Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556309/Gau-26712.inp" -scrdir="/scratch/webmo-13362/556309/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26713. 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) para arenium nitration of ethyl benzoate ----------------------------------------------------- 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 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 O 9 B10 4 A9 5 D8 0 C 11 B11 9 A10 4 D9 0 C 12 B12 11 A11 9 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 11 A15 9 D14 0 H 12 B17 11 A16 9 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 1.47393 B2 1.36772 B3 1.41775 B4 1.41882 B5 1.47374 B6 1.08574 B7 1.08362 B8 1.51786 B9 1.212 B10 1.32366 B11 1.47529 B12 1.51195 B13 1.09406 B14 1.09408 B15 1.09466 B16 1.09335 B17 1.09332 B18 1.08492 B19 1.08574 B20 1.59318 B21 1.21095 B22 1.21128 B23 1.11217 A1 120.07448 A2 119.79743 A3 122.14649 A4 117.43722 A5 117.79733 A6 121.16671 A7 121.43835 A8 120.78714 A9 111.70655 A10 116.45732 A11 107.61392 A12 111.33896 A13 111.34484 A14 108.85041 A15 107.1419 A16 107.15166 A17 118.23438 A18 117.88925 A19 112.96245 A20 115.26775 A21 115.25575 A22 106.04416 D1 -5.29115 D2 0.51553 D3 9.65757 D4 172.45824 D5 -177.30202 D6 178.03346 D7 179.01692 D8 -0.78244 D9 179.97386 D10 179.69905 D11 -60.97109 D12 60.96588 D13 179.99734 D14 -58.39762 D15 57.78809 D16 178.21226 D17 -172.50647 D18 143.71038 D19 23.00112 D20 -159.53858 D21 -108.56664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4739 estimate D2E/DX2 ! ! R2 R(1,6) 1.4737 estimate D2E/DX2 ! ! R3 R(1,21) 1.5932 estimate D2E/DX2 ! ! R4 R(1,24) 1.1122 estimate D2E/DX2 ! ! R5 R(2,3) 1.3677 estimate D2E/DX2 ! ! R6 R(2,20) 1.0857 estimate D2E/DX2 ! ! R7 R(3,4) 1.4177 estimate D2E/DX2 ! ! R8 R(3,19) 1.0849 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 estimate D2E/DX2 ! ! R10 R(4,9) 1.5179 estimate D2E/DX2 ! ! R11 R(5,6) 1.3685 estimate D2E/DX2 ! ! R12 R(5,8) 1.0836 estimate D2E/DX2 ! ! R13 R(6,7) 1.0857 estimate D2E/DX2 ! ! R14 R(9,10) 1.212 estimate D2E/DX2 ! ! R15 R(9,11) 1.3237 estimate D2E/DX2 ! ! R16 R(11,12) 1.4753 estimate D2E/DX2 ! ! R17 R(12,13) 1.5119 estimate D2E/DX2 ! ! R18 R(12,17) 1.0933 estimate D2E/DX2 ! ! R19 R(12,18) 1.0933 estimate D2E/DX2 ! ! R20 R(13,14) 1.0941 estimate D2E/DX2 ! ! R21 R(13,15) 1.0941 estimate D2E/DX2 ! ! R22 R(13,16) 1.0947 estimate D2E/DX2 ! ! R23 R(21,22) 1.211 estimate D2E/DX2 ! ! R24 R(21,23) 1.2113 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.4372 estimate D2E/DX2 ! ! A2 A(2,1,21) 112.9624 estimate D2E/DX2 ! ! A3 A(2,1,24) 106.0442 estimate D2E/DX2 ! ! A4 A(6,1,21) 112.858 estimate D2E/DX2 ! ! A5 A(6,1,24) 106.0234 estimate D2E/DX2 ! ! A6 A(21,1,24) 99.2971 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0745 estimate D2E/DX2 ! ! A8 A(1,2,20) 117.8893 estimate D2E/DX2 ! ! A9 A(3,2,20) 121.9994 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.7974 estimate D2E/DX2 ! ! A11 A(2,3,19) 121.9265 estimate D2E/DX2 ! ! A12 A(4,3,19) 118.2344 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.1465 estimate D2E/DX2 ! ! A14 A(3,4,9) 116.3983 estimate D2E/DX2 ! ! A15 A(5,4,9) 121.4384 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5825 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.2073 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.1667 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.2368 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.7973 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.9332 estimate D2E/DX2 ! ! A22 A(4,9,10) 120.7871 estimate D2E/DX2 ! ! A23 A(4,9,11) 111.7065 estimate D2E/DX2 ! ! A24 A(10,9,11) 127.506 estimate D2E/DX2 ! ! A25 A(9,11,12) 116.4573 estimate D2E/DX2 ! ! A26 A(11,12,13) 107.6139 estimate D2E/DX2 ! ! A27 A(11,12,17) 107.1419 estimate D2E/DX2 ! ! A28 A(11,12,18) 107.1517 estimate D2E/DX2 ! ! A29 A(13,12,17) 113.0881 estimate D2E/DX2 ! ! A30 A(13,12,18) 113.0899 estimate D2E/DX2 ! ! A31 A(17,12,18) 108.4216 estimate D2E/DX2 ! ! A32 A(12,13,14) 111.339 estimate D2E/DX2 ! ! A33 A(12,13,15) 111.3448 estimate D2E/DX2 ! ! A34 A(12,13,16) 108.8504 estimate D2E/DX2 ! ! A35 A(14,13,15) 109.0551 estimate D2E/DX2 ! ! A36 A(14,13,16) 108.0717 estimate D2E/DX2 ! ! A37 A(15,13,16) 108.0687 estimate D2E/DX2 ! ! A38 A(1,21,22) 115.2678 estimate D2E/DX2 ! ! A39 A(1,21,23) 115.2557 estimate D2E/DX2 ! ! A40 A(22,21,23) 129.4169 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 9.6576 estimate D2E/DX2 ! ! D2 D(6,1,2,20) -172.5065 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 143.7104 estimate D2E/DX2 ! ! D4 D(21,1,2,20) -38.4537 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -108.5666 estimate D2E/DX2 ! ! D6 D(24,1,2,20) 69.2693 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -9.5808 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 172.4582 estimate D2E/DX2 ! ! D9 D(21,1,6,5) -143.6792 estimate D2E/DX2 ! ! D10 D(21,1,6,7) 38.3598 estimate D2E/DX2 ! ! D11 D(24,1,6,5) 108.6545 estimate D2E/DX2 ! ! D12 D(24,1,6,7) -69.3064 estimate D2E/DX2 ! ! D13 D(2,1,21,22) 23.0011 estimate D2E/DX2 ! ! D14 D(2,1,21,23) -159.5386 estimate D2E/DX2 ! ! D15 D(6,1,21,22) 159.1953 estimate D2E/DX2 ! ! D16 D(6,1,21,23) -23.3444 estimate D2E/DX2 ! ! D17 D(24,1,21,22) -88.9317 estimate D2E/DX2 ! ! D18 D(24,1,21,23) 88.5286 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -5.2912 estimate D2E/DX2 ! ! D20 D(1,2,3,19) 177.0998 estimate D2E/DX2 ! ! D21 D(20,2,3,4) 176.9643 estimate D2E/DX2 ! ! D22 D(20,2,3,19) -0.6448 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.5155 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -178.0122 estimate D2E/DX2 ! ! D25 D(19,3,4,5) 178.2123 estimate D2E/DX2 ! ! D26 D(19,3,4,9) -0.3154 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.4208 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -178.0488 estimate D2E/DX2 ! ! D29 D(9,4,5,6) 178.0335 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.4055 estimate D2E/DX2 ! ! D31 D(3,4,9,10) -2.4441 estimate D2E/DX2 ! ! D32 D(3,4,9,11) 177.7565 estimate D2E/DX2 ! ! D33 D(5,4,9,10) 179.0169 estimate D2E/DX2 ! ! D34 D(5,4,9,11) -0.7824 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 5.1177 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -177.0077 estimate D2E/DX2 ! ! D37 D(8,5,6,1) -177.302 estimate D2E/DX2 ! ! D38 D(8,5,6,7) 0.5726 estimate D2E/DX2 ! ! D39 D(4,9,11,12) 179.9739 estimate D2E/DX2 ! ! D40 D(10,9,11,12) 0.1911 estimate D2E/DX2 ! ! D41 D(9,11,12,13) 179.6991 estimate D2E/DX2 ! ! D42 D(9,11,12,17) -58.3976 estimate D2E/DX2 ! ! D43 D(9,11,12,18) 57.7881 estimate D2E/DX2 ! ! D44 D(11,12,13,14) -60.9711 estimate D2E/DX2 ! ! D45 D(11,12,13,15) 60.9659 estimate D2E/DX2 ! ! D46 D(11,12,13,16) 179.9973 estimate D2E/DX2 ! ! D47 D(17,12,13,14) -179.1031 estimate D2E/DX2 ! ! D48 D(17,12,13,15) -57.1661 estimate D2E/DX2 ! ! D49 D(17,12,13,16) 61.8654 estimate D2E/DX2 ! ! D50 D(18,12,13,14) 57.174 estimate D2E/DX2 ! ! D51 D(18,12,13,15) 179.111 estimate D2E/DX2 ! ! D52 D(18,12,13,16) -61.8576 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 1.473931 3 6 0 1.183590 0.000000 2.159330 4 6 0 2.407182 -0.113455 1.452249 5 6 0 2.455003 -0.218154 0.038101 6 6 0 1.289434 -0.219424 -0.679066 7 1 0 1.278788 -0.345482 -1.757409 8 1 0 3.414740 -0.334762 -0.451335 9 6 0 3.670890 -0.152152 2.292153 10 8 0 3.617787 -0.043939 3.498143 11 8 0 4.751617 -0.306855 1.543701 12 6 0 6.042593 -0.357870 2.255918 13 6 0 7.128971 -0.544532 1.221064 14 1 0 6.995982 -1.479345 0.668418 15 1 0 7.151701 0.289018 0.512757 16 1 0 8.097901 -0.585129 1.728817 17 1 0 6.139222 0.576610 2.815216 18 1 0 5.984369 -1.183580 2.970181 19 1 0 1.219244 0.046589 3.242662 20 1 0 -0.958948 0.036236 1.981799 21 7 0 -1.182403 -0.868232 -0.621544 22 8 0 -2.136269 -1.037773 0.104955 23 8 0 -1.016544 -1.221559 -1.768215 24 1 0 -0.340331 1.013224 -0.307381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473931 0.000000 3 C 2.462436 1.367720 0.000000 4 C 2.813614 2.409951 1.417748 0.000000 5 C 2.464972 2.852409 2.482678 1.418824 0.000000 6 C 1.473743 2.519163 2.848831 2.408961 1.368533 7 H 2.200714 3.492307 3.933098 3.410134 2.150245 8 H 3.460668 3.934357 3.450459 2.165129 1.083624 9 C 4.330421 3.764050 2.495486 1.517858 2.561930 10 O 5.032625 4.145811 2.778428 2.378251 3.654354 11 O 5.005501 4.762026 3.633728 2.354176 2.747569 12 C 6.459889 6.103483 4.873121 3.731198 4.220075 13 C 7.253257 7.154208 6.043543 4.747059 4.832380 14 H 7.181853 7.195907 6.180225 4.851509 4.754828 15 H 7.175881 7.221787 6.197828 4.853359 4.747788 16 H 8.301035 8.123013 6.952367 5.716927 5.902159 17 H 6.778493 6.310434 5.031993 4.032616 4.681611 18 H 6.784947 6.281106 5.010570 4.030577 4.688876 19 H 3.464618 2.148752 1.084919 2.154620 3.444764 20 H 2.201913 1.085737 2.150186 3.410815 3.936717 21 N 1.593180 2.557913 3.753000 4.213719 3.753460 22 O 2.377316 2.741297 4.039665 4.828303 4.664336 23 O 2.377425 3.610689 4.664591 4.829201 4.039956 24 H 1.112174 2.077382 3.071420 3.451742 3.074011 6 7 8 9 10 6 C 0.000000 7 H 1.085738 0.000000 8 H 2.140582 2.503644 0.000000 9 C 3.808411 4.707279 2.761464 0.000000 10 O 4.785509 5.760440 3.965373 1.212000 0.000000 11 O 4.115222 4.791593 2.401706 1.323664 2.274762 12 C 5.588007 6.229028 3.772978 2.380885 2.742510 13 C 6.149502 6.567767 4.078778 3.641362 4.214748 14 H 5.997316 6.313207 3.922909 3.931182 4.634646 15 H 6.003759 6.328297 3.909405 3.934073 4.638097 16 H 7.230966 7.662343 5.171822 4.483664 4.847146 17 H 6.030267 6.736688 4.350144 2.626281 2.684978 18 H 6.024036 6.722723 4.362368 2.622165 2.679223 19 H 3.931366 5.015772 4.314076 2.636955 2.413809 20 H 3.492963 4.374340 5.018658 4.644050 4.822056 21 N 2.556216 2.760602 4.631122 5.705861 6.379115 22 O 3.608300 3.950985 5.622934 6.268273 6.753561 23 O 2.740083 2.456863 4.707108 6.293032 7.113251 24 H 2.076946 2.563242 3.992286 4.919915 5.591628 11 12 13 14 15 11 O 0.000000 12 C 1.475288 0.000000 13 C 2.410891 1.511947 0.000000 14 H 2.679184 2.164905 1.094065 0.000000 15 H 2.679237 2.164993 1.094085 1.782017 0.000000 16 H 3.362933 2.133957 1.094663 1.771523 1.771505 17 H 2.079112 1.093346 2.185837 3.093498 2.531628 18 H 2.079223 1.093325 2.185843 2.531591 3.093565 19 H 3.935614 4.939833 6.273847 6.505837 6.534922 20 H 5.737612 7.017980 8.144350 8.203833 8.246490 21 N 6.341611 7.793641 8.519327 8.302015 8.490180 22 O 7.074405 8.484262 9.345248 9.160267 9.391116 23 O 6.713953 8.171354 8.703078 8.378795 8.614227 24 H 5.576473 7.013709 7.781595 7.809390 7.571502 16 17 18 19 20 16 H 0.000000 17 H 2.523158 0.000000 18 H 2.523122 1.773770 0.000000 19 H 7.071543 4.966872 4.928892 0.000000 20 H 9.081663 7.167329 7.118602 2.516823 0.000000 21 N 9.577494 8.216148 8.022628 4.640785 2.765030 22 O 10.372080 8.856382 8.612522 4.720223 2.462138 23 O 9.783015 8.685980 8.453794 5.631681 3.955752 24 H 8.826358 7.205959 7.454541 3.996180 2.564671 21 22 23 24 21 N 0.000000 22 O 1.210952 0.000000 23 O 1.211282 2.190052 0.000000 24 H 2.085105 2.757173 2.754189 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 2.276564 -0.068227 0.518862 2 6 0 1.780231 1.292414 0.245401 3 6 0 0.436810 1.521610 0.129870 4 6 0 -0.469161 0.431555 0.161602 5 6 0 -0.032241 -0.908809 0.321565 6 6 0 1.305006 -1.173701 0.441919 7 1 0 1.684966 -2.187933 0.518018 8 1 0 -0.763298 -1.708553 0.307226 9 6 0 -1.937827 0.769188 -0.019831 10 8 0 -2.299878 1.919819 -0.137773 11 8 0 -2.693335 -0.317682 -0.022357 12 6 0 -4.143969 -0.109407 -0.191935 13 6 0 -4.806613 -1.468272 -0.172672 14 1 0 -4.444851 -2.099232 -0.989982 15 1 0 -4.634626 -1.981751 0.778002 16 1 0 -5.886225 -1.337098 -0.297244 17 1 0 -4.473773 0.540031 0.623457 18 1 0 -4.285020 0.423065 -1.136359 19 1 0 0.035968 2.517799 -0.024994 20 1 0 2.508694 2.094621 0.177356 21 7 0 3.644408 -0.393179 -0.230558 22 8 0 4.305621 0.572551 -0.541310 23 8 0 3.893769 -1.571053 -0.363359 24 1 0 2.645098 -0.055886 1.568129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8802461 0.2915457 0.2583171 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 853.0045405716 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= 6.16D-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= 12241200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1299 1278. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2003 1988. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -704.300033260 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.24112 -19.24100 -19.23081 -19.18194 -14.63007 Alpha occ. eigenvalues -- -10.36405 -10.31622 -10.31258 -10.29587 -10.29523 Alpha occ. eigenvalues -- -10.26684 -10.26520 -10.26222 -10.19079 -1.28551 Alpha occ. eigenvalues -- -1.14199 -1.12178 -1.05818 -0.94492 -0.86333 Alpha occ. eigenvalues -- -0.83188 -0.79639 -0.75019 -0.68367 -0.67781 Alpha occ. eigenvalues -- -0.65121 -0.61059 -0.60072 -0.59569 -0.57429 Alpha occ. eigenvalues -- -0.56310 -0.53683 -0.52887 -0.51763 -0.50044 Alpha occ. eigenvalues -- -0.49912 -0.49862 -0.46269 -0.45313 -0.42222 Alpha occ. eigenvalues -- -0.41350 -0.40248 -0.39819 -0.37642 -0.37569 Alpha occ. eigenvalues -- -0.36529 -0.35373 -0.34657 -0.33547 -0.32820 Alpha occ. eigenvalues -- -0.31969 Alpha virt. eigenvalues -- -0.19265 -0.10473 -0.06910 -0.03802 0.03622 Alpha virt. eigenvalues -- 0.06086 0.08745 0.09915 0.10844 0.11066 Alpha virt. eigenvalues -- 0.11752 0.14055 0.14289 0.14521 0.16149 Alpha virt. eigenvalues -- 0.16629 0.17285 0.19063 0.20795 0.20973 Alpha virt. eigenvalues -- 0.22957 0.23551 0.24958 0.26320 0.31244 Alpha virt. eigenvalues -- 0.33404 0.37993 0.41819 0.43117 0.45731 Alpha virt. eigenvalues -- 0.46660 0.48408 0.48982 0.50594 0.51382 Alpha virt. eigenvalues -- 0.51940 0.52631 0.53363 0.54419 0.55282 Alpha virt. eigenvalues -- 0.55498 0.55860 0.57555 0.58167 0.61896 Alpha virt. eigenvalues -- 0.63481 0.63755 0.64236 0.68238 0.68902 Alpha virt. eigenvalues -- 0.70467 0.72381 0.73541 0.74028 0.75716 Alpha virt. eigenvalues -- 0.78246 0.78360 0.78913 0.80258 0.80520 Alpha virt. eigenvalues -- 0.81295 0.84359 0.85990 0.87867 0.88356 Alpha virt. eigenvalues -- 0.89538 0.90007 0.90806 0.91285 0.92275 Alpha virt. eigenvalues -- 0.94638 0.95644 0.96407 0.97304 0.98064 Alpha virt. eigenvalues -- 1.00480 1.01433 1.05428 1.06536 1.08550 Alpha virt. eigenvalues -- 1.08927 1.10909 1.15588 1.20432 1.23699 Alpha virt. eigenvalues -- 1.24449 1.25730 1.28749 1.32230 1.33404 Alpha virt. eigenvalues -- 1.34517 1.36805 1.38063 1.39875 1.41557 Alpha virt. eigenvalues -- 1.42221 1.43136 1.46665 1.46908 1.48411 Alpha virt. eigenvalues -- 1.57823 1.61424 1.62267 1.64998 1.65233 Alpha virt. eigenvalues -- 1.67852 1.69134 1.70366 1.74635 1.75671 Alpha virt. eigenvalues -- 1.76587 1.77809 1.81323 1.82986 1.85771 Alpha virt. eigenvalues -- 1.87467 1.87960 1.91336 1.91831 1.93416 Alpha virt. eigenvalues -- 1.94305 1.94719 1.96326 1.97698 1.98821 Alpha virt. eigenvalues -- 1.99847 2.05396 2.07570 2.09234 2.09576 Alpha virt. eigenvalues -- 2.10836 2.13065 2.14156 2.15385 2.17424 Alpha virt. eigenvalues -- 2.24543 2.27248 2.27505 2.30376 2.31930 Alpha virt. eigenvalues -- 2.34425 2.42690 2.43269 2.43800 2.46167 Alpha virt. eigenvalues -- 2.49387 2.50357 2.54510 2.59784 2.63607 Alpha virt. eigenvalues -- 2.66052 2.67105 2.68380 2.70212 2.73066 Alpha virt. eigenvalues -- 2.78601 2.82096 2.82471 2.85628 2.90655 Alpha virt. eigenvalues -- 2.93503 3.00713 3.08041 3.12634 3.29251 Alpha virt. eigenvalues -- 3.62678 3.77805 3.85405 3.92949 4.01540 Alpha virt. eigenvalues -- 4.04945 4.11529 4.17736 4.23691 4.27714 Alpha virt. eigenvalues -- 4.38264 4.41183 4.50219 4.63732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336005 0.342204 -0.028462 -0.037020 -0.031916 0.345588 2 C 0.342204 4.978166 0.495287 -0.004537 -0.020721 -0.051674 3 C -0.028462 0.495287 4.931600 0.463778 -0.067801 -0.022121 4 C -0.037020 -0.004537 0.463778 4.967852 0.447387 0.001692 5 C -0.031916 -0.020721 -0.067801 0.447387 4.938003 0.501446 6 C 0.345588 -0.051674 -0.022121 0.001692 0.501446 4.967292 7 H -0.035609 0.003065 0.000221 0.002662 -0.019199 0.354783 8 H 0.004166 -0.000275 0.004458 -0.036281 0.368261 -0.036922 9 C 0.000139 0.005757 -0.038359 0.320706 -0.038462 0.004345 10 O -0.000015 0.001049 0.003021 -0.085415 0.003836 -0.000084 11 O -0.000006 -0.000056 0.003901 -0.095131 0.005047 0.000533 12 C 0.000000 0.000001 -0.000109 0.006778 -0.000317 -0.000005 13 C 0.000000 -0.000000 -0.000000 -0.000094 -0.000076 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000020 -0.000008 0.000000 15 H -0.000000 0.000000 0.000000 -0.000020 -0.000006 0.000000 16 H 0.000000 0.000000 -0.000000 0.000004 0.000001 0.000000 17 H 0.000000 -0.000000 0.000000 -0.000111 0.000035 0.000001 18 H -0.000000 -0.000000 0.000003 -0.000143 0.000040 0.000001 19 H 0.004111 -0.035293 0.365051 -0.040140 0.004752 -0.000331 20 H -0.035806 0.356052 -0.020465 0.002867 0.000244 0.003006 21 N 0.184444 -0.026300 0.001187 -0.000115 0.001195 -0.026237 22 O -0.103977 0.006817 0.000957 -0.000008 0.000011 0.003812 23 O -0.104020 0.003817 0.000012 -0.000006 0.000949 0.006665 24 H 0.329248 -0.017909 -0.001618 0.000206 -0.001395 -0.018126 7 8 9 10 11 12 1 C -0.035609 0.004166 0.000139 -0.000015 -0.000006 0.000000 2 C 0.003065 -0.000275 0.005757 0.001049 -0.000056 0.000001 3 C 0.000221 0.004458 -0.038359 0.003021 0.003901 -0.000109 4 C 0.002662 -0.036281 0.320706 -0.085415 -0.095131 0.006778 5 C -0.019199 0.368261 -0.038462 0.003836 0.005047 -0.000317 6 C 0.354783 -0.036922 0.004345 -0.000084 0.000533 -0.000005 7 H 0.429502 -0.003709 -0.000074 0.000000 -0.000001 -0.000000 8 H -0.003709 0.459108 -0.008394 0.000138 0.011592 -0.000385 9 C -0.000074 -0.008394 4.277311 0.535455 0.298585 -0.015111 10 O 0.000000 0.000138 0.535455 8.060348 -0.074742 0.000723 11 O -0.000001 0.011592 0.298585 -0.074742 8.235348 0.175140 12 C -0.000000 -0.000385 -0.015111 0.000723 0.175140 4.842812 13 C -0.000000 0.000088 0.003580 0.000650 -0.039630 0.378298 14 H -0.000000 0.000084 0.000024 -0.000008 0.000140 -0.030099 15 H -0.000000 0.000085 0.000013 -0.000008 0.000141 -0.030067 16 H -0.000000 -0.000001 -0.000031 0.000010 0.002551 -0.028168 17 H -0.000000 0.000030 -0.003612 0.004950 -0.031808 0.376939 18 H -0.000000 0.000029 -0.003647 0.004996 -0.031712 0.376772 19 H 0.000008 -0.000070 -0.008124 0.015610 0.000323 -0.000013 20 H -0.000077 0.000008 -0.000075 0.000002 0.000000 -0.000000 21 N -0.004007 -0.000028 0.000002 -0.000000 -0.000000 0.000000 22 O 0.000114 0.000001 -0.000000 0.000000 -0.000000 0.000000 23 O 0.010557 0.000001 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000132 -0.000113 0.000003 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000003 4 C -0.000094 -0.000020 -0.000020 0.000004 -0.000111 -0.000143 5 C -0.000076 -0.000008 -0.000006 0.000001 0.000035 0.000040 6 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000001 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H 0.000088 0.000084 0.000085 -0.000001 0.000030 0.000029 9 C 0.003580 0.000024 0.000013 -0.000031 -0.003612 -0.003647 10 O 0.000650 -0.000008 -0.000008 0.000010 0.004950 0.004996 11 O -0.039630 0.000140 0.000141 0.002551 -0.031808 -0.031712 12 C 0.378298 -0.030099 -0.030067 -0.028168 0.376939 0.376772 13 C 5.076394 0.376381 0.376344 0.369583 -0.035128 -0.035074 14 H 0.376381 0.532262 -0.028950 -0.024905 0.004393 -0.005027 15 H 0.376344 -0.028950 0.532326 -0.024910 -0.005021 0.004393 16 H 0.369583 -0.024905 -0.024910 0.528684 -0.000492 -0.000498 17 H -0.035128 0.004393 -0.005021 -0.000492 0.538470 -0.039718 18 H -0.035074 -0.005027 0.004393 -0.000498 -0.039718 0.538610 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 N -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.004111 -0.035806 0.184444 -0.103977 -0.104020 0.329248 2 C -0.035293 0.356052 -0.026300 0.006817 0.003817 -0.017909 3 C 0.365051 -0.020465 0.001187 0.000957 0.000012 -0.001618 4 C -0.040140 0.002867 -0.000115 -0.000008 -0.000006 0.000206 5 C 0.004752 0.000244 0.001195 0.000011 0.000949 -0.001395 6 C -0.000331 0.003006 -0.026237 0.003812 0.006665 -0.018126 7 H 0.000008 -0.000077 -0.004007 0.000114 0.010557 -0.000132 8 H -0.000070 0.000008 -0.000028 0.000001 0.000001 -0.000113 9 C -0.008124 -0.000075 0.000002 -0.000000 -0.000000 0.000003 10 O 0.015610 0.000002 -0.000000 0.000000 -0.000000 0.000000 11 O 0.000323 0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000013 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.462945 -0.003579 -0.000028 0.000002 0.000001 -0.000112 20 H -0.003579 0.430220 -0.003935 0.010322 0.000109 -0.000121 21 N -0.000028 -0.003935 5.741706 0.314283 0.313750 -0.019625 22 O 0.000002 0.010322 0.314283 8.181845 -0.083676 -0.000901 23 O 0.000001 0.000109 0.313750 -0.083676 8.182618 -0.000902 24 H -0.000112 -0.000121 -0.019625 -0.000901 -0.000902 0.383308 Mulliken charges: 1 1 C -0.169076 2 C -0.035451 3 C -0.090543 4 C 0.085108 5 C -0.091305 6 C -0.033664 7 H 0.261895 8 H 0.238130 9 C 0.669969 10 O -0.470516 11 O -0.460215 12 C -0.053190 13 C -0.471316 14 H 0.175732 15 H 0.175680 16 H 0.178173 17 H 0.191072 18 H 0.190977 19 H 0.234890 20 H 0.261227 21 N 0.523709 22 O -0.329601 23 O -0.329873 24 H 0.348187 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179111 2 C 0.225777 3 C 0.144347 4 C 0.085108 5 C 0.146825 6 C 0.228231 9 C 0.669969 10 O -0.470516 11 O -0.460215 12 C 0.328859 13 C 0.058269 21 N 0.523709 22 O -0.329601 23 O -0.329873 Electronic spatial extent (au): = 3980.7430 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2660 Y= -1.0694 Z= 3.0333 Tot= 3.2273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5507 YY= -72.3250 ZZ= -73.2613 XY= 9.6219 XZ= 9.2308 YZ= -0.5963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1616 YY= -5.6127 ZZ= -6.5490 XY= 9.6219 XZ= 9.2308 YZ= -0.5963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -118.0761 YYY= -4.3251 ZZZ= -0.4488 XYY= 18.3842 XXY= -11.2808 XXZ= 23.4683 XZZ= 9.3229 YZZ= -0.8193 YYZ= 3.8201 XYZ= -3.1968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3752.6522 YYYY= -630.9679 ZZZZ= -119.9501 XXXY= 88.6932 XXXZ= 117.3960 YYYX= 35.5504 YYYZ= -4.8526 ZZZX= 2.0689 ZZZY= -0.6848 XXYY= -821.4441 XXZZ= -665.8606 YYZZ= -131.7207 XXYZ= 1.4688 YYXZ= 3.6431 ZZXY= -11.1632 N-N= 8.530045405716D+02 E-N=-3.331632308010D+03 KE= 6.977736393621D+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 -0.002706053 -0.003885107 -0.001121826 2 6 -0.001324773 -0.000563374 0.000254155 3 6 0.001937652 0.000363950 -0.000453856 4 6 -0.003073755 0.000189673 -0.002423356 5 6 0.001248218 0.000478442 0.002256404 6 6 -0.000821129 -0.001079893 -0.001052997 7 1 0.000632115 0.000373720 0.001117300 8 1 -0.001138829 0.000158388 -0.000363401 9 6 -0.004117738 -0.000067623 -0.005811702 10 8 0.003534425 0.000041399 0.004220817 11 8 0.004195242 -0.000128192 0.003255860 12 6 -0.004588079 0.000380098 -0.000541410 13 6 0.000705045 -0.000036474 0.000101006 14 1 -0.000557392 0.000077784 -0.000015044 15 1 -0.000568311 0.000009677 -0.000003378 16 1 0.000030868 0.000026401 0.000327348 17 1 0.000591012 -0.000066167 -0.000610705 18 1 0.000610022 -0.000176410 -0.000569990 19 1 -0.001153153 0.000035531 -0.001325874 20 1 0.001291144 0.000241035 -0.000108924 21 7 0.013333091 0.009296853 0.006715234 22 8 -0.005226078 -0.003287561 -0.001676048 23 8 -0.004408221 -0.003430046 -0.002962937 24 1 0.001574675 0.001047898 0.000793321 ------------------------------------------------------------------- Cartesian Forces: Max 0.013333091 RMS 0.002865091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008211361 RMS 0.001506120 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 0.00242 0.00530 0.00608 0.00696 Eigenvalues --- 0.01206 0.01333 0.01507 0.01614 0.01740 Eigenvalues --- 0.01969 0.01979 0.02206 0.02246 0.02702 Eigenvalues --- 0.03781 0.05339 0.05452 0.05605 0.05933 Eigenvalues --- 0.06673 0.06992 0.11332 0.13545 0.15979 Eigenvalues --- 0.15984 0.15989 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.18956 0.20908 0.21934 0.21936 Eigenvalues --- 0.23387 0.24283 0.24992 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30574 0.31156 Eigenvalues --- 0.32371 0.33768 0.34279 0.34345 0.34347 Eigenvalues --- 0.34429 0.34431 0.34714 0.35115 0.35310 Eigenvalues --- 0.35310 0.35406 0.35560 0.41075 0.41951 Eigenvalues --- 0.48399 0.51340 0.61028 0.99018 0.99353 Eigenvalues --- 0.99507 RFO step: Lambda=-1.07709277D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03278289 RMS(Int)= 0.00043340 Iteration 2 RMS(Cart)= 0.00061226 RMS(Int)= 0.00007478 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00007478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78533 -0.00125 0.00000 -0.00354 -0.00354 2.78178 R2 2.78497 -0.00107 0.00000 -0.00305 -0.00305 2.78192 R3 3.01067 -0.00496 0.00000 -0.02032 -0.02032 2.99035 R4 2.10170 0.00025 0.00000 0.00078 0.00078 2.10248 R5 2.58462 -0.00165 0.00000 -0.00321 -0.00321 2.58140 R6 2.05175 -0.00118 0.00000 -0.00334 -0.00334 2.04840 R7 2.67916 -0.00184 0.00000 -0.00427 -0.00427 2.67488 R8 2.05020 -0.00136 0.00000 -0.00384 -0.00384 2.04636 R9 2.68119 -0.00233 0.00000 -0.00543 -0.00543 2.67576 R10 2.86834 0.00008 0.00000 0.00026 0.00026 2.86860 R11 2.58615 -0.00133 0.00000 -0.00260 -0.00260 2.58356 R12 2.04775 -0.00086 0.00000 -0.00241 -0.00241 2.04534 R13 2.05175 -0.00116 0.00000 -0.00327 -0.00327 2.04848 R14 2.29035 0.00405 0.00000 0.00409 0.00409 2.29444 R15 2.50136 -0.00082 0.00000 -0.00135 -0.00135 2.50001 R16 2.78789 -0.00392 0.00000 -0.01114 -0.01114 2.77675 R17 2.85716 -0.00060 0.00000 -0.00193 -0.00193 2.85524 R18 2.06612 -0.00031 0.00000 -0.00090 -0.00090 2.06522 R19 2.06608 -0.00027 0.00000 -0.00077 -0.00077 2.06531 R20 2.06748 -0.00001 0.00000 -0.00003 -0.00003 2.06745 R21 2.06752 0.00001 0.00000 0.00002 0.00002 2.06754 R22 2.06861 0.00018 0.00000 0.00053 0.00053 2.06914 R23 2.28837 0.00355 0.00000 0.00357 0.00357 2.29194 R24 2.28899 0.00322 0.00000 0.00324 0.00324 2.29223 A1 2.04967 0.00089 0.00000 0.00369 0.00367 2.05334 A2 1.97157 -0.00051 0.00000 0.00014 0.00014 1.97170 A3 1.85082 -0.00058 0.00000 -0.00854 -0.00855 1.84227 A4 1.96974 -0.00021 0.00000 0.00166 0.00165 1.97139 A5 1.85046 -0.00067 0.00000 -0.00906 -0.00907 1.84139 A6 1.73306 0.00104 0.00000 0.01147 0.01148 1.74454 A7 2.09570 -0.00081 0.00000 -0.00425 -0.00433 2.09137 A8 2.05756 0.00092 0.00000 0.00503 0.00497 2.06252 A9 2.12929 -0.00012 0.00000 -0.00147 -0.00153 2.12776 A10 2.09086 -0.00010 0.00000 -0.00081 -0.00082 2.09004 A11 2.12802 -0.00110 0.00000 -0.00660 -0.00660 2.12142 A12 2.06358 0.00120 0.00000 0.00762 0.00762 2.07120 A13 2.13186 0.00100 0.00000 0.00368 0.00368 2.13554 A14 2.03153 0.00072 0.00000 0.00306 0.00306 2.03460 A15 2.11950 -0.00172 0.00000 -0.00669 -0.00669 2.11281 A16 2.08711 -0.00025 0.00000 -0.00148 -0.00149 2.08562 A17 2.08056 0.00098 0.00000 0.00611 0.00611 2.08667 A18 2.11476 -0.00073 0.00000 -0.00447 -0.00447 2.11029 A19 2.09853 -0.00075 0.00000 -0.00401 -0.00412 2.09440 A20 2.05595 0.00099 0.00000 0.00546 0.00535 2.06130 A21 2.12814 -0.00026 0.00000 -0.00232 -0.00243 2.12571 A22 2.10813 0.00411 0.00000 0.01634 0.01633 2.12446 A23 1.94965 0.00032 0.00000 0.00125 0.00123 1.95088 A24 2.22540 -0.00442 0.00000 -0.01763 -0.01765 2.20775 A25 2.03256 -0.00002 0.00000 -0.00007 -0.00007 2.03250 A26 1.87822 -0.00098 0.00000 -0.00500 -0.00500 1.87321 A27 1.86998 0.00071 0.00000 0.00426 0.00424 1.87422 A28 1.87015 0.00072 0.00000 0.00506 0.00504 1.87519 A29 1.97376 -0.00048 0.00000 -0.00512 -0.00512 1.96864 A30 1.97379 -0.00036 0.00000 -0.00379 -0.00379 1.97000 A31 1.89231 0.00049 0.00000 0.00545 0.00543 1.89775 A32 1.94323 -0.00048 0.00000 -0.00362 -0.00363 1.93960 A33 1.94333 -0.00056 0.00000 -0.00421 -0.00422 1.93912 A34 1.89980 -0.00012 0.00000 0.00057 0.00057 1.90037 A35 1.90337 0.00029 0.00000 -0.00058 -0.00060 1.90277 A36 1.88621 0.00046 0.00000 0.00429 0.00430 1.89050 A37 1.88616 0.00047 0.00000 0.00404 0.00404 1.89019 A38 2.01180 0.00399 0.00000 0.01665 0.01621 2.02802 A39 2.01159 0.00424 0.00000 0.01763 0.01720 2.02879 A40 2.25875 -0.00821 0.00000 -0.03195 -0.03239 2.22637 D1 0.16856 0.00014 0.00000 0.01958 0.01960 0.18816 D2 -3.01081 -0.00021 0.00000 -0.00101 -0.00101 -3.01182 D3 2.50822 0.00021 0.00000 0.02637 0.02639 2.53461 D4 -0.67114 -0.00014 0.00000 0.00578 0.00578 -0.66537 D5 -1.89485 0.00090 0.00000 0.03528 0.03529 -1.85955 D6 1.20898 0.00054 0.00000 0.01469 0.01468 1.22366 D7 -0.16722 -0.00025 0.00000 -0.02343 -0.02345 -0.19066 D8 3.00996 0.00022 0.00000 0.00375 0.00376 3.01373 D9 -2.50768 -0.00018 0.00000 -0.02955 -0.02958 -2.53725 D10 0.66951 0.00028 0.00000 -0.00238 -0.00236 0.66714 D11 1.89638 -0.00095 0.00000 -0.03885 -0.03886 1.85752 D12 -1.20963 -0.00049 0.00000 -0.01168 -0.01165 -1.22127 D13 0.40145 -0.00038 0.00000 -0.02719 -0.02718 0.37426 D14 -2.78447 -0.00021 0.00000 0.02135 0.02135 -2.76312 D15 2.77848 0.00021 0.00000 -0.01972 -0.01973 2.75876 D16 -0.40744 0.00038 0.00000 0.02882 0.02881 -0.37863 D17 -1.55215 -0.00008 0.00000 -0.02350 -0.02349 -1.57564 D18 1.54512 0.00009 0.00000 0.02504 0.02504 1.57016 D19 -0.09235 0.00008 0.00000 -0.00532 -0.00529 -0.09764 D20 3.09097 -0.00014 0.00000 -0.01161 -0.01157 3.07940 D21 3.08861 0.00042 0.00000 0.01600 0.01598 3.10459 D22 -0.01125 0.00021 0.00000 0.00970 0.00970 -0.00156 D23 0.00900 -0.00008 0.00000 -0.00553 -0.00553 0.00347 D24 -3.10690 -0.00014 0.00000 -0.00795 -0.00798 -3.11488 D25 3.11039 0.00007 0.00000 0.00021 0.00024 3.11063 D26 -0.00551 0.00001 0.00000 -0.00222 -0.00221 -0.00772 D27 -0.00735 -0.00001 0.00000 0.00171 0.00171 -0.00563 D28 -3.10754 -0.00012 0.00000 -0.00251 -0.00253 -3.11006 D29 3.10727 0.00009 0.00000 0.00441 0.00441 3.11168 D30 0.00708 -0.00002 0.00000 0.00019 0.00018 0.00726 D31 -0.04266 0.00011 0.00000 0.01789 0.01785 -0.02481 D32 3.10244 0.00027 0.00000 0.02856 0.02860 3.13104 D33 3.12443 0.00001 0.00000 0.01532 0.01527 3.13971 D34 -0.01366 0.00017 0.00000 0.02598 0.02603 0.01237 D35 0.08932 0.00011 0.00000 0.01273 0.01269 0.10201 D36 -3.08937 -0.00035 0.00000 -0.01543 -0.01539 -3.10476 D37 -3.09450 0.00027 0.00000 0.01730 0.01724 -3.07726 D38 0.00999 -0.00020 0.00000 -0.01087 -0.01084 -0.00085 D39 3.14114 -0.00012 0.00000 -0.00735 -0.00727 3.13387 D40 0.00334 0.00003 0.00000 0.00411 0.00402 0.00736 D41 3.13634 0.00018 0.00000 0.01689 0.01689 -3.12996 D42 -1.01923 -0.00053 0.00000 0.01041 0.01039 -1.00884 D43 1.00859 0.00074 0.00000 0.02134 0.02136 1.02996 D44 -1.06415 0.00016 0.00000 0.00299 0.00299 -1.06116 D45 1.06406 -0.00020 0.00000 -0.00326 -0.00325 1.06080 D46 3.14155 -0.00004 0.00000 -0.00047 -0.00047 3.14108 D47 -3.12594 0.00020 0.00000 0.00399 0.00398 -3.12196 D48 -0.99774 -0.00016 0.00000 -0.00226 -0.00226 -0.99999 D49 1.07975 0.00000 0.00000 0.00053 0.00052 1.08028 D50 0.99787 0.00020 0.00000 0.00374 0.00374 1.00161 D51 3.12608 -0.00015 0.00000 -0.00251 -0.00250 3.12357 D52 -1.07962 0.00001 0.00000 0.00028 0.00028 -1.07934 Item Value Threshold Converged? Maximum Force 0.008211 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.118753 0.001800 NO RMS Displacement 0.032968 0.001200 NO Predicted change in Energy=-5.480810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012998 -0.002035 -0.001368 2 6 0 0.001810 0.004725 1.470632 3 6 0 1.181610 -0.005090 2.159098 4 6 0 2.403276 -0.141441 1.457285 5 6 0 2.457730 -0.266272 0.047899 6 6 0 1.296430 -0.263058 -0.673556 7 1 0 1.292513 -0.389950 -1.750105 8 1 0 3.414963 -0.397603 -0.439885 9 6 0 3.667806 -0.179425 2.296235 10 8 0 3.635360 -0.071623 3.505167 11 8 0 4.749336 -0.321551 1.547711 12 6 0 6.035676 -0.360755 2.256868 13 6 0 7.119605 -0.510002 1.214888 14 1 0 6.995774 -1.436831 0.646914 15 1 0 7.118442 0.336122 0.521267 16 1 0 8.092051 -0.541501 1.717142 17 1 0 6.122150 0.567040 2.827902 18 1 0 5.999241 -1.200640 2.955245 19 1 0 1.207439 0.056858 3.239905 20 1 0 -0.955295 0.073240 1.974856 21 7 0 -1.188001 -0.822786 -0.624300 22 8 0 -2.151911 -0.988881 0.092826 23 8 0 -1.035809 -1.216427 -1.761508 24 1 0 -0.278674 1.027317 -0.306668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472057 0.000000 3 C 2.456272 1.366020 0.000000 4 C 2.803663 2.405947 1.415486 0.000000 5 C 2.459463 2.851166 2.480697 1.415950 0.000000 6 C 1.472130 2.518986 2.846693 2.404242 1.367159 7 H 2.201300 3.492110 3.929667 3.403366 2.146123 8 H 3.452844 3.932118 3.449151 2.165267 1.082347 9 C 4.320655 3.762321 2.496071 1.517997 2.554768 10 O 5.042036 4.165075 2.799503 2.390968 3.657513 11 O 4.993459 4.759349 3.633540 2.354701 2.739334 12 C 6.442124 6.095842 4.868061 3.725824 4.205969 13 C 7.227805 7.140963 6.033759 4.736914 4.811897 14 H 7.158077 7.188333 6.175847 4.840018 4.724709 15 H 7.132659 7.187320 6.168054 4.830837 4.723261 16 H 8.277402 8.112406 6.945305 5.708742 5.882831 17 H 6.756504 6.294199 5.018323 4.026234 4.674484 18 H 6.783312 6.294932 5.027202 4.036924 4.676324 19 H 3.454852 2.141632 1.082889 2.155709 3.443333 20 H 2.201981 1.083968 2.146263 3.404992 3.934104 21 N 1.582427 2.547384 3.745796 4.206482 3.748721 22 O 2.381085 2.743012 4.043474 4.830075 4.666151 23 O 2.381772 3.607574 4.664272 4.831514 4.047414 24 H 1.112586 2.069580 3.046029 3.416194 3.047457 6 7 8 9 10 6 C 0.000000 7 H 1.084009 0.000000 8 H 2.135623 2.494299 0.000000 9 C 3.801325 4.696722 2.756425 0.000000 10 O 4.792595 5.762651 3.964627 1.214163 0.000000 11 O 4.106094 4.778064 2.395177 1.322950 2.266063 12 C 5.572915 6.209209 3.760581 2.375130 2.720913 13 C 6.126709 6.539159 4.058975 3.632287 4.192554 14 H 5.966900 6.274459 3.883727 3.921314 4.617985 15 H 5.973478 6.295058 3.895885 3.914485 4.604539 16 H 7.209259 7.634034 5.152535 4.476650 4.824926 17 H 6.019704 6.723047 4.351761 2.619863 2.655316 18 H 6.013625 6.704538 4.341690 2.629214 2.676757 19 H 3.927523 5.010696 4.315153 2.645704 2.445746 20 H 3.492485 4.375217 5.015159 4.641141 4.841173 21 N 2.547179 2.758212 4.626236 5.702832 6.393868 22 O 3.606275 3.952110 5.623475 6.275295 6.780703 23 O 2.744429 2.470684 4.714502 6.297987 7.132199 24 H 2.068968 2.561403 3.961199 4.879142 5.572918 11 12 13 14 15 11 O 0.000000 12 C 1.469392 0.000000 13 C 2.400928 1.510926 0.000000 14 H 2.664914 2.161406 1.094047 0.000000 15 H 2.664354 2.161095 1.094093 1.781628 0.000000 16 H 3.354225 2.133694 1.094944 1.774493 1.774332 17 H 2.076800 1.092868 2.180997 3.087948 2.523190 18 H 2.077550 1.092916 2.181980 2.525323 3.088446 19 H 3.943571 4.944961 6.275008 6.516098 6.512214 20 H 5.734208 7.010105 8.131527 8.201417 8.207756 21 N 6.341990 7.790771 8.514503 8.304649 8.464773 22 O 7.084436 8.492008 9.351436 9.175391 9.374360 23 O 6.724555 8.178351 8.710267 8.387812 8.608907 24 H 5.526215 6.954817 7.707984 7.739440 7.475329 16 17 18 19 20 16 H 0.000000 17 H 2.518563 0.000000 18 H 2.519368 1.776517 0.000000 19 H 7.076349 4.958267 4.962228 0.000000 20 H 9.071868 7.145751 7.137893 2.505601 0.000000 21 N 9.575010 8.202903 8.038182 4.630765 2.759099 22 O 10.381584 8.852209 8.641734 4.720477 2.470227 23 O 9.791545 8.687912 8.469944 5.627393 3.953497 24 H 8.753629 7.141984 7.417283 3.965917 2.563871 21 22 23 24 21 N 0.000000 22 O 1.212840 0.000000 23 O 1.212995 2.176240 0.000000 24 H 2.085820 2.780947 2.779244 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 2.264831 -0.076235 0.513735 2 6 0 1.778500 1.288180 0.251426 3 6 0 0.437804 1.519905 0.129571 4 6 0 -0.466769 0.431198 0.137701 5 6 0 -0.036122 -0.910873 0.272994 6 6 0 1.298652 -1.180532 0.394596 7 1 0 1.672008 -2.195679 0.466409 8 1 0 -0.764584 -1.710857 0.243938 9 6 0 -1.936410 0.768057 -0.038359 10 8 0 -2.319252 1.914511 -0.153533 11 8 0 -2.693205 -0.317010 -0.028983 12 6 0 -4.139505 -0.107670 -0.182288 13 6 0 -4.799205 -1.465815 -0.126293 14 1 0 -4.443319 -2.110805 -0.935164 15 1 0 -4.607896 -1.957465 0.832206 16 1 0 -5.881062 -1.339150 -0.237835 17 1 0 -4.461358 0.553056 0.626546 18 1 0 -4.297399 0.402290 -1.135952 19 1 0 0.045772 2.520111 -0.006615 20 1 0 2.504544 2.092277 0.215724 21 7 0 3.646284 -0.386002 -0.193163 22 8 0 4.319042 0.575853 -0.498472 23 8 0 3.907151 -1.557231 -0.370727 24 1 0 2.588761 -0.078027 1.578119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9020064 0.2915195 0.2581793 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 853.7853761188 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000616 0.000216 -0.000385 Ang= -0.09 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= 12168588. