Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049601/Gau-1258200.inp" -scrdir="/home/rzepa/ax3-run/10049601/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 1258229. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.544489.ax4-login/rwf ---------------------------------------------------------------------- # opt freq(vcd) b3lyp/def2tzvpp scrf=(cpcm,solvent=chloroform) empiric aldispersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver=10 ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,70=2101,71=1,72=7,74=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,6=10,38=5,53=7,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,70=2105,71=1,72=7,74=-5,75=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,53=7,87=14/2; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; -- 4a -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.96675 -0.36927 -0.70181 C 2.86206 -1.33984 -0.02391 C 2.93404 0.13412 0.38286 H 2.26267 -0.04465 -1.69242 H 2.38927 -1.94903 0.7401 H 3.77745 0.71267 0.02773 C 2.40404 0.52019 1.70469 H 2.93337 1.35803 2.19748 O 1.45609 -0.01473 2.24379 C 4.02103 -1.97469 -0.7512 H 4.81084 -2.26123 -0.05274 H 3.69317 -2.87335 -1.28095 H 4.44782 -1.28772 -1.486 C 0.49107 -0.37852 -0.49043 C -0.29733 0.77953 -0.40246 C -0.17823 -1.60315 -0.37996 C -1.66759 0.74204 -0.19302 C -1.54994 -1.67811 -0.19702 H 0.39981 -2.51527 -0.43711 C -2.27665 -0.49666 -0.10352 H -2.23927 1.65232 -0.10231 H -2.05762 -2.6286 -0.12208 N 0.30205 2.12152 -0.50714 O -0.2359 3.02952 0.11252 O 1.29244 2.25536 -1.214 N -3.73428 -0.55661 0.09992 O -4.24897 -1.6634 0.18866 O -4.34457 0.50183 0.16822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 estimate D2E/DX2 ! ! R2 R(1,3) 1.538 estimate D2E/DX2 ! ! R3 R(1,4) 1.0836 estimate D2E/DX2 ! ! R4 R(1,14) 1.4908 estimate D2E/DX2 ! ! R5 R(2,3) 1.5307 estimate D2E/DX2 ! ! R6 R(2,5) 1.0855 estimate D2E/DX2 ! ! R7 R(2,10) 1.5084 estimate D2E/DX2 ! ! R8 R(3,6) 1.0827 estimate D2E/DX2 ! ! R9 R(3,7) 1.4755 estimate D2E/DX2 ! ! R10 R(7,8) 1.1068 estimate D2E/DX2 ! ! R11 R(7,9) 1.2146 estimate D2E/DX2 ! ! R12 R(10,11) 1.0926 estimate D2E/DX2 ! ! R13 R(10,12) 1.0935 estimate D2E/DX2 ! ! R14 R(10,13) 1.0927 estimate D2E/DX2 ! ! R15 R(14,15) 1.4037 estimate D2E/DX2 ! ! R16 R(14,16) 1.4 estimate D2E/DX2 ! ! R17 R(15,17) 1.3867 estimate D2E/DX2 ! ! R18 R(15,23) 1.4735 estimate D2E/DX2 ! ! R19 R(16,18) 1.3859 estimate D2E/DX2 ! ! R20 R(16,19) 1.0814 estimate D2E/DX2 ! ! R21 R(17,20) 1.3832 estimate D2E/DX2 ! ! R22 R(17,21) 1.0787 estimate D2E/DX2 ! ! R23 R(18,20) 1.3902 estimate D2E/DX2 ! ! R24 R(18,22) 1.0802 estimate D2E/DX2 ! ! R25 R(20,26) 1.473 estimate D2E/DX2 ! ! R26 R(23,24) 1.2239 estimate D2E/DX2 ! ! R27 R(23,25) 1.2241 estimate D2E/DX2 ! ! R28 R(26,27) 1.2238 estimate D2E/DX2 ! ! R29 R(26,28) 1.2237 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.6585 estimate D2E/DX2 ! ! A2 A(2,1,14) 121.8887 estimate D2E/DX2 ! ! A3 A(3,1,4) 112.0179 estimate D2E/DX2 ! ! A4 A(3,1,14) 121.6402 estimate D2E/DX2 ! ! A5 A(4,1,14) 113.6905 estimate D2E/DX2 ! ! A6 A(1,2,5) 115.1944 estimate D2E/DX2 ! ! A7 A(1,2,10) 121.2293 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.9519 estimate D2E/DX2 ! ! A9 A(3,2,10) 119.8192 estimate D2E/DX2 ! ! A10 A(5,2,10) 115.9644 estimate D2E/DX2 ! ! A11 A(1,3,6) 115.6902 estimate D2E/DX2 ! ! A12 A(1,3,7) 119.4392 estimate D2E/DX2 ! ! A13 A(2,3,6) 117.6466 estimate D2E/DX2 ! ! A14 A(2,3,7) 118.236 estimate D2E/DX2 ! ! A15 A(6,3,7) 115.7115 estimate D2E/DX2 ! ! A16 A(3,7,8) 115.1594 estimate D2E/DX2 ! ! A17 A(3,7,9) 124.2429 estimate D2E/DX2 ! ! A18 A(8,7,9) 120.5973 estimate D2E/DX2 ! ! A19 A(2,10,11) 110.951 estimate D2E/DX2 ! ! A20 A(2,10,12) 110.4328 estimate D2E/DX2 ! ! A21 A(2,10,13) 111.0844 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.1137 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.2052 estimate D2E/DX2 ! ! A24 A(12,10,13) 107.9391 estimate D2E/DX2 ! ! A25 A(1,14,15) 124.0375 estimate D2E/DX2 ! ! A26 A(1,14,16) 119.3314 estimate D2E/DX2 ! ! A27 A(15,14,16) 116.6291 estimate D2E/DX2 ! ! A28 A(14,15,17) 122.8311 estimate D2E/DX2 ! ! A29 A(14,15,23) 121.2289 estimate D2E/DX2 ! ! A30 A(17,15,23) 115.9323 estimate D2E/DX2 ! ! A31 A(14,16,18) 122.068 estimate D2E/DX2 ! ! A32 A(14,16,19) 118.5629 estimate D2E/DX2 ! ! A33 A(18,16,19) 119.3688 estimate D2E/DX2 ! ! A34 A(15,17,20) 117.975 estimate D2E/DX2 ! ! A35 A(15,17,21) 120.9021 estimate D2E/DX2 ! ! A36 A(20,17,21) 121.1229 estimate D2E/DX2 ! ! A37 A(16,18,20) 118.7049 estimate D2E/DX2 ! ! A38 A(16,18,22) 121.4626 estimate D2E/DX2 ! ! A39 A(20,18,22) 119.8319 estimate D2E/DX2 ! ! A40 A(17,20,18) 121.7704 estimate D2E/DX2 ! ! A41 A(17,20,26) 118.7583 estimate D2E/DX2 ! ! A42 A(18,20,26) 119.4711 estimate D2E/DX2 ! ! A43 A(15,23,24) 117.4479 estimate D2E/DX2 ! ! A44 A(15,23,25) 118.0154 estimate D2E/DX2 ! ! A45 A(24,23,25) 124.5332 estimate D2E/DX2 ! ! A46 A(20,26,27) 117.5808 estimate D2E/DX2 ! ! A47 A(20,26,28) 117.7774 estimate D2E/DX2 ! ! A48 A(27,26,28) 124.6418 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -156.1219 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -7.7937 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -8.7849 estimate D2E/DX2 ! ! D4 D(14,1,2,10) 139.5433 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -1.3717 estimate D2E/DX2 ! ! D6 D(4,1,3,7) 144.1465 estimate D2E/DX2 ! ! D7 D(14,1,3,6) -140.6817 estimate D2E/DX2 ! ! D8 D(14,1,3,7) 4.8365 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 141.9312 estimate D2E/DX2 ! ! D10 D(2,1,14,16) -38.6075 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 68.845 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -111.6938 estimate D2E/DX2 ! ! D13 D(4,1,14,15) -69.8523 estimate D2E/DX2 ! ! D14 D(4,1,14,16) 109.609 estimate D2E/DX2 ! ! D15 D(5,2,3,6) 147.9761 estimate D2E/DX2 ! ! D16 D(5,2,3,7) 1.1302 estimate D2E/DX2 ! ! D17 D(10,2,3,6) 7.1638 estimate D2E/DX2 ! ! D18 D(10,2,3,7) -139.6821 estimate D2E/DX2 ! ! D19 D(1,2,10,11) 153.4094 estimate D2E/DX2 ! ! D20 D(1,2,10,12) -86.7289 estimate D2E/DX2 ! ! D21 D(1,2,10,13) 33.0007 estimate D2E/DX2 ! ! D22 D(3,2,10,11) 80.8283 estimate D2E/DX2 ! ! D23 D(3,2,10,12) -159.31 estimate D2E/DX2 ! ! D24 D(3,2,10,13) -39.5804 estimate D2E/DX2 ! ! D25 D(5,2,10,11) -58.4908 estimate D2E/DX2 ! ! D26 D(5,2,10,12) 61.3709 estimate D2E/DX2 ! ! D27 D(5,2,10,13) -178.8995 estimate D2E/DX2 ! ! D28 D(1,3,7,8) -146.0111 estimate D2E/DX2 ! ! D29 D(1,3,7,9) 33.7595 estimate D2E/DX2 ! ! D30 D(2,3,7,8) 146.9736 estimate D2E/DX2 ! ! D31 D(2,3,7,9) -33.2558 estimate D2E/DX2 ! ! D32 D(6,3,7,8) -0.4999 estimate D2E/DX2 ! ! D33 D(6,3,7,9) 179.2706 estimate D2E/DX2 ! ! D34 D(1,14,15,17) -179.3894 estimate D2E/DX2 ! ! D35 D(1,14,15,23) -0.4455 estimate D2E/DX2 ! ! D36 D(16,14,15,17) 1.136 estimate D2E/DX2 ! ! D37 D(16,14,15,23) -179.9201 estimate D2E/DX2 ! ! D38 D(1,14,16,18) -179.3073 estimate D2E/DX2 ! ! D39 D(1,14,16,19) 0.877 estimate D2E/DX2 ! ! D40 D(15,14,16,18) 0.1933 estimate D2E/DX2 ! ! D41 D(15,14,16,19) -179.6224 estimate D2E/DX2 ! ! D42 D(14,15,17,20) -1.7297 estimate D2E/DX2 ! ! D43 D(14,15,17,21) 178.2337 estimate D2E/DX2 ! ! D44 D(23,15,17,20) 179.2745 estimate D2E/DX2 ! ! D45 D(23,15,17,21) -0.7622 estimate D2E/DX2 ! ! D46 D(14,15,23,24) -149.1835 estimate D2E/DX2 ! ! D47 D(14,15,23,25) 31.4605 estimate D2E/DX2 ! ! D48 D(17,15,23,24) 29.8297 estimate D2E/DX2 ! ! D49 D(17,15,23,25) -149.5262 estimate D2E/DX2 ! ! D50 D(14,16,18,20) -0.8563 estimate D2E/DX2 ! ! D51 D(14,16,18,22) 179.4303 estimate D2E/DX2 ! ! D52 D(19,16,18,20) 178.9579 estimate D2E/DX2 ! ! D53 D(19,16,18,22) -0.7554 estimate D2E/DX2 ! ! D54 D(15,17,20,18) 1.0122 estimate D2E/DX2 ! ! D55 D(15,17,20,26) -179.1538 estimate D2E/DX2 ! ! D56 D(21,17,20,18) -178.951 estimate D2E/DX2 ! ! D57 D(21,17,20,26) 0.8829 estimate D2E/DX2 ! ! D58 D(16,18,20,17) 0.2362 estimate D2E/DX2 ! ! D59 D(16,18,20,26) -179.5966 estimate D2E/DX2 ! ! D60 D(22,18,20,17) 179.9544 estimate D2E/DX2 ! ! D61 D(22,18,20,26) 0.1216 estimate D2E/DX2 ! ! D62 D(17,20,26,27) -179.3259 estimate D2E/DX2 ! ! D63 D(17,20,26,28) 0.6751 estimate D2E/DX2 ! ! D64 D(18,20,26,27) 0.5119 estimate D2E/DX2 ! ! D65 D(18,20,26,28) -179.487 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966745 -0.369274 -0.701805 2 6 0 2.862055 -1.339836 -0.023911 3 6 0 2.934038 0.134118 0.382862 4 1 0 2.262667 -0.044651 -1.692419 5 1 0 2.389267 -1.949026 0.740098 6 1 0 3.777452 0.712671 0.027734 7 6 0 2.404036 0.520187 1.704688 8 1 0 2.933373 1.358032 2.197482 9 8 0 1.456087 -0.014725 2.243789 10 6 0 4.021026 -1.974686 -0.751204 11 1 0 4.810840 -2.261231 -0.052736 12 1 0 3.693165 -2.873354 -1.280951 13 1 0 4.447817 -1.287719 -1.486003 14 6 0 0.491067 -0.378522 -0.490428 15 6 0 -0.297328 0.779528 -0.402460 16 6 0 -0.178230 -1.603152 -0.379957 17 6 0 -1.667589 0.742039 -0.193016 18 6 0 -1.549940 -1.678113 -0.197022 19 1 0 0.399806 -2.515269 -0.437114 20 6 0 -2.276651 -0.496655 -0.103524 21 1 0 -2.239273 1.652318 -0.102305 22 1 0 -2.057619 -2.628600 -0.122084 23 7 0 0.302045 2.121520 -0.507139 24 8 0 -0.235903 3.029519 0.112516 25 8 0 1.292444 2.255355 -1.213999 26 7 0 -3.734276 -0.556609 0.099923 27 8 0 -4.248966 -1.663397 0.188655 28 8 0 -4.344569 0.501829 0.168222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484288 0.000000 3 C 1.538038 1.530747 0.000000 4 H 1.083636 2.195607 2.188490 0.000000 5 H 2.180189 1.085519 2.182632 3.091894 0.000000 6 H 2.231926 2.247978 1.082676 2.413926 3.085312 7 C 2.602609 2.580217 1.475525 3.446645 2.650974 8 H 3.510530 3.495449 2.188792 4.189116 3.654675 9 O 3.010482 2.979115 2.381080 4.018109 2.621723 10 C 2.607654 1.508378 2.629582 2.775382 2.210719 11 H 3.477020 2.155821 3.074057 3.754327 2.567114 12 H 3.096184 2.150016 3.519863 3.196434 2.576659 13 H 2.759389 2.157561 2.793887 2.522441 3.103302 14 C 1.490769 2.600644 2.644531 2.166753 2.753877 15 C 2.556439 3.823180 3.387479 2.982757 3.996028 16 C 2.495388 3.072367 3.645026 3.179538 2.822444 17 C 3.834353 4.988033 4.677197 4.279486 4.956875 18 C 3.786151 4.428329 4.870986 4.409125 4.058194 19 H 2.670328 2.759538 3.756853 3.339161 2.380003 20 C 4.287257 5.208031 5.271217 4.830559 4.959019 21 H 4.704978 5.914616 5.413267 5.067113 5.924753 22 H 4.651466 5.086624 5.727497 5.273293 4.580390 23 N 3.002195 4.332222 3.416029 3.152971 4.741460 24 O 4.131171 5.357912 4.301739 4.353293 5.663152 25 O 2.757844 4.099437 3.121609 2.541701 4.764277 26 N 5.760165 6.643821 6.709960 6.279961 6.312403 27 O 6.411142 7.121551 7.407045 6.968511 6.667219 28 O 6.430276 7.440704 7.291049 6.885942 7.188761 6 7 8 9 10 6 H 0.000000 7 C 2.176120 0.000000 8 H 2.415940 1.106810 0.000000 9 O 3.290705 1.214647 2.017171 0.000000 10 C 2.808551 3.856223 4.580911 4.403447 0.000000 11 H 3.149359 4.076461 4.656976 4.644909 1.092599 12 H 3.818290 4.700214 5.530046 5.059651 1.093494 13 H 2.596603 4.198342 4.781381 4.947960 1.092705 14 C 3.501360 3.047239 4.025585 2.922252 3.882828 15 C 4.097971 3.435797 4.187099 3.272298 5.133761 16 C 4.601811 3.939849 5.009379 3.475361 4.231975 17 C 5.449593 4.497625 5.221377 4.033369 6.328705 18 C 5.843584 4.907438 5.920466 4.214335 5.606312 19 H 4.695122 4.221167 5.325647 3.815192 3.674795 20 C 6.175100 5.119808 5.989895 4.435704 6.501138 21 H 6.091045 5.109527 5.668500 4.683895 7.264129 22 H 6.725667 5.758326 6.795853 4.977532 6.146000 23 N 3.788060 3.445985 3.849906 3.669191 5.537986 24 O 4.634867 3.975052 4.145511 4.083207 6.626426 25 O 3.177584 3.572839 3.890506 4.139606 5.054957 26 N 7.618552 6.435343 7.247285 5.641779 7.929695 27 O 8.372275 7.164414 8.046764 6.284053 8.329046 28 O 8.125972 6.921325 7.603908 6.182428 8.772779 11 12 13 14 15 11 H 0.000000 12 H 1.769860 0.000000 13 H 1.770245 1.767989 0.000000 14 C 4.732505 4.135522 4.180153 0.000000 15 C 5.954990 5.480815 5.288098 1.403704 0.000000 16 C 5.042912 4.172877 4.766880 1.399957 2.385761 17 C 7.142083 6.556855 6.571904 2.450287 1.386682 18 C 6.389082 5.485768 6.147111 2.437362 2.766088 19 H 4.435031 3.418552 4.358146 2.139359 3.367920 20 C 7.304029 6.532514 6.910535 2.797126 2.373968 21 H 8.063648 7.554120 7.434757 3.424866 2.150118 22 H 6.878626 5.871490 6.780777 3.419697 3.846111 23 N 6.304302 6.086645 5.456053 2.507233 1.473482 24 O 7.313615 7.226565 6.567423 3.536491 2.308990 25 O 5.841848 5.663179 4.752235 2.846589 2.316039 26 N 8.714818 7.901962 8.366381 4.270100 3.721594 27 O 9.082718 8.167079 8.864516 4.957819 4.683241 28 O 9.565816 8.837258 9.123869 4.959054 4.096700 16 17 18 19 20 16 C 0.000000 17 C 2.784431 0.000000 18 C 1.385883 2.423013 0.000000 19 H 1.081365 3.865716 2.135412 0.000000 20 C 2.388330 1.383231 1.390214 3.368903 0.000000 21 H 3.863039 1.078730 3.402341 4.944251 2.149298 22 H 2.156420 3.393871 1.080176 2.480126 2.143247 23 N 3.757662 2.425098 4.238305 4.638348 3.696947 24 O 4.659130 2.715813 4.897377 5.608110 4.079856 25 O 4.212670 3.477690 4.958383 4.915202 4.641676 26 N 3.737780 2.458352 2.473312 4.606017 1.472975 27 O 4.110698 3.548986 2.726482 4.767426 2.310126 28 O 4.699981 2.711903 3.563075 5.654945 2.312380 21 22 23 24 25 21 H 0.000000 22 H 4.284816 0.000000 23 N 2.615786 5.317887 0.000000 24 O 2.440558 5.948781 1.223856 0.000000 25 O 3.751339 6.022310 1.224113 2.166753 0.000000 26 N 2.674937 2.674624 4.881883 5.009899 5.907745 27 O 3.888122 2.414576 5.959985 6.175268 6.930460 28 O 2.414349 3.887673 4.966944 4.824257 6.063110 26 27 28 26 N 0.000000 27 O 1.223830 0.000000 28 O 1.223688 2.167432 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966745 -0.369274 -0.701805 2 6 0 2.862055 -1.339836 -0.023911 3 6 0 2.934038 0.134118 0.382862 4 1 0 2.262667 -0.044651 -1.692419 5 1 0 2.389267 -1.949026 0.740098 6 1 0 3.777452 0.712671 0.027734 7 6 0 2.404036 0.520187 1.704688 8 1 0 2.933373 1.358032 2.197482 9 8 0 1.456087 -0.014725 2.243789 10 6 0 4.021026 -1.974686 -0.751204 11 1 0 4.810840 -2.261231 -0.052736 12 1 0 3.693165 -2.873354 -1.280951 13 1 0 4.447817 -1.287719 -1.486003 14 6 0 0.491067 -0.378522 -0.490428 15 6 0 -0.297328 0.779528 -0.402460 16 6 0 -0.178230 -1.603152 -0.379957 17 6 0 -1.667589 0.742039 -0.193016 18 6 0 -1.549940 -1.678113 -0.197022 19 1 0 0.399806 -2.515269 -0.437114 20 6 0 -2.276651 -0.496655 -0.103524 21 1 0 -2.239273 1.652318 -0.102305 22 1 0 -2.057619 -2.628600 -0.122084 23 7 0 0.302045 2.121520 -0.507139 24 8 0 -0.235903 3.029519 0.112516 25 8 0 1.292444 2.255355 -1.213999 26 7 0 -3.734276 -0.556609 0.099923 27 8 0 -4.248966 -1.663397 0.188655 28 8 0 -4.344569 0.501829 0.168222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7065671 0.2860982 0.2377749 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1322.4690552441 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1322.4091831122 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29652 LenP2D= 63625. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.76D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15622572. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2247 585. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1723 1116. Error on total polarization charges = 0.01052 SCF Done: E(RB3LYP) = -911.020178827 A.U. after 18 cycles NFock= 18 Conv=0.95D-10 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18319 -19.18208 -19.17994 -19.17980 -19.13632 Alpha occ. eigenvalues -- -14.57506 -14.57378 -10.27341 -10.26431 -10.26039 Alpha occ. eigenvalues -- -10.24295 -10.23066 -10.22452 -10.21853 -10.21541 Alpha occ. eigenvalues -- -10.21002 -10.20606 -10.17843 -1.25488 -1.25230 Alpha occ. eigenvalues -- -1.08123 -1.07896 -1.06191 -0.92972 -0.89886 Alpha occ. eigenvalues -- -0.84989 -0.81729 -0.74730 -0.73611 -0.73082 Alpha occ. eigenvalues -- -0.68062 -0.64881 -0.61636 -0.60696 -0.58737 Alpha occ. eigenvalues -- -0.57055 -0.56371 -0.55890 -0.54872 -0.54148 Alpha occ. eigenvalues -- -0.53676 -0.53516 -0.50065 -0.49740 -0.48089 Alpha occ. eigenvalues -- -0.46714 -0.45604 -0.43443 -0.42858 -0.41668 Alpha occ. eigenvalues -- -0.41071 -0.40782 -0.39954 -0.37783 -0.34761 Alpha occ. eigenvalues -- -0.34203 -0.34024 -0.33651 -0.33168 -0.32265 Alpha occ. eigenvalues -- -0.32062 -0.31657 -0.30029 -0.29407 -0.27218 Alpha virt. eigenvalues -- -0.11829 -0.11008 -0.05289 -0.04099 -0.02017 Alpha virt. eigenvalues -- 0.03580 0.04299 0.05132 0.06846 0.07726 Alpha virt. eigenvalues -- 0.08059 0.08935 0.09797 0.10340 0.10823 Alpha virt. eigenvalues -- 0.10867 0.11932 0.12179 0.13269 0.13970 Alpha virt. eigenvalues -- 0.14436 0.15587 0.15992 0.16872 0.17616 Alpha virt. eigenvalues -- 0.18714 0.19035 0.19543 0.20995 0.21824 Alpha virt. eigenvalues -- 0.22159 0.22568 0.22903 0.23468 0.24028 Alpha virt. eigenvalues -- 0.24583 0.26003 0.26616 0.27349 0.27752 Alpha virt. eigenvalues -- 0.28618 0.29214 0.30269 0.30519 0.30815 Alpha virt. eigenvalues -- 0.31238 0.32488 0.33215 0.33342 0.34222 Alpha virt. eigenvalues -- 0.34731 0.35171 0.35664 0.36460 0.37097 Alpha virt. eigenvalues -- 0.37463 0.38118 0.38272 0.39012 0.39259 Alpha virt. eigenvalues -- 0.40748 0.41640 0.41842 0.42395 0.42708 Alpha virt. eigenvalues -- 0.43138 0.43623 0.44108 0.44339 0.44560 Alpha virt. eigenvalues -- 0.45267 0.45787 0.46023 0.46345 0.47066 Alpha virt. eigenvalues -- 0.47521 0.48259 0.48736 0.49054 0.50118 Alpha virt. eigenvalues -- 0.50600 0.51716 0.51961 0.52781 0.53171 Alpha virt. eigenvalues -- 0.54666 0.55150 0.56241 0.56662 0.57310 Alpha virt. eigenvalues -- 0.58834 0.59210 0.59910 0.60507 0.60993 Alpha virt. eigenvalues -- 0.61649 0.62612 0.63371 0.63944 0.64554 Alpha virt. eigenvalues -- 0.65136 0.66610 0.66979 0.68419 0.69689 Alpha virt. eigenvalues -- 0.70047 0.70894 0.71448 0.73194 0.73474 Alpha virt. eigenvalues -- 0.74204 0.74746 0.75621 0.77540 0.78042 Alpha virt. eigenvalues -- 0.79157 0.80119 0.81125 0.82021 0.82594 Alpha virt. eigenvalues -- 0.83591 0.84714 0.85654 0.86338 0.87170 Alpha virt. eigenvalues -- 0.87763 0.88653 0.90694 0.91513 0.91812 Alpha virt. eigenvalues -- 0.93213 0.94732 0.94946 0.95400 0.96705 Alpha virt. eigenvalues -- 0.97021 0.98291 0.98915 0.99625 1.00344 Alpha virt. eigenvalues -- 1.00830 1.01465 1.03429 1.03602 1.04383 Alpha virt. eigenvalues -- 1.04643 1.05473 1.06925 1.07443 1.07723 Alpha virt. eigenvalues -- 1.09947 1.10628 1.11247 1.13311 1.13726 Alpha virt. eigenvalues -- 1.14983 1.15384 1.16472 1.17329 1.18448 Alpha virt. eigenvalues -- 1.19388 1.20307 1.20854 1.21103 1.23030 Alpha virt. eigenvalues -- 1.24275 1.25064 1.26065 1.26604 1.27211 Alpha virt. eigenvalues -- 1.27840 1.28649 1.29747 1.30953 1.32416 Alpha virt. eigenvalues -- 1.32979 1.33553 1.34658 1.36092 1.37311 Alpha virt. eigenvalues -- 1.37701 1.38701 1.39228 1.40022 1.40433 Alpha virt. eigenvalues -- 1.41254 1.42635 1.42922 1.43704 1.44019 Alpha virt. eigenvalues -- 1.44423 1.46780 1.47639 1.48498 1.48708 Alpha virt. eigenvalues -- 1.48970 1.49995 1.50522 1.50766 1.52062 Alpha virt. eigenvalues -- 1.53355 1.54409 1.56099 1.56861 1.57954 Alpha virt. eigenvalues -- 1.59007 1.59511 1.60014 1.60984 1.61822 Alpha virt. eigenvalues -- 1.63103 1.63178 1.64804 1.65658 1.66932 Alpha virt. eigenvalues -- 1.67734 1.68410 1.69429 1.71922 1.72415 Alpha virt. eigenvalues -- 1.73379 1.73955 1.75438 1.76211 1.77183 Alpha virt. eigenvalues -- 1.78876 1.80115 1.81043 1.84210 1.85756 Alpha virt. eigenvalues -- 1.87115 1.88561 1.89115 1.92424 1.93670 Alpha virt. eigenvalues -- 1.94892 1.95386 1.96185 1.97294 1.98810 Alpha virt. eigenvalues -- 1.99502 2.00610 2.01081 2.01974 2.02528 Alpha virt. eigenvalues -- 2.03983 2.05252 2.07288 2.07733 2.08601 Alpha virt. eigenvalues -- 2.09620 2.11237 2.12453 2.12723 2.13483 Alpha virt. eigenvalues -- 2.14725 2.15129 2.16761 2.18607 2.21267 Alpha virt. eigenvalues -- 2.21950 2.22598 2.23674 2.25359 2.25728 Alpha virt. eigenvalues -- 2.26928 2.29006 2.30255 2.31402 2.34267 Alpha virt. eigenvalues -- 2.36597 2.38087 2.41004 2.42793 2.43385 Alpha virt. eigenvalues -- 2.46243 2.47468 2.49716 2.50740 2.51276 Alpha virt. eigenvalues -- 2.52402 2.53997 2.54295 2.55187 2.56019 Alpha virt. eigenvalues -- 2.58327 2.58992 2.60085 2.61610 2.63998 Alpha virt. eigenvalues -- 2.64568 2.65697 2.66343 2.68812 2.69608 Alpha virt. eigenvalues -- 2.70359 2.70585 2.71329 2.72586 2.73638 Alpha virt. eigenvalues -- 2.74419 2.75251 2.76085 2.76879 2.77439 Alpha virt. eigenvalues -- 2.78286 2.79089 2.79432 2.80107 2.81817 Alpha virt. eigenvalues -- 2.83361 2.84316 2.84972 2.85656 2.85827 Alpha virt. eigenvalues -- 2.87165 2.87683 2.88418 2.89563 2.90581 Alpha virt. eigenvalues -- 2.91845 2.92083 2.93222 2.93915 2.95187 Alpha virt. eigenvalues -- 2.95626 2.96353 2.98053 2.99570 3.00668 Alpha virt. eigenvalues -- 3.00956 3.02439 3.03252 3.03795 3.04186 Alpha virt. eigenvalues -- 3.05419 3.06238 3.07058 3.07545 3.08653 Alpha virt. eigenvalues -- 3.09552 3.09758 3.10330 3.12284 3.12811 Alpha virt. eigenvalues -- 3.13430 3.14364 3.14565 3.15379 3.15957 Alpha virt. eigenvalues -- 3.17633 3.18133 3.19147 3.20318 3.21553 Alpha virt. eigenvalues -- 3.22666 3.23402 3.24385 3.25275 3.26065 Alpha virt. eigenvalues -- 3.26568 3.27685 3.28541 3.29539 3.29922 Alpha virt. eigenvalues -- 3.30870 3.32291 3.32717 3.33226 3.33653 Alpha virt. eigenvalues -- 3.35342 3.35995 3.37970 3.39370 3.40230 Alpha virt. eigenvalues -- 3.41191 3.42196 3.43669 3.44045 3.44665 Alpha virt. eigenvalues -- 3.45594 3.46177 3.46923 3.47671 3.48947 Alpha virt. eigenvalues -- 3.50046 3.50924 3.52447 3.54374 3.55051 Alpha virt. eigenvalues -- 3.57171 3.58085 3.58608 3.60177 3.61735 Alpha virt. eigenvalues -- 3.62554 3.64294 3.65239 3.67420 3.68703 Alpha virt. eigenvalues -- 3.68913 3.69892 3.71134 3.72529 3.72952 Alpha virt. eigenvalues -- 3.74283 3.75271 3.77266 3.77840 3.79079 Alpha virt. eigenvalues -- 3.79850 3.80797 3.81770 3.83519 3.84875 Alpha virt. eigenvalues -- 3.85343 3.86094 3.87356 3.88419 3.89358 Alpha virt. eigenvalues -- 3.90541 3.91145 3.92645 3.93591 3.93798 Alpha virt. eigenvalues -- 3.94754 3.95324 3.97345 3.98308 3.98948 Alpha virt. eigenvalues -- 3.99692 4.01147 4.01303 4.03232 4.04207 Alpha virt. eigenvalues -- 4.05476 4.05882 4.07066 4.08574 4.09705 Alpha virt. eigenvalues -- 4.09813 4.10558 4.12272 4.13436 4.14386 Alpha virt. eigenvalues -- 4.14725 4.14996 4.16620 4.17331 4.18253 Alpha virt. eigenvalues -- 4.20551 4.21284 4.22427 4.23463 4.24212 Alpha virt. eigenvalues -- 4.25260 4.26715 4.28654 4.29362 4.29566 Alpha virt. eigenvalues -- 4.30746 4.31389 4.32434 4.34249 4.35446 Alpha virt. eigenvalues -- 4.38107 4.38351 4.41182 4.42537 4.43084 Alpha virt. eigenvalues -- 4.46410 4.47121 4.47751 4.48691 4.49012 Alpha virt. eigenvalues -- 4.50358 4.52833 4.54771 4.56669 4.58015 Alpha virt. eigenvalues -- 4.59787 4.60526 4.61704 4.62238 4.62950 Alpha virt. eigenvalues -- 4.65127 4.65249 4.67366 4.69210 4.70352 Alpha virt. eigenvalues -- 4.71426 4.73418 4.73705 4.74186 4.74977 Alpha virt. eigenvalues -- 4.75662 4.77858 4.78095 4.79783 4.80755 Alpha virt. eigenvalues -- 4.83143 4.84950 4.85431 4.87212 4.89480 Alpha virt. eigenvalues -- 4.89647 4.90952 4.91431 4.94819 4.96173 Alpha virt. eigenvalues -- 4.97219 4.98568 5.01293 5.03105 5.03237 Alpha virt. eigenvalues -- 5.04764 5.06119 5.06528 5.07047 5.08427 Alpha virt. eigenvalues -- 5.09155 5.10502 5.11213 5.12109 5.12920 Alpha virt. eigenvalues -- 5.13255 5.14747 5.15880 5.16905 5.17764 Alpha virt. eigenvalues -- 5.19021 5.20134 5.21738 5.21971 5.24124 Alpha virt. eigenvalues -- 5.24307 5.26918 5.28974 5.29910 5.30410 Alpha virt. eigenvalues -- 5.32431 5.33015 5.34749 5.35875 5.38438 Alpha virt. eigenvalues -- 5.38678 5.39338 5.40367 5.41777 5.43173 Alpha virt. eigenvalues -- 5.44606 5.46727 5.47450 5.49960 5.52049 Alpha virt. eigenvalues -- 5.55325 5.57524 5.59113 5.61152 5.64595 Alpha virt. eigenvalues -- 5.64848 5.66319 5.67809 5.70075 5.71069 Alpha virt. eigenvalues -- 5.72328 5.73591 5.74684 5.79898 5.81925 Alpha virt. eigenvalues -- 5.86683 5.89662 5.90871 5.95684 5.96842 Alpha virt. eigenvalues -- 6.11677 6.13763 6.20874 6.25582 6.25666 Alpha virt. eigenvalues -- 6.30224 6.33461 6.35041 6.35435 6.37894 Alpha virt. eigenvalues -- 6.39257 6.39906 6.40725 6.42704 6.43124 Alpha virt. eigenvalues -- 6.44898 6.49338 6.56343 6.70844 6.78556 Alpha virt. eigenvalues -- 6.80810 6.82845 6.82962 6.84791 6.85421 Alpha virt. eigenvalues -- 6.87497 6.91452 6.91517 7.05589 7.08840 Alpha virt. eigenvalues -- 7.10091 7.10598 7.25107 7.25612 7.37029 Alpha virt. eigenvalues -- 7.41704 7.43605 7.44691 7.51776 7.53993 Alpha virt. eigenvalues -- 22.68806 22.95343 23.00238 23.03877 23.15854 Alpha virt. eigenvalues -- 23.18422 23.24698 23.37564 23.46562 23.64927 Alpha virt. eigenvalues -- 23.91150 32.51572 32.54009 43.89978 44.01114 Alpha virt. eigenvalues -- 44.05927 44.07318 44.12217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224935 0.234149 0.213428 0.440368 -0.036803 -0.027617 2 C 0.234149 5.102799 0.147705 -0.039937 0.440828 -0.022259 3 C 0.213428 0.147705 5.583550 -0.024678 -0.052852 0.424061 4 H 0.440368 -0.039937 -0.024678 0.528458 0.002163 -0.006625 5 H -0.036803 0.440828 -0.052852 0.002163 0.546201 0.002993 6 H -0.027617 -0.022259 0.424061 -0.006625 0.002993 0.531207 7 C -0.008186 -0.010006 0.175092 -0.000317 -0.001332 -0.016305 8 H 0.006307 0.012033 -0.149604 -0.000260 0.002019 -0.000237 9 O -0.008609 0.007123 -0.169308 -0.000145 0.017349 0.005061 10 C -0.033632 0.299768 -0.028748 -0.002745 -0.024897 -0.004614 11 H 0.009987 -0.045028 -0.005089 -0.000070 -0.003192 0.001178 12 H -0.005375 -0.045294 0.009271 0.000774 -0.002934 -0.000100 13 H -0.006726 -0.030325 -0.007727 0.002003 0.005086 0.001919 14 C 0.300647 -0.061933 -0.016202 -0.024819 -0.002148 0.001631 15 C -0.133690 0.022322 -0.012990 0.001079 -0.001020 0.000423 16 C -0.108964 -0.015230 -0.009255 -0.000192 0.006494 -0.000371 17 C 0.019031 -0.004824 0.006429 -0.000113 -0.000417 -0.000066 18 C 0.015096 -0.003708 0.003518 -0.000638 -0.001026 -0.000040 19 H -0.006594 0.000139 0.000081 0.000594 -0.001178 -0.000055 20 C -0.007437 0.001515 -0.001278 0.000089 0.000196 0.000029 21 H -0.000150 -0.000045 0.000031 0.000002 0.000000 -0.000001 22 H -0.000294 -0.000044 0.000046 0.000015 0.000023 -0.000000 23 N 0.003552 0.000549 0.004440 -0.002619 0.000135 0.000428 24 O -0.000967 0.000230 -0.001616 0.000120 -0.000000 -0.000070 25 O -0.008388 0.005434 -0.003164 0.003596 -0.000098 0.001838 26 N 0.000006 0.000002 0.000001 0.000001 0.000000 0.000000 27 O -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.008186 0.006307 -0.008609 -0.033632 0.009987 -0.005375 2 C -0.010006 0.012033 0.007123 0.299768 -0.045028 -0.045294 3 C 0.175092 -0.149604 -0.169308 -0.028748 -0.005089 0.009271 4 H -0.000317 -0.000260 -0.000145 -0.002745 -0.000070 0.000774 5 H -0.001332 0.002019 0.017349 -0.024897 -0.003192 -0.002934 6 H -0.016305 -0.000237 0.005061 -0.004614 0.001178 -0.000100 7 C 4.661024 0.479553 0.633843 