 -0.00006 -0.00016 1.00560 D52 3.12424 0.00002 -0.00031 0.00002 -0.00029 3.12395 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010695 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-5.591772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011043 -0.111095 0.019830 2 6 0 0.022048 -0.190589 1.495969 3 6 0 1.197482 -0.030429 2.179893 4 6 0 2.398155 0.089872 1.453577 5 6 0 2.444792 0.098428 0.034415 6 6 0 1.292448 -0.030754 -0.688237 7 6 0 1.249121 0.093901 -2.186524 8 8 0 0.233165 0.434091 -2.760933 9 8 0 2.421154 -0.178219 -2.737997 10 6 0 2.505756 -0.057103 -4.195802 11 6 0 3.920386 -0.414459 -4.596871 12 1 0 4.013540 -0.333972 -5.684602 13 1 0 4.643155 0.266765 -4.137716 14 1 0 4.164626 -1.440254 -4.304933 15 1 0 1.762928 -0.732675 -4.627574 16 1 0 2.240186 0.969666 -4.459884 17 1 0 3.397170 0.214382 -0.468470 18 1 0 3.334599 0.166983 1.998274 19 1 0 1.216723 -0.047540 3.262974 20 1 0 -0.920399 -0.364573 2.004979 21 7 0 -0.959493 -1.231779 -0.518599 22 8 0 -2.096954 -1.197298 -0.088596 23 8 0 -0.483869 -2.042588 -1.290608 24 1 0 -0.564038 0.812365 -0.235511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478648 0.000000 3 C 2.476471 1.369324 0.000000 4 C 2.810738 2.392977 1.408411 0.000000 5 C 2.464799 2.844180 2.485048 1.419954 0.000000 6 C 1.485564 2.531841 2.869702 2.413401 1.366313 7 C 2.549124 3.891966 4.368492 3.817149 2.522344 8 O 2.844207 4.307669 5.055438 4.750554 3.580214 9 O 3.677731 4.866450 5.069996 4.200202 2.786281 10 C 4.910066 6.211512 6.508593 5.652315 4.233514 11 C 6.071416 7.236702 7.313427 6.259349 4.887661 12 H 6.984804 8.216640 8.358984 7.330942 5.946015 13 H 6.252161 7.300836 7.202303 6.027758 4.718878 14 H 6.156822 7.236925 7.269424 6.214671 4.914805 15 H 5.013153 6.389233 6.866912 6.169318 4.784329 16 H 5.128734 6.460535 6.795149 5.980636 4.582536 17 H 3.458365 3.926127 3.451432 2.169746 1.083219 18 H 3.896779 3.369445 2.153885 1.086079 2.157128 19 H 3.468346 2.137760 1.083387 2.165313 3.457319 20 H 2.198180 1.085158 2.151202 3.394609 3.927086 21 N 1.563777 2.471029 3.657547 4.112182 3.696543 22 O 2.354277 2.830986 4.166646 4.923527 4.724563 23 O 2.381487 3.383912 4.349725 4.514864 3.862213 24 H 1.106247 2.085051 3.106032 3.485628 3.104130 6 7 8 9 10 6 C 0.000000 7 C 1.504088 0.000000 8 O 2.373654 1.215665 0.000000 9 O 2.344620 1.323569 2.272168 0.000000 10 C 3.711580 2.374686 2.732177 1.465272 0.000000 11 C 4.725537 3.633711 4.205509 2.399774 1.513188 12 H 5.697363 4.479022 4.840351 3.352973 2.136959 13 H 4.818159 3.918737 4.622936 2.663552 2.162577 14 H 4.828725 3.916818 4.620984 2.662276 2.162606 15 H 4.028948 2.627917 2.680647 2.076339 1.092986 16 H 4.015516 2.630084 2.683544 2.077326 1.092942 17 H 2.130316 2.753242 3.913386 2.501499 3.842047 18 H 3.380358 4.676227 5.686853 4.835888 6.253301 19 H 3.951972 5.451429 6.122647 6.122041 7.569348 20 H 3.501648 4.741910 4.968148 5.804872 7.091034 21 N 2.557827 3.068774 3.037371 4.179054 5.187450 22 O 3.634342 4.155083 3.902854 5.335837 6.273286 23 O 2.750568 2.893182 2.968154 3.742989 4.617376 24 H 2.088624 2.758657 2.675141 4.019337 5.085618 11 12 13 14 15 11 C 0.000000 12 H 1.094676 0.000000 13 H 1.094205 1.774869 0.000000 14 H 1.094137 1.774873 1.780692 0.000000 15 H 2.181016 2.518239 3.087806 2.524464 0.000000 16 H 2.181201 2.518768 2.524306 3.087911 1.775912 17 H 4.208668 5.280970 3.875382 4.247971 4.567911 18 H 6.646590 7.729069 6.274763 6.557635 6.868872 19 H 8.319950 9.378877 8.161459 8.240327 7.939048 20 H 8.186581 9.136430 8.311704 8.174935 7.164252 21 N 6.411983 7.226666 6.836176 6.374668 4.954226 22 O 7.559481 8.330591 7.997995 7.552742 5.976360 23 O 5.742790 6.515615 6.302817 5.572923 4.230757 24 H 6.374685 7.208391 6.529911 6.632854 5.205011 16 17 18 19 20 16 H 0.000000 17 H 4.223796 0.000000 18 H 6.599230 2.467993 0.000000 19 H 7.856507 4.329737 2.476061 0.000000 20 H 7.318739 5.009446 4.288077 2.500071 0.000000 21 N 5.533356 4.590688 5.170146 4.520911 2.668712 22 O 6.527991 5.685292 5.976459 4.851332 2.541805 23 O 5.151549 4.564240 5.502694 5.254268 3.723868 24 H 5.072843 4.012857 4.539348 4.018699 2.555773 21 22 23 24 21 N 0.000000 22 O 1.216515 0.000000 23 O 1.216400 2.182062 0.000000 24 H 2.101202 2.531830 3.044736 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.494198 -0.188250 -0.414615 2 6 0 -2.732289 0.589462 -0.193950 3 6 0 -2.680543 1.938330 0.036111 4 6 0 -1.423992 2.557592 0.181771 5 6 0 -0.197005 1.854059 0.056022 6 6 0 -0.201639 0.512140 -0.200962 7 6 0 1.052928 -0.272793 -0.469702 8 8 0 1.027088 -1.296150 -1.125380 9 8 0 2.119219 0.305365 0.060010 10 6 0 3.406723 -0.356410 -0.166726 11 6 0 4.467691 0.471931 0.524602 12 1 0 5.443508 -0.000446 0.373081 13 1 0 4.507045 1.484406 0.111529 14 1 0 4.278441 0.534762 1.600414 15 1 0 3.333992 -1.369101 0.237976 16 1 0 3.561202 -0.421539 -1.246733 17 1 0 0.739098 2.389361 0.158621 18 1 0 -1.386109 3.618009 0.413389 19 1 0 -3.588774 2.516419 0.157173 20 1 0 -3.672349 0.049146 -0.237704 21 7 0 -1.615773 -1.546650 0.350477 22 8 0 -2.577373 -2.227026 0.046627 23 8 0 -0.767168 -1.794924 1.185855 24 1 0 -1.505826 -0.508948 -1.473293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0959152 0.4833744 0.3649836 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4807213531 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 -0.000071 -0.000108 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= 11784972. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1614 226. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1631 215. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.299355839 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0093 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 -0.000045136 0.000022215 -0.000020540 2 6 0.000051141 -0.000002391 0.000055118 3 6 -0.000038157 -0.000027369 -0.000005292 4 6 0.000013387 0.000007328 -0.000047429 5 6 0.000007544 -0.000014908 0.000050281 6 6 0.000038243 -0.000007911 0.000013473 7 6 -0.000053771 0.000076137 -0.000064337 8 8 0.000047453 -0.000010230 0.000045239 9 8 0.000002616 -0.000042807 -0.000030934 10 6 0.000018087 0.000023447 0.000062999 11 6 -0.000002233 0.000000834 -0.000001241 12 1 -0.000005573 0.000001594 0.000000320 13 1 0.000004749 -0.000008310 -0.000000105 14 1 -0.000007008 -0.000005009 -0.000005697 15 1 -0.000008464 0.000009223 -0.000015540 16 1 -0.000001722 0.000010533 -0.000005132 17 1 0.000004776 -0.000019952 -0.000007813 18 1 0.000006406 -0.000040847 0.000004002 19 1 -0.000000324 -0.000019561 0.000003311 20 1 -0.000012556 0.000009482 -0.000009336 21 7 -0.000037615 -0.000034851 0.000029688 22 8 0.000011913 0.000037015 -0.000021788 23 8 -0.000006922 0.000029092 -0.000025037 24 1 0.000013165 0.000007248 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076137 RMS 0.000027307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063130 RMS 0.000011585 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -7.59D-07 DEPred=-5.59D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.65D-02 DXMaxT set to 5.93D-01 ITU= 0 1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00366 0.00545 0.00612 0.00939 Eigenvalues --- 0.01630 0.01772 0.01891 0.02038 0.02090 Eigenvalues --- 0.02201 0.02237 0.02729 0.03284 0.04686 Eigenvalues --- 0.05327 0.05491 0.05654 0.05922 0.06423 Eigenvalues --- 0.06960 0.08558 0.11092 0.12609 0.13536 Eigenvalues --- 0.15788 0.15926 0.15985 0.16000 0.16002 Eigenvalues --- 0.16020 0.16096 0.19079 0.20824 0.21937 Eigenvalues --- 0.21971 0.22973 0.24468 0.24793 0.25115 Eigenvalues --- 0.25858 0.26815 0.29287 0.31152 0.31654 Eigenvalues --- 0.33753 0.33906 0.34290 0.34340 0.34356 Eigenvalues --- 0.34424 0.34448 0.35018 0.35161 0.35387 Eigenvalues --- 0.35444 0.35467 0.36917 0.41572 0.42580 Eigenvalues --- 0.47797 0.51800 0.60922 0.97229 0.99064 Eigenvalues --- 1.03556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.97107244D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07689 0.27840 -0.58886 0.24381 -0.00804 RFO-DIIS coefs: -0.00166 -0.00055 Iteration 1 RMS(Cart)= 0.00073559 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79424 0.00003 0.00008 -0.00003 0.00005 2.79429 R2 2.80731 0.00002 -0.00005 0.00007 0.00002 2.80733 R3 2.95511 0.00002 0.00061 -0.00045 0.00016 2.95527 R4 2.09050 -0.00000 0.00002 -0.00002 -0.00001 2.09050 R5 2.58765 -0.00003 0.00010 -0.00013 -0.00002 2.58762 R6 2.05065 0.00000 0.00003 -0.00001 0.00002 2.05067 R7 2.66151 0.00003 0.00001 0.00003 0.00004 2.66155 R8 2.04730 0.00000 0.00005 -0.00004 0.00002 2.04732 R9 2.68332 -0.00003 0.00007 -0.00010 -0.00003 2.68329 R10 2.05239 0.00000 0.00005 -0.00004 0.00002 2.05241 R11 2.58196 0.00000 0.00011 -0.00008 0.00003 2.58199 R12 2.04699 0.00001 0.00002 -0.00001 0.00001 2.04700 R13 2.84231 0.00002 -0.00027 0.00026 -0.00000 2.84231 R14 2.29727 -0.00006 -0.00006 -0.00001 -0.00007 2.29721 R15 2.50118 0.00001 0.00019 -0.00012 0.00006 2.50125 R16 2.76896 -0.00004 -0.00020 0.00003 -0.00017 2.76879 R17 2.85951 -0.00000 0.00019 -0.00015 0.00004 2.85955 R18 2.06544 0.00001 0.00005 -0.00000 0.00005 2.06549 R19 2.06536 0.00001 0.00001 -0.00000 0.00001 2.06537 R20 2.06864 -0.00000 -0.00003 0.00002 -0.00001 2.06863 R21 2.06775 0.00000 0.00001 -0.00000 0.00000 2.06775 R22 2.06762 0.00000 0.00001 -0.00000 0.00000 2.06762 R23 2.29888 -0.00002 0.00010 -0.00010 -0.00000 2.29888 R24 2.29866 0.00000 0.00001 -0.00002 -0.00001 2.29865 A1 2.04777 -0.00001 -0.00006 0.00004 -0.00003 2.04775 A2 1.89523 0.00001 0.00010 -0.00007 0.00003 1.89526 A3 1.86136 0.00001 0.00006 0.00006 0.00012 1.86148 A4 1.98977 -0.00000 -0.00005 -0.00001 -0.00006 1.98971 A5 1.85819 -0.00000 0.00012 -0.00009 0.00003 1.85822 A6 1.78808 -0.00000 -0.00017 0.00008 -0.00009 1.78799 A7 2.10777 0.00000 0.00006 -0.00004 0.00002 2.10779 A8 2.04593 -0.00001 -0.00007 -0.00001 -0.00008 2.04584 A9 2.12938 0.00001 0.00001 0.00005 0.00006 2.12944 A10 2.07626 0.00000 -0.00001 0.00001 0.00000 2.07626 A11 2.10914 -0.00000 -0.00008 0.00004 -0.00004 2.10910 A12 2.09643 0.00000 0.00009 -0.00005 0.00004 2.09647 A13 2.14590 0.00001 -0.00003 0.00003 0.00000 2.14591 A14 2.07427 -0.00000 0.00015 -0.00012 0.00003 2.07431 A15 2.06292 -0.00000 -0.00013 0.00009 -0.00004 2.06288 A16 2.09479 -0.00000 -0.00000 0.00000 0.00000 2.09479 A17 2.08692 0.00001 -0.00015 0.00015 -0.00000 2.08692 A18 2.10145 -0.00001 0.00016 -0.00015 0.00000 2.10146 A19 2.08639 0.00001 0.00005 -0.00004 0.00001 2.08640 A20 2.04205 -0.00002 0.00001 -0.00004 -0.00003 2.04201 A21 2.14519 0.00002 -0.00005 0.00006 0.00001 2.14520 A22 2.11525 -0.00002 -0.00027 0.00020 -0.00007 2.11518 A23 1.95250 -0.00000 -0.00005 0.00005 -0.00000 1.95250 A24 2.21517 0.00002 0.00031 -0.00024 0.00007 2.21524 A25 2.03607 -0.00001 0.00004 -0.00006 -0.00002 2.03605 A26 1.87356 0.00000 0.00011 -0.00005 0.00006 1.87361 A27 1.87831 0.00000 -0.00002 0.00004 0.00003 1.87834 A28 1.87970 0.00000 0.00017 -0.00001 0.00016 1.87986 A29 1.96567 -0.00000 -0.00008 -0.00002 -0.00010 1.96557 A30 1.96598 -0.00000 -0.00000 -0.00001 -0.00002 1.96596 A31 1.89661 -0.00000 -0.00016 0.00005 -0.00011 1.89650 A32 1.90240 -0.00001 0.00006 -0.00009 -0.00003 1.90237 A33 1.93828 0.00000 0.00000 0.00001 0.00001 1.93829 A34 1.93840 0.00000 -0.00000 0.00001 0.00001 1.93841 A35 1.89123 0.00000 -0.00000 0.00002 0.00002 1.89124 A36 1.89132 0.00000 -0.00002 0.00002 -0.00000 1.89132 A37 1.90104 -0.00000 -0.00004 0.00004 -0.00001 1.90103 A38 2.00985 -0.00000 -0.00014 0.00008 -0.00006 2.00979 A39 2.04774 -0.00001 -0.00012 0.00008 -0.00005 2.04769 A40 2.22538 0.00001 0.00027 -0.00016 0.00011 2.22550 D1 0.13603 -0.00000 -0.00027 0.00013 -0.00014 0.13589 D2 -3.02127 -0.00000 -0.00011 -0.00005 -0.00017 -3.02144 D3 2.42358 -0.00001 -0.00030 0.00009 -0.00021 2.42337 D4 -0.73372 -0.00001 -0.00015 -0.00010 -0.00025 -0.73397 D5 -1.94406 0.00000 -0.00043 0.00018 -0.00025 -1.94430 D6 1.18183 0.00000 -0.00027 -0.00001 -0.00028 1.18155 D7 -0.11084 0.00000 -0.00003 0.00007 0.00004 -0.11080 D8 -3.10861 0.00000 -0.00007 0.00024 0.00017 -3.10844 D9 -2.35413 0.00000 -0.00006 0.00015 0.00009 -2.35405 D10 0.93128 0.00000 -0.00010 0.00031 0.00021 0.93150 D11 1.97092 0.00000 0.00010 0.00011 0.00020 1.97113 D12 -1.02684 0.00000 0.00006 0.00027 0.00033 -1.02652 D13 0.99670 0.00002 -0.00073 0.00007 -0.00066 0.99604 D14 -2.12433 -0.00001 -0.00107 0.00002 -0.00105 -2.12538 D15 -2.96793 0.00001 -0.00077 0.00005 -0.00072 -2.96865 D16 0.19423 -0.00001 -0.00111 -0.00000 -0.00111 0.19312 D17 -0.96800 0.00001 -0.00075 -0.00001 -0.00076 -0.96876 D18 2.19416 -0.00002 -0.00109 -0.00006 -0.00115 2.19301 D19 -0.10038 0.00000 0.00041 -0.00026 0.00014 -0.10024 D20 3.09706 0.00000 0.00033 -0.00024 0.00009 3.09714 D21 3.05768 0.00000 0.00025 -0.00007 0.00018 3.05787 D22 -0.02806 0.00000 0.00017 -0.00004 0.00012 -0.02794 D23 0.03845 -0.00000 -0.00027 0.00021 -0.00007 0.03839 D24 -3.08890 0.00001 -0.00000 0.00010 0.00010 -3.08880 D25 3.12462 -0.00000 -0.00020 0.00019 -0.00001 3.12461 D26 -0.00273 0.00001 0.00007 0.00008 0.00015 -0.00258 D27 -0.01488 0.00000 -0.00003 0.00000 -0.00003 -0.01491 D28 3.11969 0.00000 0.00028 -0.00024 0.00004 3.11973 D29 3.11256 -0.00001 -0.00029 0.00010 -0.00019 3.11237 D30 -0.03606 -0.00000 0.00002 -0.00014 -0.00012 -0.03618 D31 0.05330 -0.00000 0.00017 -0.00014 0.00004 0.05333 D32 3.04218 -0.00001 0.00022 -0.00032 -0.00010 3.04208 D33 -3.08121 -0.00000 -0.00014 0.00011 -0.00003 -3.08124 D34 -0.09233 -0.00001 -0.00009 -0.00008 -0.00017 -0.09250 D35 0.30015 -0.00000 0.00170 -0.00054 0.00116 0.30131 D36 -2.86450 0.00001 0.00117 -0.00016 0.00102 -2.86349 D37 -2.69235 -0.00000 0.00165 -0.00036 0.00129 -2.69107 D38 0.42617 0.00001 0.00112 0.00003 0.00115 0.42732 D39 -3.11675 -0.00000 0.00030 0.00003 0.00033 -3.11642 D40 0.00016 0.00001 -0.00026 0.00045 0.00018 0.00034 D41 -3.13983 -0.00001 -0.00182 -0.00045 -0.00227 3.14108 D42 -1.01977 -0.00001 -0.00186 -0.00047 -0.00233 -1.02210 D43 1.02214 -0.00001 -0.00197 -0.00040 -0.00237 1.01977 D44 3.14025 -0.00000 -0.00034 -0.00004 -0.00038 3.13987 D45 -1.06061 -0.00000 -0.00030 -0.00007 -0.00037 -1.06098 D46 1.05774 -0.00000 -0.00036 -0.00001 -0.00036 1.05738 D47 1.07592 -0.00001 -0.00035 -0.00005 -0.00039 1.07553 D48 -3.12494 -0.00001 -0.00030 -0.00008 -0.00039 -3.12532 D49 -1.00658 -0.00000 -0.00036 -0.00002 -0.00038 -1.00696 D50 -1.07672 0.00000 -0.00007 -0.00009 -0.00016 -1.07688 D51 1.00560 0.00000 -0.00003 -0.00012 -0.00015 1.00545 D52 3.12395 0.00001 -0.00008 -0.00006 -0.00014 3.12381 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002889 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-8.966934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011039 -0.110938 0.019834 2 6 0 0.022041 -0.190351 1.496002 3 6 0 1.197496 -0.030457 2.179928 4 6 0 2.398208 0.089668 1.453609 5 6 0 2.444858 0.098231 0.034463 6 6 0 1.292490 -0.030801 -0.688210 7 6 0 1.249162 0.093998 -2.186483 8 8 0 0.233595 0.435594 -2.760669 9 8 0 2.420838 -0.179523 -2.738105 10 6 0 2.505527 -0.058004 -4.195780 11 6 0 3.920534 -0.413984 -4.596824 12 1 0 4.013571 -0.333515 -5.684560 13 1 0 4.642629 0.268008 -4.137745 14 1 0 4.165815 -1.439506 -4.304791 15 1 0 1.763406 -0.734204 -4.627848 16 1 0 2.238992 0.968526 -4.459841 17 1 0 3.397272 0.214009 -0.468411 18 1 0 3.334699 0.166478 1.998283 19 1 0 1.216685 -0.047597 3.263017 20 1 0 -0.920503 -0.364031 2.004956 21 7 0 -0.959581 -1.231658 -0.518603 22 8 0 -2.096837 -1.197478 -0.088036 23 8 0 -0.484218 -2.041823 -1.291439 24 1 0 -0.564003 0.812486 -0.235690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478673 0.000000 3 C 2.476498 1.369312 0.000000 4 C 2.810769 2.392985 1.408432 0.000000 5 C 2.464832 2.844190 2.485054 1.419937 0.000000 6 C 1.485576 2.531853 2.869711 2.413402 1.366330 7 C 2.549106 3.891963 4.368490 3.817145 2.522363 8 O 2.844247 4.307645 5.055275 4.750300 3.579981 9 O 3.677629 4.866416 5.070092 4.200410 2.786550 10 C 4.909920 6.211409 6.508561 5.652338 4.233563 11 C 6.071460 7.236766 7.313439 6.259303 4.887617 12 H 6.984779 8.216646 8.358965 7.330889 5.945964 13 H 6.251855 7.300619 7.202154 6.027642 4.718723 14 H 6.157401 7.237434 7.269657 6.214658 4.914820 15 H 5.013787 6.389810 6.867411 6.169753 4.784817 16 H 5.127901 6.459871 6.794793 5.980521 4.582419 17 H 3.458403 3.926144 3.451445 2.169734 1.083226 18 H 3.896817 3.369468 2.153930 1.086087 2.157095 19 H 3.468365 2.137731 1.083395 2.165363 3.457345 20 H 2.198156 1.085167 2.151233 3.394653 3.927108 21 N 1.563860 2.471140 3.657586 4.112210 3.696579 22 O 2.354306 2.830747 4.166321 4.923296 4.724496 23 O 2.381523 3.384387 4.350189 4.515187 3.862297 24 H 1.106243 2.085159 3.106227 3.485813 3.104253 6 7 8 9 10 6 C 0.000000 7 C 1.504086 0.000000 8 O 2.373578 1.215629 0.000000 9 O 2.344644 1.323603 2.272203 0.000000 10 C 3.711502 2.374623 2.732190 1.465181 0.000000 11 C 4.725538 3.633733 4.205564 2.399770 1.513209 12 H 5.697318 4.478980 4.840339 3.352925 2.136952 13 H 4.817885 3.918332 4.622122 2.663763 2.162604 14 H 4.829089 3.917362 4.621976 2.662144 2.162634 15 H 4.029552 2.628807 2.682370 2.076299 1.093011 16 H 4.014937 2.629205 2.681943 2.077368 1.092947 17 H 2.130340 2.753280 3.913106 2.501960 3.842198 18 H 3.380352 4.676215 5.686554 4.836138 6.253346 19 H 3.951990 5.451437 6.122478 6.122161 7.569339 20 H 3.501645 4.741877 4.968150 5.804759 7.090872 21 N 2.557861 3.068833 3.038134 4.178566 5.187107 22 O 3.634403 4.155370 3.903947 5.335586 6.273254 23 O 2.750416 2.892653 2.968415 3.741705 4.616202 24 H 2.088653 2.758511 2.674645 4.019382 5.085477 11 12 13 14 15 11 C 0.000000 12 H 1.094669 0.000000 13 H 1.094207 1.774874 0.000000 14 H 1.094139 1.774868 1.780691 0.000000 15 H 2.180988 2.518022 3.087808 2.524557 0.000000 16 H 2.181211 2.518805 2.524271 3.087929 1.775866 17 H 4.208560 5.280892 3.875287 4.247657 4.568320 18 H 6.646470 7.728967 6.274697 6.557338 6.869192 19 H 8.319984 9.378883 8.161372 8.240540 7.939527 20 H 8.186673 9.136447 8.311479 8.175584 7.164808 21 N 6.412176 7.226757 6.836078 6.375587 4.954596 22 O 7.559879 8.330942 7.998012 7.553833 5.977122 23 O 5.742584 6.515208 6.302487 5.573678 4.230048 24 H 6.374542 7.208167 6.529281 6.633266 5.205779 16 17 18 19 20 16 H 0.000000 17 H 4.224029 0.000000 18 H 6.599334 2.467944 0.000000 19 H 7.856218 4.329775 2.476160 0.000000 20 H 7.317903 5.009475 4.288150 2.500084 0.000000 21 N 5.532182 4.590712 5.170139 4.520927 2.668829 22 O 6.527148 5.685262 5.976177 4.850898 2.541459 23 O 5.149451 4.564221 5.502998 5.254815 3.724452 24 H 5.071940 4.012982 4.539586 4.018899 2.555735 21 22 23 24 21 N 0.000000 22 O 1.216514 0.000000 23 O 1.216394 2.182117 0.000000 24 H 2.101201 2.532062 3.044348 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.494194 -0.188305 -0.414636 2 6 0 -2.732328 0.589416 -0.194072 3 6 0 -2.680629 1.938251 0.036110 4 6 0 -1.424081 2.557553 0.181829 5 6 0 -0.197082 1.854073 0.056094 6 6 0 -0.201664 0.512139 -0.200906 7 6 0 1.052917 -0.272731 -0.469761 8 8 0 1.027195 -1.295334 -1.126552 9 8 0 2.119051 0.304761 0.061073 10 6 0 3.406532 -0.356740 -0.166003 11 6 0 4.467776 0.472409 0.523979 12 1 0 5.443542 -0.000050 0.372446 13 1 0 4.506838 1.484476 0.109875 14 1 0 4.279060 0.536306 1.599825 15 1 0 3.334436 -1.369155 0.239572 16 1 0 3.560421 -0.422806 -1.246044 17 1 0 0.739004 2.389403 0.158774 18 1 0 -1.386201 3.617938 0.413636 19 1 0 -3.588911 2.516276 0.157168 20 1 0 -3.672353 0.049038 -0.238049 21 7 0 -1.615732 -1.546719 0.350608 22 8 0 -2.577711 -2.226783 0.047269 23 8 0 -0.766472 -1.795342 1.185208 24 1 0 -1.505690 -0.509192 -1.473255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0959537 0.4833665 0.3649884 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4795385863 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000022 -0.000013 -0.000013 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= 11773083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1684 141. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 1958 1285. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.299355849 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0093 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 -0.000030098 0.000010738 -0.000002109 2 6 0.000031087 0.000003342 0.000030504 3 6 -0.000030704 -0.000019407 -0.000001011 4 6 0.000012697 -0.000010686 -0.000033477 5 6 -0.000001455 -0.000019330 0.000030388 6 6 0.000036927 -0.000005972 0.000025706 7 6 0.000005006 0.000065537 -0.000036698 8 8 0.000014170 -0.000005852 0.000011299 9 8 -0.000023257 -0.000028875 0.000005398 10 6 0.000017102 0.000019789 0.000005249 11 6 -0.000009199 0.000000677 0.000007377 12 1 -0.000003037 0.000002322 -0.000003762 13 1 0.000003380 -0.000008838 0.000000493 14 1 -0.000008304 -0.000004755 -0.000006423 15 1 -0.000003774 0.000011164 -0.000004502 16 1 0.000004559 0.000008393 0.000004812 17 1 0.000000658 -0.000019525 -0.000006728 18 1 -0.000001620 -0.000034173 0.000005782 19 1 0.000005402 -0.000018130 -0.000002500 20 1 -0.000001879 0.000002898 -0.000006388 21 7 -0.000030342 0.000020149 0.000020823 22 8 0.000023023 0.000010648 -0.000028604 23 8 -0.000025781 0.000013335 -0.000012870 24 1 0.000015438 0.000006551 -0.000002758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065537 RMS 0.000018403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037224 RMS 0.000007789 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -9.25D-09 DEPred=-8.97D-08 R= 1.03D-01 Trust test= 1.03D-01 RLast= 5.36D-03 DXMaxT set to 5.93D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00338 0.00470 0.00611 0.00967 Eigenvalues --- 0.01646 0.01770 0.01885 0.02077 0.02087 Eigenvalues --- 0.02194 0.02243 0.02684 0.03292 0.04710 Eigenvalues --- 0.05313 0.05546 0.05645 0.05922 0.06801 Eigenvalues --- 0.06977 0.07947 0.11101 0.13055 0.13540 Eigenvalues --- 0.15529 0.15985 0.15999 0.16002 0.16014 Eigenvalues --- 0.16063 0.16243 0.19139 0.20799 0.21906 Eigenvalues --- 0.21970 0.22920 0.24031 0.24848 0.25132 Eigenvalues --- 0.25915 0.26141 0.29372 0.31253 0.32246 Eigenvalues --- 0.33771 0.33956 0.34291 0.34340 0.34356 Eigenvalues --- 0.34420 0.34455 0.34981 0.35150 0.35390 Eigenvalues --- 0.35456 0.35470 0.38016 0.41561 0.42303 Eigenvalues --- 0.47434 0.51915 0.61885 0.96264 0.99485 Eigenvalues --- 1.03813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.83111795D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 2.11695 -1.20454 0.07761 0.00999 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090805 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79429 0.00001 0.00005 -0.00000 0.00004 2.79433 R2 2.80733 0.00001 0.00003 0.00001 0.00004 2.80738 R3 2.95527 0.00001 0.00019 -0.00006 0.00014 2.95541 R4 2.09050 -0.00001 -0.00002 -0.00000 -0.00002 2.09047 R5 2.58762 -0.00002 -0.00004 -0.00001 -0.00005 2.58758 R6 2.05067 -0.00000 0.00002 -0.00001 0.00000 2.05067 R7 2.66155 0.00001 0.00005 -0.00000 0.00004 2.66159 R8 2.04732 -0.00000 0.00001 -0.00001 -0.00000 2.04732 R9 2.68329 -0.00002 -0.00005 -0.00002 -0.00007 2.68323 R10 2.05241 -0.00000 0.00001 -0.00001 0.00000 2.05241 R11 2.58199 -0.00001 0.00002 -0.00002 -0.00000 2.58199 R12 2.04700 0.00000 0.00001 -0.00000 0.00001 2.04701 R13 2.84231 0.00002 0.00003 0.00003 0.00006 2.84237 R14 2.29721 -0.00002 -0.00007 0.00002 -0.00005 2.29716 R15 2.50125 -0.00002 0.00004 -0.00004 -0.00000 2.50125 R16 2.76879 -0.00000 -0.00014 0.00007 -0.00007 2.76872 R17 2.85955 -0.00001 0.00001 -0.00002 -0.00001 2.85955 R18 2.06549 0.00000 0.00004 -0.00001 0.00003 2.06552 R19 2.06537 -0.00000 0.00001 -0.00002 -0.00000 2.06537 R20 2.06863 0.00000 -0.00001 0.00001 0.00000 2.06863 R21 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06775 R22 2.06762 -0.00000 0.00000 -0.00000 0.00000 2.06763 R23 2.29888 -0.00004 -0.00003 -0.00002 -0.00005 2.29883 R24 2.29865 -0.00000 -0.00002 0.00001 -0.00001 2.29864 A1 2.04775 -0.00001 -0.00003 -0.00002 -0.00005 2.04770 A2 1.89526 0.00001 -0.00002 0.00006 0.00004 1.89530 A3 1.86148 0.00001 0.00017 -0.00001 0.00017 1.86164 A4 1.98971 0.00000 -0.00007 0.00003 -0.00005 1.98967 A5 1.85822 -0.00000 0.00005 -0.00009 -0.00004 1.85818 A6 1.78799 -0.00000 -0.00008 0.00002 -0.00006 1.78793 A7 2.10779 -0.00000 0.00002 -0.00000 0.00002 2.10781 A8 2.04584 -0.00001 -0.00008 0.00001 -0.00007 2.04577 A9 2.12944 0.00001 0.00006 -0.00001 0.00005 2.12950 A10 2.07626 0.00000 0.00000 0.00000 0.00001 2.07627 A11 2.10910 0.00000 -0.00003 0.00004 0.00002 2.10912 A12 2.09647 -0.00001 0.00002 -0.00005 -0.00003 2.09645 A13 2.14591 0.00000 0.00001 -0.00000 0.00001 2.14592 A14 2.07431 -0.00001 0.00001 -0.00004 -0.00004 2.07427 A15 2.06288 0.00000 -0.00002 0.00005 0.00003 2.06291 A16 2.09479 -0.00000 -0.00000 -0.00001 -0.00001 2.09478 A17 2.08692 0.00001 0.00003 0.00004 0.00006 2.08698 A18 2.10146 -0.00001 -0.00002 -0.00003 -0.00005 2.10141 A19 2.08640 0.00001 0.00002 0.00002 0.00005 2.08644 A20 2.04201 -0.00001 -0.00007 -0.00001 -0.00007 2.04194 A21 2.14520 0.00001 0.00003 -0.00001 0.00002 2.14522 A22 2.11518 0.00000 -0.00005 0.00002 -0.00002 2.11516 A23 1.95250 -0.00001 -0.00000 -0.00004 -0.00004 1.95246 A24 2.21524 0.00000 0.00005 0.00002 0.00007 2.21531 A25 2.03605 -0.00000 -0.00002 0.00003 0.00000 2.03606 A26 1.87361 0.00000 0.00005 0.00000 0.00005 1.87367 A27 1.87834 -0.00000 0.00003 -0.00006 -0.00003 1.87831 A28 1.87986 0.00000 0.00013 -0.00003 0.00010 1.87996 A29 1.96557 -0.00000 -0.00008 0.00002 -0.00006 1.96551 A30 1.96596 0.00000 -0.00001 0.00003 0.00001 1.96598 A31 1.89650 -0.00000 -0.00010 0.00004 -0.00006 1.89644 A32 1.90237 -0.00000 -0.00004 0.00001 -0.00003 1.90234 A33 1.93829 0.00000 0.00002 -0.00000 0.00001 1.93831 A34 1.93841 0.00000 0.00002 0.00001 0.00002 1.93843 A35 1.89124 0.00000 0.00001 -0.00001 0.00000 1.89125 A36 1.89132 0.00000 -0.00000 -0.00001 -0.00001 1.89131 A37 1.90103 -0.00000 -0.00000 0.00000 0.00000 1.90103 A38 2.00979 0.00001 -0.00006 0.00008 0.00002 2.00981 A39 2.04769 0.00001 -0.00005 0.00005 0.00000 2.04770 A40 2.22550 -0.00002 0.00011 -0.00013 -0.00002 2.22548 D1 0.13589 -0.00000 -0.00021 -0.00000 -0.00021 0.13568 D2 -3.02144 -0.00000 -0.00022 0.00012 -0.00010 -3.02154 D3 2.42337 -0.00000 -0.00036 0.00008 -0.00028 2.42308 D4 -0.73397 -0.00000 -0.00037 0.00020 -0.00017 -0.73414 D5 -1.94430 0.00000 -0.00039 0.00013 -0.00026 -1.94456 D6 1.18155 0.00000 -0.00040 0.00025 -0.00015 1.18140 D7 -0.11080 0.00000 0.00016 0.00010 0.00026 -0.11054 D8 -3.10844 0.00000 0.00023 0.00005 0.00028 -3.10816 D9 -2.35405 0.00000 0.00029 -0.00000 0.00029 -2.35376 D10 0.93150 0.00000 0.00036 -0.00005 0.00031 0.93181 D11 1.97113 0.00000 0.00040 0.00001 0.00041 1.97154 D12 -1.02652 0.00000 0.00047 -0.00004 0.00043 -1.02608 D13 0.99604 0.00001 -0.00042 -0.00008 -0.00050 0.99554 D14 -2.12538 0.00000 -0.00078 0.00004 -0.00074 -2.12612 D15 -2.96865 0.00000 -0.00054 -0.00003 -0.00057 -2.96921 D16 0.19312 -0.00000 -0.00090 0.00010 -0.00081 0.19231 D17 -0.96876 -0.00000 -0.00057 -0.00010 -0.00067 -0.96943 D18 2.19301 -0.00001 -0.00093 0.00002 -0.00091 2.19210 D19 -0.10024 0.00000 0.00015 -0.00012 0.00004 -0.10020 D20 3.09714 0.00000 0.00009 -0.00002 0.00008 3.09722 D21 3.05787 -0.00000 0.00017 -0.00025 -0.00008 3.05778 D22 -0.02794 0.00000 0.00011 -0.00015 -0.00004 -0.02798 D23 0.03839 0.00000 -0.00004 0.00015 0.00011 0.03849 D24 -3.08880 0.00000 0.00016 -0.00007 0.00009 -3.08871 D25 3.12461 0.00000 0.00002 0.00005 0.00006 3.12467 D26 -0.00258 0.00000 0.00021 -0.00016 0.00005 -0.00253 D27 -0.01491 0.00000 -0.00001 -0.00005 -0.00006 -0.01497 D28 3.11973 -0.00000 0.00000 -0.00008 -0.00008 3.11965 D29 3.11237 -0.00000 -0.00020 0.00016 -0.00004 3.11233 D30 -0.03618 -0.00000 -0.00019 0.00013 -0.00006 -0.03624 D31 0.05333 -0.00000 -0.00005 -0.00007 -0.00012 0.05321 D32 3.04208 -0.00000 -0.00013 -0.00002 -0.00015 3.04192 D33 -3.08124 -0.00000 -0.00007 -0.00004 -0.00011 -3.08135 D34 -0.09250 -0.00000 -0.00015 0.00001 -0.00014 -0.09264 D35 0.30131 -0.00001 0.00071 -0.00040 0.00031 0.30162 D36 -2.86349 0.00001 0.00072 -0.00021 0.00051 -2.86298 D37 -2.69107 -0.00001 0.00079 -0.00046 0.00033 -2.69074 D38 0.42732 0.00001 0.00079 -0.00026 0.00053 0.42785 D39 -3.11642 -0.00001 0.00025 -0.00002 0.00023 -3.11619 D40 0.00034 0.00002 0.00025 0.00019 0.00044 0.00079 D41 3.14108 -0.00001 -0.00196 -0.00028 -0.00223 3.13885 D42 -1.02210 -0.00001 -0.00201 -0.00029 -0.00230 -1.02440 D43 1.01977 -0.00001 -0.00204 -0.00029 -0.00233 1.01744 D44 3.13987 -0.00000 -0.00033 -0.00003 -0.00036 3.13951 D45 -1.06098 -0.00000 -0.00033 -0.00004 -0.00037 -1.06135 D46 1.05738 -0.00000 -0.00031 -0.00003 -0.00034 1.05704 D47 1.07553 -0.00000 -0.00035 0.00003 -0.00032 1.07521 D48 -3.12532 -0.00000 -0.00035 0.00003 -0.00032 -3.12564 D49 -1.00696 -0.00000 -0.00033 0.00003 -0.00030 -1.00726 D50 -1.07688 0.00000 -0.00015 -0.00006 -0.00020 -1.07708 D51 1.00545 -0.00000 -0.00015 -0.00006 -0.00021 1.00524 D52 3.12381 0.00000 -0.00013 -0.00005 -0.00018 3.12363 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-3.850688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011069 -0.110684 0.019840 2 6 0 0.022026 -0.189817 1.496046 3 6 0 1.197543 -0.030342 2.179910 4 6 0 2.398322 0.089121 1.453546 5 6 0 2.444960 0.097554 0.034435 6 6 0 1.292519 -0.031019 -0.688199 7 6 0 1.249144 0.093870 -2.186497 8 8 0 0.233769 0.436186 -2.760543 9 8 0 2.420538 -0.180685 -2.738202 10 6 0 2.505324 -0.058926 -4.195813 11 6 0 3.920816 -0.413112 -4.596724 12 1 0 4.013754 -0.332758 -5.684479 13 1 0 4.641997 0.269942 -4.137786 14 1 0 4.167466 -1.438245 -4.304476 15 1 0 1.764133 -0.736066 -4.628046 16 1 0 2.237485 0.967249 -4.459930 17 1 0 3.397391 0.212880 -0.468523 18 1 0 3.334842 0.165513 1.998232 19 1 0 1.216768 -0.047346 3.263000 20 1 0 -0.920603 -0.363062 2.004991 21 7 0 -0.959865 -1.231365 -0.518444 22 8 0 -2.096952 -1.197245 -0.087497 23 8 0 -0.484857 -2.041277 -1.291756 24 1 0 -0.563814 0.812761 -0.236029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478696 0.000000 3 C 2.476510 1.369286 0.000000 4 C 2.810801 2.392990 1.408455 0.000000 5 C 2.464884 2.844204 2.485049 1.419902 0.000000 6 C 1.485599 2.531856 2.869681 2.413361 1.366328 7 C 2.549098 3.891968 4.368478 3.817139 2.522406 8 O 2.844212 4.307582 5.055155 4.750189 3.579936 9 O 3.677554 4.866395 5.070123 4.200481 2.786671 10 C 4.909851 6.211374 6.508529 5.652312 4.233572 11 C 6.071559 7.236868 7.313377 6.259072 4.887388 12 H 6.984824 8.216707 8.358894 7.330689 5.945777 13 H 6.251540 7.300382 7.201924 6.027418 4.718487 14 H 6.158106 7.238045 7.269793 6.214301 4.914454 15 H 5.014507 6.390448 6.867847 6.169999 4.785099 16 H 5.127014 6.459157 6.794420 5.980483 4.582437 17 H 3.458437 3.926166 3.451475 2.169747 1.083232 18 H 3.896850 3.369451 2.153929 1.086088 2.157083 19 H 3.468383 2.137717 1.083394 2.165367 3.457322 20 H 2.198129 1.085167 2.151242 3.394677 3.927120 21 N 1.563934 2.471255 3.657592 4.112159 3.696557 22 O 2.354367 2.830651 4.166112 4.923113 4.724440 23 O 2.381586 3.384772 4.350494 4.515308 3.862281 24 H 1.106231 2.085294 3.106439 3.486054 3.104415 6 7 8 9 10 6 C 0.000000 7 C 1.504119 0.000000 8 O 2.373571 1.215604 0.000000 9 O 2.344641 1.323603 2.272220 0.000000 10 C 3.711473 2.374592 2.732233 1.465143 0.000000 11 C 4.725516 3.633738 4.205613 2.399783 1.513206 12 H 5.697278 4.478947 4.840347 3.352911 2.136931 13 H 4.817596 3.917905 4.621353 2.663978 2.162612 14 H 4.829396 3.917884 4.622898 2.662034 2.162647 15 H 4.030124 2.629671 2.683981 2.076252 1.093027 16 H 4.014406 2.628328 2.680451 2.077404 1.092945 17 H 2.130312 2.753283 3.913020 2.502115 3.842181 18 H 3.380329 4.676241 5.686463 4.836281 6.253372 19 H 3.951959 5.451422 6.122349 6.122194 7.569306 20 H 3.501633 4.741852 4.968067 5.804685 7.090800 21 N 2.557905 3.068936 3.038502 4.178322 5.187021 22 O 3.634479 4.155615 3.904553 5.335480 6.273354 23 O 2.750360 2.892434 2.968431 3.741033 4.615674 24 H 2.088634 2.758250 2.674158 4.019224 5.085208 11 12 13 14 15 11 C 0.000000 12 H 1.094672 0.000000 13 H 1.094206 1.774878 0.000000 14 H 1.094140 1.774862 1.780693 0.000000 15 H 2.180954 2.517837 3.087799 2.524631 0.000000 16 H 2.181217 2.518863 2.524220 3.087943 1.775839 17 H 4.208074 5.280514 3.875022 4.246619 4.568332 18 H 6.646172 7.728728 6.274574 6.556632 6.869317 19 H 8.319910 9.378804 8.161158 8.240625 7.939933 20 H 8.186848 9.136561 8.311253 8.176420 7.165481 21 N 6.412717 7.227191 6.836257 6.377017 4.955230 22 O 7.560523 8.331523 7.998181 7.555390 5.978063 23 O 5.743142 6.515562 6.302876 5.575323 4.229936 24 H 6.374192 7.207770 6.528310 6.633573 5.206535 16 17 18 19 20 16 H 0.000000 17 H 4.224427 0.000000 18 H 6.599608 2.468002 0.000000 19 H 7.855884 4.329791 2.476122 0.000000 20 H 7.316997 5.009496 4.288153 2.500124 0.000000 21 N 5.531027 4.590644 5.170051 4.520946 2.668936 22 O 6.526143 5.685194 5.975931 4.850653 2.541291 23 O 5.147786 4.564076 5.503094 5.255197 3.724893 24 H 5.070748 4.013110 4.539864 4.019137 2.555783 21 22 23 24 21 N 0.000000 22 O 1.216490 0.000000 23 O 1.216389 2.182082 0.000000 24 H 2.101206 2.532330 3.044065 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.494171 -0.188247 -0.414761 2 6 0 -2.732274 0.589661 -0.194530 3 6 0 -2.680464 1.938437 0.035820 4 6 0 -1.423862 2.557573 0.182006 5 6 0 -0.196936 1.854004 0.056455 6 6 0 -0.201613 0.512112 -0.200758 7 6 0 1.052931 -0.272869 -0.469642 8 8 0 1.027175 -1.295160 -1.126873 9 8 0 2.118963 0.304127 0.061937 10 6 0 3.406424 -0.357276 -0.165289 11 6 0 4.467998 0.472925 0.522913 12 1 0 5.443698 0.000287 0.371494 13 1 0 4.506779 1.484403 0.107345 14 1 0 4.279909 0.538344 1.598778 15 1 0 3.334884 -1.369216 0.241611 16 1 0 3.559588 -0.424719 -1.245345 17 1 0 0.739221 2.389167 0.159419 18 1 0 -1.385960 3.617910 0.414030 19 1 0 -3.588694 2.516579 0.156703 20 1 0 -3.672325 0.049353 -0.238800 21 7 0 -1.615969 -1.546633 0.350642 22 8 0 -2.578223 -2.226404 0.047615 23 8 0 -0.766438 -1.795597 1.184858 24 1 0 -1.505326 -0.509323 -1.473313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0960053 0.4833564 0.3649791 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4779938309 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000005 0.000027 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= 11749323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1960 461. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1964 972. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.299355713 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0093 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 -0.000006767 0.000005630 0.000007234 2 6 0.000003545 -0.000003505 -0.000000967 3 6 -0.000007854 -0.000015455 0.000001493 4 6 0.000005518 -0.000012397 -0.000003827 5 6 -0.000000765 -0.000021273 0.000002674 6 6 0.000014367 -0.000002106 0.000014154 7 6 0.000025043 0.000020827 0.000001044 8 8 -0.000001937 0.000013164 -0.000009706 9 8 -0.000018839 -0.000006184 0.000013480 10 6 0.000005924 0.000013838 -0.000020793 11 6 -0.000007210 -0.000000291 0.000005725 12 1 -0.000001523 0.000002711 -0.000002357 13 1 0.000003088 -0.000009106 0.000001950 14 1 -0.000009581 -0.000005036 -0.000006186 15 1 -0.000001814 0.000012740 0.000000025 16 1 0.000009281 0.000008232 0.000009163 17 1 0.000000546 -0.000018008 -0.000000082 18 1 -0.000000684 -0.000032841 0.000003885 19 1 0.000004321 -0.000017766 -0.000001997 20 1 0.000001476 0.000001787 -0.000000487 21 7 -0.000014080 0.000033139 0.000002608 22 8 0.000005540 0.000014714 -0.000010350 23 8 -0.000017257 0.000008090 -0.000008505 24 1 0.000009662 0.000009094 0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033139 RMS 0.000011109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016803 RMS 0.000003897 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= 1.36D-07 DEPred=-3.85D-08 R=-3.52D+00 Trust test=-3.52D+00 RLast= 4.66D-03 DXMaxT set to 2.96D-01 ITU= -1 0 0 1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00295 0.00427 0.00610 0.00962 Eigenvalues --- 0.01660 0.01769 0.01878 0.02032 0.02094 Eigenvalues --- 0.02182 0.02243 0.02656 0.03285 0.04679 Eigenvalues --- 0.05323 0.05561 0.05650 0.05922 0.06380 Eigenvalues --- 0.06863 0.08435 0.11110 0.12927 0.13534 Eigenvalues --- 0.15212 0.15984 0.15999 0.16002 0.16011 Eigenvalues --- 0.16068 0.16304 0.19144 0.20953 0.21932 Eigenvalues --- 0.21969 0.22853 0.24088 0.24935 0.25105 Eigenvalues --- 0.26135 0.26503 0.29805 0.31268 0.32885 Eigenvalues --- 0.33701 0.34152 0.34292 0.34340 0.34357 Eigenvalues --- 0.34443 0.34504 0.34893 0.35135 0.35386 Eigenvalues --- 0.35460 0.35477 0.36808 0.41137 0.42459 Eigenvalues --- 0.47664 0.50942 0.60891 0.97134 0.98708 Eigenvalues --- 1.03097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.54252558D-08. 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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.28898 -0.28898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046727 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79433 -0.00000 0.00001 -0.00001 0.00000 2.79433 R2 2.80738 0.00000 0.00001 0.00001 0.00002 2.80740 R3 2.95541 -0.00000 0.00004 -0.00002 0.00002 2.95543 R4 2.09047 -0.00000 -0.00001 -0.00001 -0.00002 2.09046 R5 2.58758 -0.00001 -0.00001 -0.00001 -0.00002 2.58755 R6 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R7 2.66159 0.00000 0.00001 0.00000 0.00001 2.66161 R8 2.04732 -0.00000 -0.00000 -0.00001 -0.00001 2.04731 R9 2.68323 -0.00000 -0.00002 0.00000 -0.00002 2.68321 R10 2.05241 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R11 2.58199 -0.00001 -0.00000 -0.00001 -0.00001 2.58197 R12 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R13 2.84237 0.00001 0.00002 0.00003 0.00005 2.84242 R14 2.29716 0.00001 -0.00001 0.00001 0.00000 2.29716 R15 2.50125 -0.00002 -0.00000 -0.00002 -0.00002 2.50122 R16 2.76872 0.00001 -0.00002 0.00004 0.00002 2.76873 R17 2.85955 -0.00001 -0.00000 -0.00002 -0.00002 2.85952 R18 2.06552 -0.00000 0.00001 -0.00001 0.00000 2.06553 R19 2.06537 -0.00000 -0.00000 -0.00001 -0.00001 2.06536 R20 2.06863 0.00000 0.00000 0.00000 0.00000 2.06863 R21 2.06775 -0.00000 -0.00000 -0.00000 -0.00000 2.06775 R22 2.06763 -0.00000 0.00000 -0.00000 0.00000 2.06763 R23 2.29883 -0.00001 -0.00001 -0.00001 -0.00002 2.29881 R24 2.29864 0.00000 -0.00000 0.00000 0.00000 2.29864 A1 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 A2 1.89530 -0.00000 0.00001 -0.00005 -0.00004 1.89526 A3 1.86164 0.00000 0.00005 0.00006 0.00010 1.86175 A4 1.98967 0.00000 -0.00001 -0.00002 -0.00004 1.98963 A5 1.85818 -0.00000 -0.00001 0.00002 0.00001 1.85819 A6 1.78793 0.00000 -0.00002 0.00000 -0.00002 1.78792 A7 2.10781 -0.00000 0.00001 -0.00000 0.00001 2.10781 A8 2.04577 0.00000 -0.00002 0.00001 -0.00001 2.04576 A9 2.12950 -0.00000 0.00002 -0.00001 0.00000 2.12950 A10 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.10912 0.00000 0.00000 0.00002 0.00002 2.10914 A12 2.09645 -0.00000 -0.00001 -0.00002 -0.00003 2.09642 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.07427 -0.00000 -0.00001 -0.00002 -0.00003 2.07424 A15 2.06291 0.00000 0.00001 0.00002 0.00003 2.06294 A16 2.09478 -0.00000 -0.00000 -0.00001 -0.00001 2.09477 A17 2.08698 0.00000 0.00002 0.00002 0.00003 2.08702 A18 2.10141 -0.00000 -0.00001 -0.00001 -0.00003 2.10138 A19 2.08644 0.00000 0.00001 0.00001 0.00002 2.08647 A20 2.04194 -0.00000 -0.00002 -0.00002 -0.00004 2.04190 A21 2.14522 0.00000 0.00001 0.00002 0.00002 2.14524 A22 2.11516 0.00001 -0.00001 0.00003 0.00002 2.11518 A23 1.95246 0.00000 -0.00001 0.00002 0.00000 1.95246 A24 2.21531 -0.00001 0.00002 -0.00004 -0.00002 2.21528 A25 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 A26 1.87367 -0.00000 0.00002 -0.00002 -0.00000 1.87366 A27 1.87831 -0.00000 -0.00001 -0.00001 -0.00002 1.87829 A28 1.87996 -0.00000 0.00003 -0.00002 0.00001 1.87996 A29 1.96551 0.00000 -0.00002 0.00001 -0.00001 1.96550 A30 1.96598 0.00000 0.00000 0.00001 0.00002 1.96599 A31 1.89644 0.00000 -0.00002 0.00003 0.00001 1.89645 A32 1.90234 -0.00000 -0.00001 -0.00000 -0.00001 1.90233 A33 1.93831 -0.00000 0.00000 0.00000 0.00000 1.93831 A34 1.93843 0.00000 0.00001 -0.00000 0.00000 1.93843 A35 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A36 1.89131 0.00000 -0.00000 -0.00000 -0.00001 1.89130 A37 1.90103 0.00000 0.00000 0.00001 0.00001 1.90104 A38 2.00981 0.00000 0.00001 0.00000 0.00001 