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2002 1314. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 1424 183. Error on total polarization charges = 0.00556 SCF Done: E(RB3LYP) = -704.300538116 A.U. after 12 cycles NFock= 12 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 -0.005620420 -0.003745375 -0.002887835 2 6 -0.001248920 0.000730540 0.000177922 3 6 0.001601540 0.000380087 -0.000037616 4 6 -0.000086111 -0.000253193 0.000467942 5 6 0.001008589 0.000185763 0.000991033 6 6 -0.000432799 0.000804122 -0.001296356 7 1 -0.000030509 -0.000387250 0.000015084 8 1 -0.000149288 -0.000126183 -0.000172896 9 6 -0.001213842 0.001369992 -0.001027747 10 8 -0.000532237 -0.000449922 0.000825985 11 8 0.002241985 -0.000648286 0.000551976 12 6 -0.002446576 0.000361129 -0.000806649 13 6 0.001060990 -0.000127894 -0.000177953 14 1 -0.000051956 -0.000006415 -0.000087718 15 1 -0.000072750 -0.000039101 -0.000069481 16 1 -0.000053284 -0.000026595 -0.000140030 17 1 0.000165354 -0.000058525 0.000098185 18 1 0.000146096 -0.000032452 0.000016150 19 1 -0.000244492 -0.000090216 0.000173319 20 1 -0.000042498 -0.000250889 0.000027251 21 7 0.007638165 -0.002131883 0.004778860 22 8 -0.003324677 0.001914494 0.001852323 23 8 0.000209648 0.001306074 -0.003919877 24 1 0.001477991 0.001321978 0.000648130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007638165 RMS 0.001702654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062031 RMS 0.000844633 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.05D-04 DEPred=-5.48D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9657D-01 Trust test= 9.21D-01 RLast= 1.32D-01 DXMaxT set to 3.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00270 0.00552 0.00608 0.00707 Eigenvalues --- 0.01178 0.01347 0.01526 0.01616 0.01832 Eigenvalues --- 0.01969 0.02007 0.02205 0.02248 0.02701 Eigenvalues --- 0.03628 0.05388 0.05500 0.05623 0.05937 Eigenvalues --- 0.06242 0.06960 0.11180 0.13517 0.15224 Eigenvalues --- 0.15953 0.15977 0.15990 0.15999 0.16000 Eigenvalues --- 0.16012 0.18085 0.19017 0.21329 0.21927 Eigenvalues --- 0.21972 0.23406 0.24986 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.29634 0.30858 0.32083 Eigenvalues --- 0.32799 0.34074 0.34303 0.34345 0.34348 Eigenvalues --- 0.34414 0.34431 0.34484 0.34709 0.35310 Eigenvalues --- 0.35353 0.35538 0.35867 0.41013 0.41967 Eigenvalues --- 0.48386 0.51972 0.61428 0.96470 0.99425 Eigenvalues --- 0.99901 RFO step: Lambda=-3.10263173D-03 EMin= 2.29980975D-03 Quartic linear search produced a step of -0.06380. Iteration 1 RMS(Cart)= 0.10052484 RMS(Int)= 0.01609565 Iteration 2 RMS(Cart)= 0.01937289 RMS(Int)= 0.00606164 Iteration 3 RMS(Cart)= 0.00071002 RMS(Int)= 0.00601875 Iteration 4 RMS(Cart)= 0.00001387 RMS(Int)= 0.00601874 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00601874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78178 0.00023 0.00023 -0.00985 -0.00961 2.77217 R2 2.78192 0.00025 0.00019 -0.00832 -0.00810 2.77382 R3 2.99035 -0.00506 0.00130 -0.07928 -0.07799 2.91237 R4 2.10248 0.00066 -0.00005 0.00418 0.00413 2.10662 R5 2.58140 0.00072 0.00021 -0.00830 -0.00810 2.57330 R6 2.04840 0.00003 0.00021 -0.00985 -0.00963 2.03877 R7 2.67488 -0.00041 0.00027 -0.01368 -0.01342 2.66146 R8 2.04636 0.00016 0.00024 -0.01099 -0.01075 2.03562 R9 2.67576 -0.00015 0.00035 -0.01655 -0.01621 2.65954 R10 2.86860 -0.00107 -0.00002 -0.00243 -0.00245 2.86615 R11 2.58356 0.00079 0.00017 -0.00630 -0.00613 2.57743 R12 2.04534 -0.00004 0.00015 -0.00727 -0.00711 2.03823 R13 2.04848 0.00003 0.00021 -0.00963 -0.00942 2.03906 R14 2.29444 0.00080 -0.00026 0.01297 0.01270 2.30714 R15 2.50001 0.00117 0.00009 -0.00226 -0.00217 2.49784 R16 2.77675 -0.00164 0.00071 -0.03742 -0.03671 2.74004 R17 2.85524 0.00095 0.00012 -0.00292 -0.00280 2.85244 R18 2.06522 0.00002 0.00006 -0.00263 -0.00257 2.06265 R19 2.06531 0.00004 0.00005 -0.00220 -0.00215 2.06316 R20 2.06745 0.00004 0.00000 0.00001 0.00002 2.06747 R21 2.06754 0.00002 -0.00000 0.00009 0.00009 2.06763 R22 2.06914 -0.00011 -0.00003 0.00129 0.00126 2.07040 R23 2.29194 0.00346 -0.00023 0.01389 0.01366 2.30560 R24 2.29223 0.00329 -0.00021 0.01274 0.01254 2.30477 A1 2.05334 0.00053 -0.00023 0.01357 0.01316 2.06650 A2 1.97170 -0.00018 -0.00001 0.00139 0.00124 1.97295 A3 1.84227 -0.00056 0.00055 -0.03241 -0.03199 1.81029 A4 1.97139 -0.00013 -0.00011 0.00604 0.00579 1.97718 A5 1.84139 -0.00061 0.00058 -0.03449 -0.03405 1.80734 A6 1.74454 0.00094 -0.00073 0.04305 0.04249 1.78704 A7 2.09137 -0.00046 0.00028 -0.01443 -0.01454 2.07683 A8 2.06252 0.00024 -0.00032 0.01543 0.01472 2.07724 A9 2.12776 0.00022 0.00010 -0.00373 -0.00400 2.12375 A10 2.09004 0.00003 0.00005 -0.00232 -0.00232 2.08772 A11 2.12142 -0.00027 0.00042 -0.02101 -0.02060 2.10081 A12 2.07120 0.00024 -0.00049 0.02374 0.02324 2.09445 A13 2.13554 0.00045 -0.00023 0.01249 0.01223 2.14776 A14 2.03460 -0.00028 -0.00020 0.00805 0.00787 2.04246 A15 2.11281 -0.00017 0.00043 -0.02043 -0.01999 2.09282 A16 2.08562 -0.00006 0.00009 -0.00450 -0.00443 2.08119 A17 2.08667 0.00026 -0.00039 0.01929 0.01890 2.10556 A18 2.11029 -0.00020 0.00029 -0.01445 -0.01418 2.09611 A19 2.09440 -0.00045 0.00026 -0.01369 -0.01401 2.08039 A20 2.06130 0.00026 -0.00034 0.01657 0.01557 2.07687 A21 2.12571 0.00020 0.00016 -0.00659 -0.00704 2.11867 A22 2.12446 -0.00054 -0.00104 0.04649 0.04544 2.16990 A23 1.95088 0.00000 -0.00008 0.00377 0.00368 1.95456 A24 2.20775 0.00055 0.00113 -0.05015 -0.04904 2.15871 A25 2.03250 0.00079 0.00000 0.00271 0.00272 2.03522 A26 1.87321 0.00021 0.00032 -0.01350 -0.01322 1.86000 A27 1.87422 0.00006 -0.00027 0.01397 0.01353 1.88775 A28 1.87519 -0.00001 -0.00032 0.01505 0.01461 1.88980 A29 1.96864 -0.00011 0.00033 -0.01555 -0.01523 1.95341 A30 1.97000 -0.00016 0.00024 -0.01254 -0.01229 1.95770 A31 1.89775 0.00002 -0.00035 0.01498 0.01441 1.91216 A32 1.93960 -0.00002 0.00023 -0.01086 -0.01071 1.92889 A33 1.93912 -0.00007 0.00027 -0.01289 -0.01271 1.92641 A34 1.90037 0.00017 -0.00004 0.00276 0.00275 1.90312 A35 1.90277 -0.00004 0.00004 -0.00227 -0.00243 1.90034 A36 1.89050 -0.00003 -0.00027 0.01258 0.01232 1.90283 A37 1.89019 -0.00001 -0.00026 0.01196 0.01172 1.90192 A38 2.02802 -0.00058 -0.00103 0.04558 0.00964 2.03766 A39 2.02879 -0.00067 -0.00110 0.04816 0.01218 2.04097 A40 2.22637 0.00126 0.00207 -0.09164 -0.12925 2.09711 D1 0.18816 -0.00017 -0.00125 0.04836 0.04729 0.23545 D2 -3.01182 -0.00013 0.00006 -0.00354 -0.00348 -3.01530 D3 2.53461 -0.00000 -0.00168 0.07454 0.07304 2.60765 D4 -0.66537 0.00003 -0.00037 0.02265 0.02226 -0.64311 D5 -1.85955 0.00072 -0.00225 0.10804 0.10584 -1.75371 D6 1.22366 0.00075 -0.00094 0.05614 0.05506 1.27872 D7 -0.19066 0.00019 0.00150 -0.05735 -0.05602 -0.24669 D8 3.01373 0.00009 -0.00024 0.00861 0.00847 3.02220 D9 -2.53725 0.00005 0.00189 -0.08152 -0.07987 -2.61712 D10 0.66714 -0.00005 0.00015 -0.01556 -0.01538 0.65176 D11 1.85752 -0.00067 0.00248 -0.11591 -0.11344 1.74409 D12 -1.22127 -0.00077 0.00074 -0.04994 -0.04895 -1.27022 D13 0.37426 0.00136 0.00173 0.22858 0.22473 0.59899 D14 -2.76312 -0.00187 -0.00136 -0.26340 -0.25910 -3.02222 D15 2.75876 0.00183 0.00126 0.25714 0.25270 3.01145 D16 -0.37863 -0.00140 -0.00184 -0.23484 -0.23114 -0.60977 D17 -1.57564 0.00158 0.00150 0.24249 0.23841 -1.33723 D18 1.57016 -0.00165 -0.00160 -0.24949 -0.24542 1.32473 D19 -0.09764 0.00010 0.00034 -0.01238 -0.01185 -0.10949 D20 3.07940 0.00013 0.00074 -0.02660 -0.02556 3.05384 D21 3.10459 0.00007 -0.00102 0.04088 0.03971 -3.13889 D22 -0.00156 0.00009 -0.00062 0.02666 0.02600 0.02444 D23 0.00347 0.00003 0.00035 -0.01463 -0.01432 -0.01086 D24 -3.11488 0.00001 0.00051 -0.02006 -0.01971 -3.13458 D25 3.11063 0.00000 -0.00002 -0.00171 -0.00155 3.10908 D26 -0.00772 -0.00002 0.00014 -0.00714 -0.00693 -0.01465 D27 -0.00563 -0.00001 -0.00011 0.00571 0.00559 -0.00004 D28 -3.11006 -0.00001 0.00016 -0.00438 -0.00434 -3.11440 D29 3.11168 0.00001 -0.00028 0.01177 0.01150 3.12319 D30 0.00726 0.00002 -0.00001 0.00168 0.00158 0.00883 D31 -0.02481 0.00040 -0.00114 0.05794 0.05690 0.03209 D32 3.13104 -0.00021 -0.00182 0.04987 0.04794 -3.10421 D33 3.13971 0.00037 -0.00097 0.05212 0.05125 -3.09222 D34 0.01237 -0.00024 -0.00166 0.04405 0.04229 0.05466 D35 0.10201 -0.00014 -0.00081 0.02958 0.02847 0.13048 D36 -3.10476 -0.00004 0.00098 -0.03804 -0.03680 -3.14156 D37 -3.07726 -0.00014 -0.00110 0.04055 0.03906 -3.03820 D38 -0.00085 -0.00004 0.00069 -0.02707 -0.02620 -0.02705 D39 3.13387 0.00030 0.00046 -0.00017 0.00008 3.13395 D40 0.00736 -0.00034 -0.00026 -0.00970 -0.00975 -0.00239 D41 -3.12996 0.00001 -0.00108 0.03942 0.03835 -3.09161 D42 -1.00884 0.00004 -0.00066 0.02122 0.02036 -0.98849 D43 1.02996 0.00009 -0.00136 0.05347 0.05230 1.08226 D44 -1.06116 0.00009 -0.00019 0.00987 0.00963 -1.05153 D45 1.06080 -0.00001 0.00021 -0.00943 -0.00916 1.05164 D46 3.14108 0.00004 0.00003 -0.00078 -0.00074 3.14033 D47 -3.12196 -0.00005 -0.00025 0.01036 0.01003 -3.11192 D48 -0.99999 -0.00016 0.00014 -0.00894 -0.00876 -1.00875 D49 1.08028 -0.00011 -0.00003 -0.00029 -0.00034 1.07994 D50 1.00161 0.00013 -0.00024 0.01240 0.01211 1.01373 D51 3.12357 0.00002 0.00016 -0.00690 -0.00668 3.11690 D52 -1.07934 0.00007 -0.00002 0.00175 0.00174 -1.07760 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.592923 0.001800 NO RMS Displacement 0.112401 0.001200 NO Predicted change in Energy=-1.749982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049996 -0.083809 0.010228 2 6 0 0.009158 -0.040010 1.475977 3 6 0 1.181214 -0.039941 2.169227 4 6 0 2.397211 -0.215124 1.480602 5 6 0 2.470268 -0.406759 0.088256 6 6 0 1.319079 -0.426386 -0.642940 7 1 0 1.334768 -0.570827 -1.712139 8 1 0 3.421396 -0.562022 -0.396090 9 6 0 3.666035 -0.214604 2.311549 10 8 0 3.692786 -0.105513 3.527257 11 8 0 4.748033 -0.340314 1.562791 12 6 0 6.021281 -0.341962 2.256504 13 6 0 7.090301 -0.423457 1.193970 14 1 0 6.978451 -1.339919 0.606990 15 1 0 7.025841 0.437547 0.521912 16 1 0 8.074079 -0.426041 1.676185 17 1 0 6.093428 0.579347 2.837339 18 1 0 6.043277 -1.201156 2.929763 19 1 0 1.180283 0.073066 3.240485 20 1 0 -0.940954 0.093801 1.969274 21 7 0 -1.165856 -0.803046 -0.605864 22 8 0 -2.231539 -0.675119 -0.025759 23 8 0 -1.142938 -0.994130 -1.810213 24 1 0 -0.121081 0.975813 -0.290855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466972 0.000000 3 C 2.437797 1.361731 0.000000 4 C 2.772843 2.394469 1.408382 0.000000 5 C 2.442969 2.849094 2.475208 1.407370 0.000000 6 C 1.467842 2.520911 2.841942 2.390907 1.363916 7 H 2.203264 3.493292 3.920513 3.383623 2.134877 8 H 3.429302 3.926894 3.445553 2.165934 1.078583 9 C 4.288230 3.755184 2.495014 1.516703 2.531761 10 O 5.063583 4.216770 2.855965 2.424731 3.662243 11 O 4.954573 4.749174 3.630452 2.355587 2.714200 12 C 6.385032 6.070092 4.850266 3.708368 4.161153 13 C 7.147202 7.097122 6.001293 4.706448 4.750536 14 H 7.066642 7.142545 6.143166 4.797513 4.632882 15 H 7.013989 7.097333 6.091084 4.771717 4.653403 16 H 8.202344 8.076636 6.921254 5.684151 5.824482 17 H 6.704878 6.265400 4.995971 4.016707 4.653724 18 H 6.759553 6.314455 5.056331 4.045506 4.633748 19 H 3.425889 2.120804 1.077202 2.158970 3.439599 20 H 2.202587 1.078870 2.135759 3.387858 3.927496 21 N 1.541158 2.509372 3.713785 4.170664 3.722935 22 O 2.357191 2.771155 4.107104 4.889382 4.710839 23 O 2.359191 3.610640 4.706178 4.895812 4.123645 24 H 1.114773 2.042193 2.963061 3.301240 2.961473 6 7 8 9 10 6 C 0.000000 7 H 1.079025 0.000000 8 H 2.121100 2.466997 0.000000 9 C 3.779161 4.663878 2.740777 0.000000 10 O 4.809157 5.764376 3.959129 1.220886 0.000000 11 O 4.078037 4.735892 2.376202 1.321802 2.242276 12 C 5.524908 6.145397 3.720764 2.359329 2.663196 13 C 6.056505 6.449290 4.001045 3.608074 4.133815 14 H 5.867313 6.149880 3.776763 3.891524 4.565886 15 H 5.888157 6.196459 3.851479 3.862175 4.520649 16 H 7.142014 7.544535 5.095123 4.458615 4.767068 17 H 5.993183 6.683224 4.347130 2.607498 2.590000 18 H 5.973485 6.641884 4.282996 2.647027 2.661248 19 H 3.917871 4.996694 4.318634 2.669202 2.535113 20 H 3.493137 4.378749 5.005512 4.629969 4.892707 21 N 2.513593 2.744247 4.598367 5.674921 6.416825 22 O 3.612433 3.946303 5.666181 6.360540 6.931523 23 O 2.783234 2.515519 4.797875 6.381443 7.256890 24 H 2.040635 2.555708 3.863309 4.746772 5.503892 11 12 13 14 15 11 O 0.000000 12 C 1.449966 0.000000 13 C 2.372586 1.509445 0.000000 14 H 2.624411 2.152438 1.094056 0.000000 15 H 2.622386 2.150717 1.094142 1.780133 0.000000 16 H 3.329083 2.134905 1.095608 1.782905 1.782396 17 H 2.068897 1.091506 2.167956 3.072671 2.500141 18 H 2.070584 1.091776 2.171187 2.507804 3.073846 19 H 3.964136 4.957391 6.273999 6.523080 6.457092 20 H 5.719987 6.981770 8.085154 8.162619 8.104495 21 N 6.315953 7.749883 8.458582 8.251605 8.361510 22 O 7.165893 8.569058 9.404668 9.255607 9.340078 23 O 6.819690 8.263749 8.782768 8.480531 8.614956 24 H 5.373683 6.778951 7.494444 7.521443 7.213100 16 17 18 19 20 16 H 0.000000 17 H 2.506405 0.000000 18 H 2.509267 1.783605 0.000000 19 H 7.086647 4.955586 5.036754 0.000000 20 H 9.034764 7.104352 7.167910 2.473066 0.000000 21 N 9.525034 8.152536 8.039325 4.589809 2.736101 22 O 10.448178 8.892474 8.802523 4.782119 2.497400 23 O 9.870720 8.743029 8.611151 5.660903 3.938136 24 H 8.543717 6.968708 7.287721 3.870253 2.560921 21 22 23 24 21 N 0.000000 22 O 1.220069 0.000000 23 O 1.219629 2.114497 0.000000 24 H 2.086894 2.692562 2.689483 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 2.230066 -0.091645 0.389480 2 6 0 1.764241 1.284493 0.186362 3 6 0 0.426513 1.521627 0.093839 4 6 0 -0.471909 0.437517 0.060881 5 6 0 -0.055699 -0.906122 0.106635 6 6 0 1.276216 -1.188728 0.186653 7 1 0 1.633652 -2.206158 0.223657 8 1 0 -0.776320 -1.706906 0.053789 9 6 0 -1.947682 0.768676 -0.052316 10 8 0 -2.393791 1.901118 -0.147848 11 8 0 -2.701657 -0.316748 -0.029127 12 6 0 -4.134455 -0.114322 -0.121390 13 6 0 -4.770421 -1.478066 -0.002332 14 1 0 -4.428357 -2.132483 -0.809605 15 1 0 -4.513246 -1.935831 0.957595 16 1 0 -5.858988 -1.371592 -0.065904 17 1 0 -4.437337 0.548885 0.690893 18 1 0 -4.352255 0.359476 -1.080585 19 1 0 0.055749 2.530720 0.025804 20 1 0 2.481680 2.089681 0.216586 21 7 0 3.610603 -0.360361 -0.240661 22 8 0 4.406990 0.563911 -0.233094 23 8 0 4.009408 -1.512863 -0.226854 24 1 0 2.452371 -0.137185 1.480913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925730 0.2898294 0.2559846 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 856.1227750940 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= 5.74D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000951 0.000680 -0.002153 Ang= -0.28 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= 12144432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1397 190. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1840 761. Error on total polarization charges = 0.00555 SCF Done: E(RB3LYP) = -704.286532381 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0090 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 -0.000173669 -0.015994183 0.002289676 2 6 0.002272470 0.002442370 0.000745289 3 6 -0.001174595 0.000493013 0.001900515 4 6 0.008778058 0.000278177 0.008349408 5 6 0.000135139 -0.001013475 -0.004233280 6 6 0.002430863 0.003942207 0.000792797 7 1 -0.002142108 -0.002258990 -0.003452050 8 1 0.002978173 -0.000702429 0.000622822 9 6 0.008220722 0.000713835 0.013349811 10 8 -0.011923687 -0.000213091 -0.008376560 11 8 -0.005177199 -0.000788791 -0.007939886 12 6 0.005481666 0.000430059 -0.001140964 13 6 0.001559713 -0.000218435 -0.000806868 14 1 0.001390110 -0.000151171 -0.000301188 15 1 0.001371308 -0.000060474 -0.000307191 16 1 -0.000304895 -0.000127884 -0.001350997 17 1 -0.000964734 -0.000075787 0.002129733 18 1 -0.001133732 0.000151648 0.001839470 19 1 0.002561962 -0.000033071 0.004492457 20 1 -0.004200585 -0.001235252 0.000318617 21 7 -0.036897549 0.051981669 -0.031295746 22 8 0.002141826 -0.014583653 0.032318654 23 8 0.027334635 -0.021889502 -0.008352068 24 1 -0.002563890 -0.001086792 -0.001592452 ------------------------------------------------------------------- Cartesian Forces: Max 0.051981669 RMS 0.011026683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029351242 RMS 0.005847014 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 1 3 2 DE= 1.40D-02 DEPred=-1.75D-03 R=-8.00D+00 Trust test=-8.00D+00 RLast= 6.80D-01 DXMaxT set to 1.98D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00522 0.00608 0.00692 0.01113 Eigenvalues --- 0.01267 0.01508 0.01619 0.01772 0.01972 Eigenvalues --- 0.01985 0.02197 0.02235 0.02701 0.03477 Eigenvalues --- 0.05515 0.05640 0.05761 0.05944 0.06287 Eigenvalues --- 0.06841 0.07707 0.11025 0.13440 0.15452 Eigenvalues --- 0.15827 0.15903 0.15995 0.16000 0.16000 Eigenvalues --- 0.16014 0.18489 0.19214 0.21399 0.21910 Eigenvalues --- 0.22004 0.23421 0.24987 0.24997 0.25000 Eigenvalues --- 0.25000 0.25009 0.29853 0.30864 0.32218 Eigenvalues --- 0.32800 0.34131 0.34297 0.34345 0.34347 Eigenvalues --- 0.34430 0.34458 0.34623 0.34699 0.35310 Eigenvalues --- 0.35358 0.35540 0.36253 0.41284 0.41979 Eigenvalues --- 0.48355 0.52275 0.61531 0.96065 0.99427 Eigenvalues --- 1.00620 RFO step: Lambda=-3.55056250D-04 EMin= 2.30082111D-03 Quartic linear search produced a step of -0.90966. Iteration 1 RMS(Cart)= 0.09150981 RMS(Int)= 0.00977263 Iteration 2 RMS(Cart)= 0.01147188 RMS(Int)= 0.00050852 Iteration 3 RMS(Cart)= 0.00016594 RMS(Int)= 0.00048204 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77217 0.00614 0.00874 0.00092 0.00966 2.78183 R2 2.77382 0.00516 0.00737 0.00089 0.00826 2.78208 R3 2.91237 0.00154 0.07094 -0.02535 0.04559 2.95795 R4 2.10662 -0.00021 -0.00376 0.00208 -0.00168 2.10493 R5 2.57330 0.00755 0.00737 0.00157 0.00894 2.58224 R6 2.03877 0.00369 0.00876 -0.00005 0.00871 2.04748 R7 2.66146 0.00444 0.01221 -0.00125 0.01096 2.67242 R8 2.03562 0.00446 0.00978 0.00031 0.01008 2.04570 R9 2.65954 0.00656 0.01475 -0.00060 0.01416 2.67370 R10 2.86615 -0.00283 0.00223 -0.00399 -0.00176 2.86439 R11 2.57743 0.00676 0.00557 0.00180 0.00737 2.58480 R12 2.03823 0.00245 0.00647 -0.00026 0.00621 2.04444 R13 2.03906 0.00369 0.00857 -0.00003 0.00854 2.04760 R14 2.30714 -0.00862 -0.01156 0.00130 -0.01026 2.29688 R15 2.49784 0.00635 0.00197 0.00228 0.00425 2.50210 R16 2.74004 0.00653 0.03339 -0.00628 0.02711 2.76715 R17 2.85244 0.00482 0.00255 0.00360 0.00615 2.85859 R18 2.06265 0.00100 0.00234 0.00002 0.00236 2.06501 R19 2.06316 0.00099 0.00196 0.00011 0.00206 2.06522 R20 2.06747 0.00014 -0.00001 0.00014 0.00012 2.06759 R21 2.06763 0.00007 -0.00008 0.00007 -0.00001 2.06761 R22 2.07040 -0.00087 -0.00114 -0.00035 -0.00149 2.06891 R23 2.30560 0.01196 -0.01243 0.00550 -0.00692 2.29867 R24 2.30477 0.01220 -0.01140 0.00526 -0.00614 2.29863 A1 2.06650 -0.00343 -0.01197 0.00244 -0.00937 2.05713 A2 1.97295 0.00246 -0.00113 0.00349 0.00245 1.97540 A3 1.81029 0.00113 0.02910 -0.01075 0.01843 1.82872 A4 1.97718 0.00161 -0.00527 0.00374 -0.00145 1.97573 A5 1.80734 0.00104 0.03097 -0.01178 0.01929 1.82663 A6 1.78704 -0.00309 -0.03865 0.01044 -0.02832 1.75871 A7 2.07683 0.00237 0.01323 -0.00283 0.01047 2.08730 A8 2.07724 -0.00284 -0.01339 0.00141 -0.01194 2.06530 A9 2.12375 0.00057 0.00364 0.00129 0.00497 2.12872 A10 2.08772 0.00031 0.00211 -0.00018 0.00194 2.08966 A11 2.10081 0.00248 0.01874 -0.00222 0.01649 2.11730 A12 2.09445 -0.00280 -0.02114 0.00233 -0.01884 2.07561 A13 2.14776 -0.00191 -0.01112 0.00221 -0.00888 2.13889 A14 2.04246 -0.00223 -0.00716 -0.00090 -0.00808 2.03438 A15 2.09282 0.00413 0.01819 -0.00137 0.01679 2.10961 A16 2.08119 0.00057 0.00403 -0.00057 0.00350 2.08469 A17 2.10556 -0.00219 -0.01719 0.00222 -0.01500 2.09056 A18 2.09611 0.00162 0.01290 -0.00171 0.01116 2.10727 A19 2.08039 0.00226 0.01274 -0.00260 0.01021 2.09060 A20 2.07687 -0.00299 -0.01416 0.00163 -0.01253 2.06434 A21 2.11867 0.00088 0.00640 0.00116 0.00756 2.12623 A22 2.16990 -0.01272 -0.04133 -0.00123 -0.04271 2.12718 A23 1.95456 -0.00166 -0.00335 -0.00014 -0.00365 1.95091 A24 2.15871 0.01439 0.04461 0.00157 0.04600 2.20471 A25 2.03522 0.00304 -0.00247 0.00402 0.00155 2.03677 A26 1.86000 0.00357 0.01202 0.00140 0.01341 1.87341 A27 1.88775 -0.00171 -0.01231 0.00231 -0.01000 1.87775 A28 1.88980 -0.00201 -0.01329 0.00085 -0.01242 1.87737 A29 1.95341 0.00084 0.01386 -0.00130 0.01256 1.96597 A30 1.95770 0.00051 0.01118 -0.00213 0.00907 1.96677 A31 1.91216 -0.00128 -0.01311 -0.00082 -0.01386 1.89831 A32 1.92889 0.00138 0.00975 -0.00057 0.00920 1.93809 A33 1.92641 0.00140 0.01156 -0.00106 0.01053 1.93693 A34 1.90312 0.00084 -0.00250 0.00174 -0.00077 1.90235 A35 1.90034 -0.00094 0.00221 -0.00123 0.00103 1.90137 A36 1.90283 -0.00140 -0.01121 0.00053 -0.01069 1.89214 A37 1.90192 -0.00135 -0.01066 0.00062 -0.01006 1.89186 A38 2.03766 -0.00822 -0.00877 -0.00121 -0.00712 2.03053 A39 2.04097 -0.00920 -0.01108 -0.00159 -0.00981 2.03116 A40 2.09711 0.02935 0.11757 0.00322 0.12365 2.22077 D1 0.23545 -0.00083 -0.04302 0.00764 -0.03541 0.20005 D2 -3.01530 0.00019 0.00317 0.00635 0.00949 -3.00581 D3 2.60765 0.00078 -0.06644 0.02084 -0.04565 2.56200 D4 -0.64311 0.00180 -0.02025 0.01954 -0.00075 -0.64386 D5 -1.75371 -0.00117 -0.09628 0.02860 -0.06763 -1.82135 D6 1.27872 -0.00015 -0.05009 0.02730 -0.02273 1.25598 D7 -0.24669 0.00108 0.05096 -0.00675 0.04424 -0.20244 D8 3.02220 -0.00031 -0.00770 -0.00854 -0.01622 3.00598 D9 -2.61712 -0.00088 0.07266 -0.01987 0.05287 -2.56426 D10 0.65176 -0.00227 0.01399 -0.02166 -0.00760 0.64416 D11 1.74409 0.00147 0.10319 -0.02714 0.07600 1.82008 D12 -1.27022 0.00009 0.04453 -0.02893 0.01553 -1.25469 D13 0.59899 -0.01597 -0.20443 -0.01248 -0.21690 0.38209 D14 -3.02222 0.01705 0.23570 -0.01068 0.22494 -2.79728 D15 3.01145 -0.01676 -0.22987 -0.00057 -0.23035 2.78110 D16 -0.60977 0.01626 0.21026 0.00123 0.21149 -0.39827 D17 -1.33723 -0.01659 -0.21687 -0.00706 -0.22390 -1.56114 D18 1.32473 0.01643 0.22325 -0.00526 0.21794 1.54268 D19 -0.10949 -0.00010 0.01078 -0.00277 0.00794 -0.10155 D20 3.05384 0.00051 0.02325 0.00113 0.02434 3.07818 D21 -3.13889 -0.00093 -0.03612 -0.00143 -0.03757 3.10672 D22 0.02444 -0.00032 -0.02365 0.00246 -0.02117 0.00327 D23 -0.01086 0.00020 0.01303 -0.00267 0.01035 -0.00051 D24 -3.13458 0.00049 0.01793 0.00097 0.01889 -3.11570 D25 3.10908 -0.00034 0.00141 -0.00661 -0.00522 3.10386 D26 -0.01465 -0.00006 0.00631 -0.00297 0.00332 -0.01133 D27 -0.00004 0.00005 -0.00509 0.00359 -0.00146 -0.00151 D28 -3.11440 0.00045 0.00394 0.00614 0.01014 -3.10426 D29 3.12319 -0.00031 -0.01046 -0.00015 -0.01062 3.11256 D30 0.00883 0.00009 -0.00143 0.00240 0.00098 0.00981 D31 0.03209 -0.00005 -0.05176 0.03818 -0.01404 0.01805 D32 -3.10421 -0.00029 -0.04361 -0.00401 -0.04719 3.13179 D33 -3.09222 0.00029 -0.04662 0.04167 -0.00538 -3.09761 D34 0.05466 0.00005 -0.03847 -0.00052 -0.03853 0.01613 D35 0.13048 -0.00029 -0.02589 0.00097 -0.02485 0.10563 D36 -3.14156 0.00084 0.03347 0.00283 0.03632 -3.10523 D37 -3.03820 -0.00074 -0.03553 -0.00151 -0.03698 -3.07518 D38 -0.02705 0.00039 0.02384 0.00036 0.02419 -0.00286 D39 3.13395 0.00011 -0.00008 0.01996 0.02073 -3.12851 D40 -0.00239 -0.00003 0.00887 -0.02191 -0.01388 -0.01628 D41 -3.09161 -0.00027 -0.03488 0.00821 -0.02667 -3.11829 D42 -0.98849 0.00179 -0.01852 0.00871 -0.00977 -0.99826 D43 1.08226 -0.00180 -0.04758 0.00949 -0.03813 1.04413 D44 -1.05153 -0.00015 -0.00876 0.00252 -0.00622 -1.05776 D45 1.05164 0.00048 0.00833 -0.00008 0.00824 1.05988 D46 3.14033 0.00020 0.00068 0.00112 0.00180 -3.14105 D47 -3.11192 -0.00074 -0.00913 -0.00043 -0.00955 -3.12148 D48 -1.00875 -0.00011 0.00797 -0.00302 0.00492 -1.00384 D49 1.07994 -0.00039 0.00031 -0.00182 -0.00152 1.07841 D50 1.01373 -0.00008 -0.01102 0.00323 -0.00777 1.00596 D51 3.11690 0.00055 0.00607 0.00064 0.00670 3.12360 D52 -1.07760 0.00027 -0.00158 0.00184 0.00026 -1.07734 Item Value Threshold Converged? Maximum Force 0.029351 0.000450 NO RMS Force 0.005847 0.000300 NO Maximum Displacement 0.515302 0.001800 NO RMS Displacement 0.095523 0.001200 NO Predicted change in Energy=-4.151734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018751 -0.021852 -0.000581 2 6 0 0.000989 -0.003807 1.471282 3 6 0 1.180953 -0.001284 2.160407 4 6 0 2.402013 -0.140410 1.460712 5 6 0 2.461352 -0.285443 0.054554 6 6 0 1.301212 -0.295065 -0.669953 7 1 0 1.299582 -0.436980 -1.744161 8 1 0 3.417979 -0.423457 -0.431510 9 6 0 3.664739 -0.162941 2.298907 10 8 0 3.631804 -0.085178 3.511427 11 8 0 4.747969 -0.308327 1.551518 12 6 0 6.030826 -0.361123 2.255581 13 6 0 7.114456 -0.495185 1.208665 14 1 0 6.985023 -1.411075 0.624290 15 1 0 7.111389 0.362745 0.529639 16 1 0 8.088277 -0.537786 1.707154 17 1 0 6.123629 0.556270 2.842006 18 1 0 5.997181 -1.213315 2.938954 19 1 0 1.201600 0.070402 3.240373 20 1 0 -0.956545 0.068340 1.973131 21 7 0 -1.181546 -0.811574 -0.621657 22 8 0 -2.161754 -0.947806 0.085644 23 8 0 -1.045726 -1.184992 -1.771306 24 1 0 -0.239633 1.019274 -0.300627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472081 0.000000 3 C 2.453775 1.366461 0.000000 4 C 2.798101 2.404930 1.414184 0.000000 5 C 2.457401 2.853037 2.480884 1.414862 0.000000 6 C 1.472213 2.521964 2.848107 2.403209 1.367819 7 H 2.202937 3.494719 3.930593 3.402135 2.146637 8 H 3.449890 3.933516 3.449718 2.166289 1.081870 9 C 4.312863 3.759436 2.492892 1.515770 2.549563 10 O 5.039084 4.165529 2.799815 2.391834 3.655138 11 O 4.985638 4.757415 3.631615 2.353711 2.733139 12 C 6.430429 6.091119 4.864135 3.721399 4.194209 13 C 7.213553 7.135253 6.029611 4.732495 4.798682 14 H 7.130873 7.174576 6.167203 4.828889 4.696302 15 H 7.122820 7.181841 6.161330 4.826830 4.718972 16 H 8.264369 8.108329 6.942938 5.705457 5.870013 17 H 6.758999 6.299150 5.020506 4.030355 4.678743 18 H 6.767723 6.290572 5.027047 4.032562 4.656479 19 H 3.451293 2.139312 1.082539 2.156995 3.444276 20 H 2.203378 1.083479 2.146816 3.403830 3.935494 21 N 1.565282 2.535995 3.738697 4.198644 3.742296 22 O 2.370533 2.736527 4.046509 4.834322 4.670417 23 O 2.370965 3.606271 4.670936 4.839835 4.054942 24 H 1.113882 2.060159 3.019320 3.380159 3.020556 6 7 8 9 10 6 C 0.000000 7 H 1.083543 0.000000 8 H 2.134021 2.492156 0.000000 9 C 3.797085 4.692065 2.753895 0.000000 10 O 4.791624 5.760576 3.963194 1.215457 0.000000 11 O 4.100640 4.771733 2.390509 1.324053 2.266465 12 C 5.561687 6.195834 3.748508 2.374767 2.721874 13 C 6.112534 6.521912 4.044658 3.633120 4.195197 14 H 5.935171 6.235596 3.848884 3.922558 4.619268 15 H 5.969078 6.291807 3.896562 3.909738 4.604259 16 H 7.195402 7.616306 5.137960 4.478656 4.829120 17 H 6.026138 6.729852 4.358476 2.618847 2.658716 18 H 5.993290 6.678450 4.316965 2.636897 2.682429 19 H 3.928631 5.011249 4.317286 2.647237 2.450218 20 H 3.495057 4.377638 5.016036 4.638522 4.841784 21 N 2.536375 2.748878 4.619786 5.695340 6.385795 22 O 3.604043 3.948414 5.628127 6.281924 6.785678 23 O 2.740997 2.461855 4.722251 6.308701 7.141159 24 H 2.058662 2.563913 3.934047 4.837286 5.544330 11 12 13 14 15 11 O 0.000000 12 C 1.464313 0.000000 13 C 2.398483 1.512699 0.000000 14 H 2.660867 2.161944 1.094121 0.000000 15 H 2.660888 2.161128 1.094134 1.780832 0.000000 16 H 3.351794 2.136606 1.094821 1.775499 1.775333 17 H 2.074928 1.092756 2.180619 3.087185 2.521936 18 H 2.074731 1.092869 2.181264 2.524403 3.087106 19 H 3.946188 4.947469 6.277706 6.518178 6.508391 20 H 5.732462 7.006252 8.126686 8.190027 8.201335 21 N 6.335227 7.778156 8.501401 8.282791 8.454423 22 O 7.092390 8.495362 9.354898 9.174327 9.375812 23 O 6.736217 8.183652 8.714622 8.383491 8.615589 24 H 5.483534 6.910741 7.658601 7.678393 7.426836 16 17 18 19 20 16 H 0.000000 17 H 2.518866 0.000000 18 H 2.519197 1.776743 0.000000 19 H 7.081453 4.961968 4.973568 0.000000 20 H 9.069009 7.149956 7.136508 2.502698 0.000000 21 N 9.561795 8.199606 8.023307 4.623045 2.749145 22 O 10.385593 8.860437 8.647548 4.722416 2.459204 23 O 9.795334 8.701396 8.472891 5.634130 3.949633 24 H 8.706876 7.112075 7.374088 3.939060 2.566752 21 22 23 24 21 N 0.000000 22 O 1.216406 0.000000 23 O 1.216380 2.179459 0.000000 24 H 2.083810 2.777258 2.769743 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 2.259735 -0.082472 0.488100 2 6 0 1.778393 1.286331 0.239684 3 6 0 0.436494 1.520601 0.131790 4 6 0 -0.467787 0.433322 0.136027 5 6 0 -0.041288 -0.911057 0.248181 6 6 0 1.294288 -1.186012 0.355724 7 1 0 1.665816 -2.202408 0.410234 8 1 0 -0.769245 -1.710552 0.211741 9 6 0 -1.936552 0.772689 -0.022451 10 8 0 -2.319062 1.917491 -0.165458 11 8 0 -2.694865 -0.312692 -0.017405 12 6 0 -4.135715 -0.109360 -0.181169 13 6 0 -4.793811 -1.469590 -0.110860 14 1 0 -4.428443 -2.124467 -0.907568 15 1 0 -4.604998 -1.946608 0.855543 16 1 0 -5.875290 -1.348903 -0.231156 17 1 0 -4.467423 0.560174 0.616208 18 1 0 -4.291782 0.385201 -1.143153 19 1 0 0.048702 2.523614 0.007400 20 1 0 2.505203 2.089263 0.208482 21 7 0 3.637591 -0.383817 -0.190729 22 8 0 4.326866 0.580406 -0.464259 23 8 0 3.917128 -1.557065 -0.348617 24 1 0 2.551243 -0.090420 1.563132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103418 0.2918679 0.2581293 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 854.3151808067 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= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000191 0.000188 -0.000070 Ang= -0.03 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000779 -0.000487 0.002081 Ang= 0.26 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= 12180675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 2004 1315. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2008 528. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.300855116 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.004053569 -0.003347660 -0.001948151 2 6 0.000403419 0.000643055 0.000522495 3 6 -0.000068247 0.000263687 -0.000033979 4 6 0.000982200 0.001316017 0.000662506 5 6 -0.000251519 0.000049455 -0.000270980 6 6 0.000795232 0.000638202 -0.000046751 7 1 -0.000312538 -0.000288876 -0.000210840 8 1 0.000286601 -0.000026368 0.000058932 9 6 0.000396683 -0.003909485 0.001870677 10 8 -0.000674585 0.001457373 -0.001386573 11 8 0.000093375 0.001187372 -0.000468651 12 6 -0.000086731 0.000131524 -0.000441389 13 6 0.000181276 0.000019337 -0.000050009 14 1 0.000096187 -0.000046724 -0.000016337 15 1 0.000120497 -0.000017732 -0.000046567 16 1 -0.000100092 -0.000027979 -0.000112114 17 1 0.000032921 -0.000008269 0.000280468 18 1 -0.000041190 -0.000028477 0.000252916 19 1 0.000286797 0.000023474 0.000385231 20 1 -0.000355511 -0.000215333 -0.000076049 21 7 0.000363634 0.000668913 0.000230746 22 8 0.000459319 0.000303281 0.000500160 23 8 0.000745473 0.000313777 0.000060000 24 1 0.000700367 0.000901435 0.000284258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053569 RMS 0.000958576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168035 RMS 0.000447985 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.17D-04 DEPred=-4.15D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.3347D-01 4.1136D-01 Trust test= 7.64D-01 RLast= 1.37D-01 DXMaxT set to 3.33D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00484 0.00608 0.00676 0.00836 Eigenvalues --- 0.01498 0.01614 0.01761 0.01968 0.01977 Eigenvalues --- 0.02199 0.02243 0.02330 0.02707 0.03236 Eigenvalues --- 0.05375 0.05460 0.05634 0.05803 0.05928 Eigenvalues --- 0.06905 0.07416 0.11243 0.13516 0.15494 Eigenvalues --- 0.15946 0.15988 0.15998 0.16000 0.16008 Eigenvalues --- 0.16058 0.16978 0.19140 0.21515 0.21926 Eigenvalues --- 0.21977 0.23565 0.24991 0.24993 0.24999 Eigenvalues --- 0.25003 0.25212 0.30180 0.30856 0.32209 Eigenvalues --- 0.32629 0.33964 0.34282 0.34345 0.34347 Eigenvalues --- 0.34430 0.34437 0.34709 0.34988 0.35310 Eigenvalues --- 0.35359 0.35540 0.36698 0.41907 0.42126 Eigenvalues --- 0.48386 0.52450 0.61404 0.97759 0.99429 Eigenvalues --- 1.00092 RFO step: Lambda=-4.66980249D-04 EMin= 2.29031327D-03 Quartic linear search produced a step of -0.00797. Iteration 1 RMS(Cart)= 0.05942135 RMS(Int)= 0.00099240 Iteration 2 RMS(Cart)= 0.00202852 RMS(Int)= 0.00024394 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00024394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78183 0.00084 -0.00000 0.00169 0.00171 2.78354 R2 2.78208 0.00080 -0.00000 0.00176 0.00178 2.78385 R3 2.95795 -0.00217 0.00026 -0.04184 -0.04158 2.91638 R4 2.10493 0.00061 -0.00002 0.00419 0.00417 2.10910 R5 2.58224 0.00077 -0.00001 0.00163 0.00162 2.58386 R6 2.04748 0.00026 0.00001 -0.00073 -0.00072 2.04675 R7 2.67242 0.00036 0.00002 -0.00219 -0.00219 2.67023 R8 2.04570 0.00039 0.00001 -0.00024 -0.00024 2.04546 R9 2.67370 0.00054 0.00002 -0.00162 -0.00163 2.67207 R10 2.86439 -0.00001 0.00003 -0.00381 -0.00377 2.86062 R11 2.58480 0.00067 -0.00001 0.00192 0.00191 2.58671 R12 2.04444 0.00023 0.00001 -0.00063 -0.00062 2.04381 R13 2.04760 0.00025 0.00001 -0.00071 -0.00071 2.04689 R14 2.29688 -0.00127 -0.00002 0.00173 0.00171 2.29859 R15 2.50210 0.00040 -0.00002 0.00228 0.00227 2.50437 R16 2.76715 0.00013 0.00008 -0.01041 -0.01033 2.75682 R17 2.85859 0.00035 -0.00003 0.00377 0.00375 2.86233 R18 2.06501 0.00015 0.00000 0.00006 0.00006 2.06507 R19 2.06522 0.00019 0.00000 0.00031 0.00031 2.06553 R20 2.06759 0.00003 -0.00000 0.00020 0.00020 2.06779 R21 2.06761 0.00001 -0.00000 0.00011 0.00011 2.06772 R22 2.06891 -0.00014 0.00000 -0.00050 -0.00049 2.06842 R23 2.29867 -0.00013 -0.00005 0.00667 0.00662 2.30529 R24 2.29863 -0.00006 -0.00005 0.00636 0.00631 2.30494 A1 2.05713 -0.00057 -0.00003 0.00189 0.00173 2.05886 A2 1.97540 0.00053 -0.00003 0.00835 0.00822 1.98362 A3 1.82872 -0.00024 0.00011 -0.01980 -0.01985 1.80887 A4 1.97573 0.00025 -0.00003 0.00781 0.00767 1.98340 A5 1.82663 -0.00019 0.00012 -0.02089 -0.02092 1.80571 A6 1.75871 0.00022 -0.00011 0.01880 0.01882 1.77754 A7 2.08730 0.00026 0.00003 -0.00348 -0.00341 2.08389 A8 2.06530 -0.00037 -0.00002 0.00149 0.00144 2.06673 A9 2.12872 0.00011 -0.00001 0.00160 0.00157 2.13029 A10 2.08966 0.00021 0.00000 0.00034 0.00034 2.09000 A11 2.11730 0.00017 0.00003 -0.00375 -0.00372 2.11358 A12 2.07561 -0.00039 -0.00004 0.00323 0.00319 2.07880 A13 2.13889 -0.00035 -0.00003 0.00224 0.00218 2.14106 A14 2.03438 -0.00023 0.00000 -0.00054 -0.00055 2.03383 A15 2.10961 0.00058 0.00003 -0.00194 -0.00192 2.10769 A16 2.08469 0.00023 0.00001 -0.00022 -0.00021 2.08448 A17 2.09056 -0.00030 -0.00003 0.00304 0.00301 2.09357 A18 2.10727 0.00007 0.00002 -0.00292 -0.00290 2.10437 A19 2.09060 0.00027 0.00003 -0.00310 -0.00303 2.08757 A20 2.06434 -0.00040 -0.00002 0.00161 0.00156 2.06590 A21 2.12623 0.00014 -0.00000 0.00127 0.00124 2.12747 A22 2.12718 -0.00104 -0.00002 0.00228 0.00075 2.12794 A23 1.95091 0.00024 -0.00000 0.00207 0.00057 1.95148 A24 2.20471 0.00085 0.00002 -0.00174 -0.00321 2.20150 A25 2.03677 -0.00002 -0.00003 0.00381 0.00377 2.04054 A26 1.87341 0.00026 -0.00000 0.00090 0.00090 1.87431 A27 1.87775 -0.00004 -0.00003 0.00475 0.00473 1.88248 A28 1.87737 -0.00015 -0.00002 0.00210 0.00209 1.87946 A29 1.96597 0.00004 0.00002 -0.00267 -0.00266 1.96332 A30 1.96677 0.00002 0.00003 -0.00364 -0.00362 1.96315 A31 1.89831 -0.00015 -0.00000 -0.00077 -0.00079 1.89751 A32 1.93809 0.00008 0.00001 -0.00150 -0.00149 1.93660 A33 1.93693 0.00015 0.00002 -0.00166 -0.00165 1.93529 A34 1.90235 0.00000 -0.00002 0.00168 0.00166 1.90402 A35 1.90137 -0.00007 0.00001 -0.00136 -0.00135 1.90002 A36 1.89214 -0.00009 -0.00001 0.00136 0.00135 1.89349 A37 1.89186 -0.00009 -0.00001 0.00162 0.00161 1.89347 A38 2.03053 -0.00047 -0.00002 0.00340 0.00336 2.03390 A39 2.03116 -0.00071 -0.00002 0.00254 0.00250 2.03366 A40 2.22077 0.00118 0.00004 -0.00639 -0.00637 2.21440 D1 0.20005 -0.00030 -0.00009 0.01349 0.01343 0.21348 D2 -3.00581 -0.00022 -0.00005 0.00689 0.00688 -2.99893 D3 2.56200 0.00007 -0.00022 0.03811 0.03793 2.59993 D4 -0.64386 0.00016 -0.00017 0.03151 0.03138 -0.61248 D5 -1.82135 0.00043 -0.00030 0.05288 0.05250 -1.76885 D6 1.25598 0.00051 -0.00026 0.04628 0.04594 1.30193 D7 -0.20244 0.00035 0.00009 -0.01250 -0.01244 -0.21488 D8 3.00598 0.00023 0.00006 -0.00878 -0.00875 2.99723 D9 -2.56426 -0.00014 0.00022 -0.03735 -0.03717 -2.60143 D10 0.64416 -0.00026 0.00018 -0.03363 -0.03348 0.61068 D11 1.82008 -0.00041 0.00030 -0.05128 -0.05090 1.76918 D12 -1.25469 -0.00052 0.00027 -0.04755 -0.04721 -1.30189 D13 0.38209 -0.00002 -0.00006 -0.01547 -0.01557 0.36653 D14 -2.79728 0.00003 0.00027 -0.02745 -0.02722 -2.82450 D15 2.78110 -0.00005 -0.00018 0.00524 0.00510 2.78620 D16 -0.39827 -0.00000 0.00016 -0.00675 -0.00655 -0.40482 D17 -1.56114 -0.00006 -0.00012 -0.00585 -0.00597 -1.56710 D18 1.54268 -0.00001 0.00022 -0.01783 -0.01762 1.52506 D19 -0.10155 0.00003 0.00003 -0.00594 -0.00592 -0.10747 D20 3.07818 0.00011 0.00001 -0.00049 -0.00050 3.07768 D21 3.10672 -0.00004 -0.00002 0.00092 0.00090 3.10762 D22 0.00327 0.00004 -0.00004 0.00637 0.00632 0.00959 D23 -0.00051 0.00010 0.00003 -0.00264 -0.00261 -0.00312 D24 -3.11570 0.00018 0.00001 0.00791 0.00793 -3.10777 D25 3.10386 0.00004 0.00005 -0.00811 -0.00808 3.09578 D26 -0.01133 0.00011 0.00003 0.00244 0.00246 -0.00886 D27 -0.00151 -0.00005 -0.00003 0.00369 0.00367 0.00216 D28 -3.10426 -0.00005 -0.00005 0.00670 0.00667 -3.09759 D29 3.11256 -0.00015 -0.00001 -0.00727 -0.00728 3.10528 D30 0.00981 -0.00014 -0.00002 -0.00426 -0.00428 0.00553 D31 0.01805 -0.00095 -0.00034 -0.02705 -0.02740 -0.00935 D32 3.13179 0.00088 -0.00001 0.06849 0.06850 -3.08289 D33 -3.09761 -0.00086 -0.00037 -0.01676 -0.01714 -3.11475 D34 0.01613 0.00098 -0.00003 0.07878 0.07876 0.09489 D35 0.10563 -0.00012 -0.00003 0.00391 0.00390 0.10952 D36 -3.10523 -0.00002 0.00000 0.00006 0.00007 -3.10516 D37 -3.07518 -0.00014 -0.00002 0.00101 0.00101 -3.07417 D38 -0.00286 -0.00004 0.00002 -0.00284 -0.00282 -0.00567 D39 -3.12851 -0.00090 -0.00017 -0.05023 -0.05028 3.10440 D40 -0.01628 0.00100 0.00019 0.05054 0.05061 0.03433 D41 -3.11829 -0.00003 -0.00009 0.01189 0.01180 -3.10649 D42 -0.99826 0.00014 -0.00008 0.01189 0.01180 -0.98645 D43 1.04413 -0.00013 -0.00011 0.01453 0.01442 1.05856 D44 -1.05776 0.00001 -0.00003 0.00416 0.00413 -1.05363 D45 1.05988 0.00008 0.00001 0.00027 0.00028 1.06017 D46 -3.14105 0.00006 -0.00001 0.00233 0.00232 -3.13873 D47 -3.12148 -0.00013 -0.00000 -0.00072 -0.00072 -3.12219 D48 -1.00384 -0.00006 0.00003 -0.00460 -0.00456 -1.00840 D49 1.07841 -0.00008 0.00001 -0.00255 -0.00253 1.07588 D50 1.00596 0.00001 -0.00003 0.00521 0.00517 1.01113 D51 3.12360 0.00008 -0.00000 0.00133 0.00133 3.12493 D52 -1.07734 0.00007 -0.00002 0.00338 0.00336 -1.07397 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.242366 0.001800 NO RMS Displacement 0.059323 0.001200 NO Predicted change in Energy=-2.424588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027059 -0.034461 -0.004020 2 6 0 0.003232 0.006333 1.468209 3 6 0 1.182976 -0.008759 2.159254 4 6 0 2.399740 -0.194341 1.465223 5 6 0 2.459680 -0.372482 0.063769 6 6 0 1.301239 -0.364989 -0.665377 7 1 0 1.297647 -0.530760 -1.735779 8 1 0 3.411475 -0.551712 -0.417574 9 6 0 3.657227 -0.244068 2.306509 10 8 0 3.626999 -0.121016 3.516254 11 8 0 4.746227 -0.348878 1.558585 12 6 0 6.027733 -0.357736 2.255645 13 6 0 7.114805 -0.433612 1.203609 14 1 0 7.018013 -1.344971 0.605793 15 1 0 7.073441 0.432933 0.536791 16 1 0 8.091298 -0.444852 1.697973 17 1 0 6.089310 0.553701 2.855374 18 1 0 6.034701 -1.220420 2.926799 19 1 0 1.200241 0.079372 3.237935 20 1 0 -0.952872 0.114825 1.965393 21 7 0 -1.194477 -0.745604 -0.623566 22 8 0 -2.188978 -0.830978 0.077756 23 8 0 -1.080773 -1.114946 -1.780449 24 1 0 -0.151423 1.026856 -0.299658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472986 0.000000 3 C 2.452867 1.367321 0.000000 4 C 2.795327 2.404897 1.413023 0.000000 5 C 2.456929 2.854836 2.480589 1.414001 0.000000 6 C 1.473152 2.524855 2.849461 2.403182 1.368830 7 H 2.204473 3.497073 3.931529 3.402088 2.147964 8 H 3.448602 3.934935 3.449790 2.167083 1.081540 9 C 4.308201 3.757277 2.489774 1.513773 2.545680 10 O 5.035811 4.164420 2.797732 2.391291 3.653152 11 O 4.981078 4.757136 3.629496 2.353423 2.731909 12 C 6.420178 6.086642 4.858266 3.716692 4.187546 13 C 7.200961 7.130079 6.023318 4.728375 4.793032 14 H 7.138820 7.195619 6.184365 4.836426 4.692326 15 H 7.082544 7.144045 6.125770 4.806135 4.707359 16 H 8.252100 8.103899 6.937426 5.701821 5.864382 17 H 6.728518 6.266114 4.987290 4.013106 4.671733 18 H 6.788811 6.325427 5.059297 4.049936 4.657973 19 H 3.449577 2.137778 1.082413 2.157828 3.444660 20 H 2.204798 1.083096 2.148185 3.403786 3.936896 21 N 1.543279 2.524963 3.733538 4.193486 3.736912 22 O 2.356256 2.727679 4.047066 4.835980 4.671235 23 O 2.355938 3.603625 4.676480 4.847254 4.060444 24 H 1.116087 2.047129 2.983180 3.333851 2.984642 6 7 8 9 10 6 C 0.000000 7 H 1.083169 0.000000 8 H 2.132925 2.491259 0.000000 9 C 3.794392 4.689339 2.752393 0.000000 10 O 4.791109 5.760003 3.963200 1.216364 0.000000 11 O 4.100513 4.772695 2.393305 1.325253 2.266509 12 C 5.556273 6.191536 3.745468 2.373775 2.721892 13 C 6.106993 6.518341 4.044358 3.634165 4.196527 14 H 5.937823 6.234459 3.831926 3.924195 4.633339 15 H 5.949807 6.281168 3.910285 3.906500 4.589338 16 H 7.190042 7.612603 5.136896 4.480135 4.831251 17 H 6.013760 6.724194 4.370918 2.617769 2.637230 18 H 6.003429 6.682436 4.302710 2.643937 2.711674 19 H 3.929822 5.011944 4.318631 2.647442 2.450871 20 H 3.497454 4.379531 5.017004 4.636612 4.841075 21 N 2.524918 2.737491 4.614631 5.689983 6.385519 22 O 3.598750 3.941522 5.629247 6.284100 6.793593 23 O 2.734923 2.449521 4.728103 6.317460 7.155843 24 H 2.044801 2.566791 3.898721 4.786770 5.491381 11 12 13 14 15 11 O 0.000000 12 C 1.458845 0.000000 13 C 2.396529 1.514682 0.000000 14 H 2.657259 2.162706 1.094225 0.000000 15 H 2.659176 2.161740 1.094192 1.780105 0.000000 16 H 3.349349 2.139366 1.094560 1.776235 1.776199 17 H 2.073688 1.092787 2.180540 3.086756 2.521691 18 H 2.071657 1.093033 2.180614 2.523784 3.086210 19 H 3.946850 4.945769 6.275643 6.542430 6.474230 20 H 5.732385 7.002600 8.122100 8.216722 8.158663 21 N 6.341225 7.784640 8.513523 8.325597 8.431716 22 O 7.107907 8.513606 9.380075 9.236433 9.359518 23 O 6.759433 8.209402 8.748504 8.446147 8.617235 24 H 5.415966 6.828517 7.562463 7.605670 7.297332 16 17 18 19 20 16 H 0.000000 17 H 2.518857 0.000000 18 H 2.518156 1.776398 0.000000 19 H 7.080463 4.926899 5.015801 0.000000 20 H 9.065415 7.111751 7.178673 2.501303 0.000000 21 N 9.576305 8.175865 8.067934 4.618057 2.738872 22 O 10.414330 8.840958 8.711923 4.722528 2.446564 23 O 9.832362 8.699732 8.532249 5.640355 3.944621 24 H 8.608072 7.008913 7.329966 3.903753 2.569937 21 22 23 24 21 N 0.000000 22 O 1.219907 0.000000 23 O 1.219721 2.182128 0.000000 24 H 2.081944 2.783095 2.764733 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 2.252015 -0.098808 0.459005 2 6 0 1.774894 1.278614 0.247461 3 6 0 0.432792 1.514033 0.133850 4 6 0 -0.468477 0.426666 0.089345 5 6 0 -0.043326 -0.920351 0.154083 6 6 0 1.291958 -1.199547 0.267059 7 1 0 1.664375 -2.216495 0.286429 8 1 0 -0.767675 -1.719616 0.075205 9 6 0 -1.932974 0.768915 -0.082770 10 8 0 -2.318870 1.919247 -0.168567 11 8 0 -2.699383 -0.311424 -0.040582 12 6 0 -4.139456 -0.104048 -0.147419 13 6 0 -4.802476 -1.460380 -0.024838 14 1 0 -4.470139 -2.132003 -0.822211 15 1 0 -4.575424 -1.919575 0.942035 16 1 0 -5.887164 -1.337154 -0.104390 17 1 0 -4.439337 0.581347 0.649129 18 1 0 -4.335804 0.371511 -1.111790 19 1 0 0.048062 2.521099 0.036800 20 1 0 2.500982 2.082263 0.253875 21 7 0 3.640484 -0.374394 -0.155747 22 8 0 4.341992 0.599071 -0.375805 23 8 0 3.940628 -1.545108 -0.320255 24 1 0 2.474097 -0.135463 1.552160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9405763 0.2914256 0.2573971 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 854.8018889018 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= 6.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001620 0.000147 -0.000097 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= 12072108. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1405 203. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1351 205. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.300668219 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.000201328 -0.000906455 -0.000035544 2 6 0.001755547 0.000661233 0.000457606 3 6 -0.001628972 0.000359606 -0.000163262 4 6 0.001142907 -0.003497167 0.000969970 5 6 -0.001471652 0.000358404 -0.001233062 6 6 0.001495804 0.000683822 0.001114996 7 1 -0.000478963 -0.000301646 -0.000384498 8 1 0.000622565 -0.000004333 0.000220333 9 6 0.002947955 0.008662597 0.002917848 10 8 -0.001139530 -0.003379503 -0.002356078 11 8 -0.002675886 -0.002405517 -0.001311741 12 6 0.002635830 -0.000377380 0.000187082 13 6 -0.000850028 0.000002724 0.000090271 14 1 0.000236564 -0.000040212 0.000053656 15 1 0.000270916 0.000018166 -0.000002967 16 1 -0.000062754 0.000005002 -0.000040694 17 1 -0.000312342 0.000106017 0.000297190 18 1 -0.000060477 0.000012263 0.000394121 19 1 0.000659734 0.000113682 0.000439648 20 1 -0.000560806 -0.000246308 -0.000077875 21 7 -0.005927116 -0.000449993 -0.003190565 22 8 0.003023731 -0.000139494 -0.001034887 23 8 0.000742857 0.000462419 0.002847153 24 1 -0.000164554 0.000302074 -0.000158700 ------------------------------------------------------------------- Cartesian Forces: Max 0.008662597 RMS 0.001786778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056057 RMS 0.000841498 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 1.87D-04 DEPred=-2.42D-04 R=-7.71D-01 Trust test=-7.71D-01 RLast= 1.95D-01 DXMaxT set to 1.67D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00486 0.00608 0.00670 0.00773 Eigenvalues --- 0.01501 0.01615 0.01752 0.01970 0.01980 Eigenvalues --- 0.02202 0.02243 0.02702 0.02774 0.04790 Eigenvalues --- 0.05395 0.05560 0.05717 0.05919 0.05994 Eigenvalues --- 0.06818 0.07531 0.11218 0.13527 0.15724 Eigenvalues --- 0.15937 0.15985 0.15998 0.16000 0.16012 Eigenvalues --- 0.16089 0.17084 0.19311 0.21675 0.21935 Eigenvalues --- 0.21972 0.23677 0.24985 0.24989 0.24997 Eigenvalues --- 0.25040 0.25226 0.29068 0.30854 0.31970 Eigenvalues --- 0.32326 0.33795 0.34281 0.34345 0.34347 Eigenvalues --- 0.34430 0.34433 0.34706 0.35051 0.35310 Eigenvalues --- 0.35350 0.35519 0.35678 0.41328 0.41965 Eigenvalues --- 0.48384 0.51736 0.61297 0.99422 0.99476 Eigenvalues --- 1.01340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.16688406D-04. DidBck=T Rises=T En-DIIS coefs: 0.42793 0.57207 Iteration 1 RMS(Cart)= 0.03801548 RMS(Int)= 0.00035695 Iteration 2 RMS(Cart)= 0.00089795 RMS(Int)= 0.00002807 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 0.00094 -0.00098 0.00230 0.00131 2.78485 R2 2.78385 0.00065 -0.00102 0.00197 0.00095 2.78480 R3 2.91638 0.00231 0.02379 -0.00803 0.01575 2.93213 R4 2.10910 0.00036 -0.00238 0.00213 -0.00026 2.10884 R5 2.58386 0.00042 -0.00093 0.00115 0.00022 2.58408 R6 2.04675 0.00043 0.00041 0.00057 0.00098 2.04774 R7 2.67023 0.00089 0.00126 0.00077 0.00204 2.67227 R8 2.04546 0.00046 0.00014 0.00083 0.00096 2.04643 R9 2.67207 0.00082 0.00093 0.00093 0.00188 2.67395 R10 2.86062 0.00087 0.00216 0.00071 0.00287 2.86348 R11 2.58671 0.00008 -0.00109 0.00083 -0.00026 2.58646 R12 2.04381 0.00045 0.00036 0.00062 0.00098 2.04479 R13 2.04689 0.00043 0.00040 0.00054 0.00095 2.04784 R14 2.29859 -0.00266 -0.00098 -0.00132 -0.00230 2.29630 R15 2.50437 -0.00029 -0.00130 0.00033 -0.00097 2.50340 R16 2.75682 0.00211 0.00591 0.00052 0.00643 2.76325 R17 2.86233 -0.00037 -0.00214 0.00045 -0.00170 2.86064 R18 2.06507 0.00023 -0.00003 0.00045 0.00041 2.06548 R19 2.06553 0.00024 -0.00018 0.00057 0.00040 2.06593 R20 2.06779 -0.00002 -0.00011 0.00005 -0.00006 2.06772 R21 2.06772 0.00000 -0.00006 0.00004 -0.00002 2.06770 R22 2.06842 -0.00007 0.00028 -0.00033 -0.00005 2.06837 R23 2.30529 -0.00306 -0.00379 -0.00041 -0.00419 2.30110 R24 2.30494 -0.00277 -0.00361 -0.00031 -0.00393 2.30101 A1 2.05886 -0.00116 -0.00099 -0.00252 -0.00343 2.05543 A2 1.98362 0.00096 -0.00470 0.00642 0.00177 1.98539 A3 1.80887 0.00007 0.01136 -0.00741 0.00404 1.81291 A4 1.98340 0.00039 -0.00439 0.00445 0.00012 1.98352 A5 1.80571 0.00016 0.01197 -0.00744 0.00462 1.81033 A6 1.77754 -0.00046 -0.01077 0.00400 -0.00685 1.77069 A7 2.08389 0.00074 0.00195 0.00113 0.00305 2.08694 A8 2.06673 -0.00071 -0.00082 -0.00202 -0.00283 2.06391 A9 2.13029 -0.00002 -0.00090 0.00098 0.00010 2.13039 A10 2.09000 0.00023 -0.00019 0.00093 0.00073 2.09073 A11 2.11358 0.00054 0.00213 0.00117 0.00331 2.11689 A12 2.07880 -0.00077 -0.00183 -0.00223 -0.00405 2.07475 A13 2.14106 -0.00093 -0.00125 -0.00177 -0.00301 2.13806 A14 2.03383 0.00018 0.00031 -0.00014 0.00018 2.03401 A15 2.10769 0.00077 0.00110 0.00188 0.00299 2.11068 A16 2.08448 0.00046 0.00012 0.00117 0.00128 2.08576 A17 2.09357 -0.00072 -0.00172 -0.00178 -0.00350 2.09008 A18 2.10437 0.00026 0.00166 0.00053 0.00219 2.10656 A19 2.08757 0.00072 0.00173 0.00117 0.00287 2.09045 A20 2.06590 -0.00080 -0.00089 -0.00230 -0.00318 2.06272 A21 2.12747 0.00009 -0.00071 0.00133 0.00063 2.12811 A22 2.12794 -0.00090 -0.00043 -0.00236 -0.00270 2.12524 A23 1.95148 -0.00012 -0.00033 0.00083 0.00059 1.95208 A24 2.20150 0.00130 0.00183 0.00244 0.00437 2.20587 A25 2.04054 -0.00045 -0.00216 -0.00041 -0.00257 2.03797 A26 1.87431 0.00019 -0.00052 0.00117 0.00065 1.87496 A27 1.88248 -0.00032 -0.00270 0.00031 -0.00240 1.88009 A28 1.87946 -0.00005 -0.00119 0.00016 -0.00104 1.87842 A29 1.96332 0.00031 0.00152 0.00065 0.00218 1.96550 A30 1.96315 0.00009 0.00207 -0.00016 0.00191 1.96506 A31 1.89751 -0.00024 0.00045 -0.00206 -0.00160 1.89591 A32 1.93660 0.00020 0.00085 0.00051 0.00136 1.93796 A33 1.93529 0.00029 0.00094 0.00106 0.00200 1.93729 A34 1.90402 -0.00014 -0.00095 -0.00056 -0.00151 1.90250 A35 1.90002 -0.00009 0.00077 0.00017 0.00094 1.90096 A36 1.89349 -0.00013 -0.00077 -0.00072 -0.00149 1.89199 A37 1.89347 -0.00015 -0.00092 -0.00052 -0.00144 1.89203 A38 2.03390 -0.00031 -0.00192 0.00015 -0.00180 2.03210 A39 2.03366 -0.00074 -0.00143 -0.00109 -0.00254 2.03112 A40 2.21440 0.00110 0.00364 0.00134 0.00496 2.21936 D1 0.21348 -0.00032 -0.00768 -0.00007 -0.00777 0.20570 D2 -2.99893 -0.00017 -0.00393 0.00141 -0.00254 -3.00147 D3 2.59993 0.00012 -0.02170 0.01221 -0.00951 2.59042 D4 -0.61248 0.00026 -0.01795 0.01369 -0.00428 -0.61676 D5 -1.76885 0.00001 -0.03003 0.01545 -0.01454 -1.78339 D6 1.30193 0.00016 -0.02628 0.01693 -0.00931 1.29262 D7 -0.21488 0.00036 0.00712 0.00126 0.00840 -0.20648 D8 2.99723 0.00023 0.00500 -0.00201 0.00302 3.00024 D9 -2.60143 -0.00031 0.02126 -0.01183 0.00946 -2.59197 D10 0.61068 -0.00045 0.01915 -0.01510 0.00407 0.61475 D11 1.76918 -0.00002 0.02912 -0.01422 0.01485 1.78403 D12 -1.30189 -0.00015 0.02701 -0.01750 0.00947 -1.29243 D13 0.36653 -0.00032 0.00890 -0.01361 -0.00469 0.36184 D14 -2.82450 0.00065 0.01557 -0.00539 0.01020 -2.81429 D15 2.78620 -0.00061 -0.00292 -0.00502 -0.00796 2.77824 D16 -0.40482 0.00036 0.00375 0.00321 0.00693 -0.39789 D17 -1.56710 -0.00053 0.00341 -0.00972 -0.00631 -1.57341 D18 1.52506 0.00045 0.01008 -0.00150 0.00858 1.53364 D19 -0.10747 -0.00006 0.00339 -0.00287 0.00053 -0.10694 D20 3.07768 0.00000 0.00028 0.00070 0.00100 3.07868 D21 3.10762 -0.00018 -0.00051 -0.00429 -0.00480 3.10283 D22 0.00959 -0.00012 -0.00362 -0.00072 -0.00433 0.00526 D23 -0.00312 0.00020 0.00149 0.00441 0.00590 0.00278 D24 -3.10777 -0.00006 -0.00454 0.00527 0.00073 -3.10704 D25 3.09578 0.00018 0.00462 0.00099 0.00562 3.10141 D26 -0.00886 -0.00008 -0.00141 0.00185 0.00045 -0.00841 D27 0.00216 -0.00016 -0.00210 -0.00318 -0.00528 -0.00312 D28 -3.09759 -0.00016 -0.00382 -0.00095 -0.00477 -3.10237 D29 3.10528 0.00010 0.00417 -0.00413 0.00004 3.10533 D30 0.00553 0.00010 0.00245 -0.00189 0.00055 0.00608 D31 -0.00935 0.00217 0.01568 0.00792 0.02357 0.01422 D32 -3.08289 -0.00206 -0.03919 -0.00582 -0.04498 -3.12787 D33 -3.11475 0.00195 0.00981 0.00885 0.01862 -3.09613 D34 0.09489 -0.00228 -0.04506 -0.00489 -0.04992 0.04497 D35 0.10952 -0.00002 -0.00223 0.00055 -0.00169 0.10783 D36 -3.10516 0.00009 -0.00004 0.00379 0.00375 -3.10141 D37 -3.07417 -0.00004 -0.00058 -0.00176 -0.00235 -3.07652 D38 -0.00567 0.00007 0.00161 0.00149 0.00309 -0.00258 D39 3.10440 0.00230 0.02876 0.00994 0.03876 -3.14003 D40 0.03433 -0.00204 -0.02895 -0.00428 -0.03329 0.00104 D41 -3.10649 -0.00009 -0.00675 -0.00111 -0.00786 -3.11435 D42 -0.98645 0.00021 -0.00675 0.00051 -0.00625 -0.99270 D43 1.05856 -0.00027 -0.00825 -0.00166 -0.00991 1.04864 D44 -1.05363 -0.00018 -0.00236 -0.00020 -0.00257 -1.05619 D45 1.06017 0.00003 -0.00016 0.00108 0.00092 1.06109 D46 -3.13873 -0.00006 -0.00133 0.00073 -0.00059 -3.13933 D47 -3.12219 -0.00009 0.00041 -0.00171 -0.00131 -3.12350 D48 -1.00840 0.00013 0.00261 -0.00043 0.00218 -1.00622 D49 1.07588 0.00003 0.00145 -0.00078 0.00067 1.07655 D50 1.01113 -0.00007 -0.00296 0.00064 -0.00232 1.00882 D51 3.12493 0.00014 -0.00076 0.00192 0.00117 3.12609 D52 -1.07397 0.00005 -0.00192 0.00157 -0.00035 -1.07432 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.160419 0.001800 NO RMS Displacement 0.038066 0.001200 NO Predicted change in Energy=-3.116956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016510 -0.035764 -0.002114 2 6 0 0.000493 -0.005091 1.471158 3 6 0 1.182349 -0.000084 2.158964 4 6 0 2.402231 -0.155133 1.460728 5 6 0 2.459196 -0.315151 0.055965 6 6 0 1.298241 -0.326032 -0.668871 7 1 0 1.293473 -0.482510 -1.741174 8 1 0 3.414572 -0.466822 -0.428904 9 6 0 3.663600 -0.185062 2.299870 10 8 0 3.628366 -0.095877 3.511229 11 8 0 4.749659 -0.316594 1.552802 12 6 0 6.031175 -0.359827 2.255663 13 6 0 7.118797 -0.473110 1.208865 14 1 0 7.000080 -1.385214 0.616220 15 1 0 7.107808 0.390426 0.536993 16 1 0 8.091948 -0.509880 1.708492 17 1 0 6.114751 0.552644 2.851544 18 1 0 6.008719 -1.218063 2.932498 19 1 0 1.204379 0.080325 3.238672 20 1 0 -0.956975 0.075364 1.972163 21 7 0 -1.192258 -0.783117 -0.624894 22 8 0 -2.175816 -0.906879 0.082256 23 8 0 -1.065918 -1.148269 -1.779605 24 1 0 -0.200861 1.019157 -0.294071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473679 0.000000 3 C 2.455751 1.367437 0.000000 4 C 2.801040 2.406443 1.414103 0.000000 5 C 2.459297 2.853792 2.480365 1.414995 0.000000 6 C 1.473653 2.523267 2.848916 2.404827 1.368693 7 H 2.203303 3.495541 3.931432 3.404218 2.148634 8 H 3.451779 3.934383 3.449308 2.166263 1.082056 9 C 4.315400 3.759987 2.492123 1.515290 2.550023 10 O 5.039117 4.163123 2.796569 2.389868 3.654297 11 O 4.989923 4.760071 3.632260 2.354775 2.736192 12 C 6.432633 6.091831 4.863114 3.720625 4.195200 13 C 7.218048 7.138494 6.030578 4.733977 4.802710 14 H 7.139579 7.185393 6.176135 4.833891 4.698782 15 H 7.124519 7.179347 6.155839 4.826321 4.726396 16 H 8.268232 8.110659 6.943010 5.706147 5.873386 17 H 6.758560 6.292908 5.011365 4.027173 4.683099 18 H 6.776160 6.301237 5.037428 4.037657 4.657124 19 H 3.453579 2.140267 1.082922 2.156705 3.443921 20 H 2.204041 1.083616 2.148789 3.405725 3.936311 21 N 1.551616 2.534051 3.741893 4.202920 3.743752 22 O 2.360562 2.734702 4.051205 4.839817 4.672705 23 O 2.359829 3.607153 4.678179 4.849138 4.060767 24 H 1.115952 2.050771 2.994913 3.351771 2.996465 6 7 8 9 10 6 C 0.000000 7 H 1.083671 0.000000 8 H 2.134540 2.494265 0.000000 9 C 3.798449 4.694253 2.754562 0.000000 10 O 4.791210 5.760985 3.963326 1.215149 0.000000 11 O 4.104657 4.777346 2.394199 1.324740 2.267476 12 C 5.563695 6.199643 3.750328 2.374428 2.723895 13 C 6.117712 6.529718 4.050138 3.634784 4.198368 14 H 5.940058 6.239995 3.845985 3.925193 4.627301 15 H 5.976495 6.305438 3.912521 3.911712 4.603160 16 H 7.200008 7.623661 5.142778 4.479454 4.831648 17 H 6.030271 6.738644 4.369396 2.618530 2.652900 18 H 5.996180 6.679655 4.311958 2.639488 2.694496 19 H 3.929736 5.012344 4.316878 2.645666 2.445618 20 H 3.496024 4.377741 5.016923 4.639496 4.839773 21 N 2.532478 2.741406 4.621833 5.700111 6.388915 22 O 3.601479 3.942202 5.630930 6.287894 6.790001 23 O 2.738439 2.451823 4.729011 6.319669 7.150997 24 H 2.048735 2.565569 3.911223 4.807570 5.512404 11 12 13 14 15 11 O 0.000000 12 C 1.462246 0.000000 13 C 2.399084 1.513784 0.000000 14 H 2.661490 2.162861 1.094191 0.000000 15 H 2.663196 2.162371 1.094179 1.780668 0.000000 16 H 3.351492 2.137452 1.094533 1.775231 1.775244 17 H 2.075038 1.093007 2.181439 3.088005 2.523811 18 H 2.073990 1.093242 2.181316 2.525050 3.087665 19 H 3.945721 4.945503 6.277480 6.528032 6.499670 20 H 5.735431 7.007425 8.130286 8.202841 8.197543 21 N 6.345580 7.788117 8.516597 8.307664 8.462759 22 O 7.104446 8.507506 9.372686 9.203857 9.384853 23 O 6.754077 8.202058 8.739357 8.417627 8.633887 24 H 5.450030 6.873210 7.619913 7.646122 7.382589 16 17 18 19 20 16 H 0.000000 17 H 2.518896 0.000000 18 H 2.517848 1.775726 0.000000 19 H 7.080142 4.948203 4.986104 0.000000 20 H 9.071662 7.142158 7.149552 2.505099 0.000000 21 N 9.576839 8.201358 8.043524 4.627801 2.745370 22 O 10.403329 8.861867 8.672216 4.728980 2.454002 23 O 9.820431 8.712213 8.500545 5.643297 3.947773 24 H 8.667116 7.071032 7.346753 3.916169 2.568710 21 22 23 24 21 N 0.000000 22 O 1.217688 0.000000 23 O 1.217644 2.180979 0.000000 24 H 2.083388 2.784184 2.766382 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 2.261023 -0.088575 0.466982 2 6 0 1.776885 1.284111 0.236608 3 6 0 0.433356 1.517853 0.135722 4 6 0 -0.469991 0.429972 0.122753 5 6 0 -0.041286 -0.915407 0.214269 6 6 0 1.295389 -1.191511 0.316195 7 1 0 1.669634 -2.207890 0.351621 8 1 0 -0.768246 -1.715275 0.163398 9 6 0 -1.937713 0.770548 -0.038200 10 8 0 -2.318110 1.917638 -0.164961 11 8 0 -2.699899 -0.312835 -0.021177 12 6 0 -4.139880 -0.107386 -0.170873 13 6 0 -4.803150 -1.465279 -0.082902 14 1 0 -4.447609 -2.128292 -0.877421 15 1 0 -4.607243 -1.935332 0.885549 16 1 0 -5.884924 -1.341471 -0.194428 17 1 0 -4.463500 0.570663 0.622968 18 1 0 -4.306280 0.379562 -1.135431 19 1 0 0.044029 2.522214 0.024352 20 1 0 2.503774 2.087459 0.214511 21 7 0 3.643475 -0.379674 -0.174577 22 8 0 4.335037 0.588303 -0.434436 23 8 0 3.932327 -1.552541 -0.328214 24 1 0 2.513401 -0.104390 1.553906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9248008 0.2911909 0.2574052 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 854.2755262483 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= 6.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000999 -0.000047 0.000021 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= 12096192. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1624 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1342 612. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.300992925 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.000523974 -0.000446578 -0.000175616 2 6 0.000597994 0.000168861 0.000153203 3 6 -0.000609701 0.000088760 -0.000171821 4 6 0.000412538 -0.000084624 0.000065718 5 6 -0.000585096 0.000091290 -0.000351148 6 6 0.000547756 0.000166202 0.000357485 7 1 -0.000157503 -0.000111249 -0.000112625 8 1 0.000175474 0.000025603 0.000042799 9 6 0.000904318 -0.000196075 0.001258649 10 8 -0.000324285 0.000053293 -0.000946495 11 8 -0.001108529 0.000160611 -0.000544494 12 6 0.001085169 -0.000111274 0.000131607 13 6 -0.000397290 0.000041358 0.000038706 14 1 0.000074084 -0.000020864 0.000021175 15 1 0.000092012 -0.000010257 0.000000473 16 1 0.000023300 -0.000006681 0.000001934 17 1 -0.000099199 0.000024756 0.000048818 18 1 -0.000093034 0.000034262 0.000082461 19 1 0.000175193 0.000085066 0.000106464 20 1 -0.000181349 -0.000091170 -0.000006505 21 7 -0.001223130 -0.000817746 -0.000447520 22 8 0.000802000 0.000269488 -0.000214714 23 8 0.000261887 0.000402122 0.000593934 24 1 0.000151365 0.000284846 0.000067512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258649 RMS 0.000422224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928166 RMS 0.000200583 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.25D-04 DEPred=-3.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.8041D-01 3.0617D-01 Trust test= 1.04D+00 RLast= 1.02D-01 DXMaxT set to 2.80D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00227 0.00524 0.00608 0.00695 0.00809 Eigenvalues --- 0.01504 0.01615 0.01760 0.01920 0.01971 Eigenvalues --- 0.02203 0.02244 0.02692 0.02883 0.05312 Eigenvalues --- 0.05434 0.05602 0.05668 0.05925 0.06305 Eigenvalues --- 0.06833 0.07504 0.11217 0.13532 0.15832 Eigenvalues --- 0.15936 0.15949 0.15986 0.15999 0.16000 Eigenvalues --- 0.16014 0.17696 0.19266 0.21442 0.21925 Eigenvalues --- 0.21966 0.23421 0.24919 0.24991 0.25000 Eigenvalues --- 0.25038 0.25100 0.29047 0.30912 0.32171 Eigenvalues --- 0.32532 0.33824 0.34287 0.34345 0.34348 Eigenvalues --- 0.34430 0.34436 0.34707 0.34718 0.35310 Eigenvalues --- 0.35350 0.35536 0.35598 0.41152 0.41971 Eigenvalues --- 0.48386 0.51997 0.61460 0.98766 0.99426 Eigenvalues --- 1.01730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.05049368D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23796 -0.14248 -0.09548 Iteration 1 RMS(Cart)= 0.01198005 RMS(Int)= 0.00005045 Iteration 2 RMS(Cart)= 0.00006568 RMS(Int)= 0.00001996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78485 0.00010 0.00047 -0.00019 0.00028 2.78513 R2 2.78480 0.00014 0.00039 0.00002 0.00042 2.78522 R3 2.93213 0.00021 -0.00022 0.00125 0.00103 2.93316 R4 2.10884 0.00023 0.00034 0.00045 0.00079 2.10963 R5 2.58408 -0.00015 0.00021 -0.00056 -0.00036 2.58372 R6 2.04774 0.00015 0.00016 0.00029 0.00046 2.04820 R7 2.67227 0.00024 0.00028 0.00036 0.00064 2.67290 R8 2.04643 0.00011 0.00021 0.00013 0.00033 2.04676 R9 2.67395 0.00017 0.00029 0.00013 0.00042 2.67437 R10 2.86348 0.00020 0.00032 0.00045 0.00078 2.86426 R11 2.58646 -0.00019 0.00012 -0.00057 -0.00045 2.58600 R12 2.04479 0.00013 0.00017 0.00024 0.00041 2.04520 R13 2.04784 0.00013 0.00016 0.00024 0.00040 2.04824 R14 2.29630 -0.00093 -0.00038 -0.00066 -0.00104 2.29526 R15 2.50340 -0.00028 -0.00001 -0.00052 -0.00053 2.50286 R16 2.76325 0.00078 0.00054 0.00194 0.00248 2.76572 R17 2.86064 -0.00022 -0.00005 -0.00078 -0.00083 2.85981 R18 2.06548 0.00004 0.00010 0.00001 0.00011 2.06560 R19 2.06593 0.00004 0.00012 -0.00001 0.00011 2.06604 R20 2.06772 -0.00001 0.00000 -0.00002 -0.00002 2.06770 R21 2.06770 -0.00002 0.00000 -0.00006 -0.00005 2.06764 R22 2.06837 0.00003 -0.00006 0.00015 0.00009 2.06846 R23 2.30110 -0.00081 -0.00037 -0.00053 -0.00089 2.30020 R24 2.30101 -0.00065 -0.00033 -0.00038 -0.00071 2.30030 A1 2.05543 -0.00019 -0.00065 -0.00025 -0.00091 2.05451 A2 1.98539 0.00020 0.00121 0.00060 0.00180 1.98719 A3 1.81291 -0.00008 -0.00093 -0.00097 -0.00192 1.81099 A4 1.98352 0.00002 0.00076 0.00001 0.00077 1.98428 A5 1.81033 -0.00002 -0.00090 -0.00046 -0.00137 1.80895 A6 1.77069 0.00006 0.00017 0.00102 0.00120 1.77189 A7 2.08694 0.00012 0.00040 0.00017 0.00057 2.08752 A8 2.06391 -0.00016 -0.00054 -0.00042 -0.00096 2.06295 A9 2.13039 0.00004 0.00017 0.00026 0.00043 2.13083 A10 2.09073 0.00007 0.00021 0.00014 0.00034 2.09107 A11 2.11689 0.00013 0.00043 0.00051 0.00094 2.11783 A12 2.07475 -0.00020 -0.00066 -0.00068 -0.00134 2.07341 A13 2.13806 -0.00021 -0.00051 -0.00043 -0.00094 2.13711 A14 2.03401 -0.00004 -0.00001 -0.00013 -0.00014 2.03387 A15 2.11068 0.00025 0.00053 0.00053 0.00105 2.11173 A16 2.08576 0.00009 0.00029 0.00015 0.00043 2.08619 A17 2.09008 -0.00017 -0.00054 -0.00054 -0.00109 2.08899 A18 2.10656 0.00008 0.00024 0.00038 0.00062 2.10718 A19 2.09045 0.00013 0.00039 0.00025 0.00065 2.09110 A20 2.06272 -0.00021 -0.00061 -0.00065 -0.00126 2.06146 A21 2.12811 0.00008 0.00027 0.00047 0.00073 2.12884 A22 2.12524 -0.00033 -0.00057 -0.00066 -0.00136 2.12388 A23 1.95208 -0.00018 0.00020 -0.00091 -0.00084 1.95124 A24 2.20587 0.00051 0.00073 0.00158 0.00219 2.20806 A25 2.03797 -0.00026 -0.00025 -0.00092 -0.00117 2.03680 A26 1.87496 0.00009 0.00024 0.00022 0.00046 1.87542 A27 1.88009 -0.00010 -0.00012 -0.00074 -0.00086 1.87922 A28 1.87842 -0.00009 -0.00005 -0.00077 -0.00081 1.87761 A29 1.96550 0.00010 0.00026 0.00080 0.00107 1.96656 A30 1.96506 0.00006 0.00011 0.00055 0.00066 1.96572 A31 1.89591 -0.00007 -0.00046 -0.00019 -0.00065 1.89526 A32 1.93796 0.00005 0.00018 0.00030 0.00048 1.93844 A33 1.93729 0.00010 0.00032 0.00060 0.00091 1.93820 A34 1.90250 -0.00005 -0.00020 -0.00045 -0.00065 1.90185 A35 1.90096 -0.00003 0.00010 0.00030 0.00039 1.90136 A36 1.89199 -0.00004 -0.00023 -0.00043 -0.00066 1.89133 A37 1.89203 -0.00005 -0.00019 -0.00034 -0.00053 1.89150 A38 2.03210 -0.00022 -0.00011 -0.00077 -0.00089 2.03121 A39 2.03112 -0.00035 -0.00037 -0.00108 -0.00145 2.02968 A40 2.21936 0.00057 0.00057 0.00176 0.00233 2.22169 D1 0.20570 -0.00008 -0.00057 0.00028 -0.00029 0.20542 D2 -3.00147 -0.00004 0.00005 0.00054 0.00060 -3.00087 D3 2.59042 -0.00001 0.00136 0.00074 0.00210 2.59252 D4 -0.61676 0.00002 0.00198 0.00101 0.00299 -0.61377 D5 -1.78339 0.00009 0.00155 0.00164 0.00318 -1.78021 D6 1.29262 0.00013 0.00217 0.00190 0.00407 1.29669 D7 -0.20648 0.00011 0.00081 0.00067 0.00147 -0.20501 D8 3.00024 0.00006 -0.00012 -0.00055 -0.00067 2.99957 D9 -2.59197 -0.00003 -0.00130 -0.00004 -0.00134 -2.59331 D10 0.61475 -0.00008 -0.00223 -0.00125 -0.00348 0.61127 D11 1.78403 -0.00010 -0.00133 -0.00098 -0.00229 1.78174 D12 -1.29243 -0.00014 -0.00225 -0.00219 -0.00444 -1.29687 D13 0.36184 0.00005 -0.00260 -0.00584 -0.00845 0.35339 D14 -2.81429 -0.00004 -0.00017 -0.00848 -0.00865 -2.82295 D15 2.77824 0.00001 -0.00141 -0.00553 -0.00693 2.77131 D16 -0.39789 -0.00008 0.00102 -0.00816 -0.00713 -0.40503 D17 -1.57341 0.00003 -0.00207 -0.00550 -0.00757 -1.58098 D18 1.53364 -0.00006 0.00036 -0.00813 -0.00777 1.52587 D19 -0.10694 -0.00003 -0.00044 -0.00192 -0.00236 -0.10930 D20 3.07868 0.00000 0.00019 -0.00085 -0.00066 3.07803 D21 3.10283 -0.00006 -0.00106 -0.00217 -0.00323 3.09960 D22 0.00526 -0.00003 -0.00043 -0.00110 -0.00152 0.00374 D23 0.00278 0.00008 0.00115 0.00270 0.00385 0.00663 D24 -3.10704 0.00008 0.00093 0.00391 0.00484 -3.10220 D25 3.10141 0.00006 0.00057 0.00168 0.00224 3.10365 D26 -0.00841 0.00005 0.00034 0.00289 0.00323 -0.00517 D27 -0.00312 -0.00005 -0.00091 -0.00172 -0.00263 -0.00575 D28 -3.10237 -0.00005 -0.00050 -0.00126 -0.00176 -3.10413 D29 3.10533 -0.00005 -0.00069 -0.00300 -0.00369 3.10164 D30 0.00608 -0.00006 -0.00028 -0.00254 -0.00282 0.00326 D31 0.01422 -0.00006 0.00299 -0.01300 -0.01002 0.00420 D32 -3.12787 -0.00005 -0.00416 -0.00719 -0.01134 -3.13921 D33 -3.09613 -0.00005 0.00279 -0.01179 -0.00900 -3.10513 D34 0.04497 -0.00004 -0.00436 -0.00597 -0.01033 0.03464 D35 0.10783 -0.00003 -0.00003 0.00005 0.00002 0.10785 D36 -3.10141 0.00001 0.00090 0.00127 0.00218 -3.09924 D37 -3.07652 -0.00003 -0.00046 -0.00044 -0.00090 -3.07742 D38 -0.00258 0.00000 0.00047 0.00079 0.00126 -0.00132 D39 -3.14003 0.00004 0.00442 -0.00188 0.00255 -3.13747 D40 0.00104 0.00005 -0.00309 0.00426 0.00115 0.00219 D41 -3.11435 -0.00006 -0.00074 -0.00721 -0.00795 -3.12230 D42 -0.99270 0.00005 -0.00036 -0.00654 -0.00690 -0.99960 D43 1.04864 -0.00013 -0.00098 -0.00755 -0.00853 1.04011 D44 -1.05619 -0.00004 -0.00022 -0.00030 -0.00052 -1.05671 D45 1.06109 0.00004 0.00025 0.00069 0.00093 1.06202 D46 -3.13933 0.00001 0.00008 0.00034 0.00042 -3.13891 D47 -3.12350 -0.00003 -0.00038 0.00000 -0.00038 -3.12387 D48 -1.00622 0.00005 0.00008 0.00099 0.00108 -1.00514 D49 1.07655 0.00002 -0.00008 0.00065 0.00056 1.07711 D50 1.00882 -0.00005 -0.00006 -0.00079 -0.00084 1.00797 D51 3.12609 0.00002 0.00040 0.00020 0.00061 3.12670 D52 -1.07432 -0.00001 0.00024 -0.00014 0.00009 -1.07423 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.046596 0.001800 NO RMS Displacement 0.011980 0.001200 NO Predicted change in Energy=-1.022961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013672 -0.038493 -0.000793 2 6 0 -0.000110 -0.012738 1.472746 3 6 0 1.182266 -0.000257 2.159184 4 6 0 2.402979 -0.145884 1.459687 5 6 0 2.458953 -0.299217 0.053915 6 6 0 1.297482 -0.315846 -0.669531 7 1 0 1.291740 -0.469544 -1.742445 8 1 0 3.415350 -0.442164 -0.432077 9 6 0 3.664906 -0.174403 2.298779 10 8 0 3.628474 -0.081504 3.509271 11 8 0 4.749656 -0.310708 1.551167 12 6 0 6.031991 -0.356422 2.255106 13 6 0 7.118987 -0.486499 1.210245 14 1 0 6.995061 -1.403213 0.625854 15 1 0 7.115569 0.371042 0.530703 16 1 0 8.091322 -0.525766 1.711374 17 1 0 6.120477 0.560615 2.843333 18 1 0 6.002612 -1.208248 2.939822 19 1 0 1.205879 0.077406 3.239237 20 1 0 -0.958109 0.057417 1.974809 21 7 0 -1.190976 -0.790893 -0.626829 22 8 0 -2.169423 -0.931083 0.083523 23 8 0 -1.064562 -1.141369 -1.785677 24 1 0 -0.209676 1.017207 -0.286958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473829 0.000000 3 C 2.456130 1.367248 0.000000 4 C 2.802377 2.406810 1.414440 0.000000 5 C 2.459749 2.853444 2.480214 1.415218 0.000000 6 C 1.473873 2.522889 2.848596 2.405116 1.368453 7 H 2.202865 3.494997 3.931275 3.404887 2.149024 8 H 3.452589 3.934225 3.449142 2.165976 1.082275 9 C 4.317176 3.760426 2.492651 1.515701 2.551336 10 O 5.038769 4.161585 2.795223 2.388886 3.654404 11 O 4.991214 4.759749 3.632125 2.354236 2.736643 12 C 6.435085 6.092327 4.863731 3.721122 4.197037 13 C 7.221690 7.139671 6.031713 4.734868 4.805007 14 H 7.141074 7.182135 6.173165 4.833567 4.703424 15 H 7.133522 7.188019 6.163918 4.831018 4.728705 16 H 8.271480 8.111191 6.943468 5.706567 5.875549 17 H 6.763213 6.298320 5.016828 4.029071 4.682620 18 H 6.773695 6.293984 5.030345 4.034449 4.659648 19 H 3.454357 2.140800 1.083099 2.156317 3.443591 20 H 2.203760 1.083859 2.149076 3.406405 3.936157 21 N 1.552161 2.536119 3.744229 4.205484 3.745281 22 O 2.360028 2.734816 4.050756 4.839135 4.671402 23 O 2.358970 3.608904 4.681058 4.852548 4.063062 24 H 1.116368 2.049698 2.992715 3.351046 2.995120 6 7 8 9 10 6 C 0.000000 7 H 1.083882 0.000000 8 H 2.134879 2.495503 0.000000 9 C 3.799417 4.695798 2.755277 0.000000 10 O 4.790702 5.761200 3.963549 1.214598 0.000000 11 O 4.104757 4.778105 2.393931 1.324457 2.267985 12 C 5.565135 6.201870 3.751681 2.374475 2.724959 13 C 6.119853 6.532646 4.051680 3.634967 4.199193 14 H 5.943298 6.245674 3.854499 3.924103 4.625463 15 H 5.980177 6.307992 3.908947 3.915441 4.608307 16 H 7.202016 7.626686 5.144520 4.479025 4.831854 17 H 6.030728 6.738493 4.364813 2.620424 2.658170 18 H 5.996838 6.682935 4.318624 2.635269 2.688932 19 H 3.929568 5.012353 4.316279 2.644746 2.442773 20 H 3.495647 4.376926 5.016954 4.640147 4.838452 21 N 2.533755 2.740755 4.623611 5.702528 6.390435 22 O 3.600700 3.940410 5.629794 6.286439 6.787721 23 O 2.739804 2.450588 4.731885 6.323423 7.154326 24 H 2.048149 2.565759 3.910452 4.808155 5.509076 11 12 13 14 15 11 O 0.000000 12 C 1.463559 0.000000 13 C 2.400179 1.513346 0.000000 14 H 2.663008 2.162808 1.094182 0.000000 15 H 2.665272 2.162616 1.094150 1.780886 0.000000 16 H 3.352410 2.136625 1.094582 1.774839 1.774920 17 H 2.075584 1.093068 2.181845 3.088483 2.524758 18 H 2.074570 1.093301 2.181434 2.525354 3.088152 19 H 3.944435 4.944500 6.276913 6.522011 6.507443 20 H 5.735292 7.007947 8.131413 8.197929 8.207806 21 N 6.345498 7.788810 8.516042 8.303935 8.466915 22 O 7.100176 8.503482 9.367055 9.192649 9.386511 23 O 6.754973 8.203971 8.739272 8.416743 8.635251 24 H 5.453167 6.878034 7.629681 7.655056 7.399007 16 17 18 19 20 16 H 0.000000 17 H 2.519084 0.000000 18 H 2.517455 1.775409 0.000000 19 H 7.078666 4.954140 4.975058 0.000000 20 H 9.072029 7.149400 7.140364 2.506396 0.000000 21 N 9.575935 8.205238 8.040080 4.630909 2.746339 22 O 10.396974 8.863643 8.661260 4.729508 2.453849 23 O 9.820313 8.714888 8.501751 5.647130 3.948376 24 H 8.676443 7.076583 7.345562 3.914214 2.568451 21 22 23 24 21 N 0.000000 22 O 1.217216 0.000000 23 O 1.217268 2.181479 0.000000 24 H 2.085111 2.788136 2.763412 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 2.263259 -0.085121 0.465170 2 6 0 1.776769 1.285986 0.229451 3 6 0 0.432840 1.518941 0.134833 4 6 0 -0.470807 0.430804 0.130475 5 6 0 -0.040629 -0.913833 0.229166 6 6 0 1.296367 -1.188840 0.326514 7 1 0 1.672031 -2.204804 0.365147 8 1 0 -0.768177 -1.713933 0.186372 9 6 0 -1.939102 0.770707 -0.030536 10 8 0 -2.318664 1.917862 -0.153884 11 8 0 -2.699156 -0.313898 -0.018883 12 6 0 -4.140096 -0.108819 -0.172634 13 6 0 -4.802071 -1.467878 -0.102196 14 1 0 -4.443104 -2.122108 -0.902421 15 1 0 -4.611139 -1.948534 0.862004 16 1 0 -5.883409 -1.343327 -0.217530 17 1 0 -4.467068 0.561111 0.626791 18 1 0 -4.302234 0.388792 -1.132531 19 1 0 0.041693 2.522433 0.020328 20 1 0 2.503956 2.089071 0.197742 21 7 0 3.643959 -0.380863 -0.179353 22 8 0 4.330252 0.585845 -0.455198 23 8 0 3.934114 -1.554942 -0.317523 24 1 0 2.518185 -0.093289 1.552011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9208805 0.2911839 0.2574154 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 854.2104236409 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= 6.