0.000691 0.000447 -0.000230 8 H 0.479553 0.583529 -0.040963 -0.000283 -0.000060 0.000020 9 O 0.633843 -0.040963 7.887852 -0.000362 0.000064 0.000020 10 C 0.000691 -0.000283 -0.000362 4.792013 0.415967 0.416485 11 H 0.000447 -0.000060 0.000064 0.415967 0.581666 -0.023798 12 H -0.000230 0.000020 0.000020 0.416485 -0.023798 0.584995 13 H -0.000422 -0.000036 -0.000032 0.412302 -0.024633 -0.024546 14 C -0.021489 0.000173 -0.006699 0.003328 -0.000820 0.000361 15 C -0.006109 -0.001107 0.006148 -0.001506 0.000067 0.000098 16 C 0.002485 0.000929 0.015760 0.002113 -0.000157 -0.000291 17 C -0.000465 -0.000344 0.000762 0.000038 0.000000 0.000005 18 C -0.000358 -0.000115 -0.002475 0.000133 -0.000002 -0.000048 19 H 0.000063 0.000001 -0.000153 -0.000070 -0.000006 0.000348 20 C -0.000166 0.000080 0.000312 -0.000003 -0.000001 -0.000001 21 H 0.000036 -0.000006 0.000061 -0.000000 0.000000 0.000000 22 H 0.000002 -0.000001 -0.000025 -0.000000 -0.000000 -0.000001 23 N -0.000435 -0.000014 -0.001474 -0.000015 -0.000000 -0.000005 24 O 0.002711 0.000127 -0.000299 -0.000000 0.000000 -0.000000 25 O 0.001228 0.000073 0.000189 -0.000328 0.000005 0.000001 26 N -0.000000 -0.000000 -0.000005 -0.000000 0.000000 -0.000000 27 O -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 28 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.006726 0.300647 -0.133690 -0.108964 0.019031 0.015096 2 C -0.030325 -0.061933 0.022322 -0.015230 -0.004824 -0.003708 3 C -0.007727 -0.016202 -0.012990 -0.009255 0.006429 0.003518 4 H 0.002003 -0.024819 0.001079 -0.000192 -0.000113 -0.000638 5 H 0.005086 -0.002148 -0.001020 0.006494 -0.000417 -0.001026 6 H 0.001919 0.001631 0.000423 -0.000371 -0.000066 -0.000040 7 C -0.000422 -0.021489 -0.006109 0.002485 -0.000465 -0.000358 8 H -0.000036 0.000173 -0.001107 0.000929 -0.000344 -0.000115 9 O -0.000032 -0.006699 0.006148 0.015760 0.000762 -0.002475 10 C 0.412302 0.003328 -0.001506 0.002113 0.000038 0.000133 11 H -0.024633 -0.000820 0.000067 -0.000157 0.000000 -0.000002 12 H -0.024546 0.000361 0.000098 -0.000291 0.000005 -0.000048 13 H 0.592532 0.001816 -0.000086 0.000075 -0.000007 -0.000006 14 C 0.001816 5.250792 0.216339 0.361961 0.087529 0.036883 15 C -0.000086 0.216339 5.683435 0.057553 0.170117 -0.138406 16 C 0.000075 0.361961 0.057553 5.140010 -0.190689 0.377737 17 C -0.000007 0.087529 0.170117 -0.190689 5.313449 0.018370 18 C -0.000006 0.036883 -0.138406 0.377737 0.018370 5.112259 19 H 0.000006 -0.034227 0.004364 0.420872 0.000712 -0.026555 20 C 0.000002 -0.110808 0.065593 0.041120 0.248667 0.309420 21 H -0.000000 0.009428 -0.027798 -0.002159 0.387710 0.004791 22 H 0.000000 0.005820 -0.000824 -0.019031 0.005563 0.402355 23 N 0.000018 -0.009084 0.261476 0.005225 -0.033992 0.000724 24 O -0.000000 0.004022 -0.116905 -0.001670 0.023884 0.001121 25 O -0.000032 -0.012731 -0.068504 -0.001447 0.008310 0.000293 26 N 0.000000 -0.000671 0.006779 0.005567 -0.046741 -0.050344 27 O -0.000000 0.001457 -0.003569 -0.004867 0.018921 0.044435 28 O -0.000000 0.001351 -0.009205 -0.002617 0.031575 0.022450 19 20 21 22 23 24 1 C -0.006594 -0.007437 -0.000150 -0.000294 0.003552 -0.000967 2 C 0.000139 0.001515 -0.000045 -0.000044 0.000549 0.000230 3 C 0.000081 -0.001278 0.000031 0.000046 0.004440 -0.001616 4 H 0.000594 0.000089 0.000002 0.000015 -0.002619 0.000120 5 H -0.001178 0.000196 0.000000 0.000023 0.000135 -0.000000 6 H -0.000055 0.000029 -0.000001 -0.000000 0.000428 -0.000070 7 C 0.000063 -0.000166 0.000036 0.000002 -0.000435 0.002711 8 H 0.000001 0.000080 -0.000006 -0.000001 -0.000014 0.000127 9 O -0.000153 0.000312 0.000061 -0.000025 -0.001474 -0.000299 10 C -0.000070 -0.000003 -0.000000 -0.000000 -0.000015 -0.000000 11 H -0.000006 -0.000001 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000348 -0.000001 0.000000 -0.000001 -0.000005 -0.000000 13 H 0.000006 0.000002 -0.000000 0.000000 0.000018 -0.000000 14 C -0.034227 -0.110808 0.009428 0.005820 -0.009084 0.004022 15 C 0.004364 0.065593 -0.027798 -0.000824 0.261476 -0.116905 16 C 0.420872 0.041120 -0.002159 -0.019031 0.005225 -0.001670 17 C 0.000712 0.248667 0.387710 0.005563 -0.033992 0.023884 18 C -0.026555 0.309420 0.004791 0.402355 0.000724 0.001121 19 H 0.472909 0.008251 0.000047 -0.002652 -0.000217 0.000012 20 C 0.008251 5.368474 -0.018718 -0.030312 0.006427 -0.010945 21 H 0.000047 -0.018718 0.428919 -0.000203 -0.002589 0.021461 22 H -0.002652 -0.030312 -0.000203 0.442729 0.000016 0.000006 23 N -0.000217 0.006427 -0.002589 0.000016 5.577590 0.376977 24 O 0.000012 -0.010945 0.021461 0.000006 0.376977 8.136887 25 O -0.000002 -0.002984 0.000869 0.000002 0.355399 -0.111441 26 N -0.000177 0.395873 -0.006409 -0.005573 -0.000091 0.000066 27 O -0.000113 -0.154655 0.001275 0.024381 0.000003 0.000000 28 O 0.000005 -0.143228 0.025213 0.001062 0.000023 -0.000035 25 26 27 28 1 C -0.008388 0.000006 -0.000002 -0.000000 2 C 0.005434 0.000002 -0.000000 -0.000000 3 C -0.003164 0.000001 0.000000 0.000000 4 H 0.003596 0.000001 -0.000000 -0.000000 5 H -0.000098 0.000000 0.000000 0.000000 6 H 0.001838 0.000000 0.000000 0.000000 7 C 0.001228 -0.000000 -0.000001 -0.000000 8 H 0.000073 -0.000000 -0.000000 0.000000 9 O 0.000189 -0.000005 -0.000000 0.000000 10 C -0.000328 -0.000000 0.000000 0.000000 11 H 0.000005 0.000000 0.000000 -0.000000 12 H 0.000001 -0.000000 0.000000 0.000000 13 H -0.000032 0.000000 -0.000000 -0.000000 14 C -0.012731 -0.000671 0.001457 0.001351 15 C -0.068504 0.006779 -0.003569 -0.009205 16 C -0.001447 0.005567 -0.004867 -0.002617 17 C 0.008310 -0.046741 0.018921 0.031575 18 C 0.000293 -0.050344 0.044435 0.022450 19 H -0.000002 -0.000177 -0.000113 0.000005 20 C -0.002984 0.395873 -0.154655 -0.143228 21 H 0.000869 -0.006409 0.001275 0.025213 22 H 0.000002 -0.005573 0.024381 0.001062 23 N 0.355399 -0.000091 0.000003 0.000023 24 O -0.111441 0.000066 0.000000 -0.000035 25 O 8.152575 0.000006 -0.000000 -0.000001 26 N 0.000006 5.477546 0.391565 0.392889 27 O -0.000000 0.391565 8.130384 -0.123537 28 O -0.000001 0.392889 -0.123537 8.128761 Mulliken charges: 1 1 C -0.074071 2 C 0.004037 3 C -0.085141 4 H 0.123897 5 H 0.104409 6 H 0.107593 7 C 0.108645 8 H 0.108185 9 O -0.343998 10 C -0.245633 11 H 0.093476 12 H 0.090245 13 H 0.078819 14 C 0.018092 15 C 0.025927 16 C -0.080962 17 C -0.063414 18 C -0.125865 19 H 0.163595 20 C 0.034487 21 H 0.178233 22 H 0.176940 23 N 0.457552 24 O -0.323675 25 O -0.320699 26 N 0.439709 27 O -0.325678 28 O -0.324707 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049826 2 C 0.108446 3 C 0.022452 7 C 0.216830 9 O -0.343998 10 C 0.016907 14 C 0.018092 15 C 0.025927 16 C 0.082633 17 C 0.114819 18 C 0.051075 20 C 0.034487 23 N 0.457552 24 O -0.323675 25 O -0.320699 26 N 0.439709 27 O -0.325678 28 O -0.324707 Electronic spatial extent (au): = 4625.1100 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7021 Y= -4.1491 Z= -2.6588 Tot= 8.3188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.8464 YY= -108.1064 ZZ= -107.7951 XY= -5.5562 XZ= 2.5707 YZ= 3.7759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5971 YY= 1.1429 ZZ= 1.4542 XY= -5.5562 XZ= 2.5707 YZ= 3.7759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.6656 YYY= -39.2450 ZZZ= -11.3693 XYY= 4.1365 XXY= 15.1649 XXZ= -3.0663 XZZ= -10.2594 YZZ= 7.0993 YYZ= 4.0952 XYZ= 10.3132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4465.8621 YYYY= -1468.9291 ZZZZ= -571.8039 XXXY= -66.5768 XXXZ= 56.2031 YYYX= -17.0776 YYYZ= 4.9425 ZZZX= -16.5879 ZZZY= -2.3068 XXYY= -923.6701 XXZZ= -716.0738 YYZZ= -321.0713 XXYZ= 22.9074 YYXZ= 24.0588 ZZXY= 12.4299 N-N= 1.322409183112D+03 E-N=-4.773517687107D+03 KE= 9.067086727915D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29652 LenP2D= 63625. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000810375 -0.001058150 0.001820263 2 6 -0.000755439 0.001499428 -0.001056351 3 6 -0.001235613 -0.000792603 0.000478700 4 1 -0.000204886 -0.000654130 0.001429214 5 1 0.000821286 0.000670485 -0.001288570 6 1 -0.001267458 -0.000884757 0.000740274 7 6 0.001307722 -0.000407788 -0.001997081 8 1 -0.001084999 -0.001413386 -0.000385816 9 8 0.001436749 0.001351832 0.000129716 10 6 -0.000297649 0.000357384 0.000347316 11 1 -0.001131454 0.000388379 -0.000998874 12 1 0.000418115 0.001302639 0.000810250 13 1 -0.000639899 -0.000913994 0.001047817 14 6 -0.000535686 -0.000077271 -0.000578278 15 6 -0.000637183 -0.000437358 -0.000162303 16 6 -0.000926555 0.001180526 0.000162227 17 6 0.000663376 -0.001265076 0.000376940 18 6 0.000650595 0.001491651 -0.000100034 19 1 -0.000765930 0.001188820 0.000073684 20 6 0.000276989 0.000126973 -0.000060260 21 1 0.000787866 -0.001148514 -0.000379677 22 1 0.001054475 0.001036728 -0.000152527 23 7 0.000219130 0.000313102 -0.000333395 24 8 0.002034156 -0.002211931 -0.001976281 25 8 -0.003492116 0.000199850 0.002455641 26 7 0.000716954 0.000201702 -0.000155138 27 8 0.000751285 0.003575038 -0.000159385 28 8 0.001025792 -0.003619579 -0.000088072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619579 RMS 0.001168597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004222659 RMS 0.001157964 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00655 0.00720 0.00721 0.00726 0.00726 Eigenvalues --- 0.00888 0.01090 0.01090 0.01572 0.01732 Eigenvalues --- 0.01799 0.01818 0.02091 0.02096 0.02178 Eigenvalues --- 0.02219 0.02246 0.02271 0.02289 0.02321 Eigenvalues --- 0.02804 0.04245 0.04330 0.05711 0.05786 Eigenvalues --- 0.09396 0.10417 0.11549 0.14821 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17363 0.18374 0.22000 0.22373 Eigenvalues --- 0.23500 0.24610 0.24996 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25368 Eigenvalues --- 0.26050 0.31300 0.31514 0.32940 0.33365 Eigenvalues --- 0.34412 0.34502 0.34514 0.35087 0.35327 Eigenvalues --- 0.35336 0.35386 0.35559 0.35673 0.35830 Eigenvalues --- 0.35973 0.36148 0.42281 0.42835 0.45988 Eigenvalues --- 0.46812 0.47963 0.48115 0.93584 0.93695 Eigenvalues --- 0.93706 0.93768 0.97795 RFO step: Lambda=-4.84970066D-04 EMin= 6.55126075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01990848 RMS(Int)= 0.00008882 Iteration 2 RMS(Cart)= 0.00018026 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80490 -0.00274 0.00000 -0.00820 -0.00820 2.79669 R2 2.90647 -0.00098 0.00000 -0.00383 -0.00383 2.90264 R3 2.04777 -0.00156 0.00000 -0.00438 -0.00438 2.04340 R4 2.81714 -0.00196 0.00000 -0.00586 -0.00586 2.81128 R5 2.89269 -0.00186 0.00000 -0.00573 -0.00572 2.88697 R6 2.05133 -0.00164 0.00000 -0.00464 -0.00464 2.04669 R7 2.85042 -0.00233 0.00000 -0.00737 -0.00737 2.84305 R8 2.04596 -0.00170 0.00000 -0.00477 -0.00477 2.04119 R9 2.78834 -0.00274 0.00000 -0.00779 -0.00779 2.78055 R10 2.09157 -0.00176 0.00000 -0.00534 -0.00534 2.08623 R11 2.29535 -0.00166 0.00000 -0.00170 -0.00170 2.29366 R12 2.06471 -0.00156 0.00000 -0.00451 -0.00451 2.06020 R13 2.06640 -0.00159 0.00000 -0.00461 -0.00461 2.06180 R14 2.06491 -0.00153 0.00000 -0.00442 -0.00442 2.06049 R15 2.65262 -0.00206 0.00000 -0.00449 -0.00449 2.64812 R16 2.64554 -0.00301 0.00000 -0.00659 -0.00659 2.63894 R17 2.62045 -0.00269 0.00000 -0.00553 -0.00553 2.61492 R18 2.78448 -0.00206 0.00000 -0.00583 -0.00583 2.77865 R19 2.61894 -0.00329 0.00000 -0.00692 -0.00692 2.61202 R20 2.04348 -0.00142 0.00000 -0.00395 -0.00395 2.03954 R21 2.61393 -0.00289 0.00000 -0.00596 -0.00596 2.60797 R22 2.03850 -0.00142 0.00000 -0.00392 -0.00392 2.03459 R23 2.62712 -0.00280 0.00000 -0.00600 -0.00600 2.62113 R24 2.04124 -0.00142 0.00000 -0.00394 -0.00394 2.03730 R25 2.78352 -0.00253 0.00000 -0.00714 -0.00714 2.77638 R26 2.31275 -0.00353 0.00000 -0.00377 -0.00377 2.30898 R27 2.31324 -0.00422 0.00000 -0.00451 -0.00451 2.30873 R28 2.31270 -0.00356 0.00000 -0.00380 -0.00380 2.30891 R29 2.31244 -0.00365 0.00000 -0.00389 -0.00389 2.30855 A1 2.03608 -0.00043 0.00000 -0.00462 -0.00464 2.03144 A2 2.12736 0.00036 0.00000 -0.00047 -0.00049 2.12687 A3 1.95508 -0.00048 0.00000 -0.00020 -0.00021 1.95487 A4 2.12302 0.00080 0.00000 0.00790 0.00790 2.13092 A5 1.98427 -0.00014 0.00000 -0.00092 -0.00096 1.98332 A6 2.01052 0.00051 0.00000 0.00078 0.00078 2.01130 A7 2.11585 -0.00066 0.00000 -0.00020 -0.00020 2.11565 A8 1.95393 0.00052 0.00000 0.00281 0.00281 1.95674 A9 2.09124 -0.00076 0.00000 -0.00270 -0.00270 2.08854 A10 2.02396 0.00005 0.00000 -0.00089 -0.00089 2.02307 A11 2.01918 -0.00026 0.00000 -0.00095 -0.00095 2.01822 A12 2.08461 0.00121 0.00000 0.00935 0.00934 2.09395 A13 2.05332 -0.00019 0.00000 -0.00214 -0.00214 2.05118 A14 2.06361 0.00090 0.00000 0.00267 0.00267 2.06627 A15 2.01955 -0.00080 0.00000 -0.00477 -0.00478 2.01476 A16 2.00991 -0.00017 0.00000 0.00007 0.00006 2.00997 A17 2.16845 0.00132 0.00000 0.00597 0.00596 2.17441 A18 2.10482 -0.00115 0.00000 -0.00602 -0.00603 2.09879 A19 1.93646 0.00004 0.00000 0.00032 0.00032 1.93678 A20 1.92742 -0.00009 0.00000 -0.00062 -0.00062 1.92680 A21 1.93879 -0.00008 0.00000 -0.00048 -0.00048 1.93831 A22 1.88694 0.00002 0.00000 0.00007 0.00007 1.88701 A23 1.88854 0.00003 0.00000 0.00034 0.00034 1.88887 A24 1.88389 0.00008 0.00000 0.00039 0.00039 1.88429 A25 2.16486 0.00152 0.00000 0.00602 0.00602 2.17088 A26 2.08273 -0.00119 0.00000 -0.00482 -0.00482 2.07790 A27 2.03556 -0.00033 0.00000 -0.00120 -0.00120 2.03436 A28 2.14381 -0.00009 0.00000 -0.00011 -0.00011 2.14370 A29 2.11584 0.00067 0.00000 0.00257 0.00257 2.11841 A30 2.02340 -0.00058 0.00000 -0.00243 -0.00243 2.02097 A31 2.13049 0.00034 0.00000 0.00136 0.00136 2.13185 A32 2.06931 -0.00016 0.00000 -0.00062 -0.00062 2.06870 A33 2.08338 -0.00018 0.00000 -0.00074 -0.00074 2.08263 A34 2.05905 0.00005 0.00000 0.00032 0.00031 2.05937 A35 2.11014 -0.00012 0.00000 -0.00072 -0.00073 2.10941 A36 2.11399 0.00007 0.00000 0.00040 0.00039 2.11439 A37 2.07179 0.00009 0.00000 0.00001 0.00001 2.07180 A38 2.11992 -0.00050 0.00000 -0.00283 -0.00284 2.11709 A39 2.09146 0.00041 0.00000 0.00283 0.00283 2.09429 A40 2.12530 -0.00006 0.00000 -0.00045 -0.00045 2.12484 A41 2.07272 0.00007 0.00000 0.00037 0.00037 2.07309 A42 2.08516 -0.00000 0.00000 0.00009 0.00008 2.08525 A43 2.04985 0.00051 0.00000 0.00200 0.00197 2.05183 A44 2.05976 0.00049 0.00000 0.00191 0.00189 2.06164 A45 2.17351 -0.00100 0.00000 -0.00406 -0.00409 2.16943 A46 2.05217 0.00057 0.00000 0.00227 0.00227 2.05444 A47 2.05560 0.00079 0.00000 0.00315 0.00315 2.05875 A48 2.17541 -0.00136 0.00000 -0.00541 -0.00541 2.17000 D1 -2.72484 0.00021 0.00000 0.00544 0.00543 -2.71941 D2 -0.13603 0.00006 0.00000 0.00460 0.00459 -0.13144 D3 -0.15333 -0.00026 0.00000 -0.00646 -0.00645 -0.15978 D4 2.43549 -0.00042 0.00000 -0.00730 -0.00730 2.42819 D5 -0.02394 0.00004 0.00000 0.00274 0.00274 -0.02120 D6 2.51583 -0.00002 0.00000 0.00708 0.00709 2.52292 D7 -2.45536 -0.00011 0.00000 -0.00592 -0.00593 -2.46128 D8 0.08441 -0.00016 0.00000 -0.00157 -0.00157 0.08284 D9 2.47717 0.00050 0.00000 0.01987 0.01987 2.49704 D10 -0.67383 0.00048 0.00000 0.01902 0.01901 -0.65481 D11 1.20157 -0.00002 0.00000 0.01631 0.01632 1.21789 D12 -1.94942 -0.00004 0.00000 0.01545 0.01546 -1.93396 D13 -1.21915 -0.00006 0.00000 0.00718 0.00718 -1.21198 D14 1.91304 -0.00007 0.00000 0.00633 0.00632 1.91936 D15 2.58267 -0.00006 0.00000 0.00063 0.00062 2.58329 D16 0.01973 0.00037 0.00000 0.00975 0.00975 0.02948 D17 0.12503 0.00014 0.00000 0.00187 0.00187 0.12690 D18 -2.43791 0.00057 0.00000 0.01100 0.01100 -2.42691 D19 2.67750 0.00004 0.00000 0.00042 0.00042 2.67792 D20 -1.51370 0.00003 0.00000 0.00032 0.00032 -1.51338 D21 0.57597 0.00002 0.00000 0.00010 0.00010 0.57607 D22 1.41072 -0.00003 0.00000 0.00011 0.00011 1.41083 D23 -2.78048 -0.00003 0.00000 0.00000 0.00000 -2.78048 D24 -0.69081 -0.00005 0.00000 -0.00022 -0.00022 -0.69103 D25 -1.02086 0.00002 0.00000 0.00007 0.00007 -1.02079 D26 1.07112 0.00001 0.00000 -0.00003 -0.00003 1.07109 D27 -3.12239 0.00000 0.00000 -0.00025 -0.00025 -3.12264 D28 -2.54837 -0.00005 0.00000 -0.00542 -0.00542 -2.55379 D29 0.58921 0.00004 0.00000 0.00258 0.00259 0.59180 D30 2.56517 -0.00017 0.00000 -0.00797 -0.00797 2.55720 D31 -0.58042 -0.00008 0.00000 0.00003 0.00003 -0.58039 D32 -0.00873 0.00007 0.00000 0.00019 0.00018 -0.00854 D33 3.12886 0.00016 0.00000 0.00819 0.00819 3.13705 D34 -3.13094 0.00004 0.00000 0.00201 0.00201 -3.12892 D35 -0.00778 0.00007 0.00000 0.00374 0.00374 -0.00403 D36 0.01983 0.00006 0.00000 0.00287 0.00287 0.02269 D37 -3.14020 0.00009 0.00000 0.00460 0.00460 -3.13560 D38 -3.12950 -0.00001 0.00000 -0.00021 -0.00021 -3.12971 D39 0.01531 -0.00002 0.00000 -0.00031 -0.00031 0.01500 D40 0.00337 -0.00002 0.00000 -0.00096 -0.00096 0.00242 D41 -3.13500 -0.00002 0.00000 -0.00106 -0.00106 -3.13606 D42 -0.03019 -0.00008 0.00000 -0.00349 -0.00350 -0.03368 D43 3.11076 0.00012 0.00000 0.00496 0.00496 3.11572 D44 3.12893 -0.00012 0.00000 -0.00519 -0.00518 3.12375 D45 -0.01330 0.00008 0.00000 0.00327 0.00327 -0.01003 D46 -2.60374 0.00004 0.00000 0.00677 0.00677 -2.59697 D47 0.54909 0.00015 0.00000 0.02015 0.02015 0.56924 D48 0.52063 0.00007 0.00000 0.00840 0.00841 0.52903 D49 -2.60973 0.00018 0.00000 0.02178 0.02178 -2.58794 D50 -0.01495 -0.00001 0.00000 -0.00021 -0.00021 -0.01516 D51 3.13165 -0.00002 0.00000 -0.00094 -0.00094 3.13071 D52 3.12341 -0.00001 0.00000 -0.00011 -0.00011 3.12329 D53 -0.01318 -0.00002 0.00000 -0.00084 -0.00084 -0.01403 D54 0.01767 0.00006 0.00000 0.00219 0.00220 0.01986 D55 -3.12682 0.00010 0.00000 0.00432 0.00432 -3.12251 D56 -3.12328 -0.00014 0.00000 -0.00628 -0.00629 -3.12957 D57 0.01541 -0.00010 0.00000 -0.00416 -0.00416 0.01125 D58 0.00412 -0.00001 0.00000 -0.00042 -0.00042 0.00371 D59 -3.13455 -0.00005 0.00000 -0.00255 -0.00255 -3.13710 D60 3.14080 -0.00000 0.00000 0.00028 0.00029 3.14108 D61 0.00212 -0.00004 0.00000 -0.00185 -0.00185 0.00027 D62 -3.12983 -0.00002 0.00000 -0.00089 -0.00089 -3.13072 D63 0.01178 -0.00002 0.00000 -0.00102 -0.00102 0.01076 D64 0.00893 0.00002 0.00000 0.00118 0.00118 0.01012 D65 -3.13264 0.00002 0.00000 0.00105 0.00105 -3.13159 Item Value Threshold Converged? Maximum Force 0.004223 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.078916 0.001800 NO RMS Displacement 0.019860 0.001200 NO Predicted change in Energy=-2.435660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965134 -0.360317 -0.690278 2 6 0 2.851842 -1.339768 -0.023444 3 6 0 2.938273 0.127428 0.393433 4 1 0 2.263273 -0.036568 -1.677979 5 1 0 2.377316 -1.951527 0.733921 6 1 0 3.784330 0.697956 0.039291 7 6 0 2.429691 0.508782 1.720436 8 1 0 2.975133 1.332427 2.213269 9 8 0 1.486298 -0.017317 2.273987 10 6 0 4.002494 -1.974818 -0.755680 11 1 0 4.789489 -2.272496 -0.062437 12 1 0 3.667821 -2.864463 -1.291336 13 1 0 4.431864 -1.285748 -1.483499 14 6 0 0.491805 -0.367388 -0.484354 15 6 0 -0.301853 0.784879 -0.406215 16 6 0 -0.171096 -1.591132 -0.369732 17 6 0 -1.669331 0.741171 -0.199152 18 6 0 -1.539321 -1.672497 -0.191192 19 1 0 0.410319 -2.499010 -0.420244 20 6 0 -2.271117 -0.497294 -0.106036 21 1 0 -2.245266 1.647451 -0.120762 22 1 0 -2.038463 -2.624979 -0.114261 23 7 0 0.285228 2.128080 -0.521170 24 8 0 -0.253495 3.035174 0.095192 25 8 0 1.259817 2.270674 -1.243982 26 7 0 -3.725729 -0.563996 0.089398 27 8 0 -4.236570 -1.670124 0.180866 28 8 0 -4.344300 0.487716 0.149851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479947 0.000000 3 C 1.536010 1.527718 0.000000 4 H 1.081320 2.186831 2.184781 0.000000 5 H 2.174899 1.083063 2.180060 3.081775 0.000000 6 H 2.227484 2.241828 1.080153 2.408767 3.079279 7 C 2.604360 2.576134 1.471401 3.445915 2.651241 8 H 3.509426 3.486935 2.182929 4.186013 3.651056 9 O 3.022218 2.981908 2.380265 4.027666 2.628095 10 C 2.600331 1.504479 2.621539 2.762669 2.204690 11 H 3.468082 2.150809 3.065038 3.740470 2.560427 12 H 3.087257 2.144310 3.510285 3.181075 2.569148 13 H 2.751432 2.152011 2.784018 2.510191 3.095381 14 C 1.487667 2.593788 2.645857 2.161546 2.747516 15 C 2.555660 3.821836 3.401484 2.978595 3.995719 16 C 2.486188 3.053072 3.633737 3.170856 2.800417 17 C 3.829337 4.980180 4.685921 4.272843 4.949404 18 C 3.775197 4.406944 4.861107 4.398468 4.034072 19 H 2.657889 2.731726 3.735077 3.328507 2.345402 20 C 4.278542 5.192426 5.270435 4.821199 4.942494 21 H 4.699250 5.908761 5.426227 5.058435 5.920421 22 H 4.635652 5.057182 5.709763 5.258328 4.546652 23 N 3.007126 4.342950 3.446412 3.152233 4.753449 24 O 4.131421 5.366312 4.327969 4.349006 5.674181 25 O 2.779600 4.130321 3.176767 2.553163 4.794569 26 N 5.747635 6.624122 6.706670 6.266574 6.291884 27 O 6.398095 7.099046 7.399645 6.954981 6.642931 28 O 6.421365 7.426586 7.295547 6.875744 7.174340 6 7 8 9 10 6 H 0.000000 7 C 2.167274 0.000000 8 H 2.404897 1.103985 0.000000 9 O 3.284270 1.213750 2.010504 0.000000 10 C 2.797015 3.843582 4.561578 4.397946 0.000000 11 H 3.137560 4.059900 4.633162 4.632038 1.090211 12 H 3.804599 4.688552 5.511438 5.057352 1.091055 13 H 2.583268 4.182611 4.758466 4.940038 1.090365 14 C 3.499983 3.063360 4.041467 2.952967 3.870709 15 C 4.111316 3.472780 4.230856 3.320314 5.124983 16 C 4.588313 3.942402 5.011771 3.494725 4.208922 17 C 5.459042 4.532197 5.266916 4.080407 6.313155 18 C 5.832103 4.915827 5.932225 4.239233 5.578688 19 H 4.670730 4.207991 5.309762 3.817775 3.645685 20 C 6.173992 5.142546 6.020813 4.473595 6.477909 21 H 6.105995 5.151873 5.727085 4.736121 7.249721 22 H 6.705996 5.757688 6.798132 4.992751 6.109606 23 N 3.821398 3.499378 3.917373 3.722661 5.541375 24 O 4.665805 4.027848 4.220146 4.134214 6.628532 25 O 3.239351 3.641517 3.971801 4.202655 5.077885 26 N 7.615511 6.457580 7.280715 5.677721 7.901266 27 O 8.364369 7.180316 8.071842 6.313806 8.297718 28 O 8.132099 6.953714 7.651492 6.225985 8.749458 11 12 13 14 15 11 H 0.000000 12 H 1.766000 0.000000 13 H 1.766631 1.764377 0.000000 14 C 4.719909 4.119913 4.167222 0.000000 15 C 5.948738 5.464379 5.277889 1.401326 0.000000 16 C 5.016581 4.148254 4.745627 1.396469 2.379885 17 C 7.128621 6.532891 6.556107 2.445558 1.383757 18 C 6.358491 5.453937 6.121657 2.432021 2.759757 19 H 4.399598 3.391707 4.333052 2.134143 3.360254 20 C 7.280480 6.502262 6.888324 2.791726 2.368981 21 H 8.053394 7.529423 7.419216 3.418089 2.145313 22 H 6.837240 5.831340 6.747850 3.411149 3.837731 23 N 6.313785 6.079521 5.456637 2.504274 1.470398 24 O 7.323107 7.218372 6.566218 3.531114 2.305987 25 O 5.873247 5.671892 4.771518 2.850658 2.312630 26 N 8.686251 7.865314 8.339140 4.260920 3.713223 27 O 9.049407 8.128543 8.835134 4.949461 4.674794 28 O 9.544104 8.803874 9.101322 4.951901 4.091319 16 17 18 19 20 16 C 0.000000 17 C 2.777309 0.000000 18 C 1.382222 2.417180 0.000000 19 H 1.079276 3.856501 2.129949 0.000000 20 C 2.382458 1.380077 1.387040 3.360906 0.000000 21 H 3.853905 1.076656 3.394904 4.933048 2.144951 22 H 2.149689 3.387393 1.078092 2.471037 2.140383 23 N 3.750160 2.418163 4.228741 4.629881 3.687794 24 O 4.650338 2.711767 4.888510 5.597634 4.073035 25 O 4.210151 3.465684 4.948954 4.914273 4.628614 26 N 3.728435 2.452650 2.467364 4.594660 1.469197 27 O 4.103349 3.542523 2.722789 4.758356 2.306696 28 O 4.691184 2.709520 3.556787 5.643752 2.309504 21 22 23 24 25 21 H 0.000000 22 H 4.277437 0.000000 23 N 2.606670 5.306287 0.000000 24 O 2.437121 5.938628 1.221860 0.000000 25 O 3.733047 6.010186 1.221727 2.160547 0.000000 26 N 2.669539 2.671328 4.869070 5.001046 5.888033 27 O 3.881054 2.414647 5.946920 6.165391 6.911610 28 O 2.413330 3.882719 4.957175 4.819462 6.043827 26 27 28 26 N 0.000000 27 O 1.221820 0.000000 28 O 1.221631 2.160750 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962546 -0.352754 -0.700389 2 6 0 2.852939 -1.337758 -0.046775 3 6 0 2.939962 0.125466 0.383719 4 1 0 2.256141 -0.019331 -1.686231 5 1 0 2.382199 -1.957131 0.706755 6 1 0 3.784007 0.700082 0.031392 7 6 0 2.436812 0.493692 1.716487 8 1 0 2.983702 1.313067 2.214804 9 8 0 1.496258 -0.038485 2.269058 10 6 0 4.000936 -1.964790 -0.790006 11 1 0 4.791168 -2.268392 -0.103043 12 1 0 3.664683 -2.849570 -1.332684 13 1 0 4.426583 -1.268431 -1.513058 14 6 0 0.490128 -0.363067 -0.488180 15 6 0 -0.304135 0.787712 -0.395612 16 6 0 -0.171260 -1.588424 -0.382390 17 6 0 -1.670668 0.740845 -0.183072 18 6 0 -1.538632 -1.672676 -0.198727 19 1 0 0.410679 -2.495274 -0.444080 20 6 0 -2.271023 -0.498974 -0.099191 21 1 0 -2.247006 1.645836 -0.093543 22 1 0 -2.036650 -2.626281 -0.128742 23 7 0 0.281334 2.132459 -0.500267 24 8 0 -0.255466 3.033159 0.127051 25 8 0 1.252668 2.282792 -1.225888 26 7 0 -3.724720 -0.568800 0.101878 27 8 0 -4.234247 -1.676193 0.184982 28 8 0 -4.343891 0.481751 0.175043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7016757 0.2862000 0.2380880 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1322.6732135188 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1322.6134289865 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29660 LenP2D= 63633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.64D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.003941 -0.001949 -0.001254 Ang= -0.52 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15622572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2254 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2185 1270. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020380958 A.U. after 15 cycles NFock= 15 Conv=0.90D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29660 LenP2D= 63633. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000337937 -0.000098777 0.000615127 2 6 -0.000024893 0.000704599 -0.000450799 3 6 -0.001282193 -0.000288056 0.000206081 4 1 0.000139243 0.000279253 -0.000036397 5 1 0.000199910 -0.000039191 0.000085771 6 1 0.000064639 0.000040800 -0.000053765 7 6 0.000920785 -0.000165238 -0.000390608 8 1 -0.000033887 0.000142399 -0.000054768 9 8 -0.000530961 0.000059512 -0.000007457 10 6 -0.000003950 -0.000022940 0.000066184 11 1 0.000038235 -0.000033387 -0.000054601 12 1 0.000081836 -0.000052808 -0.000047842 13 1 0.000040284 -0.000046401 -0.000022774 14 6 0.000237955 0.000359680 -0.000210013 15 6 0.000602192 0.000199337 0.000482062 16 6 0.000057096 -0.000296348 0.000182494 17 6 0.000015333 -0.000017342 -0.000126167 18 6 -0.000305154 -0.000083166 0.000005840 19 1 -0.000085011 -0.000035949 -0.000019443 20 6 -0.000982943 -0.000186415 0.000114376 21 1 -0.000019443 0.000049312 0.000013128 22 1 0.000080781 -0.000098006 -0.000009911 23 7 -0.000599457 0.001235417 -0.001406923 24 8 0.000372582 -0.000622576 0.000465225 25 8 0.000319500 -0.000997968 0.000678474 26 7 -0.000393119 0.000025251 0.000112077 27 8 0.000347414 -0.000057256 -0.000063644 28 8 0.000405291 0.000046263 -0.000071728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406923 RMS 0.000397523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426422 RMS 0.000345094 Search for a local minimum. Step number 2 out of a maximum of 152 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= -2.02D-04 DEPred=-2.44D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 5.0454D-01 2.0095D-01 Trust test= 8.30D-01 RLast= 6.