2.00982 A39 2.04770 0.00001 0.00000 0.00000 0.00000 2.04770 A40 2.22548 -0.00001 -0.00000 -0.00001 -0.00001 2.22547 D1 0.13568 0.00000 -0.00006 -0.00004 -0.00010 0.13558 D2 -3.02154 0.00000 -0.00003 -0.00002 -0.00004 -3.02159 D3 2.42308 0.00000 -0.00008 -0.00012 -0.00020 2.42288 D4 -0.73414 0.00000 -0.00005 -0.00010 -0.00014 -0.73428 D5 -1.94456 0.00000 -0.00007 -0.00011 -0.00018 -1.94475 D6 1.18140 0.00000 -0.00004 -0.00009 -0.00013 1.18127 D7 -0.11054 0.00000 0.00007 0.00012 0.00019 -0.11035 D8 -3.10816 0.00000 0.00008 0.00006 0.00014 -3.10802 D9 -2.35376 0.00000 0.00008 0.00021 0.00030 -2.35346 D10 0.93181 0.00000 0.00009 0.00016 0.00025 0.93205 D11 1.97154 0.00000 0.00012 0.00021 0.00033 1.97186 D12 -1.02608 0.00000 0.00012 0.00015 0.00027 -1.02581 D13 0.99554 -0.00000 -0.00014 0.00015 0.00000 0.99554 D14 -2.12612 0.00000 -0.00021 0.00020 -0.00001 -2.12613 D15 -2.96921 -0.00000 -0.00016 0.00008 -0.00008 -2.96930 D16 0.19231 0.00000 -0.00023 0.00014 -0.00009 0.19222 D17 -0.96943 -0.00000 -0.00019 0.00010 -0.00009 -0.96952 D18 2.19210 0.00000 -0.00026 0.00016 -0.00011 2.19199 D19 -0.10020 -0.00000 0.00001 -0.00003 -0.00002 -0.10022 D20 3.09722 -0.00000 0.00002 -0.00001 0.00001 3.09724 D21 3.05778 -0.00000 -0.00002 -0.00005 -0.00008 3.05771 D22 -0.02798 -0.00000 -0.00001 -0.00003 -0.00004 -0.02802 D23 0.03849 0.00000 0.00003 0.00002 0.00005 0.03855 D24 -3.08871 0.00000 0.00003 0.00011 0.00014 -3.08857 D25 3.12467 -0.00000 0.00002 -0.00000 0.00002 3.12469 D26 -0.00253 0.00000 0.00001 0.00009 0.00010 -0.00243 D27 -0.01497 0.00000 -0.00002 0.00006 0.00005 -0.01492 D28 3.11965 0.00000 -0.00002 -0.00001 -0.00004 3.11961 D29 3.11233 -0.00000 -0.00001 -0.00003 -0.00004 3.11229 D30 -0.03624 -0.00000 -0.00002 -0.00010 -0.00012 -0.03636 D31 0.05321 -0.00000 -0.00004 -0.00013 -0.00017 0.05304 D32 3.04192 -0.00000 -0.00004 -0.00007 -0.00012 3.04180 D33 -3.08135 -0.00000 -0.00003 -0.00005 -0.00008 -3.08144 D34 -0.09264 -0.00000 -0.00004 0.00001 -0.00003 -0.09267 D35 0.30162 -0.00000 0.00009 -0.00032 -0.00023 0.30139 D36 -2.86298 0.00000 0.00015 -0.00027 -0.00012 -2.86310 D37 -2.69074 -0.00000 0.00010 -0.00038 -0.00029 -2.69103 D38 0.42785 0.00000 0.00015 -0.00033 -0.00018 0.42768 D39 -3.11619 -0.00000 0.00007 0.00001 0.00008 -3.11611 D40 0.00079 0.00001 0.00013 0.00007 0.00020 0.00099 D41 3.13885 -0.00000 -0.00065 -0.00009 -0.00074 3.13811 D42 -1.02440 -0.00000 -0.00066 -0.00010 -0.00077 -1.02516 D43 1.01744 -0.00000 -0.00067 -0.00009 -0.00076 1.01668 D44 3.13951 -0.00000 -0.00010 0.00000 -0.00010 3.13941 D45 -1.06135 -0.00000 -0.00011 0.00000 -0.00010 -1.06145 D46 1.05704 -0.00000 -0.00010 0.00001 -0.00009 1.05695 D47 1.07521 0.00000 -0.00009 0.00003 -0.00007 1.07515 D48 -3.12564 0.00000 -0.00009 0.00002 -0.00007 -3.12571 D49 -1.00726 0.00000 -0.00009 0.00003 -0.00006 -1.00732 D50 -1.07708 -0.00000 -0.00006 -0.00003 -0.00009 -1.07717 D51 1.00524 -0.00000 -0.00006 -0.00003 -0.00009 1.00516 D52 3.12363 -0.00000 -0.00005 -0.00002 -0.00008 3.12355 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001867 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-7.712632D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011095 -0.110523 0.019830 2 6 0 0.021987 -0.189446 1.496050 3 6 0 1.197540 -0.030206 2.179884 4 6 0 2.398365 0.088787 1.453503 5 6 0 2.445011 0.097034 0.034400 6 6 0 1.292525 -0.031202 -0.688209 7 6 0 1.249131 0.093665 -2.186533 8 8 0 0.233767 0.435985 -2.760596 9 8 0 2.420464 -0.181048 -2.738259 10 6 0 2.505259 -0.059228 -4.195873 11 6 0 3.920965 -0.412597 -4.596701 12 1 0 4.013879 -0.332281 -5.684464 13 1 0 4.641723 0.270930 -4.137806 14 1 0 4.168222 -1.437559 -4.304366 15 1 0 1.764490 -0.736819 -4.628130 16 1 0 2.236826 0.966783 -4.460006 17 1 0 3.397459 0.212026 -0.468600 18 1 0 3.334896 0.164861 1.998209 19 1 0 1.216786 -0.047065 3.262972 20 1 0 -0.920684 -0.362400 2.005014 21 7 0 -0.960001 -1.231227 -0.518247 22 8 0 -2.097068 -1.196946 -0.087296 23 8 0 -0.485083 -2.041308 -1.291438 24 1 0 -0.563729 0.812911 -0.236283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478698 0.000000 3 C 2.476505 1.369275 0.000000 4 C 2.810808 2.392990 1.408463 0.000000 5 C 2.464903 2.844211 2.485050 1.419893 0.000000 6 C 1.485610 2.531856 2.869666 2.413341 1.366321 7 C 2.549099 3.891973 4.368478 3.817149 2.522437 8 O 2.844187 4.307557 5.055149 4.750228 3.580013 9 O 3.677569 4.866430 5.070150 4.200497 2.786678 10 C 4.909870 6.211408 6.508552 5.652326 4.233587 11 C 6.071631 7.236950 7.313369 6.258967 4.887255 12 H 6.984881 8.216775 8.358886 7.330604 5.945676 13 H 6.251412 7.300290 7.201824 6.027318 4.718377 14 H 6.158440 7.238361 7.269875 6.214111 4.914196 15 H 5.014827 6.390736 6.868026 6.170063 4.785144 16 H 5.126662 6.458868 6.794279 5.980515 4.582520 17 H 3.458445 3.926174 3.451490 2.169760 1.083231 18 H 3.896855 3.369432 2.153914 1.086086 2.157091 19 H 3.468384 2.137717 1.083391 2.165355 3.457308 20 H 2.198124 1.085166 2.151234 3.394675 3.927124 21 N 1.563946 2.471234 3.657505 4.112038 3.696459 22 O 2.354374 2.830624 4.166033 4.923016 4.724371 23 O 2.381600 3.384760 4.350382 4.515117 3.862098 24 H 1.106223 2.085368 3.106570 3.486221 3.104556 6 7 8 9 10 6 C 0.000000 7 C 1.504144 0.000000 8 O 2.373609 1.215605 0.000000 9 O 2.344655 1.323590 2.272195 0.000000 10 C 3.711498 2.374590 2.732202 1.465151 0.000000 11 C 4.725512 3.633718 4.205567 2.399776 1.513194 12 H 5.697278 4.478926 4.840297 3.352904 2.136913 13 H 4.817481 3.917724 4.621041 2.664020 2.162604 14 H 4.829499 3.918029 4.623129 2.661985 2.162640 15 H 4.030337 2.629960 2.684448 2.076245 1.093029 16 H 4.014240 2.628032 2.679922 2.077414 1.092941 17 H 2.130290 2.753292 3.913100 2.502075 3.842157 18 H 3.380320 4.676276 5.686540 4.836318 6.253413 19 H 3.951939 5.451418 6.122339 6.122219 7.569325 20 H 3.501633 4.741852 4.968020 5.804722 7.090839 21 N 2.557894 3.069004 3.038554 4.178382 5.187152 22 O 3.634473 4.155662 3.904586 5.335518 6.273454 23 O 2.750327 2.892543 2.968527 3.741131 4.615899 24 H 2.088647 2.758125 2.673992 4.019111 5.085044 11 12 13 14 15 11 C 0.000000 12 H 1.094674 0.000000 13 H 1.094206 1.774881 0.000000 14 H 1.094140 1.774861 1.780696 0.000000 15 H 2.180937 2.517785 3.087789 2.524635 0.000000 16 H 2.181214 2.518885 2.524194 3.087940 1.775844 17 H 4.207783 5.280292 3.874885 4.245975 4.568215 18 H 6.646035 7.728625 6.274530 6.556267 6.869321 19 H 8.319895 9.378789 8.161055 8.240695 7.940103 20 H 8.186985 9.136678 8.311180 8.176870 7.165818 21 N 6.413094 7.227544 6.836446 6.377769 4.955646 22 O 7.560864 8.331843 7.998287 7.556152 5.978505 23 O 5.743755 6.516142 6.303363 5.576333 4.230341 24 H 6.373978 7.207541 6.527814 6.633647 5.206783 16 17 18 19 20 16 H 0.000000 17 H 4.224695 0.000000 18 H 6.599801 2.468053 0.000000 19 H 7.855746 4.329791 2.476071 0.000000 20 H 7.316630 5.009500 4.288125 2.500135 0.000000 21 N 5.530679 4.590523 5.169890 4.520869 2.668942 22 O 6.525714 5.685106 5.975792 4.850582 2.541280 23 O 5.147544 4.563848 5.502836 5.255094 3.724926 24 H 5.070169 4.013234 4.540066 4.019276 2.555814 21 22 23 24 21 N 0.000000 22 O 1.216477 0.000000 23 O 1.216389 2.182064 0.000000 24 H 2.101199 2.532361 3.044028 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.494136 -0.188198 -0.414900 2 6 0 -2.732212 0.589827 -0.194920 3 6 0 -2.680323 1.938572 0.035534 4 6 0 -1.423692 2.557575 0.182101 5 6 0 -0.196807 1.853911 0.056773 6 6 0 -0.201557 0.512067 -0.200648 7 6 0 1.052966 -0.273017 -0.469469 8 8 0 1.027183 -1.295367 -1.126607 9 8 0 2.119002 0.303888 0.062168 10 6 0 3.406449 -0.357558 -0.165077 11 6 0 4.468163 0.473115 0.522310 12 1 0 5.443835 0.000395 0.370945 13 1 0 4.506815 1.484323 0.106076 14 1 0 4.280355 0.539223 1.598182 15 1 0 3.335094 -1.369256 0.242463 16 1 0 3.559278 -0.425638 -1.245137 17 1 0 0.739392 2.388951 0.159990 18 1 0 -1.385782 3.617864 0.414335 19 1 0 -3.588509 2.516812 0.156248 20 1 0 -3.672301 0.049606 -0.239410 21 7 0 -1.616200 -1.546496 0.350643 22 8 0 -2.578465 -2.226199 0.047550 23 8 0 -0.766823 -1.795467 1.185014 24 1 0 -1.505058 -0.509414 -1.473404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0960601 0.4833415 0.3649703 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4770168263 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000028 0.000005 0.000026 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= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1966 1952. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1667 568. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.299355621 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0093 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 0.000001646 0.000004956 0.000003948 2 6 -0.000004081 -0.000001226 -0.000006543 3 6 0.000003337 -0.000011828 0.000002183 4 6 0.000002305 -0.000024089 0.000005968 5 6 0.000000630 -0.000014569 -0.000005538 6 6 0.000002792 0.000000491 0.000002293 7 6 0.000017128 0.000003197 0.000008143 8 8 -0.000004286 0.000019705 -0.000003156 9 8 -0.000005826 -0.000000132 0.000010385 10 6 0.000001126 0.000010995 -0.000014520 11 6 -0.000002515 -0.000001533 0.000001035 12 1 -0.000000542 0.000002638 -0.000001151 13 1 0.000003307 -0.000009383 0.000002306 14 1 -0.000009453 -0.000005040 -0.000006092 15 1 -0.000002767 0.000013885 0.000000212 16 1 0.000009267 0.000008878 0.000008189 17 1 0.000002883 -0.000017538 0.000002580 18 1 0.000001925 -0.000027828 0.000002057 19 1 0.000002313 -0.000018408 0.000000106 20 1 0.000000847 0.000001017 0.000000658 21 7 -0.000006181 0.000026748 -0.000005690 22 8 -0.000008007 0.000018569 -0.000003141 23 8 -0.000013346 0.000009725 -0.000009170 24 1 0.000007499 0.000010769 0.000004941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027828 RMS 0.000009365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011378 RMS 0.000001888 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= 9.19D-08 DEPred=-7.71D-09 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.64D-03 DXMaxT set to 1.48D-01 ITU= -1 -1 0 0 1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00257 0.00406 0.00608 0.00928 Eigenvalues --- 0.01642 0.01771 0.01885 0.01978 0.02164 Eigenvalues --- 0.02184 0.02265 0.02651 0.03303 0.04747 Eigenvalues --- 0.05322 0.05410 0.05651 0.05922 0.06648 Eigenvalues --- 0.06882 0.08516 0.11105 0.12819 0.13535 Eigenvalues --- 0.15358 0.15981 0.15997 0.16003 0.16007 Eigenvalues --- 0.16065 0.16153 0.19128 0.20877 0.21946 Eigenvalues --- 0.21980 0.22838 0.24170 0.24915 0.25138 Eigenvalues --- 0.26209 0.26403 0.29864 0.31228 0.32178 Eigenvalues --- 0.33740 0.34019 0.34297 0.34340 0.34356 Eigenvalues --- 0.34407 0.34452 0.34971 0.35149 0.35393 Eigenvalues --- 0.35474 0.35510 0.36366 0.41569 0.42494 Eigenvalues --- 0.47837 0.51086 0.60027 0.97442 0.99203 Eigenvalues --- 1.02694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.19945447D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 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=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022342 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79433 -0.00000 0.00000 -0.00001 -0.00001 2.79433 R2 2.80740 -0.00000 0.00000 0.00000 0.00000 2.80740 R3 2.95543 -0.00000 0.00000 0.00000 0.00000 2.95543 R4 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09045 R5 2.58755 0.00000 0.00000 -0.00000 -0.00000 2.58755 R6 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R7 2.66161 -0.00000 0.00000 -0.00000 -0.00000 2.66161 R8 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R9 2.68321 0.00000 0.00000 0.00000 0.00000 2.68321 R10 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R11 2.58197 -0.00000 0.00000 -0.00001 -0.00001 2.58196 R12 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R13 2.84242 -0.00000 0.00000 0.00000 0.00000 2.84242 R14 2.29716 0.00001 0.00000 0.00001 0.00001 2.29717 R15 2.50122 -0.00001 0.00000 -0.00001 -0.00001 2.50121 R16 2.76873 0.00001 0.00000 0.00003 0.00003 2.76876 R17 2.85952 -0.00000 0.00000 -0.00001 -0.00001 2.85951 R18 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R19 2.06536 -0.00000 0.00000 -0.00001 -0.00001 2.06535 R20 2.06863 0.00000 0.00000 0.00000 0.00000 2.06864 R21 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06775 R22 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R23 2.29881 0.00000 0.00000 -0.00000 -0.00000 2.29880 R24 2.29864 0.00000 0.00000 0.00000 0.00000 2.29865 A1 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04768 A2 1.89526 -0.00000 0.00000 -0.00002 -0.00002 1.89524 A3 1.86175 -0.00000 0.00000 0.00003 0.00003 1.86178 A4 1.98963 0.00000 0.00000 -0.00001 -0.00001 1.98962 A5 1.85819 0.00000 0.00000 0.00001 0.00001 1.85821 A6 1.78792 0.00000 0.00000 -0.00000 -0.00000 1.78792 A7 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10782 A8 2.04576 0.00000 0.00000 0.00001 0.00001 2.04577 A9 2.12950 -0.00000 0.00000 -0.00001 -0.00001 2.12949 A10 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A11 2.10914 0.00000 0.00000 0.00001 0.00001 2.10915 A12 2.09642 -0.00000 0.00000 -0.00001 -0.00001 2.09641 A13 2.14592 -0.00000 0.00000 -0.00000 -0.00000 2.14592 A14 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07423 A15 2.06294 0.00000 0.00000 0.00001 0.00001 2.06295 A16 2.09477 -0.00000 0.00000 -0.00001 -0.00001 2.09476 A17 2.08702 -0.00000 0.00000 0.00001 0.00001 2.08702 A18 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A19 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A20 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 A21 2.14524 -0.00000 0.00000 0.00000 0.00000 2.14525 A22 2.11518 0.00000 0.00000 0.00000 0.00000 2.11519 A23 1.95246 0.00000 0.00000 0.00000 0.00000 1.95246 A24 2.21528 -0.00000 0.00000 -0.00001 -0.00001 2.21528 A25 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 A26 1.87366 -0.00000 0.00000 -0.00001 -0.00001 1.87365 A27 1.87829 -0.00000 0.00000 -0.00002 -0.00002 1.87827 A28 1.87996 -0.00000 0.00000 -0.00001 -0.00001 1.87995 A29 1.96550 0.00000 0.00000 0.00001 0.00001 1.96551 A30 1.96599 0.00000 0.00000 0.00001 0.00001 1.96601 A31 1.89645 0.00000 0.00000 0.00002 0.00002 1.89647 A32 1.90233 0.00000 0.00000 0.00000 0.00000 1.90233 A33 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A34 1.93843 -0.00000 0.00000 -0.00000 -0.00000 1.93843 A35 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A36 1.89130 -0.00000 0.00000 -0.00000 -0.00000 1.89130 A37 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A38 2.00982 0.00000 0.00000 0.00001 0.00001 2.00982 A39 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A40 2.22547 -0.00000 0.00000 -0.00001 -0.00001 2.22546 D1 0.13558 0.00000 0.00000 -0.00003 -0.00003 0.13555 D2 -3.02159 0.00000 0.00000 0.00000 0.00000 -3.02158 D3 2.42288 0.00000 0.00000 -0.00008 -0.00008 2.42281 D4 -0.73428 0.00000 0.00000 -0.00004 -0.00004 -0.73432 D5 -1.94475 -0.00000 0.00000 -0.00007 -0.00007 -1.94482 D6 1.18127 0.00000 0.00000 -0.00004 -0.00004 1.18123 D7 -0.11035 0.00000 0.00000 0.00008 0.00008 -0.11027 D8 -3.10802 0.00000 0.00000 0.00005 0.00005 -3.10797 D9 -2.35346 0.00000 0.00000 0.00013 0.00013 -2.35333 D10 0.93205 0.00000 0.00000 0.00010 0.00010 0.93215 D11 1.97186 0.00000 0.00000 0.00013 0.00013 1.97199 D12 -1.02581 0.00000 0.00000 0.00010 0.00010 -1.02571 D13 0.99554 -0.00000 0.00000 0.00006 0.00006 0.99560 D14 -2.12613 0.00000 0.00000 0.00011 0.00011 -2.12603 D15 -2.96930 -0.00000 0.00000 0.00003 0.00003 -2.96927 D16 0.19222 0.00000 0.00000 0.00007 0.00007 0.19229 D17 -0.96952 -0.00000 0.00000 0.00004 0.00004 -0.96948 D18 2.19199 0.00000 0.00000 0.00008 0.00008 2.19207 D19 -0.10022 -0.00000 0.00000 -0.00004 -0.00004 -0.10026 D20 3.09724 -0.00000 0.00000 -0.00001 -0.00001 3.09722 D21 3.05771 -0.00000 0.00000 -0.00008 -0.00008 3.05763 D22 -0.02802 -0.00000 0.00000 -0.00005 -0.00005 -0.02807 D23 0.03855 0.00000 0.00000 0.00007 0.00007 0.03862 D24 -3.08857 -0.00000 0.00000 0.00001 0.00001 -3.08857 D25 3.12469 0.00000 0.00000 0.00005 0.00005 3.12474 D26 -0.00243 -0.00000 0.00000 -0.00002 -0.00002 -0.00245 D27 -0.01492 -0.00000 0.00000 -0.00002 -0.00002 -0.01494 D28 3.11961 -0.00000 0.00000 -0.00005 -0.00005 3.11956 D29 3.11229 0.00000 0.00000 0.00004 0.00004 3.11233 D30 -0.03636 0.00000 0.00000 0.00001 0.00001 -0.03635 D31 0.05304 -0.00000 0.00000 -0.00006 -0.00006 0.05298 D32 3.04180 -0.00000 0.00000 -0.00003 -0.00003 3.04178 D33 -3.08144 0.00000 0.00000 -0.00002 -0.00002 -3.08146 D34 -0.09267 0.00000 0.00000 0.00001 0.00001 -0.09266 D35 0.30139 -0.00000 0.00000 -0.00022 -0.00022 0.30117 D36 -2.86310 -0.00000 0.00000 -0.00018 -0.00018 -2.86328 D37 -2.69103 -0.00000 0.00000 -0.00025 -0.00025 -2.69128 D38 0.42768 -0.00000 0.00000 -0.00022 -0.00022 0.42746 D39 -3.11611 0.00000 0.00000 0.00003 0.00003 -3.11608 D40 0.00099 0.00000 0.00000 0.00007 0.00007 0.00105 D41 3.13811 -0.00000 0.00000 -0.00019 -0.00019 3.13792 D42 -1.02516 -0.00000 0.00000 -0.00021 -0.00021 -1.02537 D43 1.01668 -0.00000 0.00000 -0.00020 -0.00020 1.01648 D44 3.13941 -0.00000 0.00000 -0.00002 -0.00002 3.13939 D45 -1.06145 -0.00000 0.00000 -0.00001 -0.00001 -1.06147 D46 1.05695 -0.00000 0.00000 -0.00001 -0.00001 1.05693 D47 1.07515 0.00000 0.00000 0.00001 0.00001 1.07516 D48 -3.12571 0.00000 0.00000 0.00001 0.00001 -3.12570 D49 -1.00732 0.00000 0.00000 0.00002 0.00002 -1.00730 D50 -1.07717 -0.00000 0.00000 -0.00003 -0.00003 -1.07720 D51 1.00516 -0.00000 0.00000 -0.00003 -0.00003 1.00513 D52 3.12355 -0.00000 0.00000 -0.00002 -0.00002 3.12353 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.541427D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4787 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4856 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5639 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1062 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0852 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4199 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3663 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5041 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2156 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3236 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4652 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5132 -DE/DX = 0.0 ! ! R18 R(10,15) 1.093 -DE/DX = 0.0 ! ! R19 R(10,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0941 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2165 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2164 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.3238 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.5905 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.6702 -DE/DX = 0.0 ! ! A4 A(6,1,21) 113.9976 -DE/DX = 0.0 ! ! A5 A(6,1,24) 106.4667 -DE/DX = 0.0 ! ! A6 A(21,1,24) 102.4401 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7689 -DE/DX = 0.0 ! ! A8 A(1,2,20) 117.2134 -DE/DX = 0.0 ! ! A9 A(3,2,20) 122.0115 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9616 -DE/DX = 0.0 ! ! A11 A(2,3,19) 120.8449 -DE/DX = 0.0 ! ! A12 A(4,3,19) 120.1159 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9521 -DE/DX = 0.0 ! ! A14 A(3,4,18) 118.8451 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.1978 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0213 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.5772 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.4002 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5457 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.9924 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.9133 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.191 -DE/DX = 0.0 ! ! A23 A(6,7,9) 111.8678 -DE/DX = 0.0 ! ! A24 A(8,7,9) 126.9263 -DE/DX = 0.0 ! ! A25 A(7,9,10) 116.6575 -DE/DX = 0.0 ! ! A26 A(9,10,11) 107.3528 -DE/DX = 0.0 ! ! A27 A(9,10,15) 107.6178 -DE/DX = 0.0 ! ! A28 A(9,10,16) 107.714 -DE/DX = 0.0 ! ! A29 A(11,10,15) 112.615 -DE/DX = 0.0 ! ! A30 A(11,10,16) 112.6432 -DE/DX = 0.0 ! ! A31 A(15,10,16) 108.6588 -DE/DX = 0.0 ! ! A32 A(10,11,12) 108.9955 -DE/DX = 0.0 ! ! A33 A(10,11,13) 111.0571 -DE/DX = 0.0 ! ! A34 A(10,11,14) 111.064 -DE/DX = 0.0 ! ! A35 A(12,11,13) 108.3606 -DE/DX = 0.0 ! ! A36 A(12,11,14) 108.3636 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.9216 -DE/DX = 0.0 ! ! A38 A(1,21,22) 115.1541 -DE/DX = 0.0 ! ! A39 A(1,21,23) 117.3246 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.5099 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.7682 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -173.1242 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 138.8211 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -42.0713 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -111.4258 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 67.6819 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -6.3227 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -178.0767 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -134.8434 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 53.4026 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 112.9794 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -58.7745 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 57.0403 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -121.8183 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) -170.1281 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) 11.0132 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -55.5494 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 125.5919 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.7422 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 177.4586 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 175.1937 -DE/DX = 0.0 ! ! D22 D(20,2,3,19) -1.6055 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 2.2085 -DE/DX = 0.0 ! ! D24 D(2,3,4,18) -176.9623 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) 179.0316 -DE/DX = 0.0 ! ! D26 D(19,3,4,18) -0.1392 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.8549 -DE/DX = 0.0 ! ! D28 D(3,4,5,17) 178.7407 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) 178.321 -DE/DX = 0.0 ! ! D30 D(18,4,5,17) -2.0834 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 3.039 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 174.2825 -DE/DX = 0.0 ! ! D33 D(17,5,6,1) -176.5532 -DE/DX = 0.0 ! ! D34 D(17,5,6,7) -5.3097 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) 17.2681 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) -164.0434 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -154.1844 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) 24.5041 -DE/DX = 0.0 ! ! D39 D(6,7,9,10) -178.54 -DE/DX = 0.0 ! ! D40 D(8,7,9,10) 0.0565 -DE/DX = 0.0 ! ! D41 D(7,9,10,11) 179.8006 -DE/DX = 0.0 ! ! D42 D(7,9,10,15) -58.7376 -DE/DX = 0.0 ! ! D43 D(7,9,10,16) 58.2512 -DE/DX = 0.0 ! ! D44 D(9,10,11,12) 179.8748 -DE/DX = 0.0 ! ! D45 D(9,10,11,13) -60.8168 -DE/DX = 0.0 ! ! D46 D(9,10,11,14) 60.5585 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 61.6013 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) -179.0902 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -57.7149 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -61.7173 -DE/DX = 0.0 ! ! D51 D(16,10,11,13) 57.5911 -DE/DX = 0.0 ! ! D52 D(16,10,11,14) 178.9665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011095 -0.110523 0.019830 2 6 0 0.021987 -0.189446 1.496050 3 6 0 1.197540 -0.030206 2.179884 4 6 0 2.398365 0.088787 1.453503 5 6 0 2.445011 0.097034 0.034400 6 6 0 1.292525 -0.031202 -0.688209 7 6 0 1.249131 0.093665 -2.186533 8 8 0 0.233767 0.435985 -2.760596 9 8 0 2.420464 -0.181048 -2.738259 10 6 0 2.505259 -0.059228 -4.195873 11 6 0 3.920965 -0.412597 -4.596701 12 1 0 4.013879 -0.332281 -5.684464 13 1 0 4.641723 0.270930 -4.137806 14 1 0 4.168222 -1.437559 -4.304366 15 1 0 1.764490 -0.736819 -4.628130 16 1 0 2.236826 0.966783 -4.460006 17 1 0 3.397459 0.212026 -0.468600 18 1 0 3.334896 0.164861 1.998209 19 1 0 1.216786 -0.047065 3.262972 20 1 0 -0.920684 -0.362400 2.005014 21 7 0 -0.960001 -1.231227 -0.518247 22 8 0 -2.097068 -1.196946 -0.087296 23 8 0 -0.485083 -2.041308 -1.291438 24 1 0 -0.563729 0.812911 -0.236283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478698 0.000000 3 C 2.476505 1.369275 0.000000 4 C 2.810808 2.392990 1.408463 0.000000 5 C 2.464903 2.844211 2.485050 1.419893 0.000000 6 C 1.485610 2.531856 2.869666 2.413341 1.366321 7 C 2.549099 3.891973 4.368478 3.817149 2.522437 8 O 2.844187 4.307557 5.055149 4.750228 3.580013 9 O 3.677569 4.866430 5.070150 4.200497 2.786678 10 C 4.909870 6.211408 6.508552 5.652326 4.233587 11 C 6.071631 7.236950 7.313369 6.258967 4.887255 12 H 6.984881 8.216775 8.358886 7.330604 5.945676 13 H 6.251412 7.300290 7.201824 6.027318 4.718377 14 H 6.158440 7.238361 7.269875 6.214111 4.914196 15 H 5.014827 6.390736 6.868026 6.170063 4.785144 16 H 5.126662 6.458868 6.794279 5.980515 4.582520 17 H 3.458445 3.926174 3.451490 2.169760 1.083231 18 H 3.896855 3.369432 2.153914 1.086086 2.157091 19 H 3.468384 2.137717 1.083391 2.165355 3.457308 20 H 2.198124 1.085166 2.151234 3.394675 3.927124 21 N 1.563946 2.471234 3.657505 4.112038 3.696459 22 O 2.354374 2.830624 4.166033 4.923016 4.724371 23 O 2.381600 3.384760 4.350382 4.515117 3.862098 24 H 1.106223 2.085368 3.106570 3.486221 3.104556 6 7 8 9 10 6 C 0.000000 7 C 1.504144 0.000000 8 O 2.373609 1.215605 0.000000 9 O 2.344655 1.323590 2.272195 0.000000 10 C 3.711498 2.374590 2.732202 1.465151 0.000000 11 C 4.725512 3.633718 4.205567 2.399776 1.513194 12 H 5.697278 4.478926 4.840297 3.352904 2.136913 13 H 4.817481 3.917724 4.621041 2.664020 2.162604 14 H 4.829499 3.918029 4.623129 2.661985 2.162640 15 H 4.030337 2.629960 2.684448 2.076245 1.093029 16 H 4.014240 2.628032 2.679922 2.077414 1.092941 17 H 2.130290 2.753292 3.913100 2.502075 3.842157 18 H 3.380320 4.676276 5.686540 4.836318 6.253413 19 H 3.951939 5.451418 6.122339 6.122219 7.569325 20 H 3.501633 4.741852 4.968020 5.804722 7.090839 21 N 2.557894 3.069004 3.038554 4.178382 5.187152 22 O 3.634473 4.155662 3.904586 5.335518 6.273454 23 O 2.750327 2.892543 2.968527 3.741131 4.615899 24 H 2.088647 2.758125 2.673992 4.019111 5.085044 11 12 13 14 15 11 C 0.000000 12 H 1.094674 0.000000 13 H 1.094206 1.774881 0.000000 14 H 1.094140 1.774861 1.780696 0.000000 15 H 2.180937 2.517785 3.087789 2.524635 0.000000 16 H 2.181214 2.518885 2.524194 3.087940 1.775844 17 H 4.207783 5.280292 3.874885 4.245975 4.568215 18 H 6.646035 7.728625 6.274530 6.556267 6.869321 19 H 8.319895 9.378789 8.161055 8.240695 7.940103 20 H 8.186985 9.136678 8.311180 8.176870 7.165818 21 N 6.413094 7.227544 6.836446 6.377769 4.955646 22 O 7.560864 8.331843 7.998287 7.556152 5.978505 23 O 5.743755 6.516142 6.303363 5.576333 4.230341 24 H 6.373978 7.207541 6.527814 6.633647 5.206783 16 17 18 19 20 16 H 0.000000 17 H 4.224695 0.000000 18 H 6.599801 2.468053 0.000000 19 H 7.855746 4.329791 2.476071 0.000000 20 H 7.316630 5.009500 4.288125 2.500135 0.000000 21 N 5.530679 4.590523 5.169890 4.520869 2.668942 22 O 6.525714 5.685106 5.975792 4.850582 2.541280 23 O 5.147544 4.563848 5.502836 5.255094 3.724926 24 H 5.070169 4.013234 4.540066 4.019276 2.555814 21 22 23 24 21 N 0.000000 22 O 1.216477 0.000000 23 O 1.216389 2.182064 0.000000 24 H 2.101199 2.532361 3.044028 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.494136 -0.188198 -0.414900 2 6 0 -2.732212 0.589827 -0.194920 3 6 0 -2.680323 1.938572 0.035534 4 6 0 -1.423692 2.557575 0.182101 5 6 0 -0.196807 1.853911 0.056773 6 6 0 -0.201557 0.512067 -0.200648 7 6 0 1.052966 -0.273017 -0.469469 8 8 0 1.027183 -1.295367 -1.126607 9 8 0 2.119002 0.303888 0.062168 10 6 0 3.406449 -0.357558 -0.165077 11 6 0 4.468163 0.473115 0.522310 12 1 0 5.443835 0.000395 0.370945 13 1 0 4.506815 1.484323 0.106076 14 1 0 4.280355 0.539223 1.598182 15 1 0 3.335094 -1.369256 0.242463 16 1 0 3.559278 -0.425638 -1.245137 17 1 0 0.739392 2.388951 0.159990 18 1 0 -1.385782 3.617864 0.414335 19 1 0 -3.588509 2.516812 0.156248 20 1 0 -3.672301 0.049606 -0.239410 21 7 0 -1.616200 -1.546496 0.350643 22 8 0 -2.578465 -2.226199 0.047550 23 8 0 -0.766823 -1.795467 1.185014 24 1 0 -1.505058 -0.509414 -1.473404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0960601 0.4833415 0.3649703 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23827 -19.23702 -19.22834 -19.17894 -14.62785 Alpha occ. eigenvalues -- -10.36380 -10.31975 -10.30858 -10.30566 -10.30479 Alpha occ. eigenvalues -- -10.27333 -10.26962 -10.26020 -10.18974 -1.28164 Alpha occ. eigenvalues -- -1.14122 -1.11406 -1.05567 -0.95054 -0.86192 Alpha occ. eigenvalues -- -0.84893 -0.79270 -0.74916 -0.70273 -0.67425 Alpha occ. eigenvalues -- -0.65201 -0.61139 -0.59634 -0.59252 -0.57553 Alpha occ. eigenvalues -- -0.56402 -0.54723 -0.52795 -0.52237 -0.51213 Alpha occ. eigenvalues -- -0.49942 -0.49172 -0.45432 -0.44144 -0.43176 Alpha occ. eigenvalues -- -0.41739 -0.40682 -0.40131 -0.37888 -0.37415 Alpha occ. eigenvalues -- -0.36122 -0.35085 -0.34759 -0.33548 -0.32983 Alpha occ. eigenvalues -- -0.31718 Alpha virt. eigenvalues -- -0.19475 -0.10972 -0.08693 0.00019 0.01396 Alpha virt. eigenvalues -- 0.05268 0.08803 0.09681 0.10115 0.11278 Alpha virt. eigenvalues -- 0.12343 0.13837 0.14553 0.14674 0.15920 Alpha virt. eigenvalues -- 0.16961 0.17796 0.19053 0.20164 0.21034 Alpha virt. eigenvalues -- 0.22460 0.23194 0.25200 0.26663 0.30802 Alpha virt. eigenvalues -- 0.33738 0.35781 0.40630 0.42220 0.45872 Alpha virt. eigenvalues -- 0.46434 0.48452 0.48742 0.50473 0.51269 Alpha virt. eigenvalues -- 0.51539 0.52975 0.53516 0.53978 0.54262 Alpha virt. eigenvalues -- 0.54501 0.56794 0.57415 0.58087 0.59838 Alpha virt. eigenvalues -- 0.61854 0.63061 0.64578 0.67263 0.67622 Alpha virt. eigenvalues -- 0.70406 0.72917 0.73337 0.75172 0.77108 Alpha virt. eigenvalues -- 0.77489 0.78061 0.78560 0.79457 0.80692 Alpha virt. eigenvalues -- 0.82985 0.83836 0.84710 0.87475 0.87783 Alpha virt. eigenvalues -- 0.88318 0.90166 0.90494 0.90957 0.93018 Alpha virt. eigenvalues -- 0.94575 0.95216 0.96719 0.97649 0.99728 Alpha virt. eigenvalues -- 1.00935 1.01981 1.04745 1.06741 1.09143 Alpha virt. eigenvalues -- 1.09902 1.12649 1.14722 1.16709 1.18425 Alpha virt. eigenvalues -- 1.25451 1.26130 1.27638 1.28522 1.32339 Alpha virt. eigenvalues -- 1.35147 1.36370 1.38284 1.39455 1.39921 Alpha virt. eigenvalues -- 1.42273 1.46599 1.47069 1.49080 1.52552 Alpha virt. eigenvalues -- 1.56381 1.59485 1.62213 1.64518 1.67212 Alpha virt. eigenvalues -- 1.68298 1.71417 1.72702 1.75345 1.76022 Alpha virt. eigenvalues -- 1.78053 1.79572 1.81541 1.81937 1.83991 Alpha virt. eigenvalues -- 1.87418 1.88422 1.89368 1.92669 1.93285 Alpha virt. eigenvalues -- 1.94238 1.94718 1.95715 1.99134 2.00961 Alpha virt. eigenvalues -- 2.02180 2.04346 2.09221 2.10114 2.11286 Alpha virt. eigenvalues -- 2.11974 2.12799 2.14566 2.15846 2.18651 Alpha virt. eigenvalues -- 2.22351 2.27612 2.29095 2.29473 2.31784 Alpha virt. eigenvalues -- 2.35606 2.39151 2.45114 2.48705 2.50045 Alpha virt. eigenvalues -- 2.52580 2.53504 2.53999 2.57049 2.60242 Alpha virt. eigenvalues -- 2.63303 2.65425 2.67132 2.69655 2.76592 Alpha virt. eigenvalues -- 2.77749 2.79872 2.81722 2.87379 2.90820 Alpha virt. eigenvalues -- 2.93591 3.02869 3.10160 3.13627 3.27272 Alpha virt. eigenvalues -- 3.62005 3.77613 3.81653 3.99535 3.99744 Alpha virt. eigenvalues -- 4.06809 4.12545 4.17909 4.25173 4.34432 Alpha virt. eigenvalues -- 4.37925 4.40402 4.49211 4.64584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.412796 0.329850 -0.033973 -0.038563 -0.039068 0.280487 2 C 0.329850 4.934185 0.543655 -0.011721 -0.028129 -0.036388 3 C -0.033973 0.543655 4.817569 0.486199 -0.041755 -0.021324 4 C -0.038563 -0.011721 0.486199 4.873620 0.434913 -0.003400 5 C -0.039068 -0.028129 -0.041755 0.434913 4.927872 0.534086 6 C 0.280487 -0.036388 -0.021324 -0.003400 0.534086 5.044249 7 C -0.042408 0.004334 0.000085 0.004017 -0.029290 0.323987 8 O 0.010506 0.000787 -0.000020 -0.000073 0.002522 -0.087264 9 O 0.003694 -0.000004 -0.000005 0.000410 0.004260 -0.100284 10 C -0.000132 0.000000 0.000000 -0.000001 -0.000288 0.006575 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000059 -0.000119 12 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000005 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.000027 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000014 15 H 0.000007 -0.000000 -0.000000 0.000001 0.000067 -0.000300 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000213 17 H 0.004570 -0.000210 0.003799 -0.032865 0.368136 -0.039754 18 H 0.000285 0.004485 -0.033646 0.361347 -0.031139 0.003657 19 H 0.004501 -0.036946 0.373824 -0.034195 0.003844 -0.000089 20 H -0.040024 0.354470 -0.020128 0.003641 0.000338 0.003097 21 N 0.186821 -0.032746 0.001613 -0.000444 0.001993 -0.022792 22 O -0.096849 0.003379 0.000697 -0.000003 -0.000085 0.005530 23 O -0.094776 0.000869 -0.000040 0.000072 -0.000084 0.009182 24 H 0.330768 -0.017576 -0.001958 0.000181 -0.000842 -0.021825 7 8 9 10 11 12 1 C -0.042408 0.010506 0.003694 -0.000132 -0.000000 -0.000000 2 C 0.004334 0.000787 -0.000004 0.000000 -0.000000 0.000000 3 C 0.000085 -0.000020 -0.000005 0.000000 0.000000 0.000000 4 C 0.004017 -0.000073 0.000410 -0.000001 0.000000 0.000000 5 C -0.029290 0.002522 0.004260 -0.000288 -0.000059 0.000001 6 C 0.323987 -0.087264 -0.100284 0.006575 -0.000119 0.000005 7 C 4.273201 0.521732 0.303083 -0.016570 0.003962 -0.000036 8 O 0.521732 8.100260 -0.073662 0.000739 0.000665 0.000010 9 O 0.303083 -0.073662 8.230271 0.179692 -0.041257 0.002618 10 C -0.016570 0.000739 0.179692 4.839113 0.378376 -0.028191 11 C 0.003962 0.000665 -0.041257 0.378376 5.078604 0.369419 12 H -0.000036 0.000010 0.002618 -0.028191 0.369419 0.530120 13 H -0.000019 -0.000008 0.000271 -0.030440 0.376102 -0.024769 14 H 0.000013 -0.000008 0.000288 -0.030306 0.376058 -0.024750 15 H -0.003849 0.005034 -0.032158 0.376953 -0.035479 -0.000447 16 H -0.003349 0.004674 -0.032237 0.377236 -0.036125 -0.000440 17 H -0.006744 0.000131 0.009470 -0.000351 0.000050 -0.000001 18 H -0.000079 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 19 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000063 0.000005 0.000000 -0.000000 0.000000 -0.000000 21 N -0.004129 0.000530 -0.000100 -0.000002 0.000000 -0.000000 22 O 0.000017 -0.000165 -0.000000 0.000000 0.000000 0.000000 23 O 0.005436 -0.002596 -0.000335 -0.000033 -0.000000 -0.000000 24 H -0.001636 0.005996 0.000104 -0.000003 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000007 0.000000 0.004570 0.000285 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000210 0.004485 3 C 0.000000 0.000000 -0.000000 0.000000 0.003799 -0.033646 4 C 0.000000 -0.000000 0.000001 -0.000000 -0.032865 0.361347 5 C -0.000005 -0.000001 0.000067 -0.000003 0.368136 -0.031139 6 C -0.000027 -0.000014 -0.000300 0.000213 -0.039754 0.003657 7 C -0.000019 0.000013 -0.003849 -0.003349 -0.006744 -0.000079 8 O -0.000008 -0.000008 0.005034 0.004674 0.000131 0.000000 9 O 0.000271 0.000288 -0.032158 -0.032237 0.009470 -0.000001 10 C -0.030440 -0.030306 0.376953 0.377236 -0.000351 -0.000000 11 C 0.376102 0.376058 -0.035479 -0.036125 0.000050 -0.000000 12 H -0.024769 -0.024750 -0.000447 -0.000440 -0.000001 -0.000000 13 H 0.534716 -0.029257 0.004512 -0.005169 0.000130 -0.000000 14 H -0.029257 0.534301 -0.005152 0.004498 0.000013 0.000000 15 H 0.004512 -0.005152 0.542477 -0.040016 0.000026 -0.000000 16 H -0.005169 0.004498 -0.040016 0.542309 0.000016 -0.000000 17 H 0.000130 0.000013 0.000026 0.000016 0.454694 -0.003850 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.003850 0.441952 19 H -0.000000 0.000000 0.000000 0.000000 -0.000067 -0.004024 20 H 0.000000 0.000000 0.000000 -0.000000 0.000008 -0.000098 21 N -0.000000 -0.000000 0.000003 -0.000000 -0.000024 0.000001 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 O 0.000000 0.000000 0.000020 0.000001 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000002 0.000001 -0.000127 0.000013 19 20 21 22 23 24 1 C 0.004501 -0.040024 0.186821 -0.096849 -0.094776 0.330768 2 C -0.036946 0.354470 -0.032746 0.003379 0.000869 -0.017576 3 C 0.373824 -0.020128 0.001613 0.000697 -0.000040 -0.001958 4 C -0.034195 0.003641 -0.000444 -0.000003 0.000072 0.000181 5 C 0.003844 0.000338 0.001993 -0.000085 -0.000084 -0.000842 6 C -0.000089 0.003097 -0.022792 0.005530 0.009182 -0.021825 7 C 0.000002 -0.000063 -0.004129 0.000017 0.005436 -0.001636 8 O -0.000000 0.000005 0.000530 -0.000165 -0.002596 0.005996 9 O 0.000000 0.000000 -0.000100 -0.000000 -0.000335 0.000104 10 C -0.000000 -0.000000 -0.000002 0.000000 -0.000033 -0.000003 11 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -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 0.000003 0.000000 0.000020 -0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000001 17 H -0.000067 0.000008 -0.000024 0.000000 -0.000000 -0.000127 18 H -0.004024 -0.000098 0.000001 -0.000000 -0.000000 0.000013 19 H 0.455444 -0.003917 -0.000031 0.000001 0.000000 -0.000110 20 H -0.003917 0.428193 -0.004173 0.010117 0.000219 -0.000271 21 N -0.000031 -0.004173 5.785788 0.273003 0.327340 -0.019257 22 O 0.000001 0.010117 0.273003 8.219083 -0.084214 -0.000358 23 O 0.000000 0.000219 0.327340 -0.084214 8.175312 0.001106 24 H -0.000110 -0.000271 -0.019257 -0.000358 0.001106 0.389137 Mulliken charges: 1 1 C -0.178492 2 C -0.012295 3 C -0.074592 4 C -0.043137 5 C -0.107283 6 C 0.122515 7 C 0.668302 8 O -0.489796 9 O -0.454119 10 C -0.052367 11 C -0.470195 12 H 0.176461 13 H 0.173962 14 H 0.174317 15 H 0.188303 16 H 0.188391 17 H 0.242949 18 H 0.261095 19 H 0.241762 20 H 0.268587 21 N 0.506609 22 O -0.330153 23 O -0.337480 24 H 0.336658 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158166 2 C 0.256292 3 C 0.167169 4 C 0.217957 5 C 0.135665 6 C 0.122515 7 C 0.668302 8 O -0.489796 9 O -0.454119 10 C 0.324327 11 C 0.054545 21 N 0.506609 22 O -0.330153 23 O -0.337480 Electronic spatial extent (au): = 2999.8944 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6062 Y= 9.9586 Z= -0.8853 Tot= 11.0080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7433 YY= -63.0560 ZZ= -77.5047 XY= -14.6766 XZ= 2.2675 YZ= 1.4612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.0247 YY= -3.2880 ZZ= -17.7367 XY= -14.6766 XZ= 2.2675 YZ= 1.4612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4964 YYY= 64.4802 ZZZ= -1.5953 XYY= -22.0673 XXY= 31.7908 XXZ= -1.6774 XZZ= -2.9749 YZZ= -2.3396 YYZ= 6.9503 XYZ= -7.6025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2037.0214 YYYY= -822.6779 ZZZZ= -202.6156 XXXY= -124.2647 XXXZ= -6.6360 YYYX= -97.0871 YYYZ= 23.3584 ZZZX= 0.3935 ZZZY= -1.0922 XXYY= -539.8733 XXZZ= -456.5817 YYZZ= -211.6665 XXYZ= 2.9448 YYXZ= -5.2902 ZZXY= 13.5014 N-N= 8.954770168263D+02 E-N=-3.417080985682D+03 KE= 6.978237055356D+02 B after Tr= 0.015720 -0.030019 0.042340 Rot= 0.999963 0.004120 -0.002433 -0.007191 Ang= 0.99 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 C,9,B9,7,A8,6,D7,0 C,10,B10,9,A9,7,D8,0 H,11,B11,10,A10,9,D9,0 H,11,B12,10,A11,9,D10,0 H,11,B13,10,A12,9,D11,0 H,10,B14,9,A13,7,D12,0 H,10,B15,9,A14,7,D13,0 H,5,B16,6,A15,1,D14,0 H,4,B17,5,A16,6,D15,0 H,3,B18,4,A17,5,D16,0 H,2,B19,1,A18,6,D17,0 N,1,B20,2,A19,3,D18,0 O,21,B21,1,A20,2,D19,0 O,21,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.47869753 B2=1.3692746 B3=1.40846304 B4=1.41989322 B5=1.48560985 B6=1.50414417 B7=1.21560478 B8=1.32358982 B9=1.46515143 B10=1.51319373 B11=1.09467421 B12=1.09420581 B13=1.09414037 B14=1.09302905 B15=1.09294103 B16=1.08323108 B17=1.08608586 B18=1.08339058 B19=1.08516598 B20=1.56394637 B21=1.21647658 B22=1.21638927 B23=1.10622294 A1=120.76886233 A2=118.96157315 A3=122.95211407 A4=117.32378321 A5=116.99235839 A6=121.19097944 A7=111.86782907 A8=116.65748874 A9=107.35284494 A10=108.99545167 A11=111.05710251 A12=111.06398635 A13=107.6178471 A14=107.71404482 A15=120.40024987 A16=118.19781242 A17=120.11589549 A18=117.21341368 A19=108.59046107 A20=115.15405553 A21=117.32455361 A22=106.67024049 D1=-5.7422261 D2=2.20854246 D3=7.76823387 D4=-178.07668258 D5=17.26810605 D6=-164.0434257 D7=-178.54000591 D8=179.80062167 D9=179.87475904 D10=-60.81683654 D11=60.55849836 D12=-58.73758275 D13=58.25120632 D14=-176.55322281 D15=178.32100511 D16=179.03163183 D17=-173.12415028 D18=138.821084 D19=57.0403031 D20=-121.81833469 D21=-111.42576135 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H10N1O4(1+)\BESSELMAN\24-D ec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C9H10O4N(+1) ortho arenium nitration of ethyl benzoate iso mer 2\\1,1\C,-0.0110947599,-0.1105228378,0.019830464\C,0.0219865937,-0 .1894462539,1.4960496539\C,1.1975403022,-0.0302056888,2.1798835866\C,2 .3983652288,0.0887868295,1.4535032345\C,2.4450112964,0.0970340867,0.03 44003894\C,1.2925250172,-0.031202466,-0.6882093606\C,1.2491312604,0.09 36651644,-2.1865333347\O,0.2337674657,0.4359851252,-2.7605963887\O,2.4 204644713,-0.1810475466,-2.738259225\C,2.5052588347,-0.0592280206,-4.1 958732458\C,3.920964544,-0.4125966908,-4.596701386\H,4.0138791165,-0.3 32280501,-5.6844641435\H,4.6417227869,0.270929836,-4.1378055492\H,4.16 82215439,-1.4375587294,-4.3043660499\H,1.7644904577,-0.736818521,-4.62 81299231\H,2.236825793,0.9667826754,-4.4600055001\H,3.3974593808,0.212 0257364,-0.4685997496\H,3.3348963801,0.1648611037,1.9982092148\H,1.216 7862436,-0.0470650314,3.2629719947\H,-0.9206837789,-0.3624003212,2.005 013951\N,-0.9600011238,-1.2312269198,-0.5182469666\O,-2.0970680095,-1. 