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 -0.000015 -0.000101 Ang= 0.02 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= 12108243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1362 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1353 631. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.301005362 A.U. after 10 cycles NFock= 10 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 -0.000126544 -0.000090330 0.000028046 2 6 0.000072636 0.000057929 -0.000026176 3 6 -0.000094729 0.000011011 -0.000019625 4 6 -0.000054362 -0.000063220 -0.000111558 5 6 -0.000055980 0.000076358 -0.000024833 6 6 0.000032163 -0.000050061 0.000044936 7 1 -0.000037922 -0.000028967 0.000002857 8 1 -0.000002706 -0.000001504 0.000009090 9 6 0.000190663 -0.000222436 0.000190115 10 8 0.000029035 0.000117616 -0.000134599 11 8 -0.000343611 0.000160602 -0.000115958 12 6 0.000461082 -0.000120132 0.000150800 13 6 -0.000163320 0.000022566 0.000017510 14 1 0.000009816 -0.000005890 0.000009169 15 1 0.000021052 -0.000003185 -0.000008809 16 1 0.000025938 0.000003746 -0.000002684 17 1 -0.000041404 0.000029844 -0.000053083 18 1 -0.000031597 0.000038494 -0.000010657 19 1 0.000030300 0.000044807 -0.000007793 20 1 0.000007051 -0.000029989 0.000004228 21 7 -0.000094758 -0.000104684 0.000040402 22 8 0.000179166 0.000012490 -0.000200486 23 8 -0.000055226 0.000079391 0.000205279 24 1 0.000043254 0.000065543 0.000013829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461082 RMS 0.000107709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317106 RMS 0.000058491 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 1 3 2 4 5 6 7 DE= -1.24D-05 DEPred=-1.02D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 4.7160D-01 1.0509D-01 Trust test= 1.22D+00 RLast= 3.50D-02 DXMaxT set to 2.80D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00217 0.00497 0.00608 0.00666 0.00792 Eigenvalues --- 0.01526 0.01617 0.01762 0.01949 0.01981 Eigenvalues --- 0.02202 0.02242 0.02690 0.02935 0.05360 Eigenvalues --- 0.05451 0.05573 0.05655 0.05929 0.06342 Eigenvalues --- 0.06821 0.07450 0.11094 0.13535 0.15654 Eigenvalues --- 0.15891 0.15966 0.15991 0.15999 0.16006 Eigenvalues --- 0.16018 0.17841 0.19034 0.21586 0.21926 Eigenvalues --- 0.21963 0.23291 0.24550 0.24991 0.25029 Eigenvalues --- 0.25094 0.25240 0.28473 0.30980 0.32166 Eigenvalues --- 0.33095 0.33668 0.34155 0.34317 0.34346 Eigenvalues --- 0.34350 0.34431 0.34521 0.34734 0.35311 Eigenvalues --- 0.35367 0.35543 0.36418 0.41517 0.41994 Eigenvalues --- 0.48400 0.52205 0.61441 0.97601 0.99437 Eigenvalues --- 1.00740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.43032441D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47665 -0.42144 -0.00591 -0.04930 Iteration 1 RMS(Cart)= 0.00492969 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78513 -0.00005 0.00029 -0.00037 -0.00008 2.78505 R2 2.78522 -0.00001 0.00034 -0.00026 0.00008 2.78530 R3 2.93316 -0.00004 -0.00069 -0.00016 -0.00085 2.93231 R4 2.10963 0.00006 0.00057 -0.00015 0.00041 2.11005 R5 2.58372 -0.00004 -0.00008 -0.00000 -0.00008 2.58364 R6 2.04820 -0.00001 0.00024 -0.00019 0.00005 2.04825 R7 2.67290 0.00003 0.00031 -0.00014 0.00017 2.67307 R8 2.04676 -0.00001 0.00020 -0.00015 0.00005 2.04681 R9 2.67437 -0.00002 0.00022 -0.00020 0.00002 2.67440 R10 2.86426 0.00018 0.00034 0.00037 0.00071 2.86497 R11 2.58600 -0.00002 -0.00014 0.00008 -0.00006 2.58594 R12 2.04520 -0.00000 0.00022 -0.00017 0.00005 2.04525 R13 2.04824 0.00000 0.00021 -0.00013 0.00008 2.04832 R14 2.29526 -0.00012 -0.00054 0.00025 -0.00029 2.29497 R15 2.50286 -0.00010 -0.00020 -0.00001 -0.00021 2.50265 R16 2.76572 0.00032 0.00103 0.00024 0.00127 2.76699 R17 2.85981 -0.00012 -0.00030 -0.00016 -0.00046 2.85935 R18 2.06560 -0.00001 0.00008 -0.00008 -0.00000 2.06560 R19 2.06604 -0.00003 0.00009 -0.00015 -0.00006 2.06598 R20 2.06770 -0.00001 -0.00000 -0.00002 -0.00002 2.06768 R21 2.06764 -0.00000 -0.00002 0.00001 -0.00001 2.06763 R22 2.06846 0.00003 0.00002 0.00007 0.00009 2.06855 R23 2.30020 -0.00027 -0.00033 0.00003 -0.00030 2.29990 R24 2.30030 -0.00021 -0.00024 0.00004 -0.00021 2.30010 A1 2.05451 -0.00002 -0.00054 0.00029 -0.00026 2.05425 A2 1.98719 0.00009 0.00136 -0.00010 0.00125 1.98844 A3 1.81099 -0.00003 -0.00167 0.00052 -0.00117 1.80982 A4 1.98428 -0.00006 0.00075 -0.00063 0.00011 1.98440 A5 1.80895 0.00000 -0.00143 0.00042 -0.00102 1.80793 A6 1.77189 0.00002 0.00112 -0.00036 0.00077 1.77265 A7 2.08752 0.00001 0.00027 -0.00029 -0.00001 2.08751 A8 2.06295 -0.00000 -0.00054 0.00040 -0.00014 2.06281 A9 2.13083 -0.00000 0.00029 -0.00015 0.00014 2.13096 A10 2.09107 0.00002 0.00022 -0.00005 0.00017 2.09124 A11 2.11783 0.00001 0.00045 -0.00021 0.00024 2.11806 A12 2.07341 -0.00004 -0.00071 0.00031 -0.00040 2.07301 A13 2.13711 -0.00004 -0.00051 0.00022 -0.00029 2.13682 A14 2.03387 -0.00003 -0.00008 -0.00005 -0.00014 2.03373 A15 2.11173 0.00007 0.00057 -0.00008 0.00049 2.11222 A16 2.08619 0.00000 0.00027 -0.00022 0.00005 2.08624 A17 2.08899 -0.00001 -0.00056 0.00036 -0.00020 2.08879 A18 2.10718 0.00001 0.00028 -0.00014 0.00014 2.10732 A19 2.09110 0.00002 0.00032 -0.00022 0.00010 2.09120 A20 2.06146 -0.00004 -0.00070 0.00024 -0.00046 2.06099 A21 2.12884 0.00002 0.00045 -0.00011 0.00033 2.12917 A22 2.12388 -0.00001 -0.00076 0.00049 -0.00027 2.12361 A23 1.95124 0.00004 -0.00034 0.00039 0.00004 1.95128 A24 2.20806 -0.00003 0.00113 -0.00088 0.00024 2.20830 A25 2.03680 -0.00006 -0.00051 0.00016 -0.00035 2.03645 A26 1.87542 -0.00000 0.00030 -0.00030 0.00000 1.87542 A27 1.87922 -0.00004 -0.00031 -0.00046 -0.00077 1.87845 A28 1.87761 -0.00001 -0.00034 0.00019 -0.00015 1.87745 A29 1.96656 0.00002 0.00050 -0.00024 0.00026 1.96682 A30 1.96572 0.00003 0.00024 0.00026 0.00050 1.96622 A31 1.89526 0.00000 -0.00044 0.00052 0.00008 1.89535 A32 1.93844 0.00000 0.00023 -0.00012 0.00011 1.93855 A33 1.93820 0.00002 0.00047 -0.00015 0.00031 1.93851 A34 1.90185 -0.00000 -0.00031 0.00015 -0.00016 1.90169 A35 1.90136 0.00000 0.00017 -0.00001 0.00016 1.90152 A36 1.89133 -0.00001 -0.00033 0.00012 -0.00021 1.89113 A37 1.89150 -0.00001 -0.00025 0.00002 -0.00024 1.89126 A38 2.03121 0.00010 -0.00036 0.00068 0.00033 2.03154 A39 2.02968 -0.00004 -0.00071 0.00029 -0.00042 2.02926 A40 2.22169 -0.00006 0.00107 -0.00099 0.00008 2.22177 D1 0.20542 0.00000 0.00010 0.00119 0.00129 0.20670 D2 -3.00087 0.00001 0.00048 0.00057 0.00105 -2.99982 D3 2.59252 -0.00001 0.00235 0.00036 0.00271 2.59523 D4 -0.61377 -0.00001 0.00273 -0.00026 0.00247 -0.61130 D5 -1.78021 0.00003 0.00330 0.00018 0.00347 -1.77673 D6 1.29669 0.00003 0.00369 -0.00044 0.00324 1.29993 D7 -0.20501 -0.00000 0.00055 -0.00179 -0.00124 -0.20625 D8 2.99957 0.00001 -0.00058 -0.00009 -0.00068 2.99890 D9 -2.59331 -0.00005 -0.00195 -0.00118 -0.00313 -2.59644 D10 0.61127 -0.00003 -0.00309 0.00052 -0.00257 0.60870 D11 1.78174 -0.00004 -0.00278 -0.00073 -0.00351 1.77823 D12 -1.29687 -0.00003 -0.00392 0.00097 -0.00294 -1.29981 D13 0.35339 0.00002 -0.00505 -0.00060 -0.00566 0.34773 D14 -2.82295 -0.00003 -0.00490 -0.00100 -0.00590 -2.82885 D15 2.77131 0.00002 -0.00349 -0.00100 -0.00449 2.76683 D16 -0.40503 -0.00002 -0.00334 -0.00140 -0.00473 -0.40976 D17 -1.58098 0.00000 -0.00425 -0.00096 -0.00521 -1.58619 D18 1.52587 -0.00004 -0.00410 -0.00135 -0.00545 1.52041 D19 -0.10930 -0.00001 -0.00139 0.00005 -0.00135 -0.11064 D20 3.07803 -0.00002 -0.00028 -0.00124 -0.00152 3.07651 D21 3.09960 -0.00002 -0.00176 0.00067 -0.00109 3.09851 D22 0.00374 -0.00002 -0.00065 -0.00061 -0.00127 0.00247 D23 0.00663 0.00001 0.00203 -0.00071 0.00132 0.00795 D24 -3.10220 -0.00002 0.00274 -0.00369 -0.00095 -3.10315 D25 3.10365 0.00002 0.00098 0.00053 0.00151 3.10515 D26 -0.00517 -0.00001 0.00169 -0.00245 -0.00077 -0.00594 D27 -0.00575 -0.00001 -0.00136 0.00011 -0.00126 -0.00701 D28 -3.10413 -0.00002 -0.00077 -0.00019 -0.00096 -3.10509 D29 3.10164 0.00002 -0.00211 0.00322 0.00110 3.10274 D30 0.00326 0.00001 -0.00152 0.00292 0.00139 0.00466 D31 0.00420 -0.00006 -0.00483 0.00049 -0.00433 -0.00013 D32 -3.13921 0.00005 -0.00451 0.00182 -0.00269 3.14128 D33 -3.10513 -0.00009 -0.00411 -0.00244 -0.00655 -3.11169 D34 0.03464 0.00002 -0.00379 -0.00112 -0.00491 0.02973 D35 0.10785 0.00000 0.00011 0.00112 0.00123 0.10908 D36 -3.09924 -0.00001 0.00125 -0.00064 0.00061 -3.09863 D37 -3.07742 0.00001 -0.00051 0.00143 0.00093 -3.07649 D38 -0.00132 -0.00000 0.00063 -0.00032 0.00031 -0.00101 D39 -3.13747 -0.00005 0.00088 -0.00103 -0.00015 -3.13763 D40 0.00219 0.00007 0.00121 0.00038 0.00159 0.00378 D41 -3.12230 -0.00001 -0.00364 -0.00042 -0.00406 -3.12636 D42 -0.99960 -0.00001 -0.00305 -0.00114 -0.00419 -1.00379 D43 1.04011 -0.00004 -0.00390 -0.00067 -0.00457 1.03554 D44 -1.05671 -0.00002 -0.00019 -0.00034 -0.00052 -1.05724 D45 1.06202 -0.00001 0.00051 -0.00054 -0.00003 1.06199 D46 -3.13891 -0.00001 0.00028 -0.00051 -0.00023 -3.13914 D47 -3.12387 0.00002 -0.00029 0.00057 0.00028 -3.12359 D48 -1.00514 0.00003 0.00041 0.00037 0.00078 -1.00437 D49 1.07711 0.00003 0.00018 0.00039 0.00057 1.07768 D50 1.00797 -0.00002 -0.00028 -0.00014 -0.00042 1.00755 D51 3.12670 -0.00000 0.00042 -0.00034 0.00008 3.12678 D52 -1.07423 -0.00001 0.00019 -0.00032 -0.00013 -1.07435 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.019007 0.001800 NO RMS Displacement 0.004931 0.001200 NO Predicted change in Energy=-1.712816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012633 -0.039846 0.000043 2 6 0 -0.000463 -0.017108 1.473597 3 6 0 1.182199 -0.003403 2.159433 4 6 0 2.402981 -0.146544 1.459364 5 6 0 2.458406 -0.297004 0.053247 6 6 0 1.296585 -0.314683 -0.669552 7 1 0 1.290155 -0.466828 -1.742726 8 1 0 3.414898 -0.437235 -0.433408 9 6 0 3.665523 -0.172521 2.298295 10 8 0 3.629248 -0.075260 3.508296 11 8 0 4.750032 -0.309877 1.550720 12 6 0 6.032962 -0.353096 2.255127 13 6 0 7.119514 -0.490744 1.211129 14 1 0 6.994754 -1.410969 0.632484 15 1 0 7.117385 0.362605 0.526336 16 1 0 8.091821 -0.528043 1.712563 17 1 0 6.121993 0.567609 2.837512 18 1 0 6.002194 -1.200507 2.945192 19 1 0 1.206493 0.073518 3.239548 20 1 0 -0.958440 0.050136 1.976155 21 7 0 -1.191639 -0.789763 -0.628577 22 8 0 -2.168373 -0.936944 0.082449 23 8 0 -1.066715 -1.131311 -1.790134 24 1 0 -0.209627 1.017253 -0.282644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473787 0.000000 3 C 2.456049 1.367204 0.000000 4 C 2.802635 2.406969 1.414529 0.000000 5 C 2.459830 2.853379 2.480106 1.415230 0.000000 6 C 1.473915 2.522691 2.848356 2.405134 1.368422 7 H 2.202640 3.494664 3.931063 3.405047 2.149225 8 H 3.452710 3.934192 3.449055 2.165887 1.082301 9 C 4.317774 3.760816 2.492946 1.516078 2.552033 10 O 5.038749 4.161512 2.795110 2.388919 3.654779 11 O 4.992039 4.760132 3.632339 2.354500 2.737543 12 C 6.436449 6.093102 4.864292 3.721916 4.198675 13 C 7.223420 7.140538 6.032287 4.735586 4.806678 14 H 7.143526 7.182156 6.172406 4.833930 4.706898 15 H 7.135576 7.190636 6.166636 4.832740 4.729163 16 H 8.273109 8.111918 6.943905 5.707237 5.877251 17 H 6.763468 6.299732 5.018706 4.029932 4.682047 18 H 6.774650 6.292688 5.028203 4.033963 4.662414 19 H 3.454352 2.140920 1.083124 2.156170 3.443413 20 H 2.203655 1.083885 2.149138 3.406597 3.936104 21 N 1.551713 2.536737 3.745193 4.206486 3.745734 22 O 2.359738 2.735182 4.051134 4.839205 4.670916 23 O 2.358183 3.609748 4.682827 4.854667 4.064553 24 H 1.116588 2.048910 2.990427 3.348841 2.993074 6 7 8 9 10 6 C 0.000000 7 H 1.083924 0.000000 8 H 2.134956 2.495941 0.000000 9 C 3.800026 4.696684 2.755919 0.000000 10 O 4.790935 5.761763 3.964089 1.214445 0.000000 11 O 4.105597 4.779347 2.394904 1.324347 2.267886 12 C 5.566731 6.204029 3.753606 2.374707 2.724971 13 C 6.121639 6.535079 4.053584 3.635003 4.198996 14 H 5.946955 6.251037 3.860006 3.923322 4.623964 15 H 5.980852 6.308186 3.907590 3.916829 4.609872 16 H 7.203835 7.629248 5.146557 4.479017 4.831587 17 H 6.030133 6.737603 4.363140 2.621601 2.660265 18 H 5.999485 6.687165 4.323381 2.633489 2.685916 19 H 3.929362 5.012188 4.316079 2.644489 2.442151 20 H 3.495424 4.376471 5.016932 4.640515 4.838394 21 N 2.533503 2.739511 4.624128 5.704349 6.392588 22 O 3.599811 3.938742 5.629275 6.287182 6.789059 23 O 2.740031 2.449208 4.733635 6.326817 7.158259 24 H 2.047541 2.565869 3.908382 4.805580 5.504704 11 12 13 14 15 11 O 0.000000 12 C 1.464229 0.000000 13 C 2.400517 1.513101 0.000000 14 H 2.663520 2.162662 1.094170 0.000000 15 H 2.665700 2.162619 1.094143 1.780974 0.000000 16 H 3.352812 2.136325 1.094627 1.774735 1.774800 17 H 2.075595 1.093067 2.181807 3.088467 2.524751 18 H 2.075015 1.093271 2.181546 2.525487 3.088338 19 H 3.944084 4.944278 6.276679 6.519544 6.510280 20 H 5.735612 7.008574 8.132106 8.197168 8.210880 21 N 6.346895 7.791103 8.517582 8.306215 8.467683 22 O 7.100236 8.504310 9.366848 9.191851 9.386754 23 O 6.758002 8.208237 8.742554 8.422266 8.635815 24 H 5.451670 6.876631 7.630316 7.657468 7.400549 16 17 18 19 20 16 H 0.000000 17 H 2.519164 0.000000 18 H 2.517562 1.775438 0.000000 19 H 7.078228 4.956602 4.970768 0.000000 20 H 9.072540 7.151380 7.138177 2.506720 0.000000 21 N 9.577686 8.206427 8.043120 4.632352 2.746714 22 O 10.396925 8.864773 8.661577 4.730542 2.454462 23 O 9.824032 8.716591 8.508676 5.649495 3.948731 24 H 8.676568 7.072974 7.343303 3.911760 2.568697 21 22 23 24 21 N 0.000000 22 O 1.217057 0.000000 23 O 1.217159 2.181283 0.000000 24 H 2.085503 2.790853 2.761060 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 2.263828 -0.083714 0.462945 2 6 0 1.776514 1.286732 0.225350 3 6 0 0.432405 1.519001 0.132234 4 6 0 -0.470981 0.430525 0.129566 5 6 0 -0.039996 -0.913732 0.230071 6 6 0 1.297227 -1.187963 0.326045 7 1 0 1.673787 -2.203612 0.365439 8 1 0 -0.767355 -1.714153 0.189437 9 6 0 -1.940005 0.770285 -0.028633 10 8 0 -2.320029 1.917683 -0.146690 11 8 0 -2.699539 -0.314569 -0.018882 12 6 0 -4.141366 -0.109052 -0.170086 13 6 0 -4.802527 -1.468658 -0.108332 14 1 0 -4.444397 -2.117169 -0.913555 15 1 0 -4.610708 -1.956040 0.852301 16 1 0 -5.884068 -1.343642 -0.221682 17 1 0 -4.467208 0.555204 0.634518 18 1 0 -4.304345 0.395450 -1.126202 19 1 0 0.040398 2.522191 0.017793 20 1 0 2.503467 2.089967 0.191324 21 7 0 3.644994 -0.380718 -0.178913 22 8 0 4.329564 0.585219 -0.460973 23 8 0 3.937302 -1.555098 -0.308767 24 1 0 2.516491 -0.089603 1.550555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9215413 0.2910597 0.2573045 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 854.1643735009 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000002 -0.000084 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12144432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1515 561. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1427 183. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.301007887 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000065697 0.000004043 0.000096484 2 6 -0.000062987 0.000007792 -0.000046601 3 6 0.000048303 -0.000045815 0.000026687 4 6 -0.000069576 0.000104237 -0.000091521 5 6 0.000068120 -0.000013588 0.000078534 6 6 -0.000065560 -0.000010755 -0.000054286 7 1 0.000002248 -0.000010811 0.000023460 8 1 -0.000024188 -0.000031206 -0.000005288 9 6 0.000013198 -0.000079898 -0.000121081 10 8 0.000033227 0.000057678 0.000103186 11 8 -0.000095323 0.000032047 -0.000034938 12 6 0.000119738 -0.000020118 0.000097756 13 6 -0.000038168 -0.000004876 -0.000008108 14 1 -0.000003916 -0.000003670 -0.000002894 15 1 -0.000006167 -0.000003807 -0.000011016 16 1 0.000009803 0.000004261 -0.000008644 17 1 -0.000001288 0.000018900 -0.000045616 18 1 -0.000013924 0.000022235 -0.000031036 19 1 -0.000010079 0.000005812 -0.000019086 20 1 0.000030137 0.000015113 0.000017088 21 7 0.000079159 0.000034245 0.000095053 22 8 -0.000026266 -0.000026488 -0.000037155 23 8 -0.000052554 -0.000029409 -0.000009720 24 1 0.000000366 -0.000025922 -0.000011259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121081 RMS 0.000049066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108836 RMS 0.000023699 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 1 3 2 4 5 6 7 8 DE= -2.52D-06 DEPred=-1.71D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 4.7160D-01 6.2092D-02 Trust test= 1.47D+00 RLast= 2.07D-02 DXMaxT set to 2.80D-01 ITU= 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00200 0.00422 0.00608 0.00650 0.00796 Eigenvalues --- 0.01609 0.01670 0.01762 0.01977 0.02049 Eigenvalues --- 0.02196 0.02273 0.02693 0.02927 0.05297 Eigenvalues --- 0.05432 0.05579 0.05679 0.05929 0.06235 Eigenvalues --- 0.06824 0.07456 0.11140 0.13541 0.15787 Eigenvalues --- 0.15898 0.15979 0.15999 0.16002 0.16013 Eigenvalues --- 0.16106 0.17886 0.18924 0.21812 0.21934 Eigenvalues --- 0.22026 0.23816 0.24272 0.24994 0.25047 Eigenvalues --- 0.25114 0.25523 0.28777 0.31021 0.32167 Eigenvalues --- 0.32631 0.32956 0.33969 0.34296 0.34346 Eigenvalues --- 0.34348 0.34431 0.34487 0.34736 0.35312 Eigenvalues --- 0.35364 0.35542 0.35824 0.41669 0.41969 Eigenvalues --- 0.48397 0.52169 0.61178 0.99205 0.99912 Eigenvalues --- 1.00934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.01872302D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11190 0.05926 -0.19537 0.01512 0.00909 Iteration 1 RMS(Cart)= 0.00241635 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78505 -0.00005 -0.00001 -0.00012 -0.00013 2.78493 R2 2.78530 -0.00002 0.00004 -0.00008 -0.00004 2.78526 R3 2.93231 -0.00002 0.00008 -0.00034 -0.00026 2.93205 R4 2.11005 -0.00002 0.00015 -0.00011 0.00004 2.11008 R5 2.58364 -0.00001 -0.00009 0.00007 -0.00002 2.58362 R6 2.04825 -0.00002 0.00007 -0.00010 -0.00003 2.04821 R7 2.67307 -0.00003 0.00010 -0.00012 -0.00002 2.67305 R8 2.04681 -0.00002 0.00004 -0.00008 -0.00004 2.04677 R9 2.67440 -0.00006 0.00004 -0.00015 -0.00011 2.67429 R10 2.86497 0.00000 0.00018 -0.00007 0.00011 2.86508 R11 2.58594 0.00001 -0.00010 0.00011 0.00002 2.58596 R12 2.04525 -0.00001 0.00006 -0.00008 -0.00002 2.04523 R13 2.04832 -0.00002 0.00006 -0.00009 -0.00003 2.04829 R14 2.29497 0.00011 -0.00017 0.00021 0.00004 2.29501 R15 2.50265 -0.00005 -0.00011 0.00002 -0.00009 2.50256 R16 2.76699 0.00007 0.00050 -0.00014 0.00036 2.76735 R17 2.85935 -0.00003 -0.00019 0.00004 -0.00015 2.85920 R18 2.06560 -0.00001 0.00001 -0.00003 -0.00002 2.06558 R19 2.06598 -0.00003 0.00000 -0.00007 -0.00007 2.06591 R20 2.06768 -0.00000 -0.00001 0.00000 -0.00001 2.06768 R21 2.06763 -0.00000 -0.00001 0.00001 -0.00000 2.06763 R22 2.06855 0.00001 0.00003 0.00000 0.00003 2.06858 R23 2.29990 -0.00001 -0.00014 0.00010 -0.00004 2.29986 R24 2.30010 0.00002 -0.00011 0.00011 0.00000 2.30010 A1 2.05425 0.00004 -0.00012 0.00022 0.00011 2.05436 A2 1.98844 -0.00000 0.00033 -0.00008 0.00025 1.98870 A3 1.80982 -0.00000 -0.00038 0.00022 -0.00015 1.80967 A4 1.98440 -0.00004 0.00007 -0.00017 -0.00010 1.98429 A5 1.80793 -0.00001 -0.00027 0.00001 -0.00026 1.80767 A6 1.77265 0.00000 0.00029 -0.00023 0.00006 1.77271 A7 2.08751 -0.00003 0.00005 -0.00018 -0.00012 2.08738 A8 2.06281 0.00004 -0.00012 0.00027 0.00015 2.06296 A9 2.13096 -0.00001 0.00007 -0.00010 -0.00003 2.13093 A10 2.09124 -0.00001 0.00006 -0.00006 -0.00000 2.09123 A11 2.11806 -0.00001 0.00014 -0.00016 -0.00002 2.11804 A12 2.07301 0.00002 -0.00021 0.00024 0.00003 2.07304 A13 2.13682 0.00004 -0.00014 0.00022 0.00008 2.13690 A14 2.03373 -0.00000 -0.00004 -0.00001 -0.00005 2.03368 A15 2.11222 -0.00004 0.00018 -0.00023 -0.00005 2.11217 A16 2.08624 -0.00002 0.00005 -0.00012 -0.00007 2.08617 A17 2.08879 0.00003 -0.00015 0.00023 0.00008 2.08887 A18 2.10732 -0.00000 0.00010 -0.00012 -0.00002 2.10730 A19 2.09120 -0.00002 0.00008 -0.00016 -0.00008 2.09112 A20 2.06099 0.00002 -0.00021 0.00022 0.00002 2.06101 A21 2.12917 0.00000 0.00014 -0.00008 0.00006 2.12923 A22 2.12361 0.00004 -0.00020 0.00027 0.00008 2.12369 A23 1.95128 -0.00002 -0.00016 0.00008 -0.00006 1.95122 A24 2.20830 -0.00002 0.00032 -0.00036 -0.00002 2.20828 A25 2.03645 -0.00001 -0.00021 0.00012 -0.00009 2.03636 A26 1.87542 -0.00003 0.00005 -0.00023 -0.00018 1.87524 A27 1.87845 0.00001 -0.00022 0.00001 -0.00020 1.87824 A28 1.87745 0.00000 -0.00015 0.00006 -0.00009 1.87736 A29 1.96682 0.00000 0.00018 -0.00014 0.00004 1.96686 A30 1.96622 0.00001 0.00016 0.00002 0.00018 1.96640 A31 1.89535 0.00001 -0.00006 0.00029 0.00023 1.89558 A32 1.93855 -0.00000 0.00007 -0.00005 0.00002 1.93857 A33 1.93851 -0.00001 0.00016 -0.00017 -0.00002 1.93850 A34 1.90169 0.00000 -0.00011 0.00011 0.00000 1.90169 A35 1.90152 0.00000 0.00007 -0.00004 0.00003 1.90155 A36 1.89113 0.00000 -0.00011 0.00011 -0.00000 1.89112 A37 1.89126 0.00000 -0.00010 0.00006 -0.00004 1.89122 A38 2.03154 0.00006 -0.00010 0.00035 0.00025 2.03178 A39 2.02926 0.00002 -0.00026 0.00025 -0.00000 2.02925 A40 2.22177 -0.00008 0.00035 -0.00059 -0.00025 2.22152 D1 0.20670 0.00001 0.00016 0.00030 0.00046 0.20717 D2 -2.99982 0.00001 0.00022 0.00013 0.00035 -2.99947 D3 2.59523 -0.00000 0.00055 0.00019 0.00074 2.59597 D4 -0.61130 -0.00001 0.00061 0.00002 0.00063 -0.61067 D5 -1.77673 -0.00000 0.00081 0.00002 0.00083 -1.77590 D6 1.29993 -0.00001 0.00087 -0.00015 0.00072 1.30065 D7 -0.20625 -0.00001 0.00002 -0.00047 -0.00045 -0.20670 D8 2.99890 -0.00001 -0.00018 -0.00025 -0.00043 2.99846 D9 -2.59644 -0.00001 -0.00047 -0.00040 -0.00087 -2.59732 D10 0.60870 -0.00001 -0.00068 -0.00018 -0.00086 0.60785 D11 1.77823 0.00001 -0.00068 -0.00008 -0.00076 1.77747 D12 -1.29981 0.00001 -0.00089 0.00015 -0.00074 -1.30055 D13 0.34773 -0.00000 -0.00182 -0.00001 -0.00184 0.34590 D14 -2.82885 -0.00001 -0.00214 0.00018 -0.00196 -2.83081 D15 2.76683 0.00002 -0.00154 0.00006 -0.00149 2.76534 D16 -0.40976 0.00000 -0.00186 0.00025 -0.00161 -0.41137 D17 -1.58619 -0.00000 -0.00167 -0.00012 -0.00179 -1.58798 D18 1.52041 -0.00001 -0.00199 0.00008 -0.00191 1.51850 D19 -0.11064 0.00001 -0.00051 0.00063 0.00012 -0.11053 D20 3.07651 0.00000 -0.00030 0.00012 -0.00018 3.07633 D21 3.09851 0.00001 -0.00057 0.00079 0.00023 3.09873 D22 0.00247 0.00000 -0.00036 0.00029 -0.00007 0.00241 D23 0.00795 -0.00002 0.00069 -0.00142 -0.00074 0.00721 D24 -3.10315 -0.00000 0.00063 -0.00084 -0.00021 -3.10336 D25 3.10515 -0.00002 0.00049 -0.00094 -0.00045 3.10470 D26 -0.00594 0.00000 0.00043 -0.00036 0.00007 -0.00587 D27 -0.00701 0.00002 -0.00050 0.00125 0.00076 -0.00625 D28 -3.10509 0.00002 -0.00035 0.00115 0.00080 -3.10429 D29 3.10274 0.00000 -0.00044 0.00065 0.00021 3.10295 D30 0.00466 0.00000 -0.00030 0.00055 0.00025 0.00491 D31 -0.00013 -0.00004 -0.00252 -0.00068 -0.00320 -0.00333 D32 3.14128 -0.00001 -0.00178 -0.00087 -0.00264 3.13864 D33 -3.11169 -0.00002 -0.00257 -0.00012 -0.00268 -3.11437 D34 0.02973 0.00001 -0.00182 -0.00030 -0.00213 0.02760 D35 0.10908 -0.00001 0.00015 -0.00030 -0.00016 0.10892 D36 -3.09863 -0.00001 0.00035 -0.00053 -0.00018 -3.09880 D37 -3.07649 -0.00001 -0.00000 -0.00019 -0.00019 -3.07669 D38 -0.00101 -0.00001 0.00020 -0.00042 -0.00022 -0.00123 D39 -3.13763 -0.00002 -0.00006 -0.00018 -0.00024 -3.13786 D40 0.00378 0.00001 0.00072 -0.00037 0.00035 0.00413 D41 -3.12636 -0.00000 -0.00173 0.00003 -0.00170 -3.12806 D42 -1.00379 -0.00002 -0.00161 -0.00027 -0.00187 -1.00567 D43 1.03554 -0.00000 -0.00186 0.00010 -0.00176 1.03378 D44 -1.05724 0.00000 -0.00012 0.00001 -0.00011 -1.05735 D45 1.06199 -0.00000 0.00013 -0.00020 -0.00007 1.06192 D46 -3.13914 -0.00000 0.00004 -0.00016 -0.00012 -3.13926 D47 -3.12359 0.00002 0.00001 0.00023 0.00023 -3.12336 D48 -1.00437 0.00001 0.00026 0.00002 0.00028 -1.00409 D49 1.07768 0.00001 0.00017 0.00006 0.00022 1.07791 D50 1.00755 -0.00001 -0.00018 -0.00006 -0.00024 1.00731 D51 3.12678 -0.00001 0.00007 -0.00027 -0.00020 3.12658 D52 -1.07435 -0.00001 -0.00002 -0.00023 -0.00025 -1.07460 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008323 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy=-2.872615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012549 -0.040220 0.000512 2 6 0 -0.000617 -0.019168 1.474022 3 6 0 1.182083 -0.004904 2.159759 4 6 0 2.402957 -0.145729 1.459405 5 6 0 2.458488 -0.295262 0.053250 6 6 0 1.296620 -0.313421 -0.669478 7 1 0 1.290181 -0.464732 -1.742754 8 1 0 3.415035 -0.434456 -0.433573 9 6 0 3.665641 -0.170948 2.298253 10 8 0 3.629662 -0.071720 3.508125 11 8 0 4.749952 -0.309342 1.550670 12 6 0 6.033129 -0.351650 2.255083 13 6 0 7.119147 -0.493179 1.211164 14 1 0 6.993484 -1.414979 0.635234 15 1 0 7.117457 0.358201 0.523927 16 1 0 8.091619 -0.529768 1.712368 17 1 0 6.122913 0.570768 2.834612 18 1 0 6.001641 -1.197027 2.947548 19 1 0 1.206375 0.070984 3.239928 20 1 0 -0.958588 0.046526 1.976758 21 7 0 -1.191157 -0.789743 -0.629320 22 8 0 -2.167397 -0.940094 0.081683 23 8 0 -1.066625 -1.127896 -1.791912 24 1 0 -0.210031 1.017194 -0.280818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473720 0.000000 3 C 2.455892 1.367194 0.000000 4 C 2.802419 2.406948 1.414517 0.000000 5 C 2.459765 2.853423 2.480100 1.415174 0.000000 6 C 1.473894 2.522697 2.848312 2.405046 1.368430 7 H 2.202618 3.494615 3.930996 3.404975 2.149254 8 H 3.452645 3.934217 3.449051 2.165879 1.082291 9 C 4.317614 3.760830 2.492952 1.516138 2.552001 10 O 5.038636 4.161642 2.795209 2.389045 3.654830 11 O 4.991834 4.760041 3.632267 2.354461 2.737384 12 C 6.436417 6.093168 4.864356 3.722050 4.198727 13 C 7.223198 7.140366 6.032162 4.735483 4.806421 14 H 7.143269 7.181178 6.171294 4.833549 4.707299 15 H 7.135294 7.191110 6.167370 4.832760 4.728059 16 H 8.272937 8.111832 6.943869 5.707219 5.877060 17 H 6.763282 6.300544 5.019823 4.030215 4.681239 18 H 6.774397 6.291720 5.026918 4.033649 4.663055 19 H 3.454186 2.140883 1.083103 2.156162 3.443376 20 H 2.203675 1.083866 2.149095 3.406552 3.936129 21 N 1.551573 2.536773 3.745291 4.206564 3.745707 22 O 2.359773 2.735260 4.051173 4.839140 4.670699 23 O 2.358059 3.609983 4.683323 4.855277 4.065013 24 H 1.116607 2.048747 2.989830 3.347905 2.992513 6 7 8 9 10 6 C 0.000000 7 H 1.083908 0.000000 8 H 2.134943 2.495972 0.000000 9 C 3.799998 4.696686 2.755923 0.000000 10 O 4.791020 5.761889 3.964168 1.214468 0.000000 11 O 4.105432 4.779205 2.394760 1.324298 2.267851 12 C 5.566779 6.204115 3.753684 2.374766 2.724909 13 C 6.121352 6.534776 4.053277 3.634873 4.198830 14 H 5.947265 6.251837 3.861227 3.922727 4.623111 15 H 5.979751 6.306521 3.905514 3.917047 4.610313 16 H 7.203611 7.629002 5.146318 4.478983 4.831523 17 H 6.029390 6.736456 4.361664 2.622214 2.661337 18 H 6.000071 6.688277 4.324815 2.632740 2.684558 19 H 3.929295 5.012098 4.316046 2.644480 2.442256 20 H 3.495438 4.376427 5.016933 4.640490 4.838502 21 N 2.533284 2.739051 4.624019 5.704566 6.393301 22 O 3.599497 3.938195 5.628917 6.287218 6.789733 23 O 2.740102 2.448824 4.734050 6.327681 7.159680 24 H 2.047337 2.565929 3.907905 4.804594 5.503187 11 12 13 14 15 11 O 0.000000 12 C 1.464421 0.000000 13 C 2.400447 1.513022 0.000000 14 H 2.663436 2.162605 1.094168 0.000000 15 H 2.665500 2.162535 1.094141 1.780990 0.000000 16 H 3.352830 2.136270 1.094644 1.774745 1.774788 17 H 2.075602 1.093056 2.181754 3.088422 2.524593 18 H 2.075085 1.093234 2.181571 2.525480 3.088319 19 H 3.944006 4.944299 6.276547 6.517910 6.511532 20 H 5.735471 7.008574 8.131865 8.195800 8.211599 21 N 6.346646 7.791149 8.516835 8.305321 8.466452 22 O 7.099683 8.504032 9.365648 9.189868 9.385609 23 O 6.758362 8.208973 8.742323 8.422519 8.634280 24 H 5.451191 6.876159 7.630471 7.658018 7.400943 16 17 18 19 20 16 H 0.000000 17 H 2.519209 0.000000 18 H 2.517719 1.775545 0.000000 19 H 7.078201 4.958469 4.968694 0.000000 20 H 9.072390 7.152510 7.136781 2.506643 0.000000 21 N 9.577109 8.206426 8.043395 4.632503 2.746830 22 O 10.395909 8.865132 8.660969 4.730658 2.454781 23 O 9.824010 8.716631 8.510444 5.650067 3.948901 24 H 8.676593 7.071873 7.342342 3.911159 2.568887 21 22 23 24 21 N 0.000000 22 O 1.217035 0.000000 23 O 1.217159 2.181130 0.000000 24 H 2.085445 2.791714 2.760176 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 2.263808 -0.082922 0.462278 2 6 0 1.776470 1.287192 0.223236 3 6 0 0.432302 1.519267 0.130644 4 6 0 -0.471026 0.430756 0.130060 5 6 0 -0.039980 -0.913369 0.231281 6 6 0 1.297321 -1.187418 0.326806 7 1 0 1.674033 -2.202967 0.366888 8 1 0 -0.767263 -1.713888 0.191513 9 6 0 -1.940232 0.770327 -0.027411 10 8 0 -2.320751 1.917803 -0.143331 11 8 0 -2.699367 -0.314757 -0.018919 12 6 0 -4.141493 -0.109352 -0.169281 13 6 0 -4.801790 -1.469469 -0.111644 14 1 0 -4.443506 -2.115237 -0.918997 15 1 0 -4.609449 -1.959732 0.847414 16 1 0 -5.883455 -1.344743 -0.224300 17 1 0 -4.467311 0.552110 0.637616 18 1 0 -4.304722 0.398101 -1.123749 19 1 0 0.040188 2.522293 0.015325 20 1 0 2.503316 2.090440 0.187839 21 7 0 3.644918 -0.380855 -0.178935 22 8 0 4.329063 0.584505 -0.463895 23 8 0 3.937961 -1.555416 -0.305454 24 1 0 2.516229 -0.087544 1.549970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9212464 0.2910682 0.2573032 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 854.1707804281 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= 6.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000020 -0.000001 -0.000036 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= 12132363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 180. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 2010 1959. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 5.52D-15 for 1425 183. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.301008424 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000046421 0.000021972 0.000056945 2 6 -0.000046696 -0.000001235 -0.000028578 3 6 0.000045913 -0.000008073 0.000017302 4 6 -0.000033301 0.000003493 -0.000019556 5 6 0.000052530 -0.000001757 0.000048122 6 6 -0.000049753 -0.000013006 -0.000034284 7 1 -0.000000548 -0.000014125 0.000012985 8 1 -0.000015621 -0.000020397 -0.000005268 9 6 -0.000006492 0.000011494 -0.000105965 10 8 0.000012625 0.000028456 0.000072374 11 8 -0.000016691 0.000005928 -0.000004892 12 6 0.000016916 -0.000004246 0.000038862 13 6 0.000009330 -0.000008090 -0.000013438 14 1 -0.000004350 -0.000003743 -0.000003318 15 1 -0.000006440 -0.000004477 -0.000014169 16 1 0.000003524 0.000003251 -0.000014292 17 1 0.000004585 0.000013955 -0.000028522 18 1 -0.000000900 0.000015850 -0.000015265 19 1 -0.000004616 0.000008503 -0.000005270 20 1 0.000015172 0.000014674 0.000013994 21 7 0.000032037 0.000017684 0.000048877 22 8 -0.000038711 -0.000010152 0.000037831 23 8 -0.000004992 -0.000033771 -0.000041089 24 1 -0.000009943 -0.000022187 -0.000013386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105965 RMS 0.000027914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076472 RMS 0.000013075 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 1 3 2 4 5 6 7 8 9 DE= -5.38D-07 DEPred=-2.87D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.16D-03 DXMaxT set to 2.80D-01 ITU= 0 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00200 0.00364 0.00608 0.00659 0.00813 Eigenvalues --- 0.01612 0.01759 0.01817 0.01918 0.01988 Eigenvalues --- 0.02205 0.02296 0.02690 0.03004 0.05190 Eigenvalues --- 0.05440 0.05588 0.05653 0.05926 0.06346 Eigenvalues --- 0.06833 0.07461 0.11156 0.13534 0.15750 Eigenvalues --- 0.15886 0.15920 0.15979 0.16004 0.16005 Eigenvalues --- 0.16017 0.17823 0.19009 0.21513 0.21917 Eigenvalues --- 0.21978 0.23393 0.24527 0.24986 0.25052 Eigenvalues --- 0.25089 0.25756 0.28684 0.31078 0.32186 Eigenvalues --- 0.32488 0.33479 0.33967 0.34308 0.34347 Eigenvalues --- 0.34349 0.34432 0.34450 0.34733 0.35313 Eigenvalues --- 0.35352 0.35555 0.35604 0.41009 0.41947 Eigenvalues --- 0.48364 0.52721 0.61231 0.98611 0.99307 Eigenvalues --- 1.03902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.65470433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52985 -0.43491 -0.14571 0.02321 0.00496 RFO-DIIS coefs: 0.02260 Iteration 1 RMS(Cart)= 0.00152360 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78493 -0.00002 -0.00016 0.00006 -0.00011 2.78482 R2 2.78526 -0.00001 -0.00010 0.00006 -0.00004 2.78522 R3 2.93205 -0.00000 0.00023 -0.00018 0.00006 2.93211 R4 2.11008 -0.00001 -0.00007 0.00003 -0.00004 2.11004 R5 2.58362 0.00001 -0.00004 0.00007 0.00003 2.58365 R6 2.04821 -0.00001 -0.00005 0.00002 -0.00003 2.04818 R7 2.67305 -0.00002 -0.00003 -0.00000 -0.00004 2.67301 R8 2.04677 -0.00001 -0.00005 0.00003 -0.00003 2.04674 R9 2.67429 -0.00003 -0.00009 0.00001 -0.00008 2.67421 R10 2.86508 -0.00002 0.00009 -0.00012 -0.00002 2.86506 R11 2.58596 0.00002 -0.00001 0.00007 0.00006 2.58602 R12 2.04523 -0.00001 -0.00004 0.00001 -0.00002 2.04521 R13 2.04829 -0.00001 -0.00004 0.00001 -0.00003 2.04826 R14 2.29501 0.00008 0.00007 0.00002 0.00009 2.29510 R15 2.50256 -0.00001 -0.00007 0.00002 -0.00005 2.50251 R16 2.76735 0.00002 0.00024 -0.00008 0.00017 2.76752 R17 2.85920 0.00001 -0.00012 0.00011 -0.00001 2.85918 R18 2.06558 -0.00000 -0.00003 0.00001 -0.00002 2.06556 R19 2.06591 -0.00001 -0.00007 0.00001 -0.00005 2.06586 R20 2.06768 -0.00000 -0.00001 0.00000 -0.00000 2.06767 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06858 0.00000 0.00003 -0.00003 0.00001 2.06859 R23 2.29986 0.00004 -0.00004 0.00006 0.00002 2.29988 R24 2.30010 0.00006 -0.00002 0.00007 0.00005 2.30015 A1 2.05436 0.00002 0.00013 -0.00003 0.00011 2.05447 A2 1.98870 -0.00001 -0.00007 0.00004 -0.00003 1.98866 A3 1.80967 0.00001 0.00024 -0.00004 0.00020 1.80987 A4 1.98429 -0.00001 -0.00026 0.00012 -0.00014 1.98416 A5 1.80767 -0.00000 0.00018 -0.00014 0.00005 1.80772 A6 1.77271 -0.00000 -0.00019 0.00002 -0.00018 1.77253 A7 2.08738 -0.00001 -0.00010 0.00002 -0.00009 2.08729 A8 2.06296 0.00002 0.00016 -0.00001 0.00015 2.06311 A9 2.13093 -0.00001 -0.00006 -0.00000 -0.00006 2.13087 A10 2.09123 -0.00000 -0.00003 0.00001 -0.00002 2.09121 A11 2.11804 -0.00001 -0.00004 -0.00000 -0.00004 2.11800 A12 2.07304 0.00001 0.00009 -0.00001 0.00008 2.07312 A13 2.13690 0.00002 0.00010 0.00000 0.00010 2.13700 A14 2.03368 -0.00000 -0.00002 0.00001 -0.00001 2.03367 A15 2.11217 -0.00002 -0.00007 -0.00000 -0.00007 2.11210 A16 2.08617 -0.00001 -0.00008 0.00001 -0.00007 2.08610 A17 2.08887 0.00002 0.00011 0.00000 0.00011 2.08898 A18 2.10730 -0.00000 -0.00002 -0.00001 -0.00004 2.10727 A19 2.09112 -0.00001 -0.00007 0.00001 -0.00007 2.09106 A20 2.06101 0.00001 0.00008 -0.00002 0.00007 2.06107 A21 2.12923 -0.00000 -0.00002 0.00001 -0.00000 2.12923 A22 2.12369 0.00001 0.00014 -0.00012 0.00003 2.12372 A23 1.95122 0.00000 -0.00002 0.00003 0.00002 1.95123 A24 2.20828 -0.00001 -0.00015 0.00009 -0.00005 2.20823 A25 2.03636 0.00000 -0.00004 0.00002 -0.00002 2.03634 A26 1.87524 -0.00001 -0.00016 0.00002 -0.00014 1.87511 A27 1.87824 0.00000 -0.00018 0.00007 -0.00011 1.87813 A28 1.87736 0.00000 -0.00004 0.00001 -0.00003 1.87733 A29 1.96686 -0.00000 -0.00001 -0.00001 -0.00002 1.96684 A30 1.96640 0.00000 0.00014 -0.00004 0.00010 1.96650 A31 1.89558 0.00001 0.00022 -0.00004 0.00018 1.89576 A32 1.93857 -0.00000 -0.00001 0.00000 -0.00000 1.93856 A33 1.93850 -0.00001 -0.00004 -0.00004 -0.00008 1.93841 A34 1.90169 0.00001 0.00002 0.00005 0.00007 1.90176 A35 1.90155 0.00000 0.00002 -0.00002 -0.00000 1.90155 A36 1.89112 0.00000 0.00002 0.00001 0.00003 1.89115 A37 1.89122 0.00000 -0.00001 0.00000 -0.00001 1.89122 A38 2.03178 0.00000 0.00018 -0.00013 0.00005 2.03183 A39 2.02925 0.00000 0.00005 -0.00006 -0.00001 2.02924 A40 2.22152 -0.00001 -0.00023 0.00020 -0.00004 2.22149 D1 0.20717 0.00001 0.00029 -0.00012 0.00017 0.20734 D2 -2.99947 0.00000 0.00017 -0.00009 0.00008 -2.99939 D3 2.59597 -0.00000 -0.00005 0.00009 0.00004 2.59600 D4 -0.61067 -0.00000 -0.00017 0.00012 -0.00006 -0.61073 D5 -1.77590 -0.00001 -0.00018 0.00010 -0.00008 -1.77598 D6 1.30065 -0.00001 -0.00030 0.00013 -0.00017 1.30048 D7 -0.20670 -0.00001 -0.00038 0.00015 -0.00023 -0.20693 D8 2.99846 -0.00001 -0.00014 -0.00002 -0.00017 2.99830 D9 -2.59732 -0.00000 -0.00011 -0.00003 -0.00014 -2.59746 D10 0.60785 -0.00000 0.00012 -0.00020 -0.00007 0.60777 D11 1.77747 0.00001 0.00012 -0.00002 0.00010 1.77758 D12 -1.30055 0.00001 0.00036 -0.00019 0.00017 -1.30038 D13 0.34590 -0.00000 -0.00060 0.00028 -0.00031 0.34558 D14 -2.83081 -0.00000 -0.00083 0.00043 -0.00039 -2.83120 D15 2.76534 0.00001 -0.00076 0.00042 -0.00034 2.76500 D16 -0.41137 0.00000 -0.00098 0.00057 -0.00041 -0.41178 D17 -1.58798 -0.00000 -0.00075 0.00031 -0.00044 -1.58842 D18 1.51850 -0.00000 -0.00097 0.00046 -0.00051 1.51799 D19 -0.11053 0.00000 0.00017 0.00004 0.00021 -0.11031 D20 3.07633 -0.00000 -0.00022 0.00015 -0.00007 3.07626 D21 3.09873 0.00000 0.00029 0.00001 0.00030 3.09904 D22 0.00241 0.00000 -0.00010 0.00012 0.00002 0.00243 D23 0.00721 -0.00001 -0.00056 0.00001 -0.00055 0.00666 D24 -3.10336 -0.00001 -0.00065 -0.00026 -0.00090 -3.10426 D25 3.10470 -0.00001 -0.00018 -0.00010 -0.00028 3.10442 D26 -0.00587 -0.00001 -0.00027 -0.00036 -0.00063 -0.00650 D27 -0.00625 0.00001 0.00048 0.00002 0.00049 -0.00576 D28 -3.10429 0.00001 0.00040 0.00003 0.00043 -3.10386 D29 3.10295 0.00001 0.00057 0.00030 0.00086 3.10381 D30 0.00491 0.00001 0.00049 0.00032 0.00080 0.00571 D31 -0.00333 -0.00000 -0.00163 -0.00029 -0.00191 -0.00524 D32 3.13864 -0.00000 -0.00139 -0.00032 -0.00171 3.13693 D33 -3.11437 -0.00001 -0.00171 -0.00055 -0.00226 -3.11663 D34 0.02760 -0.00001 -0.00147 -0.00058 -0.00206 0.02554 D35 0.10892 -0.00000 -0.00001 -0.00009 -0.00010 0.10882 D36 -3.09880 -0.00000 -0.00025 0.00008 -0.00017 -3.09897 D37 -3.07669 -0.00000 0.00007 -0.00011 -0.00004 -3.07673 D38 -0.00123 -0.00000 -0.00017 0.00006 -0.00011 -0.00134 D39 -3.13786 -0.00000 -0.00020 0.00012 -0.00008 -3.13795 D40 0.00413 -0.00000 0.00005 0.00008 0.00013 0.00426 D41 -3.12806 -0.00000 -0.00093 0.00010 -0.00083 -3.12889 D42 -1.00567 -0.00001 -0.00114 0.00014 -0.00100 -1.00666 D43 1.03378 0.00000 -0.00099 0.00013 -0.00085 1.03292 D44 -1.05735 0.00000 -0.00011 0.00001 -0.00009 -1.05744 D45 1.06192 -0.00000 -0.00012 -0.00004 -0.00016 1.06176 D46 -3.13926 -0.00000 -0.00014 -0.00003 -0.00017 -3.13944 D47 -3.12336 0.00001 0.00022 -0.00008 0.00014 -3.12322 D48 -1.00409 0.00000 0.00021 -0.00013 0.00008 -1.00401 D49 1.07791 0.00000 0.00018 -0.00012 0.00007 1.07797 D50 1.00731 -0.00000 -0.00018 0.00001 -0.00016 1.00715 D51 3.12658 -0.00001 -0.00019 -0.00004 -0.00023 3.12636 D52 -1.07460 -0.00001 -0.00022 -0.00003 -0.00024 -1.07485 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005351 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-8.153353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012593 -0.040179 0.000797 2 6 0 -0.000713 -0.020418 1.474268 3 6 0 1.181993 -0.006297 2.160025 4 6 0 2.402903 -0.145781 1.459507 5 6 0 2.458579 -0.294456 0.053311 6 6 0 1.296692 -0.312503 -0.669450 7 1 0 1.290315 -0.463016 -1.742822 8 1 0 3.415140 -0.433038 -0.433628 9 6 0 3.665681 -0.170046 2.298219 10 8 0 3.629904 -0.069220 3.508014 11 8 0 4.749890 -0.309301 1.550693 12 6 0 6.033215 -0.350697 2.255072 13 6 0 7.118909 -0.494639 1.211153 14 1 0 6.992814 -1.417552 0.637107 15 1 0 7.117177 0.355369 0.522220 16 1 0 8.091547 -0.530442 1.712099 17 1 0 6.123366 0.572919 2.832614 18 1 0 6.001470 -1.194684 2.949172 19 1 0 1.206208 0.068723 3.240241 20 1 0 -0.958661 0.044555 1.977108 21 7 0 -1.190835 -0.789598 -0.629763 22 8 0 -2.166974 -0.941228 0.081121 23 8 0 -1.066262 -1.126341 -1.792787 24 1 0 -0.210434 1.017302 -0.279845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473664 0.000000 3 C 2.455791 1.367208 0.000000 4 C 2.802243 2.406928 1.414497 0.000000 5 C 2.459727 2.853477 2.480111 1.415129 0.000000 6 C 1.473873 2.522716 2.848306 2.404986 1.368462 7 H 2.202628 3.494612 3.930972 3.404909 2.149267 8 H 3.452591 3.934257 3.449071 2.165896 1.082278 9 C 4.317414 3.760815 2.492913 1.516125 2.551898 10 O 5.038488 4.161717 2.795229 2.389095 3.654820 11 O 4.991651 4.759992 3.632215 2.354443 2.737239 12 C 6.436309 6.093196 4.864360 3.722107 4.198683 13 C 7.222964 7.140247 6.032064 4.735408 4.806178 14 H 7.143216 7.180685 6.170621 4.833325 4.707595 15 H 7.134665 7.191103 6.167626 4.832602 4.727016 16 H 8.272751 8.111804 6.943868 5.707227 5.876870 17 H 6.762886 6.300913 5.020462 4.030360 4.680548 18 H 6.774396 6.291299 5.026169 4.033483 4.663529 19 H 3.454066 2.140856 1.083089 2.156178 3.443378 20 H 2.203706 1.083852 2.149057 3.406501 3.936172 21 N 1.551604 2.536725 3.745236 4.206483 3.745661 22 O 2.359842 2.735221 4.051114 4.839056 4.670635 23 O 2.358096 3.610001 4.683361 4.855308 4.065048 24 H 1.116587 2.048843 2.989912 3.347781 2.992546 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 2.134938 2.495950 0.000000 9 C 3.799929 4.696617 2.755889 0.000000 10 O 4.791061 5.761947 3.964219 1.214516 0.000000 11 O 4.105316 4.779072 2.394661 1.324272 2.267843 12 C 5.566771 6.204101 3.753693 2.374808 2.724885 13 C 6.121115 6.534483 4.053024 3.634811 4.198774 14 H 5.947607 6.252495 3.862058 3.922420 4.622691 15 H 5.978643 6.304957 3.903884 3.917022 4.610457 16 H 7.203425 7.628747 5.146107 4.479030 4.831593 17 H 6.028698 6.735441 4.360594 2.622554 2.661928 18 H 6.000634 6.689180 4.325800 2.632401 2.683896 19 H 3.929275 5.012059 4.316070 2.644508 2.442342 20 H 3.495480 4.376460 5.016960 4.640442 4.838548 21 N 2.533177 2.738916 4.623917 5.704618 6.393721 22 O 3.599394 3.938059 5.628785 6.287298 6.790272 23 O 2.740031 2.448663 4.734020 6.327884 7.160306 24 H 2.047340 2.565909 3.907931 4.804215 5.502418 11 12 13 14 15 11 O 0.000000 12 C 1.464510 0.000000 13 C 2.400393 1.513016 0.000000 14 H 2.663376 2.162596 1.094165 0.000000 15 H 2.665256 2.162470 1.094142 1.780987 0.000000 16 H 3.352854 2.136319 1.094648 1.774764 1.774788 17 H 2.075590 1.093046 2.181725 3.088393 2.524462 18 H 2.075115 1.093205 2.181614 2.525486 3.088294 19 H 3.944003 4.944337 6.276512 6.516911 6.512247 20 H 5.735381 7.008554 8.131700 8.195079 8.211727 21 N 6.346438 7.791136 8.516326 8.304902 8.465286 22 O 7.099435 8.503993 9.365044 9.189001 9.384626 23 O 6.758256 8.209102 8.741837 8.422463 8.632693 24 H 5.451198 6.876073 7.630748 7.658727 7.401037 16 17 18 19 20 16 H 0.000000 17 H 2.519265 0.000000 18 H 2.517933 1.775631 0.000000 19 H 7.078285 4.959720 4.967440 0.000000 20 H 9.072327 7.153053 7.136109 2.506541 0.000000 21 N 9.576748 8.206220 8.043763 4.632436 2.746907 22 O 10.395485 8.865275 8.661030 4.730581 2.454904 23 O 9.823685 8.716225 8.511385 5.650103 3.949011 24 H 8.676765 7.071203 7.342152 3.911225 2.569031 21 22 23 24 21 N 0.000000 22 O 1.217045 0.000000 23 O 1.217185 2.181139 0.000000 24 H 2.085310 2.791807 2.759826 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 2.263719 -0.082436 0.462115 2 6 0 1.776485 1.287442 0.221862 3 6 0 0.432296 1.519409 0.129108 4 6 0 -0.470991 0.430889 0.129804 5 6 0 -0.040005 -0.913147 0.231824 6 6 0 1.297339 -1.187100 0.327481 7 1 0 1.674064 -2.202597 0.368326 8 1 0 -0.767228 -1.713732 0.192626 9 6 0 -1.940309 0.770356 -0.026718 10 8 0 -2.321160 1.917937 -0.141003 11 8 0 -2.699239 -0.314846 -0.019152 12 6 0 -4.141553 -0.109476 -0.168628 13 6 0 -4.801319 -1.469946 -0.113449 14 1 0 -4.443144 -2.113948 -0.922257 15 1 0 -4.608278 -1.962025 0.844539 16 1 0 -5.883099 -1.345462 -0.225301 17 1 0 -4.467170 0.550163 0.639826 18 1 0 -4.305180 0.399843 -1.121999 19 1 0 0.040203 2.522332 0.012965 20 1 0 2.503247 2.090717 0.185790 21 7 0 3.644845 -0.380981 -0.178849 22 8 0 4.328928 0.584086 -0.464984 23 8 0 3.938022 -1.555687 -0.303952 24 1 0 2.516301 -0.086289 1.549752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9210780 0.2910809 0.2573067 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 854.1751437826 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= 6.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 -0.000002 -0.000015 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= 12120300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1987. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1964 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1987. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1776 1021. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.301008626 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 -0.000004662 -0.000002704 0.000004389 2 6 -0.000001532 0.000002450 0.000003175 3 6 0.000008206 0.000004069 0.000002277 4 6 0.000005971 0.000003554 0.000012771 5 6 0.000002351 -0.000005095 0.000003607 6 6 -0.000005688 -0.000009592 0.000002457 7 1 -0.000006372 -0.000017646 0.000003871 8 1 -0.000004588 -0.000012501 -0.000001985 9 6 -0.000001511 0.000020298 -0.000027277 10 8 0.000003023 0.000016529 0.000007889 11 8 0.000014783 -0.000004730 0.000005360 12 6 -0.000018393 0.000009340 -0.000010773 13 6 0.000014821 -0.000004728 -0.000012587 14 1 -0.000002742 -0.000005283 -0.000002670 15 1 -0.000002553 -0.000005918 -0.000015917 16 1 -0.000000467 0.000001855 -0.000013215 17 1 0.000007326 0.000009723 -0.000013537 18 1 0.000005153 0.000010385 -0.000000680 19 1 0.000004727 0.000014758 0.000003235 20 1 0.000002292 0.000010692 0.000007727 21 7 0.000004028 0.000002957 0.000017998 22 8 -0.000018145 -0.000005413 0.000033526 23 8 -0.000003051 -0.000026106 -0.000005711 24 1 -0.000002978 -0.000006896 -0.000003930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033526 RMS 0.000010437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023281 RMS 0.000004182 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 1 3 2 4 5 6 7 8 9 10 DE= -2.02D-07 DEPred=-8.15D-08 R= 2.48D+00 Trust test= 2.48D+00 RLast= 4.88D-03 DXMaxT set to 2.80D-01 ITU= 0 0 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00208 0.00299 0.00607 0.00669 0.00803 Eigenvalues --- 0.01615 0.01740 0.01796 0.01925 0.02002 Eigenvalues --- 0.02204 0.02326 0.02695 0.02988 0.05345 Eigenvalues --- 0.05490 0.05592 0.05634 0.05925 0.06209 Eigenvalues --- 0.06799 0.07421 0.11103 0.13529 0.15496 Eigenvalues --- 0.15901 0.15916 0.15979 0.16004 0.16009 Eigenvalues --- 0.16017 0.17765 0.19143 0.21700 0.21909 Eigenvalues --- 0.21986 0.23382 0.24576 0.24985 0.25103 Eigenvalues --- 0.25175 0.26135 0.28842 0.31177 0.32199 Eigenvalues --- 0.33141 0.33751 0.34118 0.34338 0.34346 Eigenvalues --- 0.34357 0.34434 0.34486 0.34699 0.35314 Eigenvalues --- 0.35365 0.35552 0.36141 0.41295 0.41990 Eigenvalues --- 0.48364 0.52741 0.61464 0.96598 0.99338 Eigenvalues --- 1.02294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.87774582D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.41519 -0.38167 -0.09290 0.07019 -0.01081 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061646 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78482 0.00000 -0.00004 0.00003 -0.00001 2.78481 R2 2.78522 0.00000 -0.00002 0.00002 0.00000 2.78522 R3 2.93211 0.00000 0.00008 -0.00005 0.00002 2.93213 R4 2.11004 0.00000 -0.00003 0.00003 -0.00000 2.11004 R5 2.58365 0.00001 0.00001 0.00000 0.00001 2.58366 R6 2.04818 0.00000 -0.00001 0.00001 -0.00000 2.04818 R7 2.67301 -0.00000 -0.00002 0.00001 -0.00001 2.67301 R8 2.04674 0.00000 -0.00001 0.00001 0.00000 2.04674 R9 2.67421 0.00000 -0.00004 0.00003 -0.00000 2.67420 R10 2.86506 -0.00001 -0.00004 0.00002 -0.00002 2.86504 R11 2.58602 0.00001 0.00002 -0.00001 0.00002 2.58604 R12 2.04521 0.00000 -0.00001 0.00001 -0.00000 2.04520 R13 2.04826 0.00000 -0.00001 0.00001 -0.00000 2.04826 R14 2.29510 0.00001 0.00005 -0.00002 0.00002 2.29513 R15 2.50251 0.00000 -0.00002 0.00001 -0.00000 2.50251 R16 2.76752 -0.00001 0.00003 -0.00004 -0.00001 2.76752 R17 2.85918 0.00001 0.00001 0.00002 0.00003 2.85922 R18 2.06556 0.00000 -0.00001 0.00000 -0.00000 2.06555 R19 2.06586 0.00000 -0.00002 0.00002 -0.00000 2.06586 R20 2.06767 -0.00000 -0.00000 -0.00000 -0.00000 2.06767 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06859 -0.00000 0.00000 -0.00001 -0.00001 2.06858 R23 2.29988 0.00002 0.00001 0.00001 0.00002 2.29990 R24 2.30015 0.00002 0.00002 0.00000 0.00003 2.30017 A1 2.05447 -0.00000 0.00006 -0.00007 -0.00001 2.05446 A2 1.98866 -0.00000 -0.00006 0.00003 -0.00003 1.98863 A3 1.80987 0.00000 0.00013 -0.00006 0.00007 1.80994 A4 1.98416 0.00001 -0.00006 0.00006 -0.00000 1.98415 A5 1.80772 -0.00000 0.00006 -0.00004 0.00002 1.80773 A6 1.77253 -0.00000 -0.00011 0.00009 -0.00002 1.77251 A7 2.08729 0.00000 -0.00003 0.00004 0.00000 2.08730 A8 2.06311 -0.00000 0.00006 -0.00005 0.00001 2.06312 A9 2.13087 -0.00000 -0.00003 0.00001 -0.00002 2.13085 A10 2.09121 0.00000 -0.00001 0.00002 0.00000 2.09122 A11 2.11800 -0.00000 -0.00002 0.00001 -0.00001 2.11798 A12 2.07312 0.00000 0.00004 -0.00003 0.00001 2.07313 A13 2.13700 -0.00000 0.00005 -0.00005 -0.00000 2.13700 A14 2.03367 0.00000 -0.00000 0.00000 0.00000 2.03367 A15 2.11210 0.00000 -0.00005 0.00005 0.00000 2.11210 A16 2.08610 0.00000 -0.00003 0.00003 -0.00000 2.08610 A17 2.08898 0.00000 0.00005 -0.00003 0.00002 2.08901 A18 2.10727 -0.00000 -0.00002 -0.00000 -0.00002 2.10725 A19 2.09106 0.00000 -0.00003 0.00003 0.00000 2.09106 A20 2.06107 0.00000 0.00004 -0.00004 0.00001 2.06108 A21 2.12923 -0.00000 -0.00001 0.00000 -0.00001 2.12922 A22 2.12372 -0.00001 0.00002 -0.00004 -0.00003 2.12370 A23 1.95123 0.00001 -0.00001 0.00005 0.00005 1.95128 A24 2.20823 -0.00000 -0.00001 -0.00001 -0.00002 2.20821 A25 2.03634 0.00000 -0.00000 0.00002 0.00002 2.03636 A26 1.87511 0.00000 -0.00006 0.00005 -0.00001 1.87510 A27 1.87813 0.00000 -0.00002 0.00001 -0.00000 1.87813 A28 1.87733 0.00000 -0.00002 0.00002 0.00001 1.87733 A29 1.96684 -0.00000 -0.00001 -0.00001 -0.00002 1.96682 A30 1.96650 -0.00000 0.00003 -0.00002 0.00001 1.96651 A31 1.89576 0.00000 0.00007 -0.00006 0.00001 1.89578 A32 1.93856 -0.00000 -0.00000 -0.00001 -0.00001 1.93856 A33 1.93841 -0.00000 -0.00004 0.00002 -0.00003 1.93839 A34 1.90176 0.00000 0.00003 -0.00001 0.00002 1.90178 A35 1.90155 0.00000 -0.00001 0.00000 -0.00000 1.90154 A36 1.89115 0.00000 0.00002 -0.00000 0.00001 1.89117 A37 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A38 2.03183 -0.00001 -0.00000 -0.00001 -0.00001 2.03182 A39 2.02924 0.00000 0.00000 0.00001 0.00001 2.02925 A40 2.22149 0.00000 -0.00000 0.00000 -0.00000 2.22148 D1 0.20734 -0.00000 0.00001 0.00002 0.00003 0.20737 D2 -2.99939 -0.00000 -0.00001 0.00003 0.00002 -2.99938 D3 2.59600 0.00000 -0.00010 0.00007 -0.00003 2.59597 D4 -0.61073 0.00000 -0.00012 0.00008 -0.00004 -0.61077 D5 -1.77598 0.00000 -0.00018 0.00014 -0.00003 -1.77601 D6 1.30048 -0.00000 -0.00020 0.00015 -0.00004 1.30044 D7 -0.20693 -0.00000 -0.00002 -0.00004 -0.00006 -0.20699 D8 2.99830 -0.00000 -0.00005 0.00002 -0.00003 2.99827 D9 -2.59746 0.00000 0.00008 -0.00007 0.00002 -2.59744 D10 0.60777 0.00000 0.00006 -0.00001 0.00005 0.60782 D11 1.77758 0.00000 0.00020 -0.00017 0.00003 1.77761 D12 -1.30038 0.00000 0.00017 -0.00011 0.00006 -1.30032 D13 0.34558 0.00000 0.00005 0.00019 0.00024 0.34582 D14 -2.83120 0.00000 0.00003 0.00025 0.00027 -2.83093 D15 2.76500 -0.00000 0.00000 0.00018 0.00018 2.76519 D16 -0.41178 0.00000 -0.00002 0.00024 0.00021 -0.41156 D17 -1.58842 -0.00000 -0.00001 0.00020 0.00019 -1.58823 D18 1.51799 0.00000 -0.00004 0.00026 0.00022 1.51821 D19 -0.11031 0.00000 0.00015 -0.00007 0.00007 -0.11024 D20 3.07626 0.00000 0.00005 -0.00004 0.00001 3.07627 D21 3.09904 0.00000 0.00016 -0.00008 0.00008 3.09912 D22 0.00243 0.00000 0.00007 -0.00005 0.00002 0.00245 D23 0.00666 -0.00000 -0.00029 0.00013 -0.00016 0.00650 D24 -3.10426 -0.00000 -0.00027 0.00008 -0.00020 -3.10446 D25 3.10442 -0.00000 -0.00020 0.00010 -0.00010 3.10433 D26 -0.00650 -0.00000 -0.00018 0.00004 -0.00014 -0.00664 D27 -0.00576 0.00000 0.00028 -0.00015 0.00013 -0.00563 D28 -3.10386 0.00000 0.00025 -0.00013 0.00012 -3.10374 D29 3.10381 0.00000 0.00026 -0.00009 0.00017 3.10398 D30 0.00571 0.00000 0.00023 -0.00007 0.00016 0.00587 D31 -0.00524 -0.00000 -0.00075 -0.00016 -0.00091 -0.00615 D32 3.13693 -0.00001 -0.00076 -0.00021 -0.00097 3.13597 D33 -3.11663 0.00000 -0.00074 -0.00022 -0.00095 -3.11759 D34 0.02554 -0.00001 -0.00075 -0.00026 -0.00101 0.02453 D35 0.10882 0.00000 -0.00012 0.00010 -0.00002 0.10880 D36 -3.09897 0.00000 -0.00009 0.00004 -0.00005 -3.09902 D37 -3.07673 -0.00000 -0.00009 0.00008 -0.00000 -3.07673 D38 -0.00134 0.00000 -0.00006 0.00002 -0.00004 -0.00137 D39 -3.13795 0.00000 -0.00001 0.00005 0.00005 -3.13790 D40 0.00426 -0.00000 -0.00002 0.00000 -0.00001 0.00425 D41 -3.12889 0.00000 -0.00025 0.00015 -0.00010 -3.12899 D42 -1.00666 -0.00000 -0.00030 0.00018 -0.00012 -1.00679 D43 1.03292 0.00000 -0.00023 0.00013 -0.00010 1.03282 D44 -1.05744 0.00000 -0.00002 -0.00003 -0.00004 -1.05748 D45 1.06176 -0.00000 -0.00006 -0.00002 -0.00007 1.06169 D46 -3.13944 -0.00000 -0.00006 -0.00001 -0.00007 -3.13951 D47 -3.12322 -0.00000 0.00005 -0.00007 -0.00003 -3.12324 D48 -1.00401 -0.00000 0.00001 -0.00006 -0.00006 -1.00407 D49 1.07797 -0.00000 0.00001 -0.00006 -0.00005 1.07792 D50 1.00715 0.00000 -0.00006 0.00002 -0.00004 1.00711 D51 3.12636 -0.00000 -0.00010 0.00003 -0.00007 3.12629 D52 -1.07485 0.00000 -0.00010 0.00004 -0.00006 -1.07491 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-9.331489D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012526 -0.040179 0.000875 2 6 0 -0.000751 -0.020924 1.474348 3 6 0 1.181972 -0.006711 2.160088 4 6 0 2.402910 -0.145530 1.459495 5 6 0 2.458592 -0.293805 0.053259 6 6 0 1.296683 -0.311960 -0.669482 7 1 0 1.290331 -0.462136 -1.742902 8 1 0 3.415167 -0.431993 -0.433763 9 6 0 3.665721 -0.169473 2.298146 10 8 0 3.629985 -0.068002 3.507900 11 8 0 4.749905 -0.309290 1.550692 12 6 0 6.033235 -0.350497 2.255067 13 6 0 7.118880 -0.495305 1.211193 14 1 0 6.992605 -1.418573 0.637761 15 1 0 7.117223 0.354252 0.521699 16 1 0 8.091540 -0.530915 1.712104 17 1 0 6.123590 0.573473 2.832009 18 1 0 6.001344 -1.194038 2.949700 19 1 0 1.206173 0.067938 3.240331 20 1 0 -0.958696 0.043625 1.977247 21 7 0 -1.190716 -0.789770 -0.629867 22 8 0 -2.166874 -0.941692 0.080949 23 8 0 -1.065997 -1.126370 -1.792931 24 1 0 -0.210827 1.017311 -0.279473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473659 0.000000 3 C 2.455794 1.367214 0.000000 4 C 2.802250 2.406934 1.414494 0.000000 5 C 2.459738 2.853477 2.480104 1.415128 0.000000 6 C 1.473874 2.522706 2.848299 2.404991 1.368472 7 H 2.202633 3.494604 3.930965 3.404910 2.149270 8 H 3.452592 3.934255 3.449071 2.165906 1.082276 9 C 4.317407 3.760814 2.492902 1.516114 2.551889 10 O 5.038453 4.161706 2.795196 2.389077 3.654818 11 O 4.991705 4.760012 3.632226 2.354468 2.737273 12 C 6.436352 6.093204 4.864357 3.722124 4.198720 13 C 7.223039 7.140269 6.032082 4.735438 4.806215 14 H 7.143326 7.180552 6.170437 4.833341 4.707868 15 H 7.134673 7.191234 6.167805 4.832596 4.726759 16 H 8.272823 8.111831 6.943891 5.707263 5.876912 17 H 6.762913 6.301119 5.020725 4.030412 4.680366 18 H 6.774430 6.291105 5.025891 4.033461 4.663784 19 H 3.454064 2.140854 1.083089 2.156183 3.443376 20 H 2.203710 1.083850 2.149051 3.406500 3.936172 21 N 1.551616 2.536704 3.745221 4.206498 3.745677 22 O 2.359856 2.735226 4.051145 4.839131 4.670702 23 O 2.358127 3.609968 4.683306 4.855269 4.065010 24 H 1.116587 2.048891 2.989978 3.347810 2.992580 6 7 8 9 10 6 C 0.000000 7 H 1.083892 0.000000 8 H 2.134934 2.495933 0.000000 9 C 3.799929 4.696615 2.755906 0.000000 10 O 4.791068 5.761965 3.964258 1.214528 0.000000 11 O 4.105353 4.779098 2.394712 1.324270 2.267841 12 C 5.566812 6.204141 3.753762 2.374816 2.724886 13 C 6.121155 6.534506 4.053071 3.634824 4.198790 14 H 5.947857 6.252860 3.862586 3.922409 4.622657 15 H 5.978414 6.304568 3.903372 3.917003 4.610479 16 H 7.203470 7.628778 5.146164 4.479058 4.831630 17 H 6.028553 6.735182 4.360250 2.622613 2.662026 18 H 6.000864 6.689532 4.326297 2.632374 2.683819 19 H 3.929269 5.012052 4.316080 2.644513 2.442322 20 H 3.495476 4.376462 5.016957 4.640433 4.838528 21 N 2.533185 2.738938 4.623918 5.704648 6.393843 22 O 3.599436 3.938105 5.628845 6.287404 6.790501 23 O 2.740011 2.448671 4.733954 6.327852 7.160391 24 H 2.047353 2.565904 3.907956 4.804186 5.502176 11 12 13 14 15 11 O 0.000000 12 C 1.464506 0.000000 13 C 2.400397 1.513033 0.000000 14 H 2.663392 2.162604 1.094164 0.000000 15 H 2.665203 2.162467 1.094144 1.780985 0.000000 16 H 3.352864 2.136347 1.094645 1.774770 1.774790 17 H 2.075585 1.093044 2.181726 3.088391 2.524459 18 H 2.075115 1.093203 2.181633 2.525486 3.088297 19 H 3.944010 4.944326 6.276524 6.516585 6.512560 20 H 5.735383 7.008539 8.131699 8.194842 8.211916 21 N 6.346391 7.791103 8.516197 8.304759 8.465031 22 O 7.099430 8.504004 9.364932 9.188771 9.384465 23 O 6.758117 8.208981 8.741580 8.422275 8.632198 24 H 5.451444 6.876272 7.631167 7.659262 7.401476 16 17 18 19 20 16 H 0.000000 17 H 2.519263 0.000000 18 H 2.517995 1.775638 0.000000 19 H 7.078304 4.960169 4.966962 0.000000 20 H 9.072330 7.153330 7.135799 2.506518 0.000000 21 N 9.576645 8.206223 8.043784 4.632405 2.746894 22 O 10.395406 8.865429 8.661016 4.730591 2.454891 23 O 9.823458 8.716059 8.511429 5.650031 3.949005 24 H 8.677136 7.071291 7.342254 3.911294 2.569077 21 22 23 24 21 N 0.000000 22 O 1.217055 0.000000 23 O 1.217198 2.181161 0.000000 24 H 2.085305 2.791722 2.759934 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 2.263767 -0.082230 0.462108 2 6 0 1.776509 1.287526 0.221235 3 6 0 0.432305 1.519452 0.128511 4 6 0 -0.470993 0.430947 0.129928 5 6 0 -0.039996 -0.913045 0.232468 6 6 0 1.297370 -1.186955 0.328081 7 1 0 1.674091 -2.202435 0.369356 8 1 0 -0.767205 -1.713660 0.193710 9 6 0 -1.940340 0.770359 -0.026341 10 8 0 -2.321266 1.917981 -0.140085 11 8 0 -2.699222 -0.314878 -0.019283 12 6 0 -4.141547 -0.109522 -0.168637 13 6 0 -4.801215 -1.470091 -0.114235 14 1 0 -4.443019 -2.113579 -0.923441 15 1 0 -4.608054 -1.962712 0.843452 16 1 0 -5.883011 -1.345645 -0.225936 17 1 0 -4.467210 0.549607 0.640212 18 1 0 -4.305217 0.400339 -1.121709 19 1 0 0.040217 2.522324 0.011908 20 1 0 2.503255 2.090793 0.184697 21 7 0 3.644816 -0.381057 -0.178921 22 8 0 4.328944 0.583895 -0.465385 23 8 0 3.937890 -1.555830 -0.303775 24 1 0 2.516519 -0.085610 1.549707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209465 0.2910830 0.2573078 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 854.1732634713 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= 6.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000001 -0.000002 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= 12120300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1349 630. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1313 805. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.301008599 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000008623 -0.000006762 -0.000002733 2 6 0.000006678 0.000005540 0.000009346 3 6 -0.000000422 0.000008972 0.000000835 4 6 0.000008516 -0.000000441 0.000007048 5 6 -0.000008053 -0.000004552 -0.000003998 6 6 0.000001874 -0.000009011 0.000008307 7 1 -0.000006628 -0.000018958 0.000004056 8 1 -0.000002187 -0.000010648 -0.000000779 9 6 0.000003295 0.000012088 -0.000002498 10 8 0.000004031 0.000017630 -0.000005628 11 8 0.000009266 -0.000002136 -0.000001209 12 6 -0.000011226 0.000010101 -0.000016196 13 6 0.000004140 -0.000002623 -0.000010493 14 1 -0.000001819 -0.000005752 -0.000002682 15 1 -0.000001205 -0.000006640 -0.000015582 16 1 0.000000240 0.000001319 -0.000011306 17 1 0.000006678 0.000009814 -0.000011853 18 1 0.000005547 0.000010204 0.000000156 19 1 0.000006045 0.000017054 0.000002284 20 1 0.000001034 0.000008930 0.000006643 21 7 -0.000004183 -0.000008000 0.000010684 22 8 -0.000004538 -0.000001581 0.000021647 23 8 -0.000006427 -0.000018331 0.000014911 24 1 -0.000002033 -0.000006218 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021647 RMS 0.000008492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010852 RMS 0.000001819 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 1 3 2 4 5 6 7 8 9 10 11 DE= 2.74D-08 DEPred=-9.33D-09 R=-2.93D+00 Trust test=-2.93D+00 RLast= 2.07D-03 DXMaxT set to 1.40D-01 ITU= -1 0 0 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00187 0.00239 0.00606 0.00646 0.00817 Eigenvalues --- 0.01615 0.01751 0.01827 0.01961 0.02061 Eigenvalues --- 0.02202 0.02405 0.02700 0.03004 0.05222 Eigenvalues --- 0.05461 0.05602 0.05654 0.05924 0.06270 Eigenvalues --- 0.06855 0.07472 0.11077 0.13532 0.15516 Eigenvalues --- 0.15900 0.15973 0.15984 0.16003 0.16011 Eigenvalues --- 0.16071 0.17738 0.18857 0.21847 0.21944 Eigenvalues --- 0.21991 0.23662 0.24336 0.25016 0.25087 Eigenvalues --- 0.25149 0.26426 0.28555 0.31246 0.32255 Eigenvalues --- 0.32890 0.33341 0.34024 0.34309 0.34348 Eigenvalues --- 0.34350 0.34435 0.34478 0.34720 0.35315 Eigenvalues --- 0.35371 0.35557 0.35769 0.41522 0.41963 Eigenvalues --- 0.48402 0.52973 0.61287 0.98040 0.99458 Eigenvalues --- 1.01231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.43774880D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.62654 -0.62654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027767 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78481 0.00000 -0.00001 0.00001 0.00001 2.78482 R2 2.78522 0.00000 0.00000 0.00001 0.00001 2.78523 R3 2.93213 -0.00000 0.00002 -0.00002 -0.00000 2.93213 R4 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 R5 2.58366 -0.00000 0.00001 -0.00001 0.00000 2.58366 R6 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R7 2.67301 0.00000 -0.00000 0.00000 -0.00000 2.67301 R8 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R9 2.67420 0.00000 -0.00000 0.00001 0.00000 2.67421 R10 2.86504 -0.00000 -0.00001 -0.00001 -0.00003 2.86501 R11 2.58604 -0.00000 0.00001 -0.00001 -0.00000 2.58604 R12 2.04520 0.00000 -0.00000 0.00001 0.00000 2.04521 R13 2.04826 0.00000 -0.00000 0.00000 0.00000 2.04826 R14 2.29513 -0.00000 0.00001 -0.00001 0.00001 2.29513 R15 2.50251 0.00000 -0.00000 0.00000 -0.00000 2.50251 R16 2.76752 -0.00001 -0.00000 -0.00004 -0.00004 2.76748 R17 2.85922 0.00000 0.00002 -0.00000 0.00002 2.85923 R18 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06556 R19 2.06586 0.00000 -0.00000 0.00001 0.00000 2.06586 R20 2.06767 0.00000 -0.00000 0.00000 -0.00000 2.06767 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06858 -0.00000 -0.00000 -0.00000 -0.00001 2.06857 R23 2.29990 0.00000 0.00001 -0.00000 0.00001 2.29991 R24 2.30017 0.00000 0.00002 -0.00001 0.00001 2.30018 A1 2.05446 -0.00000 -0.00001 -0.00001 -0.00001 2.05445 A2 1.98863 -0.00000 -0.00002 -0.00001 -0.00003 1.98860 A3 1.80994 0.00000 0.00004 -0.00002 0.00002 1.80996 A4 1.98415 0.00001 -0.00000 0.00003 0.00003 1.98418 A5 1.80773 -0.00000 0.00001 -0.00001 0.00000 1.80774 A6 1.77251 -0.00000 -0.00001 0.00001 -0.00000 1.77251 A7 2.08730 0.00000 0.00000 0.00001 0.00001 2.08731 A8 2.06312 -0.00000 0.00001 -0.00001 -0.00001 2.06311 A9 2.13085 0.00000 -0.00001 0.00001 -0.00000 2.13085 A10 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A11 2.11798 0.00000 -0.00001 0.00000 -0.00000 2.11798 A12 2.07313 -0.00000 0.00001 -0.00000 0.00001 2.07314 A13 2.13700 -0.00000 -0.00000 -0.00000 -0.00001 2.13699 A14 2.03367 0.00000 0.00000 0.00001 0.00001 2.03368 A15 2.11210 0.00000 0.00000 -0.00000 -0.00000 2.11210 A16 2.08610 0.00000 -0.00000 0.00001 0.00000 2.08611 A17 2.08901 -0.00000 0.00001 -0.00001 0.00000 2.08901 A18 2.10725 -0.00000 -0.00001 0.00001 -0.00001 2.10724 A19 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A20 2.06108 -0.00000 0.00000 0.00000 0.00001 2.06108 A21 2.12922 -0.00000 -0.00001 -0.00000 -0.00001 2.12921 A22 2.12370 -0.00000 -0.00002 0.00001 -0.00001 2.12369 A23 1.95128 -0.00000 0.00003 -0.00003 -0.00000 1.95128 A24 2.20821 0.00000 -0.00001 0.00002 0.00001 2.20822 A25 2.03636 0.00000 0.00001 -0.00000 0.00001 2.03636 A26 1.87510 0.00000 -0.00001 0.00001 -0.00000 1.87510 A27 1.87813 0.00000 -0.00000 0.00002 0.00002 1.87815 A28 1.87733 0.00000 0.00000 0.00001 0.00001 1.87734 A29 1.96682 -0.00000 -0.00001 0.00000 -0.00001 1.96681 A30 1.96651 -0.00000 0.00000 -0.00001 -0.00001 1.96650 A31 1.89578 -0.00000 0.00001 -0.00002 -0.00001 1.89577 A32 1.93856 0.00000 -0.00001 0.00001 0.00000 1.93856 A33 1.93839 -0.00000 -0.00002 0.00000 -0.00001 1.93837 A34 1.90178 -0.00000 0.00001 -0.00002 -0.00000 1.90178 A35 1.90154 -0.00000 -0.00000 0.00000 -0.00000 1.90154 A36 1.89117 0.00000 0.00001 0.00000 0.00001 1.89118 A37 1.89122 0.00000 0.00000 0.00000 0.00001 1.89123 A38 2.03182 -0.00000 -0.00001 -0.00001 -0.00002 2.03180 A39 2.02925 0.00000 0.00001 0.00001 0.00001 2.02927 A40 2.22148 0.00000 -0.00000 0.00001 0.00001 2.22149 D1 0.20737 -0.00000 0.00002 -0.00002 -0.00000 0.20736 D2 -2.99938 -0.00000 0.00001 0.00000 0.00001 -2.99936 D3 2.59597 0.00000 -0.00002 0.00001 -0.00001 2.59596 D4 -0.61077 0.00000 -0.00003 0.00003 0.00000 -0.61077 D5 -1.77601 0.00000 -0.00002 0.00000 -0.00002 -1.77602 D6 1.30044 0.00000 -0.00003 0.00003 0.00000 1.30044 D7 -0.20699 0.00000 -0.00004 0.00002 -0.00002 -0.20700 D8 2.99827 0.00000 -0.00002 0.00001 -0.00001 2.99827 D9 -2.59744 0.00000 0.00001 0.00000 0.00001 -2.59743 D10 0.60782 0.00000 0.00003 -0.00000 0.00003 0.60784 D11 1.77761 -0.00000 0.00002 -0.00002 0.00000 1.77761 D12 -1.30032 -0.00000 0.00004 -0.00002 0.00001 -1.30031 D13 0.34582 0.00000 0.00015 0.00023 0.00038 0.34621 D14 -2.83093 0.00000 0.00017 