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.00678 0.00726 0.00726 0.00775 Eigenvalues --- 0.00945 0.01089 0.01117 0.01572 0.01730 Eigenvalues --- 0.01802 0.01820 0.02094 0.02105 0.02179 Eigenvalues --- 0.02220 0.02246 0.02272 0.02289 0.02399 Eigenvalues --- 0.02805 0.04239 0.04433 0.05712 0.05790 Eigenvalues --- 0.09362 0.10387 0.11444 0.14564 0.15890 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.17360 0.18009 0.21752 0.22384 Eigenvalues --- 0.23485 0.24266 0.24660 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25238 0.26001 Eigenvalues --- 0.26696 0.30805 0.31856 0.33041 0.33431 Eigenvalues --- 0.34271 0.34440 0.34508 0.34685 0.35244 Eigenvalues --- 0.35354 0.35364 0.35609 0.35770 0.35875 Eigenvalues --- 0.36048 0.36304 0.42149 0.42980 0.45794 Eigenvalues --- 0.47229 0.48040 0.50111 0.91300 0.93626 Eigenvalues --- 0.93732 0.93762 0.98013 RFO step: Lambda=-3.24098521D-04 EMin= 6.55125906D-03 Quartic linear search produced a step of -0.13705. Iteration 1 RMS(Cart)= 0.02159484 RMS(Int)= 0.00127290 Iteration 2 RMS(Cart)= 0.00115108 RMS(Int)= 0.00072899 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00072898 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79669 -0.00034 0.00112 -0.00724 -0.00612 2.79058 R2 2.90264 -0.00063 0.00053 -0.00548 -0.00494 2.89769 R3 2.04340 0.00016 0.00060 -0.00315 -0.00255 2.04085 R4 2.81128 -0.00003 0.00080 -0.00480 -0.00400 2.80729 R5 2.88697 -0.00019 0.00078 -0.00495 -0.00417 2.88280 R6 2.04669 -0.00001 0.00064 -0.00376 -0.00312 2.04357 R7 2.84305 0.00022 0.00101 -0.00535 -0.00434 2.83872 R8 2.04119 0.00009 0.00065 -0.00363 -0.00297 2.03822 R9 2.78055 -0.00052 0.00107 -0.00757 -0.00650 2.77405 R10 2.08623 0.00006 0.00073 -0.00413 -0.00340 2.08283 R11 2.29366 0.00038 0.00023 -0.00103 -0.00080 2.29286 R12 2.06020 0.00000 0.00062 -0.00364 -0.00302 2.05718 R13 2.06180 0.00004 0.00063 -0.00361 -0.00298 2.05882 R14 2.06049 0.00000 0.00061 -0.00356 -0.00295 2.05754 R15 2.64812 -0.00067 0.00062 -0.00496 -0.00435 2.64377 R16 2.63894 0.00050 0.00090 -0.00438 -0.00348 2.63546 R17 2.61492 0.00034 0.00076 -0.00389 -0.00313 2.61179 R18 2.77865 -0.00029 0.00080 -0.00542 -0.00462 2.77403 R19 2.61202 0.00051 0.00095 -0.00463 -0.00368 2.60834 R20 2.03954 -0.00001 0.00054 -0.00322 -0.00268 2.03686 R21 2.60797 0.00053 0.00082 -0.00385 -0.00303 2.60494 R22 2.03459 0.00005 0.00054 -0.00303 -0.00250 2.03209 R23 2.62113 0.00037 0.00082 -0.00411 -0.00329 2.61784 R24 2.03730 0.00005 0.00054 -0.00306 -0.00252 2.03478 R25 2.77638 -0.00036 0.00098 -0.00663 -0.00565 2.77073 R26 2.30898 -0.00039 0.00052 -0.00340 -0.00289 2.30609 R27 2.30873 -0.00026 0.00062 -0.00389 -0.00327 2.30546 R28 2.30891 -0.00010 0.00052 -0.00316 -0.00264 2.30627 R29 2.30855 -0.00017 0.00053 -0.00330 -0.00276 2.30579 A1 2.03144 -0.00031 0.00064 -0.00273 -0.00210 2.02934 A2 2.12687 0.00040 0.00007 0.00330 0.00336 2.13024 A3 1.95487 -0.00005 0.00003 -0.00278 -0.00275 1.95212 A4 2.13092 -0.00022 -0.00108 0.00363 0.00254 2.13346 A5 1.98332 0.00003 0.00013 -0.00120 -0.00106 1.98225 A6 2.01130 0.00002 -0.00011 0.00238 0.00228 2.01358 A7 2.11565 0.00014 0.00003 -0.00001 0.00001 2.11567 A8 1.95674 -0.00011 -0.00039 0.00148 0.00110 1.95784 A9 2.08854 0.00023 0.00037 -0.00201 -0.00164 2.08690 A10 2.02307 -0.00012 0.00012 -0.00136 -0.00124 2.02183 A11 2.01822 -0.00008 0.00013 -0.00065 -0.00052 2.01771 A12 2.09395 0.00009 -0.00128 0.00672 0.00544 2.09939 A13 2.05118 -0.00035 0.00029 -0.00309 -0.00279 2.04838 A14 2.06627 0.00047 -0.00037 0.00513 0.00476 2.07103 A15 2.01476 -0.00009 0.00066 -0.00458 -0.00392 2.01085 A16 2.00997 -0.00002 -0.00001 -0.00005 -0.00011 2.00986 A17 2.17441 -0.00003 -0.00082 0.00471 0.00384 2.17825 A18 2.09879 0.00005 0.00083 -0.00460 -0.00383 2.09497 A19 1.93678 0.00007 -0.00004 0.00063 0.00059 1.93737 A20 1.92680 0.00011 0.00008 0.00012 0.00021 1.92701 A21 1.93831 0.00005 0.00007 -0.00010 -0.00004 1.93827 A22 1.88701 -0.00009 -0.00001 -0.00044 -0.00045 1.88656 A23 1.88887 -0.00007 -0.00005 -0.00011 -0.00016 1.88872 A24 1.88429 -0.00009 -0.00005 -0.00013 -0.00018 1.88410 A25 2.17088 -0.00141 -0.00082 0.00006 -0.00076 2.17012 A26 2.07790 0.00132 0.00066 0.00074 0.00141 2.07931 A27 2.03436 0.00009 0.00016 -0.00081 -0.00065 2.03371 A28 2.14370 0.00023 0.00002 0.00054 0.00055 2.14425 A29 2.11841 -0.00143 -0.00035 -0.00277 -0.00312 2.11529 A30 2.02097 0.00120 0.00033 0.00227 0.00260 2.02357 A31 2.13185 -0.00012 -0.00019 0.00067 0.00048 2.13233 A32 2.06870 0.00015 0.00008 0.00020 0.00029 2.06898 A33 2.08263 -0.00003 0.00010 -0.00086 -0.00076 2.08187 A34 2.05937 0.00000 -0.00004 0.00025 0.00020 2.05957 A35 2.10941 -0.00001 0.00010 -0.00064 -0.00054 2.10887 A36 2.11439 0.00001 -0.00005 0.00036 0.00030 2.11469 A37 2.07180 0.00003 -0.00000 0.00035 0.00035 2.07215 A38 2.11709 -0.00014 0.00039 -0.00310 -0.00271 2.11438 A39 2.09429 0.00010 -0.00039 0.00275 0.00236 2.09665 A40 2.12484 -0.00023 0.00006 -0.00099 -0.00093 2.12392 A41 2.07309 0.00008 -0.00005 0.00049 0.00044 2.07354 A42 2.08525 0.00015 -0.00001 0.00050 0.00048 2.08573 A43 2.05183 0.00015 -0.00027 0.00351 -0.00173 2.05009 A44 2.06164 -0.00099 -0.00026 -0.00051 -0.00574 2.05590 A45 2.16943 0.00087 0.00056 0.00111 -0.00337 2.16606 A46 2.05444 -0.00024 -0.00031 0.00100 0.00069 2.05513 A47 2.05875 -0.00032 -0.00043 0.00144 0.00101 2.05976 A48 2.17000 0.00056 0.00074 -0.00244 -0.00171 2.16829 D1 -2.71941 -0.00007 -0.00074 -0.00106 -0.00180 -2.72121 D2 -0.13144 -0.00004 -0.00063 0.00047 -0.00015 -0.13159 D3 -0.15978 0.00016 0.00088 -0.00276 -0.00188 -0.16166 D4 2.42819 0.00019 0.00100 -0.00122 -0.00023 2.42797 D5 -0.02120 -0.00008 -0.00038 -0.00190 -0.00227 -0.02347 D6 2.52292 -0.00025 -0.00097 -0.00099 -0.00197 2.52096 D7 -2.46128 0.00024 0.00081 -0.00065 0.00016 -2.46112 D8 0.08284 0.00008 0.00022 0.00025 0.00047 0.08331 D9 2.49704 0.00000 -0.00272 0.00885 0.00614 2.50317 D10 -0.65481 0.00000 -0.00261 0.00809 0.00549 -0.64933 D11 1.21789 -0.00024 -0.00224 0.00490 0.00266 1.22054 D12 -1.93396 -0.00025 -0.00212 0.00413 0.00201 -1.93196 D13 -1.21198 0.00012 -0.00098 0.00668 0.00570 -1.20628 D14 1.91936 0.00012 -0.00087 0.00591 0.00505 1.92441 D15 2.58329 -0.00013 -0.00009 -0.00267 -0.00275 2.58054 D16 0.02948 -0.00014 -0.00134 0.00333 0.00200 0.03148 D17 0.12690 -0.00008 -0.00026 0.00036 0.00010 0.12700 D18 -2.42691 -0.00009 -0.00151 0.00636 0.00485 -2.42206 D19 2.67792 -0.00003 -0.00006 -0.00108 -0.00113 2.67679 D20 -1.51338 -0.00003 -0.00004 -0.00114 -0.00118 -1.51456 D21 0.57607 -0.00003 -0.00001 -0.00129 -0.00130 0.57477 D22 1.41083 -0.00001 -0.00001 -0.00051 -0.00052 1.41031 D23 -2.78048 -0.00001 -0.00000 -0.00057 -0.00057 -2.78105 D24 -0.69103 -0.00001 0.00003 -0.00072 -0.00069 -0.69171 D25 -1.02079 0.00004 -0.00001 0.00158 0.00157 -1.01921 D26 1.07109 0.00004 0.00000 0.00152 0.00152 1.07262 D27 -3.12264 0.00004 0.00003 0.00137 0.00141 -3.12123 D28 -2.55379 0.00022 0.00074 0.00374 0.00449 -2.54930 D29 0.59180 -0.00010 -0.00035 -0.01483 -0.01518 0.57662 D30 2.55720 -0.00002 0.00109 0.00043 0.00152 2.55872 D31 -0.58039 -0.00034 -0.00000 -0.01814 -0.01815 -0.59854 D32 -0.00854 0.00006 -0.00003 0.00591 0.00588 -0.00266 D33 3.13705 -0.00026 -0.00112 -0.01266 -0.01378 3.12326 D34 -3.12892 -0.00010 -0.00028 -0.00274 -0.00302 -3.13194 D35 -0.00403 -0.00006 -0.00051 0.00008 -0.00044 -0.00447 D36 0.02269 -0.00010 -0.00039 -0.00200 -0.00239 0.02030 D37 -3.13560 -0.00006 -0.00063 0.00082 0.00019 -3.13541 D38 -3.12971 0.00008 0.00003 0.00292 0.00295 -3.12677 D39 0.01500 0.00002 0.00004 0.00040 0.00045 0.01544 D40 0.00242 0.00007 0.00013 0.00221 0.00234 0.00476 D41 -3.13606 0.00001 0.00014 -0.00030 -0.00015 -3.13622 D42 -0.03368 0.00007 0.00048 0.00029 0.00077 -0.03292 D43 3.11572 0.00002 -0.00068 0.00513 0.00445 3.12018 D44 3.12375 0.00006 0.00071 -0.00235 -0.00164 3.12211 D45 -0.01003 0.00001 -0.00045 0.00250 0.00205 -0.00798 D46 -2.59697 0.00070 -0.00093 0.08512 0.08383 -2.51315 D47 0.56924 -0.00094 -0.00276 -0.09150 -0.09390 0.47534 D48 0.52903 0.00072 -0.00115 0.08774 0.08622 0.61526 D49 -2.58794 -0.00091 -0.00299 -0.08888 -0.09150 -2.67944 D50 -0.01516 -0.00001 0.00003 -0.00074 -0.00071 -0.01587 D51 3.13071 -0.00003 0.00013 -0.00188 -0.00175 3.12896 D52 3.12329 0.00005 0.00002 0.00180 0.00181 3.12510 D53 -0.01403 0.00003 0.00012 0.00066 0.00077 -0.01325 D54 0.01986 -0.00001 -0.00030 0.00131 0.00101 0.02087 D55 -3.12251 -0.00003 -0.00059 0.00224 0.00165 -3.12086 D56 -3.12957 0.00003 0.00086 -0.00355 -0.00269 -3.13226 D57 0.01125 0.00002 0.00057 -0.00263 -0.00206 0.00919 D58 0.00371 -0.00002 0.00006 -0.00111 -0.00106 0.00265 D59 -3.13710 -0.00000 0.00035 -0.00205 -0.00170 -3.13880 D60 3.14108 -0.00000 -0.00004 -0.00000 -0.00004 3.14104 D61 0.00027 0.00001 0.00025 -0.00094 -0.00068 -0.00041 D62 -3.13072 -0.00001 0.00012 -0.00250 -0.00238 -3.13310 D63 0.01076 0.00002 0.00014 0.00136 0.00150 0.01226 D64 0.01012 -0.00003 -0.00016 -0.00160 -0.00176 0.00836 D65 -3.13159 0.00001 -0.00014 0.00226 0.00212 -3.12947 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.120905 0.001800 NO RMS Displacement 0.021733 0.001200 NO Predicted change in Energy=-1.676999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956763 -0.361137 -0.689660 2 6 0 2.846894 -1.334883 -0.026220 3 6 0 2.930930 0.131084 0.387378 4 1 0 2.252577 -0.038411 -1.676918 5 1 0 2.379896 -1.947100 0.733094 6 1 0 3.774096 0.699912 0.028437 7 6 0 2.434493 0.518065 1.713542 8 1 0 2.980861 1.345210 2.195333 9 8 0 1.486825 0.008329 2.274129 10 6 0 3.996117 -1.965133 -0.760132 11 1 0 4.785741 -2.258350 -0.070495 12 1 0 3.664188 -2.855677 -1.292783 13 1 0 4.419532 -1.276280 -1.489306 14 6 0 0.485633 -0.369742 -0.483337 15 6 0 -0.308122 0.780157 -0.412918 16 6 0 -0.175713 -1.591465 -0.360862 17 6 0 -1.674370 0.736844 -0.208732 18 6 0 -1.542290 -1.673056 -0.184900 19 1 0 0.405185 -2.498305 -0.405347 20 6 0 -2.275101 -0.499873 -0.109522 21 1 0 -2.250366 1.642340 -0.140541 22 1 0 -2.037444 -2.625761 -0.103741 23 7 0 0.280493 2.119184 -0.537118 24 8 0 -0.201613 3.011058 0.142105 25 8 0 1.311419 2.230035 -1.180003 26 7 0 -3.727375 -0.566607 0.080752 27 8 0 -4.237947 -1.671066 0.175231 28 8 0 -4.347717 0.482926 0.130428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476709 0.000000 3 C 1.533394 1.525512 0.000000 4 H 1.079970 2.181481 2.179497 0.000000 5 H 2.172222 1.081412 2.177615 3.076924 0.000000 6 H 2.223554 2.236758 1.078580 2.401744 3.073598 7 C 2.603191 2.574929 1.467962 3.440636 2.653544 8 H 3.504795 3.483696 2.178369 4.176018 3.652205 9 O 3.023474 2.990921 2.379146 4.024839 2.645008 10 C 2.595522 1.502183 2.616396 2.755483 2.200504 11 H 3.462066 2.147994 3.059309 3.731708 2.555527 12 H 3.082497 2.141253 3.504476 3.174460 2.564975 13 H 2.746298 2.148777 2.778228 2.502640 3.090173 14 C 1.485553 2.591527 2.643568 2.157895 2.748817 15 C 2.551243 3.817991 3.399004 2.970678 3.997088 16 C 2.483801 3.051880 3.630188 3.168686 2.802562 17 C 3.823869 4.976665 4.683063 4.263508 4.952541 18 C 3.770847 4.405052 4.857172 4.393086 4.037494 19 H 2.656259 2.731159 3.731151 3.328788 2.345072 20 C 4.273696 5.190281 5.267615 4.813475 4.947066 21 H 4.692055 5.904150 5.422953 5.045976 5.923398 22 H 4.628770 5.052636 5.703169 5.251052 4.546842 23 N 2.997522 4.333360 3.439774 3.137431 4.749273 24 O 4.089269 5.311208 4.262304 4.316382 5.621102 25 O 2.714973 4.049388 3.079788 2.505704 4.716995 26 N 5.739788 6.619872 6.701777 6.255255 6.295242 27 O 6.390491 7.095672 7.394967 6.944272 6.647048 28 O 6.413381 7.422358 7.291675 6.863103 7.178372 6 7 8 9 10 6 H 0.000000 7 C 2.160367 0.000000 8 H 2.396053 1.102184 0.000000 9 O 3.279182 1.213328 2.006391 0.000000 10 C 2.788117 3.837187 4.552349 4.404297 0.000000 11 H 3.128023 4.052115 4.623550 4.638744 1.088614 12 H 3.794722 4.683191 5.502848 5.066192 1.089479 13 H 2.573998 4.173522 4.745371 4.941096 1.088804 14 C 3.495721 3.067985 4.042585 2.957861 3.865927 15 C 4.106792 3.480296 4.235525 3.322315 5.116996 16 C 4.582898 3.945433 5.012200 3.502363 4.207518 17 C 5.453750 4.541558 5.274544 4.085154 6.305485 18 C 5.825844 4.921372 5.935852 4.248460 5.575855 19 H 4.665439 4.207882 5.307566 3.825278 3.647593 20 C 6.168573 5.151702 6.028418 4.482426 6.472901 21 H 6.100071 5.162317 5.736753 4.739960 7.239911 22 H 6.697132 5.760588 6.799834 5.001316 6.105009 23 N 3.813062 3.502680 3.918841 3.716726 5.526051 24 O 4.600063 3.953920 4.137504 4.051263 6.572476 25 O 3.141080 3.544677 3.868184 4.110690 4.998333 26 N 7.607817 6.466153 7.288822 5.685889 7.894003 27 O 8.356788 7.188890 8.080218 6.324456 8.292236 28 O 8.125352 6.964615 7.662600 6.233986 8.741033 11 12 13 14 15 11 H 0.000000 12 H 1.763141 0.000000 13 H 1.763971 1.761721 0.000000 14 C 4.714680 4.115616 4.160450 0.000000 15 C 5.941146 5.456436 5.266711 1.399025 0.000000 16 C 5.014486 4.148680 4.742257 1.394627 2.375885 17 C 7.122031 6.525456 6.544323 2.442447 1.382100 18 C 6.356071 5.452835 6.115736 2.429025 2.755616 19 H 4.399883 3.396521 4.333969 2.131510 3.355171 20 C 7.276624 6.498082 6.879296 2.788964 2.366333 21 H 8.045315 7.519426 7.404394 3.413455 2.142396 22 H 6.833151 5.828833 6.740432 3.405823 3.832286 23 N 6.299031 6.063799 5.437598 2.497945 1.467954 24 O 7.258482 7.170907 6.511355 3.506179 2.301373 25 O 5.783384 5.604705 4.695773 2.815335 2.305098 26 N 8.680899 7.858857 8.327112 4.255159 3.707934 27 O 9.046116 8.124168 8.824878 4.943617 4.668825 28 O 9.538083 8.795591 9.087519 4.946213 4.086796 16 17 18 19 20 16 C 0.000000 17 C 2.773109 0.000000 18 C 1.380273 2.413634 0.000000 19 H 1.077860 3.850895 2.126568 0.000000 20 C 2.379532 1.378473 1.385299 3.356364 0.000000 21 H 3.848405 1.075335 3.390457 4.926157 2.142580 22 H 2.145209 3.383778 1.076759 2.464477 2.139139 23 N 3.742740 2.416649 4.222284 4.621051 3.684204 24 O 4.629996 2.732059 4.883162 5.569649 4.085254 25 O 4.181676 3.476769 4.936396 4.876326 4.632650 26 N 3.722856 2.449003 2.463614 4.587570 1.466205 27 O 4.098228 3.537991 2.719607 4.751849 2.303376 28 O 4.685092 2.706712 3.552198 5.636034 2.306341 21 22 23 24 25 21 H 0.000000 22 H 4.273567 0.000000 23 N 2.605744 5.298599 0.000000 24 O 2.480053 5.933333 1.220332 0.000000 25 O 3.756617 5.995996 1.219998 2.155743 0.000000 26 N 2.666454 2.670209 4.863974 5.023390 5.899165 27 O 3.876706 2.414846 5.940516 6.181857 6.917420 28 O 2.411753 3.880223 4.954119 4.856106 6.065924 26 27 28 26 N 0.000000 27 O 1.220425 0.000000 28 O 1.220169 2.157252 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947961 -0.372942 -0.699716 2 6 0 2.836805 -1.347998 -0.036472 3 6 0 2.930763 0.119547 0.369325 4 1 0 2.239824 -0.056658 -1.690229 5 1 0 2.370972 -1.954006 0.728516 6 1 0 3.774804 0.682199 0.002786 7 6 0 2.443877 0.515674 1.696329 8 1 0 2.997241 1.342349 2.170889 9 8 0 1.496788 0.013655 2.264804 10 6 0 3.978566 -1.987842 -0.773719 11 1 0 4.770571 -2.281734 -0.087107 12 1 0 3.639018 -2.879280 -1.300035 13 1 0 4.401384 -1.304823 -1.508705 14 6 0 0.478002 -0.372880 -0.485034 15 6 0 -0.309387 0.781462 -0.415864 16 6 0 -0.188941 -1.590528 -0.352726 17 6 0 -1.674658 0.746261 -0.203739 18 6 0 -1.554899 -1.664145 -0.168632 19 1 0 0.387001 -2.500584 -0.395972 20 6 0 -2.281198 -0.486810 -0.094963 21 1 0 -2.245570 1.655066 -0.136809 22 1 0 -2.054501 -2.613849 -0.079921 23 7 0 0.285425 2.116781 -0.550071 24 8 0 -0.188199 3.014505 0.127411 25 8 0 1.313239 2.219084 -1.199321 26 7 0 -3.732692 -0.545054 0.103853 27 8 0 -4.248419 -1.646362 0.206728 28 8 0 -4.347311 0.507922 0.151800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7108849 0.2862845 0.2386803 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1325.5354410616 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1325.4754567526 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29672 LenP2D= 63693. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.57D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 0.006159 0.000091 0.003605 Ang= 0.82 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15663675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2279 309. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2272 2226. Error on total polarization charges = 0.01047 SCF Done: E(RB3LYP) = -911.018721930 A.U. after 16 cycles NFock= 16 Conv=0.37D-10 -V/T= 2.0045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29672 LenP2D= 63693. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000078498 -0.000474254 -0.000431701 2 6 0.000349788 -0.000552639 0.000129403 3 6 0.000008377 -0.000424579 0.000301506 4 1 0.000410761 0.000413691 -0.000777237 5 1 -0.000429296 -0.000679720 0.000931373 6 1 0.000875107 0.000599073 -0.000559126 7 6 -0.001151224 0.001831350 -0.000331339 8 1 0.001219358 0.000535458 0.000569698 9 8 -0.001072737 -0.001451564 0.000481880 10 6 0.000148390 -0.000280966 -0.000114087 11 1 0.000813551 -0.000300386 0.000626535 12 1 -0.000212842 -0.000926400 -0.000595798 13 1 0.000467529 0.000601466 -0.000740444 14 6 0.001606522 0.000570860 -0.000441559 15 6 -0.004214433 0.002251795 -0.005556475 16 6 0.000387358 -0.001029246 0.000521809 17 6 -0.000254192 0.000273891 -0.000724893 18 6 -0.000352219 -0.001080867 -0.000031570 19 1 0.000554316 -0.000842256 0.000014270 20 6 -0.001265452 0.000181537 0.000768604 21 1 -0.000631265 0.001026488 0.000113800 22 1 -0.000593416 -0.000795214 0.000062093 23 7 0.015471750 -0.006575344 0.019554187 24 8 -0.007708257 0.004357812 -0.004687953 25 8 -0.002903587 0.002918003 -0.009207033 26 7 -0.000619757 -0.000164868 -0.000324285 27 8 -0.000332156 -0.002348009 0.000265304 28 8 -0.000493476 0.002364887 0.000183034 ------------------------------------------------------------------- Cartesian Forces: Max 0.019554187 RMS 0.003387918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009952954 RMS 0.001885032 Search for a local minimum. Step number 3 out of a maximum of 152 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= 1.66D-03 DEPred=-1.68D-04 R=-9.89D+00 Trust test=-9.89D+00 RLast= 1.83D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.00724 0.00726 0.00727 0.00893 Eigenvalues --- 0.01069 0.01090 0.01571 0.01731 0.01795 Eigenvalues --- 0.01818 0.02091 0.02095 0.02177 0.02219 Eigenvalues --- 0.02246 0.02272 0.02287 0.02348 0.02801 Eigenvalues --- 0.04231 0.04385 0.05709 0.05788 0.09337 Eigenvalues --- 0.10333 0.10521 0.11444 0.14493 0.15886 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16022 0.17334 0.17806 0.21888 0.22402 Eigenvalues --- 0.23443 0.24519 0.24975 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25159 0.25497 0.26040 Eigenvalues --- 0.26814 0.30737 0.31712 0.32997 0.33368 Eigenvalues --- 0.34250 0.34438 0.34508 0.34658 0.35274 Eigenvalues --- 0.35352 0.35377 0.35601 0.35742 0.35851 Eigenvalues --- 0.36013 0.36211 0.42352 0.42912 0.45866 Eigenvalues --- 0.47194 0.48041 0.49411 0.91919 0.93643 Eigenvalues --- 0.93731 0.93771 0.97996 RFO step: Lambda=-6.40169863D-05 EMin= 6.55124018D-03 Quartic linear search produced a step of -0.91534. Iteration 1 RMS(Cart)= 0.01709909 RMS(Int)= 0.00081269 Iteration 2 RMS(Cart)= 0.00090307 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00001383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79058 0.00147 0.00560 -0.00119 0.00442 2.79499 R2 2.89769 0.00009 0.00453 -0.00310 0.00141 2.89911 R3 2.04085 0.00095 0.00234 0.00016 0.00250 2.04334 R4 2.80729 0.00140 0.00366 -0.00038 0.00328 2.81057 R5 2.88280 0.00121 0.00382 -0.00068 0.00315 2.88595 R6 2.04357 0.00122 0.00286 -0.00024 0.00262 2.04619 R7 2.83872 0.00172 0.00397 0.00030 0.00427 2.84299 R8 2.03822 0.00119 0.00272 -0.00001 0.00272 2.04094 R9 2.77405 0.00123 0.00595 -0.00199 0.00395 2.77800 R10 2.08283 0.00125 0.00311 -0.00008 0.00303 2.08586 R11 2.29286 0.00167 0.00073 0.00033 0.00106 2.29392 R12 2.05718 0.00107 0.00276 -0.00024 0.00253 2.05971 R13 2.05882 0.00111 0.00273 -0.00012 0.00261 2.06142 R14 2.05754 0.00106 0.00270 -0.00022 0.00248 2.06002 R15 2.64377 0.00330 0.00398 -0.00135 0.00263 2.64640 R16 2.63546 0.00269 0.00319 0.00082 0.00400 2.63946 R17 2.61179 0.00231 0.00287 0.00043 0.00330 2.61509 R18 2.77403 0.00211 0.00423 -0.00094 0.00329 2.77732 R19 2.60834 0.00225 0.00337 0.00069 0.00406 2.61240 R20 2.03686 0.00101 0.00245 -0.00024 0.00221 2.03907 R21 2.60494 0.00194 0.00277 0.00074 0.00351 2.60845 R22 2.03209 0.00121 0.00229 -0.00001 0.00228 2.03436 R23 2.61784 0.00190 0.00301 0.00048 0.00349 2.62132 R24 2.03478 0.00098 0.00231 -0.00008 0.00223 2.03701 R25 2.77073 0.00145 0.00518 -0.00142 0.00376 2.77448 R26 2.30609 0.00362 0.00264 -0.00049 0.00215 2.30825 R27 2.30546 0.00266 0.00299 -0.00053 0.00246 2.30792 R28 2.30627 0.00228 0.00241 -0.00031 0.00210 2.30837 R29 2.30579 0.00229 0.00253 -0.00040 0.00213 2.30792 A1 2.02934 -0.00010 0.00192 0.00066 0.00257 2.03191 A2 2.13024 -0.00011 -0.00308 0.00401 0.00093 2.13117 A3 1.95212 0.00011 0.00252 -0.00296 -0.00045 1.95167 A4 2.13346 -0.00055 -0.00232 -0.00247 -0.00478 2.12867 A5 1.98225 0.00032 0.00097 -0.00039 0.00055 1.98281 A6 2.01358 -0.00019 -0.00209 0.00210 0.00001 2.01359 A7 2.11567 0.00050 -0.00001 0.00022 0.00021 2.11587 A8 1.95784 -0.00023 -0.00100 -0.00066 -0.00166 1.95618 A9 2.08690 0.00058 0.00150 0.00002 0.00152 2.08842 A10 2.02183 -0.00022 0.00114 -0.00087 0.00027 2.02210 A11 2.01771 0.00006 0.00047 0.00005 0.00052 2.01823 A12 2.09939 -0.00055 -0.00498 -0.00025 -0.00522 2.09416 A13 2.04838 -0.00015 0.00256 -0.00182 0.00073 2.04912 A14 2.07103 -0.00009 -0.00435 0.00380 -0.00054 2.07049 A15 2.01085 0.00032 0.00359 -0.00120 0.00237 2.01322 A16 2.00986 0.00006 0.00010 -0.00026 -0.00011 2.00975 A17 2.17825 -0.00078 -0.00352 0.00017 -0.00330 2.17496 A18 2.09497 0.00073 0.00350 -0.00020 0.00335 2.09832 A19 1.93737 0.00004 -0.00054 0.00047 -0.00007 1.93730 A20 1.92701 0.00017 -0.00019 0.00071 0.00052 1.92753 A21 1.93827 0.00008 0.00003 0.00030 0.00034 1.93861 A22 1.88656 -0.00010 0.00041 -0.00060 -0.00018 1.88638 A23 1.88872 -0.00008 0.00015 -0.00044 -0.00030 1.88842 A24 1.88410 -0.00012 0.00017 -0.00052 -0.00035 1.88375 A25 2.17012 0.00167 0.00070 -0.00409 -0.00340 2.16672 A26 2.07931 -0.00111 -0.00129 0.00423 0.00294 2.08225 A27 2.03371 -0.00056 0.00059 -0.00013 0.00047 2.03418 A28 2.14425 -0.00052 -0.00050 0.00051 0.00001 2.14425 A29 2.11529 0.00232 0.00286 -0.00431 -0.00146 2.11383 A30 2.02357 -0.00180 -0.00238 0.00381 0.00143 2.02500 A31 2.13233 0.00050 -0.00044 -0.00013 -0.00057 2.13176 A32 2.06898 -0.00026 -0.00026 0.00061 0.00035 2.06933 A33 2.08187 -0.00024 0.00070 -0.00047 0.00023 2.08210 A34 2.05957 0.00090 -0.00019 0.00037 0.00018 2.05975 A35 2.10887 -0.00046 0.00049 -0.00030 0.00020 2.10906 A36 2.11469 -0.00044 -0.00028 -0.00005 -0.00033 2.11436 A37 2.07215 0.00008 -0.00032 0.00038 0.00006 2.07221 A38 2.11438 0.00012 0.00248 -0.00114 0.00134 2.11572 A39 2.09665 -0.00020 -0.00216 0.00076 -0.00140 2.09525 A40 2.12392 -0.00039 0.00085 -0.00092 -0.00007 2.12385 A41 2.07354 0.00020 -0.00041 0.00035 -0.00006 2.07348 A42 2.08573 0.00019 -0.00044 0.00057 0.00013 2.08586 A43 2.05009 -0.00063 0.00159 0.00052 0.00219 2.05228 A44 2.05590 0.00308 0.00526 -0.00262 0.00272 2.05862 A45 2.16606 0.00038 0.00308 0.00295 0.00611 2.17217 A46 2.05513 -0.00045 -0.00063 -0.00082 -0.00145 2.05368 A47 2.05976 -0.00065 -0.00092 -0.00109 -0.00201 2.05775 A48 2.16829 0.00110 0.00156 0.00190 0.00346 2.17176 D1 -2.72121 -0.00012 0.00165 -0.00570 -0.00406 -2.72527 D2 -0.13159 -0.00004 0.00014 -0.00318 -0.00304 -0.13463 D3 -0.16166 0.00017 0.00172 0.00209 0.00381 -0.15784 D4 2.42797 0.00026 0.00021 0.00461 0.00483 2.43279 D5 -0.02347 0.00001 0.00208 -0.00442 -0.00234 -0.02581 D6 2.52096 -0.00017 0.00180 -0.00725 -0.00544 2.51551 D7 -2.46112 0.00003 -0.00015 0.00393 0.00378 -2.45735 D8 0.08331 -0.00015 -0.00043 0.00110 0.00067 0.08398 D9 2.50317 -0.00022 -0.00562 -0.00567 -0.01129 2.49188 D10 -0.64933 0.00002 -0.00502 -0.00461 -0.00965 -0.65897 D11 1.22054 -0.00015 -0.00243 -0.00721 -0.00963 1.21091 D12 -1.93196 0.00009 -0.00184 -0.00616 -0.00799 -1.93994 D13 -1.20628 -0.00005 -0.00522 0.00220 -0.00301 -1.20929 D14 1.92441 0.00019 -0.00462 0.00326 -0.00137 1.92304 D15 2.58054 -0.00002 0.00252 -0.00361 -0.00109 2.57945 D16 0.03148 -0.00026 -0.00183 -0.00455 -0.00638 0.02510 D17 0.12700 -0.00009 -0.00009 -0.00119 -0.00128 0.12572 D18 -2.42206 -0.00033 -0.00444 -0.00212 -0.00657 -2.42863 D19 2.67679 -0.00010 0.00104 -0.00168 -0.00064 2.67615 D20 -1.51456 -0.00009 0.00108 -0.00165 -0.00057 -1.51514 D21 0.57477 -0.00009 0.00119 -0.00164 -0.00045 0.57432 D22 1.41031 0.00007 0.00048 -0.00068 -0.00020 1.41011 D23 -2.78105 0.00009 0.00052 -0.00065 -0.00013 -2.78118 D24 -0.69171 0.00009 0.00063 -0.00064 -0.00000 -0.69172 D25 -1.01921 -0.00001 -0.00144 0.00174 0.00030 -1.01892 D26 1.07262 0.00000 -0.00140 0.00176 0.00037 1.07298 D27 -3.12123 0.00001 -0.00129 0.00178 0.00049 -3.12074 D28 -2.54930 -0.00026 -0.00411 0.00539 0.00127 -2.54803 D29 0.57662 0.00047 0.01389 -0.01629 -0.00241 0.57421 D30 2.55872 -0.00043 -0.00139 0.00363 0.00225 2.56097 D31 -0.59854 0.00030 0.01661 -0.01805 -0.00143 -0.59997 D32 -0.00266 -0.00052 -0.00538 0.00297 -0.00242 -0.00508 D33 3.12326 0.00021 0.01262 -0.01871 -0.00610 3.11717 D34 -3.13194 0.00002 0.00276 -0.00424 -0.00148 -3.13342 D35 -0.00447 -0.00027 0.00040 -0.00375 -0.00335 -0.00782 D36 0.02030 -0.00021 0.00219 -0.00529 -0.00310 0.01720 D37 -3.13541 -0.00051 -0.00017 -0.00480 -0.00497 -3.14038 D38 -3.12677 -0.00014 -0.00270 0.00283 0.00013 -3.12663 D39 0.01544 -0.00011 -0.00041 0.00011 -0.00030 0.01514 D40 0.00476 0.00010 -0.00215 0.00378 0.00163 0.00639 D41 -3.13622 0.00013 0.00014 0.00105 0.00120 -3.13502 D42 -0.03292 0.00022 -0.00070 0.00382 0.00312 -0.02980 D43 3.12018 -0.00005 -0.00408 0.00176 -0.00232 3.11786 D44 3.12211 0.00048 0.00150 0.00341 0.00492 3.12702 D45 -0.00798 0.00020 -0.00187 0.00135 -0.00052 -0.00850 D46 -2.51315 -0.00938 -0.07673 -0.01403 -0.09076 -2.60391 D47 0.47534 0.00995 0.08595 -0.00791 0.07803 0.55337 D48 0.61526 -0.00965 -0.07892 -0.01359 -0.09252 0.52274 D49 -2.67944 0.00968 0.08375 -0.00748 0.07628 -2.60316 D50 -0.01587 -0.00004 0.00065 -0.00093 -0.00028 -0.01615 D51 3.12896 0.00001 0.00160 -0.00142 0.00017 3.12913 D52 3.12510 -0.00007 -0.00166 0.00182 0.00016 3.12526 D53 -0.01325 -0.00002 -0.00071 0.00132 0.00061 -0.01264 D54 0.02087 -0.00015 -0.00092 -0.00069 -0.00161 0.01926 D55 -3.12086 -0.00016 -0.00151 -0.00137 -0.00288 -3.12374 D56 -3.13226 0.00012 0.00246 0.00138 0.00384 -3.12842 D57 0.00919 0.00011 0.00188 0.00070 0.00258 0.01177 D58 0.00265 0.00007 0.00097 -0.00071 0.00025 0.00290 D59 -3.13880 0.00008 0.00155 -0.00003 0.00153 -3.13728 D60 3.14104 0.00002 0.00004 -0.00022 -0.00019 3.14085 D61 -0.00041 0.00003 0.00063 0.00046 0.00109 0.00067 D62 -3.13310 0.00017 0.00218 -0.00029 0.00189 -3.13121 D63 0.01226 -0.00018 -0.00137 0.00024 -0.00113 0.01113 D64 0.00836 0.00016 0.00161 -0.00096 0.00065 0.00901 D65 -3.12947 -0.00019 -0.00194 -0.00043 -0.00237 -3.13184 Item Value Threshold