1969461101,-0.0872957011\O,-0.4850827344,-2.0413076229,-1.2914381679\H ,-0.5637289891,0.8129113314,-0.2362826892\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-704.2993556\RMSD=5.417e-09\RMSF=9.365e-06\Dipole=2.1023812 ,1.302059,3.5554185\Quadrupole=-6.5156184,-13.4364671,19.9520855,-0.32 57369,-3.992531,2.933445\PG=C01 [X(C9H10N1O4)]\\@ The archive entry for this job was punched. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 2 hours 5 minutes 57.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 44.4 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 11:16:04 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.chk" --------------------------------------------------------------- C9H10O4N(+1) ortho arenium nitration of ethyl benzoate isomer 2 --------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0110947599,-0.1105228378,0.019830464 C,0,0.0219865937,-0.1894462539,1.4960496539 C,0,1.1975403022,-0.0302056888,2.1798835866 C,0,2.3983652288,0.0887868295,1.4535032345 C,0,2.4450112964,0.0970340867,0.0344003894 C,0,1.2925250172,-0.031202466,-0.6882093606 C,0,1.2491312604,0.0936651644,-2.1865333347 O,0,0.2337674657,0.4359851252,-2.7605963887 O,0,2.4204644713,-0.1810475466,-2.738259225 C,0,2.5052588347,-0.0592280206,-4.1958732458 C,0,3.920964544,-0.4125966908,-4.596701386 H,0,4.0138791165,-0.332280501,-5.6844641435 H,0,4.6417227869,0.270929836,-4.1378055492 H,0,4.1682215439,-1.4375587294,-4.3043660499 H,0,1.7644904577,-0.736818521,-4.6281299231 H,0,2.236825793,0.9667826754,-4.4600055001 H,0,3.3974593808,0.2120257364,-0.4685997496 H,0,3.3348963801,0.1648611037,1.9982092148 H,0,1.2167862436,-0.0470650314,3.2629719947 H,0,-0.9206837789,-0.3624003212,2.005013951 N,0,-0.9600011238,-1.2312269198,-0.5182469666 O,0,-2.0970680095,-1.1969461101,-0.0872957011 O,0,-0.4850827344,-2.0413076229,-1.2914381679 H,0,-0.5637289891,0.8129113314,-0.2362826892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4787 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4856 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.5639 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1062 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3693 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4199 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3663 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5041 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.2156 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3236 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4652 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5132 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.093 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.2165 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.2164 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.3238 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.5905 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 106.6702 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 113.9976 calculate D2E/DX2 analytically ! ! A5 A(6,1,24) 106.4667 calculate D2E/DX2 analytically ! ! A6 A(21,1,24) 102.4401 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7689 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 117.2134 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 122.0115 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.9616 calculate D2E/DX2 analytically ! ! A11 A(2,3,19) 120.8449 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 120.1159 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.9521 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 118.8451 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 118.1978 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0213 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 119.5772 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 120.4002 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.5457 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.9924 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.9133 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.191 calculate D2E/DX2 analytically ! ! A23 A(6,7,9) 111.8678 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 126.9263 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 116.6575 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 107.3528 calculate D2E/DX2 analytically ! ! A27 A(9,10,15) 107.6178 calculate D2E/DX2 analytically ! ! A28 A(9,10,16) 107.714 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 112.615 calculate D2E/DX2 analytically ! ! A30 A(11,10,16) 112.6432 calculate D2E/DX2 analytically ! ! A31 A(15,10,16) 108.6588 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 108.9955 calculate D2E/DX2 analytically ! ! A33 A(10,11,13) 111.0571 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 111.064 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 108.3606 calculate D2E/DX2 analytically ! ! A36 A(12,11,14) 108.3636 calculate D2E/DX2 analytically ! ! A37 A(13,11,14) 108.9216 calculate D2E/DX2 analytically ! ! A38 A(1,21,22) 115.1541 calculate D2E/DX2 analytically ! ! A39 A(1,21,23) 117.3246 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 127.5099 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.7682 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -173.1242 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 138.8211 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,20) -42.0713 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -111.4258 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,20) 67.6819 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -6.3227 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -178.0767 calculate D2E/DX2 analytically ! ! D9 D(21,1,6,5) -134.8434 calculate D2E/DX2 analytically ! ! D10 D(21,1,6,7) 53.4026 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,5) 112.9794 calculate D2E/DX2 analytically ! ! D12 D(24,1,6,7) -58.7745 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) 57.0403 calculate D2E/DX2 analytically ! ! D14 D(2,1,21,23) -121.8183 calculate D2E/DX2 analytically ! ! D15 D(6,1,21,22) -170.1281 calculate D2E/DX2 analytically ! ! D16 D(6,1,21,23) 11.0132 calculate D2E/DX2 analytically ! ! D17 D(24,1,21,22) -55.5494 calculate D2E/DX2 analytically ! ! D18 D(24,1,21,23) 125.5919 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -5.7422 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,19) 177.4586 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,4) 175.1937 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,19) -1.6055 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 2.2085 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,18) -176.9623 calculate D2E/DX2 analytically ! ! D25 D(19,3,4,5) 179.0316 calculate D2E/DX2 analytically ! ! D26 D(19,3,4,18) -0.1392 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.8549 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,17) 178.7407 calculate D2E/DX2 analytically ! ! D29 D(18,4,5,6) 178.321 calculate D2E/DX2 analytically ! ! D30 D(18,4,5,17) -2.0834 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 3.039 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 174.2825 calculate D2E/DX2 analytically ! ! D33 D(17,5,6,1) -176.5532 calculate D2E/DX2 analytically ! ! D34 D(17,5,6,7) -5.3097 calculate D2E/DX2 analytically ! ! D35 D(1,6,7,8) 17.2681 calculate D2E/DX2 analytically ! ! D36 D(1,6,7,9) -164.0434 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -154.1844 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,9) 24.5041 calculate D2E/DX2 analytically ! ! D39 D(6,7,9,10) -178.54 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,10) 0.0565 calculate D2E/DX2 analytically ! ! D41 D(7,9,10,11) 179.8006 calculate D2E/DX2 analytically ! ! D42 D(7,9,10,15) -58.7376 calculate D2E/DX2 analytically ! ! D43 D(7,9,10,16) 58.2512 calculate D2E/DX2 analytically ! ! D44 D(9,10,11,12) 179.8748 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,13) -60.8168 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,14) 60.5585 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,12) 61.6013 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,13) -179.0902 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) -57.7149 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -61.7173 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,13) 57.5911 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,14) 178.9665 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 -0.011095 -0.110523 0.019830 2 6 0 0.021987 -0.189446 1.496050 3 6 0 1.197540 -0.030206 2.179884 4 6 0 2.398365 0.088787 1.453503 5 6 0 2.445011 0.097034 0.034400 6 6 0 1.292525 -0.031202 -0.688209 7 6 0 1.249131 0.093665 -2.186533 8 8 0 0.233767 0.435985 -2.760596 9 8 0 2.420464 -0.181048 -2.738259 10 6 0 2.505259 -0.059228 -4.195873 11 6 0 3.920965 -0.412597 -4.596701 12 1 0 4.013879 -0.332281 -5.684464 13 1 0 4.641723 0.270930 -4.137806 14 1 0 4.168222 -1.437559 -4.304366 15 1 0 1.764490 -0.736819 -4.628130 16 1 0 2.236826 0.966783 -4.460006 17 1 0 3.397459 0.212026 -0.468600 18 1 0 3.334896 0.164861 1.998209 19 1 0 1.216786 -0.047065 3.262972 20 1 0 -0.920684 -0.362400 2.005014 21 7 0 -0.960001 -1.231227 -0.518247 22 8 0 -2.097068 -1.196946 -0.087296 23 8 0 -0.485083 -2.041308 -1.291438 24 1 0 -0.563729 0.812911 -0.236283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478698 0.000000 3 C 2.476505 1.369275 0.000000 4 C 2.810808 2.392990 1.408463 0.000000 5 C 2.464903 2.844211 2.485050 1.419893 0.000000 6 C 1.485610 2.531856 2.869666 2.413341 1.366321 7 C 2.549099 3.891973 4.368478 3.817149 2.522437 8 O 2.844187 4.307557 5.055149 4.750228 3.580013 9 O 3.677569 4.866430 5.070150 4.200497 2.786678 10 C 4.909870 6.211408 6.508552 5.652326 4.233587 11 C 6.071631 7.236950 7.313369 6.258967 4.887255 12 H 6.984881 8.216775 8.358886 7.330604 5.945676 13 H 6.251412 7.300290 7.201824 6.027318 4.718377 14 H 6.158440 7.238361 7.269875 6.214111 4.914196 15 H 5.014827 6.390736 6.868026 6.170063 4.785144 16 H 5.126662 6.458868 6.794279 5.980515 4.582520 17 H 3.458445 3.926174 3.451490 2.169760 1.083231 18 H 3.896855 3.369432 2.153914 1.086086 2.157091 19 H 3.468384 2.137717 1.083391 2.165355 3.457308 20 H 2.198124 1.085166 2.151234 3.394675 3.927124 21 N 1.563946 2.471234 3.657505 4.112038 3.696459 22 O 2.354374 2.830624 4.166033 4.923016 4.724371 23 O 2.381600 3.384760 4.350382 4.515117 3.862098 24 H 1.106223 2.085368 3.106570 3.486221 3.104556 6 7 8 9 10 6 C 0.000000 7 C 1.504144 0.000000 8 O 2.373609 1.215605 0.000000 9 O 2.344655 1.323590 2.272195 0.000000 10 C 3.711498 2.374590 2.732202 1.465151 0.000000 11 C 4.725512 3.633718 4.205567 2.399776 1.513194 12 H 5.697278 4.478926 4.840297 3.352904 2.136913 13 H 4.817481 3.917724 4.621041 2.664020 2.162604 14 H 4.829499 3.918029 4.623129 2.661985 2.162640 15 H 4.030337 2.629960 2.684448 2.076245 1.093029 16 H 4.014240 2.628032 2.679922 2.077414 1.092941 17 H 2.130290 2.753292 3.913100 2.502075 3.842157 18 H 3.380320 4.676276 5.686540 4.836318 6.253413 19 H 3.951939 5.451418 6.122339 6.122219 7.569325 20 H 3.501633 4.741852 4.968020 5.804722 7.090839 21 N 2.557894 3.069004 3.038554 4.178382 5.187152 22 O 3.634473 4.155662 3.904586 5.335518 6.273454 23 O 2.750327 2.892543 2.968527 3.741131 4.615899 24 H 2.088647 2.758125 2.673992 4.019111 5.085044 11 12 13 14 15 11 C 0.000000 12 H 1.094674 0.000000 13 H 1.094206 1.774881 0.000000 14 H 1.094140 1.774861 1.780696 0.000000 15 H 2.180937 2.517785 3.087789 2.524635 0.000000 16 H 2.181214 2.518885 2.524194 3.087940 1.775844 17 H 4.207783 5.280292 3.874885 4.245975 4.568215 18 H 6.646035 7.728625 6.274530 6.556267 6.869321 19 H 8.319895 9.378789 8.161055 8.240695 7.940103 20 H 8.186985 9.136678 8.311180 8.176870 7.165818 21 N 6.413094 7.227544 6.836446 6.377769 4.955646 22 O 7.560864 8.331843 7.998287 7.556152 5.978505 23 O 5.743755 6.516142 6.303363 5.576333 4.230341 24 H 6.373978 7.207541 6.527814 6.633647 5.206783 16 17 18 19 20 16 H 0.000000 17 H 4.224695 0.000000 18 H 6.599801 2.468053 0.000000 19 H 7.855746 4.329791 2.476071 0.000000 20 H 7.316630 5.009500 4.288125 2.500135 0.000000 21 N 5.530679 4.590523 5.169890 4.520869 2.668942 22 O 6.525714 5.685106 5.975792 4.850582 2.541280 23 O 5.147544 4.563848 5.502836 5.255094 3.724926 24 H 5.070169 4.013234 4.540066 4.019276 2.555814 21 22 23 24 21 N 0.000000 22 O 1.216477 0.000000 23 O 1.216389 2.182064 0.000000 24 H 2.101199 2.532361 3.044028 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 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 -1.494136 -0.188198 -0.414900 2 6 0 -2.732212 0.589827 -0.194920 3 6 0 -2.680323 1.938572 0.035534 4 6 0 -1.423692 2.557575 0.182101 5 6 0 -0.196807 1.853911 0.056773 6 6 0 -0.201557 0.512067 -0.200648 7 6 0 1.052966 -0.273017 -0.469469 8 8 0 1.027183 -1.295367 -1.126607 9 8 0 2.119002 0.303888 0.062168 10 6 0 3.406449 -0.357558 -0.165077 11 6 0 4.468163 0.473115 0.522310 12 1 0 5.443835 0.000395 0.370945 13 1 0 4.506815 1.484323 0.106076 14 1 0 4.280355 0.539223 1.598182 15 1 0 3.335094 -1.369256 0.242463 16 1 0 3.559278 -0.425638 -1.245137 17 1 0 0.739392 2.388951 0.159990 18 1 0 -1.385782 3.617864 0.414335 19 1 0 -3.588509 2.516812 0.156248 20 1 0 -3.672301 0.049606 -0.239410 21 7 0 -1.616200 -1.546496 0.350643 22 8 0 -2.578465 -2.226199 0.047550 23 8 0 -0.766823 -1.795467 1.185014 24 1 0 -1.505058 -0.509414 -1.473404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0960601 0.4833415 0.3649703 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 895.4770168263 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556324/Gau-6886.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= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1967 1410. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1616 292. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.299355621 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 230 NOA= 51 NOB= 51 NVA= 179 NVB= 179 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=365566241. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.22D-14 1.33D-09 XBig12= 1.99D+02 7.91D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.22D-14 1.33D-09 XBig12= 7.63D+01 3.65D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 5.53D-01 1.14D-01. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 1.94D-03 5.97D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 3.74D-06 2.21D-04. 58 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 3.98D-09 5.19D-06. 12 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 3.05D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 1.22D-14 1.33D-09 XBig12= 2.28D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 75 vectors. Isotropic polarizability for W= 0.000000 149.16 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23827 -19.23702 -19.22834 -19.17894 -14.62785 Alpha occ. eigenvalues -- -10.36380 -10.31975 -10.30858 -10.30566 -10.30479 Alpha occ. eigenvalues -- -10.27333 -10.26962 -10.26020 -10.18974 -1.28164 Alpha occ. eigenvalues -- -1.14122 -1.11406 -1.05567 -0.95054 -0.86192 Alpha occ. eigenvalues -- -0.84893 -0.79270 -0.74916 -0.70273 -0.67425 Alpha occ. eigenvalues -- -0.65201 -0.61139 -0.59634 -0.59252 -0.57553 Alpha occ. eigenvalues -- -0.56402 -0.54723 -0.52795 -0.52237 -0.51213 Alpha occ. eigenvalues -- -0.49942 -0.49172 -0.45432 -0.44144 -0.43176 Alpha occ. eigenvalues -- -0.41739 -0.40682 -0.40131 -0.37888 -0.37415 Alpha occ. eigenvalues -- -0.36122 -0.35085 -0.34759 -0.33548 -0.32983 Alpha occ. eigenvalues -- -0.31718 Alpha virt. eigenvalues -- -0.19475 -0.10972 -0.08693 0.00019 0.01396 Alpha virt. eigenvalues -- 0.05268 0.08803 0.09681 0.10115 0.11278 Alpha virt. eigenvalues -- 0.12343 0.13837 0.14553 0.14674 0.15920 Alpha virt. eigenvalues -- 0.16961 0.17796 0.19053 0.20164 0.21034 Alpha virt. eigenvalues -- 0.22460 0.23194 0.25200 0.26663 0.30802 Alpha virt. eigenvalues -- 0.33738 0.35781 0.40630 0.42220 0.45872 Alpha virt. eigenvalues -- 0.46434 0.48452 0.48742 0.50473 0.51269 Alpha virt. eigenvalues -- 0.51539 0.52975 0.53516 0.53978 0.54262 Alpha virt. eigenvalues -- 0.54501 0.56794 0.57415 0.58087 0.59838 Alpha virt. eigenvalues -- 0.61854 0.63061 0.64578 0.67263 0.67622 Alpha virt. eigenvalues -- 0.70406 0.72917 0.73337 0.75172 0.77108 Alpha virt. eigenvalues -- 0.77489 0.78061 0.78560 0.79457 0.80692 Alpha virt. eigenvalues -- 0.82985 0.83836 0.84710 0.87475 0.87783 Alpha virt. eigenvalues -- 0.88318 0.90166 0.90494 0.90957 0.93018 Alpha virt. eigenvalues -- 0.94575 0.95216 0.96719 0.97649 0.99728 Alpha virt. eigenvalues -- 1.00935 1.01981 1.04745 1.06741 1.09143 Alpha virt. eigenvalues -- 1.09902 1.12649 1.14722 1.16709 1.18425 Alpha virt. eigenvalues -- 1.25451 1.26130 1.27638 1.28522 1.32339 Alpha virt. eigenvalues -- 1.35147 1.36370 1.38284 1.39455 1.39921 Alpha virt. eigenvalues -- 1.42273 1.46599 1.47069 1.49080 1.52552 Alpha virt. eigenvalues -- 1.56381 1.59485 1.62213 1.64518 1.67212 Alpha virt. eigenvalues -- 1.68298 1.71417 1.72702 1.75345 1.76022 Alpha virt. eigenvalues -- 1.78053 1.79572 1.81541 1.81937 1.83991 Alpha virt. eigenvalues -- 1.87418 1.88422 1.89368 1.92669 1.93285 Alpha virt. eigenvalues -- 1.94238 1.94718 1.95715 1.99134 2.00961 Alpha virt. eigenvalues -- 2.02180 2.04346 2.09221 2.10114 2.11286 Alpha virt. eigenvalues -- 2.11974 2.12799 2.14566 2.15846 2.18651 Alpha virt. eigenvalues -- 2.22351 2.27612 2.29095 2.29473 2.31784 Alpha virt. eigenvalues -- 2.35606 2.39151 2.45114 2.48705 2.50045 Alpha virt. eigenvalues -- 2.52580 2.53504 2.53999 2.57049 2.60242 Alpha virt. eigenvalues -- 2.63303 2.65425 2.67132 2.69655 2.76592 Alpha virt. eigenvalues -- 2.77749 2.79872 2.81722 2.87379 2.90820 Alpha virt. eigenvalues -- 2.93591 3.02869 3.10160 3.13627 3.27272 Alpha virt. eigenvalues -- 3.62005 3.77613 3.81653 3.99535 3.99744 Alpha virt. eigenvalues -- 4.06809 4.12545 4.17909 4.25173 4.34432 Alpha virt. eigenvalues -- 4.37925 4.40402 4.49211 4.64584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.412796 0.329850 -0.033973 -0.038563 -0.039068 0.280487 2 C 0.329850 4.934185 0.543655 -0.011721 -0.028129 -0.036388 3 C -0.033973 0.543655 4.817569 0.486199 -0.041755 -0.021324 4 C -0.038563 -0.011721 0.486199 4.873620 0.434913 -0.003400 5 C -0.039068 -0.028129 -0.041755 0.434913 4.927873 0.534086 6 C 0.280487 -0.036388 -0.021324 -0.003400 0.534086 5.044248 7 C -0.042408 0.004334 0.000085 0.004017 -0.029290 0.323987 8 O 0.010506 0.000787 -0.000020 -0.000073 0.002522 -0.087264 9 O 0.003694 -0.000004 -0.000005 0.000410 0.004260 -0.100284 10 C -0.000132 0.000000 0.000000 -0.000001 -0.000288 0.006575 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000059 -0.000119 12 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000005 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.000027 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000014 15 H 0.000007 -0.000000 -0.000000 0.000001 0.000067 -0.000300 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000213 17 H 0.004570 -0.000210 0.003799 -0.032865 0.368136 -0.039754 18 H 0.000285 0.004485 -0.033646 0.361347 -0.031139 0.003657 19 H 0.004501 -0.036946 0.373824 -0.034195 0.003844 -0.000089 20 H -0.040024 0.354470 -0.020128 0.003641 0.000338 0.003097 21 N 0.186821 -0.032746 0.001613 -0.000444 0.001993 -0.022792 22 O -0.096849 0.003379 0.000697 -0.000003 -0.000085 0.005530 23 O -0.094776 0.000869 -0.000040 0.000072 -0.000084 0.009182 24 H 0.330768 -0.017576 -0.001958 0.000181 -0.000842 -0.021825 7 8 9 10 11 12 1 C -0.042408 0.010506 0.003694 -0.000132 -0.000000 -0.000000 2 C 0.004334 0.000787 -0.000004 0.000000 -0.000000 0.000000 3 C 0.000085 -0.000020 -0.000005 0.000000 0.000000 0.000000 4 C 0.004017 -0.000073 0.000410 -0.000001 0.000000 0.000000 5 C -0.029290 0.002522 0.004260 -0.000288 -0.000059 0.000001 6 C 0.323987 -0.087264 -0.100284 0.006575 -0.000119 0.000005 7 C 4.273201 0.521732 0.303084 -0.016570 0.003962 -0.000036 8 O 0.521732 8.100261 -0.073662 0.000739 0.000665 0.000010 9 O 0.303084 -0.073662 8.230270 0.179692 -0.041257 0.002618 10 C -0.016570 0.000739 0.179692 4.839113 0.378376 -0.028191 11 C 0.003962 0.000665 -0.041257 0.378376 5.078604 0.369419 12 H -0.000036 0.000010 0.002618 -0.028191 0.369419 0.530120 13 H -0.000019 -0.000008 0.000271 -0.030440 0.376102 -0.024769 14 H 0.000013 -0.000008 0.000288 -0.030306 0.376058 -0.024750 15 H -0.003849 0.005034 -0.032158 0.376953 -0.035479 -0.000447 16 H -0.003349 0.004674 -0.032237 0.377236 -0.036125 -0.000440 17 H -0.006744 0.000131 0.009470 -0.000351 0.000050 -0.000001 18 H -0.000079 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 19 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000063 0.000005 0.000000 -0.000000 0.000000 -0.000000 21 N -0.004129 0.000530 -0.000100 -0.000002 0.000000 -0.000000 22 O 0.000017 -0.000165 -0.000000 0.000000 0.000000 0.000000 23 O 0.005436 -0.002596 -0.000335 -0.000033 -0.000000 -0.000000 24 H -0.001636 0.005996 0.000104 -0.000003 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000007 0.000000 0.004570 0.000285 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000210 0.004485 3 C 0.000000 0.000000 -0.000000 0.000000 0.003799 -0.033646 4 C 0.000000 -0.000000 0.000001 -0.000000 -0.032865 0.361347 5 C -0.000005 -0.000001 0.000067 -0.000003 0.368136 -0.031139 6 C -0.000027 -0.000014 -0.000300 0.000213 -0.039754 0.003657 7 C -0.000019 0.000013 -0.003849 -0.003349 -0.006744 -0.000079 8 O -0.000008 -0.000008 0.005034 0.004674 0.000131 0.000000 9 O 0.000271 0.000288 -0.032158 -0.032237 0.009470 -0.000001 10 C -0.030440 -0.030306 0.376953 0.377236 -0.000351 -0.000000 11 C 0.376102 0.376058 -0.035479 -0.036125 0.000050 -0.000000 12 H -0.024769 -0.024750 -0.000447 -0.000440 -0.000001 -0.000000 13 H 0.534716 -0.029257 0.004512 -0.005169 0.000130 -0.000000 14 H -0.029257 0.534301 -0.005152 0.004498 0.000013 0.000000 15 H 0.004512 -0.005152 0.542477 -0.040016 0.000026 -0.000000 16 H -0.005169 0.004498 -0.040016 0.542309 0.000016 -0.000000 17 H 0.000130 0.000013 0.000026 0.000016 0.454694 -0.003850 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.003850 0.441952 19 H -0.000000 0.000000 0.000000 0.000000 -0.000067 -0.004024 20 H 0.000000 0.000000 0.000000 -0.000000 0.000008 -0.000098 21 N -0.000000 -0.000000 0.000003 -0.000000 -0.000024 0.000001 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 O 0.000000 0.000000 0.000020 0.000001 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000002 0.000001 -0.000127 0.000013 19 20 21 22 23 24 1 C 0.004501 -0.040024 0.186821 -0.096849 -0.094776 0.330768 2 C -0.036946 0.354470 -0.032746 0.003379 0.000869 -0.017576 3 C 0.373824 -0.020128 0.001613 0.000697 -0.000040 -0.001958 4 C -0.034195 0.003641 -0.000444 -0.000003 0.000072 0.000181 5 C 0.003844 0.000338 0.001993 -0.000085 -0.000084 -0.000842 6 C -0.000089 0.003097 -0.022792 0.005530 0.009182 -0.021825 7 C 0.000002 -0.000063 -0.004129 0.000017 0.005436 -0.001636 8 O -0.000000 0.000005 0.000530 -0.000165 -0.002596 0.005996 9 O 0.000000 0.000000 -0.000100 -0.000000 -0.000335 0.000104 10 C -0.000000 -0.000000 -0.000002 0.000000 -0.000033 -0.000003 11 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -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 0.000003 0.000000 0.000020 -0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000001 17 H -0.000067 0.000008 -0.000024 0.000000 -0.000000 -0.000127 18 H -0.004024 -0.000098 0.000001 -0.000000 -0.000000 0.000013 19 H 0.455444 -0.003917 -0.000031 0.000001 0.000000 -0.000110 20 H -0.003917 0.428193 -0.004173 0.010117 0.000219 -0.000271 21 N -0.000031 -0.004173 5.785788 0.273003 0.327340 -0.019257 22 O 0.000001 0.010117 0.273003 8.219082 -0.084214 -0.000358 23 O 0.000000 0.000219 0.327340 -0.084214 8.175312 0.001106 24 H -0.000110 -0.000271 -0.019257 -0.000358 0.001106 0.389137 Mulliken charges: 1 1 C -0.178492 2 C -0.012295 3 C -0.074592 4 C -0.043138 5 C -0.107284 6 C 0.122516 7 C 0.668302 8 O -0.489796 9 O -0.454118 10 C -0.052367 11 C -0.470195 12 H 0.176461 13 H 0.173962 14 H 0.174317 15 H 0.188303 16 H 0.188391 17 H 0.242949 18 H 0.261095 19 H 0.241762 20 H 0.268587 21 N 0.506609 22 O -0.330153 23 O -0.337480 24 H 0.336658 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158166 2 C 0.256292 3 C 0.167169 4 C 0.217957 5 C 0.135665 6 C 0.122516 7 C 0.668302 8 O -0.489796 9 O -0.454118 10 C 0.324327 11 C 0.054545 21 N 0.506609 22 O -0.330153 23 O -0.337480 APT charges: 1 1 C -0.341118 2 C 0.218007 3 C -0.390747 4 C 0.773090 5 C -0.448108 6 C 0.168006 7 C 1.465663 8 O -0.869141 9 O -1.131497 10 C 0.739942 11 C 0.031024 12 H 0.000853 13 H -0.002532 14 H -0.001105 15 H -0.047641 16 H -0.054480 17 H 0.135936 18 H 0.114461 19 H 0.118239 20 H 0.138763 21 N 1.693220 22 O -0.808438 23 O -0.755973 24 H 0.253576 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.087542 2 C 0.356770 3 C -0.272508 4 C 0.887551 5 C -0.312172 6 C 0.168006 7 C 1.465663 8 O -0.869141 9 O -1.131497 10 C 0.637821 11 C 0.028240 21 N 1.693220 22 O -0.808438 23 O -0.755973 Electronic spatial extent (au): = 2999.8944 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6062 Y= 9.9586 Z= -0.8853 Tot= 11.0080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7433 YY= -63.0560 ZZ= -77.5047 XY= -14.6766 XZ= 2.2675 YZ= 1.4612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.0247 YY= -3.2880 ZZ= -17.7367 XY= -14.6766 XZ= 2.2675 YZ= 1.4612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4964 YYY= 64.4802 ZZZ= -1.5953 XYY= -22.0673 XXY= 31.7908 XXZ= -1.6774 XZZ= -2.9749 YZZ= -2.3396 YYZ= 6.9503 XYZ= -7.6025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2037.0214 YYYY= -822.6779 ZZZZ= -202.6156 XXXY= -124.2646 XXXZ= -6.6360 YYYX= -97.0871 YYYZ= 23.3584 ZZZX= 0.3935 ZZZY= -1.0922 XXYY= -539.8733 XXZZ= -456.5817 YYZZ= -211.6665 XXYZ= 2.9448 YYXZ= -5.2902 ZZXY= 13.5014 N-N= 8.954770168263D+02 E-N=-3.417080983015D+03 KE= 6.978237045656D+02 Exact polarizability: 187.242 -4.889 176.406 7.665 12.472 83.844 Approx polarizability: 224.384 2.438 230.690 20.361 25.259 113.280 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 --- -26.0101 -8.5723 -4.2035 -0.0010 -0.0008 -0.0007 Low frequencies --- 26.6288 50.4231 66.6742 Diagonal vibrational polarizability: 90.2321893 83.0427330 31.3749905 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 -- 26.0513 50.3787 66.5140 Red. masses -- 4.5839 6.0871 2.9769 Frc consts -- 0.0018 0.0091 0.0078 IR Inten -- 1.5029 0.6792 1.8511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 0.03 0.02 2 6 -0.02 -0.02 0.06 -0.01 -0.01 0.03 -0.02 0.00 0.11 3 6 -0.03 -0.01 0.00 -0.03 -0.02 0.08 -0.02 0.01 0.09 4 6 -0.04 0.02 -0.08 -0.03 0.00 0.04 -0.01 0.04 -0.04 5 6 -0.03 0.04 -0.11 -0.02 0.03 -0.03 -0.01 0.05 -0.10 6 6 -0.02 0.03 -0.06 -0.01 0.04 -0.05 -0.01 0.04 -0.05 7 6 -0.01 0.05 -0.10 -0.02 0.02 -0.04 -0.03 0.01 -0.02 8 8 0.00 0.12 -0.20 -0.06 -0.08 0.12 -0.03 0.03 -0.06 9 8 -0.03 -0.01 0.00 0.02 0.09 -0.18 -0.04 -0.05 0.06 10 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.13 -0.06 -0.14 0.18 11 6 -0.06 -0.17 0.25 -0.02 -0.19 0.14 -0.02 0.01 -0.07 12 1 -0.06 -0.17 0.25 -0.04 -0.24 0.16 -0.04 -0.08 0.05 13 1 0.00 -0.09 0.45 0.11 -0.12 0.33 0.02 -0.11 -0.36 14 1 -0.16 -0.38 0.25 -0.14 -0.38 0.13 0.01 0.32 -0.09 15 1 -0.09 -0.09 -0.21 -0.14 -0.05 -0.32 -0.08 -0.03 0.46 16 1 0.07 0.19 -0.00 0.11 0.19 -0.13 -0.10 -0.44 0.20 17 1 -0.03 0.06 -0.17 -0.03 0.05 -0.04 -0.01 0.06 -0.17 18 1 -0.05 0.03 -0.12 -0.05 -0.00 0.07 -0.01 0.05 -0.09 19 1 -0.04 -0.03 0.03 -0.03 -0.04 0.13 -0.01 -0.00 0.15 20 1 -0.01 -0.04 0.13 -0.00 -0.03 0.03 -0.01 -0.01 0.18 21 7 0.06 0.00 0.05 0.05 0.03 -0.01 0.06 0.01 -0.03 22 8 0.01 0.02 0.19 0.23 -0.14 -0.18 0.13 -0.07 -0.09 23 8 0.18 -0.01 -0.07 -0.10 0.21 0.21 0.05 0.05 -0.00 24 1 -0.05 -0.03 0.03 -0.03 0.02 -0.02 -0.08 0.09 0.00 4 5 6 A A A Frequencies -- 76.2820 96.1363 111.2949 Red. masses -- 4.8975 4.0425 4.2796 Frc consts -- 0.0168 0.0220 0.0312 IR Inten -- 4.9222 3.3823 2.0819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.10 -0.01 -0.01 -0.13 0.02 0.02 -0.03 2 6 0.01 0.04 0.24 0.01 0.01 -0.06 -0.01 -0.03 -0.05 3 6 0.06 0.06 0.12 0.05 -0.02 0.13 -0.07 -0.04 -0.01 4 6 0.09 0.06 -0.14 0.07 -0.07 0.17 -0.10 0.00 0.05 5 6 0.05 0.01 -0.20 0.05 -0.07 -0.00 -0.06 0.06 0.04 6 6 0.00 -0.02 -0.02 0.01 -0.04 -0.15 -0.00 0.07 -0.01 7 6 -0.00 -0.05 0.01 0.01 -0.05 -0.14 0.01 0.08 0.02 8 8 0.01 -0.13 0.14 0.04 -0.10 -0.06 -0.01 -0.05 0.21 9 8 -0.01 0.05 -0.09 -0.02 0.01 -0.15 0.05 0.17 -0.16 10 6 0.02 0.10 -0.02 0.01 -0.00 0.10 -0.03 -0.08 0.06 11 6 -0.06 0.10 0.11 -0.11 0.15 0.11 0.07 -0.14 -0.02 12 1 -0.03 0.15 0.16 -0.07 0.14 0.35 -0.02 -0.39 0.20 13 1 -0.07 0.13 0.17 -0.07 0.07 -0.07 0.34 -0.25 -0.25 14 1 -0.15 0.03 0.10 -0.27 0.34 0.07 -0.03 0.15 -0.05 15 1 0.03 0.08 -0.08 -0.02 0.06 0.26 -0.24 0.01 0.25 16 1 0.11 0.17 -0.01 0.14 -0.17 0.13 0.04 -0.31 0.09 17 1 0.08 -0.00 -0.35 0.06 -0.11 0.03 -0.09 0.09 0.07 18 1 0.14 0.09 -0.28 0.10 -0.11 0.34 -0.14 -0.00 0.10 19 1 0.09 0.08 0.20 0.07 -0.02 0.24 -0.10 -0.08 -0.02 20 1 -0.01 0.06 0.39 -0.00 0.04 -0.11 0.02 -0.07 -0.08 21 7 -0.03 -0.06 -0.05 -0.03 0.04 0.00 0.04 -0.00 -0.03 22 8 -0.06 0.00 -0.09 -0.05 0.04 0.10 -0.05 0.07 0.06 23 8 -0.01 -0.18 -0.10 -0.01 0.10 0.00 0.12 -0.09 -0.15 24 1 -0.16 0.14 0.06 -0.05 -0.10 -0.10 0.05 0.00 -0.02 7 8 9 A A A Frequencies -- 165.2522 181.7270 250.3762 Red. masses -- 5.4294 3.9389 3.1746 Frc consts -- 0.0874 0.0766 0.1173 IR Inten -- 4.4063 3.7900 13.8246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.08 0.00 0.01 0.12 -0.11 -0.02 -0.02 2 6 -0.03 0.06 -0.07 0.02 0.05 0.01 -0.05 0.07 0.02 3 6 0.01 0.05 -0.01 0.05 0.09 -0.20 0.05 0.08 -0.03 4 6 0.02 0.01 0.05 0.06 0.04 -0.03 0.09 -0.00 -0.01 5 6 0.01 -0.00 0.04 0.04 -0.02 0.21 0.02 -0.10 0.03 6 6 -0.03 0.01 -0.03 -0.00 -0.01 0.13 -0.06 -0.09 -0.01 7 6 -0.08 -0.10 0.09 -0.05 -0.01 -0.04 -0.01 -0.00 0.03 8 8 -0.11 -0.15 0.17 -0.15 0.00 -0.07 0.17 0.02 0.00 9 8 -0.09 -0.12 0.11 -0.01 -0.00 -0.15 -0.07 0.10 0.07 10 6 -0.06 0.01 -0.06 -0.01 -0.03 -0.00 -0.09 0.09 -0.02 11 6 -0.11 0.04 -0.02 -0.12 0.07 0.05 0.03 -0.07 -0.04 12 1 -0.03 0.28 -0.31 -0.10 0.02 0.38 -0.10 -0.43 0.22 13 1 -0.39 0.16 0.24 -0.01 -0.01 -0.15 0.44 -0.17 -0.24 14 1 0.06 -0.28 0.03 -0.38 0.30 -0.01 -0.11 0.21 -0.08 15 1 0.07 -0.05 -0.21 -0.05 0.01 0.09 -0.12 0.07 -0.10 16 1 -0.13 0.19 -0.09 0.10 -0.12 0.02 -0.15 0.15 -0.04 17 1 0.02 -0.04 0.12 0.06 -0.07 0.29 0.07 -0.19 0.08 18 1 0.04 -0.00 0.12 0.07 0.06 -0.11 0.17 -0.00 -0.02 19 1 0.02 0.07 -0.00 0.06 0.15 -0.40 0.09 0.15 -0.05 20 1 -0.04 0.08 -0.12 -0.00 0.08 0.03 -0.10 0.15 0.05 21 7 0.11 0.06 -0.07 0.04 -0.04 0.04 -0.04 -0.03 -0.02 22 8 0.12 -0.01 0.05 0.08 -0.06 -0.03 0.02 -0.14 0.04 23 8 0.24 0.11 -0.18 0.06 -0.07 0.01 0.03 0.07 -0.05 24 1 -0.04 0.07 -0.09 0.04 0.05 0.10 -0.18 0.01 -0.03 10 11 12 A A A Frequencies -- 265.5586 291.1577 330.5360 Red. masses -- 1.5322 4.7918 4.8789 Frc consts -- 0.0637 0.2393 0.3141 IR Inten -- 3.8721 3.3253 2.0198 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.09 0.02 0.02 0.10 -0.03 -0.03 2 6 0.00 -0.03 -0.01 -0.11 -0.02 0.18 0.08 -0.14 0.13 3 6 -0.03 -0.04 0.03 -0.13 0.01 -0.03 0.04 -0.13 0.01 4 6 -0.03 -0.01 -0.01 -0.09 -0.04 -0.12 0.02 -0.07 -0.13 5 6 -0.01 0.02 -0.03 -0.08 -0.09 0.16 0.05 -0.06 0.15 6 6 0.02 0.01 0.02 -0.01 -0.08 0.07 0.04 -0.03 0.03 7 6 0.00 -0.03 0.04 0.06 -0.07 -0.02 -0.00 0.01 0.00 8 8 -0.05 -0.01 0.00 0.04 -0.05 -0.04 0.14 -0.00 0.01 9 8 0.02 -0.09 0.06 0.10 -0.06 -0.08 -0.08 0.07 0.02 10 6 0.06 0.03 -0.09 0.17 -0.03 0.04 -0.19 -0.02 -0.04 11 6 0.00 0.02 0.01 0.14 0.03 0.05 -0.21 -0.04 -0.06 12 1 -0.05 -0.23 0.51 0.17 0.12 -0.05 -0.19 -0.00 -0.03 13 1 0.37 -0.11 -0.27 0.03 0.06 0.10 -0.25 -0.04 -0.06 14 1 -0.38 0.38 -0.08 0.21 -0.05 0.06 -0.24 -0.04 -0.06 15 1 0.14 -0.03 -0.21 0.18 -0.01 0.10 -0.24 -0.02 -0.05 16 1 0.02 0.18 -0.10 0.24 -0.09 0.06 -0.23 -0.03 -0.05 17 1 -0.03 0.05 -0.05 -0.11 -0.07 0.28 0.04 -0.05 0.25 18 1 -0.05 -0.01 -0.02 -0.06 0.01 -0.34 -0.02 -0.01 -0.38 19 1 -0.04 -0.06 0.07 -0.11 0.04 -0.07 0.03 -0.16 0.01 20 1 0.02 -0.05 -0.03 -0.08 -0.08 0.36 0.12 -0.22 0.30 21 7 0.01 0.03 -0.01 -0.04 0.10 -0.09 0.08 0.09 -0.05 22 8 -0.01 0.05 -0.01 -0.03 0.03 0.01 -0.02 0.22 -0.06 23 8 0.00 0.02 -0.01 0.01 0.20 -0.10 -0.01 0.06 0.03 24 1 0.05 0.02 -0.01 -0.20 0.20 -0.04 0.08 0.04 -0.05 13 14 15 A A A Frequencies -- 364.2817 390.1381 419.1884 Red. masses -- 5.0784 3.7993 4.8661 Frc consts -- 0.3971 0.3407 0.5038 IR Inten -- 26.4650 13.1144 1.6610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.16 0.01 -0.02 0.01 -0.03 -0.03 0.22 2 6 -0.07 0.07 0.06 0.01 -0.05 0.08 -0.07 -0.02 -0.11 3 6 -0.13 0.12 -0.19 0.03 -0.03 -0.10 0.00 -0.06 0.01 4 6 -0.11 -0.01 0.18 0.03 -0.06 0.04 0.05 -0.15 0.07 5 6 -0.09 0.02 -0.06 0.02 -0.04 0.02 0.04 -0.07 -0.21 6 6 0.01 0.02 -0.11 -0.02 -0.01 -0.12 -0.01 -0.14 0.27 7 6 0.06 -0.06 -0.08 -0.08 -0.04 -0.08 -0.02 -0.07 0.11 8 8 0.26 -0.11 -0.00 -0.15 -0.07 -0.04 -0.02 0.04 -0.06 9 8 0.01 -0.07 0.03 -0.13 0.01 0.03 -0.01 0.08 -0.07 10 6 -0.00 -0.06 -0.05 -0.03 0.18 0.10 -0.04 0.02 0.03 11 6 -0.07 -0.01 -0.02 0.20 -0.00 0.03 -0.00 -0.01 0.00 12 1 -0.03 0.05 0.07 0.03 -0.31 -0.17 -0.02 -0.02 -0.07 13 1 -0.11 -0.02 -0.05 0.47 -0.00 0.05 -0.00 0.00 0.02 14 1 -0.16 0.02 -0.04 0.44 0.00 0.07 0.07 -0.03 0.02 15 1 0.04 -0.08 -0.09 0.01 0.16 0.06 -0.11 0.06 0.11 16 1 -0.03 -0.00 -0.06 -0.03 0.20 0.10 0.01 -0.08 0.04 17 1 -0.12 0.09 -0.07 0.03 -0.07 0.09 0.05 -0.02 -0.54 18 1 -0.08 -0.10 0.58 0.01 -0.09 0.17 0.07 -0.18 0.22 19 1 -0.13 0.14 -0.33 0.03 -0.01 -0.15 0.05 0.02 -0.04 20 1 -0.04 0.01 0.14 0.02 -0.08 0.24 -0.08 0.01 -0.39 21 7 0.04 0.05 0.08 0.07 0.04 0.01 -0.01 0.12 0.00 22 8 0.06 0.10 -0.08 0.02 0.13 -0.05 0.02 0.10 -0.08 23 8 0.03 -0.09 0.05 0.01 -0.04 0.05 0.06 0.09 -0.06 24 1 -0.18 0.06 0.15 -0.09 -0.04 0.01 0.18 0.13 0.16 16 17 18 A A A Frequencies -- 452.5647 528.5199 597.3392 Red. masses -- 3.5718 5.2985 6.4294 Frc consts -- 0.4310 0.8720 1.3517 IR Inten -- 1.1933 2.6488 4.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.15 -0.06 -0.11 -0.13 0.13 0.15 2 6 -0.06 0.09 -0.16 -0.17 0.03 0.00 -0.28 -0.14 -0.03 3 6 -0.08 0.04 0.21 -0.00 0.02 0.01 0.06 -0.20 -0.00 4 6 -0.04 0.06 -0.13 0.08 -0.11 -0.05 0.11 -0.16 -0.03 5 6 -0.04 -0.02 0.10 0.00 -0.18 -0.02 0.28 0.17 0.10 6 6 -0.02 -0.02 0.05 -0.11 -0.09 -0.17 0.03 0.21 -0.10 7 6 -0.02 -0.09 -0.04 0.01 0.12 0.11 0.00 0.09 -0.14 8 8 0.09 -0.09 -0.06 -0.09 0.17 0.07 0.04 -0.03 0.05 9 8 -0.06 -0.02 -0.04 0.12 0.05 0.03 -0.00 -0.04 0.04 10 6 -0.02 0.05 0.03 0.10 -0.10 -0.05 0.02 -0.01 -0.00 11 6 0.04 -0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 12 1 -0.01 -0.09 -0.06 0.09 0.20 0.14 0.02 0.01 0.02 13 1 0.12 -0.00 0.02 -0.18 0.00 -0.01 0.00 0.00 -0.01 14 1 0.13 -0.01 0.02 -0.17 0.01 -0.03 -0.00 0.01 -0.00 15 1 -0.01 0.05 0.03 0.05 -0.09 -0.03 0.05 -0.03 -0.05 16 1 0.01 0.03 0.03 0.07 -0.10 -0.05 -0.01 0.04 -0.01 17 1 -0.05 0.00 0.08 0.06 -0.33 0.20 0.25 0.24 0.08 18 1 0.02 0.15 -0.57 0.19 -0.13 -0.00 -0.17 -0.11 -0.26 19 1 -0.06 0.05 0.24 0.10 0.16 0.09 0.21 0.07 -0.16 20 1 -0.07 0.13 -0.52 -0.23 0.12 0.02 -0.29 -0.10 -0.27 21 7 0.04 0.03 0.10 0.08 0.05 0.08 -0.13 0.07 0.10 22 8 0.07 0.06 -0.04 0.07 0.14 -0.07 0.00 -0.07 -0.03 23 8 0.04 -0.12 0.06 0.05 -0.11 0.08 0.00 0.00 -0.07 24 1 0.10 -0.14 0.05 -0.34 -0.26 -0.04 -0.04 -0.00 0.19 19 20 21 A A A Frequencies -- 649.0340 679.3594 687.6325 Red. masses -- 6.0278 6.9591 2.3675 Frc consts -- 1.4960 1.8924 0.6596 IR Inten -- 17.3844 0.3598 75.9895 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 0.13 -0.15 -0.24 0.04 -0.02 0.04 -0.13 2 6 0.21 -0.00 -0.03 -0.05 -0.14 -0.02 -0.01 -0.02 -0.01 3 6 0.06 -0.01 0.03 0.25 -0.12 -0.01 0.01 -0.02 -0.06 4 6 -0.03 0.09 -0.00 0.05 0.30 0.08 0.00 0.02 -0.03 5 6 -0.13 -0.10 0.04 -0.08 0.15 0.01 0.04 0.07 -0.02 6 6 -0.02 -0.05 -0.09 -0.28 0.06 0.05 -0.02 0.04 0.05 7 6 0.03 0.12 -0.14 -0.14 -0.00 0.03 -0.05 -0.11 0.16 8 8 -0.04 -0.01 0.06 0.15 0.00 0.01 0.04 0.01 -0.05 9 8 0.01 -0.01 0.06 -0.06 -0.09 -0.07 -0.01 -0.00 -0.06 10 6 0.01 -0.01 -0.00 0.09 -0.06 -0.03 -0.00 0.01 -0.00 11 6 0.00 -0.00 -0.00 0.07 0.02 0.03 0.01 0.00 0.00 12 1 0.02 0.03 0.02 0.10 0.07 0.06 -0.01 -0.02 -0.01 13 1 -0.03 -0.01 -0.02 0.04 0.02 0.02 0.03 0.01 0.02 14 1 -0.02 0.01 -0.01 0.04 0.02 0.02 0.02 -0.01 0.01 15 1 0.03 -0.03 -0.05 0.12 -0.05 -0.00 -0.01 0.03 0.05 16 1 -0.02 0.04 -0.01 0.13 -0.07 -0.02 0.03 -0.05 0.01 17 1 -0.10 -0.14 -0.05 0.08 -0.12 -0.08 0.04 0.02 0.25 18 1 0.04 0.11 -0.12 -0.16 0.33 0.00 -0.09 -0.06 0.37 19 1 -0.05 -0.18 0.03 0.18 -0.20 -0.21 0.02 -0.12 0.44 20 1 0.21 0.00 0.10 -0.24 0.21 -0.16 0.01 -0.11 0.60 21 7 -0.24 0.13 0.26 0.10 -0.08 -0.07 -0.08 0.07 0.11 22 8 -0.01 -0.03 -0.17 -0.05 0.11 -0.04 0.04 -0.02 -0.03 23 8 0.12 0.08 -0.14 0.04 0.06 0.05 0.02 -0.04 -0.03 24 1 0.09 -0.60 0.26 -0.06 -0.13 -0.01 0.15 -0.24 -0.03 22 23 24 A A A Frequencies -- 769.7260 819.6068 820.7171 Red. masses -- 2.7624 1.1401 4.9688 Frc consts -- 0.9643 0.4512 1.9719 IR Inten -- 17.4028 12.6187 156.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 0.00 0.01 -0.01 -0.00 0.04 -0.09 2 6 0.07 -0.02 0.07 0.01 -0.01 0.01 0.07 -0.04 0.06 3 6 0.00 -0.03 0.04 0.01 -0.01 0.00 0.07 -0.07 0.00 4 6 -0.02 0.01 0.02 -0.00 0.00 0.01 0.00 0.03 0.07 5 6 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.06 -0.04 -0.01 6 6 0.03 0.04 -0.19 -0.00 -0.00 -0.00 -0.06 -0.03 0.04 7 6 -0.01 -0.16 0.24 -0.01 -0.01 0.02 -0.05 0.04 -0.03 8 8 -0.01 0.03 -0.07 0.00 0.01 -0.00 0.03 0.01 0.02 9 8 0.02 0.04 -0.04 0.00 0.01 -0.02 -0.05 -0.02 0.00 10 6 -0.01 0.02 -0.01 -0.01 -0.04 0.06 0.04 -0.02 -0.04 11 6 -0.01 -0.00 -0.01 -0.00 -0.02 0.03 0.03 0.02 -0.00 12 1 -0.02 -0.02 0.01 0.03 0.10 -0.15 0.05 0.02 0.11 13 1 0.03 0.02 0.06 -0.23 -0.17 -0.36 0.09 0.08 0.16 14 1 -0.05 -0.06 -0.01 0.28 0.36 0.06 -0.13 -0.15 -0.02 15 1 -0.02 0.06 0.10 -0.14 -0.23 -0.43 0.08 0.06 0.17 16 1 -0.02 -0.11 -0.00 0.20 0.46 0.05 -0.07 -0.23 -0.04 17 1 -0.02 0.01 0.23 -0.00 -0.01 -0.00 -0.02 -0.06 -0.34 18 1 -0.04 0.05 -0.17 -0.00 0.01 -0.02 -0.01 0.10 -0.24 19 1 -0.04 0.01 -0.51 -0.00 -0.01 -0.07 0.02 -0.06 -0.47 20 1 0.08 0.03 -0.57 0.01 -0.00 -0.05 0.08 -0.04 -0.17 21 7 -0.04 -0.01 0.03 -0.01 0.03 0.00 -0.04 0.30 -0.03 22 8 -0.02 -0.02 -0.02 0.02 -0.01 0.01 0.21 -0.04 0.15 23 8 0.01 0.02 -0.02 -0.02 -0.02 -0.01 -0.19 -0.16 -0.09 24 1 -0.35 0.02 0.06 -0.03 0.02 -0.01 -0.09 0.20 -0.14 25 26 27 A A A Frequencies -- 853.4397 857.6941 871.6161 Red. masses -- 6.2012 2.4500 2.9543 Frc consts -- 2.6611 1.0619 1.3224 IR Inten -- 42.5849 16.5635 52.