0.00022 0.00039 -2.83053 D15 2.76519 -0.00000 0.00011 0.00024 0.00036 2.76554 D16 -0.41156 -0.00000 0.00013 0.00023 0.00037 -0.41120 D17 -1.58823 0.00000 0.00012 0.00025 0.00037 -1.58786 D18 1.51821 0.00000 0.00014 0.00024 0.00038 1.51859 D19 -0.11024 0.00000 0.00005 -0.00002 0.00003 -0.11021 D20 3.07627 0.00000 0.00001 -0.00000 0.00000 3.07627 D21 3.09912 0.00000 0.00005 -0.00004 0.00001 3.09913 D22 0.00245 -0.00000 0.00001 -0.00003 -0.00002 0.00243 D23 0.00650 0.00000 -0.00010 0.00006 -0.00004 0.00646 D24 -3.10446 -0.00000 -0.00012 0.00000 -0.00012 -3.10458 D25 3.10433 0.00000 -0.00006 0.00005 -0.00001 3.10431 D26 -0.00664 -0.00000 -0.00009 -0.00001 -0.00009 -0.00673 D27 -0.00563 -0.00000 0.00008 -0.00006 0.00002 -0.00561 D28 -3.10374 -0.00000 0.00007 -0.00005 0.00002 -3.10373 D29 3.10398 0.00000 0.00011 -0.00001 0.00010 3.10409 D30 0.00587 0.00000 0.00010 0.00000 0.00010 0.00597 D31 -0.00615 -0.00000 -0.00057 0.00006 -0.00051 -0.00666 D32 3.13597 -0.00000 -0.00061 0.00009 -0.00051 3.13545 D33 -3.11759 -0.00000 -0.00060 0.00001 -0.00059 -3.11817 D34 0.02453 -0.00000 -0.00063 0.00004 -0.00059 0.02394 D35 0.10880 0.00000 -0.00001 0.00002 0.00001 0.10881 D36 -3.09902 0.00000 -0.00003 0.00003 0.00000 -3.09902 D37 -3.07673 0.00000 -0.00000 0.00001 0.00001 -3.07672 D38 -0.00137 0.00000 -0.00002 0.00002 -0.00000 -0.00137 D39 -3.13790 -0.00000 0.00003 -0.00005 -0.00002 -3.13792 D40 0.00425 -0.00000 -0.00001 -0.00002 -0.00002 0.00422 D41 -3.12899 0.00000 -0.00006 0.00019 0.00013 -3.12886 D42 -1.00679 0.00000 -0.00008 0.00021 0.00013 -1.00666 D43 1.03282 0.00000 -0.00007 0.00020 0.00013 1.03295 D44 -1.05748 0.00000 -0.00003 0.00000 -0.00002 -1.05751 D45 1.06169 0.00000 -0.00005 0.00001 -0.00003 1.06166 D46 -3.13951 0.00000 -0.00004 0.00001 -0.00003 -3.13954 D47 -3.12324 -0.00000 -0.00002 -0.00003 -0.00004 -3.12329 D48 -1.00407 -0.00000 -0.00004 -0.00002 -0.00005 -1.00412 D49 1.07792 -0.00000 -0.00003 -0.00002 -0.00005 1.07787 D50 1.00711 0.00000 -0.00002 0.00001 -0.00001 1.00710 D51 3.12629 0.00000 -0.00004 0.00002 -0.00002 3.12626 D52 -1.07491 0.00000 -0.00004 0.00002 -0.00003 -1.07494 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-3.084991D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4737 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4739 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5516 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1166 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3672 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0839 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4145 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4151 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5161 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3685 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0823 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R14 R(9,10) 1.2145 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3243 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4645 -DE/DX = 0.0 ! ! R17 R(12,13) 1.513 -DE/DX = 0.0 ! ! R18 R(12,17) 1.093 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0932 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0946 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2171 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2172 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.7121 -DE/DX = 0.0 ! ! A2 A(2,1,21) 113.9401 -DE/DX = 0.0 ! ! A3 A(2,1,24) 103.7017 -DE/DX = 0.0 ! ! A4 A(6,1,21) 113.6835 -DE/DX = 0.0 ! ! A5 A(6,1,24) 103.5755 -DE/DX = 0.0 ! ! A6 A(21,1,24) 101.5574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5932 -DE/DX = 0.0 ! ! A8 A(1,2,20) 118.2081 -DE/DX = 0.0 ! ! A9 A(3,2,20) 122.0887 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.818 -DE/DX = 0.0 ! ! A11 A(2,3,19) 121.3516 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.7815 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.441 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.5209 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.0145 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5248 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6913 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7363 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8089 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0911 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9952 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.6788 -DE/DX = 0.0 ! ! A23 A(4,9,11) 111.8001 -DE/DX = 0.0 ! ! A24 A(10,9,11) 126.5211 -DE/DX = 0.0 ! ! A25 A(9,11,12) 116.6746 -DE/DX = 0.0 ! ! A26 A(11,12,13) 107.4353 -DE/DX = 0.0 ! ! A27 A(11,12,17) 107.609 -DE/DX = 0.0 ! ! A28 A(11,12,18) 107.5632 -DE/DX = 0.0 ! ! A29 A(13,12,17) 112.6903 -DE/DX = 0.0 ! ! A30 A(13,12,18) 112.6727 -DE/DX = 0.0 ! ! A31 A(17,12,18) 108.62 -DE/DX = 0.0 ! ! A32 A(12,13,14) 111.0711 -DE/DX = 0.0 ! ! A33 A(12,13,15) 111.0613 -DE/DX = 0.0 ! ! A34 A(12,13,16) 108.964 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.9504 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.3558 -DE/DX = 0.0 ! ! A37 A(15,13,16) 108.3591 -DE/DX = 0.0 ! ! A38 A(1,21,22) 116.4149 -DE/DX = 0.0 ! ! A39 A(1,21,23) 116.2676 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.8813 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -171.8515 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 148.7382 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -34.9946 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -101.7577 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 74.5095 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.8595 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.7883 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -148.8224 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 34.8254 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 101.8493 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -74.5028 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 19.8143 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -162.2001 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) 158.4335 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) -23.5809 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -90.9987 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 86.9869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -6.3163 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 176.2573 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 177.5666 -DE/DX = 0.0 ! ! D22 D(20,2,3,19) 0.1402 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.3725 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.8726 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) 177.8649 -DE/DX = 0.0 ! ! D26 D(19,3,4,9) -0.3802 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.3226 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.8314 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 177.8452 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.3364 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) -0.3526 -DE/DX = 0.0 ! ! D32 D(3,4,9,11) 179.6776 -DE/DX = 0.0 ! ! D33 D(5,4,9,10) -178.6245 -DE/DX = 0.0 ! ! D34 D(5,4,9,11) 1.4057 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 6.2339 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -177.5609 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -176.2839 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.0787 -DE/DX = 0.0 ! ! D39 D(4,9,11,12) -179.7887 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 0.2433 -DE/DX = 0.0 ! ! D41 D(9,11,12,13) -179.2777 -DE/DX = 0.0 ! ! D42 D(9,11,12,17) -57.6846 -DE/DX = 0.0 ! ! D43 D(9,11,12,18) 59.1761 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -60.5894 -DE/DX = 0.0 ! ! D45 D(11,12,13,15) 60.8304 -DE/DX = 0.0 ! ! D46 D(11,12,13,16) -179.8805 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) -178.9487 -DE/DX = 0.0 ! ! D48 D(17,12,13,15) -57.5289 -DE/DX = 0.0 ! ! D49 D(17,12,13,16) 61.7603 -DE/DX = 0.0 ! ! D50 D(18,12,13,14) 57.7033 -DE/DX = 0.0 ! ! D51 D(18,12,13,15) 179.1231 -DE/DX = 0.0 ! ! D52 D(18,12,13,16) -61.5878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012526 -0.040179 0.000875 2 6 0 -0.000751 -0.020924 1.474348 3 6 0 1.181972 -0.006711 2.160088 4 6 0 2.402910 -0.145530 1.459495 5 6 0 2.458592 -0.293805 0.053259 6 6 0 1.296683 -0.311960 -0.669482 7 1 0 1.290331 -0.462136 -1.742902 8 1 0 3.415167 -0.431993 -0.433763 9 6 0 3.665721 -0.169473 2.298146 10 8 0 3.629985 -0.068002 3.507900 11 8 0 4.749905 -0.309290 1.550692 12 6 0 6.033235 -0.350497 2.255067 13 6 0 7.118880 -0.495305 1.211193 14 1 0 6.992605 -1.418573 0.637761 15 1 0 7.117223 0.354252 0.521699 16 1 0 8.091540 -0.530915 1.712104 17 1 0 6.123590 0.573473 2.832009 18 1 0 6.001344 -1.194038 2.949700 19 1 0 1.206173 0.067938 3.240331 20 1 0 -0.958696 0.043625 1.977247 21 7 0 -1.190716 -0.789770 -0.629867 22 8 0 -2.166874 -0.941692 0.080949 23 8 0 -1.065997 -1.126370 -1.792931 24 1 0 -0.210827 1.017311 -0.279473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473659 0.000000 3 C 2.455794 1.367214 0.000000 4 C 2.802250 2.406934 1.414494 0.000000 5 C 2.459738 2.853477 2.480104 1.415128 0.000000 6 C 1.473874 2.522706 2.848299 2.404991 1.368472 7 H 2.202633 3.494604 3.930965 3.404910 2.149270 8 H 3.452592 3.934255 3.449071 2.165906 1.082276 9 C 4.317407 3.760814 2.492902 1.516114 2.551889 10 O 5.038453 4.161706 2.795196 2.389077 3.654818 11 O 4.991705 4.760012 3.632226 2.354468 2.737273 12 C 6.436352 6.093204 4.864357 3.722124 4.198720 13 C 7.223039 7.140269 6.032082 4.735438 4.806215 14 H 7.143326 7.180552 6.170437 4.833341 4.707868 15 H 7.134673 7.191234 6.167805 4.832596 4.726759 16 H 8.272823 8.111831 6.943891 5.707263 5.876912 17 H 6.762913 6.301119 5.020725 4.030412 4.680366 18 H 6.774430 6.291105 5.025891 4.033461 4.663784 19 H 3.454064 2.140854 1.083089 2.156183 3.443376 20 H 2.203710 1.083850 2.149051 3.406500 3.936172 21 N 1.551616 2.536704 3.745221 4.206498 3.745677 22 O 2.359856 2.735226 4.051145 4.839131 4.670702 23 O 2.358127 3.609968 4.683306 4.855269 4.065010 24 H 1.116587 2.048891 2.989978 3.347810 2.992580 6 7 8 9 10 6 C 0.000000 7 H 1.083892 0.000000 8 H 2.134934 2.495933 0.000000 9 C 3.799929 4.696615 2.755906 0.000000 10 O 4.791068 5.761965 3.964258 1.214528 0.000000 11 O 4.105353 4.779098 2.394712 1.324270 2.267841 12 C 5.566812 6.204141 3.753762 2.374816 2.724886 13 C 6.121155 6.534506 4.053071 3.634824 4.198790 14 H 5.947857 6.252860 3.862586 3.922409 4.622657 15 H 5.978414 6.304568 3.903372 3.917003 4.610479 16 H 7.203470 7.628778 5.146164 4.479058 4.831630 17 H 6.028553 6.735182 4.360250 2.622613 2.662026 18 H 6.000864 6.689532 4.326297 2.632374 2.683819 19 H 3.929269 5.012052 4.316080 2.644513 2.442322 20 H 3.495476 4.376462 5.016957 4.640433 4.838528 21 N 2.533185 2.738938 4.623918 5.704648 6.393843 22 O 3.599436 3.938105 5.628845 6.287404 6.790501 23 O 2.740011 2.448671 4.733954 6.327852 7.160391 24 H 2.047353 2.565904 3.907956 4.804186 5.502176 11 12 13 14 15 11 O 0.000000 12 C 1.464506 0.000000 13 C 2.400397 1.513033 0.000000 14 H 2.663392 2.162604 1.094164 0.000000 15 H 2.665203 2.162467 1.094144 1.780985 0.000000 16 H 3.352864 2.136347 1.094645 1.774770 1.774790 17 H 2.075585 1.093044 2.181726 3.088391 2.524459 18 H 2.075115 1.093203 2.181633 2.525486 3.088297 19 H 3.944010 4.944326 6.276524 6.516585 6.512560 20 H 5.735383 7.008539 8.131699 8.194842 8.211916 21 N 6.346391 7.791103 8.516197 8.304759 8.465031 22 O 7.099430 8.504004 9.364932 9.188771 9.384465 23 O 6.758117 8.208981 8.741580 8.422275 8.632198 24 H 5.451444 6.876272 7.631167 7.659262 7.401476 16 17 18 19 20 16 H 0.000000 17 H 2.519263 0.000000 18 H 2.517995 1.775638 0.000000 19 H 7.078304 4.960169 4.966962 0.000000 20 H 9.072330 7.153330 7.135799 2.506518 0.000000 21 N 9.576645 8.206223 8.043784 4.632405 2.746894 22 O 10.395406 8.865429 8.661016 4.730591 2.454891 23 O 9.823458 8.716059 8.511429 5.650031 3.949005 24 H 8.677136 7.071291 7.342254 3.911294 2.569077 21 22 23 24 21 N 0.000000 22 O 1.217055 0.000000 23 O 1.217198 2.181161 0.000000 24 H 2.085305 2.791722 2.759934 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 2.263767 -0.082230 0.462108 2 6 0 1.776509 1.287526 0.221235 3 6 0 0.432305 1.519452 0.128511 4 6 0 -0.470993 0.430947 0.129928 5 6 0 -0.039996 -0.913045 0.232468 6 6 0 1.297370 -1.186955 0.328081 7 1 0 1.674091 -2.202435 0.369356 8 1 0 -0.767205 -1.713660 0.193710 9 6 0 -1.940340 0.770359 -0.026341 10 8 0 -2.321266 1.917981 -0.140085 11 8 0 -2.699222 -0.314878 -0.019283 12 6 0 -4.141547 -0.109522 -0.168637 13 6 0 -4.801215 -1.470091 -0.114235 14 1 0 -4.443019 -2.113579 -0.923441 15 1 0 -4.608054 -1.962712 0.843452 16 1 0 -5.883011 -1.345645 -0.225936 17 1 0 -4.467210 0.549607 0.640212 18 1 0 -4.305217 0.400339 -1.121709 19 1 0 0.040217 2.522324 0.011908 20 1 0 2.503255 2.090793 0.184697 21 7 0 3.644816 -0.381057 -0.178921 22 8 0 4.328944 0.583895 -0.465385 23 8 0 3.937890 -1.555830 -0.303775 24 1 0 2.516519 -0.085610 1.549707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209465 0.2910830 0.2573078 ********************************************************************** 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 -- -19.23617 -19.23599 -19.23079 -19.18196 -14.62667 Alpha occ. eigenvalues -- -10.36442 -10.32077 -10.31365 -10.29879 -10.29790 Alpha occ. eigenvalues -- -10.26817 -10.26672 -10.26107 -10.19012 -1.28049 Alpha occ. eigenvalues -- -1.14321 -1.11243 -1.05719 -0.95012 -0.86990 Alpha occ. eigenvalues -- -0.83500 -0.79813 -0.75536 -0.68608 -0.67993 Alpha occ. eigenvalues -- -0.65272 -0.61149 -0.59991 -0.59568 -0.57487 Alpha occ. eigenvalues -- -0.56123 -0.53671 -0.52966 -0.51862 -0.50293 Alpha occ. eigenvalues -- -0.50024 -0.49873 -0.46400 -0.45297 -0.42355 Alpha occ. eigenvalues -- -0.41604 -0.40232 -0.39779 -0.37535 -0.37477 Alpha occ. eigenvalues -- -0.36061 -0.34988 -0.34797 -0.33539 -0.32917 Alpha occ. eigenvalues -- -0.31958 Alpha virt. eigenvalues -- -0.19179 -0.10660 -0.07176 -0.03656 0.04197 Alpha virt. eigenvalues -- 0.05957 0.08934 0.10064 0.10722 0.11023 Alpha virt. eigenvalues -- 0.11968 0.14093 0.14306 0.14588 0.16186 Alpha virt. eigenvalues -- 0.16566 0.17238 0.19052 0.20525 0.20903 Alpha virt. eigenvalues -- 0.23100 0.23713 0.25049 0.26402 0.31331 Alpha virt. eigenvalues -- 0.32941 0.37716 0.41392 0.42767 0.45485 Alpha virt. eigenvalues -- 0.46879 0.48388 0.48736 0.50452 0.51265 Alpha virt. eigenvalues -- 0.51630 0.52610 0.53502 0.54378 0.55185 Alpha virt. eigenvalues -- 0.55614 0.55880 0.57676 0.58307 0.61661 Alpha virt. eigenvalues -- 0.63383 0.63906 0.65034 0.68192 0.68898 Alpha virt. eigenvalues -- 0.70299 0.72315 0.73706 0.74093 0.75864 Alpha virt. eigenvalues -- 0.78153 0.78561 0.79040 0.80292 0.80755 Alpha virt. eigenvalues -- 0.81431 0.84287 0.85676 0.87897 0.88534 Alpha virt. eigenvalues -- 0.89340 0.90097 0.91281 0.91596 0.92534 Alpha virt. eigenvalues -- 0.94729 0.95664 0.96646 0.97390 0.97691 Alpha virt. eigenvalues -- 1.00618 1.01201 1.05232 1.06388 1.08844 Alpha virt. eigenvalues -- 1.09484 1.11448 1.15322 1.20489 1.23689 Alpha virt. eigenvalues -- 1.24691 1.25732 1.28430 1.32287 1.33335 Alpha virt. eigenvalues -- 1.34434 1.37235 1.38121 1.40198 1.41450 Alpha virt. eigenvalues -- 1.42544 1.43069 1.46447 1.47507 1.47977 Alpha virt. eigenvalues -- 1.58344 1.61576 1.62183 1.65375 1.66106 Alpha virt. eigenvalues -- 1.68731 1.69584 1.70509 1.75153 1.75731 Alpha virt. eigenvalues -- 1.76324 1.78078 1.81789 1.83000 1.86618 Alpha virt. eigenvalues -- 1.87491 1.88395 1.91134 1.92767 1.93780 Alpha virt. eigenvalues -- 1.94702 1.95950 1.96540 1.97192 1.99772 Alpha virt. eigenvalues -- 1.99891 2.05268 2.07269 2.08077 2.09400 Alpha virt. eigenvalues -- 2.11297 2.13201 2.14059 2.15065 2.17065 Alpha virt. eigenvalues -- 2.24377 2.27011 2.27996 2.30031 2.31643 Alpha virt. eigenvalues -- 2.34474 2.42190 2.43952 2.44374 2.45517 Alpha virt. eigenvalues -- 2.49833 2.49995 2.54568 2.60350 2.63963 Alpha virt. eigenvalues -- 2.64921 2.66787 2.68386 2.70470 2.72641 Alpha virt. eigenvalues -- 2.79224 2.81764 2.82668 2.86106 2.91004 Alpha virt. eigenvalues -- 2.94456 3.00868 3.08511 3.13046 3.29957 Alpha virt. eigenvalues -- 3.64026 3.77541 3.84715 3.93140 4.01838 Alpha virt. eigenvalues -- 4.04726 4.11187 4.17776 4.23430 4.27486 Alpha virt. eigenvalues -- 4.38294 4.41228 4.50256 4.63755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340969 0.339426 -0.029087 -0.036380 -0.033206 0.343736 2 C 0.339426 4.986774 0.485874 -0.004222 -0.021075 -0.051584 3 C -0.029087 0.485874 4.941812 0.462121 -0.067462 -0.022543 4 C -0.036380 -0.004222 0.462121 4.962446 0.448450 0.001387 5 C -0.033206 -0.021075 -0.067462 0.448450 4.946566 0.492227 6 C 0.343736 -0.051584 -0.022543 0.001387 0.492227 4.977176 7 H -0.035456 0.003020 0.000178 0.002718 -0.018754 0.354576 8 H 0.004104 -0.000252 0.004406 -0.035635 0.368202 -0.036655 9 C 0.000184 0.005689 -0.037842 0.320249 -0.038331 0.004292 10 O -0.000013 0.000986 0.003441 -0.083656 0.003814 -0.000083 11 O -0.000007 -0.000057 0.004006 -0.094661 0.005040 0.000558 12 C 0.000000 0.000001 -0.000112 0.006826 -0.000314 -0.000006 13 C 0.000000 -0.000000 -0.000000 -0.000089 -0.000084 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000021 -0.000012 0.000000 15 H -0.000000 0.000000 0.000000 -0.000023 -0.000004 0.000000 16 H 0.000000 0.000000 -0.000000 0.000004 0.000001 0.000000 17 H 0.000000 -0.000000 0.000002 -0.000121 0.000041 0.000001 18 H -0.000000 0.000000 0.000001 -0.000165 0.000042 0.000001 19 H 0.004074 -0.034935 0.365466 -0.040126 0.004688 -0.000312 20 H -0.035502 0.356265 -0.020207 0.002882 0.000201 0.002957 21 N 0.176542 -0.027107 0.001419 -0.000038 0.001425 -0.026986 22 O -0.103729 0.008484 0.001090 -0.000010 0.000001 0.003886 23 O -0.104161 0.004174 -0.000002 -0.000009 0.001078 0.007956 24 H 0.325012 -0.016999 -0.002319 -0.000061 -0.002188 -0.017592 7 8 9 10 11 12 1 C -0.035456 0.004104 0.000184 -0.000013 -0.000007 0.000000 2 C 0.003020 -0.000252 0.005689 0.000986 -0.000057 0.000001 3 C 0.000178 0.004406 -0.037842 0.003441 0.004006 -0.000112 4 C 0.002718 -0.035635 0.320249 -0.083656 -0.094661 0.006826 5 C -0.018754 0.368202 -0.038331 0.003814 0.005040 -0.000314 6 C 0.354576 -0.036655 0.004292 -0.000083 0.000558 -0.000006 7 H 0.425471 -0.003714 -0.000074 0.000000 -0.000001 -0.000000 8 H -0.003714 0.455888 -0.008438 0.000141 0.011727 -0.000395 9 C -0.000074 -0.008438 4.279888 0.535316 0.298807 -0.015946 10 O 0.000000 0.000141 0.535316 8.062948 -0.077375 0.000943 11 O -0.000001 0.011727 0.298807 -0.077375 8.232556 0.177678 12 C -0.000000 -0.000395 -0.015946 0.000943 0.177678 4.840401 13 C -0.000000 0.000090 0.003730 0.000689 -0.040900 0.378288 14 H -0.000000 0.000110 0.000009 -0.000008 0.000191 -0.030319 15 H -0.000000 0.000080 0.000024 -0.000008 0.000230 -0.030462 16 H -0.000000 -0.000001 -0.000032 0.000010 0.002607 -0.028259 17 H -0.000000 0.000034 -0.003803 0.005276 -0.032019 0.376929 18 H -0.000000 0.000028 -0.003687 0.004823 -0.031977 0.377407 19 H 0.000008 -0.000069 -0.007654 0.014990 0.000321 -0.000013 20 H -0.000073 0.000008 -0.000074 0.000002 0.000000 -0.000000 21 N -0.004234 -0.000032 0.000002 0.000000 -0.000000 0.000000 22 O 0.000129 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 O 0.011174 0.000001 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000069 -0.000120 -0.000004 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000001 4 C -0.000089 -0.000021 -0.000023 0.000004 -0.000121 -0.000165 5 C -0.000084 -0.000012 -0.000004 0.000001 0.000041 0.000042 6 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000001 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H 0.000090 0.000110 0.000080 -0.000001 0.000034 0.000028 9 C 0.003730 0.000009 0.000024 -0.000032 -0.003803 -0.003687 10 O 0.000689 -0.000008 -0.000008 0.000010 0.005276 0.004823 11 O -0.040900 0.000191 0.000230 0.002607 -0.032019 -0.031977 12 C 0.378288 -0.030319 -0.030462 -0.028259 0.376929 0.377407 13 C 5.078160 0.376132 0.376275 0.369694 -0.035569 -0.035647 14 H 0.376132 0.533687 -0.029157 -0.024691 0.004469 -0.005086 15 H 0.376275 -0.029157 0.533714 -0.024683 -0.005121 0.004474 16 H 0.369694 -0.024691 -0.024683 0.529164 -0.000459 -0.000468 17 H -0.035569 0.004469 -0.005121 -0.000459 0.540448 -0.039658 18 H -0.035647 -0.005086 0.004474 -0.000468 -0.039658 0.540199 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 N -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.004074 -0.035502 0.176542 -0.103729 -0.104161 0.325012 2 C -0.034935 0.356265 -0.027107 0.008484 0.004174 -0.016999 3 C 0.365466 -0.020207 0.001419 0.001090 -0.000002 -0.002319 4 C -0.040126 0.002882 -0.000038 -0.000010 -0.000009 -0.000061 5 C 0.004688 0.000201 0.001425 0.000001 0.001078 -0.002188 6 C -0.000312 0.002957 -0.026986 0.003886 0.007956 -0.017592 7 H 0.000008 -0.000073 -0.004234 0.000129 0.011174 0.000069 8 H -0.000069 0.000008 -0.000032 0.000000 0.000001 -0.000120 9 C -0.007654 -0.000074 0.000002 -0.000000 -0.000000 -0.000004 10 O 0.014990 0.000002 0.000000 0.000000 -0.000000 0.000000 11 O 0.000321 0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000013 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.460981 -0.003607 -0.000032 0.000001 0.000000 -0.000123 20 H -0.003607 0.426164 -0.004034 0.010560 0.000119 0.000087 21 N -0.000032 -0.004034 5.759329 0.317725 0.313487 -0.020295 22 O 0.000001 0.010560 0.317725 8.191007 -0.088098 -0.000712 23 O 0.000000 0.000119 0.313487 -0.088098 8.195039 -0.000756 24 H -0.000123 0.000087 -0.020295 -0.000712 -0.000756 0.379188 Mulliken charges: 1 1 C -0.156507 2 C -0.034461 3 C -0.090241 4 C 0.088133 5 C -0.090345 6 C -0.032994 7 H 0.264964 8 H 0.240494 9 C 0.667695 10 O -0.472234 11 O -0.456724 12 C -0.052647 13 C -0.470769 14 H 0.174697 15 H 0.174664 16 H 0.177113 17 H 0.189550 18 H 0.189714 19 H 0.236344 20 H 0.264252 21 N 0.512828 22 O -0.340336 23 O -0.340001 24 H 0.356811 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.200304 2 C 0.229790 3 C 0.146103 4 C 0.088133 5 C 0.150149 6 C 0.231970 9 C 0.667695 10 O -0.472234 11 O -0.456724 12 C 0.326617 13 C 0.055705 21 N 0.512828 22 O -0.340336 23 O -0.340001 Electronic spatial extent (au): = 3985.6157 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0692 Y= -1.0583 Z= 2.9160 Tot= 3.1029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1924 YY= -72.1951 ZZ= -73.2403 XY= 9.8586 XZ= 8.6754 YZ= -0.1762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6836 YY= -4.3192 ZZ= -5.3644 XY= 9.8586 XZ= 8.6754 YZ= -0.1762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -129.7516 YYY= -4.0001 ZZZ= 0.4791 XYY= 18.4168 XXY= -9.8602 XXZ= 22.8769 XZZ= 9.5230 YZZ= -0.5321 YYZ= 3.4085 XYZ= -2.7865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3855.6136 YYYY= -628.7635 ZZZZ= -107.0752 XXXY= 92.8856 XXXZ= 108.9792 YYYX= 35.9254 YYYZ= -2.0331 ZZZX= 3.5199 ZZZY= -1.0640 XXYY= -829.6720 XXZZ= -666.8780 YYZZ= -130.1431 XXYZ= 1.8161 YYXZ= 2.9886 ZZXY= -11.0630 N-N= 8.541732634713D+02 E-N=-3.333896883524D+03 KE= 6.978176817657D+02 B after Tr= 0.007711 -0.037319 -0.002301 Rot= 0.999991 0.003765 -0.000065 -0.001926 Ang= 0.48 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 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 C,4,B8,5,A7,6,D6,0 O,9,B9,4,A8,5,D7,0 O,9,B10,4,A9,5,D8,0 C,11,B11,9,A10,4,D9,0 C,12,B12,11,A11,9,D10,0 H,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,13,B15,12,A14,11,D13,0 H,12,B16,11,A15,9,D14,0 H,12,B17,11,A16,9,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=1.47365872 B2=1.36721407 B3=1.41449371 B4=1.41512768 B5=1.47387421 B6=1.08389224 B7=1.08227572 B8=1.51611357 B9=1.21452808 B10=1.32427004 B11=1.46450608 B12=1.51303258 B13=1.09416428 B14=1.09414381 B15=1.09464465 B16=1.09304416 B17=1.09320349 B18=1.08308902 B19=1.08385044 B20=1.55161627 B21=1.21705546 B22=1.21719813 B23=1.11658701 A1=119.59324106 A2=119.81801064 A3=122.44100504 A4=117.71206637 A5=118.09108708 A6=120.73628245 A7=121.01446051 A8=121.6788167 A9=111.80009772 A10=116.6745513 A11=107.43527784 A12=111.07106474 A13=111.06131984 A14=108.96399661 A15=107.6089861 A16=107.56317495 A17=118.78153486 A18=118.2080763 A19=113.94010884 A20=116.41492331 A21=116.26762338 A22=103.70174009 D1=-6.3162949 D2=0.37245134 D3=11.881251 D4=171.78832576 D5=-176.28391988 D6=177.84516653 D7=-178.62447005 D8=1.40568631 D9=-179.78868307 D10=-179.27767221 D11=-60.58938197 D12=60.83042005 D13=-179.88047178 D14=-57.68460791 D15=59.17609538 D16=177.86488773 D17=-171.85153536 D18=148.73821513 D19=19.81428588 D20=-162.20013847 D21=-101.75773175 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) para arenium nitration of ethyl benzoate\\1,1 \C,0.0125255203,-0.0401791461,0.0008751526\C,-0.0007510631,-0.02092368 21,1.4743482585\C,1.1819715355,-0.00671101,2.1600884137\C,2.4029098523 ,-0.1455302493,1.4594948782\C,2.4585920564,-0.2938052778,0.0532586413\ C,1.2966833126,-0.3119600956,-0.6694822667\H,1.2903308088,-0.462136347 ,-1.7429016294\H,3.41516656,-0.4319934045,-0.433762912\C,3.6657208084, -0.1694726988,2.2981459429\O,3.6299849269,-0.0680022519,3.5079001178\O ,4.7499050356,-0.3092904536,1.5506924627\C,6.0332351511,-0.3504972402, 2.2550672724\C,7.1188804803,-0.4953045953,1.2111934109\H,6.9926051223, -1.4185734582,0.637761097\H,7.1172227317,0.3542517627,0.5216994459\H,8 .0915403383,-0.530914832,1.7121041958\H,6.1235897237,0.5734725795,2.83 20086619\H,6.0013435454,-1.1940383722,2.9497003745\H,1.206173225,0.067 9383353,3.2403307857\H,-0.9586958938,0.0436250451,1.9772467924\N,-1.19 07163575,-0.7897696931,-0.6298673149\O,-2.1668739727,-0.9416917529,0.0 809491021\O,-1.0659969105,-1.1263698887,-1.7929307913\H,-0.210827315,1 .0173106951,-0.2794733684\\Version=ES64L-G16RevC.01\State=1-A\HF=-704. 3010086\RMSD=9.003e-09\RMSF=8.492e-06\Dipole=0.1816332,1.0599174,-0.57 78245\Quadrupole=10.5465202,-4.7296258,-5.8168943,-6.4984873,-1.172128 2,-2.6544544\PG=C01 [X(C9H10N1O4)]\\@ The archive entry for this job was punched. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 1 hours 26 minutes 50.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 25.6 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:22:12 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-13362/556309/Gau-26713.chk" ----------------------------------------------------- C9H10O4N(+1) para arenium nitration of ethyl benzoate ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0125255203,-0.0401791461,0.0008751526 C,0,-0.0007510631,-0.0209236821,1.4743482585 C,0,1.1819715355,-0.00671101,2.1600884137 C,0,2.4029098523,-0.1455302493,1.4594948782 C,0,2.4585920564,-0.2938052778,0.0532586413 C,0,1.2966833126,-0.3119600956,-0.6694822667 H,0,1.2903308088,-0.462136347,-1.7429016294 H,0,3.41516656,-0.4319934045,-0.433762912 C,0,3.6657208084,-0.1694726988,2.2981459429 O,0,3.6299849269,-0.0680022519,3.5079001178 O,0,4.7499050356,-0.3092904536,1.5506924627 C,0,6.0332351511,-0.3504972402,2.2550672724 C,0,7.1188804803,-0.4953045953,1.2111934109 H,0,6.9926051223,-1.4185734582,0.637761097 H,0,7.1172227317,0.3542517627,0.5216994459 H,0,8.0915403383,-0.530914832,1.7121041958 H,0,6.1235897237,0.5734725795,2.8320086619 H,0,6.0013435454,-1.1940383722,2.9497003745 H,0,1.206173225,0.0679383353,3.2403307857 H,0,-0.9586958938,0.0436250451,1.9772467924 N,0,-1.1907163575,-0.7897696931,-0.6298673149 O,0,-2.1668739727,-0.9416917529,0.0809491021 O,0,-1.0659969105,-1.1263698887,-1.7929307913 H,0,-0.210827315,1.0173106951,-0.2794733684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4737 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4739 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.5516 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1166 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3672 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0839 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4145 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4151 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5161 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3685 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0823 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.2145 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3243 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4645 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.513 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.093 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0942 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0946 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.2171 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.2172 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7121 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 113.9401 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 103.7017 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 113.6835 calculate D2E/DX2 analytically ! ! A5 A(6,1,24) 103.5755 calculate D2E/DX2 analytically ! ! A6 A(21,1,24) 101.5574 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5932 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 118.2081 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 122.0887 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.818 calculate D2E/DX2 analytically ! ! A11 A(2,3,19) 121.3516 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 118.7815 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.441 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 116.5209 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 121.0145 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5248 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.6913 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.7363 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8089 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.0911 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.9952 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 121.6788 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 111.8001 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 126.5211 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 116.6746 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 107.4353 calculate D2E/DX2 analytically ! ! A27 A(11,12,17) 107.609 calculate D2E/DX2 analytically ! ! A28 A(11,12,18) 107.5632 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 112.6903 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 112.6727 calculate D2E/DX2 analytically ! ! A31 A(17,12,18) 108.62 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 111.0711 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 111.0613 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 108.964 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 108.9504 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 108.3558 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 108.3591 calculate D2E/DX2 analytically ! ! A38 A(1,21,22) 116.4149 calculate D2E/DX2 analytically ! ! A39 A(1,21,23) 116.2676 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 127.2817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 11.8813 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -171.8515 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 148.7382 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,20) -34.9946 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -101.7577 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,20) 74.5095 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -11.8595 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 171.7883 calculate D2E/DX2 analytically ! ! D9 D(21,1,6,5) -148.8224 calculate D2E/DX2 analytically ! ! D10 D(21,1,6,7) 34.8254 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,5) 101.8493 calculate D2E/DX2 analytically ! ! D12 D(24,1,6,7) -74.5028 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) 19.8143 calculate D2E/DX2 analytically ! ! D14 D(2,1,21,23) -162.2001 calculate D2E/DX2 analytically ! ! D15 D(6,1,21,22) 158.4335 calculate D2E/DX2 analytically ! ! D16 D(6,1,21,23) -23.5809 calculate D2E/DX2 analytically ! ! D17 D(24,1,21,22) -90.9987 calculate D2E/DX2 analytically ! ! D18 D(24,1,21,23) 86.9869 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -6.3163 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,19) 176.2573 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,4) 177.5666 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,19) 0.1402 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.3725 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -177.8726 calculate D2E/DX2 analytically ! ! D25 D(19,3,4,5) 177.8649 calculate D2E/DX2 analytically ! ! D26 D(19,3,4,9) -0.3802 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.3226 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -177.8314 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 177.8452 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 0.3364 calculate D2E/DX2 analytically ! ! D31 D(3,4,9,10) -0.3526 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,11) 179.6776 calculate D2E/DX2 analytically ! ! D33 D(5,4,9,10) -178.6245 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,11) 1.4057 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 6.2339 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -177.5609 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) -176.2839 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -0.0787 calculate D2E/DX2 analytically ! ! D39 D(4,9,11,12) -179.7887 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 0.2433 calculate D2E/DX2 analytically ! ! D41 D(9,11,12,13) -179.2777 calculate D2E/DX2 analytically ! ! D42 D(9,11,12,17) -57.6846 calculate D2E/DX2 analytically ! ! D43 D(9,11,12,18) 59.1761 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) -60.5894 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,15) 60.8304 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,16) -179.8805 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) -178.9487 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,15) -57.5289 calculate D2E/DX2 analytically ! ! D49 D(17,12,13,16) 61.7603 calculate D2E/DX2 analytically ! ! D50 D(18,12,13,14) 57.7033 calculate D2E/DX2 analytically ! ! D51 D(18,12,13,15) 179.1231 calculate D2E/DX2 analytically ! ! D52 D(18,12,13,16) -61.5878 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 0.012526 -0.040179 0.000875 2 6 0 -0.000751 -0.020924 1.474348 3 6 0 1.181972 -0.006711 2.160088 4 6 0 2.402910 -0.145530 1.459495 5 6 0 2.458592 -0.293805 0.053259 6 6 0 1.296683 -0.311960 -0.669482 7 1 0 1.290331 -0.462136 -1.742902 8 1 0 3.415167 -0.431993 -0.433763 9 6 0 3.665721 -0.169473 2.298146 10 8 0 3.629985 -0.068002 3.507900 11 8 0 4.749905 -0.309290 1.550692 12 6 0 6.033235 -0.350497 2.255067 13 6 0 7.118880 -0.495305 1.211193 14 1 0 6.992605 -1.418573 0.637761 15 1 0 7.117223 0.354252 0.521699 16 1 0 8.091540 -0.530915 1.712104 17 1 0 6.123590 0.573473 2.832009 18 1 0 6.001344 -1.194038 2.949700 19 1 0 1.206173 0.067938 3.240331 20 1 0 -0.958696 0.043625 1.977247 21 7 0 -1.190716 -0.789770 -0.629867 22 8 0 -2.166874 -0.941692 0.080949 23 8 0 -1.065997 -1.126370 -1.792931 24 1 0 -0.210827 1.017311 -0.279473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473659 0.000000 3 C 2.455794 1.367214 0.000000 4 C 2.802250 2.406934 1.414494 0.000000 5 C 2.459738 2.853477 2.480104 1.415128 0.000000 6 C 1.473874 2.522706 2.848299 2.404991 1.368472 7 H 2.202633 3.494604 3.930965 3.404910 2.149270 8 H 3.452592 3.934255 3.449071 2.165906 1.082276 9 C 4.317407 3.760814 2.492902 1.516114 2.551889 10 O 5.038453 4.161706 2.795196 2.389077 3.654818 11 O 4.991705 4.760012 3.632226 2.354468 2.737273 12 C 6.436352 6.093204 4.864357 3.722124 4.198720 13 C 7.223039 7.140269 6.032082 4.735438 4.806215 14 H 7.143326 7.180552 6.170437 4.833341 4.707868 15 H 7.134673 7.191234 6.167805 4.832596 4.726759 16 H 8.272823 8.111831 6.943891 5.707263 5.876912 17 H 6.762913 6.301119 5.020725 4.030412 4.680366 18 H 6.774430 6.291105 5.025891 4.033461 4.663784 19 H 3.454064 2.140854 1.083089 2.156183 3.443376 20 H 2.203710 1.083850 2.149051 3.406500 3.936172 21 N 1.551616 2.536704 3.745221 4.206498 3.745677 22 O 2.359856 2.735226 4.051145 4.839131 4.670702 23 O 2.358127 3.609968 4.683306 4.855269 4.065010 24 H 1.116587 2.048891 2.989978 3.347810 2.992580 6 7 8 9 10 6 C 0.000000 7 H 1.083892 0.000000 8 H 2.134934 2.495933 0.000000 9 C 3.799929 4.696615 2.755906 0.000000 10 O 4.791068 5.761965 3.964258 1.214528 0.000000 11 O 4.105353 4.779098 2.394712 1.324270 2.267841 12 C 5.566812 6.204141 3.753762 2.374816 2.724886 13 C 6.121155 6.534506 4.053071 3.634824 4.198790 14 H 5.947857 6.252860 3.862586 3.922409 4.622657 15 H 5.978414 6.304568 3.903372 3.917003 4.610479 16 H 7.203470 7.628778 5.146164 4.479058 4.831630 17 H 6.028553 6.735182 4.360250 2.622613 2.662026 18 H 6.000864 6.689532 4.326297 2.632374 2.683819 19 H 3.929269 5.012052 4.316080 2.644513 2.442322 20 H 3.495476 4.376462 5.016957 4.640433 4.838528 21 N 2.533185 2.738938 4.623918 5.704648 6.393843 22 O 3.599436 3.938105 5.628845 6.287404 6.790501 23 O 2.740011 2.448671 4.733954 6.327852 7.160391 24 H 2.047353 2.565904 3.907956 4.804186 5.502176 11 12 13 14 15 11 O 0.000000 12 C 1.464506 0.000000 13 C 2.400397 1.513033 0.000000 14 H 2.663392 2.162604 1.094164 0.000000 15 H 2.665203 2.162467 1.094144 1.780985 0.000000 16 H 3.352864 2.136347 1.094645 1.774770 1.774790 17 H 2.075585 1.093044 2.181726 3.088391 2.524459 18 H 2.075115 1.093203 2.181633 2.525486 3.088297 19 H 3.944010 4.944326 6.276524 6.516585 6.512560 20 H 5.735383 7.008539 8.131699 8.194842 8.211916 21 N 6.346391 7.791103 8.516197 8.304759 8.465031 22 O 7.099430 8.504004 9.364932 9.188771 9.384465 23 O 6.758117 8.208981 8.741580 8.422275 8.632198 24 H 5.451444 6.876272 7.631167 7.659262 7.401476 16 17 18 19 20 16 H 0.000000 17 H 2.519263 0.000000 18 H 2.517995 1.775638 0.000000 19 H 7.078304 4.960169 4.966962 0.000000 20 H 9.072330 7.153330 7.135799 2.506518 0.000000 21 N 9.576645 8.206223 8.043784 4.632405 2.746894 22 O 10.395406 8.865429 8.661016 4.730591 2.454891 23 O 9.823458 8.716059 8.511429 5.650031 3.949005 24 H 8.677136 7.071291 7.342254 3.911294 2.569077 21 22 23 24 21 N 0.000000 22 O 1.217055 0.000000 23 O 1.217198 2.181161 0.000000 24 H 2.085305 2.791722 2.759934 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 2.263767 -0.082230 0.462108 2 6 0 1.776509 1.287526 0.221235 3 6 0 0.432305 1.519452 0.128511 4 6 0 -0.470993 0.430947 0.129928 5 6 0 -0.039996 -0.913045 0.232468 6 6 0 1.297370 -1.186955 0.328081 7 1 0 1.674091 -2.202435 0.369356 8 1 0 -0.767205 -1.713660 0.193710 9 6 0 -1.940340 0.770359 -0.026341 10 8 0 -2.321266 1.917981 -0.140085 11 8 0 -2.699222 -0.314878 -0.019283 12 6 0 -4.141547 -0.109522 -0.168637 13 6 0 -4.801215 -1.470091 -0.114235 14 1 0 -4.443019 -2.113579 -0.923441 15 1 0 -4.608054 -1.962712 0.843452 16 1 0 -5.883011 -1.345645 -0.225936 17 1 0 -4.467210 0.549607 0.640212 18 1 0 -4.305217 0.400339 -1.121709 19 1 0 0.040217 2.522324 0.011908 20 1 0 2.503255 2.090793 0.184697 21 7 0 3.644816 -0.381057 -0.178921 22 8 0 4.328944 0.583895 -0.465385 23 8 0 3.937890 -1.555830 -0.303775 24 1 0 2.516519 -0.085610 1.549707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209465 0.2910830 0.2573078 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 854.1732634713 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= 6.