Converged? Maximum Force 0.009953 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.078556 0.001800 NO RMS Displacement 0.017093 0.001200 NO Predicted change in Energy=-6.220367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961876 -0.367235 -0.690423 2 6 0 2.855632 -1.339998 -0.025206 3 6 0 2.932069 0.127651 0.390042 4 1 0 2.257686 -0.038750 -1.677228 5 1 0 2.389185 -1.954270 0.734760 6 1 0 3.774664 0.701808 0.033931 7 6 0 2.422827 0.512445 1.714303 8 1 0 2.962069 1.343578 2.200911 9 8 0 1.470415 -0.002508 2.263181 10 6 0 4.009750 -1.967203 -0.758677 11 1 0 4.800421 -2.257948 -0.067085 12 1 0 3.681739 -2.860102 -1.292636 13 1 0 4.432585 -1.276264 -1.488174 14 6 0 0.489273 -0.375867 -0.482113 15 6 0 -0.299906 0.778175 -0.401210 16 6 0 -0.177710 -1.597646 -0.366857 17 6 0 -1.668090 0.739334 -0.197261 18 6 0 -1.546584 -1.674421 -0.189727 19 1 0 0.399868 -2.507621 -0.418386 20 6 0 -2.275069 -0.496976 -0.105437 21 1 0 -2.240363 1.647772 -0.118643 22 1 0 -2.047694 -2.625783 -0.113898 23 7 0 0.297910 2.116275 -0.511233 24 8 0 -0.238311 3.027428 0.100535 25 8 0 1.284533 2.245988 -1.219277 26 7 0 -3.729150 -0.558450 0.088116 27 8 0 -4.243234 -1.662911 0.177741 28 8 0 -4.342803 0.495794 0.147841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479047 0.000000 3 C 1.534142 1.527176 0.000000 4 H 1.081291 2.186312 2.180846 0.000000 5 H 2.175412 1.082798 2.178979 3.082887 0.000000 6 H 2.225700 2.239886 1.080017 2.403688 3.076600 7 C 2.601734 2.577742 1.470055 3.439995 2.654302 8 H 3.505293 3.488338 2.181427 4.176954 3.654257 9 O 3.016345 2.990723 2.379501 4.018448 2.643783 10 C 2.599681 1.504444 2.620947 2.762679 2.203803 11 H 3.467085 2.150951 3.064439 3.739372 2.559147 12 H 3.087875 2.144655 3.509997 3.183687 2.569350 13 H 2.750844 2.152004 2.783923 2.509456 3.094610 14 C 1.487289 2.595760 2.642242 2.160841 2.753507 15 C 2.551719 3.819091 3.390417 2.972686 3.998487 16 C 2.489264 3.063377 3.635970 3.174647 2.815971 17 C 3.826795 4.981696 4.677665 4.267017 4.958392 18 C 3.777397 4.417966 4.862297 4.400062 4.052564 19 H 2.663668 2.747492 3.743028 3.336389 2.365021 20 C 4.279106 5.200117 5.267822 4.819374 4.958317 21 H 4.695318 5.908018 5.415126 5.050345 5.927540 22 H 4.637895 5.069884 5.712565 5.260517 4.566951 23 N 2.994781 4.327122 3.421362 3.137578 4.742918 24 O 4.121915 5.353756 4.306255 4.334961 5.667742 25 O 2.750894 4.093098 3.129159 2.525227 4.762424 26 N 5.747213 6.631969 6.703263 6.263284 6.308762 27 O 6.398115 7.109105 7.398390 6.952752 6.662143 28 O 6.418449 7.430851 7.288206 6.868993 7.187973 6 7 8 9 10 6 H 0.000000 7 C 2.164942 0.000000 8 H 2.401662 1.103789 0.000000 9 O 3.282557 1.213891 2.010188 0.000000 10 C 2.794121 3.844816 4.562682 4.409067 0.000000 11 H 3.134093 4.062188 4.636198 4.648235 1.089951 12 H 3.802054 4.690481 5.513049 5.069480 1.090858 13 H 2.581170 4.182640 4.757662 4.946673 1.090116 14 C 3.495924 3.058099 4.033588 2.939162 3.873319 15 C 4.098451 3.458220 4.210843 3.292792 5.122305 16 C 4.590140 3.942906 5.010234 3.489682 4.221957 17 C 5.447791 4.521190 5.249258 4.056392 6.314934 18 C 5.831995 4.915683 5.928863 4.232532 5.593056 19 H 4.679132 4.214442 5.315762 3.822625 3.665938 20 C 6.168936 5.138152 6.011197 4.459091 6.487468 21 H 6.090869 5.137509 5.704224 4.708119 7.248559 22 H 6.707799 5.759892 6.797933 4.990908 6.127160 23 N 3.792853 3.469950 3.879501 3.682578 5.523927 24 O 4.638633 4.001380 4.182029 4.096009 6.612912 25 O 3.186813 3.592600 3.914864 4.149433 5.038843 26 N 7.609100 6.452760 7.270077 5.663519 7.911524 27 O 8.360578 7.178410 8.065270 6.304901 8.311511 28 O 8.120879 6.944625 7.635115 6.206163 8.755185 11 12 13 14 15 11 H 0.000000 12 H 1.765223 0.000000 13 H 1.765928 1.763674 0.000000 14 C 4.722338 4.125556 4.168044 0.000000 15 C 5.944999 5.466735 5.272446 1.400415 0.000000 16 C 5.030671 4.164878 4.755572 1.396744 2.379210 17 C 7.130377 6.540371 6.553422 2.445205 1.383847 18 C 6.374953 5.473355 6.131473 2.432374 2.759376 19 H 4.421608 3.414562 4.350115 2.134579 3.359529 20 C 7.291437 6.517466 6.892886 2.792514 2.369549 21 H 8.051705 7.534619 7.413087 3.417329 2.145092 22 H 6.858146 5.854121 6.760463 3.410851 3.837218 23 N 6.293147 6.068378 5.436844 2.499648 1.469694 24 O 7.304253 7.209072 6.546987 3.528636 2.305359 25 O 5.828761 5.641288 4.731681 2.837247 2.309579 26 N 8.698618 7.881963 8.343492 4.260702 3.712912 27 O 9.066516 8.148649 8.842772 4.948587 4.673748 28 O 9.551326 8.816478 9.100779 4.950312 4.089769 16 17 18 19 20 16 C 0.000000 17 C 2.776954 0.000000 18 C 1.382420 2.416823 0.000000 19 H 1.079030 3.855913 2.129597 0.000000 20 C 2.383009 1.380333 1.387145 3.360940 0.000000 21 H 3.853426 1.076539 3.394606 4.932338 2.145070 22 H 2.148928 3.387487 1.077939 2.469258 2.140933 23 N 3.747035 2.420682 4.227872 4.625952 3.689712 24 O 4.649026 2.714465 4.889091 5.595830 4.075810 25 O 4.199797 3.468790 4.944168 4.901108 4.629822 26 N 3.728223 2.452274 2.467018 4.593974 1.468193 27 O 4.102357 3.541578 2.721596 4.756816 2.305053 28 O 4.689925 2.707858 3.555646 5.642166 2.307653 21 22 23 24 25 21 H 0.000000 22 H 4.277899 0.000000 23 N 2.610834 5.305361 0.000000 24 O 2.441250 5.939583 1.221472 0.000000 25 O 3.740875 6.004977 1.221300 2.161390 0.000000 26 N 2.669579 2.672447 4.871405 5.004461 5.891617 27 O 3.880716 2.415072 5.948019 6.168034 6.912840 28 O 2.412119 3.883333 4.959492 4.822682 6.049718 26 27 28 26 N 0.000000 27 O 1.221536 0.000000 28 O 1.221297 2.161207 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.958959 -0.366160 -0.697019 2 6 0 2.854520 -1.340612 -0.036720 3 6 0 2.932935 0.126172 0.381208 4 1 0 2.251627 -0.035819 -1.684141 5 1 0 2.390345 -1.956217 0.723559 6 1 0 3.774579 0.700700 0.023451 7 6 0 2.428247 0.508519 1.707918 8 1 0 2.969442 1.338458 2.194396 9 8 0 1.477451 -0.007148 2.258923 10 6 0 4.005940 -1.966813 -0.775271 11 1 0 4.798782 -2.259261 -0.086890 12 1 0 3.675793 -2.858509 -1.309923 13 1 0 4.426635 -1.274586 -1.504784 14 6 0 0.487052 -0.374615 -0.483840 15 6 0 -0.301381 0.779580 -0.398010 16 6 0 -0.180046 -1.596354 -0.368816 17 6 0 -1.668897 0.740883 -0.189599 18 6 0 -1.548356 -1.672931 -0.187297 19 1 0 0.396986 -2.506457 -0.424082 20 6 0 -2.276074 -0.495364 -0.098234 21 1 0 -2.240534 1.649392 -0.107265 22 1 0 -2.049601 -2.624242 -0.111708 23 7 0 0.296615 2.117657 -0.507340 24 8 0 -0.237201 3.027799 0.108027 25 8 0 1.280935 2.248389 -1.218394 26 7 0 -3.729530 -0.556639 0.100020 27 8 0 -4.243766 -1.661070 0.189141 28 8 0 -4.342549 0.497730 0.163891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7074940 0.2862434 0.2383104 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1324.0853544005 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1324.0254446912 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29664 LenP2D= 63670. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.62D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.003655 0.000825 0.001288 Ang= 0.45 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.002500 0.000728 -0.002322 Ang= -0.40 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15581523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2278 279. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2181 1270. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020395219 A.U. after 15 cycles NFock= 15 Conv=0.30D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29664 LenP2D= 63670. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000005219 -0.000322096 0.000240910 2 6 -0.000015651 -0.000044599 -0.000149249 3 6 0.000185539 -0.000314883 0.000420901 4 1 0.000078958 -0.000071385 -0.000091381 5 1 -0.000134441 -0.000241446 0.000096339 6 1 0.000168918 0.000090474 -0.000086484 7 6 -0.000864089 0.001513024 -0.001006789 8 1 0.000568073 -0.000322436 0.000386177 9 8 0.000075293 -0.000681989 0.000473522 10 6 -0.000001408 -0.000038035 0.000021771 11 1 0.000129385 -0.000045643 0.000115269 12 1 -0.000046870 -0.000143740 -0.000085629 13 1 0.000070216 0.000110706 -0.000124090 14 6 0.000243222 -0.000318623 -0.000009393 15 6 -0.000001264 0.000381327 0.000034402 16 6 0.000141667 -0.000126403 -0.000107686 17 6 0.000113445 0.000080547 0.000063730 18 6 0.000107997 -0.000080454 -0.000000619 19 1 0.000128496 -0.000183278 0.000014827 20 6 -0.000201538 0.000061571 0.000046583 21 1 -0.000068832 0.000144402 0.000023505 22 1 -0.000054512 -0.000134949 0.000030164 23 7 -0.000750632 0.000035382 -0.000634971 24 8 0.000172412 0.000092175 0.000260217 25 8 0.000201671 0.000555283 0.000078303 26 7 0.000169945 0.000034512 -0.000135055 27 8 -0.000188052 -0.000253546 0.000068043 28 8 -0.000233166 0.000224098 0.000056684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513024 RMS 0.000314241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358948 RMS 0.000281505 Search for a local minimum. Step number 4 out of a maximum of 152 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= -1.43D-05 DEPred=-6.22D-05 R= 2.29D-01 Trust test= 2.29D-01 RLast= 4.96D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.00724 0.00726 0.00736 0.00893 Eigenvalues --- 0.01008 0.01562 0.01576 0.01733 0.01813 Eigenvalues --- 0.01854 0.02093 0.02148 0.02196 0.02224 Eigenvalues --- 0.02246 0.02272 0.02291 0.02452 0.02856 Eigenvalues --- 0.04232 0.04454 0.05708 0.05784 0.09289 Eigenvalues --- 0.10260 0.10660 0.11242 0.13686 0.15811 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16027 0.17177 0.17517 0.21924 0.22397 Eigenvalues --- 0.23239 0.24602 0.24986 0.25000 0.25000 Eigenvalues --- 0.25000 0.25024 0.25132 0.25537 0.26008 Eigenvalues --- 0.29360 0.31669 0.33011 0.33363 0.34058 Eigenvalues --- 0.34309 0.34448 0.34508 0.34649 0.35328 Eigenvalues --- 0.35357 0.35594 0.35759 0.35854 0.36039 Eigenvalues --- 0.36217 0.36643 0.42834 0.44400 0.47077 Eigenvalues --- 0.48030 0.48743 0.50887 0.91131 0.93665 Eigenvalues --- 0.93738 0.93848 0.98524 RFO step: Lambda=-2.93541781D-05 EMin= 6.55079673D-03 Quartic linear search produced a step of -0.40531. Iteration 1 RMS(Cart)= 0.00375165 RMS(Int)= 0.00003720 Iteration 2 RMS(Cart)= 0.00003549 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79499 0.00005 0.00069 -0.00136 -0.00067 2.79432 R2 2.89911 0.00020 0.00143 -0.00235 -0.00092 2.89819 R3 2.04334 0.00008 0.00002 -0.00003 -0.00001 2.04333 R4 2.81057 0.00019 0.00029 -0.00037 -0.00009 2.81048 R5 2.88595 0.00026 0.00042 -0.00035 0.00006 2.88601 R6 2.04619 0.00026 0.00020 -0.00010 0.00010 2.04629 R7 2.84299 0.00020 0.00003 0.00009 0.00012 2.84311 R8 2.04094 0.00021 0.00010 -0.00001 0.00009 2.04103 R9 2.77800 0.00008 0.00103 -0.00191 -0.00087 2.77713 R10 2.08586 0.00020 0.00015 -0.00009 0.00006 2.08592 R11 2.29392 0.00044 -0.00011 0.00038 0.00027 2.29419 R12 2.05971 0.00018 0.00020 -0.00021 -0.00001 2.05970 R13 2.06142 0.00017 0.00015 -0.00013 0.00002 2.06145 R14 2.06002 0.00018 0.00019 -0.00018 0.00001 2.06003 R15 2.64640 0.00128 0.00070 0.00014 0.00084 2.64724 R16 2.63946 0.00022 -0.00021 0.00048 0.00027 2.63973 R17 2.61509 0.00022 -0.00007 0.00024 0.00017 2.61526 R18 2.77732 0.00049 0.00054 -0.00038 0.00015 2.77747 R19 2.61240 0.00015 -0.00015 0.00023 0.00008 2.61247 R20 2.03907 0.00022 0.00019 -0.00012 0.00007 2.03914 R21 2.60845 0.00023 -0.00020 0.00041 0.00022 2.60867 R22 2.03436 0.00016 0.00009 -0.00003 0.00006 2.03442 R23 2.62132 0.00027 -0.00008 0.00024 0.00016 2.62148 R24 2.03701 0.00015 0.00012 -0.00010 0.00002 2.03703 R25 2.77448 0.00025 0.00077 -0.00118 -0.00041 2.77407 R26 2.30825 0.00012 0.00030 -0.00054 -0.00024 2.30801 R27 2.30792 0.00018 0.00033 -0.00059 -0.00026 2.30766 R28 2.30837 0.00031 0.00022 -0.00031 -0.00009 2.30828 R29 2.30792 0.00031 0.00026 -0.00038 -0.00012 2.30779 A1 2.03191 -0.00008 -0.00019 -0.00029 -0.00048 2.03143 A2 2.13117 -0.00004 -0.00174 0.00235 0.00061 2.13178 A3 1.95167 -0.00010 0.00130 -0.00218 -0.00088 1.95079 A4 2.12867 0.00015 0.00091 -0.00037 0.00055 2.12922 A5 1.98281 0.00003 0.00021 -0.00028 -0.00007 1.98274 A6 2.01359 0.00006 -0.00093 0.00148 0.00055 2.01414 A7 2.11587 -0.00003 -0.00009 0.00024 0.00015 2.11602 A8 1.95618 0.00014 0.00023 0.00025 0.00047 1.95665 A9 2.08842 -0.00009 0.00005 -0.00022 -0.00017 2.08825 A10 2.02210 -0.00005 0.00039 -0.00093 -0.00053 2.02157 A11 2.01823 -0.00003 -0.00000 -0.00015 -0.00015 2.01808 A12 2.09416 0.00014 -0.00009 0.00093 0.00084 2.09501 A13 2.04912 -0.00002 0.00083 -0.00185 -0.00102 2.04810 A14 2.07049 0.00011 -0.00171 0.00348 0.00177 2.07225 A15 2.01322 -0.00009 0.00063 -0.00148 -0.00085 2.01237 A16 2.00975 0.00000 0.00009 0.00001 -0.00002 2.00973 A17 2.17496 -0.00004 -0.00022 0.00056 0.00022 2.17518 A18 2.09832 0.00005 0.00019 -0.00018 -0.00011 2.09821 A19 1.93730 -0.00000 -0.00021 0.00038 0.00017 1.93747 A20 1.92753 0.00001 -0.00030 0.00054 0.00024 1.92777 A21 1.93861 0.00000 -0.00012 0.00021 0.00009 1.93869 A22 1.88638 -0.00000 0.00026 -0.00046 -0.00020 1.88618 A23 1.88842 -0.00000 0.00018 -0.00032 -0.00014 1.88828 A24 1.88375 -0.00001 0.00022 -0.00040 -0.00018 1.88357 A25 2.16672 0.00109 0.00169 -0.00059 0.00109 2.16781 A26 2.08225 -0.00101 -0.00176 0.00089 -0.00087 2.08138 A27 2.03418 -0.00009 0.00007 -0.00028 -0.00021 2.03397 A28 2.14425 -0.00034 -0.00023 -0.00024 -0.00046 2.14379 A29 2.11383 0.00136 0.00185 -0.00045 0.00140 2.11523 A30 2.02500 -0.00102 -0.00163 0.00068 -0.00096 2.02404 A31 2.13176 0.00012 0.00004 0.00024 0.00028 2.13204 A32 2.06933 -0.00007 -0.00026 0.00027 0.00002 2.06935 A33 2.08210 -0.00005 0.00022 -0.00052 -0.00030 2.08180 A34 2.05975 0.00026 -0.00015 0.00088 0.00073 2.06047 A35 2.10906 -0.00015 0.00014 -0.00062 -0.00048 2.10858 A36 2.11436 -0.00012 0.00001 -0.00025 -0.00024 2.11412 A37 2.07221 0.00008 -0.00017 0.00035 0.00018 2.07240 A38 2.11572 -0.00005 0.00056 -0.00112 -0.00057 2.11515 A39 2.09525 -0.00003 -0.00039 0.00077 0.00038 2.09563 A40 2.12385 -0.00004 0.00040 -0.00093 -0.00053 2.12331 A41 2.07348 0.00003 -0.00016 0.00041 0.00025 2.07373 A42 2.08586 0.00001 -0.00025 0.00053 0.00028 2.08614 A43 2.05228 -0.00030 -0.00018 -0.00026 -0.00044 2.05184 A44 2.05862 0.00081 0.00123 -0.00043 0.00080 2.05941 A45 2.17217 -0.00050 -0.00111 0.00083 -0.00028 2.17189 A46 2.05368 0.00003 0.00031 -0.00042 -0.00012 2.05357 A47 2.05775 0.00009 0.00041 -0.00046 -0.00005 2.05769 A48 2.17176 -0.00012 -0.00071 0.00088 0.00016 2.17192 D1 -2.72527 0.00008 0.00238 -0.00285 -0.00048 -2.72574 D2 -0.13463 0.00002 0.00130 -0.00162 -0.00032 -0.13495 D3 -0.15784 -0.00008 -0.00078 0.00039 -0.00040 -0.15824 D4 2.43279 -0.00013 -0.00186 0.00163 -0.00024 2.43255 D5 -0.02581 0.00001 0.00187 -0.00298 -0.00111 -0.02692 D6 2.51551 -0.00000 0.00300 -0.00468 -0.00168 2.51383 D7 -2.45735 -0.00010 -0.00160 0.00112 -0.00047 -2.45782 D8 0.08398 -0.00011 -0.00046 -0.00058 -0.00104 0.08293 D9 2.49188 0.00012 0.00209 -0.00123 0.00086 2.49275 D10 -0.65897 0.00014 0.00169 0.00034 0.00203 -0.65694 D11 1.21091 0.00000 0.00283 -0.00295 -0.00013 1.21078 D12 -1.93994 0.00003 0.00242 -0.00138 0.00104 -1.93890 D13 -1.20929 -0.00006 -0.00109 0.00190 0.00081 -1.20848 D14 1.92304 -0.00004 -0.00149 0.00347 0.00198 1.92502 D15 2.57945 0.00003 0.00156 -0.00223 -0.00067 2.57878 D16 0.02510 0.00007 0.00178 -0.00198 -0.00020 0.02489 D17 0.12572 0.00005 0.00048 -0.00064 -0.00017 0.12555 D18 -2.42863 0.00009 0.00070 -0.00039 0.00030 -2.42833 D19 2.67615 -0.00001 0.00072 -0.00117 -0.00045 2.67570 D20 -1.51514 -0.00000 0.00071 -0.00114 -0.00043 -1.51557 D21 0.57432 -0.00001 0.00071 -0.00115 -0.00044 0.57388 D22 1.41011 0.00003 0.00029 -0.00040 -0.00011 1.40999 D23 -2.78118 0.00003 0.00028 -0.00038 -0.00010 -2.78127 D24 -0.69172 0.00003 0.00028 -0.00039 -0.00011 -0.69183 D25 -1.01892 -0.00002 -0.00076 0.00079 0.00003 -1.01889 D26 1.07298 -0.00002 -0.00077 0.00081 0.00005 1.07303 D27 -3.12074 -0.00002 -0.00077 0.00080 0.00003 -3.12071 D28 -2.54803 -0.00046 -0.00233 -0.01678 -0.01912 -2.56715 D29 0.57421 0.00044 0.00713 0.00601 0.01313 0.58735 D30 2.56097 -0.00047 -0.00153 -0.01847 -0.01999 2.54098 D31 -0.59997 0.00044 0.00794 0.00432 0.01226 -0.58771 D32 -0.00508 -0.00045 -0.00140 -0.01805 -0.01946 -0.02453 D33 3.11717 0.00046 0.00806 0.00474 0.01279 3.12996 D34 -3.13342 0.00009 0.00182 -0.00089 0.00093 -3.13249 D35 -0.00782 0.00003 0.00153 -0.00193 -0.00040 -0.00822 D36 0.01720 0.00007 0.00223 -0.00243 -0.00020 0.01700 D37 -3.14038 0.00001 0.00194 -0.00347 -0.00153 3.14127 D38 -3.12663 -0.00007 -0.00125 0.00060 -0.00065 -3.12728 D39 0.01514 -0.00003 -0.00006 -0.00057 -0.00063 0.01451 D40 0.00639 -0.00005 -0.00161 0.00205 0.00044 0.00683 D41 -3.13502 0.00000 -0.00042 0.00088 0.00045 -3.13456 D42 -0.02980 -0.00006 -0.00157 0.00141 -0.00016 -0.02997 D43 3.11786 -0.00004 -0.00086 0.00074 -0.00012 3.11774 D44 3.12702 -0.00002 -0.00133 0.00241 0.00108 3.12811 D45 -0.00850 0.00000 -0.00062 0.00174 0.00112 -0.00738 D46 -2.60391 0.00033 0.00281 0.00414 0.00695 -2.59695 D47 0.55337 -0.00005 0.00643 -0.00565 0.00078 0.55416 D48 0.52274 0.00028 0.00255 0.00316 0.00571 0.52845 D49 -2.60316 -0.00010 0.00617 -0.00663 -0.00046 -2.60362 D50 -0.01615 0.00000 0.00040 -0.00072 -0.00032 -0.01647 D51 3.12913 0.00003 0.00064 -0.00063 0.00001 3.12914 D52 3.12526 -0.00005 -0.00080 0.00046 -0.00034 3.12492 D53 -0.01264 -0.00002 -0.00056 0.00055 -0.00001 -0.01265 D54 0.01926 0.00002 0.00024 0.00006 0.00030 0.01956 D55 -3.12374 0.00002 0.00050 -0.00033 0.00016 -3.12357 D56 -3.12842 -0.00000 -0.00047 0.00072 0.00026 -3.12816 D57 0.01177 -0.00000 -0.00021 0.00033 0.00012 0.01189 D58 0.00290 0.00001 0.00033 -0.00038 -0.00006 0.00284 D59 -3.13728 0.00001 0.00007 0.00001 0.00008 -3.13720 D60 3.14085 -0.00001 0.00009 -0.00048 -0.00039 3.14047 D61 0.00067 -0.00002 -0.00016 -0.00009 -0.00025 0.00042 D62 -3.13121 0.00004 0.00020 0.00231 0.00251 -3.12870 D63 0.01113 -0.00003 -0.00015 -0.00217 -0.00232 0.00881 D64 0.00901 0.00004 0.00045 0.00193 0.00237 0.01138 D65 -3.13184 -0.00003 0.00010 -0.00255 -0.00245 -3.13429 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.025239 0.001800 NO RMS Displacement 0.003748 0.001200 NO Predicted change in Energy=-2.909922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961627 -0.366962 -0.690413 2 6 0 2.854628 -1.339685 -0.024914 3 6 0 2.931389 0.128180 0.389634 4 1 0 2.258505 -0.038717 -1.676970 5 1 0 2.388235 -1.953961 0.735159 6 1 0 3.774780 0.700996 0.033099 7 6 0 2.422990 0.516083 1.712798 8 1 0 2.975425 1.334538 2.206126 9 8 0 1.477653 -0.004868 2.268517 10 6 0 4.008965 -1.967416 -0.757718 11 1 0 4.799476 -2.257950 -0.065861 12 1 0 3.681270 -2.860594 -1.291430 13 1 0 4.432178 -1.276961 -1.487460 14 6 0 0.488867 -0.374641 -0.483497 15 6 0 -0.301276 0.779388 -0.404112 16 6 0 -0.177676 -1.596659 -0.366541 17 6 0 -1.669534 0.739329 -0.200287 18 6 0 -1.546600 -1.674158 -0.189782 19 1 0 0.400335 -2.506495 -0.416397 20 6 0 -2.276180 -0.497174 -0.107158 21 1 0 -2.242350 1.647557 -0.122759 22 1 0 -2.046510 -2.626062 -0.112720 23 7 0 0.294139 2.118674 -0.513817 24 8 0 -0.240524 3.027088 0.103113 25 8 0 1.280788 2.251170 -1.221066 26 7 0 -3.730061 -0.559258 0.086036 27 8 0 -4.243029 -1.663869 0.179462 28 8 0 -4.343924 0.494726 0.146849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478692 0.000000 3 C 1.533658 1.527210 0.000000 4 H 1.081284 2.185674 2.179789 0.000000 5 H 2.175503 1.082851 2.179384 3.082751 0.000000 6 H 2.225203 2.239291 1.080066 2.402207 3.076392 7 C 2.601547 2.578726 1.469592 3.438806 2.656709 8 H 3.508964 3.484767 2.181028 4.180699 3.650035 9 O 3.020035 2.989586 2.379339 4.022157 2.641838 10 C 2.599533 1.504507 2.620899 2.762067 2.203549 11 H 3.466885 2.151121 3.064449 3.738610 2.558931 12 H 3.088137 2.144892 3.510138 3.183691 2.569238 13 H 2.750819 2.152125 2.783931 2.508788 3.094522 14 C 1.487244 2.595849 2.642177 2.160750 2.754446 15 C 2.552806 3.820209 3.391788 2.973540 4.000325 16 C 2.488708 3.062289 3.634991 3.174805 2.815192 17 C 3.827458 4.982078 4.678676 4.267955 4.959270 18 C 3.777174 4.416997 4.861741 4.400592 4.051757 19 H 2.662765 2.745589 3.741314 3.336430 2.362863 20 C 4.279737 5.200171 5.268458 4.820566 4.958679 21 H 4.696162 5.908669 5.416514 5.051414 5.928682 22 H 4.637071 5.067902 5.711190 5.260645 4.564820 23 N 2.998348 4.330748 3.425401 3.141018 4.746739 24 O 4.122952 5.353977 4.306599 4.337396 5.667513 25 O 2.756764 4.099023 3.134632 2.531276 4.768268 26 N 5.747622 6.631705 6.703705 6.264349 6.308732 27 O 6.398157 7.107996 7.397830 6.953949 6.660828 28 O 6.418995 7.430594 7.288586 6.870440 7.187778 6 7 8 9 10 6 H 0.000000 7 C 2.164005 0.000000 8 H 2.400498 1.103823 0.000000 9 O 3.282092 1.214033 2.010279 0.000000 10 C 2.792966 3.845326 4.555818 4.406499 0.000000 11 H 3.132915 4.062828 4.625479 4.643298 1.089947 12 H 3.801058 4.691546 5.507290 5.067970 1.090871 13 H 2.580036 4.182522 4.752329 4.945180 1.090120 14 C 3.495867 3.059074 4.042071 2.947544 3.873398 15 C 4.100187 3.460096 4.225909 3.304935 5.123294 16 C 4.589209 3.943450 5.015235 3.495346 4.221190 17 C 5.449449 4.523106 5.265049 4.068613 6.315263 18 C 5.831647 4.916768 5.936441 4.239796 5.592213 19 H 4.677277 4.214331 5.316225 3.824594 3.664603 20 C 6.170040 5.140149 6.023770 4.469616 6.487517 21 H 6.093121 5.139543 5.722488 4.720925 7.249147 22 H 6.706563 5.760384 6.803178 4.996066 6.125244 23 N 3.797866 3.472480 3.899007 3.694796 5.527707 24 O 4.640934 3.998817 4.198776 4.102909 6.613944 25 O 3.193111 3.594817 3.931622 4.160006 5.045206 26 N 7.610104 6.454669 7.283185 5.673699 7.911216 27 O 8.360578 7.179076 8.074893 6.312103 8.310587 28 O 8.122121 6.945775 7.649757 6.216256 8.755063 11 12 13 14 15 11 H 0.000000 12 H 1.765102 0.000000 13 H 1.765840 1.763572 0.000000 14 C 4.722566 4.126033 4.167952 0.000000 15 C 5.946218 5.467858 5.273310 1.400861 0.000000 16 C 5.029887 4.164663 4.754937 1.396885 2.379556 17 C 7.130908 6.540730 6.553864 2.445370 1.383937 18 C 6.374076 5.472831 6.130866 2.432722 2.759829 19 H 4.420079 3.414030 4.349102 2.134746 3.359975 20 C 7.291567 6.517627 6.893139 2.793230 2.370240 21 H 8.052549 7.535150 7.413807 3.417450 2.144911 22 H 6.856036 5.852506 6.758949 3.410940 3.837687 23 N 6.297108 6.072104 5.440743 2.501091 1.469776 24 O 7.304915 7.210411 6.548962 3.528156 2.305022 25 O 5.835052 5.647777 4.738136 2.840076 2.310083 26 N 8.698370 7.881712 8.343449 4.261198 3.713325 27 O 9.065320 8.148018 8.842373 4.948987 4.674129 28 O 9.551139 8.816493 9.101089 4.950657 4.089938 16 17 18 19 20 16 C 0.000000 17 C 2.776711 0.000000 18 C 1.382462 2.416639 0.000000 19 H 1.079066 3.855702 2.129482 0.000000 20 C 2.383247 1.380447 1.387229 3.361061 0.000000 21 H 3.853212 1.076571 3.394458 4.932155 2.145055 22 H 2.148636 3.387571 1.077947 2.468515 2.141248 23 N 3.748066 2.420105 4.228344 4.627413 3.689793 24 O 4.647964 2.714400 4.888081 5.594742 4.075357 25 O 4.202752 3.468726 4.946298 4.904902 4.631005 26 N 3.728333 2.452362 2.467100 4.593946 1.467974 27 O 4.102406 3.541532 2.721614 4.756669 2.304739 28 O 4.689892 2.707895 3.555616 5.642036 2.307369 21 22 23 24 25 21 H 0.000000 22 H 4.278115 0.000000 23 N 2.609340 5.305849 0.000000 24 O 2.441605 5.938542 1.221345 0.000000 25 O 3.739403 6.007224 1.221161 2.160993 0.000000 26 N 2.669627 2.673112 4.870865 5.003902 5.891997 27 O 3.880669 2.415757 5.947618 6.166925 6.913868 28 O 2.412120 3.883916 4.958358 4.822102 6.049271 26 27 28 26 N 0.000000 27 O 1.221487 0.000000 28 O 1.221232 2.161198 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.958825 -0.365638 -0.698119 2 6 0 2.853962 -1.340665 -0.038892 3 6 0 2.932904 0.125946 0.379666 4 1 0 2.252069 -0.034615 -1.684835 5 1 0 2.390223 -1.956984 0.721150 6 1 0 3.775162 0.699471 0.021596 7 6 0 2.429717 0.510164 1.705894 8 1 0 2.984365 1.326947 2.199509 9 8 0 1.486295 -0.012041 2.263687 10 6 0 4.005237 -1.966700 -0.777937 11 1 0 4.798265 -2.259578 -0.089958 12 1 0 3.675143 -2.858177 -1.313013 13 1 0 4.425944 -1.274273 -1.507260 14 6 0 0.486862 -0.373339 -0.485606 15 6 0 -0.302501 0.780765 -0.399819 16 6 0 -0.179729 -1.595431 -0.369693 17 6 0 -1.669987 0.740652 -0.190890 18 6 0 -1.547999 -1.672904 -0.187938 19 1 0 0.397717 -2.505346 -0.424425 20 6 0 -2.276778 -0.495879 -0.099075 21 1 0 -2.242132 1.648875 -0.108511 22 1 0 -2.048001 -2.624832 -0.111762 23 7 0 0.293038 2.120131 -0.507865 24 8 0 -0.238895 3.026943 0.113765 25 8 0 1.277035 2.254311 -1.218484 26 7 0 -3.729936 -0.557952 0.099485 27 8 0 -4.242996 -1.662628 0.191626 28 8 0 -4.343133 0.496093 0.165734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7065185 0.2861052 0.2382087 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.7405411450 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.6806647985 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29660 LenP2D= 63651. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.63D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000483 -0.000283 -0.000139 Ang= -0.07 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15595200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2279 278. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2258 268. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020404019 A.U. after 14 cycles NFock= 14 Conv=0.54D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29660 LenP2D= 63651. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000072917 0.000010771 -0.000288310 2 6 -0.000044165 -0.000236999 0.000186293 3 6 -0.000148659 0.000550140 -0.000163189 4 1 -0.000002926 -0.000105042 -0.000190229 5 1 -0.000156515 -0.000173794 0.000082678 6 1 0.000097896 0.000141298 -0.000141380 7 6 0.001207983 -0.001193404 0.001035295 8 1 -0.000239037 0.000510189 -0.000199221 9 8 -0.000628382 0.000311123 -0.000241056 10 6 0.000057745 0.000035871 0.000007565 11 1 0.000113510 -0.000036558 0.000136028 12 1 -0.000096675 -0.000122205 -0.000065170 13 1 0.000066065 0.000118806 -0.000125066 14 6 0.000085456 -0.000229086 0.000140072 15 6 -0.000139332 0.000123372 -0.000091405 16 6 0.000089290 -0.000018245 -0.000108215 17 6 0.000055021 0.000059979 -0.000002132 18 6 0.000096376 -0.000071473 -0.000005505 19 1 0.000123972 -0.000141045 0.000011236 20 6 0.000066863 0.000062691 -0.000194676 21 1 -0.000074905 0.000126579 0.000023314 22 1 -0.000095440 -0.000109296 0.000025650 23 7 -0.000104778 -0.000253379 0.000135717 24 8 -0.000160501 0.000291200 0.000103898 25 8 0.000208220 0.000344090 -0.000299479 26 7 0.000329331 0.000034994 0.000630429 27 8 -0.000288190 -0.000317470 -0.000195588 28 8 -0.000345307 0.000286894 -0.000207554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207983 RMS 0.000296458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665191 RMS 0.000192391 Search for a local minimum. Step number 5 out of a maximum of 152 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= -8.80D-06 DEPred=-2.91D-05 R= 3.02D-01 Trust test= 3.02D-01 RLast= 4.22D-02 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00652 0.00663 0.00726 0.00749 0.00872 Eigenvalues --- 0.00980 0.01566 0.01723 0.01803 0.01823 Eigenvalues --- 0.02092 0.02110 0.02183 0.02219 0.02246 Eigenvalues --- 0.02272 0.02287 0.02416 0.02802 0.04204 Eigenvalues --- 0.04448 0.04942 0.05708 0.05782 0.09123 Eigenvalues --- 0.09552 0.10411 0.11192 0.13412 0.15831 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16020 0.17364 0.17442 0.21908 0.22394 Eigenvalues --- 0.23067 0.24600 0.24965 0.25000 0.25000 Eigenvalues --- 0.25009 0.25016 0.25093 0.25543 0.25949 Eigenvalues --- 0.29162 0.31627 0.32992 0.33310 0.33919 Eigenvalues --- 0.34433 0.34507 0.34613 0.34856 0.35332 Eigenvalues --- 0.35354 0.35594 0.35746 0.35838 0.36015 Eigenvalues --- 0.36195 0.37917 0.42811 0.44713 0.47110 Eigenvalues --- 0.48031 0.49321 0.51984 0.91144 0.93675 Eigenvalues --- 0.93737 0.93923 0.98413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.27033417D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65913 0.34087 Iteration 1 RMS(Cart)= 0.00300441 RMS(Int)= 0.00001621 Iteration 2 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79432 0.00020 0.00023 -0.00001 0.00022 2.79454 R2 2.89819 0.00041 0.00031 0.00018 0.00049 2.89868 R3 2.04333 0.00014 0.00000 0.00021 0.00021 2.04354 R4 2.81048 0.00015 0.00003 0.00023 0.00026 2.81075 R5 2.88601 0.00021 -0.00002 0.00038 0.00035 2.88636 R6 2.04629 0.00022 -0.00003 0.00037 0.00033 2.04662 R7 2.84311 0.00013 -0.00004 0.00036 0.00031 2.84342 R8 2.04103 0.00020 -0.00003 0.00033 0.00030 2.04133 R9 2.77713 0.00032 0.00030 0.00002 0.00032 2.77745 R10 2.08592 0.00017 -0.00002 0.00032 0.00030 2.08622 R11 2.29419 0.00025 -0.00009 0.00026 0.00017 2.29436 R12 2.05970 0.00018 0.00000 0.00026 0.00027 2.05997 R13 2.06145 0.00016 -0.00001 0.00027 0.00026 2.06171 R14 2.06003 0.00019 -0.00000 0.00028 0.00028 2.06030 R15 2.64724 0.00067 -0.00029 0.00109 0.00080 2.64805 R16 2.63973 0.00011 -0.00009 0.00035 0.00026 2.63998 R17 2.61526 0.00013 -0.00006 0.00029 0.00023 2.61549 R18 2.77747 0.00033 -0.00005 0.00054 0.00048 2.77796 R19 2.61247 0.00013 -0.00003 0.00026 0.00023 2.61271 R20 2.03914 0.00018 -0.00002 0.00030 0.00027 2.03941 R21 2.60867 0.00014 -0.00007 0.00032 0.00024 2.60891 R22 2.03442 0.00015 -0.00002 0.00025 0.00023 2.03465 R23 2.62148 0.00021 -0.00005 0.00034 0.00029 2.62177 R24 2.03703 0.00014 -0.00001 0.00022 0.00022 2.03724 R25 2.77407 0.00033 0.00014 0.00026 0.00040 2.77447 R26 2.30801 0.00034 0.00008 0.00007 0.00015 2.30816 R27 2.30766 0.00038 0.00009 0.00009 0.00018 2.30784 R28 2.30828 0.00039 0.00003 0.00017 0.00020 2.30848 R29 2.30779 0.00041 0.00004 0.00016 0.00021 2.30800 A1 2.03143 0.00011 0.00016 -0.00058 -0.00042 2.03101 A2 2.13178 -0.00016 -0.00021 -0.00030 -0.00050 2.13128 A3 1.95079 0.00004 0.00030 0.00023 0.00053 1.95133 A4 2.12922 0.00007 -0.00019 0.00061 0.00043 2.12965 A5 1.98274 -0.00001 0.00002 0.00008 0.00010 1.98284 A6 2.01414 0.00008 -0.00019 -0.00005 -0.00024 2.01390 A7 2.11602 -0.00013 -0.00005 0.00010 0.00006 2.11608 A8 1.95665 0.00008 -0.00016 0.00056 0.00040 1.95705 A9 2.08825 -0.00011 0.00006 -0.00016 -0.00010 2.08815 A10 2.02157 0.00002 0.00018 -0.00025 -0.00007 2.02150 A11 2.01808 -0.00006 0.00005 -0.00032 -0.00027 2.01781 A12 2.09501 0.00011 -0.00029 0.00086 0.00057 2.09557 A13 2.04810 0.00010 0.00035 -0.00031 0.00004 2.04814 A14 2.07225 -0.00014 -0.00060 0.00025 -0.00035 2.07190 A15 2.01237 0.00001 0.00029 -0.00025 0.00004 2.01241 A16 2.00973 0.00001 0.00001 -0.00005 -0.00001 2.00972 A17 2.17518 -0.00008 -0.00007 -0.00012 -0.00017 2.17501 A18 2.09821 0.00008 0.00004 0.00019 0.00025 2.09846 A19 1.93747 -0.00003 -0.00006 0.00003 -0.00003 1.93744 A20 1.92777 -0.00007 -0.00008 -0.00002 -0.00010 1.92767 A21 1.93869 0.00001 -0.00003 0.00008 0.00005 1.93874 A22 1.88618 0.00004 0.00007 -0.00002 0.00004 1.88622 A23 1.88828 0.00002 0.00005 -0.00001 0.00004 1.88832 A24 1.88357 0.00003 0.00006 -0.00005 0.00001 1.88358 A25 2.16781 0.00054 -0.00037 0.00127 0.00090 2.16872 A26 2.08138 -0.00052 0.00030 -0.00119 -0.00089 2.08049 A27 2.03397 -0.00002 0.00007 -0.00008 -0.00001 2.03396 A28 2.14379 -0.00014 0.00016 -0.00044 -0.00028 2.14351 A29 2.11523 0.00065 -0.00048 0.00168 0.00120 2.11643 A30 2.02404 -0.00051 0.00033 -0.00126 -0.00093 2.02311 A31 2.13204 0.00004 -0.00010 0.00017 0.00008 2.13211 A32 2.06935 -0.00004 -0.00001 -0.00007 -0.00007 2.06927 A33 2.08180 0.00001 0.00010 -0.00010 -0.00000 2.08180 A34 2.06047 0.00009 -0.00025 0.00051 0.00026 2.06074 A35 2.10858 -0.00005 0.00016 -0.00031 -0.00015 2.10843 A36 2.11412 -0.00004 0.00008 -0.00020 -0.00012 2.11400 A37 2.07240 0.00003 -0.00006 0.00010 0.00004 2.07244 A38 2.11515 0.00002 0.00019 -0.00016 0.00004 2.11519 A39 2.09563 -0.00005 -0.00013 0.00005 -0.00008 2.09556 A40 2.12331 0.00000 0.00018 -0.00028 -0.00010 2.12322 A41 2.07373 0.00000 -0.00009 0.00014 0.00005 2.07378 A42 2.08614 -0.00001 -0.00010 0.00014 0.00004 2.08618 A43 2.05184 -0.00015 0.00015 -0.00049 -0.00034 2.05150 A44 2.05941 0.00039 -0.00027 0.00097 0.00070 2.06012 A45 2.17189 -0.00024 0.00010 -0.00046 -0.00036 2.17153 A46 2.05357 0.00006 0.00004 0.00001 -0.00001 2.05356 A47 2.05769 0.00011 0.00002 0.00010 0.00006 2.05776 A48 2.17192 -0.00017 -0.00005 -0.00005 -0.00016 2.17176 D1 -2.72574 0.00007 0.00016 0.00130 0.00146 -2.72429 D2 -0.13495 0.00003 0.00011 0.00084 0.00094 -0.13401 D3 -0.15824 -0.00004 0.00014 -0.00022 -0.00008 -0.15832 D4 2.43255 -0.00007 0.00008 -0.00068 -0.00059 2.43196 D5 -0.02692 0.00004 0.00038 0.00051 0.00089 -0.02603 D6 2.51383 0.00014 0.00057 0.00090 0.00147 2.51530 D7 -2.45782 -0.00010 0.00016 -0.00078 -0.00062 -2.45843 D8 0.08293 0.00000 0.00035 -0.00039 -0.00003 0.08290 D9 2.49275 0.00002 -0.00029 0.00208 0.00179 2.49453 D10 -0.65694 0.00002 -0.00069 0.00252 0.00183 -0.65511 D11 1.21078 0.00012 0.00004 0.00178 0.00183 1.21261 D12 -1.93890 0.00011 -0.00035 0.00223 0.00187 -1.93703 D13 -1.20848 -0.00004 -0.00028 0.00041 0.00014 -1.20834 D14 1.92502 -0.00005 -0.00067 0.00086 0.00018 1.92520 D15 2.57878 0.00006 0.00023 0.00059 0.00082 2.57959 D16 0.02489 0.00011 0.00007 0.00121 0.00128 0.02617 D17 0.12555 0.00007 0.00006 0.00045 0.00051 0.12607 D18 -2.42833 0.00011 -0.00010 0.00108 0.00097 -2.42735 D19 2.67570 0.00001 0.00015 0.00009 0.00025 2.67595 D20 -1.51557 0.00000 0.00015 0.00007 0.00022 -1.51536 D21 0.57388 -0.00000 0.00015 0.00004 0.00019 0.57407 D22 1.40999 0.00001 0.00004 0.00013 0.00017 1.41017 D23 -2.78127 0.00001 0.00003 0.00011 0.00014 -2.78113 D24 -0.69183 0.00000 0.00004 0.00008 0.00011 -0.69171 D25 -1.01889 -0.00000 -0.00001 -0.00031 -0.00032 -1.01920 D26 1.07303 -0.00001 -0.00002 -0.00033 -0.00035 1.07268 D27 -3.12071 -0.00002 -0.00001 -0.00036 -0.00038 -3.12108 D28 -2.56715 0.00031 0.00652 -0.00165 0.00487 -2.56228 D29 0.58735 -0.00048 -0.00448 -0.00306 -0.00754 0.57981 D30 2.54098 0.00038 0.00682 -0.00192 0.00490 2.54588 D31 -0.58771 -0.00042 -0.00418 -0.00333 -0.00751 -0.59522 D32 -0.02453 0.00039 0.00663 -0.00128 0.00535 -0.01919 D33 3.12996 -0.00041 -0.00436 -0.00270 -0.00706 3.12290 D34 -3.13249 0.00004 -0.00032 0.00140 0.00108 -3.13141 D35 -0.00822 0.00002 0.00014 0.00036 0.00050 -0.00772 D36 0.01700 0.00005 0.00007 0.00097 0.00104 0.01804 D37 3.14127 0.00003 0.00052 -0.00006 0.00046 -3.14146 D38 -3.12728 -0.00004 0.00022 -0.00104 -0.00082 -3.12810 D39 0.01451 0.00000 0.00022 -0.00031 -0.00009 0.01442 D40 0.00683 -0.00004 -0.00015 -0.00062 -0.00077 0.00606 D41 -3.13456 -0.00000 -0.00016 0.00011 -0.00005 -3.13461 D42 -0.02997 -0.00003 0.00006 -0.00076 -0.00070 -0.03067 D43 3.11774 -0.00002 0.00004 -0.00068 -0.00064 3.11709 D44 3.12811 -0.00002 -0.00037 0.00020 -0.00017 3.12794 D45 -0.00738 -0.00002 -0.00038 0.00028 -0.00011 -0.00748 D46 -2.59695 -0.00006 -0.00237 0.00701 0.00464 -2.59231 D47 0.55416 0.00019 -0.00027 0.00486 0.00459 0.55875 D48 0.52845 -0.00007 -0.00195 0.00605 0.00410 0.53256 D49 -2.60362 0.00017 0.00016 0.00390 0.00405 -2.59957 D50 -0.01647 0.00001 0.00011 0.00006 0.00017 -0.01629 D51 3.12914 0.00002 -0.00000 0.00048 0.00047 3.12962 D52 3.12492 -0.00003 0.00012 -0.00067 -0.00056 3.12437 D53 -0.01265 -0.00001 0.00000 -0.00026 -0.00026 -0.01291 D54 0.01956 -0.00000 -0.00010 0.00015 0.00005 0.01961 D55 -3.12357 0.00000 -0.00006 0.00015 0.00009 -3.12348 D56 -3.12816 -0.00001 -0.00009 0.00008 -0.00001 -3.12817 D57 0.01189 -0.00000 -0.00004 0.00008 0.00003 0.01192 D58 0.00284 0.00001 0.00002 0.00019 0.00021 0.00305 D59 -3.13720 0.00001 -0.00003 0.00019 0.00017 -3.13703 D60 3.14047 -0.00000 0.00013 -0.00022 -0.00009 3.14038 D61 0.00042 -0.00001 0.00008 -0.00022 -0.00013 0.00029 D62 -3.12870 -0.00025 -0.00085 -0.00882 -0.00968 -3.13838 D63 0.00881 0.00025 0.00079 0.00914 0.00993 0.01874 D64 0.01138 -0.00024 -0.00081 -0.00882 -0.00963 0.00175 D65 -3.13429 0.00025 0.00084 0.00914 0.00997 -3.12432 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.013241 0.001800 NO RMS Displacement 0.003004 0.001200 NO Predicted change in Energy=-1.635892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962485 -0.366123 -0.689858 2 6 0 2.854402 -1.340520 -0.025094 3 6 0 2.933159 0.127107 0.390614 4 1 0 2.259644 -0.038399 -1.676627 5 1 0 2.386876 -1.955135 0.734258 6 1 0 3.777183 0.699291 0.034080 7 6 0 2.426232 0.514055 1.714810 8 1 0 2.976986 1.334816 2.206535 9 8 0 1.476188 -0.001802 2.267439 10 6 0 4.008091 -1.969202 -0.758445 11 1 0 4.798222 -2.261472 -0.066662 12 1 0 3.679106 -2.861554 -1.293022 13 1 0 4.432369 -1.278608 -1.487655 14 6 0 0.489577 -0.373226 -0.482981 15 6 0 -0.301483 0.780727 -0.404118 16 6 0 -0.176328 -1.595687 -0.365409 17 6 0 -1.669645 0.739614 -0.199025 18 6 0 -1.545206 -1.673973 -0.187680 19 1 0 0.402343 -2.505295 -0.414891 20 6 0 -2.275571 -0.497309 -0.104874 21 1 0 -2.243075 1.647584 -0.121354 22 1 0 -2.044539 -2.626238 -0.109724 23 7 0 0.291573 2.121253 -0.514876 24 8 0 -0.241848 3.027885 0.105899 25 8 0 1.274859 2.256936 -1.226357 26 7 0 -3.729465 -0.560221 0.089567 27 8 0 -4.243089 -1.665409 0.173500 28 8 0 -4.345460 0.493201 0.139842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478809 0.000000 3 C 1.533917 1.527398 0.000000 4 H 1.081397 2.185593 2.180482 0.000000 5 H 2.175585 1.083027 2.179965 3.082601 0.000000 6 H 2.225381 2.239610 1.080226 2.402838 3.077203 7 C 2.602346 2.578768 1.469762 3.440175 2.657053 8 H 3.508774 3.486060 2.181296 4.180819 3.652342 9 O 3.019076 2.991212 2.379466 4.021294 2.644902 10 C 2.599821 1.504674 2.621130 2.761906 2.203791 11 H 3.467294 2.151353 3.064779 3.738773 2.559279 12 H 3.088329 2.145070 3.510436 3.183117 2.569303 13 H 2.751261 2.152417 2.784162 2.508897 3.094936 14 C 1.487382 2.595711 2.642838 2.161027 2.753878 15 C 2.553911 3.821381 3.394367 2.974830 4.001013 16 C 2.488296 3.060433 3.634350 3.174649 2.812203 17 C 3.828307 4.982389 4.680667 4.269417 4.958633 18 C 3.777109 4.415221 4.861488 4.401017 4.048492 19 H 2.661899 2.742487 3.739440 3.335734 2.358302 20 C 4.280249 5.199422 5.269371 4.821740 4.956592 21 H 4.697334 5.909509 5.419166 5.053305 5.928583 22 H 4.636908 5.065556 5.710405 5.260997 4.560715 23 N 3.001600 4.334957 3.431400 3.144371 4.750533 24 O 4.124512 5.356013 4.310017 4.340156 5.668819 25 O 2.764254 4.108488 3.146542 2.537934 4.777251 26 N 5.748345 6.630936 6.704745 6.265873 6.306428 27 O 6.398646 7.107698 7.399918 6.953824 6.659942 28 O 6.420047 7.431537 7.292133 6.870921 7.188325 6 7 8 9 10 6 H 0.000000 7 C 2.164310 0.000000 8 H 2.400784 1.103980 0.000000 9 O 3.282378 1.214122 2.010635 0.000000 10 C 2.793254 3.845235 4.557500 4.408761 0.000000 11 H 3.133494 4.062454 4.627916 4.646510 1.090089 12 H 3.801373 4.691641 5.509028 5.070298 1.091007 13 H 2.580122 4.182585 4.753437 4.946714 1.090266 14 C 3.496569 3.060749 4.042042 2.945533 3.873365 15 C 4.102946 3.464303 4.227397 3.302981 5.124459 16 C 4.588765 3.943558 5.014592 3.493304 4.219402 17 C 5.451963 4.526571 5.266134 4.065637 6.315640 18 C 5.831757 4.917241 5.935933 4.237050 5.590352 19 H 4.675521 4.212865 5.314801 3.823025 3.661536 20 C 6.171466 5.142087 6.024006 4.466440 6.486758 21 H 6.096469 5.143813 5.724153 4.718021 7.250110 22 H 6.706137 5.760048 6.802258 4.993404 6.122652 23 N 3.804314 3.480136 3.903332 3.694855 5.532057 24 O 4.645440 4.003321 4.200006 4.099135 6.616641 25 O 3.205711 3.607458 3.941102 4.165218 5.054675 26 N 7.611781 6.456631 7.283489 5.670431 7.910381 27 O 8.362775 7.183699 8.078618 6.313659 8.309198 28 O 8.125945 6.952465 7.654917 6.217980 8.755122 11 12 13 14 15 11 H 0.000000 12 H 1.765355 0.000000 13 H 1.766095 1.763805 0.000000 14 C 4.722628 4.125657 4.168297 0.000000 15 C 5.947759 5.468222 5.274871 1.401286 0.000000 16 C 5.027790 4.162602 4.753953 1.397020 2.380022 17 C 7.131433 6.540212 6.555025 2.445666 1.384060 18 C 6.371726 5.470427 6.130062 2.433000 2.760298 19 H 4.416386 3.411043 4.347033 2.134939 3.360570 20 C 7.290561 6.516098 6.893401 2.793636 2.370643 21 H 8.053793 7.535076 7.415587 3.417870 2.145036 22 H 6.852612 5.849418 6.757599 3.411323 3.838271 23 N 6.302306 6.075300 5.445323 2.502529 1.470032 24 O 7.308172 7.212236 6.552373 3.528359 2.305080 25 O 5.845938 5.655422 4.747443 2.843771 2.310871 26 N 8.697133 7.880014 8.343815 4.261818 3.713883 27 O 9.064120 8.145098 8.841528 4.949629 4.674771 28 O 9.551848 8.814825 9.101557 4.951382 4.090515 16 17 18 19 20 16 C 0.000000 17 C 2.776924 0.000000 18 C 1.382586 2.416819 0.000000 19 H 1.079211 3.856056 2.129711 0.000000 20 C 2.383513 1.380576 1.387382 3.361450 0.000000 21 H 3.853546 1.076692 3.394725 4.932627 2.145202 22 H 2.148865 3.387842 1.078062 2.468803 2.141433 23 N 3.749256 2.419724 4.229014 4.628955 3.689878 24 O 4.647994 2.714363 4.887986 5.594845 4.075224 25 O 4.205935 3.468109 4.948098 4.909034 4.631323 26 N 3.728804 2.452696 2.467447 4.594522 1.468187 27 O 4.102905 3.541966 2.721965 4.757273 2.305011 28 O 4.690458 2.708420 3.556028 5.642725 2.307691 21 22 23 24 25 21 H 0.000000 22 H 4.278446 0.000000 23 N 2.608384 5.306622 0.000000 24 O 2.441677 5.938459 1.221425 0.000000 25 O 3.737406 6.009215 1.221256 2.160941 0.000000 26 N 2.669877 2.673409 4.870771 5.003823 5.891629 27 O 3.881097 2.415994 5.947759 6.167780 6.913186 28 O 2.412642 3.884252 4.957952 4.823423 6.046921 26 27 28 26 N 0.000000 27 O 1.221595 0.000000 28 O 1.221342 2.161298 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959783 -0.364634 -0.698093 2 6 0 2.854268 -1.341396 -0.040288 3 6 0 2.935131 0.124848 0.379870 4 1 0 2.252848 -0.033757 -1.685035 5 1 0 2.389808 -1.958381 0.719023 6 1 0 3.777778 0.698003 0.021642 7 6 0 2.433896 0.507585 1.707453 8 1 0 2.986920 1.326612 2.199522 9 8 0 1.486073 -0.009859 2.262406 10 6 0 4.004698 -1.967940 -0.780556 11 1 0 4.797676 -2.262645 -0.093076 12 1 0 3.673244 -2.858469 -1.316648 13 1 0 4.426056 -1.275064 -1.509296 14 6 0 0.487760 -0.372081 -0.485017 15 6 0 -0.302683 0.781787 -0.399047 16 6 0 -0.177934 -1.594770 -0.368623 17 6 0 -1.669976 0.740312 -0.188309 18 6 0 -1.546067 -1.673327 -0.185367 19 1 0 0.400306 -2.504341 -0.423518 20 6 0 -2.275795 -0.496776 -0.095634 21 1 0 -2.242857 1.648152 -0.105251 22 1 0 -2.045294 -2.625729 -0.108409 23 7 0 0.290220 2.122534 -0.507934 24 8 0 -0.240357 3.027254 0.118045 25 8 0 1.270523 2.260318 -1.223117 26 7 0 -3.728869 -0.559995 0.104742 27 8 0 -4.242397 -1.665335 0.187238 28 8 0 -4.344395 0.493396 0.161058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7055931 0.2860822 0.2381190 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.4402521754 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.3804001610 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63643. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.64D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000118 -0.000213 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15554187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 2275 282. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2266 304. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020404441 A.U. after 14 cycles NFock= 14 Conv=0.73D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63643. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000135887 0.000138030 -0.000226803 2 6 0.000043426 -0.000190386 0.000120953 3 6 0.000057548 0.000284598 -0.000029227 4 1 -0.000007076 -0.000016718 -0.000106013 5 1 -0.000068663 -0.000068754 0.000033716 6 1 0.000056660 0.000042510 -0.000076515 7 6 0.000171067 -0.000212148 0.000345174 8 1 0.000007756 0.000097320 -0.000015360 9 8 -0.000141776 0.000038349 -0.000054773 10 6 0.000031345 0.000002503 -0.000013382 11 1 0.000043887 -0.000009992 0.000075963 12 1 -0.000055839 -0.000056809 -0.000025089 13 1 0.000023391 0.000061367 -0.000053531 14 6 -0.000050790 -0.000101914 0.000120676 15 6 -0.000110581 -0.000079830 -0.000102886 16 6 -0.000001326 0.000059569 -0.000100212 17 6 0.000056907 0.000016320 0.000057134 18 6 0.000064712 -0.000017599 0.000086849 19 1 0.000049186 -0.000049266 -0.000007402 20 6 0.000230095 0.000038747 0.000593630 21 1 -0.000035454 0.000052746 0.000029373 22 1 -0.000054612 -0.000041739 0.000021967 23 7 0.000081303 -0.000167835 0.000210744 24 8 -0.000148007 0.000171537 0.000030119 25 8 0.000157894 0.000023308 -0.000217138 26 7 -0.000119486 -0.000043840 -0.002477598 27 8 -0.000057036 -0.000168525 0.000894611 28 8 -0.000088644 0.000198452 0.000885022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477598 RMS 0.000328107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897596 RMS 0.000165101 Search for a local minimum. Step number 6 out of a maximum of 152 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= -4.22D-07 DEPred=-1.64D-05 R= 2.58D-02 Trust test= 2.58D-02 RLast= 2.72D-02 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00412 0.00655 0.00726 0.00787 0.00925 Eigenvalues --- 0.01562 0.01711 0.01802 0.01822 0.02088 Eigenvalues --- 0.02107 0.02183 0.02216 0.02245 0.02269 Eigenvalues --- 0.02287 0.02412 0.02787 0.04093 0.04386 Eigenvalues --- 0.04675 0.05704 0.05783 0.06771 0.09368 Eigenvalues --- 0.10370 0.10990 0.11139 0.13099 0.15863 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16041 0.17375 0.17412 0.21879 0.22398 Eigenvalues --- 0.22889 0.24600 0.24924 0.25000 0.25000 Eigenvalues --- 0.25002 0.25029 0.25107 0.25598 0.26141 Eigenvalues --- 0.29240 0.31545 0.32953 0.33293 0.33966 Eigenvalues --- 0.34422 0.34506 0.34541 0.34894 0.35331 Eigenvalues --- 0.35354 0.35569 0.35699 0.35824 0.35983 Eigenvalues --- 0.36157 0.37507 0.42773 0.44700 0.46918 Eigenvalues --- 0.47757 0.48041 0.50385 0.90682 0.93662 Eigenvalues --- 0.93730 0.93826 0.97545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.06979928D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65282 0.30867 0.03851 Iteration 1 RMS(Cart)= 0.00179495 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79454 0.00015 -0.00005 0.00033 0.00027 2.79482 R2 2.89868 0.00024 -0.00014 0.00045 0.00031 2.89900 R3 2.04354 0.00009 -0.00007 0.00024 0.00017 2.04371 R4 2.81075 0.00003 -0.00009 0.00029 0.00021 2.81095 R5 2.88636 0.00015 -0.00013 0.00039 0.00026 2.88663 R6 2.04662 0.00009 -0.00012 0.00033 0.00021 2.04683 R7 2.84342 0.00004 -0.00011 0.00036 0.00025 2.84367 R8 2.04133 0.00009 -0.00011 0.00031 0.00020 2.04153 R9 2.77745 0.00021 -0.00008 0.00040 0.00032 2.77777 R10 2.08622 0.00007 -0.00011 0.00031 0.00021 2.08643 R11 2.29436 0.00007 -0.00007 0.00015 0.00008 2.29444 R12 2.05997 0.00008 -0.00009 0.00028 0.00019 2.06016 R13 2.06171 0.00008 -0.00009 0.00028 0.00019 2.06189 R14 2.06030 0.00009 -0.00010 0.00028 0.00019 2.06049 R15 2.64805 -0.00003 -0.00031 0.00063 0.00032 2.64837 R16 2.63998 -0.00003 -0.00010 0.00029 0.00019 2.64018 R17 2.61549 -0.00003 -0.00009 0.00026 0.00017 2.61566 R18 2.77796 0.00006 -0.00017 0.00045 0.00028 2.77824 R19 2.61271 0.00004 -0.00008 0.00029 0.00021 2.61292 R20 2.03941 0.00007 -0.00010 0.00027 0.00017 2.03959 R21 2.60891 0.00003 -0.00009 0.00028 0.00019 2.60910 R22 2.03465 0.00007 -0.00008 0.00024 0.00016 2.03481 R23 2.62177 0.00008 -0.00011 0.00032 0.00021 2.62198 R24 2.03724 0.00006 -0.00008 0.00023 0.00016 2.03740 R25 2.77447 0.00017 -0.00012 0.00043 0.00031 2.77478 R26 2.30816 0.00021 -0.00004 0.00019 0.00014 2.30830 R27 2.30784 0.00025 -0.00005 0.00022 0.00017 2.30801 R28 2.30848 0.00024 -0.00007 0.00023 0.00016 2.30864 R29 2.30800 0.00025 -0.00007 0.00023 0.00016 2.30816 A1 2.03101 0.00007 0.00016 -0.00017 -0.00000 2.03101 A2 2.13128 -0.00007 0.00015 -0.00035 -0.00020 2.13108 A3 1.95133 0.00002 -0.00015 0.00034 0.00019 1.95151 A4 2.12965 0.00003 -0.00017 0.00017 -0.00000 2.12965 A5 1.98284 -0.00002 -0.00003 0.00008 0.00005 1.98288 A6 2.01390 0.00004 0.00006 -0.00018 -0.00011 2.01379 A7 2.11608 -0.00006 -0.00002 0.00004 0.00002 2.11609 A8 1.95705 0.00003 -0.00016 0.00023 0.00007 1.95712 A9 2.08815 -0.00004 0.00004 -0.00002 0.00002 2.08817 A10 2.02150 0.00001 0.00004 -0.00004 0.00001 2.02151 A11 2.01781 -0.00003 0.00010 -0.00016 -0.00006 2.01775 A12 2.09557 0.00004 -0.00023 0.00024 0.00001 2.09559 A13 2.04814 0.00004 0.00003 0.00003 0.00006 2.04820 A14 2.07190 -0.00008 0.00005 -0.00030 -0.00024 2.07166 A15 2.01241 0.00003 0.00002 0.00012 0.00014 2.01256 A16 2.00972 -0.00000 0.00000 -0.00002 -0.00001 2.00971 A17 2.17501 -0.00004 0.00005 -0.00026 -0.00021 2.17480 A18 2.09846 0.00004 -0.00008 0.00029 0.00021 2.09867 A19 1.93744 -0.00003 0.00000 -0.00004 -0.00003 1.93740 A20 1.92767 -0.00004 0.00003 -0.00007 -0.00004 1.92763 A21 1.93874 -0.00000 -0.00002 0.00004 0.00002 1.93876 A22 1.88622 0.00003 -0.00001 0.00004 0.00003 1.88625 A23 1.88832 0.00002 -0.00001 0.00003 0.00002 1.88834 A24 1.88358 0.00002 0.00000 0.00000 0.00001 1.88359 A25 2.16872 -0.00009 -0.00036 0.00049 0.00014 2.16885 A26 2.08049 0.00005 0.00034 -0.00051 -0.00017 2.08032 A27 2.03396 0.00004 0.00001 0.00002 0.00003 2.03399 A28 2.14351 0.00004 0.00011 -0.00018 -0.00007 2.14344 A29 2.11643 -0.00008 -0.00047 0.00077 0.00030 2.11673 A30 2.02311 0.00004 0.00036 -0.00059 -0.00023 2.02288 A31 2.13211 -0.00004 -0.00004 0.00002 -0.00002 2.13210 A32 2.06927 0.00000 0.00003 -0.00004 -0.00002 2.06926 A33 2.08180 0.00003 0.00001 0.00002 0.00003 2.08183 A34 2.06074 -0.00005 -0.00012 0.00016 0.00005 2.06078 A35 2.10843 0.00003 0.00007 -0.00008 -0.00001 2.10842 A36 2.11400 0.00002 0.00005 -0.00008 -0.00003 2.11396 A37 2.07244 -0.00001 -0.00002 0.00003 0.00001 2.07244 A38 2.11519 0.00004 0.00001 0.00009 0.00010 2.11528 A39 2.09556 -0.00003 0.00001 -0.00011 -0.00010 2.09545 A40 2.12322 0.00002 0.00005 -0.00005 -0.00000 2.12322 A41 2.07378 -0.00001 -0.00003 0.00003 -0.00000 2.07378 A42 2.08618 -0.00001 -0.00003 0.00003 0.00000 2.08618 A43 2.05150 0.00001 0.00013 -0.00027 -0.00014 2.05136 A44 2.06012 -0.00003 -0.00028 0.00045 0.00017 2.06029 A45 2.17153 0.00002 0.00014 -0.00018 -0.00004 2.17148 A46 2.05356 0.00006 0.00001 0.00004 0.00002 2.05358 A47 2.05776 0.00008 -0.00002 0.00007 0.00003 2.05779 A48 2.17176 -0.00012 0.00005 0.00003 0.00006 2.17181 D1 -2.72429 0.00002 -0.00049 0.00085 0.00037 -2.72392 D2 -0.13401 0.00000 -0.00032 0.00051 0.00019 -0.13381 D3 -0.15832 -0.00002 0.00004 0.00004 0.00008 -0.15824 D4 2.43196 -0.00003 0.00022 -0.00030 -0.00009 2.43187 D5 -0.02603 -0.00000 -0.00027 0.00046 0.00020 -0.02583 D6 2.51530 0.00007 -0.00045 0.00085 0.00040 2.51571 D7 -2.45843 -0.00004 0.00023 -0.00038 -0.00015 -2.45858 D8 0.08290 0.00003 0.00005 0.00001 0.00006 0.08296 D9 2.49453 0.00000 -0.00065 0.00078 0.00013 2.49466 D10 -0.65511 -0.00002 -0.00071 0.00076 0.00005 -0.65506 D11 1.21261 0.00005 -0.00063 0.00087 0.00024 1.21285 D12 -1.93703 0.00002 -0.00069 0.00085 0.00016 -1.93687 D13 -1.20834 -0.00001 -0.00008 -0.00008 -0.00016 -1.20850 D14 1.92520 -0.00003 -0.00014 -0.00010 -0.00024 1.92496 D15 2.57959 0.00003 -0.00026 0.00053 0.00027 2.57986 D16 0.02617 0.00005 -0.00044 0.00073 0.00029 0.02646 D17 0.12607 0.00003 -0.00017 0.00030 0.00013 0.12619 D18 -2.42735 0.00005 -0.00035 0.00050 0.00015 -2.42721 D19 2.67595 0.00001 -0.00007 0.00015 0.00008 2.67603 D20 -1.51536 0.00000 -0.00006 0.00013 0.00007 -1.51529 D21 0.57407 0.00000 -0.00005 0.00012 0.00007 0.57414 D22 1.41017 0.00001 -0.00006 0.00010 0.00004 1.41021 D23 -2.78113 0.00000 -0.00004 0.00008 0.00003 -2.78110 D24 -0.69171 0.00000 -0.00004 0.00007 0.00003 -0.69168 D25 -1.01920 -0.00000 0.00011 -0.00024 -0.00013 -1.01933 D26 1.07268 -0.00001 0.00012 -0.00026 -0.00014 1.07254 D27 -3.12108 -0.00001 0.00013 -0.00027 -0.00014 -3.12122 D28 -2.56228 0.00001 -0.00095 0.00206 0.00111 -2.56117 D29 0.57981 -0.00011 0.00211 -0.00439 -0.00227 0.57753 D30 2.54588 0.00005 -0.00093 0.00213 0.00120 2.54708 D31 -0.59522 -0.00008 0.00214 -0.00431 -0.00218 -0.59740 D32 -0.01919 0.00006 -0.00111 0.00235 0.00125 -0.01794 D33 3.12290 -0.00006 0.00196 -0.00409 -0.00213 3.12077 D34 -3.13141 -0.00001 -0.00041 0.00060 0.00019 -3.13122 D35 -0.00772 -0.00001 -0.00016 0.00018 0.00002 -0.00770 D36 0.01804 0.00001 -0.00035 0.00063 0.00027 0.01831 D37 -3.14146 0.00002 -0.00010 0.00020 0.00010 -3.14136 D38 -3.12810 0.00001 0.00031 -0.00049 -0.00018 -3.12828 D39 0.01442 0.00002 0.00006 -0.00001 0.00005 0.01447 D40 0.00606 -0.00001 0.00025 -0.00050 -0.00025 0.00580 D41 -3.13461 -0.00001 -0.00000 -0.00002 -0.00002 -3.13463 D42 -0.03067 -0.00002 0.00025 -0.00045 -0.00020 -0.03087 D43 3.11709 -0.00000 0.00023 -0.00051 -0.00028 3.11681 D44 3.12794 -0.00003 0.00002 -0.00006 -0.00004 3.12790 D45 -0.00748 -0.00001 -0.00001 -0.00012 -0.00012 -0.00761 D46 -2.59231 -0.00010 -0.00188 0.00215 0.00027 -2.59204 D47 0.55875 0.00008 -0.00163 0.00275 0.00113 0.55988 D48 0.53256 -0.00009 -0.00165 0.00176 0.00011 0.53267 D49 -2.59957 0.00008 -0.00139 0.00236 0.00097 -2.59860 D50 -0.01629 0.00003 -0.00005 0.00021 0.00016 -0.01613 D51 3.12962 0.00000 -0.00016 0.00032 0.00015 3.12977 D52 3.12437 0.00002 0.00021 -0.00027 -0.00007 3.12430 D53 -0.01291 -0.00001 0.00009 -0.00016 -0.00007 -0.01299 D54 0.01961 0.00004 -0.00003 0.00013 0.00010 0.01971 D55 -3.12348 0.00004 -0.00004 0.00012 0.00008 -3.12340 D56 -3.12817 0.00002 -0.00001 0.00019 0.00018 -3.12799 D57 0.01192 0.00002 -0.00002 0.00018 0.00016 0.01209 D58 0.00305 -0.00004 -0.00007 -0.00001 -0.00008 0.00297 D59 -3.13703 -0.00004 -0.00006 -0.00000 -0.00006 -3.13710 D60 3.14038 -0.00001 0.00004 -0.00012 -0.00007 3.14031 D61 0.00029 -0.00001 0.00006 -0.00011 -0.00005 0.00024 D62 -3.13838 0.00090 0.00326 0.00495 0.00821 -3.13016 D63 0.01874 -0.00089 -0.00336 -0.00470 -0.00806 0.01068 D64 0.00175 0.00090 0.00325 0.00494 0.00819 0.00995 D65 -3.12432 -0.00089 -0.00337 -0.00471 -0.00808 -3.13240 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.011984 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-1.534354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962993 -0.365924 -0.690036 2 6 0 2.854390 -1.340779 -0.024923 3 6 0 2.933344 0.126877 0.391155 4 1 0 2.260672 -0.038231 -1.676755 5 1 0 2.386116 -1.955515 0.734027 6 1 0 3.777719 0.699036 0.035086 7 6 0 2.425839 0.513379 1.715448 8 1 0 2.975826 1.334733 2.207289 9 8 0 1.474088 -0.001296 2.266336 10 6 0 4.008383 -1.969723 -0.757841 11 1 0 4.798089 -2.262416 -0.065596 12 1 0 3.679338 -2.861931 -1.292824 13 1 