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.20 0.10 0.02 0.05 0.21 0.00 0.05 -0.07 2 6 -0.17 -0.04 -0.07 0.07 0.02 -0.10 -0.00 -0.01 0.02 3 6 0.07 -0.03 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 4 6 -0.00 0.21 -0.01 0.01 -0.02 -0.10 -0.00 0.01 0.04 5 6 -0.05 0.07 0.01 -0.03 -0.04 -0.00 0.02 0.02 0.02 6 6 0.11 -0.03 -0.04 -0.04 0.01 -0.09 -0.01 -0.01 0.03 7 6 0.26 -0.13 -0.03 -0.07 0.01 0.01 -0.01 -0.08 -0.03 8 8 -0.13 -0.13 -0.10 0.02 0.01 0.01 -0.04 -0.10 -0.07 9 8 0.17 0.15 0.12 -0.08 0.03 0.00 -0.09 0.21 0.11 10 6 -0.05 0.09 0.05 0.06 -0.06 -0.03 0.11 -0.11 -0.05 11 6 -0.10 -0.05 -0.05 0.06 0.00 0.01 0.11 -0.03 -0.00 12 1 -0.11 -0.06 -0.06 0.15 0.16 0.12 0.39 0.45 0.34 13 1 -0.12 -0.05 -0.05 -0.06 0.01 0.01 -0.30 -0.02 -0.02 14 1 -0.12 -0.06 -0.05 -0.06 0.02 -0.01 -0.28 0.03 -0.07 15 1 -0.11 0.08 0.04 -0.01 -0.05 -0.03 -0.16 -0.09 -0.06 16 1 -0.12 0.09 0.04 -0.01 -0.04 -0.04 -0.14 -0.06 -0.09 17 1 -0.04 -0.01 0.36 -0.01 -0.18 0.49 0.01 0.09 -0.28 18 1 -0.10 0.17 0.22 0.03 -0.11 0.29 -0.03 0.05 -0.13 19 1 0.06 -0.12 0.31 0.00 -0.16 0.55 -0.01 0.02 -0.14 20 1 -0.29 0.16 0.09 0.12 -0.08 0.01 0.01 -0.03 0.08 21 7 0.03 0.12 -0.09 0.03 0.02 -0.08 -0.01 -0.04 0.03 22 8 0.07 0.01 0.06 0.02 -0.01 0.05 -0.03 0.00 -0.03 23 8 -0.08 -0.04 -0.03 -0.06 -0.00 -0.02 0.04 0.01 0.02 24 1 -0.07 -0.10 0.06 -0.02 0.25 0.13 0.11 -0.03 -0.04 28 29 30 A A A Frequencies -- 934.4385 955.1746 1009.9737 Red. masses -- 2.0422 2.7364 1.3738 Frc consts -- 1.0506 1.4709 0.8257 IR Inten -- 20.3957 58.9527 51.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.07 -0.04 0.24 0.03 -0.04 -0.06 -0.03 2 6 0.02 -0.04 0.06 0.00 -0.04 -0.06 0.06 0.01 0.06 3 6 0.06 -0.06 0.01 0.13 -0.08 -0.06 -0.02 0.01 -0.08 4 6 0.00 0.03 -0.04 0.01 0.03 0.03 -0.02 -0.01 -0.03 5 6 -0.05 -0.00 -0.12 -0.13 -0.08 0.08 0.06 0.03 0.06 6 6 -0.03 -0.04 0.11 -0.05 -0.02 -0.07 0.01 -0.00 0.03 7 6 0.04 0.03 -0.09 0.04 -0.03 0.03 -0.00 0.00 -0.01 8 8 -0.01 -0.03 0.00 -0.02 -0.00 -0.02 -0.00 -0.00 0.00 9 8 0.02 0.01 0.03 0.08 0.01 0.01 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 0.01 0.04 0.02 -0.03 -0.00 -0.01 11 6 -0.01 -0.01 -0.01 -0.06 -0.01 -0.02 0.02 0.01 0.01 12 1 -0.02 -0.01 -0.00 -0.13 -0.13 -0.10 0.05 0.06 0.04 13 1 -0.01 -0.00 -0.00 0.02 -0.02 -0.03 -0.02 0.01 0.02 14 1 -0.02 -0.02 -0.01 0.03 -0.03 -0.00 -0.01 0.02 0.00 15 1 0.00 0.01 0.01 0.06 0.03 0.03 -0.05 -0.01 -0.02 16 1 -0.01 0.01 0.01 0.07 0.04 0.03 -0.05 -0.02 -0.01 17 1 -0.01 -0.21 0.67 -0.10 -0.00 -0.66 0.03 0.15 -0.29 18 1 -0.04 -0.04 0.30 -0.02 0.07 -0.15 -0.10 -0.04 0.10 19 1 0.03 -0.07 -0.16 0.13 -0.18 0.30 -0.06 -0.19 0.53 20 1 0.03 -0.01 -0.39 0.04 -0.12 0.18 0.02 0.12 -0.44 21 7 -0.03 -0.02 0.06 -0.00 -0.05 0.03 -0.01 0.02 0.02 22 8 -0.02 0.00 -0.02 -0.02 -0.00 -0.01 0.00 0.00 -0.01 23 8 0.04 -0.00 0.02 0.03 0.00 0.02 0.01 -0.01 0.01 24 1 -0.23 0.26 -0.10 -0.06 0.35 -0.02 -0.52 0.12 -0.08 31 32 33 A A A Frequencies -- 1025.1934 1040.2379 1063.0203 Red. masses -- 2.7408 2.3190 1.9646 Frc consts -- 1.6972 1.4785 1.3080 IR Inten -- 67.4217 5.2948 83.5778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.02 0.05 0.02 -0.11 -0.01 0.02 2 6 0.06 0.02 0.01 -0.04 -0.09 -0.01 0.12 0.06 -0.14 3 6 -0.06 0.01 -0.01 -0.17 0.01 -0.01 -0.02 -0.03 0.09 4 6 -0.00 -0.02 -0.01 0.04 0.20 0.04 -0.04 -0.04 -0.02 5 6 0.07 0.03 0.01 0.15 -0.06 0.00 0.08 0.03 0.00 6 6 -0.06 0.01 0.02 -0.02 -0.06 -0.03 -0.06 0.00 0.03 7 6 -0.03 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 8 8 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.01 9 8 -0.07 0.08 0.04 0.02 -0.01 -0.00 0.07 0.00 0.01 10 6 0.27 0.01 0.05 -0.03 0.00 -0.00 -0.04 0.02 0.01 11 6 -0.19 -0.06 -0.07 0.01 0.01 0.01 0.01 -0.01 -0.00 12 1 -0.37 -0.38 -0.29 0.02 0.02 0.01 0.04 0.04 0.03 13 1 0.05 -0.11 -0.13 0.00 0.01 0.01 -0.04 0.00 0.01 14 1 0.03 -0.17 -0.03 0.01 0.02 0.01 -0.03 0.02 -0.01 15 1 0.40 0.05 0.14 -0.03 -0.00 -0.01 -0.04 0.01 -0.01 16 1 0.42 0.10 0.08 -0.02 -0.01 -0.00 -0.03 -0.00 0.01 17 1 0.11 -0.02 -0.02 0.41 -0.47 -0.15 0.10 0.02 -0.02 18 1 -0.03 -0.03 0.01 0.12 0.21 0.08 -0.19 -0.04 0.02 19 1 -0.10 -0.05 0.04 -0.32 -0.21 -0.01 -0.13 -0.11 -0.43 20 1 0.08 -0.01 -0.08 0.17 -0.47 -0.08 0.16 -0.04 0.54 21 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 23 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 24 1 -0.07 -0.03 -0.01 0.01 0.03 0.02 -0.54 0.16 -0.04 34 35 36 A A A Frequencies -- 1068.4641 1115.4196 1143.5206 Red. masses -- 1.4953 2.5105 2.0409 Frc consts -- 1.0058 1.8403 1.5724 IR Inten -- 4.0131 75.6144 36.8881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.04 -0.06 -0.01 0.03 -0.05 -0.01 2 6 -0.02 -0.01 0.02 -0.09 -0.03 -0.09 -0.03 -0.02 -0.02 3 6 0.01 -0.01 0.08 0.03 -0.01 0.03 -0.00 0.01 0.01 4 6 0.01 0.04 -0.16 -0.01 0.08 0.02 0.02 0.01 0.00 5 6 -0.02 -0.02 0.09 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 6 6 0.01 -0.00 -0.01 0.21 -0.06 -0.00 0.02 0.01 -0.01 7 6 -0.00 0.00 0.00 0.03 0.02 0.02 -0.03 0.01 0.01 8 8 0.00 0.00 0.00 -0.00 0.05 0.03 0.01 0.03 0.02 9 8 -0.01 0.00 -0.00 -0.14 0.00 -0.02 -0.02 -0.07 -0.05 10 6 0.01 -0.00 -0.00 0.05 -0.08 -0.04 0.04 0.16 0.11 11 6 -0.00 0.00 0.00 -0.01 0.05 0.03 0.03 -0.15 -0.09 12 1 -0.01 -0.01 -0.01 -0.10 -0.11 -0.08 0.26 0.26 0.21 13 1 0.01 -0.00 -0.00 0.17 0.03 0.01 -0.46 -0.12 -0.07 14 1 0.01 -0.00 0.00 0.16 -0.00 0.06 -0.45 -0.06 -0.18 15 1 0.01 -0.00 0.00 0.02 -0.06 -0.02 0.07 0.16 0.10 16 1 0.01 -0.00 -0.00 0.02 -0.04 -0.04 0.05 0.17 0.12 17 1 -0.03 0.10 -0.38 -0.13 0.17 0.04 -0.03 0.02 0.00 18 1 0.01 -0.17 0.80 0.03 0.09 -0.03 0.11 0.00 0.00 19 1 0.03 0.10 -0.33 0.04 0.03 -0.07 0.05 0.10 0.01 20 1 -0.03 0.01 -0.10 -0.08 -0.08 0.28 0.02 -0.11 0.03 21 7 -0.00 0.00 -0.00 -0.03 0.03 0.03 -0.02 0.02 0.02 22 8 0.00 -0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 23 8 -0.00 0.00 -0.00 0.05 -0.01 0.03 0.02 -0.01 0.01 24 1 0.07 -0.06 0.01 -0.54 0.54 -0.20 -0.04 0.33 -0.13 37 38 39 A A A Frequencies -- 1156.3495 1177.7820 1184.6037 Red. masses -- 1.5706 1.2922 1.5146 Frc consts -- 1.2373 1.0561 1.2522 IR Inten -- 56.3208 25.0204 10.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.00 2 6 0.01 0.00 0.01 0.01 0.06 0.03 0.00 -0.00 0.00 3 6 -0.04 0.02 0.01 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 4 6 0.03 -0.03 -0.01 -0.06 0.02 -0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.02 0.06 -0.04 -0.00 -0.00 -0.00 -0.00 6 6 -0.10 0.05 -0.04 0.05 -0.03 -0.03 0.00 -0.00 0.00 7 6 -0.01 -0.02 0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 8 8 -0.00 -0.03 -0.02 -0.00 0.02 0.02 0.00 0.00 -0.00 9 8 0.06 0.02 0.02 -0.03 -0.01 -0.02 0.01 0.03 -0.04 10 6 -0.03 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.09 0.14 11 6 -0.01 0.04 0.02 0.00 -0.01 -0.01 0.01 0.06 -0.10 12 1 -0.06 -0.06 -0.04 0.02 0.02 0.02 -0.03 -0.13 0.20 13 1 0.10 0.04 0.03 -0.04 -0.01 -0.01 0.19 0.21 0.29 14 1 0.09 0.01 0.04 -0.04 -0.01 -0.02 -0.22 -0.32 -0.11 15 1 -0.00 -0.04 -0.04 -0.00 0.01 0.01 0.33 -0.30 -0.30 16 1 -0.03 -0.02 -0.02 -0.01 0.02 0.01 -0.30 0.43 0.07 17 1 0.05 -0.06 0.01 0.13 -0.16 -0.02 -0.01 0.02 -0.00 18 1 0.12 -0.04 0.01 -0.31 0.03 0.01 0.03 -0.00 0.00 19 1 -0.00 0.08 0.01 -0.22 -0.41 -0.08 -0.02 -0.03 -0.01 20 1 0.02 -0.02 -0.03 -0.30 0.61 0.06 0.00 -0.00 -0.00 21 7 -0.04 0.04 0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 22 8 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 0.04 -0.02 0.03 0.01 -0.00 0.01 -0.00 0.00 -0.00 24 1 0.44 0.78 -0.30 0.35 0.15 -0.04 -0.02 -0.03 0.01 40 41 42 A A A Frequencies -- 1204.9460 1293.2878 1308.0770 Red. masses -- 1.1622 2.4397 1.1154 Frc consts -- 0.9942 2.4043 1.1245 IR Inten -- 51.8636 451.9547 9.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.00 -0.21 -0.01 -0.00 -0.01 0.00 -0.00 2 6 0.02 -0.01 -0.00 0.06 0.02 0.02 -0.00 -0.00 0.00 3 6 -0.04 -0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 4 6 0.07 -0.00 0.00 0.02 0.01 0.00 -0.00 0.01 0.00 5 6 -0.03 0.02 0.00 0.03 0.03 0.01 0.01 -0.00 -0.00 6 6 0.01 0.02 0.01 -0.02 -0.08 -0.04 0.01 -0.01 -0.00 7 6 0.01 -0.00 0.00 0.21 0.00 0.02 -0.02 0.00 -0.00 8 8 0.00 0.00 0.00 -0.02 0.04 0.03 0.00 -0.00 -0.00 9 8 -0.01 -0.00 -0.00 -0.11 -0.04 -0.04 0.01 0.02 -0.02 10 6 0.00 0.00 -0.01 0.03 0.00 0.01 -0.00 0.01 -0.02 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.07 12 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.06 -0.09 13 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.13 -0.14 -0.16 14 1 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.14 0.19 0.08 15 1 -0.02 0.01 0.01 -0.19 0.02 0.00 0.67 0.01 0.11 16 1 0.00 -0.02 -0.00 -0.19 0.03 -0.02 -0.62 -0.02 -0.10 17 1 -0.20 0.31 0.06 -0.14 0.33 0.06 -0.02 0.05 0.01 18 1 0.72 -0.03 0.01 -0.29 0.02 0.00 -0.02 0.01 0.00 19 1 -0.32 -0.44 -0.09 0.04 0.07 0.01 0.00 -0.00 0.00 20 1 -0.05 0.12 0.02 0.36 -0.47 -0.16 0.01 -0.02 -0.01 21 7 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 23 8 -0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 24 1 0.03 -0.04 0.01 0.46 0.04 -0.03 0.02 0.00 -0.00 43 44 45 A A A Frequencies -- 1314.7442 1378.5129 1410.2622 Red. masses -- 2.2386 5.8539 1.8959 Frc consts -- 2.2798 6.5542 2.2216 IR Inten -- 505.9466 291.5736 17.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.00 -0.03 0.03 -0.00 0.17 0.01 0.01 2 6 0.00 0.02 -0.01 -0.03 0.11 0.03 -0.08 0.06 0.01 3 6 -0.04 -0.03 -0.00 0.05 -0.02 -0.00 0.01 0.00 0.00 4 6 0.04 -0.06 -0.01 0.02 -0.03 -0.01 0.07 0.00 0.00 5 6 -0.07 0.05 0.02 -0.06 -0.01 0.00 0.03 0.00 -0.00 6 6 -0.08 0.12 0.04 0.05 0.06 0.02 -0.13 -0.08 -0.02 7 6 0.22 -0.02 0.03 -0.07 -0.00 -0.01 -0.01 0.01 -0.00 8 8 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 9 8 -0.09 -0.03 -0.04 0.03 0.01 0.01 0.03 -0.02 -0.01 10 6 0.05 0.00 0.00 -0.02 -0.00 -0.00 0.07 0.02 0.03 11 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 0.04 0.02 12 1 -0.02 -0.01 -0.03 0.01 0.01 0.01 -0.11 -0.17 -0.12 13 1 -0.01 -0.03 -0.06 0.00 0.01 0.02 -0.10 -0.04 -0.15 14 1 0.02 -0.01 0.02 0.00 0.02 -0.00 -0.12 -0.14 0.01 15 1 -0.17 0.02 0.00 0.10 -0.01 0.01 -0.38 -0.00 -0.11 16 1 -0.39 0.03 -0.05 0.11 -0.01 0.01 -0.40 -0.05 -0.04 17 1 0.32 -0.62 -0.17 0.06 -0.22 -0.05 -0.22 0.43 0.09 18 1 0.21 -0.07 -0.02 -0.11 -0.03 -0.00 -0.30 0.02 -0.01 19 1 -0.00 0.02 -0.00 -0.12 -0.31 -0.06 -0.18 -0.27 -0.06 20 1 -0.09 0.18 0.08 0.25 -0.35 -0.12 -0.01 -0.07 0.03 21 7 0.00 0.01 -0.00 0.06 0.31 -0.20 0.00 0.01 0.00 22 8 -0.01 -0.01 -0.00 -0.23 -0.19 -0.05 -0.01 -0.02 -0.00 23 8 0.00 0.00 -0.00 0.18 -0.09 0.20 0.00 0.00 -0.01 24 1 -0.28 -0.08 0.03 0.02 -0.48 0.15 -0.14 -0.02 0.02 46 47 48 A A A Frequencies -- 1417.2937 1445.2594 1448.6781 Red. masses -- 1.7043 1.3645 1.9277 Frc consts -- 2.0170 1.6792 2.3836 IR Inten -- 42.7034 23.7842 77.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.00 0.01 0.00 0.03 0.06 0.02 2 6 -0.05 0.05 0.01 0.01 -0.02 -0.00 0.08 -0.10 -0.02 3 6 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.09 -0.06 -0.01 4 6 0.06 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.06 0.01 5 6 0.00 0.02 0.00 0.02 -0.01 -0.00 0.08 -0.01 -0.00 6 6 -0.10 -0.04 -0.01 -0.00 -0.01 -0.00 -0.10 -0.07 -0.02 7 6 0.10 -0.02 -0.00 -0.03 0.01 0.00 0.06 -0.00 -0.00 8 8 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 9 8 -0.04 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 10 6 -0.10 -0.03 -0.03 0.07 0.03 0.03 -0.02 -0.01 -0.01 11 6 -0.02 -0.05 -0.04 -0.12 -0.06 -0.05 0.02 0.01 0.01 12 1 0.17 0.26 0.19 0.18 0.42 0.30 -0.03 -0.07 -0.05 13 1 0.17 0.06 0.23 0.45 0.02 0.18 -0.09 -0.00 -0.02 14 1 0.20 0.20 -0.00 0.47 0.11 0.04 -0.09 -0.01 -0.01 15 1 0.48 0.01 0.17 -0.29 0.02 -0.07 0.08 0.00 0.04 16 1 0.48 0.09 0.05 -0.30 -0.02 -0.02 0.07 0.03 0.00 17 1 -0.08 0.16 0.03 -0.03 0.07 0.02 -0.12 0.34 0.07 18 1 -0.19 0.00 -0.01 0.04 0.01 0.00 0.23 0.06 0.01 19 1 -0.12 -0.18 -0.04 0.05 0.08 0.02 0.31 0.54 0.11 20 1 0.02 -0.06 0.02 -0.04 0.07 0.01 -0.24 0.47 0.09 21 7 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.07 -0.04 22 8 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.04 -0.04 -0.01 23 8 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.03 -0.02 0.04 24 1 -0.09 -0.01 0.01 -0.00 -0.01 0.01 -0.05 -0.06 0.05 49 50 51 A A A Frequencies -- 1505.4213 1511.5589 1522.5926 Red. masses -- 1.0386 1.0742 5.0048 Frc consts -- 1.3867 1.4461 6.8361 IR Inten -- 9.6985 1.0139 195.5836 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 0.01 0.00 -0.04 -0.18 -0.02 3 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.21 0.28 0.05 4 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.26 -0.03 -0.01 5 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.16 -0.21 -0.04 6 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.11 0.19 0.04 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.10 -0.00 0.02 8 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.03 -0.00 -0.01 10 6 0.00 0.01 -0.02 0.02 0.04 0.03 0.01 -0.02 -0.01 11 6 0.01 0.02 -0.04 0.01 -0.04 -0.02 0.02 -0.02 -0.01 12 1 -0.09 -0.38 0.59 -0.09 -0.17 -0.14 -0.06 -0.14 -0.09 13 1 -0.50 0.05 0.02 -0.14 0.18 0.46 -0.11 0.12 0.29 14 1 0.48 -0.09 0.06 -0.08 0.51 -0.06 -0.06 0.33 -0.04 15 1 0.01 0.03 0.02 0.05 -0.16 -0.42 -0.06 0.05 0.14 16 1 -0.01 -0.04 -0.02 -0.02 -0.45 0.04 -0.04 0.15 -0.03 17 1 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.11 0.24 0.05 18 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.21 -0.06 0.00 19 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.22 -0.36 -0.06 20 1 0.00 -0.00 0.00 0.00 0.01 0.00 -0.10 -0.13 -0.05 21 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 52 53 54 A A A Frequencies -- 1533.0458 1572.2837 1645.2638 Red. masses -- 1.1341 3.0156 6.2546 Frc consts -- 1.5704 4.3923 9.9751 IR Inten -- 15.7147 18.7090 259.9792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 0.02 0.00 0.01 0.07 0.01 2 6 0.00 0.02 0.00 0.08 -0.19 -0.03 0.02 -0.26 -0.04 3 6 -0.02 -0.03 -0.01 -0.11 0.13 0.02 0.08 0.30 0.05 4 6 0.03 0.00 0.00 0.26 -0.00 0.00 -0.02 -0.14 -0.03 5 6 -0.02 0.02 0.00 -0.08 -0.11 -0.02 -0.08 0.37 0.07 6 6 0.02 -0.02 -0.00 0.04 0.13 0.03 0.01 -0.34 -0.07 7 6 -0.03 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.03 8 8 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.04 0.03 9 8 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 10 6 0.03 -0.06 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.07 -0.16 -0.11 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.11 0.14 0.37 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.05 0.40 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.21 0.18 0.48 0.01 -0.00 -0.01 -0.01 0.00 0.01 16 1 -0.13 0.53 -0.08 0.01 -0.01 0.00 -0.02 0.01 -0.00 17 1 0.01 -0.02 -0.00 -0.23 0.09 0.02 0.37 -0.33 -0.07 18 1 -0.03 0.01 0.00 -0.75 0.04 -0.01 0.05 -0.16 -0.05 19 1 0.02 0.04 0.01 -0.22 0.02 0.01 -0.30 -0.25 -0.04 20 1 0.01 0.01 0.00 -0.22 0.29 0.04 -0.25 0.16 0.02 21 7 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.06 0.03 -0.06 22 8 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 23 8 0.00 0.00 -0.00 0.01 -0.00 0.01 0.04 -0.02 0.04 24 1 0.00 -0.00 0.00 -0.07 -0.01 0.01 0.01 -0.07 0.02 55 56 57 A A A Frequencies -- 1689.8409 1779.7327 2985.3773 Red. masses -- 13.3558 12.2306 1.0783 Frc consts -- 22.4704 22.8249 5.6625 IR Inten -- 473.2909 304.9590 92.1660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.02 -0.08 2 6 0.03 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 4 6 0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.03 0.09 0.02 0.01 0.03 0.01 -0.00 0.00 0.00 6 6 0.03 -0.11 -0.01 0.01 -0.08 -0.03 -0.00 -0.00 -0.00 7 6 -0.02 0.03 0.02 0.06 0.68 0.43 -0.00 -0.00 -0.00 8 8 0.00 -0.01 -0.01 -0.00 -0.43 -0.27 0.00 0.00 0.00 9 8 0.00 -0.00 -0.00 -0.05 -0.05 -0.04 0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.04 0.02 0.01 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.05 0.05 0.04 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 15 1 0.02 -0.00 -0.00 0.18 0.00 -0.04 -0.00 -0.00 0.00 16 1 0.01 -0.00 0.00 0.16 -0.05 0.06 -0.00 -0.00 0.00 17 1 0.09 -0.10 -0.02 0.05 -0.01 -0.01 0.00 -0.00 -0.00 18 1 -0.01 -0.03 -0.02 0.02 -0.01 -0.01 0.00 0.00 -0.00 19 1 -0.03 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 20 1 -0.05 0.11 0.02 -0.02 0.02 0.01 -0.01 -0.01 0.00 21 7 0.65 0.15 0.41 -0.03 -0.00 -0.02 -0.00 0.00 -0.00 22 8 -0.29 -0.20 -0.10 0.01 0.01 0.00 -0.00 -0.00 0.00 23 8 -0.26 0.07 -0.25 0.02 -0.01 0.01 0.00 -0.00 0.00 24 1 0.07 0.20 -0.08 -0.00 0.02 0.02 0.01 0.31 0.95 58 59 60 A A A Frequencies -- 3067.7913 3093.0468 3134.0785 Red. masses -- 1.0353 1.0577 1.1069 Frc consts -- 5.7408 5.9622 6.4058 IR Inten -- 15.4990 13.3781 0.3916 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.01 -0.03 0.05 11 6 -0.04 -0.03 -0.02 -0.01 0.01 0.00 0.01 0.04 -0.06 12 1 0.51 -0.25 -0.08 0.08 -0.04 -0.01 0.03 -0.01 -0.02 13 1 0.01 0.54 -0.23 -0.00 -0.04 0.02 -0.01 -0.50 0.20 14 1 -0.11 0.03 0.56 0.01 0.00 -0.04 -0.09 0.04 0.51 15 1 -0.00 -0.00 0.00 0.05 0.64 -0.28 0.03 0.43 -0.17 16 1 -0.00 -0.00 -0.00 -0.10 0.02 0.69 0.06 -0.03 -0.46 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3141.3335 3154.8844 3237.1208 Red. masses -- 1.1021 1.1088 1.0912 Frc consts -- 6.4078 6.5025 6.7373 IR Inten -- 23.3670 48.2374 0.1166 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 0.01 0.01 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.02 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 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 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.01 0.00 0.01 0.04 -0.06 -0.00 0.00 0.00 11 6 -0.06 0.06 0.03 0.01 0.03 -0.05 -0.00 -0.00 0.00 12 1 0.72 -0.35 -0.11 -0.01 0.01 -0.01 0.00 -0.00 0.00 13 1 -0.02 -0.35 0.16 -0.01 -0.43 0.17 0.00 0.00 -0.00 14 1 0.06 -0.01 -0.41 -0.08 0.03 0.47 -0.00 0.00 0.00 15 1 -0.01 -0.10 0.04 -0.04 -0.49 0.19 0.00 -0.00 0.00 16 1 0.01 -0.00 -0.06 -0.07 0.03 0.52 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.15 -0.09 -0.02 18 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.91 0.20 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.20 -0.13 -0.03 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 -0.07 -0.01 21 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3245.5369 3258.0069 3260.1278 Red. masses -- 1.0908 1.0945 1.0968 Frc consts -- 6.7696 6.8451 6.8683 IR Inten -- 11.1668 9.0737 2.2520 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 -0.07 -0.04 -0.00 -0.02 -0.02 -0.00 0.02 0.01 0.00 3 6 0.03 -0.01 -0.00 -0.05 0.03 0.01 0.05 -0.03 -0.01 4 6 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.05 -0.03 -0.01 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 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 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 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.05 -0.03 -0.01 0.58 0.33 0.06 0.61 0.35 0.07 18 1 0.01 0.22 0.05 -0.00 0.00 0.00 0.01 0.25 0.05 19 1 -0.29 0.18 0.04 0.56 -0.36 -0.07 -0.50 0.32 0.07 20 1 0.79 0.45 0.04 0.26 0.15 0.01 -0.21 -0.12 -0.01 21 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 196.06098 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1646.571330 3733.884177 4944.899378 X 0.999865 -0.014183 0.008263 Y 0.014082 0.999827 0.012179 Z -0.008434 -0.012061 0.999892 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05260 0.02320 0.01752 Rotational constants (GHZ): 1.09606 0.48334 0.36497 Zero-point vibrational energy 485112.1 (Joules/Mol) 115.94457 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.48 72.48 95.70 109.75 138.32 (Kelvin) 160.13 237.76 261.46 360.24 382.08 418.91 475.57 524.12 561.32 603.12 651.14 760.42 859.44 933.82 977.45 989.35 1107.46 1179.23 1180.83 1227.91 1234.03 1254.06 1344.45 1374.28 1453.13 1475.02 1496.67 1529.45 1537.28 1604.84 1645.27 1663.73 1694.57 1704.38 1733.65 1860.75 1882.03 1891.62 1983.37 2029.05 2039.17 2079.41 2084.32 2165.97 2174.80 2190.67 2205.71 2262.17 2367.17 2431.30 2560.64 4295.29 4413.87 4450.20 4509.24 4519.68 4539.18 4657.49 4669.60 4687.55 4690.60 Zero-point correction= 0.184769 (Hartree/Particle) Thermal correction to Energy= 0.198171 Thermal correction to Enthalpy= 0.199115 Thermal correction to Gibbs Free Energy= 0.142845 Sum of electronic and zero-point Energies= -704.114586 Sum of electronic and thermal Energies= -704.101185 Sum of electronic and thermal Enthalpies= -704.100241 Sum of electronic and thermal Free Energies= -704.156510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.354 47.929 118.