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556309/Gau-26713.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= 12120300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1349 630. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1288 1237. Error on total polarization charges = 0.00553 SCF Done: E(RB3LYP) = -704.301008599 A.U. after 1 cycles NFock= 1 Conv=0.46D-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= 2.10D+02 8.25D+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= 8.64D+01 3.56D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 8.82D-01 1.74D-01. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 4.20D-03 1.03D-02. 72 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 1.06D-05 5.03D-04. 59 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 1.44D-08 1.19D-05. 14 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 1.09D-11 2.69D-07. 2 vectors produced by pass 7 Test12= 1.22D-14 1.33D-09 XBig12= 7.90D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 435 with 75 vectors. Isotropic polarizability for W= 0.000000 150.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.23617 -19.23599 -19.23079 -19.18196 -14.62667 Alpha occ. eigenvalues -- -10.36442 -10.32077 -10.31365 -10.29879 -10.29790 Alpha occ. eigenvalues -- -10.26817 -10.26672 -10.26107 -10.19012 -1.28049 Alpha occ. eigenvalues -- -1.14321 -1.11243 -1.05719 -0.95012 -0.86990 Alpha occ. eigenvalues -- -0.83500 -0.79813 -0.75536 -0.68608 -0.67993 Alpha occ. eigenvalues -- -0.65272 -0.61149 -0.59991 -0.59568 -0.57487 Alpha occ. eigenvalues -- -0.56123 -0.53671 -0.52966 -0.51862 -0.50293 Alpha occ. eigenvalues -- -0.50024 -0.49873 -0.46400 -0.45297 -0.42355 Alpha occ. eigenvalues -- -0.41604 -0.40232 -0.39779 -0.37535 -0.37477 Alpha occ. eigenvalues -- -0.36061 -0.34988 -0.34797 -0.33539 -0.32917 Alpha occ. eigenvalues -- -0.31958 Alpha virt. eigenvalues -- -0.19179 -0.10660 -0.07176 -0.03656 0.04197 Alpha virt. eigenvalues -- 0.05957 0.08934 0.10064 0.10722 0.11023 Alpha virt. eigenvalues -- 0.11968 0.14093 0.14306 0.14588 0.16186 Alpha virt. eigenvalues -- 0.16566 0.17238 0.19052 0.20525 0.20903 Alpha virt. eigenvalues -- 0.23100 0.23713 0.25049 0.26402 0.31331 Alpha virt. eigenvalues -- 0.32941 0.37716 0.41392 0.42767 0.45485 Alpha virt. eigenvalues -- 0.46879 0.48388 0.48736 0.50452 0.51265 Alpha virt. eigenvalues -- 0.51630 0.52610 0.53502 0.54378 0.55185 Alpha virt. eigenvalues -- 0.55614 0.55880 0.57676 0.58307 0.61661 Alpha virt. eigenvalues -- 0.63383 0.63906 0.65034 0.68192 0.68898 Alpha virt. eigenvalues -- 0.70299 0.72315 0.73706 0.74093 0.75864 Alpha virt. eigenvalues -- 0.78153 0.78561 0.79040 0.80292 0.80755 Alpha virt. eigenvalues -- 0.81431 0.84287 0.85676 0.87897 0.88534 Alpha virt. eigenvalues -- 0.89340 0.90097 0.91281 0.91596 0.92534 Alpha virt. eigenvalues -- 0.94729 0.95664 0.96646 0.97390 0.97691 Alpha virt. eigenvalues -- 1.00618 1.01201 1.05232 1.06388 1.08844 Alpha virt. eigenvalues -- 1.09484 1.11448 1.15322 1.20489 1.23689 Alpha virt. eigenvalues -- 1.24691 1.25732 1.28430 1.32287 1.33335 Alpha virt. eigenvalues -- 1.34434 1.37235 1.38121 1.40198 1.41450 Alpha virt. eigenvalues -- 1.42544 1.43069 1.46447 1.47507 1.47977 Alpha virt. eigenvalues -- 1.58344 1.61576 1.62183 1.65375 1.66106 Alpha virt. eigenvalues -- 1.68731 1.69584 1.70509 1.75153 1.75731 Alpha virt. eigenvalues -- 1.76324 1.78078 1.81789 1.83000 1.86618 Alpha virt. eigenvalues -- 1.87491 1.88395 1.91134 1.92767 1.93780 Alpha virt. eigenvalues -- 1.94702 1.95950 1.96540 1.97192 1.99772 Alpha virt. eigenvalues -- 1.99891 2.05268 2.07269 2.08077 2.09400 Alpha virt. eigenvalues -- 2.11297 2.13201 2.14059 2.15065 2.17065 Alpha virt. eigenvalues -- 2.24377 2.27011 2.27996 2.30031 2.31643 Alpha virt. eigenvalues -- 2.34474 2.42190 2.43952 2.44374 2.45517 Alpha virt. eigenvalues -- 2.49833 2.49995 2.54568 2.60350 2.63963 Alpha virt. eigenvalues -- 2.64921 2.66787 2.68386 2.70470 2.72641 Alpha virt. eigenvalues -- 2.79224 2.81764 2.82668 2.86106 2.91004 Alpha virt. eigenvalues -- 2.94456 3.00868 3.08511 3.13046 3.29957 Alpha virt. eigenvalues -- 3.64026 3.77541 3.84715 3.93140 4.01838 Alpha virt. eigenvalues -- 4.04726 4.11187 4.17776 4.23430 4.27486 Alpha virt. eigenvalues -- 4.38294 4.41228 4.50256 4.63755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340969 0.339426 -0.029087 -0.036380 -0.033206 0.343736 2 C 0.339426 4.986773 0.485874 -0.004222 -0.021075 -0.051584 3 C -0.029087 0.485874 4.941812 0.462121 -0.067462 -0.022543 4 C -0.036380 -0.004222 0.462121 4.962446 0.448450 0.001387 5 C -0.033206 -0.021075 -0.067462 0.448450 4.946566 0.492227 6 C 0.343736 -0.051584 -0.022543 0.001387 0.492227 4.977177 7 H -0.035456 0.003020 0.000178 0.002718 -0.018754 0.354576 8 H 0.004104 -0.000252 0.004406 -0.035635 0.368202 -0.036655 9 C 0.000184 0.005689 -0.037842 0.320249 -0.038331 0.004292 10 O -0.000013 0.000986 0.003441 -0.083656 0.003814 -0.000083 11 O -0.000007 -0.000057 0.004006 -0.094661 0.005040 0.000558 12 C 0.000000 0.000001 -0.000112 0.006826 -0.000314 -0.000006 13 C 0.000000 -0.000000 -0.000000 -0.000089 -0.000084 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000021 -0.000012 0.000000 15 H -0.000000 0.000000 0.000000 -0.000023 -0.000004 0.000000 16 H 0.000000 0.000000 -0.000000 0.000004 0.000001 0.000000 17 H 0.000000 -0.000000 0.000002 -0.000121 0.000041 0.000001 18 H -0.000000 0.000000 0.000001 -0.000165 0.000042 0.000001 19 H 0.004074 -0.034935 0.365466 -0.040126 0.004688 -0.000312 20 H -0.035502 0.356265 -0.020207 0.002882 0.000201 0.002957 21 N 0.176542 -0.027107 0.001419 -0.000038 0.001425 -0.026986 22 O -0.103729 0.008484 0.001090 -0.000010 0.000001 0.003886 23 O -0.104161 0.004174 -0.000002 -0.000009 0.001078 0.007956 24 H 0.325012 -0.016999 -0.002319 -0.000061 -0.002188 -0.017592 7 8 9 10 11 12 1 C -0.035456 0.004104 0.000184 -0.000013 -0.000007 0.000000 2 C 0.003020 -0.000252 0.005689 0.000986 -0.000057 0.000001 3 C 0.000178 0.004406 -0.037842 0.003441 0.004006 -0.000112 4 C 0.002718 -0.035635 0.320249 -0.083656 -0.094661 0.006826 5 C -0.018754 0.368202 -0.038331 0.003814 0.005040 -0.000314 6 C 0.354576 -0.036655 0.004292 -0.000083 0.000558 -0.000006 7 H 0.425471 -0.003714 -0.000074 0.000000 -0.000001 -0.000000 8 H -0.003714 0.455888 -0.008438 0.000141 0.011726 -0.000395 9 C -0.000074 -0.008438 4.279888 0.535316 0.298807 -0.015946 10 O 0.000000 0.000141 0.535316 8.062946 -0.077375 0.000943 11 O -0.000001 0.011726 0.298807 -0.077375 8.232558 0.177678 12 C -0.000000 -0.000395 -0.015946 0.000943 0.177678 4.840401 13 C -0.000000 0.000090 0.003730 0.000689 -0.040900 0.378288 14 H -0.000000 0.000110 0.000009 -0.000008 0.000191 -0.030319 15 H -0.000000 0.000080 0.000024 -0.000008 0.000230 -0.030462 16 H -0.000000 -0.000001 -0.000032 0.000010 0.002607 -0.028259 17 H -0.000000 0.000034 -0.003803 0.005276 -0.032019 0.376929 18 H -0.000000 0.000028 -0.003687 0.004823 -0.031977 0.377407 19 H 0.000008 -0.000069 -0.007654 0.014990 0.000321 -0.000013 20 H -0.000073 0.000008 -0.000074 0.000002 0.000000 -0.000000 21 N -0.004234 -0.000032 0.000002 0.000000 -0.000000 0.000000 22 O 0.000129 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 O 0.011174 0.000001 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000069 -0.000120 -0.000004 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000001 4 C -0.000089 -0.000021 -0.000023 0.000004 -0.000121 -0.000165 5 C -0.000084 -0.000012 -0.000004 0.000001 0.000041 0.000042 6 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000001 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H 0.000090 0.000110 0.000080 -0.000001 0.000034 0.000028 9 C 0.003730 0.000009 0.000024 -0.000032 -0.003803 -0.003687 10 O 0.000689 -0.000008 -0.000008 0.000010 0.005276 0.004823 11 O -0.040900 0.000191 0.000230 0.002607 -0.032019 -0.031977 12 C 0.378288 -0.030319 -0.030462 -0.028259 0.376929 0.377407 13 C 5.078160 0.376132 0.376275 0.369694 -0.035569 -0.035647 14 H 0.376132 0.533687 -0.029157 -0.024691 0.004469 -0.005086 15 H 0.376275 -0.029157 0.533714 -0.024683 -0.005121 0.004474 16 H 0.369694 -0.024691 -0.024683 0.529164 -0.000459 -0.000468 17 H -0.035569 0.004469 -0.005121 -0.000459 0.540448 -0.039658 18 H -0.035647 -0.005086 0.004474 -0.000468 -0.039658 0.540199 19 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 N -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.004074 -0.035502 0.176542 -0.103729 -0.104161 0.325012 2 C -0.034935 0.356265 -0.027107 0.008484 0.004174 -0.016999 3 C 0.365466 -0.020207 0.001419 0.001090 -0.000002 -0.002319 4 C -0.040126 0.002882 -0.000038 -0.000010 -0.000009 -0.000061 5 C 0.004688 0.000201 0.001425 0.000001 0.001078 -0.002188 6 C -0.000312 0.002957 -0.026986 0.003886 0.007956 -0.017592 7 H 0.000008 -0.000073 -0.004234 0.000129 0.011174 0.000069 8 H -0.000069 0.000008 -0.000032 0.000000 0.000001 -0.000120 9 C -0.007654 -0.000074 0.000002 -0.000000 -0.000000 -0.000004 10 O 0.014990 0.000002 0.000000 0.000000 -0.000000 0.000000 11 O 0.000321 0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000013 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.460981 -0.003607 -0.000032 0.000001 0.000000 -0.000123 20 H -0.003607 0.426164 -0.004034 0.010560 0.000119 0.000087 21 N -0.000032 -0.004034 5.759329 0.317725 0.313487 -0.020295 22 O 0.000001 0.010560 0.317725 8.191007 -0.088098 -0.000712 23 O 0.000000 0.000119 0.313487 -0.088098 8.195039 -0.000756 24 H -0.000123 0.000087 -0.020295 -0.000712 -0.000756 0.379188 Mulliken charges: 1 1 C -0.156507 2 C -0.034460 3 C -0.090241 4 C 0.088133 5 C -0.090345 6 C -0.032995 7 H 0.264964 8 H 0.240494 9 C 0.667695 10 O -0.472233 11 O -0.456724 12 C -0.052647 13 C -0.470769 14 H 0.174697 15 H 0.174664 16 H 0.177113 17 H 0.189550 18 H 0.189714 19 H 0.236344 20 H 0.264252 21 N 0.512829 22 O -0.340336 23 O -0.340001 24 H 0.356811 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.200304 2 C 0.229791 3 C 0.146103 4 C 0.088133 5 C 0.150149 6 C 0.231969 9 C 0.667695 10 O -0.472233 11 O -0.456724 12 C 0.326618 13 C 0.055705 21 N 0.512829 22 O -0.340336 23 O -0.340001 APT charges: 1 1 C -0.342826 2 C 0.289515 3 C -0.472917 4 C 0.704126 5 C -0.477850 6 C 0.297636 7 H 0.151117 8 H 0.142272 9 C 1.351800 10 O -0.833768 11 O -1.121104 12 C 0.730266 13 C 0.028435 14 H -0.000776 15 H -0.000955 16 H 0.001797 17 H -0.049934 18 H -0.050231 19 H 0.146959 20 H 0.151856 21 N 1.702835 22 O -0.803896 23 O -0.804444 24 H 0.260088 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082738 2 C 0.441371 3 C -0.325958 4 C 0.704126 5 C -0.335579 6 C 0.448753 9 C 1.351800 10 O -0.833768 11 O -1.121104 12 C 0.630101 13 C 0.028501 21 N 1.702835 22 O -0.803896 23 O -0.804444 Electronic spatial extent (au): = 3985.6156 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0692 Y= -1.0583 Z= 2.9160 Tot= 3.1029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1924 YY= -72.1951 ZZ= -73.2403 XY= 9.8586 XZ= 8.6754 YZ= -0.1762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6836 YY= -4.3192 ZZ= -5.3644 XY= 9.8586 XZ= 8.6754 YZ= -0.1762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -129.7516 YYY= -4.0001 ZZZ= 0.4791 XYY= 18.4168 XXY= -9.8602 XXZ= 22.8769 XZZ= 9.5230 YZZ= -0.5321 YYZ= 3.4085 XYZ= -2.7865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3855.6134 YYYY= -628.7635 ZZZZ= -107.0752 XXXY= 92.8854 XXXZ= 108.9792 YYYX= 35.9253 YYYZ= -2.0331 ZZZX= 3.5199 ZZZY= -1.0640 XXYY= -829.6719 XXZZ= -666.8780 YYZZ= -130.1431 XXYZ= 1.8161 YYXZ= 2.9886 ZZXY= -11.0630 N-N= 8.541732634713D+02 E-N=-3.333896880779D+03 KE= 6.978176797378D+02 Exact polarizability: 215.907 -2.506 162.862 2.086 -4.376 72.193 Approx polarizability: 238.866 -2.901 237.428 2.459 -8.686 89.626 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0009 -0.0007 6.0498 11.9926 16.7653 Low frequencies --- 33.8269 44.4993 57.5779 Diagonal vibrational polarizability: 63.4518308 55.6005827 103.9478383 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 -- 29.3517 44.4770 57.4209 Red. masses -- 4.6198 7.6239 6.5351 Frc consts -- 0.0023 0.0089 0.0127 IR Inten -- 1.3243 0.4899 8.5778 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.01 -0.05 -0.02 -0.03 0.01 -0.12 2 6 0.01 0.02 -0.13 -0.01 -0.02 0.15 -0.01 -0.00 -0.21 3 6 0.00 0.02 -0.10 -0.01 -0.02 0.15 -0.01 -0.01 -0.23 4 6 0.00 0.02 0.04 -0.00 -0.02 -0.03 -0.02 -0.00 -0.17 5 6 0.00 0.03 0.15 0.00 -0.03 -0.21 -0.01 -0.00 -0.19 6 6 0.00 0.04 0.13 0.00 -0.04 -0.20 -0.01 0.00 -0.16 7 1 0.00 0.04 0.21 0.02 -0.04 -0.34 -0.01 0.00 -0.14 8 1 -0.00 0.03 0.25 0.01 -0.03 -0.36 -0.01 -0.00 -0.19 9 6 -0.01 0.01 0.09 0.00 -0.00 -0.01 -0.03 0.00 -0.00 10 8 -0.03 0.02 0.24 0.01 0.00 0.02 -0.06 0.02 0.24 11 8 0.01 -0.00 -0.03 -0.01 0.01 -0.04 -0.02 -0.01 -0.11 12 6 0.01 -0.01 -0.00 -0.01 0.03 -0.01 -0.05 0.01 0.15 13 6 0.05 -0.04 -0.27 -0.05 0.05 0.08 -0.03 0.00 0.10 14 1 0.07 0.12 -0.39 -0.08 0.00 0.11 -0.17 0.09 -0.03 15 1 0.06 -0.22 -0.36 -0.03 0.10 0.10 0.13 -0.11 0.02 16 1 0.04 -0.05 -0.24 -0.04 0.08 0.10 -0.05 0.01 0.30 17 1 -0.01 -0.17 0.12 0.03 0.08 -0.03 0.08 -0.08 0.27 18 1 0.00 0.16 0.09 -0.02 -0.01 -0.03 -0.20 0.11 0.23 19 1 0.00 0.01 -0.17 -0.01 -0.00 0.29 -0.01 -0.01 -0.25 20 1 0.01 0.02 -0.24 -0.02 -0.00 0.29 -0.01 -0.01 -0.22 21 7 -0.01 -0.03 -0.03 0.01 0.01 0.02 0.06 -0.00 0.11 22 8 -0.04 -0.06 -0.20 -0.16 0.03 -0.32 0.13 -0.01 0.25 23 8 -0.00 -0.04 0.13 0.21 0.02 0.39 0.07 -0.01 0.14 24 1 0.05 0.15 -0.02 -0.07 -0.19 -0.00 -0.18 0.06 -0.08 4 5 6 A A A Frequencies -- 67.4150 91.2505 123.1525 Red. masses -- 3.2220 4.2480 2.5824 Frc consts -- 0.0086 0.0208 0.0231 IR Inten -- 0.5871 0.0797 8.2193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.04 -0.01 -0.00 -0.01 -0.00 -0.11 2 6 -0.00 -0.01 -0.01 0.02 0.03 0.06 -0.00 0.00 -0.10 3 6 -0.00 -0.01 -0.01 0.03 0.09 0.05 -0.01 0.01 0.00 4 6 -0.00 -0.01 -0.02 -0.01 0.12 -0.02 -0.02 0.01 0.07 5 6 -0.00 -0.01 -0.05 -0.06 0.10 -0.09 -0.01 0.01 -0.01 6 6 -0.00 -0.01 -0.06 -0.08 0.04 -0.07 -0.01 0.00 -0.11 7 1 0.00 -0.01 -0.08 -0.12 0.02 -0.12 -0.01 0.00 -0.16 8 1 -0.00 -0.01 -0.07 -0.09 0.14 -0.15 -0.02 0.01 0.01 9 6 -0.00 -0.00 -0.00 -0.01 0.12 -0.02 -0.03 0.01 0.12 10 8 0.01 -0.01 -0.18 -0.05 0.10 -0.02 -0.02 0.01 0.02 11 8 -0.03 0.02 0.21 0.06 0.08 -0.00 -0.03 0.02 0.19 12 6 -0.03 0.02 0.22 0.04 -0.11 0.02 -0.00 -0.02 -0.14 13 6 0.00 -0.01 -0.17 0.25 -0.22 0.04 -0.00 -0.01 -0.04 14 1 0.02 0.24 -0.36 0.35 -0.16 0.03 0.26 -0.19 0.23 15 1 0.01 -0.29 -0.32 0.36 -0.18 0.04 -0.31 0.21 0.14 16 1 0.00 0.00 -0.14 0.23 -0.41 0.07 0.03 -0.05 -0.41 17 1 -0.06 -0.21 0.40 -0.04 -0.16 0.03 -0.18 0.13 -0.34 18 1 -0.02 0.29 0.36 -0.06 -0.14 0.03 0.21 -0.20 -0.27 19 1 -0.00 -0.00 0.00 0.07 0.12 0.11 -0.01 0.01 0.03 20 1 -0.00 -0.00 0.01 0.06 -0.00 0.11 -0.00 -0.00 -0.14 21 7 0.01 0.00 0.01 -0.05 -0.07 0.01 0.03 -0.01 -0.00 22 8 0.01 0.01 0.02 -0.01 -0.11 -0.00 0.06 -0.01 0.04 23 8 0.03 0.01 0.03 -0.11 -0.09 0.03 0.04 -0.01 0.04 24 1 -0.04 -0.03 -0.02 -0.06 -0.07 0.00 -0.07 0.01 -0.09 7 8 9 A A A Frequencies -- 194.8606 211.7270 262.1312 Red. masses -- 5.9875 3.4106 1.8987 Frc consts -- 0.1340 0.0901 0.0769 IR Inten -- 15.8993 2.2636 1.5219 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.00 -0.04 -0.16 -0.04 0.00 -0.02 2 6 0.01 0.16 0.04 -0.01 -0.03 -0.07 -0.01 0.01 -0.05 3 6 -0.02 0.12 0.17 -0.03 -0.01 0.15 -0.01 0.01 -0.03 4 6 0.01 0.07 0.05 -0.05 0.01 0.17 0.02 -0.01 0.02 5 6 0.08 0.10 -0.06 -0.05 0.01 0.19 -0.01 -0.01 -0.02 6 6 0.08 0.15 -0.06 -0.03 -0.02 -0.06 -0.02 -0.01 -0.04 7 1 0.12 0.17 -0.13 -0.04 -0.03 -0.15 0.01 -0.01 -0.07 8 1 0.12 0.06 -0.14 -0.06 0.02 0.29 -0.02 -0.00 -0.03 9 6 -0.02 -0.09 -0.00 -0.04 0.04 0.00 0.05 -0.02 0.05 10 8 -0.14 -0.13 -0.04 -0.01 0.04 -0.09 0.03 -0.03 0.00 11 8 0.03 -0.14 -0.03 -0.05 0.04 -0.11 0.07 -0.03 0.09 12 6 0.03 -0.05 0.01 -0.06 -0.00 -0.02 0.10 0.01 -0.08 13 6 -0.18 0.05 -0.01 0.01 -0.04 0.02 0.04 0.05 -0.00 14 1 -0.40 0.04 -0.10 -0.28 0.09 -0.21 -0.39 0.13 -0.26 15 1 -0.18 -0.05 -0.07 0.41 -0.16 -0.13 0.46 -0.09 -0.16 16 1 -0.17 0.27 0.11 -0.04 -0.07 0.47 -0.00 0.14 0.54 17 1 0.12 -0.04 0.04 -0.02 -0.04 0.02 0.05 0.09 -0.18 18 1 0.05 0.00 0.04 -0.16 0.01 0.01 0.22 -0.07 -0.14 19 1 -0.06 0.12 0.29 -0.01 0.00 0.20 -0.03 -0.00 -0.04 20 1 -0.02 0.20 0.07 -0.00 -0.04 -0.17 0.00 -0.01 -0.07 21 7 0.04 -0.03 -0.02 0.07 -0.01 -0.04 -0.07 0.01 0.02 22 8 0.22 -0.17 -0.05 0.08 0.01 0.03 -0.07 0.02 0.02 23 8 -0.17 -0.09 0.05 0.13 -0.00 0.02 -0.07 0.01 0.02 24 1 0.06 0.15 -0.04 -0.04 -0.03 -0.14 -0.09 0.01 -0.01 10 11 12 A A A Frequencies -- 276.8925 278.5839 344.6107 Red. masses -- 3.1098 4.4870 2.8643 Frc consts -- 0.1405 0.2052 0.2004 IR Inten -- 1.8320 6.5288 4.5875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.09 -0.04 0.10 -0.10 0.00 0.01 -0.01 2 6 0.01 -0.02 -0.05 -0.10 0.07 -0.10 0.01 0.04 0.16 3 6 0.02 0.05 0.02 -0.12 -0.06 0.12 0.03 -0.01 -0.19 4 6 0.02 0.06 0.06 -0.00 -0.14 0.07 0.01 -0.01 0.01 5 6 -0.06 0.05 0.10 0.04 -0.13 -0.00 -0.01 0.01 0.20 6 6 -0.07 -0.03 -0.07 0.06 0.01 -0.05 0.02 0.02 -0.19 7 1 -0.10 -0.04 -0.14 0.19 0.06 -0.07 0.06 0.02 -0.54 8 1 -0.12 0.10 0.16 0.09 -0.18 -0.03 -0.02 0.01 0.34 9 6 0.05 -0.02 -0.02 0.06 -0.05 -0.00 0.02 -0.01 0.00 10 8 -0.08 -0.07 -0.03 0.24 0.01 -0.01 0.08 0.01 0.01 11 8 0.15 -0.09 -0.09 -0.02 0.03 -0.09 -0.02 0.00 -0.01 12 6 0.16 0.01 0.10 -0.02 0.07 0.05 -0.03 -0.03 -0.00 13 6 0.02 0.08 0.00 0.12 0.01 0.01 -0.05 -0.04 -0.00 14 1 0.25 -0.02 0.19 0.42 0.00 0.15 -0.06 -0.04 -0.00 15 1 -0.40 0.14 0.11 -0.03 0.11 0.10 -0.07 -0.04 0.00 16 1 0.08 0.19 -0.43 0.13 -0.17 -0.26 -0.04 -0.01 -0.00 17 1 0.30 -0.05 0.20 0.04 -0.00 0.13 -0.04 -0.04 -0.00 18 1 0.09 0.13 0.17 -0.11 0.13 0.10 -0.04 -0.04 -0.00 19 1 0.05 0.06 0.02 -0.26 -0.11 0.20 0.03 -0.03 -0.33 20 1 0.07 -0.07 -0.08 -0.15 0.12 -0.20 -0.01 0.08 0.49 21 7 -0.06 -0.01 0.00 -0.08 0.05 0.01 -0.01 0.03 0.01 22 8 -0.10 0.04 0.05 0.03 -0.02 0.01 0.03 -0.01 -0.01 23 8 0.01 0.01 0.02 -0.19 0.01 0.07 -0.07 0.01 0.03 24 1 -0.13 -0.07 -0.07 -0.11 0.18 -0.08 -0.06 -0.21 0.01 13 14 15 A A A Frequencies -- 363.3533 435.3587 470.4511 Red. masses -- 3.9564 4.6273 6.4823 Frc consts -- 0.3078 0.5167 0.8453 IR Inten -- 18.3231 6.0354 2.9625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 0.11 -0.01 0.10 -0.03 0.07 -0.13 2 6 -0.08 0.00 0.10 0.15 -0.03 -0.11 -0.00 0.18 0.03 3 6 -0.08 -0.06 -0.06 0.14 0.00 -0.02 -0.01 0.16 0.02 4 6 -0.06 -0.06 -0.04 0.06 0.03 0.18 0.05 0.06 -0.14 5 6 -0.02 -0.05 0.05 0.15 0.03 -0.02 0.01 0.12 0.04 6 6 0.00 0.00 -0.01 0.14 0.01 -0.11 -0.00 0.12 0.04 7 1 0.03 0.01 -0.06 0.16 0.01 -0.37 0.01 0.13 0.08 8 1 0.01 -0.09 0.10 0.17 0.01 -0.19 -0.01 0.14 0.17 9 6 -0.06 -0.04 -0.01 -0.05 -0.04 0.08 0.04 -0.18 -0.06 10 8 -0.21 -0.09 -0.00 -0.11 -0.08 -0.05 0.16 -0.14 0.06 11 8 -0.03 -0.02 0.02 -0.11 0.00 -0.07 -0.11 -0.08 0.04 12 6 0.05 0.19 -0.02 -0.15 0.10 -0.01 -0.13 0.09 -0.03 13 6 0.25 0.14 0.01 0.05 0.01 0.01 0.05 0.01 0.00 14 1 0.41 0.22 0.02 0.21 0.07 0.03 0.20 0.09 0.01 15 1 0.43 0.21 0.01 0.17 0.08 0.02 0.23 0.08 -0.00 16 1 0.21 -0.15 0.05 0.02 -0.25 0.00 0.02 -0.27 0.04 17 1 0.07 0.21 -0.03 -0.10 0.06 0.04 -0.13 0.11 -0.04 18 1 0.10 0.19 -0.03 -0.19 0.12 0.01 -0.05 0.06 -0.05 19 1 -0.11 -0.07 -0.08 0.21 0.01 -0.18 -0.08 0.16 0.23 20 1 -0.14 0.06 0.26 0.19 -0.08 -0.34 -0.01 0.20 0.36 21 7 0.06 0.01 -0.02 -0.05 -0.02 0.11 -0.05 -0.17 -0.05 22 8 0.10 -0.03 -0.04 -0.15 0.03 0.02 -0.20 -0.04 0.12 23 8 0.02 -0.00 -0.00 -0.08 -0.01 -0.02 0.20 -0.12 -0.05 24 1 0.04 -0.05 0.00 -0.02 0.02 0.13 -0.01 0.12 -0.13 16 17 18 A A A Frequencies -- 489.6197 513.1844 603.4178 Red. masses -- 4.9070 5.0257 7.0140 Frc consts -- 0.6931 0.7798 1.5047 IR Inten -- 5.3682 2.9152 7.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.22 -0.08 -0.07 0.09 -0.03 -0.15 0.01 2 6 -0.14 0.07 -0.02 0.01 -0.09 0.01 -0.31 -0.16 0.02 3 6 -0.15 0.01 -0.12 0.05 0.12 -0.03 -0.25 0.26 -0.03 4 6 -0.11 -0.01 0.23 0.00 0.13 0.08 0.02 0.14 -0.02 5 6 -0.05 0.00 -0.08 -0.13 0.12 -0.08 0.32 0.15 0.04 6 6 -0.04 0.11 -0.04 -0.19 -0.06 0.02 0.23 -0.26 -0.01 7 1 0.03 0.12 -0.39 -0.35 -0.11 0.15 0.06 -0.32 -0.03 8 1 0.02 -0.05 -0.38 -0.27 0.25 -0.15 0.22 0.25 0.10 9 6 -0.01 0.01 0.13 0.03 -0.16 0.07 -0.01 0.01 -0.02 10 8 0.09 0.03 -0.05 0.18 -0.13 0.00 0.02 0.03 0.01 11 8 0.05 -0.02 -0.07 -0.07 -0.11 -0.03 0.01 0.02 0.01 12 6 0.08 -0.03 0.02 -0.09 0.06 -0.01 -0.00 -0.00 0.00 13 6 0.00 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 14 1 -0.04 -0.02 0.01 0.17 0.06 0.02 -0.01 -0.00 -0.00 15 1 -0.07 -0.01 0.01 0.16 0.07 0.01 -0.01 -0.01 -0.00 16 1 0.02 0.11 -0.03 0.01 -0.21 0.01 -0.00 0.01 -0.00 17 1 0.14 -0.06 0.07 -0.03 0.05 0.02 -0.01 -0.00 -0.00 18 1 0.02 0.02 0.05 -0.08 0.08 -0.00 0.00 -0.01 -0.00 19 1 -0.20 -0.05 -0.38 0.17 0.15 -0.18 -0.11 0.30 -0.09 20 1 -0.21 0.13 -0.14 0.15 -0.21 -0.23 -0.18 -0.27 0.03 21 7 0.07 -0.10 0.06 0.05 0.10 -0.01 0.00 -0.00 0.02 22 8 -0.03 -0.07 -0.02 0.18 0.01 -0.08 0.01 -0.02 -0.01 23 8 0.18 -0.07 -0.11 -0.05 0.09 0.02 -0.02 -0.01 -0.00 24 1 0.04 0.12 0.19 -0.02 -0.19 0.06 -0.02 0.05 0.01 19 20 21 A A A Frequencies -- 612.9785 672.5816 697.7554 Red. masses -- 5.3670 3.2565 4.7025 Frc consts -- 1.1882 0.8679 1.3489 IR Inten -- 5.1235 72.4610 25.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.14 -0.11 0.02 -0.09 0.17 -0.04 -0.13 2 6 -0.01 -0.04 -0.13 0.03 0.12 -0.00 -0.02 -0.17 0.01 3 6 -0.03 -0.01 0.16 0.02 0.07 -0.04 -0.03 -0.16 -0.03 4 6 -0.03 -0.00 -0.16 0.09 -0.02 -0.01 -0.17 0.03 -0.06 5 6 -0.06 0.04 0.15 -0.00 -0.09 -0.04 0.03 0.18 -0.05 6 6 -0.03 0.04 -0.13 -0.01 -0.12 0.01 0.03 0.17 -0.01 7 1 -0.04 0.03 -0.39 0.06 -0.09 0.43 -0.21 0.11 0.41 8 1 -0.04 0.02 0.14 -0.11 -0.02 0.27 0.14 0.07 0.33 9 6 0.01 -0.03 -0.27 0.02 0.03 0.18 -0.10 -0.01 0.17 10 8 0.02 0.00 0.09 -0.04 -0.02 -0.06 0.09 0.03 -0.05 11 8 -0.01 -0.02 0.09 0.01 0.04 -0.05 -0.01 -0.09 -0.04 12 6 0.01 -0.00 0.00 -0.03 0.01 -0.01 0.06 -0.02 0.00 13 6 0.01 0.01 -0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 14 1 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.02 0.01 0.01 15 1 0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.03 0.05 0.01 16 1 0.01 0.01 0.01 -0.02 -0.03 0.00 0.03 0.06 0.00 17 1 -0.05 0.05 -0.06 -0.01 -0.03 0.03 0.11 -0.04 0.04 18 1 0.10 -0.05 -0.04 -0.08 0.04 0.02 0.04 0.03 0.03 19 1 0.00 0.00 0.17 -0.11 0.05 0.24 0.15 -0.06 0.30 20 1 -0.01 -0.05 -0.42 0.08 0.10 0.40 -0.19 -0.01 0.36 21 7 0.11 0.01 0.30 0.06 0.00 0.21 0.10 -0.01 0.12 22 8 -0.01 -0.03 -0.12 0.00 -0.04 -0.08 -0.06 0.07 -0.02 23 8 -0.00 0.02 -0.12 0.02 0.03 -0.09 -0.09 -0.05 -0.01 24 1 -0.42 0.07 0.24 -0.51 0.09 0.02 -0.13 -0.00 -0.04 22 23 24 A A A Frequencies -- 780.4401 811.6010 820.3184 Red. masses -- 1.2340 3.2720 1.3274 Frc consts -- 0.4428 1.2698 0.5263 IR Inten -- 2.2836 77.5118 29.2088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 -0.01 -0.16 0.01 -0.00 -0.03 2 6 0.00 -0.04 -0.09 -0.00 0.03 0.07 -0.01 0.02 0.02 3 6 0.02 -0.01 -0.03 -0.01 0.00 -0.06 -0.01 0.01 -0.01 4 6 0.00 0.01 -0.00 -0.00 0.01 0.21 0.01 -0.00 0.04 5 6 -0.02 0.00 0.03 -0.01 -0.00 -0.05 -0.01 -0.01 -0.01 6 6 -0.02 -0.02 0.08 -0.02 -0.02 0.08 -0.01 -0.01 0.02 7 1 0.01 -0.04 -0.51 -0.04 -0.03 0.10 -0.02 -0.01 0.00 8 1 -0.01 0.02 -0.35 -0.02 0.01 -0.34 -0.02 0.00 -0.09 9 6 0.00 -0.00 0.01 0.05 -0.02 -0.19 0.02 -0.00 -0.05 10 8 0.00 -0.00 -0.00 -0.01 -0.01 0.05 -0.01 -0.01 0.01 11 8 0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 0.02 0.03 12 6 -0.00 0.00 -0.00 -0.01 0.01 0.06 0.00 -0.00 -0.07 13 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.00 -0.01 -0.04 14 1 0.00 -0.00 0.00 0.10 0.27 -0.15 -0.16 -0.39 0.20 15 1 0.01 0.01 0.00 -0.10 -0.31 -0.12 0.11 0.41 0.16 16 1 -0.00 -0.01 0.00 0.01 -0.01 -0.13 -0.02 0.01 0.18 17 1 0.00 -0.01 0.01 -0.00 0.32 -0.20 -0.05 -0.43 0.26 18 1 -0.00 0.01 0.00 0.00 -0.35 -0.14 -0.01 0.47 0.18 19 1 0.02 0.04 0.37 -0.02 -0.03 -0.31 -0.02 -0.00 -0.09 20 1 -0.02 0.01 0.53 -0.02 0.05 0.15 -0.01 0.02 -0.01 21 7 0.00 0.01 0.00 0.15 -0.02 0.07 0.06 -0.01 0.01 22 8 0.01 0.01 -0.01 -0.04 0.11 -0.02 -0.01 0.05 -0.00 23 8 -0.01 0.01 0.00 -0.07 -0.09 -0.01 -0.03 -0.04 0.00 24 1 0.08 0.40 -0.01 -0.08 0.03 -0.13 0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 830.6992 862.8226 876.5008 Red. masses -- 5.5280 8.0720 2.9769 Frc consts -- 2.2475 3.5406 1.3475 IR Inten -- 85.3652 28.5083 22.5401 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 0.17 -0.05 0.01 -0.05 -0.01 0.01 -0.01 2 6 -0.05 0.04 -0.07 -0.13 -0.23 0.03 -0.04 -0.04 0.01 3 6 -0.06 0.09 0.05 -0.04 -0.14 -0.01 -0.02 -0.04 0.00 4 6 0.09 -0.02 -0.18 0.09 -0.02 0.02 0.02 0.00 0.00 5 6 -0.08 -0.07 0.05 0.02 0.14 -0.02 -0.00 -0.01 -0.00 6 6 -0.05 -0.03 -0.08 -0.02 0.25 0.00 -0.00 0.04 -0.00 7 1 -0.11 -0.06 -0.16 -0.07 0.25 0.06 0.02 0.05 0.02 8 1 -0.19 0.01 0.27 0.06 0.11 0.00 0.02 -0.02 0.02 9 6 0.10 0.00 0.19 0.34 -0.06 0.02 0.06 0.07 0.00 10 8 -0.03 -0.08 -0.04 -0.09 -0.27 0.01 -0.02 0.07 -0.01 11 8 0.03 0.09 -0.05 0.08 0.35 -0.01 0.22 -0.13 0.03 12 6 -0.03 0.02 0.02 -0.05 0.06 -0.01 -0.17 0.11 -0.03 13 6 -0.02 -0.03 0.02 -0.05 -0.12 0.00 -0.14 -0.04 -0.01 14 1 0.01 0.10 -0.08 -0.20 -0.18 -0.01 0.26 0.10 0.05 15 1 -0.09 -0.20 -0.06 -0.19 -0.16 0.01 0.26 0.09 -0.02 16 1 -0.01 -0.02 -0.07 -0.03 0.07 -0.00 -0.22 -0.74 0.04 17 1 -0.03 0.16 -0.10 -0.19 0.00 -0.02 0.09 0.18 0.01 18 1 -0.07 -0.16 -0.07 -0.18 0.03 -0.01 0.09 0.17 -0.03 19 1 -0.19 0.06 0.24 0.01 -0.14 -0.01 -0.03 -0.05 -0.03 20 1 -0.09 0.08 -0.23 -0.18 -0.19 0.07 -0.07 -0.02 -0.01 21 7 0.22 -0.05 -0.10 -0.06 0.01 0.02 0.01 -0.00 -0.00 22 8 -0.04 0.22 0.02 0.01 -0.08 -0.00 -0.00 0.00 -0.00 23 8 -0.11 -0.19 0.05 0.04 0.07 -0.02 0.00 -0.00 -0.00 24 1 0.42 -0.08 0.05 -0.20 0.04 0.01 -0.02 0.02 -0.00 28 29 30 A A A Frequencies -- 907.3506 938.8926 994.2740 Red. masses -- 1.9157 3.0900 1.1938 Frc consts -- 0.9292 1.6049 0.6954 IR Inten -- 56.7220 120.2087 12.5288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.12 0.29 -0.06 -0.05 -0.01 -0.01 0.01 2 6 0.00 0.01 -0.10 0.00 0.15 0.00 0.00 0.02 0.00 3 6 -0.00 -0.00 -0.06 -0.06 -0.05 0.01 -0.01 -0.00 -0.09 4 6 -0.01 0.01 0.13 -0.02 0.00 -0.03 -0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.08 -0.04 0.07 0.01 0.02 0.02 0.08 6 6 -0.00 -0.02 -0.09 -0.05 -0.14 0.01 0.01 0.01 -0.02 7 1 -0.13 -0.05 0.37 -0.43 -0.29 -0.07 -0.01 0.02 0.22 8 1 -0.08 0.04 0.56 -0.15 0.17 -0.20 0.10 -0.03 -0.54 9 6 0.02 -0.01 -0.12 0.04 -0.01 0.02 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.03 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 11 8 0.01 0.01 0.02 0.04 0.04 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 14 1 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 16 1 -0.01 -0.01 0.01 -0.02 -0.06 0.00 -0.00 -0.01 -0.00 17 1 -0.01 -0.01 0.01 0.00 0.03 -0.00 0.01 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.03 -0.00 0.00 0.00 0.00 19 1 -0.08 0.03 0.49 -0.22 -0.13 -0.17 -0.12 0.03 0.56 20 1 -0.09 0.12 0.38 -0.28 0.41 -0.11 -0.00 0.02 -0.17 21 7 -0.02 0.00 -0.04 -0.09 0.02 0.08 0.00 0.00 -0.01 22 8 0.00 -0.00 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.01 0.06 -0.01 -0.00 -0.00 0.00 24 1 0.11 0.01 0.08 0.30 -0.05 -0.06 -0.12 -0.52 0.03 31 32 33 A A A Frequencies -- 1009.3298 1026.8969 1041.4094 Red. masses -- 3.7913 2.7042 1.4314 Frc consts -- 2.2756 1.6801 0.9146 IR Inten -- 1.2011 85.5058 13.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.04 -0.08 -0.03 0.00 0.01 0.04 -0.00 0.03 2 6 -0.06 -0.11 0.05 0.03 0.02 -0.01 -0.01 -0.03 -0.08 3 6 -0.03 0.26 -0.07 0.01 0.01 0.01 -0.00 0.06 0.08 4 6 -0.00 -0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.02 5 6 -0.12 -0.23 -0.03 0.01 0.01 -0.00 -0.02 -0.05 0.08 6 6 -0.01 0.13 0.03 0.01 -0.02 0.00 0.00 0.03 -0.09 7 1 0.18 0.20 -0.11 0.02 -0.02 -0.02 -0.06 0.03 0.51 8 1 0.03 -0.39 0.14 0.03 -0.01 0.02 0.07 -0.11 -0.44 9 6 0.01 -0.00 -0.01 -0.03 -0.02 -0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 11 8 -0.01 0.00 0.00 -0.11 0.06 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.01 0.00 0.25 0.13 0.01 0.00 -0.00 -0.00 13 6 -0.01 -0.01 -0.00 -0.15 -0.15 -0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 0.09 -0.13 0.08 0.00 0.00 -0.00 15 1 0.01 -0.01 -0.00 0.10 -0.14 -0.04 -0.00 -0.00 -0.00 16 1 -0.02 -0.06 0.00 -0.20 -0.58 0.03 0.00 0.00 -0.00 17 1 0.03 0.02 -0.00 0.36 0.25 -0.03 0.00 -0.00 0.00 18 1 0.03 0.02 0.01 0.35 0.26 0.05 -0.00 0.00 0.00 19 1 0.17 0.38 0.25 0.05 0.02 -0.03 0.11 0.04 -0.46 20 1 0.08 -0.26 -0.14 0.06 -0.00 0.03 -0.06 0.04 0.49 21 7 -0.03 0.01 0.09 0.00 -0.00 -0.01 -0.01 0.00 -0.02 22 8 -0.02 -0.05 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.00 0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.34 -0.13 -0.11 -0.04 -0.00 0.01 -0.10 0.03 0.06 34 35 36 A A A Frequencies -- 1072.5681 1131.8834 1138.6484 Red. masses -- 1.3810 2.6590 1.2932 Frc consts -- 0.9360 2.0071 0.9879 IR Inten -- 43.8855 145.8564 9.5813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.00 0.01 -0.00 -0.01 0.01 0.08 -0.00 2 6 -0.01 -0.03 0.11 -0.06 -0.04 -0.01 -0.06 -0.04 -0.00 3 6 0.01 -0.03 -0.05 -0.00 -0.02 0.00 0.04 -0.04 0.00 4 6 0.00 0.02 0.00 0.21 -0.04 0.02 0.01 0.05 -0.00 5 6 -0.02 -0.01 0.05 0.01 0.03 -0.00 -0.05 -0.02 -0.00 6 6 -0.00 -0.04 -0.10 -0.03 0.06 -0.01 0.03 -0.06 0.01 7 1 -0.10 -0.06 0.31 -0.10 0.04 0.02 0.49 0.10 0.03 8 1 -0.06 0.04 -0.20 -0.21 0.23 -0.03 -0.35 0.25 -0.04 9 6 0.00 0.00 -0.00 0.05 0.05 0.00 0.01 0.00 0.00 10 8 0.00 -0.00 0.00 -0.03 0.04 -0.00 0.00 -0.00 0.00 11 8 -0.01 -0.00 -0.00 -0.12 -0.02 -0.01 -0.01 -0.01 -0.00 12 6 0.01 0.00 0.00 0.08 -0.18 0.02 0.01 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.07 0.14 -0.02 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.35 0.25 0.07 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 0.36 0.24 -0.05 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.12 -0.36 0.02 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.03 -0.17 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.02 -0.17 0.03 -0.01 0.00 0.00 19 1 0.08 0.03 0.21 -0.30 -0.14 -0.02 0.46 0.12 0.04 20 1 0.07 -0.11 -0.31 -0.11 -0.00 0.03 -0.44 0.30 -0.06 21 7 -0.00 -0.01 0.00 0.01 -0.00 0.02 0.00 0.00 -0.00 22 8 -0.01 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 23 8 0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.00 24 1 0.15 0.79 -0.03 0.17 -0.04 -0.05 -0.04 -0.16 0.01 37 38 39 A A A Frequencies -- 1150.7655 1156.5225 1184.4423 Red. masses -- 1.5746 2.3193 1.5195 Frc consts -- 1.2286 1.8277 1.2560 IR Inten -- 107.2555 26.0844 8.7059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.02 0.10 -0.02 0.01 0.00 -0.00 -0.00 2 6 -0.01 -0.02 -0.03 -0.04 -0.04 0.02 -0.00 -0.00 -0.00 3 6 0.01 -0.02 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 4 6 0.06 -0.01 0.00 0.18 -0.03 0.02 0.00 -0.00 0.00 5 6 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 6 6 -0.01 0.02 -0.03 -0.03 0.05 0.02 -0.00 0.00 0.00 7 1 0.01 0.03 0.10 -0.07 0.04 -0.07 -0.00 0.00 0.00 8 1 -0.05 0.09 -0.04 -0.20 0.17 0.01 -0.00 0.00 -0.01 9 6 -0.01 0.01 -0.00 0.01 0.03 -0.00 -0.00 0.00 0.00 10 8 -0.01 0.03 -0.00 -0.02 0.07 -0.01 0.00 0.00 -0.00 11 8 -0.02 -0.05 0.00 -0.07 -0.11 0.00 0.00 -0.01 -0.05 12 6 -0.00 0.08 -0.01 0.01 0.12 -0.01 -0.02 0.02 0.17 13 6 0.04 -0.06 0.01 0.06 -0.10 0.02 0.01 -0.01 -0.12 14 1 -0.16 -0.12 -0.03 -0.23 -0.18 -0.04 -0.10 -0.37 0.13 15 1 -0.16 -0.12 0.02 -0.24 -0.19 0.03 0.08 0.38 0.08 16 1 0.06 0.16 -0.01 0.09 0.25 -0.02 -0.02 0.02 0.24 17 1 -0.00 0.09 -0.01 0.01 0.13 -0.01 -0.42 0.27 -0.19 18 1 -0.00 0.09 -0.01 -0.02 0.14 -0.01 0.45 -0.29 -0.07 19 1 -0.10 -0.08 -0.04 -0.30 -0.11 0.01 -0.00 -0.00 0.00 20 1 -0.01 -0.01 0.10 -0.09 -0.01 -0.06 -0.01 0.00 0.00 21 7 0.05 -0.00 0.06 -0.03 0.00 -0.04 -0.00 0.00 -0.00 22 8 -0.03 -0.04 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 23 8 -0.01 0.05 -0.01 0.01 -0.03 0.01 0.00 -0.00 0.00 24 1 0.82 -0.18 -0.25 -0.60 0.12 0.19 -0.01 -0.00 0.00 40 41 42 A A A Frequencies -- 1211.3662 1309.0625 1309.6504 Red. masses -- 1.2059 1.8115 1.2653 Frc consts -- 1.0426 1.8290 1.2787 IR Inten -- 8.0308 317.4470 94.