0 4.433330 -1.279058 -1.486744 14 6 0 0.489886 -0.372954 -0.483791 15 6 0 -0.301383 0.781075 -0.405107 16 6 0 -0.176010 -1.595590 -0.366770 17 6 0 -1.669683 0.739750 -0.200378 18 6 0 -1.545043 -1.674014 -0.189436 19 1 0 0.402832 -2.505204 -0.416159 20 6 0 -2.275590 -0.497327 -0.106668 21 1 0 -2.243265 1.647712 -0.122566 22 1 0 -2.044455 -2.626352 -0.111750 23 7 0 0.291293 2.121968 -0.515413 24 8 0 -0.242686 3.028196 0.105619 25 8 0 1.274180 2.258577 -1.227423 26 7 0 -3.729709 -0.560395 0.087284 27 8 0 -4.242170 -1.665542 0.179644 28 8 0 -4.344738 0.493245 0.146184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478954 0.000000 3 C 1.534082 1.527537 0.000000 4 H 1.081486 2.185791 2.180826 0.000000 5 H 2.175727 1.083138 2.180225 3.082789 0.000000 6 H 2.225572 2.239861 1.080332 2.403205 3.077616 7 C 2.602642 2.578846 1.469930 3.440726 2.657104 8 H 3.508924 3.486528 2.181527 4.181181 3.652943 9 O 3.018628 2.991541 2.379530 4.020952 2.645513 10 C 2.600075 1.504805 2.621380 2.762165 2.204001 11 H 3.467619 2.151519 3.065064 3.739160 2.559531 12 H 3.088567 2.145231 3.510736 3.183284 2.569463 13 H 2.751568 2.152622 2.784442 2.509223 3.095239 14 C 1.487491 2.595790 2.643076 2.161224 2.753774 15 C 2.554249 3.821741 3.394918 2.975311 4.001150 16 C 2.488356 3.060248 3.634479 3.174721 2.811724 17 C 3.828657 4.982633 4.681174 4.269970 4.958536 18 C 3.777303 4.415102 4.861713 4.401292 4.047967 19 H 2.661884 2.742096 3.739398 3.335660 2.357647 20 C 4.280557 5.199499 5.269768 4.822201 4.956267 21 H 4.697803 5.909882 5.419791 5.054044 5.928589 22 H 4.637196 5.065464 5.710663 5.261344 4.560188 23 N 3.002446 4.335973 3.432592 3.145414 4.751343 24 O 4.125304 5.356945 4.311189 4.341271 5.669469 25 O 2.766090 4.110770 3.149090 2.539762 4.779358 26 N 5.748817 6.631135 6.705293 6.266511 6.306183 27 O 6.399172 7.106932 7.399021 6.955668 6.657747 28 O 6.420662 7.431041 7.291414 6.872919 7.186542 6 7 8 9 10 6 H 0.000000 7 C 2.164639 0.000000 8 H 2.401167 1.104091 0.000000 9 O 3.282629 1.214166 2.010890 0.000000 10 C 2.793602 3.845439 4.558245 4.409422 0.000000 11 H 3.133926 4.062601 4.628836 4.647532 1.090188 12 H 3.801777 4.691873 5.509783 5.070896 1.091105 13 H 2.580436 4.182928 4.754167 4.947262 1.090366 14 C 3.496890 3.061070 4.042029 2.944483 3.873576 15 C 4.103604 3.464989 4.227440 3.301668 5.124977 16 C 4.588984 3.943729 5.014643 3.492542 4.219248 17 C 5.452641 4.527133 5.266082 4.064127 6.316047 18 C 5.832115 4.917435 5.935916 4.236031 5.590265 19 H 4.675535 4.212854 5.314874 3.822685 3.661076 20 C 6.172027 5.142476 6.023970 4.465118 6.486932 21 H 6.097301 5.144466 5.724080 4.716439 7.250690 22 H 6.706524 5.760216 6.802305 4.992630 6.122535 23 N 3.805647 3.481463 3.903788 3.693966 5.533305 24 O 4.646894 4.004607 4.200435 4.098028 6.617881 25 O 3.208396 3.610058 3.942884 4.165734 5.057163 26 N 7.612513 6.457141 7.283551 5.669247 7.910657 27 O 8.362460 7.181137 8.075423 6.308693 8.309213 28 O 8.125823 6.950086 7.651595 6.212757 8.755461 11 12 13 14 15 11 H 0.000000 12 H 1.765534 0.000000 13 H 1.766269 1.763971 0.000000 14 C 4.722877 4.125790 4.168656 0.000000 15 C 5.948338 5.468608 5.275566 1.401457 0.000000 16 C 5.027627 4.162320 4.754004 1.397123 2.380279 17 C 7.131848 6.540457 6.555692 2.445849 1.384149 18 C 6.371568 5.470172 6.130248 2.433175 2.760555 19 H 4.415894 3.410468 4.346780 2.135098 3.360903 20 C 7.290690 6.516095 6.893861 2.793841 2.370838 21 H 8.054379 7.535490 7.416461 3.418141 2.145180 22 H 6.852371 5.849124 6.757774 3.411613 3.838609 23 N 6.303679 6.076386 5.446736 2.503013 1.470179 24 O 7.309536 7.213287 6.553868 3.528723 2.305177 25 O 5.848689 5.657620 4.749983 2.844830 2.311192 26 N 8.697332 7.880085 8.344414 4.262187 3.714217 27 O 9.063260 8.145539 8.842540 4.950079 4.675219 28 O 9.551429 8.815540 9.102856 4.951844 4.090903 16 17 18 19 20 16 C 0.000000 17 C 2.777150 0.000000 18 C 1.382696 2.417005 0.000000 19 H 1.079303 3.856373 2.129906 0.000000 20 C 2.383709 1.380676 1.387494 3.361740 0.000000 21 H 3.853854 1.076775 3.394974 4.933025 2.145342 22 H 2.149091 3.388061 1.078145 2.469121 2.141541 23 N 3.749761 2.419752 4.229405 4.629580 3.690077 24 O 4.648333 2.714211 4.888146 5.595307 4.075178 25 O 4.206944 3.468139 4.948808 4.910295 4.631626 26 N 3.729151 2.452923 2.467688 4.594957 1.468351 27 O 4.103305 3.542250 2.722275 4.757737 2.305241 28 O 4.690911 2.708650 3.556394 5.643257 2.307930 21 22 23 24 25 21 H 0.000000 22 H 4.278700 0.000000 23 N 2.608300 5.307091 0.000000 24 O 2.441335 5.938648 1.221500 0.000000 25 O 3.737149 6.010041 1.221346 2.161064 0.000000 26 N 2.670073 2.673551 4.871013 5.003763 5.891855 27 O 3.881316 2.416199 5.948162 6.167052 6.914381 28 O 2.412719 3.884548 4.958148 4.822287 6.047762 26 27 28 26 N 0.000000 27 O 1.221679 0.000000 28 O 1.221428 2.161481 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960715 -0.364063 -0.697720 2 6 0 2.854509 -1.341428 -0.039545 3 6 0 2.935213 0.124693 0.381576 4 1 0 2.254694 -0.032808 -1.684360 5 1 0 2.389039 -1.958877 0.718929 6 1 0 3.778301 0.698056 0.024399 7 6 0 2.432772 0.506420 1.709181 8 1 0 2.984716 1.325918 2.201924 9 8 0 1.483053 -0.010159 2.261792 10 6 0 4.005642 -1.967820 -0.779115 11 1 0 4.797930 -2.263116 -0.090937 12 1 0 3.674468 -2.858037 -1.316096 13 1 0 4.427908 -1.274548 -1.507101 14 6 0 0.488399 -0.371689 -0.485924 15 6 0 -0.302429 0.782129 -0.400040 16 6 0 -0.177195 -1.594674 -0.370838 17 6 0 -1.669949 0.740203 -0.190281 18 6 0 -1.545556 -1.673598 -0.188606 19 1 0 0.401348 -2.504162 -0.425732 20 6 0 -2.275644 -0.497144 -0.098785 21 1 0 -2.243124 1.647935 -0.106990 22 1 0 -2.044783 -2.626161 -0.112499 23 7 0 0.289985 2.123353 -0.507703 24 8 0 -0.241531 3.027368 0.118644 25 8 0 1.270184 2.262451 -1.222929 26 7 0 -3.729025 -0.560765 0.100443 27 8 0 -4.241264 -1.666188 0.190716 28 8 0 -4.343701 0.492717 0.165510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7052454 0.2861130 0.2381244 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.3439334592 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.2840883766 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29659 LenP2D= 63641. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.65D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000139 0.000093 -0.000082 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15554187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1253 351. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2237 534. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020418727 A.U. after 13 cycles NFock= 13 Conv=0.73D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29659 LenP2D= 63641. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000125337 0.000148870 -0.000165025 2 6 0.000052810 -0.000147360 0.000082893 3 6 0.000091678 0.000191528 0.000009530 4 1 -0.000014913 -0.000010312 -0.000044285 5 1 -0.000024077 -0.000017850 -0.000011779 6 1 0.000011649 -0.000007480 -0.000038582 7 6 -0.000094454 0.000037669 0.000107664 8 1 0.000045277 -0.000048449 0.000024525 9 8 0.000032814 -0.000002113 -0.000004914 10 6 0.000017314 0.000000503 -0.000012196 11 1 -0.000003737 0.000007155 0.000033113 12 1 -0.000032681 -0.000006204 0.000006368 13 1 -0.000004884 0.000021390 -0.000006773 14 6 -0.000102754 -0.000066997 0.000092613 15 6 -0.000083988 -0.000150028 -0.000028041 16 6 -0.000038592 0.000101263 -0.000044173 17 6 0.000050131 -0.000017815 -0.000017582 18 6 0.000053892 0.000029785 0.000006258 19 1 0.000009826 0.000006633 -0.000000935 20 6 0.000160462 0.000014258 -0.000071607 21 1 -0.000006604 0.000001373 0.000004253 22 1 -0.000021318 0.000003411 0.000004059 23 7 0.000047911 -0.000111615 0.000138251 24 8 -0.000062129 0.000081430 -0.000003974 25 8 0.000088056 -0.000064861 -0.000102311 26 7 0.000199238 0.000016222 0.000116537 27 8 -0.000114631 -0.000056067 -0.000034531 28 8 -0.000130957 0.000045660 -0.000039356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199238 RMS 0.000072620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253349 RMS 0.000060106 Search for a local minimum. Step number 7 out of a maximum of 152 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= -1.43D-05 DEPred=-1.53D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.2613D-01 5.1008D-02 Trust test= 9.31D-01 RLast= 1.70D-02 DXMaxT set to 7.50D-02 ITU= 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00654 0.00711 0.00727 0.00796 0.00923 Eigenvalues --- 0.01577 0.01732 0.01795 0.01825 0.02090 Eigenvalues --- 0.02099 0.02183 0.02217 0.02245 0.02269 Eigenvalues --- 0.02286 0.02356 0.02799 0.04214 0.04396 Eigenvalues --- 0.05275 0.05709 0.05783 0.09236 0.10180 Eigenvalues --- 0.10385 0.11195 0.11664 0.13120 0.15839 Eigenvalues --- 0.15987 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16027 0.17276 0.17398 0.21953 0.22386 Eigenvalues --- 0.22993 0.24587 0.24904 0.24992 0.25000 Eigenvalues --- 0.25001 0.25032 0.25118 0.25532 0.25839 Eigenvalues --- 0.29714 0.31585 0.32912 0.33389 0.34150 Eigenvalues --- 0.34371 0.34454 0.34511 0.34792 0.35249 Eigenvalues --- 0.35331 0.35485 0.35627 0.35802 0.35962 Eigenvalues --- 0.36129 0.38022 0.42823 0.44952 0.46878 Eigenvalues --- 0.48038 0.48613 0.56415 0.91749 0.93531 Eigenvalues --- 0.93687 0.93746 0.97084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.19197519D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90210 0.05320 0.04194 0.00276 Iteration 1 RMS(Cart)= 0.00146695 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79482 0.00008 -0.00003 0.00028 0.00024 2.79506 R2 2.89900 0.00015 -0.00005 0.00079 0.00074 2.89973 R3 2.04371 0.00003 -0.00003 0.00014 0.00011 2.04382 R4 2.81095 -0.00004 -0.00003 -0.00001 -0.00004 2.81091 R5 2.88663 0.00008 -0.00004 0.00035 0.00031 2.88694 R6 2.04683 0.00001 -0.00004 0.00013 0.00009 2.04692 R7 2.84367 -0.00004 -0.00004 -0.00001 -0.00005 2.84362 R8 2.04153 0.00002 -0.00003 0.00012 0.00009 2.04162 R9 2.77777 0.00012 -0.00004 0.00049 0.00044 2.77821 R10 2.08643 -0.00000 -0.00003 0.00008 0.00005 2.08647 R11 2.29444 -0.00003 -0.00002 -0.00000 -0.00002 2.29442 R12 2.06016 0.00002 -0.00003 0.00012 0.00009 2.06025 R13 2.06189 0.00001 -0.00003 0.00011 0.00008 2.06197 R14 2.06049 0.00002 -0.00003 0.00013 0.00010 2.06059 R15 2.64837 -0.00025 -0.00007 -0.00025 -0.00032 2.64805 R16 2.64018 -0.00013 -0.00003 -0.00021 -0.00024 2.63994 R17 2.61566 -0.00013 -0.00003 -0.00018 -0.00021 2.61545 R18 2.77824 -0.00006 -0.00005 0.00002 -0.00002 2.77821 R19 2.61292 -0.00006 -0.00003 -0.00006 -0.00009 2.61283 R20 2.03959 -0.00000 -0.00003 0.00008 0.00005 2.03964 R21 2.60910 -0.00007 -0.00003 -0.00007 -0.00010 2.60900 R22 2.03481 0.00001 -0.00003 0.00007 0.00005 2.03486 R23 2.62198 -0.00003 -0.00003 0.00002 -0.00001 2.62197 R24 2.03740 0.00001 -0.00003 0.00008 0.00006 2.03746 R25 2.77478 0.00005 -0.00005 0.00031 0.00026 2.77505 R26 2.30830 0.00009 -0.00002 0.00015 0.00013 2.30843 R27 2.30801 0.00012 -0.00002 0.00019 0.00017 2.30818 R28 2.30864 0.00010 -0.00002 0.00016 0.00014 2.30877 R29 2.30816 0.00010 -0.00002 0.00017 0.00015 2.30831 A1 2.03101 0.00005 0.00002 -0.00008 -0.00005 2.03095 A2 2.13108 -0.00004 0.00004 -0.00053 -0.00049 2.13059 A3 1.95151 0.00001 -0.00004 0.00046 0.00042 1.95193 A4 2.12965 0.00003 -0.00002 0.00043 0.00041 2.13005 A5 1.98288 -0.00002 -0.00001 -0.00004 -0.00005 1.98283 A6 2.01379 0.00003 0.00002 -0.00034 -0.00032 2.01347 A7 2.11609 -0.00005 -0.00000 -0.00002 -0.00002 2.11607 A8 1.95712 0.00003 -0.00003 0.00031 0.00028 1.95741 A9 2.08817 -0.00004 0.00000 -0.00006 -0.00005 2.08812 A10 2.02151 0.00001 0.00000 0.00004 0.00004 2.02155 A11 2.01775 -0.00003 0.00002 -0.00014 -0.00012 2.01763 A12 2.09559 0.00004 -0.00003 0.00069 0.00066 2.09625 A13 2.04820 0.00002 -0.00000 -0.00002 -0.00002 2.04818 A14 2.07166 -0.00005 0.00003 -0.00092 -0.00088 2.07078 A15 2.01256 0.00002 -0.00001 0.00028 0.00027 2.01282 A16 2.00971 -0.00001 0.00000 -0.00002 -0.00002 2.00969 A17 2.17480 0.00000 0.00003 -0.00008 -0.00006 2.17475 A18 2.09867 0.00001 -0.00003 0.00011 0.00008 2.09875 A19 1.93740 -0.00003 0.00000 -0.00019 -0.00018 1.93722 A20 1.92763 -0.00004 0.00001 -0.00025 -0.00024 1.92739 A21 1.93876 -0.00001 -0.00000 -0.00005 -0.00005 1.93871 A22 1.88625 0.00003 -0.00000 0.00019 0.00018 1.88644 A23 1.88834 0.00002 -0.00000 0.00016 0.00016 1.88849 A24 1.88359 0.00002 -0.00000 0.00015 0.00015 1.88374 A25 2.16885 -0.00021 -0.00006 -0.00038 -0.00044 2.16841 A26 2.08032 0.00017 0.00006 0.00024 0.00030 2.08062 A27 2.03399 0.00004 -0.00000 0.00013 0.00013 2.03411 A28 2.14344 0.00008 0.00002 0.00018 0.00020 2.14364 A29 2.11673 -0.00025 -0.00009 -0.00043 -0.00052 2.11621 A30 2.02288 0.00017 0.00007 0.00026 0.00033 2.02321 A31 2.13210 -0.00005 -0.00000 -0.00016 -0.00017 2.13193 A32 2.06926 0.00001 0.00000 -0.00002 -0.00001 2.06924 A33 2.08183 0.00004 -0.00000 0.00018 0.00018 2.08201 A34 2.06078 -0.00008 -0.00002 -0.00028 -0.00030 2.06048 A35 2.10842 0.00005 0.00001 0.00018 0.00019 2.10861 A36 2.11396 0.00004 0.00001 0.00011 0.00011 2.11408 A37 2.07244 -0.00002 -0.00000 -0.00003 -0.00003 2.07241 A38 2.11528 0.00003 -0.00001 0.00020 0.00019 2.11547 A39 2.09545 -0.00001 0.00001 -0.00017 -0.00016 2.09530 A40 2.12322 0.00002 0.00001 0.00017 0.00017 2.12339 A41 2.07378 -0.00001 -0.00000 -0.00008 -0.00008 2.07370 A42 2.08618 -0.00001 -0.00000 -0.00009 -0.00010 2.08609 A43 2.05136 0.00008 0.00003 0.00019 0.00021 2.05158 A44 2.06029 -0.00013 -0.00005 -0.00021 -0.00026 2.06003 A45 2.17148 0.00006 0.00002 0.00002 0.00004 2.17153 A46 2.05358 0.00005 -0.00000 0.00021 0.00021 2.05379 A47 2.05779 0.00007 -0.00001 0.00030 0.00029 2.05808 A48 2.17181 -0.00012 0.00000 -0.00051 -0.00050 2.17131 D1 -2.72392 0.00001 -0.00010 0.00115 0.00105 -2.72287 D2 -0.13381 -0.00000 -0.00006 0.00053 0.00047 -0.13334 D3 -0.15824 -0.00001 -0.00000 -0.00008 -0.00009 -0.15833 D4 2.43187 -0.00003 0.00004 -0.00070 -0.00066 2.43121 D5 -0.02583 -0.00001 -0.00006 0.00033 0.00028 -0.02556 D6 2.51571 0.00004 -0.00010 0.00184 0.00174 2.51745 D7 -2.45858 -0.00003 0.00004 -0.00082 -0.00078 -2.45936 D8 0.08296 0.00003 -0.00000 0.00069 0.00069 0.08365 D9 2.49466 0.00001 -0.00010 0.00118 0.00108 2.49574 D10 -0.65506 -0.00002 -0.00009 -0.00038 -0.00047 -0.65553 D11 1.21285 0.00003 -0.00011 0.00133 0.00122 1.21407 D12 -1.93687 -0.00000 -0.00010 -0.00023 -0.00033 -1.93720 D13 -1.20850 -0.00000 0.00001 -0.00003 -0.00002 -1.20852 D14 1.92496 -0.00003 0.00001 -0.00158 -0.00157 1.92339 D15 2.57986 0.00002 -0.00006 0.00069 0.00063 2.58049 D16 0.02646 0.00004 -0.00009 0.00173 0.00165 0.02811 D17 0.12619 0.00002 -0.00003 0.00028 0.00024 0.12643 D18 -2.42721 0.00004 -0.00006 0.00132 0.00126 -2.42594 D19 2.67603 0.00000 -0.00002 0.00030 0.00029 2.67631 D20 -1.51529 0.00000 -0.00002 0.00025 0.00024 -1.51505 D21 0.57414 0.00000 -0.00001 0.00026 0.00024 0.57438 D22 1.41021 0.00000 -0.00001 0.00010 0.00009 1.41030 D23 -2.78110 0.00000 -0.00001 0.00006 0.00005 -2.78105 D24 -0.69168 0.00000 -0.00001 0.00006 0.00005 -0.69163 D25 -1.01933 -0.00000 0.00003 -0.00042 -0.00040 -1.01973 D26 1.07254 -0.00001 0.00003 -0.00047 -0.00044 1.07210 D27 -3.12122 -0.00001 0.00003 -0.00047 -0.00044 -3.12166 D28 -2.56117 -0.00007 -0.00027 -0.00199 -0.00226 -2.56343 D29 0.57753 -0.00001 0.00052 -0.00142 -0.00090 0.57664 D30 2.54708 -0.00004 -0.00028 -0.00173 -0.00201 2.54507 D31 -0.59740 0.00001 0.00052 -0.00117 -0.00065 -0.59805 D32 -0.01794 -0.00002 -0.00031 -0.00062 -0.00093 -0.01887 D33 3.12077 0.00003 0.00049 -0.00006 0.00043 3.12120 D34 -3.13122 -0.00002 -0.00007 -0.00089 -0.00096 -3.13218 D35 -0.00770 -0.00001 -0.00002 -0.00036 -0.00038 -0.00808 D36 0.01831 0.00000 -0.00007 0.00063 0.00055 0.01886 D37 -3.14136 0.00002 -0.00003 0.00116 0.00113 -3.14022 D38 -3.12828 0.00002 0.00006 0.00064 0.00070 -3.12758 D39 0.01447 0.00002 0.00000 0.00094 0.00094 0.01541 D40 0.00580 -0.00001 0.00006 -0.00080 -0.00074 0.00507 D41 -3.13463 -0.00001 0.00000 -0.00050 -0.00050 -3.13513 D42 -0.03087 0.00000 0.00005 -0.00025 -0.00019 -0.03106 D43 3.11681 0.00000 0.00006 -0.00013 -0.00007 3.11674 D44 3.12790 -0.00001 0.00001 -0.00074 -0.00074 3.12716 D45 -0.00761 -0.00001 0.00001 -0.00063 -0.00062 -0.00823 D46 -2.59204 -0.00006 -0.00025 -0.00172 -0.00198 -2.59401 D47 0.55988 0.00001 -0.00032 -0.00112 -0.00143 0.55845 D48 0.53267 -0.00005 -0.00021 -0.00123 -0.00144 0.53123 D49 -2.59860 0.00002 -0.00027 -0.00062 -0.00089 -2.59949 D50 -0.01613 0.00001 -0.00002 0.00060 0.00057 -0.01555 D51 3.12977 0.00000 -0.00004 0.00027 0.00024 3.13001 D52 3.12430 0.00001 0.00003 0.00030 0.00033 3.12464 D53 -0.01299 0.00000 0.00002 -0.00002 -0.00000 -0.01299 D54 0.01971 -0.00000 -0.00001 0.00001 -0.00000 0.01971 D55 -3.12340 -0.00000 -0.00001 0.00017 0.00015 -3.12324 D56 -3.12799 0.00000 -0.00002 -0.00010 -0.00012 -3.12811 D57 0.01209 0.00000 -0.00002 0.00005 0.00003 0.01212 D58 0.00297 -0.00001 -0.00000 -0.00019 -0.00019 0.00278 D59 -3.13710 -0.00001 -0.00000 -0.00034 -0.00034 -3.13744 D60 3.14031 0.00000 0.00001 0.00013 0.00015 3.14045 D61 0.00024 0.00000 0.00001 -0.00002 -0.00001 0.00023 D62 -3.13016 -0.00005 -0.00038 0.00004 -0.00034 -3.13050 D63 0.01068 0.00005 0.00035 0.00026 0.00061 0.01129 D64 0.00995 -0.00005 -0.00038 0.00019 -0.00019 0.00976 D65 -3.13240 0.00006 0.00035 0.00041 0.00077 -3.13163 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007736 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-1.096076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962507 -0.365040 -0.689556 2 6 0 2.854196 -1.340015 -0.024722 3 6 0 2.933827 0.127792 0.391304 4 1 0 2.259502 -0.037938 -1.676742 5 1 0 2.385799 -1.954786 0.734193 6 1 0 3.778114 0.699745 0.034555 7 6 0 2.428207 0.513066 1.716935 8 1 0 2.979920 1.332903 2.209427 9 8 0 1.477134 -0.002031 2.268581 10 6 0 4.007629 -1.969259 -0.758207 11 1 0 4.797501 -2.262175 -0.066167 12 1 0 3.677814 -2.861360 -1.292977 13 1 0 4.432399 -1.278627 -1.487324 14 6 0 0.489517 -0.372868 -0.482663 15 6 0 -0.301877 0.780916 -0.404644 16 6 0 -0.176096 -1.595571 -0.366211 17 6 0 -1.670145 0.739707 -0.200425 18 6 0 -1.545111 -1.674101 -0.189149 19 1 0 0.402993 -2.505061 -0.415611 20 6 0 -2.275765 -0.497458 -0.106805 21 1 0 -2.243900 1.647627 -0.123044 22 1 0 -2.044667 -2.626412 -0.111635 23 7 0 0.291203 2.121532 -0.515962 24 8 0 -0.243534 3.029002 0.102733 25 8 0 1.275040 2.256719 -1.227084 26 7 0 -3.730108 -0.560747 0.086444 27 8 0 -4.242732 -1.665931 0.178422 28 8 0 -4.345783 0.492668 0.144227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479084 0.000000 3 C 1.534472 1.527702 0.000000 4 H 1.081544 2.185917 2.181512 0.000000 5 H 2.175668 1.083186 2.180605 3.082672 0.000000 6 H 2.225878 2.240036 1.080380 2.403933 3.078080 7 C 2.603679 2.578516 1.470165 3.442253 2.656666 8 H 3.510305 3.485932 2.181740 4.183361 3.652150 9 O 3.019592 2.990942 2.379701 4.022308 2.644479 10 C 2.600145 1.504778 2.621459 2.762183 2.204042 11 H 3.467697 2.151402 3.065045 3.739334 2.559564 12 H 3.088367 2.145066 3.510747 3.182860 2.569163 13 H 2.751625 2.152603 2.784416 2.509317 3.095303 14 C 1.487470 2.595532 2.643696 2.161215 2.753015 15 C 2.553787 3.821450 3.395568 2.974797 4.000577 16 C 2.488449 3.060162 3.635303 3.174248 2.811268 17 C 3.828299 4.982547 4.682002 4.269235 4.958275 18 C 3.777225 4.415037 4.862574 4.400573 4.047641 19 H 2.662108 2.741992 3.740073 3.335232 2.357195 20 C 4.280196 5.199340 5.270569 4.821256 4.955932 21 H 4.697406 5.909844 5.420637 5.053290 5.928436 22 H 4.637374 5.065691 5.711741 5.260764 4.560213 23 N 3.001072 4.335038 3.432432 3.144029 4.750431 24 O 4.124786 5.357283 4.312298 4.340258 5.670122 25 O 2.763180 4.108028 3.146916 2.537086 4.776732 26 N 5.748595 6.631190 6.706345 6.265588 6.306128 27 O 6.399273 7.107311 7.400389 6.954929 6.658058 28 O 6.420700 7.431485 7.292935 6.872210 7.186953 6 7 8 9 10 6 H 0.000000 7 C 2.165064 0.000000 8 H 2.401681 1.104115 0.000000 9 O 3.282967 1.214157 2.010949 0.000000 10 C 2.793695 3.844845 4.557116 4.408495 0.000000 11 H 3.134050 4.061400 4.626718 4.645872 1.090237 12 H 3.801825 4.691251 5.508696 5.069857 1.091147 13 H 2.580342 4.182610 4.753499 4.946727 1.090419 14 C 3.497554 3.062944 4.044640 2.946566 3.873177 15 C 4.104365 3.467881 4.231814 3.305150 5.124482 16 C 4.589648 3.945660 5.017002 3.494949 4.218632 17 C 5.453471 4.530356 5.270899 4.068358 6.315595 18 C 5.832831 4.919767 5.938951 4.239130 5.589621 19 H 4.675989 4.214063 5.316140 3.824110 3.660308 20 C 6.172741 5.145341 6.028049 4.469022 6.486259 21 H 6.098194 5.147945 5.729552 4.720947 7.250304 22 H 6.707420 5.762516 6.805144 4.995587 6.122107 23 N 3.805666 3.484218 3.908820 3.697246 5.532185 24 O 4.647982 4.009212 4.207798 4.103506 6.617871 25 O 3.206443 3.610729 3.945840 4.166829 5.054282 26 N 7.613471 6.460373 7.288172 5.673558 7.910115 27 O 8.363677 7.184460 8.079894 6.313018 8.308895 28 O 8.127276 6.954190 7.657478 6.218036 8.755282 11 12 13 14 15 11 H 0.000000 12 H 1.765725 0.000000 13 H 1.766452 1.764146 0.000000 14 C 4.722465 4.124856 4.168460 0.000000 15 C 5.947993 5.467472 5.275157 1.401288 0.000000 16 C 5.027032 4.160978 4.753480 1.396998 2.380123 17 C 7.131603 6.539267 6.555214 2.445735 1.384038 18 C 6.371003 5.468726 6.129623 2.432913 2.760285 19 H 4.415066 3.408984 4.346127 2.135001 3.360745 20 C 7.290196 6.514609 6.893150 2.793488 2.370481 21 H 8.054261 7.534348 7.416009 3.418083 2.145213 22 H 6.852007 5.847868 6.757324 3.411482 3.838366 23 N 6.302850 6.074710 5.445561 2.502493 1.470166 24 O 7.310069 7.212582 6.553495 3.528849 2.305369 25 O 5.846012 5.654413 4.747137 2.843578 2.311075 26 N 8.697026 7.878638 8.343778 4.261974 3.714027 27 O 9.063175 8.144269 8.842093 4.950073 4.675186 28 O 9.551600 8.814373 9.102523 4.951997 4.091152 16 17 18 19 20 16 C 0.000000 17 C 2.777263 0.000000 18 C 1.382650 2.417070 0.000000 19 H 1.079331 3.856517 2.129997 0.000000 20 C 2.383643 1.380622 1.387488 3.361781 0.000000 21 H 3.853995 1.076801 3.395077 4.933199 2.145383 22 H 2.149187 3.388053 1.078175 2.469447 2.141465 23 N 3.749353 2.419895 4.229147 4.629031 3.689965 24 O 4.648777 2.714406 4.888606 5.595760 4.075511 25 O 4.205595 3.468353 4.947919 4.908513 4.631277 26 N 3.729177 2.452941 2.467736 4.595100 1.468491 27 O 4.103548 3.542431 2.722560 4.758127 2.305568 28 O 4.691224 2.709032 3.556655 5.643640 2.308320 21 22 23 24 25 21 H 0.000000 22 H 4.278695 0.000000 23 N 2.608777 5.306858 0.000000 24 O 2.441442 5.939170 1.221568 0.000000 25 O 3.738026 6.009130 1.221436 2.161226 0.000000 26 N 2.670134 2.673372 4.871186 5.004275 5.891942 27 O 3.881479 2.416225 5.948412 6.167796 6.914364 28 O 2.413146 3.884490 4.958900 4.823190 6.048638 26 27 28 26 N 0.000000 27 O 1.221751 0.000000 28 O 1.221506 2.161328 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959858 -0.363174 -0.698020 2 6 0 2.854026 -1.341044 -0.040811 3 6 0 2.935816 0.125066 0.380743 4 1 0 2.252831 -0.032208 -1.685120 5 1 0 2.388617 -1.958717 0.717586 6 1 0 3.778776 0.698210 0.022767 7 6 0 2.435837 0.505174 1.710000 8 1 0 2.989835 1.322885 2.203461 9 8 0 1.486922 -0.011865 2.263542 10 6 0 4.004210 -1.967665 -0.781607 11 1 0 4.796874 -2.263563 -0.094042 12 1 0 3.671910 -2.857531 -1.318560 13 1 0 4.426138 -1.274240 -1.509722 14 6 0 0.487740 -0.371426 -0.485022 15 6 0 -0.302987 0.782253 -0.399092 16 6 0 -0.177736 -1.594403 -0.370685 17 6 0 -1.670404 0.740602 -0.189338 18 6 0 -1.546025 -1.673265 -0.188233 19 1 0 0.400877 -2.503846 -0.426133 20 6 0 -2.275987 -0.496761 -0.098141 21 1 0 -2.243568 1.648362 -0.105938 22 1 0 -2.045530 -2.625742 -0.112445 23 7 0 0.290014 2.123141 -0.507521 24 8 0 -0.241877 3.028276 0.117019 25 8 0 1.270918 2.260901 -1.222192 26 7 0 -3.729531 -0.560424 0.100914 27 8 0 -4.242088 -1.665827 0.190610 28 8 0 -4.344654 0.492920 0.165474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7052154 0.2859961 0.2380762 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.2461898260 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.1863537032 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63636. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.64D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000107 -0.000137 0.000068 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15526875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2243 338. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2263 2217. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020419620 A.U. after 13 cycles NFock= 13 Conv=0.61D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63636. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000056528 0.000004135 0.000017042 2 6 0.000023840 -0.000072379 0.000012221 3 6 -0.000085623 0.000078960 -0.000024224 4 1 -0.000006471 0.000010710 0.000028738 5 1 0.000027464 0.000019190 -0.000000451 6 1 -0.000019721 -0.000024183 -0.000015994 7 6 -0.000030580 -0.000026923 0.000000413 8 1 0.000012916 -0.000035499 0.000001296 9 8 0.000008723 0.000039224 -0.000036843 10 6 0.000012524 -0.000011065 -0.000004244 11 1 -0.000012487 0.000004988 -0.000008953 12 1 0.000005079 0.000009167 0.000010117 13 1 -0.000010293 -0.000012387 0.000015048 14 6 0.000001798 -0.000003336 -0.000024477 15 6 -0.000009812 -0.000005204 -0.000002827 16 6 -0.000000628 0.000006666 0.000031565 17 6 -0.000012110 0.000011030 -0.000001373 18 6 -0.000015389 0.000005052 -0.000007360 19 1 -0.000013487 0.000013668 0.000002791 20 6 0.000010342 -0.000009368 0.000003389 21 1 0.000003530 -0.000011561 -0.000002754 22 1 -0.000000397 0.000014130 -0.000000057 23 7 0.000029579 -0.000015054 0.000051287 24 8 -0.000001636 -0.000005228 -0.000028705 25 8 -0.000030116 0.000018245 -0.000008056 26 7 -0.000008179 -0.000002345 0.000000725 27 8 0.000028697 -0.000025055 -0.000001371 28 8 0.000035905 0.000024419 -0.000006942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085623 RMS 0.000023635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093394 RMS 0.000019255 Search for a local minimum. Step number 8 out of a maximum of 152 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= -8.93D-07 DEPred=-1.10D-06 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-03 DXNew= 1.2613D-01 2.1195D-02 Trust test= 8.15D-01 RLast= 7.06D-03 DXMaxT set to 7.50D-02 ITU= 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00585 0.00657 0.00727 0.00789 0.00906 Eigenvalues --- 0.01626 0.01749 0.01824 0.01868 0.02093 Eigenvalues --- 0.02108 0.02184 0.02221 0.02246 0.02269 Eigenvalues --- 0.02288 0.02489 0.02794 0.04215 0.04613 Eigenvalues --- 0.05281 0.05711 0.05785 0.09305 0.10293 Eigenvalues --- 0.10522 0.10889 0.11673 0.13211 0.15630 Eigenvalues --- 0.15984 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16039 0.17077 0.17477 0.21918 0.22381 Eigenvalues --- 0.22921 0.24578 0.24922 0.24963 0.25000 Eigenvalues --- 0.25001 0.25036 0.25098 0.25638 0.28576 Eigenvalues --- 0.30602 0.31698 0.32988 0.33378 0.34423 Eigenvalues --- 0.34497 0.34532 0.34781 0.34931 0.35309 Eigenvalues --- 0.35477 0.35616 0.35788 0.35962 0.36123 Eigenvalues --- 0.37015 0.38106 0.42885 0.45461 0.47108 Eigenvalues --- 0.48029 0.49058 0.56649 0.91644 0.93497 Eigenvalues --- 0.93684 0.93746 0.97740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.65200700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39996 -0.13947 -0.06424 -0.09616 -0.10008 Iteration 1 RMS(Cart)= 0.00075131 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79506 0.00003 0.00015 -0.00008 0.00007 2.79513 R2 2.89973 -0.00009 0.00038 -0.00066 -0.00028 2.89945 R3 2.04382 -0.00002 0.00013 -0.00014 -0.00001 2.04382 R4 2.81091 -0.00002 0.00008 -0.00016 -0.00008 2.81083 R5 2.88694 0.00002 0.00027 -0.00004 0.00023 2.88717 R6 2.04692 -0.00002 0.00017 -0.00017 -0.00000 2.04692 R7 2.84362 -0.00000 0.00012 -0.00012 0.00000 2.84362 R8 2.04162 -0.00002 0.00016 -0.00015 0.00000 2.04163 R9 2.77821 -0.00003 0.00024 -0.00033 -0.00010 2.77811 R10 2.08647 -0.00002 0.00014 -0.00016 -0.00002 2.08645 R11 2.29442 -0.00004 0.00007 -0.00006 0.00001 2.29444 R12 2.06025 -0.00002 0.00014 -0.00015 -0.00001 2.06024 R13 2.06197 -0.00001 0.00013 -0.00013 0.00000 2.06197 R14 2.06059 -0.00002 0.00014 -0.00015 -0.00001 2.06058 R15 2.64805 0.00000 0.00020 -0.00019 0.00001 2.64806 R16 2.63994 -0.00001 0.00003 -0.00008 -0.00005 2.63989 R17 2.61545 -0.00002 0.00002 -0.00010 -0.00008 2.61537 R18 2.77821 -0.00000 0.00017 -0.00018 -0.00001 2.77820 R19 2.61283 -0.00002 0.00007 -0.00012 -0.00004 2.61279 R20 2.03964 -0.00002 0.00013 -0.00014 -0.00001 2.03963 R21 2.60900 -0.00003 0.00008 -0.00011 -0.00003 2.60896 R22 2.03486 -0.00001 0.00011 -0.00011 0.00001 2.03487 R23 2.62197 -0.00004 0.00012 -0.00017 -0.00005 2.62193 R24 2.03746 -0.00001 0.00011 -0.00011 -0.00000 2.03745 R25 2.77505 -0.00006 0.00022 -0.00036 -0.00013 2.77491 R26 2.30843 -0.00002 0.00009 -0.00011 -0.00002 2.30841 R27 2.30818 -0.00002 0.00012 -0.00012 -0.00000 2.30818 R28 2.30877 0.00001 0.00013 -0.00008 0.00005 2.30882 R29 2.30831 0.00000 0.00013 -0.00009 0.00004 2.30835 A1 2.03095 0.00000 -0.00015 0.00024 0.00009 2.03104 A2 2.13059 -0.00001 -0.00029 0.00027 -0.00001 2.13058 A3 1.95193 0.00001 0.00023 -0.00035 -0.00012 1.95181 A4 2.13005 -0.00005 0.00030 -0.00040 -0.00010 2.12995 A5 1.98283 0.00002 0.00000 0.00001 0.00001 1.98285 A6 2.01347 -0.00000 -0.00015 0.00034 0.00019 2.01366 A7 2.11607 0.00003 0.00002 0.00002 0.00004 2.11611 A8 1.95741 -0.00002 0.00026 -0.00022 0.00004 1.95744 A9 2.08812 0.00005 -0.00005 0.00006 0.00001 2.08812 A10 2.02155 -0.00002 -0.00005 -0.00006 -0.00011 2.02144 A11 2.01763 -0.00001 -0.00013 0.00013 -0.00000 2.01762 A12 2.09625 -0.00003 0.00046 -0.00022 0.00025 2.09649 A13 2.04818 -0.00002 -0.00009 -0.00037 -0.00046 2.04772 A14 2.07078 -0.00002 -0.00031 0.00029 -0.00002 2.07076 A15 2.01282 0.00003 0.00007 0.00006 0.00012 2.01295 A16 2.00969 -0.00000 -0.00002 -0.00002 -0.00004 2.00965 A17 2.17475 -0.00000 -0.00009 0.00009 -0.00001 2.17474 A18 2.09875 0.00001 0.00013 -0.00007 0.00005 2.09880 A19 1.93722 0.00000 -0.00007 0.00004 -0.00003 1.93719 A20 1.92739 0.00000 -0.00010 0.00006 -0.00005 1.92735 A21 1.93871 -0.00000 0.00000 -0.00002 -0.00002 1.93870 A22 1.88644 -0.00000 0.00007 -0.00004 0.00003 1.88646 A23 1.88849 0.00000 0.00006 -0.00002 0.00004 1.88854 A24 1.88374 0.00000 0.00005 -0.00002 0.00003 1.88377 A25 2.16841 0.00001 0.00015 -0.00021 -0.00006 2.16835 A26 2.08062 -0.00000 -0.00019 0.00024 0.00005 2.08067 A27 2.03411 -0.00000 0.00004 -0.00002 0.00001 2.03413 A28 2.14364 -0.00001 -0.00004 0.00004 0.00000 2.14364 A29 2.11621 0.00003 0.00025 -0.00020 0.00005 2.11626 A30 2.02321 -0.00003 -0.00021 0.00016 -0.00005 2.02316 A31 2.13193 0.00000 -0.00003 0.00001 -0.00001 2.13192 A32 2.06924 0.00000 -0.00002 0.00005 0.00003 2.06927 A33 2.08201 -0.00001 0.00005 -0.00007 -0.00002 2.08199 A34 2.06048 -0.00001 0.00001 -0.00004 -0.00003 2.06045 A35 2.10861 0.00001 -0.00000 0.00003 0.00002 2.10863 A36 2.11408 0.00000 -0.00001 0.00001 0.00000 2.11408 A37 2.07241 -0.00001 0.00002 -0.00003 -0.00002 2.07240 A38 2.11547 0.00001 0.00005 -0.00004 0.00002 2.11549 A39 2.09530 -0.00000 -0.00007 0.00007 -0.00000 2.09530 A40 2.12339 0.00003 -0.00000 0.00004 0.00004 2.12343 A41 2.07370 -0.00001 0.00000 -0.00003 -0.00002 2.07368 A42 2.08609 -0.00001 -0.00000 -0.00002 -0.00002 2.08607 A43 2.05158 -0.00001 -0.00006 0.00005 -0.00001 2.05157 A44 2.06003 0.00002 0.00016 -0.00013 0.00003 2.06006 A45 2.17153 -0.00002 -0.00009 0.00007 -0.00002 2.17150 A46 2.05379 -0.00002 0.00008 -0.00011 -0.00004 2.05375 A47 2.05808 -0.00004 0.00013 -0.00018 -0.00005 2.05803 A48 2.17131 0.00006 -0.00020 0.00029 0.00009 2.17140 D1 -2.72287 -0.00001 0.00075 -0.00099 -0.00024 -2.72311 D2 -0.13334 -0.00000 0.00039 -0.00044 -0.00004 -0.13338 D3 -0.15833 0.00000 -0.00007 0.00001 -0.00006 -0.15838 D4 2.43121 0.00002 -0.00043 0.00057 0.00014 2.43135 D5 -0.02556 -0.00002 0.00023 -0.00096 -0.00073 -0.02629 D6 2.51745 -0.00001 0.00092 -0.00099 -0.00007 2.51738 D7 -2.45936 -0.00000 -0.00052 0.00006 -0.00046 -2.45981 D8 0.08365 0.00001 0.00018 0.00003 0.00021 0.08386 D9 2.49574 -0.00001 0.00090 -0.00129 -0.00038 2.49536 D10 -0.65553 -0.00000 0.00039 -0.00048 -0.00009 -0.65563 D11 1.21407 -0.00002 0.00090 -0.00141 -0.00051 1.21356 D12 -1.93720 -0.00000 0.00038 -0.00060 -0.00022 -1.93742 D13 -1.20852 -0.00000 0.00006 -0.00024 -0.00018 -1.20871 D14 1.92339 0.00001 -0.00046 0.00056 0.00011 1.92349 D15 2.58049 -0.00000 0.00042 -0.00083 -0.00041 2.58008 D16 0.02811 -0.00001 0.00097 -0.00081 0.00016 0.02828 D17 0.12643 -0.00001 0.00021 -0.00048 -0.00027 0.12616 D18 -2.42594 -0.00002 0.00076 -0.00046 0.00030 -2.42564 D19 2.67631 -0.00002 0.00014 -0.00041 -0.00027 2.67604 D20 -1.51505 -0.00002 0.00011 -0.00040 -0.00029 -1.51533 D21 0.57438 -0.00002 0.00011 -0.00040 -0.00029 0.57409 D22 1.41030 0.00001 0.00007 -0.00014 -0.00007 1.41023 D23 -2.78105 0.00001 0.00005 -0.00013 -0.00009 -2.78114 D24 -0.69163 0.00001 0.00004 -0.00013 -0.00009 -0.69172 D25 -1.01973 0.00000 -0.00025 0.00027 0.00002 -1.01971 D26 1.07210 0.00000 -0.00028 0.00028 0.00000 1.07210 D27 -3.12166 0.00000 -0.00028 0.00028 -0.00000 -3.12167 D28 -2.56343 -0.00002 -0.00157 -0.00185 -0.00342 -2.56685 D29 0.57664 -0.00002 -0.00112 -0.00208 -0.00320 0.57344 D30 2.54507 -0.00003 -0.00153 -0.00202 -0.00355 2.54152 D31 -0.59805 -0.00003 -0.00108 -0.00224 -0.00332 -0.60137 D32 -0.01887 -0.00002 -0.00094 -0.00185 -0.00280 -0.02167 D33 3.12120 -0.00002 -0.00049 -0.00208 -0.00257 3.11863 D34 -3.13218 0.00001 -0.00003 0.00011 0.00008 -3.13210 D35 -0.00808 0.00000 -0.00009 -0.00004 -0.00013 -0.00821 D36 0.01886 -0.00001 0.00048 -0.00068 -0.00020 0.01866 D37 -3.14022 -0.00001 0.00042 -0.00082 -0.00041 -3.14063 D38 -3.12758 -0.00000 0.00001 -0.00000 0.00001 -3.12757 D39 0.01541 -0.00001 0.00031 -0.00043 -0.00012 0.01529 D40 0.00507 0.00001 -0.00047 0.00074 0.00027 0.00534 D41 -3.13513 0.00000 -0.00017 0.00031 0.00014 -3.13499 D42 -0.03106 0.00000 -0.00028 0.00030 0.00001 -0.03105 D43 3.11674 0.00000 -0.00024 0.00021 -0.00003 3.11671 D44 3.12716 0.00001 -0.00023 0.00044 0.00021 3.12737 D45 -0.00823 0.00000 -0.00019 0.00035 0.00016 -0.00806 D46 -2.59401 -0.00002 0.00089 -0.00067 0.00021 -2.59380 D47 0.55845 0.00003 0.00070 -0.00007 0.00063 0.55908 D48 0.53123 -0.00002 0.00083 -0.00081 0.00002 0.53126 D49 -2.59949 0.00002 0.00065 -0.00021 0.00044 -2.59905 D50 -0.01555 -0.00001 0.00027 -0.00043 -0.00015 -0.01571 D51 3.13001 -0.00000 0.00023 -0.00033 -0.00010 3.12990 D52 3.12464 -0.00000 -0.00003 0.00000 -0.00002 3.12461 D53 -0.01299 0.00000 -0.00007 0.00010 0.00003 -0.01296 D54 0.01971 0.00000 0.00007 0.00005 0.00012 0.01983 D55 -3.12324 -0.00000 0.00012 -0.00006 0.00006 -3.12318 D56 -3.12811 0.00000 0.00002 0.00014 0.00016 -3.12795 D57 0.01212 0.00000 0.00008 0.00003 0.00010 0.01222 D58 0.00278 0.00000 -0.00006 0.00001 -0.00005 0.00273 D59 -3.13744 0.00000 -0.00011 0.00012 0.00001 -3.13743 D60 3.14045 -0.00000 -0.00002 -0.00009 -0.00010 3.14035 D61 0.00023 0.00000 -0.00007 0.00003 -0.00004 0.00019 D62 -3.13050 0.00000 0.00036 -0.00010 0.00025 -3.13025 D63 0.01129 0.00000 -0.00014 0.00036 0.00022 0.01151 D64 0.00976 0.00000 0.00041 -0.00021 0.00019 0.00995 D65 -3.13163 -0.00000 -0.00009 0.00025 0.00016 -3.13147 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004616 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-2.824352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962404 -0.365166 -0.689753 2 6 0 2.854154 -1.340012 -0.024735 3 6 0 2.933477 0.128033 0.390952 4 1 0 2.259404 -0.038026 -1.676921 5 1 0 2.385975 -1.954736 0.734350 6 1 0 3.777973 0.699601 0.034072 7 6 0 2.428079 0.513447 1.716571 8 1 0 2.981855 1.331180 2.210219 9 8 0 1.475262 0.000411 2.267142 10 6 0 4.007743 -1.969221 -0.758005 11 1 0 4.797650 -2.261726 -0.065837 12 1 0 3.678097 -2.861568 -1.292473 13 1 0 4.432338 -1.278718 -1.487338 14 6 0 0.489456 -0.373039 -0.482866 15 6 0 -0.301869 0.780781 -0.404609 16 6 0 -0.176157 -1.595703 -0.366321 17 6 0 -1.670085 0.739620 -0.200315 18 6 0 -1.545153 -1.674185 -0.189265 19 1 0 0.402878 -2.505217 -0.415759 20 6 0 -2.275725 -0.497526 -0.106844 21 1 0 -2.243801 1.647549 -0.122721 22 1 0 -2.044759 -2.626471 -0.111768 23 7 0 0.291249 2.121412 -0.515487 24 8 0 -0.243400 3.028660 0.103592 25 8 0 1.274759 2.256948 -1.226992 26 7 0 -3.730000 -0.560768 0.086402 27 8 0 -4.242608 -1.665977 0.178520 28 8 0 -4.345611 0.492714 0.144079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479119 0.000000 3 C 1.534325 1.527824 0.000000 4 H 1.081540 2.186004 2.181295 0.000000 5 H 2.175826 1.083184 2.180736 3.082860 0.000000 6 H 2.225745 2.239849 1.080382 2.403673 3.077913 7 C 2.603692 2.578565 1.470115 3.442145 2.656776 8 H 3.510942 3.485197 2.181659 4.184079 3.651097 9 O 3.018971 2.991785 2.379657 4.021441 2.646026 10 C 2.600205 1.504778 2.621569 2.762357 2.203965 11 H 3.467684 2.151377 3.065085 3.739402 2.559436 12 H 3.088511 2.145035 3.510854 3.183219 2.569034 13 H 2.751599 2.152587 2.784512 2.509363 3.095238 14 C 1.487427 2.595519 2.643458 2.161185 2.753210 15 C 2.553710 3.821328 3.395064 2.974784 4.000598 16 C 2.488428 3.060203 3.635183 3.174270 2.811566 17 C 3.828194 4.982412 4.681497 4.269189 4.958303 18 C 3.777165 4.415047 4.862383 4.400544 4.047906 19 H 2.662145 2.742145 3.740150 3.335304 2.357638 20 C 4.280075 5.199249 5.270191 4.821170 4.956059 21 H 4.697309 5.909676 5.420055 5.053272 5.928395 22 H 4.637340 5.065757 5.711642 5.260757 4.560543 23 N 3.001033 4.334833 3.431699 3.144159 4.750259 24 O 4.124684 5.356921 4.311469 4.340371 5.669719 25 O 2.763505 4.108288 3.146643 2.537492 4.777022 26 N 5.748404 6.631038 6.705903 6.265424 6.306199 27 O 6.399077 7.107151 7.399987 6.954786 6.658112 28 O 6.420459 7.431285 7.292398 6.871969 7.186981 6 7 8 9 10 6 H 0.000000 7 C 2.165102 0.000000 8 H 2.401730 1.104103 0.000000 9 O 3.282978 1.214164 2.010972 0.000000 10 C 2.793348 3.844802 4.555815 4.409583 0.000000 11 H 3.133558 4.061210 4.624556 4.647399 1.090233 12 H 3.801529 4.691228 5.507517 5.070924 1.091149 13 H 2.580044 4.182576 4.752620 4.947382 1.090414 14 C 3.497446 3.062946 4.045878 2.945135 3.873222 15 C 4.104161 3.467490 4.233570 3.302336 5.124467 16 C 4.589540 3.945757 5.017793 3.494266 4.218762 17 C 5.453244 4.529962 5.272681 4.065462 6.315581 18 C 5.832701 4.919809 5.939996 4.238056 5.589738 19 H 4.675946 4.214333 5.316468 3.824414 3.660530 20 C 6.172538 5.145162 6.029520 4.466952 6.486284 21 H 6.097946 5.147392 5.731508 4.717620 7.250271 22 H 6.707326 5.762655 6.805989 4.995025 6.122286 23 N 3.805365 3.483343 3.910665 3.693719 5.532127 24 O 4.647665 4.008092 4.209702 4.099395 6.617657 25 O 3.206507 3.610333 3.947865 4.164268 5.054666 26 N 7.613207 6.460134 7.289655 5.671447 7.910085 27 O 8.363405 7.184258 8.081066 6.311358 8.308871 28 O 8.126963 6.953851 7.659225 6.215491 8.755193 11 12 13 14 15 11 H 0.000000 12 H 1.765742 0.000000 13 H 1.766472 1.764162 0.000000 14 C 4.722456 4.125006 4.168398 0.000000 15 C 5.947832 5.467645 5.275088 1.401292 0.000000 16 C 5.027189 4.161184 4.753461 1.396971 2.380114 17 C 7.131462 6.539451 6.555126 2.445702 1.383996 18 C 6.371153 5.468939 6.129583 2.432861 2.760251 19 H 4.415400 3.409205 4.346163 2.134989 3.360740 20 C 7.290180 6.514784 6.893050 2.793406 2.370409 21 H 8.054049 7.534543 7.415933 3.418066 2.145192 22 H 6.852277 5.848112 6.757323 3.411438 3.838331 23 N 6.302518 6.074911 5.445549 2.502526 1.470162 24 O 7.309520 7.212623 6.553403 3.528820 2.305352 25 O 5.846149 5.655044 4.747527 2.843810 2.311091 26 N 8.696968 7.878762 8.343613 4.261821 3.713883 27 O 9.063162 8.144375 8.841932 4.949904 4.675049 28 O 9.551452 8.814465 9.102301 4.951814 4.090953 16 17 18 19 20 16 C 0.000000 17 C 2.777248 0.000000 18 C 1.382627 2.417060 0.000000 19 H 1.079324 3.856495 2.129962 0.000000 20 C 2.383591 1.380604 1.387463 3.361720 0.000000 21 H 3.853982 1.076805 3.395063 4.933178 2.145372 22 H 2.149175 3.388036 1.078174 2.469420 2.141442 23 N 3.749355 2.419817 4.229107 4.629050 3.689876 24 O 4.648663 2.714313 4.888464 5.595641 4.075367 25 O 4.205809 3.468206 4.947988 4.908817 4.631177 26 N 3.729055 2.452849 2.467640 4.594968 1.468421 27 O 4.103391 3.542356 2.722425 4.757944 2.305502 28 O 4.691092 2.708877 3.556562 5.643505 2.308239 21 22 23 24 25 21 H 0.000000 22 H 4.278666 0.000000 23 N 2.608695 5.306817 0.000000 24 O 2.441370 5.939005 1.221559 0.000000 25 O 3.737786 6.009218 1.221434 2.161204 0.000000 26 N 2.670054 2.673282 4.871017 5.004065 5.891701 27 O 3.881421 2.416063 5.948262 6.167568 6.914199 28 O 2.412972 3.884416 4.958645 4.822945 6.048217 26 27 28 26 N 0.000000 27 O 1.221777 0.000000 28 O 1.221527 2.161421 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959881 -0.363817 -0.697904 2 6 0 2.854000 -1.341370 -0.040079 3 6 0 2.935557 0.125135 0.380583 4 1 0 2.252946 -0.033212 -1.685093 5 1 0 2.388719 -1.958674 0.718694 6 1 0 3.778787 0.697698 0.022309 7 6 0 2.435741 0.505927 1.709649 8 1 0 2.991833 1.321678 2.203973 9 8 0 1.485006 -0.008768 2.262268 10 6 0 4.004345 -1.968321 -0.780347 11 1 0 4.796979 -2.263601 -0.092489 12 1 0 3.672188 -2.858616 -1.316680 13 1 0 4.426193 -1.275332 -1.508916 14 6 0 0.487791 -0.371930 -0.485002 15 6 0 -0.302791 0.781872 -0.399328 16 6 0 -0.177778 -1.594777 -0.370148 17 6 0 -1.670171 0.740445 -0.189571 18 6 0 -1.546065 -1.673426 -0.187760 19 1 0 0.400721 -2.504307 -0.425249 20 6 0 -2.275869 -0.496821 -0.098088 21 1 0 -2.243237 1.648286 -0.106341 22 1 0 -2.045691 -2.625814 -0.111656 23 7 0 0.290350 2.122691 -0.507793 24 8 0 -0.241428 3.027879 0.116751 25 8 0 1.270982 2.260459 -1.222833 26 7 0 -3.729361 -0.560260 0.100896 27 8 0 -4.241985 -1.665617 0.191120 28 8 0 -4.344351 0.493219 0.164906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7053562 0.2860426 0.2380989 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.3103996231 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.2505589559 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.64D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 0.000037 0.000017 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15526875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2043 1857. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2269 306. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020420108 A.U. after 13 cycles NFock= 13 Conv=0.43D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63637. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000061285 0.000002679 0.000029701 2 6 0.000014141 -0.000059072 0.000008298 3 6 -0.000037053 0.000071748 -0.000044965 4 1 -0.000005322 -0.000007197 0.000016894 5 1 0.000006699 0.000023495 -0.000009194 6 1 -0.000020322 -0.000011925 0.000002253 7 6 -0.000028857 -0.000038174 0.000006372 8 1 0.000005095 -0.000022293 0.000003370 9 8 0.000023824 0.000034569 -0.000023622 10 6 0.000005773 -0.000000699 0.000002278 11 1 -0.000008506 0.000001978 -0.000011425 12 1 0.000007170 0.000010249 0.000010188 13 1 -0.000006899 -0.000013955 0.000013120 14 6 -0.000006194 0.000020290 -0.000000001 15 6 0.000016275 -0.000001473 0.000004160 16 6 -0.000001862 -0.000008927 0.000001775 17 6 -0.000022655 0.000021406 -0.000000977 18 6 -0.000011337 -0.000009969 -0.000001226 19 1 -0.000007150 0.000010439 0.000001789 20 6 -0.000001300 -0.000009998 0.000003335 21 1 0.000005658 -0.000015379 -0.000003318 22 1 0.000000415 0.000014436 -0.000000277 23 7 -0.000006105 -0.000007907 -0.000005161 24 8 0.000006448 -0.000002954 -0.000005393 25 8 -0.000004458 0.000002276 0.000002334 26 7 -0.000018268 -0.000006005 0.000008193 27 8 0.000013782 0.000015315 -0.000002697 28 8 0.000019722 -0.000012953 -0.000005804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071748 RMS 0.000018626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052012 RMS 0.000010392 Search for a local minimum. Step number 9 out of a maximum of 152 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= -4.89D-07 DEPred=-2.82D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.99D-03 DXMaxT set to 7.50D-02 ITU= 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00266 0.00656 0.00727 0.00790 0.00896 Eigenvalues --- 0.01625 0.01752 0.01825 0.01860 0.02095 Eigenvalues --- 0.02119 0.02184 0.02219 0.02246 0.02274 Eigenvalues --- 0.02289 0.02532 0.02805 0.04252 0.04618 Eigenvalues --- 0.05281 0.05711 0.05786 0.09302 0.10303 Eigenvalues --- 0.10843 0.11305 0.11671 0.13404 0.15671 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16029 Eigenvalues --- 0.16095 0.17155 0.17584 0.22019 0.22405 Eigenvalues --- 0.22983 0.24601 0.24820 0.24987 0.25000 Eigenvalues --- 0.25004 0.25035 0.25190 0.25718 0.28292 Eigenvalues --- 0.30364 0.31692 0.32981 0.33730 0.34433 Eigenvalues --- 0.34505 0.34576 0.34682 0.34930 0.35397 Eigenvalues --- 0.35581 0.35677 0.35778 0.35949 0.36061 Eigenvalues --- 0.36394 0.38128 0.42877 0.45403 0.47153 Eigenvalues --- 0.48049 0.50114 0.56771 0.92082 0.93685 Eigenvalues --- 0.93739 0.94165 0.97948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.65434055D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38318 -1.07208 -0.24231 -0.01876 -0.02920 RFO-DIIS coefs: -0.02083 Iteration 1 RMS(Cart)= 0.00109926 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79513 0.00001 0.00018 -0.00013 0.00005 2.79518 R2 2.89945 -0.00005 -0.00013 -0.00031 -0.00044 2.89901 R3 2.04382 -0.00002 0.00005 -0.00009 -0.00004 2.04378 R4 2.81083 0.00002 -0.00010 0.00014 0.00004 2.81088 R5 2.88717 0.00002 0.00045 -0.00002 0.00043 2.88760 R6 2.04692 -0.00002 0.00006 -0.00012 -0.00006 2.04686 R7 2.84362 -0.00001 0.00002 -0.00003 -0.00001 2.84361 R8 2.04163 -0.00002 0.00006 -0.00011 -0.00005 2.04157 R9 2.77811 -0.00002 0.00003 -0.00015 -0.00013 2.77799 R10 2.08645 -0.00001 0.00001 -0.00006 -0.00004 2.08641 R11 2.29444 -0.00004 0.00003 -0.00006 -0.00003 2.29441 R12 2.06024 -0.00002 0.00004 -0.00008 -0.00004 2.06020 R13 2.06197 -0.00002 0.00006 -0.00009 -0.00003 2.06194 R14 2.06058 -0.00002 0.00004 -0.00010 -0.00005 2.06053 R15 2.64806 -0.00000 -0.00001 0.00001 -0.00000 2.64806 R16 2.63989 0.00001 -0.00011 0.00010 -0.00001 2.63989 R17 2.61537 0.00001 -0.00015 0.00014 -0.00001 2.61536 R18 2.77820 -0.00001 0.00003 -0.00006 -0.00003 2.77817 R19 2.61279 0.00000 -0.00006 0.00005 -0.00001 2.61278 R20 2.03963 -0.00001 0.00003 -0.00006 -0.00003 2.03960 R21 2.60896 0.00000 -0.00005 0.00006 0.00002 2.60898 R22 2.03487 -0.00002 0.00005 -0.00009 -0.00004 2.03483 R23 2.62193 -0.00002 -0.00004 0.00000 -0.00003 2.62189 R24 2.03745 -0.00001 0.00004 -0.00007 -0.00003 2.03742 R25 2.77491 -0.00001 -0.00007 -0.00003 -0.00010 2.77481 R26 2.30841 -0.00001 0.00003 -0.00004 -0.00001 2.30841 R27 2.30818 -0.00001 0.00006 -0.00005 0.00002 2.30819 R28 2.30882 -0.00002 0.00013 -0.00010 0.00003 2.30885 R29 2.30835 -0.00002 0.00012 -0.00010 0.00002 2.30837 A1 2.03104 0.00000 0.00007 -0.00014 -0.00006 2.03098 A2 2.13058 -0.00001 -0.00019 0.00022 0.00003 2.13060 A3 1.95181 0.00001 -0.00001 -0.00003 -0.00004 1.95177 A4 2.12995 -0.00002 0.00002 -0.00005 -0.00003 2.12992 A5 1.98285 0.00001 0.00001 -0.00005 -0.00004 1.98281 A6 2.01366 -0.00001 0.00016 -0.00011 0.00005 2.01371 A7 2.11611 0.00002 0.00005 0.00007 0.00013 2.11623 A8 1.95744 -0.00001 0.00017 -0.00012 0.00005 1.95749 A9 2.08812 0.00002 -0.00001 0.00001 -0.00000 2.08812 A10 2.02144 -0.00000 -0.00016 0.00011 -0.00004 2.02139 A11 2.01762 0.00001 -0.00006 0.00013 0.00007 2.01769 A12 2.09649 -0.00002 0.00059 -0.00001 0.00058 2.09707 A13 2.04772 0.00000 -0.00065 0.00015 -0.00050 2.04722 A14 2.07076 -0.00002 -0.00029 -0.00014 -0.00043 2.07033 A15 2.01295 0.00001 0.00025 -0.00008 0.00017 2.01311 A16 2.00965 -0.00000 -0.00006 0.00002 -0.00005 2.00960 A17 2.17474 0.00001 -0.00004 0.00010 0.00005 2.17479 A18 2.09880 -0.00000 0.00011 -0.00012 -0.00000 2.09879 A19 1.93719 0.00001 -0.00010 0.00013 0.00003 1.93722 A20 1.92735 0.00000 -0.00014 0.00007 -0.00007 1.92728 A21 1.93870 -0.00000 -0.00003 0.00003 -0.00000 1.93870 A22 1.88646 -0.00000 0.00010 -0.00010 -0.00001 1.88646 A23 1.88854 -0.00000 0.00011 -0.00008 0.00003 1.88857 A24 1.88377 -0.00000 0.00008 -0.00007 0.00001 1.88378 A25 2.16835 0.00001 -0.00015 0.00010 -0.00005 2.16830 A26 2.08067 -0.00000 0.00009 -0.00002 0.00007 2.08074 A27 2.03413 -0.00001 0.00006 -0.00008 -0.00002 2.03411 A28 2.14364 0.00000 0.00003 -0.00001 0.00003 2.14367 A29 2.11626 0.00000 0.00002 -0.00005 -0.00003 2.11622 A30 2.02316 -0.00000 -0.00005 0.00006 0.00001 2.02317 A31 2.13192 0.00001 -0.00006 0.00008 0.00001 2.13193 A32 2.06927 -0.00000 0.00003 -0.00003 0.00000 2.06927 A33 2.08199 -0.00000 0.00003 -0.00004 -0.00001 2.08198 A34 2.06045 -0.00000 -0.00010 0.00007 -0.00003 2.06042 A35 2.10863 0.00001 0.00007 -0.00002 0.00005 2.10869 A36 2.11408 -0.00000 0.00003 -0.00005 -0.00002 2.11406 A37 2.07240 -0.00000 -0.00002 0.00002 -0.00000 2.07239 A38 2.11549 0.00001 0.00008 -0.00002 0.00006 2.11555 A39 2.09530 -0.00001 -0.00005 -0.00000 -0.00006 2.09524 A40 2.12343 0.00001 0.00010 -0.00008 0.00002 2.12345 A41 2.07368 -0.00000 -0.00005 0.00005 0.00000 2.07368 A42 2.08607 -0.00000 -0.00005 0.00003 -0.00002 2.08605 A43 2.05157 0.00000 0.00002 -0.00000 0.00002 2.05158 A44 2.06006 0.00000 0.00002 -0.00001 0.00001 2.06006 A45 2.17150 -0.00001 -0.00005 0.00002 -0.00003 2.17148 A46 2.05375 -0.00000 0.00001 0.00002 0.00003 2.05378 A47 2.05803 -0.00001 0.00002 -0.00004 -0.00001 2.05802 A48 2.17140 0.00001 -0.00003 0.00002 -0.00002 2.17139 D1 -2.72311 -0.00001 0.00008 -0.00007 0.00002 -2.72309 D2 -0.13338 0.00000 0.00014 0.00012 0.00026 -0.13312 D3 -0.15838 -0.00001 -0.00011 -0.00003 -0.00014 -0.15852 D4 2.43135 0.00001 -0.00005 0.00015 0.00010 2.43145 D5 -0.02629 -0.00000 -0.00089 0.00024 -0.00065 -0.02694 D6 2.51738 0.00001 0.00052 0.00028 0.00080 2.51818 D7 -2.45981 0.00000 -0.00093 0.00045 -0.00048 -2.46029 D8 0.08386 0.00001 0.00048 0.00048 0.00097 0.08483 D9 2.49536 -0.00000 -0.00008 -0.00016 -0.00024 2.49512 D10 -0.65563 0.00000 -0.00014 -0.00026 -0.00040 -0.65603 D11 1.21356 -0.00001 -0.00022 -0.00035 -0.00057 1.21299 D12 -1.93742 -0.00001 -0.00028 -0.00045 -0.00073 -1.93816 D13 -1.20871 -0.00000 -0.00025 -0.00015 -0.00040 -1.20910 D14 1.92349 0.00000 -0.00031 -0.00025 -0.00056 1.92293 D15 2.58008 0.00000 -0.00033 0.00001 -0.00032 2.57977 D16 0.02828 0.00000 0.00082 0.00015 0.00097 0.02924 D17 0.12616 -0.00001 -0.00027 -0.00004 -0.00031 0.12585 D18 -2.42564 -0.00000 0.00087 0.00010 0.00097 -2.42467 D19 2.67604 -0.00001 -0.00028 -0.00008 -0.00035 2.67569 D20 -1.51533 -0.00001 -0.00031 -0.00007 -0.00038 -1.51572 D21 0.57409 -0.00001 -0.00032 -0.00009 -0.00042 0.57367 D22 1.41023 0.00001 -0.00006 0.00001 -0.00005 1.41018 D23 -2.78114 0.00001 -0.00010 0.00001 -0.00008 -2.78122 D24 -0.69172 0.00001 -0.00011 -0.00001 -0.00011 -0.69183 D25 -1.01971 0.00000 -0.00013 0.00004 -0.00008 -1.01980 D26 1.07210 0.00000 -0.00016 0.00005 -0.00011 1.07199 D27 -3.12167 0.00000 -0.00017 0.00003 -0.00014 -3.12181 D28 -2.56685 -0.00002 -0.00552 -0.00006 -0.00558 -2.57243 D29 0.57344 -0.00001 -0.00496 -0.00007 -0.00503 0.56841 D30 2.54152 -0.00002 -0.00562 -0.00002 -0.00564 2.53588 D31 -0.60137 -0.00001 -0.00506 -0.00003 -0.00509 -0.60646 D32 -0.02167 -0.00001 -0.00421 0.00004 -0.00417 -0.02583 D33 3.11863 -0.00001 -0.00365 0.00003 -0.00362 3.11501 D34 -3.13210 0.00000 -0.00010 0.00005 -0.00005 -3.13215 D35 -0.00821 0.00000 -0.00027 0.00016 -0.00011 -0.00832 D36 0.01866 0.00000 -0.00004 0.00015 0.00010 0.01877 D37 -3.14063 0.00000 -0.00021 0.00026 0.00004 -3.14059 D38 -3.12757 -0.00000 0.00016 -0.00011 0.00005 -3.12752 D39 0.01529 -0.00000 0.00011 -0.00004 0.00006 0.01535 D40 0.00534 -0.00000 0.00010 -0.00020 -0.00010 0.00524 D41 -3.13499 -0.00000 0.00005 -0.00013 -0.00009 -3.13508 D42 -0.03105 0.00000 -0.00009 0.00007 -0.00002 -0.03107 D43 3.11671 -0.00000 -0.00012 0.00004 -0.00008 3.11663 D44 3.12737 0.00000 0.00007 -0.00003 0.00003 3.12740 D45 -0.00806 -0.00000 0.00004 -0.00007 -0.00002 -0.00809 D46 -2.59380 0.00000 0.00008 0.00032 0.00040 -2.59340 D47 0.55908 -0.00000 0.00075 -0.00022 0.00053 0.55961 D48 0.53126 0.00000 -0.00008 0.00042 0.00034 0.53160 D49 -2.59905 -0.00000 0.00059 -0.00012 0.00047 -2.59858 D50 -0.01571 -0.00000 -0.00002 0.00004 0.00002 -0.01569 D51 3.12990 -0.00000 -0.00003 0.00005 0.00002 3.12992 D52 3.12461 -0.00000 0.00003 -0.00003 0.00000 3.12462 D53 -0.01296 -0.00000 0.00002 -0.00001 0.00000 -0.01296 D54 0.01983 -0.00000 0.00018 -0.00025 -0.00007 0.01976 D55 -3.12318 -0.00000 0.00014 -0.00014 0.00000 -3.12318 D56 -3.12795 -0.00000 0.00021 -0.00021 -0.00001 -3.12796 D57 0.01222 -0.00000 0.00017 -0.00011 0.00006 0.01229 D58 0.00273 0.00000 -0.00013 0.00020 0.00007 0.00280 D59 -3.13743 0.00000 -0.00009 0.00009 -0.00000 -3.13743 D60 3.14035 0.00000 -0.00011 0.00018 0.00007 3.14042 D61 0.00019 0.00000 -0.00007 0.00007 -0.00000 0.00019 D62 -3.13025 -0.00000 0.00038 -0.00007 0.00031 -3.12994 D63 0.01151 0.00000 0.00039 -0.00007 0.00032 0.01183 D64 0.00995 -0.00000 0.00034 0.00003 0.00038 0.01033 D65 -3.13147 0.00000 0.00035 0.00004 0.00039 -3.13108 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007310 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-2.326613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962249 -0.365183 -0.689822 2 6 0 2.854157 -1.339826 -0.024654 3 6 0 2.933114 0.128642 0.390453 4 1 0 2.259130 -0.038358 -1.677108 5 1 0 2.386178 -1.954369 0.734654 6 1 0 3.777774 0.699746 0.033303 7 6 0 2.428639 0.513683 1.716458 8 1 0 2.985724 1.328006 2.211968 9 8 0 1.473597 0.003445 2.265744 10 6 0 4.007895 -1.969047 -0.757666 11 1 0 4.797916 -2.261001 -0.065429 12 1 0 3.678430 -2.861736 -1.291638 13 1 0 4.432212 -1.278807 -1.487367 14 6 0 0.489286 -0.373148 -0.482876 15 6 0 -0.302041 0.780666 -0.404549 16 6 0 -0.176369 -1.595805 -0.366543 17 6 0 -1.670253 0.739524 -0.200270 18 6 0 -1.545362 -1.674287 -0.189508 19 1 0 0.402627 -2.505317 -0.416117 20 6 0 -2.275897 -0.497638 -0.106913 21 1 0 -2.243975 1.647415 -0.122545 22 1 0 -2.045036 -2.626529 -0.112154 