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.786 Vibrational 122.577 41.968 44.918 Vibration 1 0.593 1.985 6.109 Vibration 2 0.595 1.977 4.802 Vibration 3 0.598 1.970 4.254 Vibration 4 0.599 1.965 3.984 Vibration 5 0.603 1.952 3.531 Vibration 6 0.607 1.940 3.246 Vibration 7 0.624 1.885 2.489 Vibration 8 0.630 1.865 2.311 Vibration 9 0.663 1.762 1.728 Vibration 10 0.671 1.736 1.625 Vibration 11 0.687 1.690 1.467 Vibration 12 0.713 1.615 1.257 Vibration 13 0.738 1.546 1.104 Vibration 14 0.758 1.491 1.000 Vibration 15 0.782 1.429 0.895 Vibration 16 0.811 1.355 0.788 Vibration 17 0.883 1.187 0.591 Vibration 18 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.197579D-65 -65.704259 -151.289647 Total V=0 0.192178D+20 19.283705 44.402371 Vib (Bot) 0.927696D-80 -80.032595 -184.281859 Vib (Bot) 1 0.794925D+01 0.900326 2.073077 Vib (Bot) 2 0.410323D+01 0.613126 1.411774 Vib (Bot) 3 0.310217D+01 0.491666 1.132103 Vib (Bot) 4 0.270128D+01 0.431570 0.993726 Vib (Bot) 5 0.213632D+01 0.329666 0.759085 Vib (Bot) 6 0.183975D+01 0.264759 0.609630 Vib (Bot) 7 0.122137D+01 0.086847 0.199973 Vib (Bot) 8 0.110457D+01 0.043193 0.099456 Vib (Bot) 9 0.779374D+00 -0.108254 -0.249264 Vib (Bot) 10 0.729390D+00 -0.137040 -0.315546 Vib (Bot) 11 0.656387D+00 -0.182840 -0.421005 Vib (Bot) 12 0.565096D+00 -0.247878 -0.570760 Vib (Bot) 13 0.501716D+00 -0.299542 -0.689722 Vib (Bot) 14 0.460127D+00 -0.337122 -0.776253 Vib (Bot) 15 0.419138D+00 -0.377642 -0.869554 Vib (Bot) 16 0.378133D+00 -0.422356 -0.972509 Vib (Bot) 17 0.303014D+00 -0.518537 -1.193975 Vib (Bot) 18 0.250658D+00 -0.600918 -1.383665 Vib (V=0) 0.902337D+05 4.955369 11.410159 Vib (V=0) 1 0.846495D+01 0.927625 2.135935 Vib (V=0) 2 0.463358D+01 0.665917 1.533329 Vib (V=0) 3 0.364221D+01 0.561365 1.292590 Vib (V=0) 4 0.324717D+01 0.511504 1.177783 Vib (V=0) 5 0.269405D+01 0.430406 0.991047 Vib (V=0) 6 0.240648D+01 0.381383 0.878167 Vib (V=0) 7 0.181975D+01 0.260012 0.598700 Vib (V=0) 8 0.171247D+01 0.233622 0.537935 Vib (V=0) 9 0.142597D+01 0.154111 0.354854 Vib (V=0) 10 0.138431D+01 0.141234 0.325204 Vib (V=0) 11 0.132513D+01 0.122259 0.281513 Vib (V=0) 12 0.125454D+01 0.098485 0.226770 Vib (V=0) 13 0.120832D+01 0.082182 0.189232 Vib (V=0) 14 0.117950D+01 0.071697 0.165089 Vib (V=0) 15 0.115244D+01 0.061618 0.141881 Vib (V=0) 16 0.112688D+01 0.051880 0.119457 Vib (V=0) 17 0.108465D+01 0.035290 0.081259 Vib (V=0) 18 0.105931D+01 0.025024 0.057619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107905D+09 8.033041 18.496760 Rotational 0.197376D+07 6.295295 14.495452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001697 0.000004951 0.000003898 2 6 -0.000004125 -0.000001231 -0.000006560 3 6 0.000003333 -0.000011828 0.000002230 4 6 0.000002349 -0.000024081 0.000005950 5 6 0.000000601 -0.000014584 -0.000005586 6 6 0.000002757 0.000000508 0.000002339 7 6 0.000017372 0.000003139 0.000008176 8 8 -0.000004429 0.000019751 -0.000003221 9 8 -0.000005880 -0.000000123 0.000010384 10 6 0.000001100 0.000010988 -0.000014451 11 6 -0.000002504 -0.000001532 0.000001031 12 1 -0.000000541 0.000002638 -0.000001155 13 1 0.000003303 -0.000009386 0.000002303 14 1 -0.000009456 -0.000005039 -0.000006093 15 1 -0.000002765 0.000013889 0.000000200 16 1 0.000009266 0.000008882 0.000008176 17 1 0.000002889 -0.000017540 0.000002589 18 1 0.000001930 -0.000027826 0.000002060 19 1 0.000002313 -0.000018408 0.000000110 20 1 0.000000843 0.000001018 0.000000665 21 7 -0.000006232 0.000026737 -0.000005684 22 8 -0.000007973 0.000018569 -0.000003149 23 8 -0.000013340 0.000009731 -0.000009154 24 1 0.000007493 0.000010777 0.000004941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027826 RMS 0.000009373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011541 RMS 0.000001897 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 --- 0.00140 0.00197 0.00265 0.00289 0.00777 Eigenvalues --- 0.01130 0.01346 0.01720 0.01981 0.02085 Eigenvalues --- 0.02212 0.02350 0.03193 0.03330 0.04450 Eigenvalues --- 0.04611 0.04630 0.04640 0.05082 0.06130 Eigenvalues --- 0.06252 0.07573 0.09551 0.11056 0.11474 Eigenvalues --- 0.12156 0.12344 0.12845 0.12960 0.13597 Eigenvalues --- 0.14361 0.16790 0.16996 0.17602 0.18149 Eigenvalues --- 0.19017 0.19769 0.20985 0.21424 0.22084 Eigenvalues --- 0.23913 0.24841 0.29374 0.29760 0.31011 Eigenvalues --- 0.32328 0.32683 0.34109 0.34302 0.34358 Eigenvalues --- 0.34918 0.35130 0.35783 0.36371 0.36926 Eigenvalues --- 0.37081 0.37178 0.37315 0.37723 0.41703 Eigenvalues --- 0.46890 0.49530 0.54227 0.63596 0.82612 Eigenvalues --- 0.86032 Angle between quadratic step and forces= 76.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033509 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79433 -0.00000 0.00000 -0.00001 -0.00001 2.79432 R2 2.80740 -0.00000 0.00000 0.00000 0.00000 2.80740 R3 2.95543 -0.00000 0.00000 -0.00001 -0.00001 2.95542 R4 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09045 R5 2.58755 0.00000 0.00000 0.00001 0.00001 2.58756 R6 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R7 2.66161 -0.00000 0.00000 -0.00001 -0.00001 2.66160 R8 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R9 2.68321 0.00000 0.00000 0.00002 0.00002 2.68323 R10 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R11 2.58197 -0.00000 0.00000 -0.00001 -0.00001 2.58196 R12 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R13 2.84242 -0.00000 0.00000 -0.00001 -0.00001 2.84241 R14 2.29716 0.00001 0.00000 0.00002 0.00002 2.29718 R15 2.50122 -0.00001 0.00000 -0.00002 -0.00002 2.50120 R16 2.76873 0.00001 0.00000 0.00005 0.00005 2.76878 R17 2.85952 -0.00000 0.00000 -0.00001 -0.00001 2.85951 R18 2.06553 -0.00000 0.00000 -0.00001 -0.00001 2.06552 R19 2.06536 -0.00000 0.00000 -0.00001 -0.00001 2.06535 R20 2.06863 0.00000 0.00000 0.00000 0.00000 2.06864 R21 2.06775 -0.00000 0.00000 -0.00000 -0.00000 2.06775 R22 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R23 2.29881 0.00000 0.00000 0.00000 0.00000 2.29881 R24 2.29864 0.00000 0.00000 0.00001 0.00001 2.29865 A1 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04768 A2 1.89526 -0.00000 0.00000 -0.00003 -0.00003 1.89523 A3 1.86175 -0.00000 0.00000 0.00001 0.00001 1.86176 A4 1.98963 0.00000 0.00000 -0.00001 -0.00001 1.98962 A5 1.85819 0.00000 0.00000 0.00003 0.00003 1.85822 A6 1.78792 0.00000 0.00000 0.00001 0.00001 1.78793 A7 2.10781 -0.00000 0.00000 0.00000 0.00000 2.10782 A8 2.04576 0.00000 0.00000 0.00002 0.00002 2.04578 A9 2.12950 -0.00000 0.00000 -0.00002 -0.00002 2.12948 A10 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A11 2.10914 0.00000 0.00000 0.00001 0.00001 2.10915 A12 2.09642 -0.00000 0.00000 -0.00001 -0.00001 2.09641 A13 2.14592 -0.00000 0.00000 -0.00000 -0.00000 2.14592 A14 2.07424 -0.00000 0.00000 -0.00000 -0.00000 2.07423 A15 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 A16 2.09477 -0.00000 0.00000 -0.00001 -0.00001 2.09476 A17 2.08702 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A18 2.10138 0.00000 0.00000 0.00001 0.00001 2.10139 A19 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A20 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 A21 2.14524 -0.00000 0.00000 0.00001 0.00001 2.14525 A22 2.11518 0.00000 0.00000 -0.00000 -0.00000 2.11518 A23 1.95246 0.00000 0.00000 0.00001 0.00001 1.95247 A24 2.21528 -0.00000 0.00000 -0.00001 -0.00001 2.21527 A25 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 A26 1.87366 -0.00000 0.00000 -0.00002 -0.00002 1.87364 A27 1.87829 -0.00000 0.00000 -0.00003 -0.00003 1.87825 A28 1.87996 -0.00000 0.00000 -0.00002 -0.00002 1.87995 A29 1.96550 0.00000 0.00000 0.00001 0.00001 1.96551 A30 1.96599 0.00000 0.00000 0.00002 0.00002 1.96602 A31 1.89645 0.00000 0.00000 0.00003 0.00003 1.89648 A32 1.90233 0.00000 0.00000 0.00001 0.00001 1.90234 A33 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A34 1.93843 -0.00000 0.00000 -0.00000 -0.00000 1.93843 A35 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A36 1.89130 -0.00000 0.00000 -0.00000 -0.00000 1.89130 A37 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A38 2.00982 0.00000 0.00000 0.00001 0.00001 2.00982 A39 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A40 2.22547 -0.00000 0.00000 -0.00001 -0.00001 2.22546 D1 0.13558 0.00000 0.00000 -0.00002 -0.00002 0.13556 D2 -3.02159 0.00000 0.00000 0.00002 0.00002 -3.02157 D3 2.42288 0.00000 0.00000 -0.00006 -0.00006 2.42282 D4 -0.73428 0.00000 0.00000 -0.00003 -0.00003 -0.73431 D5 -1.94475 -0.00000 0.00000 -0.00006 -0.00006 -1.94481 D6 1.18127 0.00000 0.00000 -0.00002 -0.00002 1.18125 D7 -0.11035 0.00000 0.00000 0.00009 0.00009 -0.11026 D8 -3.10802 0.00000 0.00000 0.00003 0.00003 -3.10799 D9 -2.35346 0.00000 0.00000 0.00014 0.00014 -2.35332 D10 0.93205 0.00000 0.00000 0.00009 0.00009 0.93214 D11 1.97186 0.00000 0.00000 0.00012 0.00012 1.97199 D12 -1.02581 0.00000 0.00000 0.00006 0.00006 -1.02574 D13 0.99554 -0.00000 0.00000 0.00014 0.00014 0.99568 D14 -2.12613 0.00000 0.00000 0.00021 0.00021 -2.12592 D15 -2.96930 -0.00000 0.00000 0.00010 0.00010 -2.96920 D16 0.19222 0.00000 0.00000 0.00017 0.00017 0.19239 D17 -0.96952 -0.00000 0.00000 0.00013 0.00013 -0.96939 D18 2.19199 0.00000 0.00000 0.00020 0.00020 2.19219 D19 -0.10022 -0.00000 0.00000 -0.00006 -0.00006 -0.10028 D20 3.09724 -0.00000 0.00000 -0.00003 -0.00003 3.09721 D21 3.05771 -0.00000 0.00000 -0.00010 -0.00010 3.05761 D22 -0.02802 -0.00000 0.00000 -0.00006 -0.00006 -0.02808 D23 0.03855 0.00000 0.00000 0.00007 0.00007 0.03862 D24 -3.08857 -0.00000 0.00000 0.00003 0.00003 -3.08855 D25 3.12469 0.00000 0.00000 0.00004 0.00004 3.12473 D26 -0.00243 -0.00000 0.00000 -0.00001 -0.00001 -0.00244 D27 -0.01492 -0.00000 0.00000 -0.00000 -0.00000 -0.01492 D28 3.11961 -0.00000 0.00000 -0.00004 -0.00004 3.11957 D29 3.11229 0.00000 0.00000 0.00005 0.00005 3.11233 D30 -0.03636 0.00000 0.00000 0.00000 0.00000 -0.03636 D31 0.05304 -0.00000 0.00000 -0.00008 -0.00008 0.05296 D32 3.04180 -0.00000 0.00000 -0.00002 -0.00002 3.04178 D33 -3.08144 0.00000 0.00000 -0.00004 -0.00004 -3.08147 D34 -0.09267 0.00000 0.00000 0.00002 0.00002 -0.09265 D35 0.30139 -0.00000 0.00000 -0.00029 -0.00029 0.30110 D36 -2.86310 -0.00000 0.00000 -0.00028 -0.00028 -2.86338 D37 -2.69103 -0.00000 0.00000 -0.00035 -0.00035 -2.69137 D38 0.42768 -0.00000 0.00000 -0.00034 -0.00034 0.42734 D39 -3.11611 0.00000 0.00000 0.00005 0.00005 -3.11606 D40 0.00099 0.00000 0.00000 0.00006 0.00006 0.00104 D41 3.13811 -0.00000 0.00000 -0.00029 -0.00029 3.13782 D42 -1.02516 -0.00000 0.00000 -0.00031 -0.00031 -1.02547 D43 1.01668 -0.00000 0.00000 -0.00030 -0.00030 1.01638 D44 3.13941 -0.00000 0.00000 -0.00001 -0.00001 3.13940 D45 -1.06145 -0.00000 0.00000 -0.00001 -0.00001 -1.06146 D46 1.05695 -0.00000 0.00000 -0.00001 -0.00001 1.05694 D47 1.07515 0.00000 0.00000 0.00004 0.00004 1.07518 D48 -3.12571 0.00000 0.00000 0.00004 0.00004 -3.12568 D49 -1.00732 0.00000 0.00000 0.00004 0.00004 -1.00728 D50 -1.07717 -0.00000 0.00000 -0.00003 -0.00003 -1.07720 D51 1.00516 -0.00000 0.00000 -0.00003 -0.00003 1.00513 D52 3.12355 -0.00000 0.00000 -0.00003 -0.00003 3.12353 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.253801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4787 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4856 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5639 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1062 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0852 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4199 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3663 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0832 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5041 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2156 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3236 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4652 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5132 -DE/DX = 0.0 ! ! R18 R(10,15) 1.093 -DE/DX = 0.0 ! ! R19 R(10,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0947 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0941 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2165 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2164 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.3238 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.5905 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.6702 -DE/DX = 0.0 ! ! A4 A(6,1,21) 113.9976 -DE/DX = 0.0 ! ! A5 A(6,1,24) 106.4667 -DE/DX = 0.0 ! ! A6 A(21,1,24) 102.4401 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7689 -DE/DX = 0.0 ! ! A8 A(1,2,20) 117.2134 -DE/DX = 0.0 ! ! A9 A(3,2,20) 122.0115 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9616 -DE/DX = 0.0 ! ! A11 A(2,3,19) 120.8449 -DE/DX = 0.0 ! ! A12 A(4,3,19) 120.1159 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9521 -DE/DX = 0.0 ! ! A14 A(3,4,18) 118.8451 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.1978 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0213 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.5772 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.4002 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5457 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.9924 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.9133 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.191 -DE/DX = 0.0 ! ! A23 A(6,7,9) 111.8678 -DE/DX = 0.0 ! ! A24 A(8,7,9) 126.9263 -DE/DX = 0.0 ! ! A25 A(7,9,10) 116.6575 -DE/DX = 0.0 ! ! A26 A(9,10,11) 107.3528 -DE/DX = 0.0 ! ! A27 A(9,10,15) 107.6178 -DE/DX = 0.0 ! ! A28 A(9,10,16) 107.714 -DE/DX = 0.0 ! ! A29 A(11,10,15) 112.615 -DE/DX = 0.0 ! ! A30 A(11,10,16) 112.6432 -DE/DX = 0.0 ! ! A31 A(15,10,16) 108.6588 -DE/DX = 0.0 ! ! A32 A(10,11,12) 108.9955 -DE/DX = 0.0 ! ! A33 A(10,11,13) 111.0571 -DE/DX = 0.0 ! ! A34 A(10,11,14) 111.064 -DE/DX = 0.0 ! ! A35 A(12,11,13) 108.3606 -DE/DX = 0.0 ! ! A36 A(12,11,14) 108.3636 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.9216 -DE/DX = 0.0 ! ! A38 A(1,21,22) 115.1541 -DE/DX = 0.0 ! ! A39 A(1,21,23) 117.3246 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.5099 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.7682 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -173.1242 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 138.8211 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -42.0713 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -111.4258 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 67.6819 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -6.3227 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -178.0767 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -134.8434 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 53.4026 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 112.9794 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -58.7745 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 57.0403 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -121.8183 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) -170.1281 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) 11.0132 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -55.5494 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 125.5919 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.7422 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 177.4586 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 175.1937 -DE/DX = 0.0 ! ! D22 D(20,2,3,19) -1.6055 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 2.2085 -DE/DX = 0.0 ! ! D24 D(2,3,4,18) -176.9623 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) 179.0316 -DE/DX = 0.0 ! ! D26 D(19,3,4,18) -0.1392 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.8549 -DE/DX = 0.0 ! ! D28 D(3,4,5,17) 178.7407 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) 178.321 -DE/DX = 0.0 ! ! D30 D(18,4,5,17) -2.0834 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 3.039 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 174.2825 -DE/DX = 0.0 ! ! D33 D(17,5,6,1) -176.5532 -DE/DX = 0.0 ! ! D34 D(17,5,6,7) -5.3097 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) 17.2681 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) -164.0434 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -154.1844 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) 24.5041 -DE/DX = 0.0 ! ! D39 D(6,7,9,10) -178.54 -DE/DX = 0.0 ! ! D40 D(8,7,9,10) 0.0565 -DE/DX = 0.0 ! ! D41 D(7,9,10,11) 179.8006 -DE/DX = 0.0 ! ! D42 D(7,9,10,15) -58.7376 -DE/DX = 0.0 ! ! D43 D(7,9,10,16) 58.2512 -DE/DX = 0.0 ! ! D44 D(9,10,11,12) 179.8748 -DE/DX = 0.0 ! ! D45 D(9,10,11,13) -60.8168 -DE/DX = 0.0 ! ! D46 D(9,10,11,14) 60.5585 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 61.6013 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) -179.0902 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -57.7149 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -61.7173 -DE/DX = 0.0 ! ! D51 D(16,10,11,13) 57.5911 -DE/DX = 0.0 ! ! D52 D(16,10,11,14) 178.9665 -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 0.433086D+01 0.110080D+02 0.367186D+02 x 0.210238D+01 0.534372D+01 0.178247D+02 y 0.130206D+01 0.330950D+01 0.110393D+02 z 0.355542D+01 0.903697D+01 0.301441D+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 0.149164D+03 0.221038D+02 0.245938D+02 aniso 0.101993D+03 0.151138D+02 0.168164D+02 xx 0.176071D+03 0.260910D+02 0.290302D+02 yx 0.111632D+02 0.165422D+01 0.184056D+01 yy 0.836768D+02 0.123996D+02 0.137964D+02 zx -0.386818D+01 -0.573205D+00 -0.637777D+00 zy 0.880185D+01 0.130430D+01 0.145123D+01 zz 0.187744D+03 0.278207D+02 0.309547D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01970465 -0.20807667 -0.04220583 6 -1.30753965 -1.19352617 2.23346311 6 -0.02498709 -1.47410334 4.46320996 6 2.59890028 -1.02959190 4.50550968 6 3.97620929 -0.21559688 2.35143349 6 2.76248186 0.13919745 0.10030661 6 4.04667041 1.22127976 -2.19301241 8 2.85099342 2.31599409 -3.82055708 8 6.52144929 0.86396526 -2.13049293 6 7.97964559 1.89802926 -4.24479384 6 10.72994590 1.27671128 -3.76868810 1 11.86850346 2.02488142 -5.32534370 1 11.39122163 2.13439079 -2.00724340 1 11.02379112 -0.76757901 -3.67066776 1 7.26011320 1.03890635 -5.97989522 1 7.62493116 3.93138687 -4.31789090 1 5.98716172 0.13243702 2.51015630 1 3.62844533 -1.34428323 6.25289971 1 -0.98434442 -2.12264183 6.15155697 1 -3.29909839 -1.65052555 2.06003178 7 -0.91747138 -1.77135253 -2.38416053 8 -3.18866786 -1.78240850 -2.73921065 8 0.69583351 -2.85884580 -3.60823709 1 -0.83379904 1.67955011 -0.42185271 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.433086D+01 0.110080D+02 0.367186D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.433086D+01 0.110080D+02 0.367186D+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 0.149164D+03 0.221038D+02 0.245938D+02 aniso 0.101993D+03 0.151138D+02 0.168164D+02 xx 0.180625D+03 0.267658D+02 0.297810D+02 yx 0.150624D+02 0.223202D+01 0.248346D+01 yy 0.867600D+02 0.128565D+02 0.143048D+02 zx -0.365471D+01 -0.541571D+00 -0.602579D+00 zy -0.175084D+02 -0.259447D+01 -0.288674D+01 zz 0.180107D+03 0.266891D+02 0.296956D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H10N1O4(1+)\BESSELMAN\24-D ec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C9H10O4N(+1) ortho arenium nitration of ethyl benzoate isom er 2\\1,1\C,-0.0110947599,-0.1105228378,0.019830464\C,0.0219865937,-0. 1894462539,1.4960496539\C,1.1975403022,-0.0302056888,2.1798835866\C,2. 3983652288,0.0887868295,1.4535032345\C,2.4450112964,0.0970340867,0.034 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IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 53 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 27.6 seconds. File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 11:20:32 2020.