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 0.02 0.12 -0.01 0.01 0.07 -0.00 2 6 0.05 -0.01 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 -0.00 3 6 -0.05 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.00 0.06 -0.09 0.01 0.03 -0.05 0.00 5 6 -0.06 0.02 -0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 6 6 0.05 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 7 1 0.52 0.16 0.09 -0.38 -0.13 -0.07 -0.21 -0.08 -0.04 8 1 -0.37 0.30 -0.06 -0.26 0.25 -0.03 -0.14 0.13 -0.01 9 6 -0.03 -0.02 -0.00 -0.15 -0.06 -0.01 -0.07 -0.02 -0.00 10 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 11 8 0.03 0.02 0.00 0.06 0.06 -0.02 0.03 0.03 0.03 12 6 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.00 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.06 0.01 -0.01 -0.07 14 1 0.00 0.01 -0.00 0.03 0.17 -0.06 -0.06 -0.20 0.05 15 1 0.00 0.01 0.00 -0.05 -0.14 -0.01 0.04 0.23 0.04 16 1 -0.00 -0.01 0.00 0.01 0.01 -0.07 -0.01 0.01 0.10 17 1 0.02 0.00 0.01 -0.22 -0.14 0.01 0.62 0.28 0.03 18 1 0.03 0.00 -0.00 0.56 0.23 0.02 -0.46 -0.23 -0.03 19 1 -0.43 -0.15 -0.04 0.21 0.08 0.01 0.12 0.05 0.00 20 1 0.37 -0.29 0.10 0.14 -0.19 0.06 0.10 -0.12 0.03 21 7 -0.01 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 0.01 -0.01 -0.00 0.00 -0.01 -0.00 24 1 0.02 0.00 0.01 -0.03 -0.14 -0.00 -0.01 -0.08 -0.00 43 44 45 A A A Frequencies -- 1316.1730 1378.6621 1392.4276 Red. masses -- 2.4543 2.5132 6.8944 Frc consts -- 2.5050 2.8144 7.8758 IR Inten -- 316.4197 9.0112 322.3075 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 -0.00 0.04 0.24 -0.01 0.01 0.01 0.01 2 6 -0.01 0.01 -0.02 0.01 -0.13 0.01 0.07 -0.04 0.02 3 6 -0.05 -0.02 0.00 0.04 -0.02 0.01 0.00 0.05 -0.00 4 6 -0.11 -0.04 -0.01 0.04 0.18 -0.01 -0.03 0.01 -0.00 5 6 -0.02 0.00 -0.00 -0.03 -0.02 -0.00 -0.03 -0.04 0.00 6 6 0.06 -0.05 0.01 -0.06 -0.11 0.00 0.08 0.00 0.01 7 1 -0.32 -0.20 -0.08 0.01 -0.09 -0.06 -0.25 -0.13 -0.07 8 1 -0.12 0.10 -0.01 0.43 -0.45 0.07 -0.16 0.07 -0.01 9 6 0.22 0.09 0.01 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 10 8 -0.03 0.02 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 11 8 -0.07 -0.09 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.00 12 6 0.04 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 15 1 0.00 -0.05 -0.02 0.01 0.01 0.00 -0.01 -0.01 -0.00 16 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 17 1 -0.28 -0.08 -0.03 0.02 -0.00 0.00 0.00 -0.01 0.01 18 1 -0.19 -0.04 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 19 1 0.28 0.11 0.00 -0.58 -0.26 -0.04 -0.21 -0.03 -0.01 20 1 0.47 -0.42 0.14 -0.10 -0.05 0.06 -0.21 0.21 -0.08 21 7 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.37 -0.08 -0.20 22 8 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.21 -0.24 0.09 23 8 0.01 -0.00 -0.00 0.02 -0.03 -0.01 -0.11 0.31 0.05 24 1 -0.05 -0.24 0.02 -0.03 -0.19 0.00 -0.54 0.11 0.14 46 47 48 A A A Frequencies -- 1414.4981 1445.6657 1479.6700 Red. masses -- 1.3533 1.3519 1.9789 Frc consts -- 1.5954 1.6646 2.5527 IR Inten -- 4.5969 14.4122 60.5341 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 0.07 -0.01 0.01 2 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.08 0.09 -0.02 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.08 0.00 4 6 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.12 -0.03 0.01 5 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.10 -0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.06 -0.01 7 1 0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.46 0.15 0.05 8 1 0.04 -0.04 0.00 -0.03 0.03 -0.00 0.41 -0.28 0.05 9 6 0.08 0.01 0.01 -0.04 -0.00 -0.00 -0.04 -0.01 -0.00 10 8 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 11 8 -0.05 0.00 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 12 6 -0.09 -0.08 -0.00 0.06 0.07 -0.00 0.00 0.01 -0.00 13 6 0.00 -0.07 0.01 -0.09 -0.11 0.00 -0.00 -0.00 -0.00 14 1 0.13 0.22 -0.15 0.41 0.26 -0.07 0.01 0.00 0.00 15 1 0.10 0.24 0.14 0.39 0.27 0.10 0.01 -0.00 -0.00 16 1 0.06 0.37 -0.03 -0.00 0.55 -0.05 -0.00 0.01 -0.00 17 1 0.49 0.28 -0.05 -0.27 -0.12 0.02 -0.00 -0.02 0.02 18 1 0.48 0.29 0.10 -0.27 -0.13 -0.05 0.00 -0.02 -0.01 19 1 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.45 0.11 0.03 20 1 0.03 -0.02 0.00 -0.01 0.01 -0.00 0.35 -0.28 0.07 21 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.01 -0.03 22 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.01 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.01 24 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 0.03 49 50 51 A A A Frequencies -- 1498.6578 1505.5063 1510.5557 Red. masses -- 6.5450 1.0384 1.0650 Frc consts -- 8.6610 1.3867 1.4318 IR Inten -- 313.7837 9.7904 0.5025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.24 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.36 0.12 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.04 -0.26 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 5 6 -0.31 0.25 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.24 -0.07 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 7 1 0.07 -0.17 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 8 1 0.35 -0.35 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 9 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 10 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 8 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.05 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.04 -0.00 14 1 0.00 0.01 -0.01 0.48 0.12 0.08 0.19 -0.30 0.35 15 1 -0.00 0.01 0.01 -0.48 -0.12 0.01 0.26 -0.35 -0.25 16 1 0.00 0.01 0.00 -0.07 0.06 0.70 0.01 0.23 -0.02 17 1 -0.01 0.00 -0.00 0.01 -0.04 0.00 -0.12 0.32 -0.32 18 1 -0.01 0.00 0.00 -0.01 0.04 -0.00 -0.17 0.37 0.24 19 1 -0.37 -0.17 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.12 -0.13 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 7 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.03 0.10 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1527.4352 1531.4135 1658.1109 Red. masses -- 4.7097 1.1149 5.8434 Frc consts -- 6.4739 1.5405 9.4655 IR Inten -- 6.1819 11.7466 260.1182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.01 0.00 0.01 -0.00 0.08 -0.02 -0.00 2 6 -0.20 0.17 -0.03 0.02 -0.02 0.00 -0.27 0.09 -0.02 3 6 0.05 -0.19 0.02 -0.01 0.02 -0.00 0.34 0.02 0.02 4 6 0.08 0.33 -0.01 -0.01 -0.03 0.00 -0.20 0.03 -0.02 5 6 -0.11 -0.15 -0.00 0.01 0.01 -0.00 0.30 -0.12 0.03 6 6 0.22 0.08 0.02 -0.02 -0.01 -0.00 -0.28 0.01 -0.02 7 1 -0.39 -0.16 -0.02 0.03 0.01 0.00 0.22 0.22 0.02 8 1 -0.15 -0.16 -0.01 0.02 0.01 0.00 -0.20 0.36 -0.03 9 6 -0.05 0.00 -0.00 0.03 -0.00 0.00 0.05 0.01 0.00 10 8 0.03 -0.04 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 11 8 -0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.01 -0.00 12 6 -0.02 0.01 -0.00 -0.05 0.05 -0.01 0.00 0.00 0.00 13 6 -0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 14 1 0.08 -0.13 0.14 0.17 -0.27 0.30 -0.00 -0.00 0.00 15 1 0.10 -0.15 -0.10 0.22 -0.31 -0.22 -0.00 -0.00 -0.00 16 1 0.00 0.09 -0.01 0.01 0.22 -0.02 -0.00 -0.01 0.00 17 1 0.11 -0.09 0.12 0.26 -0.28 0.36 -0.01 -0.01 0.01 18 1 0.13 -0.10 -0.08 0.31 -0.33 -0.26 -0.01 -0.01 -0.01 19 1 0.12 -0.19 0.03 -0.01 0.02 -0.00 -0.33 -0.27 -0.00 20 1 0.34 -0.32 0.04 -0.03 0.03 -0.00 0.12 -0.30 0.04 21 7 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.04 0.00 -0.01 22 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 23 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 24 1 -0.01 -0.08 0.00 0.00 0.01 -0.00 -0.09 0.02 0.00 55 56 57 A A A Frequencies -- 1691.1626 1781.9762 2898.0113 Red. masses -- 14.2639 12.1718 1.0758 Frc consts -- 24.0358 22.7725 5.3231 IR Inten -- 479.5157 324.2499 143.8504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.08 2 6 0.03 0.02 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 3 6 -0.03 -0.02 0.00 -0.01 0.03 -0.00 0.00 0.00 -0.00 4 6 0.01 0.02 -0.00 0.02 -0.08 0.01 -0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 6 6 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.08 0.02 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.00 8 1 -0.04 0.02 -0.01 0.03 0.02 0.00 0.00 0.00 -0.00 9 6 -0.00 0.01 -0.00 -0.20 0.77 -0.07 -0.00 -0.00 -0.00 10 8 0.00 -0.01 0.00 0.16 -0.48 0.05 0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.02 0.08 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.16 0.04 0.07 0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.17 0.03 -0.04 0.00 -0.00 0.00 19 1 0.06 0.02 0.01 -0.06 0.03 -0.01 -0.00 -0.00 -0.00 20 1 0.08 0.01 0.02 -0.04 0.03 -0.00 -0.01 -0.00 0.00 21 7 0.15 0.81 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.21 -0.31 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 0.08 -0.37 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.04 0.00 0.00 0.00 -0.00 0.25 -0.01 0.97 58 59 60 A A A Frequencies -- 3068.6855 3093.1834 3134.4698 Red. masses -- 1.0353 1.0576 1.1069 Frc consts -- 5.7440 5.9621 6.4074 IR Inten -- 15.1405 11.9525 0.2268 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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.02 0.06 -0.01 -0.01 0.01 0.06 13 6 -0.02 -0.04 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.07 14 1 -0.20 0.34 0.43 -0.01 0.02 0.03 -0.18 0.31 0.38 15 1 -0.11 0.25 -0.51 -0.01 0.01 -0.03 0.10 -0.23 0.45 16 1 0.56 -0.07 0.06 -0.09 0.01 -0.01 -0.01 -0.00 -0.01 17 1 0.00 -0.00 -0.00 0.20 -0.41 -0.53 0.14 -0.29 -0.35 18 1 -0.00 -0.00 0.00 0.10 -0.31 0.62 -0.07 0.22 -0.42 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 -- 3142.5728 3155.2936 3254.9391 Red. masses -- 1.1021 1.1086 1.0898 Frc consts -- 6.4127 6.5027 6.8030 IR Inten -- 22.6962 46.1573 12.3938 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 0.03 0.03 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 0.01 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 8 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.01 0.00 0.01 -0.01 -0.07 0.00 -0.00 0.00 13 6 -0.08 0.04 -0.01 0.01 -0.00 -0.06 -0.00 0.00 0.00 14 1 0.12 -0.23 -0.30 -0.16 0.28 0.35 0.00 -0.00 -0.00 15 1 0.06 -0.17 0.35 0.09 -0.22 0.42 0.00 -0.00 0.00 16 1 0.80 -0.09 0.08 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 17 1 0.03 -0.05 -0.07 -0.15 0.31 0.38 -0.00 0.00 0.00 18 1 0.01 -0.03 0.06 0.07 -0.25 0.45 -0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.30 0.79 -0.09 20 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.34 -0.39 0.02 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 -- 3257.7437 3265.0699 3270.9948 Red. masses -- 1.0907 1.0962 1.0960 Frc consts -- 6.8201 6.8854 6.9088 IR Inten -- 15.6760 16.2922 8.3384 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 -0.05 -0.05 0.00 0.00 0.01 -0.00 3 6 0.00 -0.00 0.00 0.02 -0.04 0.00 -0.00 0.01 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.06 -0.06 -0.00 6 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 7 1 -0.32 0.87 -0.04 0.00 -0.01 -0.00 -0.13 0.35 -0.01 8 1 -0.25 -0.28 -0.01 0.07 0.08 0.00 0.62 0.68 0.03 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 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 0.00 -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 -0.02 0.04 -0.00 -0.18 0.48 -0.05 0.02 -0.05 0.01 20 1 0.02 0.02 -0.00 0.56 0.63 -0.03 -0.05 -0.06 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 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 -- 939.506247 6200.090374 7013.940189 X 0.999844 0.017004 0.004766 Y -0.016999 0.999855 -0.001167 Z -0.004785 0.001086 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09219 0.01397 0.01235 Rotational constants (GHZ): 1.92095 0.29108 0.25731 Zero-point vibrational energy 484959.5 (Joules/Mol) 115.90810 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.23 63.99 82.62 97.00 131.29 (Kelvin) 177.19 280.36 304.63 377.15 398.39 400.82 495.82 522.78 626.38 676.87 704.45 738.36 868.18 881.94 967.69 1003.91 1122.88 1167.71 1180.26 1195.19 1241.41 1261.09 1305.48 1350.86 1430.54 1452.20 1477.48 1498.36 1543.19 1628.53 1638.26 1655.69 1663.98 1704.15 1742.89 1883.45 1884.29 1893.68 1983.59 2003.39 2035.15 2079.99 2128.92 2156.23 2166.09 2173.35 2197.64 2203.36 2385.65 2433.21 2563.87 4169.59 4415.15 4450.40 4509.80 4521.46 4539.76 4683.13 4687.17 4697.71 4706.23 Zero-point correction= 0.184711 (Hartree/Particle) Thermal correction to Energy= 0.197943 Thermal correction to Enthalpy= 0.198887 Thermal correction to Gibbs Free Energy= 0.142750 Sum of electronic and zero-point Energies= -704.116297 Sum of electronic and thermal Energies= -704.103066 Sum of electronic and thermal Enthalpies= -704.102122 Sum of electronic and thermal Free Energies= -704.158258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.211 47.750 118.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 32.080 Vibrational 122.433 41.789 44.345 Vibration 1 0.593 1.984 5.873 Vibration 2 0.595 1.980 5.049 Vibration 3 0.596 1.975 4.544 Vibration 4 0.598 1.970 4.227 Vibration 5 0.602 1.955 3.633 Vibration 6 0.610 1.930 3.050 Vibration 7 0.636 1.847 2.181 Vibration 8 0.643 1.823 2.029 Vibration 9 0.669 1.742 1.648 Vibration 10 0.678 1.716 1.553 Vibration 11 0.679 1.713 1.542 Vibration 12 0.723 1.586 1.191 Vibration 13 0.737 1.548 1.108 Vibration 14 0.796 1.393 0.841 Vibration 15 0.827 1.316 0.736 Vibration 16 0.845 1.273 0.685 Vibration 17 0.868 1.221 0.626 Vibration 18 0.962 1.025 0.444 Vibration 19 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.218534D-65 -65.660480 -151.188843 Total V=0 0.199873D+20 19.300753 44.441627 Vib (Bot) 0.885123D-80 -80.052996 -184.328836 Vib (Bot) 1 0.705417D+01 0.848446 1.953618 Vib (Bot) 2 0.465021D+01 0.667473 1.536913 Vib (Bot) 3 0.359735D+01 0.555983 1.280197 Vib (Bot) 4 0.306035D+01 0.485771 1.118530 Vib (Bot) 5 0.225270D+01 0.352703 0.812128 Vib (Bot) 6 0.165816D+01 0.219626 0.505707 Vib (Bot) 7 0.102526D+01 0.010833 0.024944 Vib (Bot) 8 0.937424D+00 -0.028064 -0.064619 Vib (Bot) 9 0.740191D+00 -0.130656 -0.300847 Vib (Bot) 10 0.695488D+00 -0.157711 -0.363142 Vib (Bot) 11 0.690653D+00 -0.160740 -0.370117 Vib (Bot) 12 0.537247D+00 -0.269826 -0.621297 Vib (Bot) 13 0.503312D+00 -0.298163 -0.686546 Vib (Bot) 14 0.398540D+00 -0.399529 -0.919948 Vib (Bot) 15 0.358400D+00 -0.445632 -1.026105 Vib (Bot) 16 0.338754D+00 -0.470115 -1.082481 Vib (Bot) 17 0.316494D+00 -0.499634 -1.150450 Vib (Bot) 18 0.246586D+00 -0.608032 -1.400045 Vib (Bot) 19 0.240340D+00 -0.619175 -1.425702 Vib (V=0) 0.809538D+05 4.908237 11.301634 Vib (V=0) 1 0.757186D+01 0.879203 2.024439 Vib (V=0) 2 0.517702D+01 0.714080 1.644229 Vib (V=0) 3 0.413193D+01 0.616153 1.418745 Vib (V=0) 4 0.360093D+01 0.556414 1.281192 Vib (V=0) 5 0.280752D+01 0.448323 1.032301 Vib (V=0) 6 0.223190D+01 0.348675 0.802854 Vib (V=0) 7 0.164068D+01 0.215024 0.495111 Vib (V=0) 8 0.156243D+01 0.193801 0.446244 Vib (V=0) 9 0.139324D+01 0.144027 0.331634 Vib (V=0) 10 0.135656D+01 0.132441 0.304956 Vib (V=0) 11 0.135264D+01 0.131184 0.302061 Vib (V=0) 12 0.123392D+01 0.091286 0.210194 Vib (V=0) 13 0.120945D+01 0.082589 0.190168 Vib (V=0) 14 0.113940D+01 0.056677 0.130503 Vib (V=0) 15 0.111518D+01 0.047346 0.109019 Vib (V=0) 16 0.110395D+01 0.042949 0.098894 Vib (V=0) 17 0.109175D+01 0.038123 0.087782 Vib (V=0) 18 0.105750D+01 0.024280 0.055906 Vib (V=0) 19 0.105476D+01 0.023155 0.053317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107905D+09 8.033041 18.496760 Rotational 0.228810D+07 6.359475 14.643233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008731 -0.000006727 -0.000002565 2 6 0.000006752 0.000005542 0.000009352 3 6 -0.000000432 0.000008968 0.000000746 4 6 0.000008452 -0.000000436 0.000007105 5 6 -0.000008007 -0.000004554 -0.000003997 6 6 0.000001912 -0.000009023 0.000008277 7 1 -0.000006630 -0.000018961 0.000004007 8 1 -0.000002187 -0.000010647 -0.000000801 9 6 0.000003059 0.000012133 -0.000002058 10 8 0.000004070 0.000017610 -0.000005887 11 8 0.000009385 -0.000002156 -0.000001355 12 6 -0.000011139 0.000010115 -0.000016170 13 6 0.000004143 -0.000002622 -0.000010496 14 1 -0.000001820 -0.000005755 -0.000002685 15 1 -0.000001207 -0.000006636 -0.000015584 16 1 0.000000233 0.000001319 -0.000011305 17 1 0.000006663 0.000009808 -0.000011862 18 1 0.000005531 0.000010194 0.000000155 19 1 0.000006061 0.000017049 0.000002276 20 1 0.000001061 0.000008924 0.000006619 21 7 -0.000004194 -0.000008041 0.000010564 22 8 -0.000004519 -0.000001579 0.000021663 23 8 -0.000006427 -0.000018309 0.000014973 24 1 -0.000002028 -0.000006216 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021663 RMS 0.000008491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010804 RMS 0.000001818 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 --- 0.00125 0.00176 0.00257 0.00316 0.00677 Eigenvalues --- 0.01053 0.01497 0.02014 0.02083 0.02262 Eigenvalues --- 0.02275 0.02448 0.02550 0.03121 0.04453 Eigenvalues --- 0.04584 0.04618 0.04634 0.04867 0.06198 Eigenvalues --- 0.06279 0.07482 0.09566 0.10939 0.11169 Eigenvalues --- 0.11557 0.12189 0.12450 0.12968 0.13641 Eigenvalues --- 0.15897 0.16212 0.17017 0.18975 0.19159 Eigenvalues --- 0.19820 0.20644 0.21349 0.22216 0.24018 Eigenvalues --- 0.26169 0.27408 0.28888 0.29844 0.30853 Eigenvalues --- 0.31451 0.32764 0.34119 0.34319 0.34391 Eigenvalues --- 0.35038 0.35480 0.36437 0.36904 0.37490 Eigenvalues --- 0.37564 0.37731 0.38065 0.38349 0.42541 Eigenvalues --- 0.46415 0.49568 0.54631 0.63559 0.82646 Eigenvalues --- 0.86336 Angle between quadratic step and forces= 77.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038103 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78481 0.00000 0.00000 0.00002 0.00002 2.78483 R2 2.78522 0.00000 0.00000 0.00001 0.00001 2.78522 R3 2.93213 -0.00000 0.00000 -0.00000 -0.00000 2.93213 R4 2.11004 0.00000 0.00000 0.00000 0.00000 2.11005 R5 2.58366 -0.00000 0.00000 -0.00000 -0.00000 2.58366 R6 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R7 2.67301 0.00000 0.00000 -0.00000 -0.00000 2.67301 R8 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R9 2.67420 0.00000 0.00000 0.00001 0.00001 2.67422 R10 2.86504 -0.00000 0.00000 -0.00002 -0.00002 2.86502 R11 2.58604 -0.00000 0.00000 -0.00001 -0.00001 2.58603 R12 2.04520 0.00000 0.00000 0.00000 0.00000 2.04521 R13 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R14 2.29513 -0.00000 0.00000 -0.00000 -0.00000 2.29512 R15 2.50251 0.00000 0.00000 0.00000 0.00000 2.50251 R16 2.76752 -0.00001 0.00000 -0.00006 -0.00006 2.76746 R17 2.85922 0.00000 0.00000 0.00001 0.00001 2.85923 R18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06556 R19 2.06586 0.00000 0.00000 0.00001 0.00001 2.06587 R20 2.06767 0.00000 0.00000 -0.00000 -0.00000 2.06767 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06858 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R23 2.29990 0.00000 0.00000 0.00001 0.00001 2.29991 R24 2.30017 0.00000 0.00000 -0.00000 -0.00000 2.30017 A1 2.05446 -0.00000 0.00000 -0.00002 -0.00002 2.05444 A2 1.98863 -0.00000 0.00000 -0.00005 -0.00005 1.98858 A3 1.80994 0.00000 0.00000 -0.00001 -0.00001 1.80993 A4 1.98415 0.00001 0.00000 0.00006 0.00006 1.98421 A5 1.80773 -0.00000 0.00000 0.00001 0.00001 1.80775 A6 1.77251 -0.00000 0.00000 0.00001 0.00001 1.77252 A7 2.08730 0.00000 0.00000 0.00002 0.00002 2.08731 A8 2.06312 -0.00000 0.00000 -0.00003 -0.00003 2.06309 A9 2.13085 0.00000 0.00000 0.00001 0.00001 2.13086 A10 2.09122 0.00000 0.00000 -0.00000 -0.00000 2.09122 A11 2.11798 0.00000 0.00000 -0.00000 -0.00000 2.11798 A12 2.07313 -0.00000 0.00000 0.00000 0.00000 2.07313 A13 2.13700 -0.00000 0.00000 -0.00001 -0.00001 2.13699 A14 2.03367 0.00000 0.00000 0.00001 0.00001 2.03368 A15 2.11210 0.00000 0.00000 0.00001 0.00001 2.11211 A16 2.08610 0.00000 0.00000 0.00001 0.00001 2.08611 A17 2.08901 -0.00000 0.00000 -0.00001 -0.00001 2.08900 A18 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A19 2.09106 0.00000 0.00000 0.00001 0.00001 2.09107 A20 2.06108 -0.00000 0.00000 0.00001 0.00001 2.06109 A21 2.12922 -0.00000 0.00000 -0.00002 -0.00002 2.12920 A22 2.12370 -0.00000 0.00000 -0.00001 -0.00001 2.12369 A23 1.95128 -0.00000 0.00000 -0.00000 -0.00000 1.95128 A24 2.20821 0.00000 0.00000 0.00001 0.00001 2.20822 A25 2.03636 0.00000 0.00000 0.00001 0.00001 2.03637 A26 1.87510 0.00000 0.00000 0.00002 0.00002 1.87511 A27 1.87813 0.00000 0.00000 0.00004 0.00004 1.87817 A28 1.87733 0.00000 0.00000 0.00001 0.00001 1.87734 A29 1.96682 -0.00000 0.00000 -0.00001 -0.00001 1.96681 A30 1.96651 -0.00000 0.00000 -0.00002 -0.00002 1.96649 A31 1.89578 -0.00000 0.00000 -0.00003 -0.00003 1.89575 A32 1.93856 0.00000 0.00000 0.00001 0.00001 1.93856 A33 1.93839 -0.00000 0.00000 -0.00001 -0.00001 1.93838 A34 1.90178 -0.00000 0.00000 -0.00001 -0.00001 1.90177 A35 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A36 1.89117 0.00000 0.00000 0.00001 0.00001 1.89117 A37 1.89122 0.00000 0.00000 0.00001 0.00001 1.89123 A38 2.03182 -0.00000 0.00000 -0.00004 -0.00004 2.03179 A39 2.02925 0.00000 0.00000 0.00003 0.00003 2.02928 A40 2.22148 0.00000 0.00000 0.00001 0.00001 2.22149 D1 0.20737 -0.00000 0.00000 0.00000 0.00000 0.20737 D2 -2.99938 -0.00000 0.00000 0.00003 0.00003 -2.99935 D3 2.59597 0.00000 0.00000 0.00002 0.00002 2.59599 D4 -0.61077 0.00000 0.00000 0.00004 0.00004 -0.61073 D5 -1.77601 0.00000 0.00000 0.00001 0.00001 -1.77600 D6 1.30044 0.00000 0.00000 0.00003 0.00003 1.30047 D7 -0.20699 0.00000 0.00000 -0.00001 -0.00001 -0.20700 D8 2.99827 0.00000 0.00000 0.00001 0.00001 2.99828 D9 -2.59744 0.00000 0.00000 0.00002 0.00002 -2.59742 D10 0.60782 0.00000 0.00000 0.00004 0.00004 0.60785 D11 1.77761 -0.00000 0.00000 -0.00002 -0.00002 1.77758 D12 -1.30032 -0.00000 0.00000 -0.00001 -0.00001 -1.30033 D13 0.34582 0.00000 0.00000 0.00062 0.00062 0.34645 D14 -2.83093 0.00000 0.00000 0.00063 0.00063 -2.83030 D15 2.76519 -0.00000 0.00000 0.00060 0.00060 2.76579 D16 -0.41156 -0.00000 0.00000 0.00061 0.00061 -0.41096 D17 -1.58823 0.00000 0.00000 0.00065 0.00065 -1.58758 D18 1.51821 0.00000 0.00000 0.00065 0.00065 1.51886 D19 -0.11024 0.00000 0.00000 -0.00000 -0.00000 -0.11024 D20 3.07627 0.00000 0.00000 -0.00002 -0.00002 3.07625 D21 3.09912 0.00000 0.00000 -0.00003 -0.00003 3.09909 D22 0.00245 -0.00000 0.00000 -0.00004 -0.00004 0.00240 D23 0.00650 0.00000 0.00000 0.00001 0.00001 0.00651 D24 -3.10446 -0.00000 0.00000 -0.00011 -0.00011 -3.10457 D25 3.10433 0.00000 0.00000 0.00002 0.00002 3.10435 D26 -0.00664 -0.00000 0.00000 -0.00010 -0.00010 -0.00673 D27 -0.00563 -0.00000 0.00000 -0.00001 -0.00001 -0.00564 D28 -3.10374 -0.00000 0.00000 -0.00002 -0.00002 -3.10376 D29 3.10398 0.00000 0.00000 0.00011 0.00011 3.10409 D30 0.00587 0.00000 0.00000 0.00010 0.00010 0.00598 D31 -0.00615 -0.00000 0.00000 -0.00084 -0.00084 -0.00699 D32 3.13597 -0.00000 0.00000 -0.00082 -0.00082 3.13514 D33 -3.11759 -0.00000 0.00000 -0.00095 -0.00095 -3.11853 D34 0.02453 -0.00000 0.00000 -0.00094 -0.00094 0.02360 D35 0.10880 0.00000 0.00000 0.00001 0.00001 0.10882 D36 -3.09902 0.00000 0.00000 -0.00000 -0.00000 -3.09902 D37 -3.07673 0.00000 0.00000 0.00002 0.00002 -3.07672 D38 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D39 -3.13790 -0.00000 0.00000 -0.00010 -0.00010 -3.13800 D40 0.00425 -0.00000 0.00000 -0.00008 -0.00008 0.00416 D41 -3.12899 0.00000 0.00000 0.00044 0.00044 -3.12855 D42 -1.00679 0.00000 0.00000 0.00046 0.00046 -1.00633 D43 1.03282 0.00000 0.00000 0.00045 0.00045 1.03327 D44 -1.05748 0.00000 0.00000 -0.00001 -0.00001 -1.05749 D45 1.06169 0.00000 0.00000 -0.00001 -0.00001 1.06168 D46 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D47 -3.12324 -0.00000 0.00000 -0.00006 -0.00006 -3.12330 D48 -1.00407 -0.00000 0.00000 -0.00006 -0.00006 -1.00413 D49 1.07792 -0.00000 0.00000 -0.00006 -0.00006 1.07786 D50 1.00711 0.00000 0.00000 0.00000 0.00000 1.00712 D51 3.12629 0.00000 0.00000 0.00000 0.00000 3.12629 D52 -1.07491 0.00000 0.00000 -0.00000 -0.00000 -1.07491 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002045 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-5.331981D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4737 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4739 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5516 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1166 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3672 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0839 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4145 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4151 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5161 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3685 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0823 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R14 R(9,10) 1.2145 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3243 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4645 -DE/DX = 0.0 ! ! R17 R(12,13) 1.513 -DE/DX = 0.0 ! ! R18 R(12,17) 1.093 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0932 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0946 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2171 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2172 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.7107 -DE/DX = 0.0 ! ! A2 A(2,1,21) 113.9375 -DE/DX = 0.0 ! ! A3 A(2,1,24) 103.7013 -DE/DX = 0.0 ! ! A4 A(6,1,21) 113.6869 -DE/DX = 0.0 ! ! A5 A(6,1,24) 103.5762 -DE/DX = 0.0 ! ! A6 A(21,1,24) 101.558 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5942 -DE/DX = 0.0 ! ! A8 A(1,2,20) 118.2066 -DE/DX = 0.0 ! ! A9 A(3,2,20) 122.0892 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8179 -DE/DX = 0.0 ! ! A11 A(2,3,19) 121.3515 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.7817 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.4402 -DE/DX = 0.0 ! ! A14 A(3,4,9) 116.5213 -DE/DX = 0.0 ! ! A15 A(5,4,9) 121.015 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5255 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6907 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.7362 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8092 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0917 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.9942 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.6785 -DE/DX = 0.0 ! ! A23 A(4,9,11) 111.7999 -DE/DX = 0.0 ! ! A24 A(10,9,11) 126.5216 -DE/DX = 0.0 ! ! A25 A(9,11,12) 116.6752 -DE/DX = 0.0 ! ! A26 A(11,12,13) 107.4362 -DE/DX = 0.0 ! ! A27 A(11,12,17) 107.6111 -DE/DX = 0.0 ! ! A28 A(11,12,18) 107.5637 -DE/DX = 0.0 ! ! A29 A(13,12,17) 112.69 -DE/DX = 0.0 ! ! A30 A(13,12,18) 112.6714 -DE/DX = 0.0 ! ! A31 A(17,12,18) 108.6183 -DE/DX = 0.0 ! ! A32 A(12,13,14) 111.0714 -DE/DX = 0.0 ! ! A33 A(12,13,15) 111.0609 -DE/DX = 0.0 ! ! A34 A(12,13,16) 108.9635 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.9503 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.3562 -DE/DX = 0.0 ! ! A37 A(15,13,16) 108.3594 -DE/DX = 0.0 ! ! A38 A(1,21,22) 116.4128 -DE/DX = 0.0 ! ! A39 A(1,21,23) 116.2693 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.2821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 11.8815 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -171.8499 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 148.7393 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -34.9922 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -101.7573 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 74.5112 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.86 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.7887 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -148.8213 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 34.8274 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 101.8481 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -74.5032 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 19.8501 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -162.1641 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) 158.4681 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) -23.546 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -90.9617 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 87.0242 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -6.3165 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 176.2562 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 177.565 -DE/DX = 0.0 ! ! D22 D(20,2,3,19) 0.1378 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.3728 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.879 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) 177.866 -DE/DX = 0.0 ! ! D26 D(19,3,4,9) -0.3857 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.3232 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.8323 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 177.8515 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.3424 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) -0.4005 -DE/DX = 0.0 ! ! D32 D(3,4,9,11) 179.6304 -DE/DX = 0.0 ! ! D33 D(5,4,9,10) -178.6789 -DE/DX = 0.0 ! ! D34 D(5,4,9,11) 1.352 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 6.2347 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -177.5609 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -176.2828 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.0784 -DE/DX = 0.0 ! ! D39 D(4,9,11,12) -179.7942 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 0.2385 -DE/DX = 0.0 ! ! D41 D(9,11,12,13) -179.2527 -DE/DX = 0.0 ! ! D42 D(9,11,12,17) -57.6584 -DE/DX = 0.0 ! ! D43 D(9,11,12,18) 59.2017 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -60.5897 -DE/DX = 0.0 ! ! D45 D(11,12,13,15) 60.8299 -DE/DX = 0.0 ! ! D46 D(11,12,13,16) -179.8811 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) -178.9519 -DE/DX = 0.0 ! ! D48 D(17,12,13,15) -57.5322 -DE/DX = 0.0 ! ! D49 D(17,12,13,16) 61.7567 -DE/DX = 0.0 ! ! D50 D(18,12,13,14) 57.7035 -DE/DX = 0.0 ! ! D51 D(18,12,13,15) 179.1231 -DE/DX = 0.0 ! ! D52 D(18,12,13,16) -61.5879 -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 0.122077D+01 0.310290D+01 0.103502D+02 x 0.181632D+00 0.461661D+00 0.153994D+01 y 0.105992D+01 0.269404D+01 0.898636D+01 z -0.577819D+00 -0.146867D+01 -0.489896D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.150321D+03 0.222752D+02 0.247846D+02 aniso 0.126228D+03 0.187051D+02 0.208122D+02 xx 0.208066D+03 0.308323D+02 0.343055D+02 yx 0.127626D+01 0.189123D+00 0.210428D+00 yy 0.735287D+02 0.108958D+02 0.121232D+02 zx 0.189758D+02 0.281192D+01 0.312868D+01 zy 0.123416D+02 0.182884D+01 0.203486D+01 zz 0.169367D+03 0.250976D+02 0.279249D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03021746 0.03771845 -0.06318399 6 0.41659759 -2.39981380 -1.35326981 6 2.80848652 -3.34207608 -1.61077493 6 4.90708081 -1.86219124 -0.86861429 6 4.63991314 0.59111463 0.16156891 6 2.27701575 1.60117154 0.45155337 1 1.98827086 3.49989283 1.16348790 1 6.30638181 1.67620220 0.63940718 6 7.49735525 -3.00685723 -1.30297468 8 7.75416164 -5.09129216 -2.22860007 8 9.32839491 -1.47182533 -0.55898839 6 11.92196965 -2.37684899 -0.89580242 6 13.67321387 -0.35062635 0.10554090 1 13.42992224 1.42132633 -0.93188646 1 13.33550753 -0.00363769 2.11567920 1 15.63039443 -0.97846107 -0.12745089 1 12.09927121 -4.16115765 0.12953683 1 12.19767774 -2.74337942 -2.91010084 1 3.14488702 -5.17933526 -2.44771261 1 -1.23575649 -3.44322066 -1.96651643 7 -2.26255747 1.56498220 -1.06719282 8 -3.85448645 0.37719007 -2.22670083 8 -2.30164981 3.80454170 -0.54409421 1 -0.63955394 -0.51520976 1.85982429 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122077D+01 0.310290D+01 0.103502D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122077D+01 0.310290D+01 0.103502D+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 0.150321D+03 0.222752D+02 0.247846D+02 aniso 0.126228D+03 0.187051D+02 0.208122D+02 xx 0.211195D+03 0.312958D+02 0.348213D+02 yx -0.173227D+02 -0.256696D+01 -0.285613D+01 yy 0.154276D+03 0.228614D+02 0.254367D+02 zx 0.772171D+01 0.114424D+01 0.127314D+01 zy 0.314552D+02 0.466118D+01 0.518626D+01 zz 0.854914D+02 0.126685D+02 0.140956D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) para arenium nitration of ethyl benzoate\\1,1\ C,0.0125255203,-0.0401791461,0.0008751526\C,-0.0007510631,-0.020923682 1,1.4743482585\C,1.1819715355,-0.00671101,2.1600884137\C,2.4029098523, -0.1455302493,1.4594948782\C,2.4585920564,-0.2938052778,0.0532586413\C 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WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 48 minutes 24.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 3.5 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:26:16 2020.