23 7 0 0.291123 2.121270 -0.515265 24 8 0 -0.243262 3.028406 0.104200 25 8 0 1.274348 2.256962 -1.227149 26 7 0 -3.730122 -0.560897 0.086306 27 8 0 -4.242724 -1.666107 0.178654 28 8 0 -4.345772 0.492587 0.143725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479147 0.000000 3 C 1.534091 1.528053 0.000000 4 H 1.081520 2.185973 2.181044 0.000000 5 H 2.175859 1.083151 2.180951 3.082829 0.000000 6 H 2.225559 2.239705 1.080355 2.403452 3.077784 7 C 2.603865 2.578378 1.470048 3.442350 2.656506 8 H 3.512090 3.483836 2.181550 4.185666 3.649095 9 O 3.018284 2.992699 2.379617 4.020558 2.647654 10 C 2.600317 1.504771 2.621761 2.762447 2.203906 11 H 3.467708 2.151377 3.065243 3.739397 2.559421 12 H 3.088727 2.144967 3.511024 3.183467 2.568870 13 H 2.751636 2.152559 2.784676 2.509383 3.095160 14 C 1.487451 2.595583 2.643253 2.161162 2.753333 15 C 2.553696 3.821308 3.394612 2.974862 4.000590 16 C 2.488499 3.060474 3.635332 3.174094 2.812090 17 C 3.828200 4.982452 4.681145 4.269216 4.958405 18 C 3.777222 4.415293 4.862474 4.400383 4.048399 19 H 2.662237 2.742556 3.740542 3.335054 2.358451 20 C 4.280095 5.199376 5.270047 4.821091 4.956334 21 H 4.697305 5.909665 5.419602 5.053360 5.928403 22 H 4.637427 5.066099 5.711879 5.260566 4.561200 23 N 3.000931 4.334631 3.430890 3.144348 4.749988 24 O 4.124464 5.356498 4.310445 4.340515 5.669169 25 O 2.763616 4.108366 3.146090 2.537864 4.777044 26 N 5.748371 6.631122 6.705720 6.265286 6.306445 27 O 6.399089 7.107286 7.399907 6.954676 6.658421 28 O 6.420413 7.431357 7.292153 6.871831 7.187207 6 7 8 9 10 6 H 0.000000 7 C 2.165132 0.000000 8 H 2.401798 1.104081 0.000000 9 O 3.282965 1.214151 2.010940 0.000000 10 C 2.793035 3.844384 4.553473 4.410714 0.000000 11 H 3.133123 4.060477 4.620774 4.648998 1.090212 12 H 3.801249 4.690851 5.505365 5.072033 1.091131 13 H 2.579806 4.182323 4.751093 4.948072 1.090385 14 C 3.497383 3.063434 4.048247 2.943739 3.873372 15 C 4.104041 3.467934 4.237351 3.299610 5.124565 16 C 4.589626 3.946504 5.019583 3.494126 4.219046 17 C 5.453177 4.530537 5.276678 4.062860 6.315728 18 C 5.832791 4.920631 5.942356 4.237589 5.590023 19 H 4.676111 4.215087 5.317291 3.825341 3.660901 20 C 6.172546 5.145883 6.032814 4.465343 6.486491 21 H 6.097853 5.147873 5.736002 4.714541 7.250383 22 H 6.707487 5.763551 6.807969 4.995192 6.122658 23 N 3.805048 3.483374 3.915091 3.690181 5.532074 24 O 4.647194 4.007775 4.214309 4.095152 6.617378 25 O 3.206369 3.610572 3.952125 4.161530 5.054884 26 N 7.613181 6.460840 7.293078 5.669843 7.910252 27 O 8.363418 7.184943 8.083905 6.310283 8.309102 28 O 8.126937 6.954608 7.663314 6.213475 8.755336 11 12 13 14 15 11 H 0.000000 12 H 1.765707 0.000000 13 H 1.766452 1.764132 0.000000 14 C 4.722557 4.125264 4.168439 0.000000 15 C 5.947798 5.467922 5.275138 1.401292 0.000000 16 C 5.027590 4.161473 4.753499 1.396968 2.380094 17 C 7.131518 6.539769 6.555179 2.445714 1.383989 18 C 6.371563 5.469253 6.129620 2.432863 2.760232 19 H 4.416020 3.409466 4.346200 2.134974 3.360710 20 C 7.290405 6.515101 6.893084 2.793400 2.370391 21 H 8.054018 7.534859 7.415995 3.418074 2.145201 22 H 6.852868 5.848467 6.757390 3.411445 3.838294 23 N 6.302209 6.075110 5.445560 2.502486 1.470144 24 O 7.308905 7.212615 6.553262 3.528719 2.305346 25 O 5.846120 5.655514 4.747787 2.843895 2.311087 26 N 8.697173 7.879038 8.343593 4.261763 3.713821 27 O 9.063479 8.144689 8.841953 4.949877 4.675018 28 O 9.551598 8.814736 9.102269 4.951759 4.090886 16 17 18 19 20 16 C 0.000000 17 C 2.777247 0.000000 18 C 1.382622 2.417064 0.000000 19 H 1.079308 3.856477 2.129936 0.000000 20 C 2.383568 1.380612 1.387446 3.361678 0.000000 21 H 3.853960 1.076784 3.395033 4.933140 2.145348 22 H 2.149192 3.388000 1.078157 2.469442 2.141379 23 N 3.749308 2.419802 4.229072 4.628992 3.689854 24 O 4.648591 2.714404 4.888461 5.595534 4.075434 25 O 4.205833 3.468108 4.947947 4.908866 4.631089 26 N 3.728977 2.452811 2.467567 4.594868 1.468368 27 O 4.103343 3.542350 2.722383 4.757868 2.305488 28 O 4.691021 2.708821 3.556499 5.643416 2.308191 21 22 23 24 25 21 H 0.000000 22 H 4.278585 0.000000 23 N 2.608733 5.306764 0.000000 24 O 2.441598 5.938981 1.221556 0.000000 25 O 3.737685 6.009161 1.221442 2.161193 0.000000 26 N 2.670000 2.673151 4.870967 5.004160 5.891537 27 O 3.881385 2.415949 5.948236 6.167632 6.914103 28 O 2.412899 3.884295 4.958596 4.823124 6.047980 26 27 28 26 N 0.000000 27 O 1.221792 0.000000 28 O 1.221536 2.161434 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959855 -0.364469 -0.697738 2 6 0 2.854001 -1.341705 -0.039415 3 6 0 2.935368 0.125359 0.380166 4 1 0 2.252854 -0.034555 -1.685156 5 1 0 2.388831 -1.958508 0.719787 6 1 0 3.778839 0.697228 0.021433 7 6 0 2.436508 0.506297 1.709476 8 1 0 2.996011 1.318730 2.205363 9 8 0 1.483472 -0.005284 2.260992 10 6 0 4.004425 -1.969071 -0.779194 11 1 0 4.797128 -2.263663 -0.091154 12 1 0 3.672344 -2.859851 -1.314732 13 1 0 4.426090 -1.276648 -1.508364 14 6 0 0.487746 -0.372413 -0.484795 15 6 0 -0.302692 0.781512 -0.399458 16 6 0 -0.178022 -1.595129 -0.369739 17 6 0 -1.670078 0.740350 -0.189720 18 6 0 -1.546319 -1.673542 -0.187364 19 1 0 0.400323 -2.504748 -0.424656 20 6 0 -2.275937 -0.496824 -0.097933 21 1 0 -2.243034 1.648254 -0.106680 22 1 0 -2.046136 -2.625796 -0.111081 23 7 0 0.290667 2.122191 -0.508214 24 8 0 -0.240739 3.027548 0.116394 25 8 0 1.271038 2.259746 -1.223667 26 7 0 -3.729390 -0.560027 0.101025 27 8 0 -4.242148 -1.665289 0.191854 28 8 0 -4.344287 0.493556 0.164408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7055046 0.2860549 0.2381033 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.3463914149 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.2865492669 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63639. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.64D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000225 0.000012 0.000035 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15567852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2276 282. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2272 306. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020420417 A.U. after 13 cycles NFock= 13 Conv=0.50D-10 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63639. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000033490 -0.000005692 0.000054401 2 6 0.000007417 -0.000027628 -0.000008749 3 6 -0.000001199 0.000022141 -0.000060003 4 1 -0.000002948 -0.000006830 -0.000002621 5 1 -0.000006069 0.000016108 0.000005172 6 1 -0.000002781 0.000005045 0.000018762 7 6 -0.000014605 -0.000023127 0.000003705 8 1 0.000000620 0.000002912 0.000002141 9 8 0.000009319 0.000010165 -0.000002439 10 6 -0.000015422 0.000006869 0.000007327 11 1 -0.000000408 -0.000000619 -0.000002292 12 1 0.000004961 -0.000001022 0.000002388 13 1 0.000000459 -0.000004125 0.000002210 14 6 -0.000016273 0.000024364 -0.000013292 15 6 0.000021298 0.000001550 0.000005510 16 6 -0.000000952 -0.000011560 -0.000002127 17 6 -0.000009934 0.000002469 0.000003651 18 6 0.000003324 -0.000005702 0.000001234 19 1 0.000001792 -0.000000807 0.000001369 20 6 0.000000023 0.000001914 -0.000001905 21 1 0.000001677 -0.000001260 -0.000003953 22 1 0.000001062 0.000000838 -0.000000273 23 7 -0.000008682 0.000003690 -0.000021929 24 8 0.000003307 -0.000004286 0.000002178 25 8 -0.000003090 -0.000006722 0.000007190 26 7 -0.000040749 -0.000005931 0.000009027 27 8 0.000017963 0.000026315 -0.000003114 28 8 0.000016401 -0.000019070 -0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060003 RMS 0.000014333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031444 RMS 0.000006519 Search for a local minimum. Step number 10 out of a maximum of 152 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= -3.09D-07 DEPred=-2.33D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.24D-02 DXMaxT set to 7.50D-02 ITU= 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00242 0.00656 0.00727 0.00790 0.00897 Eigenvalues --- 0.01628 0.01751 0.01825 0.01857 0.02097 Eigenvalues --- 0.02117 0.02183 0.02219 0.02247 0.02275 Eigenvalues --- 0.02290 0.02511 0.02806 0.04289 0.04609 Eigenvalues --- 0.05279 0.05712 0.05786 0.09304 0.10327 Eigenvalues --- 0.10916 0.11333 0.11668 0.13518 0.15740 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16025 Eigenvalues --- 0.16107 0.17166 0.17672 0.22021 0.22410 Eigenvalues --- 0.23095 0.24601 0.24828 0.24983 0.25000 Eigenvalues --- 0.25005 0.25062 0.25221 0.25691 0.28274 Eigenvalues --- 0.30549 0.31707 0.32970 0.33810 0.34427 Eigenvalues --- 0.34504 0.34545 0.34658 0.34969 0.35377 Eigenvalues --- 0.35554 0.35682 0.35741 0.35958 0.36010 Eigenvalues --- 0.36188 0.38165 0.42884 0.45336 0.47258 Eigenvalues --- 0.48061 0.51426 0.56737 0.92332 0.93689 Eigenvalues --- 0.93746 0.94510 0.97577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.32971714D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.21406 -0.29298 0.07891 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025126 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79518 -0.00001 0.00001 -0.00002 -0.00002 2.79517 R2 2.89901 -0.00002 -0.00007 -0.00008 -0.00015 2.89886 R3 2.04378 -0.00000 -0.00001 0.00001 0.00000 2.04378 R4 2.81088 0.00001 0.00002 0.00002 0.00003 2.81091 R5 2.88760 0.00000 0.00007 0.00005 0.00013 2.88773 R6 2.04686 -0.00000 -0.00001 0.00000 -0.00001 2.04685 R7 2.84361 -0.00001 -0.00000 -0.00004 -0.00004 2.84356 R8 2.04157 -0.00001 -0.00001 -0.00001 -0.00002 2.04156 R9 2.77799 0.00000 -0.00002 0.00003 0.00001 2.77800 R10 2.08641 0.00000 -0.00001 0.00001 0.00001 2.08642 R11 2.29441 -0.00001 -0.00001 -0.00001 -0.00002 2.29440 R12 2.06020 -0.00000 -0.00001 -0.00000 -0.00001 2.06019 R13 2.06194 -0.00000 -0.00001 0.00001 -0.00000 2.06194 R14 2.06053 -0.00000 -0.00001 0.00000 -0.00001 2.06052 R15 2.64806 -0.00001 -0.00000 -0.00003 -0.00003 2.64803 R16 2.63989 0.00001 0.00000 0.00001 0.00001 2.63990 R17 2.61536 0.00001 0.00000 0.00001 0.00001 2.61537 R18 2.77817 -0.00001 -0.00001 -0.00002 -0.00003 2.77814 R19 2.61278 -0.00000 0.00000 -0.00001 -0.00001 2.61277 R20 2.03960 0.00000 -0.00001 0.00001 0.00000 2.03960 R21 2.60898 0.00000 0.00001 -0.00000 0.00000 2.60898 R22 2.03483 -0.00000 -0.00001 0.00000 -0.00001 2.03482 R23 2.62189 0.00001 -0.00000 0.00001 0.00001 2.62190 R24 2.03742 -0.00000 -0.00001 0.00000 -0.00000 2.03742 R25 2.77481 0.00001 -0.00001 0.00002 0.00001 2.77483 R26 2.30841 -0.00000 0.00000 0.00000 0.00000 2.30841 R27 2.30819 -0.00001 0.00000 -0.00000 -0.00000 2.30819 R28 2.30885 -0.00003 0.00000 -0.00003 -0.00002 2.30883 R29 2.30837 -0.00002 0.00000 -0.00002 -0.00002 2.30835 A1 2.03098 0.00001 -0.00002 -0.00001 -0.00003 2.03095 A2 2.13060 -0.00001 0.00001 -0.00003 -0.00002 2.13058 A3 1.95177 0.00000 0.00000 0.00004 0.00004 1.95181 A4 2.12992 -0.00000 0.00000 0.00006 0.00006 2.12999 A5 1.98281 -0.00000 -0.00001 -0.00004 -0.00005 1.98275 A6 2.01371 -0.00001 -0.00000 -0.00003 -0.00004 2.01367 A7 2.11623 0.00001 0.00002 -0.00002 0.00001 2.11624 A8 1.95749 -0.00001 0.00001 -0.00011 -0.00010 1.95739 A9 2.08812 0.00001 -0.00000 0.00005 0.00005 2.08818 A10 2.02139 0.00001 -0.00000 0.00008 0.00008 2.02147 A11 2.01769 0.00002 0.00001 0.00015 0.00016 2.01785 A12 2.09707 -0.00001 0.00010 -0.00003 0.00007 2.09715 A13 2.04722 0.00002 -0.00007 0.00010 0.00003 2.04725 A14 2.07033 -0.00002 -0.00009 -0.00017 -0.00026 2.07008 A15 2.01311 -0.00000 0.00003 -0.00003 -0.00000 2.01311 A16 2.00960 -0.00000 -0.00001 -0.00000 -0.00001 2.00959 A17 2.17479 0.00001 0.00001 0.00001 0.00003 2.17482 A18 2.09879 -0.00000 -0.00000 -0.00001 -0.00002 2.09878 A19 1.93722 0.00000 0.00001 0.00000 0.00001 1.93723 A20 1.92728 0.00001 -0.00001 0.00003 0.00002 1.92730 A21 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A22 1.88646 -0.00000 -0.00000 -0.00002 -0.00002 1.88644 A23 1.88857 -0.00000 0.00000 -0.00001 -0.00001 1.88856 A24 1.88378 -0.00000 0.00000 -0.00001 -0.00001 1.88377 A25 2.16830 0.00001 -0.00001 0.00004 0.00003 2.16833 A26 2.08074 -0.00002 0.00001 -0.00006 -0.00005 2.08070 A27 2.03411 0.00000 -0.00001 0.00002 0.00002 2.03412 A28 2.14367 -0.00000 0.00001 -0.00000 0.00000 2.14367 A29 2.11622 0.00000 -0.00001 0.00001 -0.00000 2.11622 A30 2.02317 -0.00000 0.00001 -0.00000 0.00000 2.02317 A31 2.13193 -0.00000 0.00000 -0.00001 -0.00001 2.13192 A32 2.06927 -0.00000 -0.00000 -0.00000 -0.00001 2.06927 A33 2.08198 0.00000 -0.00000 0.00002 0.00001 2.08200 A34 2.06042 0.00000 -0.00000 -0.00001 -0.00001 2.06041 A35 2.10869 -0.00000 0.00001 -0.00000 0.00000 2.10869 A36 2.11406 0.00000 -0.00001 0.00001 0.00001 2.11407 A37 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A38 2.11555 -0.00000 0.00001 -0.00000 0.00001 2.11556 A39 2.09524 0.00000 -0.00001 0.00001 -0.00001 2.09523 A40 2.12345 -0.00000 0.00000 0.00001 0.00001 2.12346 A41 2.07368 0.00000 0.00000 -0.00001 -0.00001 2.07367 A42 2.08605 0.00000 -0.00000 -0.00000 -0.00000 2.08605 A43 2.05158 -0.00000 0.00000 -0.00000 0.00000 2.05159 A44 2.06006 -0.00000 -0.00000 -0.00002 -0.00002 2.06004 A45 2.17148 0.00000 -0.00000 0.00002 0.00002 2.17149 A46 2.05378 -0.00000 0.00001 -0.00003 -0.00002 2.05376 A47 2.05802 -0.00000 0.00000 -0.00001 -0.00001 2.05801 A48 2.17139 0.00001 -0.00001 0.00004 0.00003 2.17142 D1 -2.72309 -0.00000 0.00002 -0.00006 -0.00004 -2.72313 D2 -0.13312 0.00000 0.00006 0.00002 0.00008 -0.13304 D3 -0.15852 -0.00001 -0.00003 -0.00024 -0.00027 -0.15879 D4 2.43145 -0.00001 0.00001 -0.00016 -0.00015 2.43130 D5 -0.02694 0.00000 -0.00008 0.00007 -0.00001 -0.02695 D6 2.51818 0.00001 0.00018 0.00022 0.00040 2.51858 D7 -2.46029 0.00000 -0.00007 0.00000 -0.00007 -2.46036 D8 0.08483 0.00001 0.00019 0.00015 0.00034 0.08517 D9 2.49512 0.00000 -0.00002 -0.00019 -0.00021 2.49491 D10 -0.65603 0.00000 -0.00008 -0.00006 -0.00014 -0.65617 D11 1.21299 -0.00000 -0.00008 -0.00026 -0.00034 1.21265 D12 -1.93816 -0.00000 -0.00014 -0.00013 -0.00027 -1.93843 D13 -1.20910 -0.00000 -0.00007 -0.00036 -0.00043 -1.20953 D14 1.92293 -0.00000 -0.00013 -0.00023 -0.00036 1.92257 D15 2.57977 -0.00000 -0.00004 -0.00014 -0.00017 2.57960 D16 0.02924 0.00001 0.00019 0.00004 0.00023 0.02947 D17 0.12585 -0.00001 -0.00005 -0.00019 -0.00024 0.12562 D18 -2.42467 -0.00000 0.00018 -0.00002 0.00017 -2.42451 D19 2.67569 -0.00000 -0.00005 -0.00006 -0.00011 2.67557 D20 -1.51572 -0.00000 -0.00006 -0.00006 -0.00012 -1.51583 D21 0.57367 -0.00000 -0.00007 -0.00005 -0.00011 0.57356 D22 1.41018 0.00000 -0.00001 -0.00003 -0.00003 1.41015 D23 -2.78122 0.00000 -0.00001 -0.00003 -0.00004 -2.78126 D24 -0.69183 0.00000 -0.00002 -0.00002 -0.00003 -0.69187 D25 -1.01980 -0.00000 -0.00002 -0.00001 -0.00003 -1.01983 D26 1.07199 -0.00000 -0.00002 -0.00001 -0.00004 1.07195 D27 -3.12181 -0.00000 -0.00003 0.00000 -0.00003 -3.12184 D28 -2.57243 -0.00001 -0.00092 -0.00005 -0.00097 -2.57340 D29 0.56841 -0.00001 -0.00083 -0.00005 -0.00088 0.56753 D30 2.53588 0.00000 -0.00093 0.00003 -0.00090 2.53499 D31 -0.60646 0.00000 -0.00083 0.00003 -0.00080 -0.60727 D32 -0.02583 0.00000 -0.00067 0.00016 -0.00051 -0.02634 D33 3.11501 0.00000 -0.00057 0.00016 -0.00042 3.11459 D34 -3.13215 0.00000 -0.00002 0.00015 0.00013 -3.13202 D35 -0.00832 0.00000 -0.00001 0.00018 0.00016 -0.00816 D36 0.01877 0.00000 0.00004 0.00003 0.00007 0.01883 D37 -3.14059 0.00000 0.00004 0.00005 0.00009 -3.14049 D38 -3.12752 -0.00000 0.00001 -0.00012 -0.00011 -3.12763 D39 0.01535 -0.00000 0.00002 -0.00010 -0.00008 0.01527 D40 0.00524 -0.00000 -0.00004 -0.00000 -0.00004 0.00520 D41 -3.13508 -0.00000 -0.00003 0.00002 -0.00001 -3.13509 D42 -0.03107 -0.00000 -0.00001 -0.00003 -0.00003 -0.03110 D43 3.11663 0.00000 -0.00002 0.00001 -0.00000 3.11663 D44 3.12740 -0.00000 -0.00001 -0.00005 -0.00006 3.12734 D45 -0.00809 -0.00000 -0.00002 -0.00001 -0.00003 -0.00811 D46 -2.59340 0.00001 0.00007 -0.00000 0.00006 -2.59334 D47 0.55961 -0.00001 0.00006 -0.00008 -0.00001 0.55959 D48 0.53160 0.00001 0.00007 0.00002 0.00009 0.53169 D49 -2.59858 -0.00001 0.00007 -0.00005 0.00001 -2.59856 D50 -0.01569 -0.00000 0.00002 -0.00003 -0.00001 -0.01570 D51 3.12992 -0.00000 0.00001 -0.00002 -0.00001 3.12992 D52 3.12462 -0.00000 0.00000 -0.00004 -0.00004 3.12458 D53 -0.01296 -0.00000 -0.00000 -0.00004 -0.00004 -0.01299 D54 0.01976 -0.00000 -0.00002 -0.00000 -0.00003 0.01973 D55 -3.12318 -0.00000 -0.00000 -0.00003 -0.00004 -3.12322 D56 -3.12796 -0.00000 -0.00001 -0.00004 -0.00006 -3.12802 D57 0.01229 -0.00000 0.00001 -0.00007 -0.00007 0.01222 D58 0.00280 0.00000 0.00002 0.00003 0.00005 0.00285 D59 -3.13743 0.00000 -0.00000 0.00006 0.00006 -3.13738 D60 3.14042 0.00000 0.00002 0.00002 0.00004 3.14047 D61 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 D62 -3.12994 -0.00000 0.00005 0.00000 0.00005 -3.12989 D63 0.01183 0.00000 0.00005 0.00000 0.00005 0.01188 D64 0.01033 -0.00000 0.00007 -0.00003 0.00004 0.01037 D65 -3.13108 0.00000 0.00007 -0.00003 0.00004 -3.13104 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.161090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4791 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0832 -DE/DX = 0.0 ! ! R7 R(2,10) 1.5048 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0804 -DE/DX = 0.0 ! ! R9 R(3,7) 1.47 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1041 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2142 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4013 -DE/DX = 0.0 ! ! R16 R(14,16) 1.397 -DE/DX = 0.0 ! ! R17 R(15,17) 1.384 -DE/DX = 0.0 ! ! R18 R(15,23) 1.4701 -DE/DX = 0.0 ! ! R19 R(16,18) 1.3826 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0793 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3806 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0768 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3874 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0782 -DE/DX = 0.0 ! ! R25 R(20,26) 1.4684 -DE/DX = 0.0 ! ! R26 R(23,24) 1.2216 -DE/DX = 0.0 ! ! R27 R(23,25) 1.2214 -DE/DX = 0.0 ! ! R28 R(26,27) 1.2218 -DE/DX = 0.0 ! ! R29 R(26,28) 1.2215 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.3666 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.0745 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.8283 -DE/DX = 0.0 ! ! A4 A(3,1,14) 122.0357 -DE/DX = 0.0 ! ! A5 A(4,1,14) 113.6065 -DE/DX = 0.0 ! ! A6 A(1,2,5) 115.377 -DE/DX = 0.0 ! ! A7 A(1,2,10) 121.2513 -DE/DX = 0.0 ! ! A8 A(3,2,5) 112.156 -DE/DX = 0.0 ! ! A9 A(3,2,10) 119.6407 -DE/DX = 0.0 ! ! A10 A(5,2,10) 115.8173 -DE/DX = 0.0 ! ! A11 A(1,3,6) 115.6051 -DE/DX = 0.0 ! ! A12 A(1,3,7) 120.1534 -DE/DX = 0.0 ! ! A13 A(2,3,6) 117.2971 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.6213 -DE/DX = 0.0 ! ! A15 A(6,3,7) 115.3429 -DE/DX = 0.0 ! ! A16 A(3,7,8) 115.1414 -DE/DX = 0.0 ! ! A17 A(3,7,9) 124.6064 -DE/DX = 0.0 ! ! A18 A(8,7,9) 120.2521 -DE/DX = 0.0 ! ! A19 A(2,10,11) 110.9945 -DE/DX = 0.0 ! ! A20 A(2,10,12) 110.4249 -DE/DX = 0.0 ! ! A21 A(2,10,13) 111.0791 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0861 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2069 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9328 -DE/DX = 0.0 ! ! A25 A(1,14,15) 124.2344 -DE/DX = 0.0 ! ! A26 A(1,14,16) 119.2178 -DE/DX = 0.0 ! ! A27 A(15,14,16) 116.5457 -DE/DX = 0.0 ! ! A28 A(14,15,17) 122.8232 -DE/DX = 0.0 ! ! A29 A(14,15,23) 121.2507 -DE/DX = 0.0 ! ! A30 A(17,15,23) 115.9188 -DE/DX = 0.0 ! ! A31 A(14,16,18) 122.1506 -DE/DX = 0.0 ! ! A32 A(14,16,19) 118.5607 -DE/DX = 0.0 ! ! A33 A(18,16,19) 119.2887 -DE/DX = 0.0 ! ! A34 A(15,17,20) 118.0535 -DE/DX = 0.0 ! ! A35 A(15,17,21) 120.8189 -DE/DX = 0.0 ! ! A36 A(20,17,21) 121.1267 -DE/DX = 0.0 ! ! A37 A(16,18,20) 118.7393 -DE/DX = 0.0 ! ! A38 A(16,18,22) 121.2119 -DE/DX = 0.0 ! ! A39 A(20,18,22) 120.0484 -DE/DX = 0.0 ! ! A40 A(17,20,18) 121.6647 -DE/DX = 0.0 ! ! A41 A(17,20,26) 118.8132 -DE/DX = 0.0 ! ! A42 A(18,20,26) 119.522 -DE/DX = 0.0 ! ! A43 A(15,23,24) 117.5472 -DE/DX = 0.0 ! ! A44 A(15,23,25) 118.0329 -DE/DX = 0.0 ! ! A45 A(24,23,25) 124.4164 -DE/DX = 0.0 ! ! A46 A(20,26,27) 117.673 -DE/DX = 0.0 ! ! A47 A(20,26,28) 117.9157 -DE/DX = 0.0 ! ! A48 A(27,26,28) 124.4113 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -156.0218 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -7.6272 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -9.0827 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 139.3119 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -1.5434 -DE/DX = 0.0 ! ! D6 D(4,1,3,7) 144.2813 -DE/DX = 0.0 ! ! D7 D(14,1,3,6) -140.9644 -DE/DX = 0.0 ! ! D8 D(14,1,3,7) 4.8602 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 142.9601 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -37.5875 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 69.4994 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -111.0481 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) -69.2766 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 110.1758 -DE/DX = 0.0 ! ! D15 D(5,2,3,6) 147.8098 -DE/DX = 0.0 ! ! D16 D(5,2,3,7) 1.6754 -DE/DX = 0.0 ! ! D17 D(10,2,3,6) 7.2109 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) -138.9236 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 153.3055 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -86.8442 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 32.8689 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) 80.7974 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) -159.3523 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) -39.6392 -DE/DX = 0.0 ! ! D25 D(5,2,10,11) -58.43 -DE/DX = 0.0 ! ! D26 D(5,2,10,12) 61.4203 -DE/DX = 0.0 ! ! D27 D(5,2,10,13) -178.8666 -DE/DX = 0.0 ! ! D28 D(1,3,7,8) -147.3894 -DE/DX = 0.0 ! ! D29 D(1,3,7,9) 32.5673 -DE/DX = 0.0 ! ! D30 D(2,3,7,8) 145.2954 -DE/DX = 0.0 ! ! D31 D(2,3,7,9) -34.7478 -DE/DX = 0.0 ! ! D32 D(6,3,7,8) -1.4801 -DE/DX = 0.0 ! ! D33 D(6,3,7,9) 178.4767 -DE/DX = 0.0 ! ! D34 D(1,14,15,17) -179.4591 -DE/DX = 0.0 ! ! D35 D(1,14,15,23) -0.4766 -DE/DX = 0.0 ! ! D36 D(16,14,15,17) 1.0752 -DE/DX = 0.0 ! ! D37 D(16,14,15,23) -179.9424 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) -179.1938 -DE/DX = 0.0 ! ! D39 D(1,14,16,19) 0.8795 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.3001 -DE/DX = 0.0 ! ! D41 D(15,14,16,19) -179.6266 -DE/DX = 0.0 ! ! D42 D(14,15,17,20) -1.7803 -DE/DX = 0.0 ! ! D43 D(14,15,17,21) 178.5695 -DE/DX = 0.0 ! ! D44 D(23,15,17,20) 179.1869 -DE/DX = 0.0 ! ! D45 D(23,15,17,21) -0.4633 -DE/DX = 0.0 ! ! D46 D(14,15,23,24) -148.591 -DE/DX = 0.0 ! ! D47 D(14,15,23,25) 32.0632 -DE/DX = 0.0 ! ! D48 D(17,15,23,24) 30.4583 -DE/DX = 0.0 ! ! D49 D(17,15,23,25) -148.8875 -DE/DX = 0.0 ! ! D50 D(14,16,18,20) -0.8989 -DE/DX = 0.0 ! ! D51 D(14,16,18,22) 179.3314 -DE/DX = 0.0 ! ! D52 D(19,16,18,20) 179.0273 -DE/DX = 0.0 ! ! D53 D(19,16,18,22) -0.7424 -DE/DX = 0.0 ! ! D54 D(15,17,20,18) 1.1322 -DE/DX = 0.0 ! ! D55 D(15,17,20,26) -178.9451 -DE/DX = 0.0 ! ! D56 D(21,17,20,18) -179.2187 -DE/DX = 0.0 ! ! D57 D(21,17,20,26) 0.704 -DE/DX = 0.0 ! ! D58 D(16,18,20,17) 0.1605 -DE/DX = 0.0 ! ! D59 D(16,18,20,26) -179.7617 -DE/DX = 0.0 ! ! D60 D(22,18,20,17) 179.9329 -DE/DX = 0.0 ! ! D61 D(22,18,20,26) 0.0108 -DE/DX = 0.0 ! ! D62 D(17,20,26,27) -179.3326 -DE/DX = 0.0 ! ! D63 D(17,20,26,28) 0.6779 -DE/DX = 0.0 ! ! D64 D(18,20,26,27) 0.5918 -DE/DX = 0.0 ! ! D65 D(18,20,26,28) -179.3977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962249 -0.365183 -0.689822 2 6 0 2.854157 -1.339826 -0.024654 3 6 0 2.933114 0.128642 0.390453 4 1 0 2.259130 -0.038358 -1.677108 5 1 0 2.386178 -1.954369 0.734654 6 1 0 3.777774 0.699746 0.033303 7 6 0 2.428639 0.513683 1.716458 8 1 0 2.985724 1.328006 2.211968 9 8 0 1.473597 0.003445 2.265744 10 6 0 4.007895 -1.969047 -0.757666 11 1 0 4.797916 -2.261001 -0.065429 12 1 0 3.678430 -2.861736 -1.291638 13 1 0 4.432212 -1.278807 -1.487367 14 6 0 0.489286 -0.373148 -0.482876 15 6 0 -0.302041 0.780666 -0.404549 16 6 0 -0.176369 -1.595805 -0.366543 17 6 0 -1.670253 0.739524 -0.200270 18 6 0 -1.545362 -1.674287 -0.189508 19 1 0 0.402627 -2.505317 -0.416117 20 6 0 -2.275897 -0.497638 -0.106913 21 1 0 -2.243975 1.647415 -0.122545 22 1 0 -2.045036 -2.626529 -0.112154 23 7 0 0.291123 2.121270 -0.515265 24 8 0 -0.243262 3.028406 0.104200 25 8 0 1.274348 2.256962 -1.227149 26 7 0 -3.730122 -0.560897 0.086306 27 8 0 -4.242724 -1.666107 0.178654 28 8 0 -4.345772 0.492587 0.143725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479147 0.000000 3 C 1.534091 1.528053 0.000000 4 H 1.081520 2.185973 2.181044 0.000000 5 H 2.175859 1.083151 2.180951 3.082829 0.000000 6 H 2.225559 2.239705 1.080355 2.403452 3.077784 7 C 2.603865 2.578378 1.470048 3.442350 2.656506 8 H 3.512090 3.483836 2.181550 4.185666 3.649095 9 O 3.018284 2.992699 2.379617 4.020558 2.647654 10 C 2.600317 1.504771 2.621761 2.762447 2.203906 11 H 3.467708 2.151377 3.065243 3.739397 2.559421 12 H 3.088727 2.144967 3.511024 3.183467 2.568870 13 H 2.751636 2.152559 2.784676 2.509383 3.095160 14 C 1.487451 2.595583 2.643253 2.161162 2.753333 15 C 2.553696 3.821308 3.394612 2.974862 4.000590 16 C 2.488499 3.060474 3.635332 3.174094 2.812090 17 C 3.828200 4.982452 4.681145 4.269216 4.958405 18 C 3.777222 4.415293 4.862474 4.400383 4.048399 19 H 2.662237 2.742556 3.740542 3.335054 2.358451 20 C 4.280095 5.199376 5.270047 4.821091 4.956334 21 H 4.697305 5.909665 5.419602 5.053360 5.928403 22 H 4.637427 5.066099 5.711879 5.260566 4.561200 23 N 3.000931 4.334631 3.430890 3.144348 4.749988 24 O 4.124464 5.356498 4.310445 4.340515 5.669169 25 O 2.763616 4.108366 3.146090 2.537864 4.777044 26 N 5.748371 6.631122 6.705720 6.265286 6.306445 27 O 6.399089 7.107286 7.399907 6.954676 6.658421 28 O 6.420413 7.431357 7.292153 6.871831 7.187207 6 7 8 9 10 6 H 0.000000 7 C 2.165132 0.000000 8 H 2.401798 1.104081 0.000000 9 O 3.282965 1.214151 2.010940 0.000000 10 C 2.793035 3.844384 4.553473 4.410714 0.000000 11 H 3.133123 4.060477 4.620774 4.648998 1.090212 12 H 3.801249 4.690851 5.505365 5.072033 1.091131 13 H 2.579806 4.182323 4.751093 4.948072 1.090385 14 C 3.497383 3.063434 4.048247 2.943739 3.873372 15 C 4.104041 3.467934 4.237351 3.299610 5.124565 16 C 4.589626 3.946504 5.019583 3.494126 4.219046 17 C 5.453177 4.530537 5.276678 4.062860 6.315728 18 C 5.832791 4.920631 5.942356 4.237589 5.590023 19 H 4.676111 4.215087 5.317291 3.825341 3.660901 20 C 6.172546 5.145883 6.032814 4.465343 6.486491 21 H 6.097853 5.147873 5.736002 4.714541 7.250383 22 H 6.707487 5.763551 6.807969 4.995192 6.122658 23 N 3.805048 3.483374 3.915091 3.690181 5.532074 24 O 4.647194 4.007775 4.214309 4.095152 6.617378 25 O 3.206369 3.610572 3.952125 4.161530 5.054884 26 N 7.613181 6.460840 7.293078 5.669843 7.910252 27 O 8.363418 7.184943 8.083905 6.310283 8.309102 28 O 8.126937 6.954608 7.663314 6.213475 8.755336 11 12 13 14 15 11 H 0.000000 12 H 1.765707 0.000000 13 H 1.766452 1.764132 0.000000 14 C 4.722557 4.125264 4.168439 0.000000 15 C 5.947798 5.467922 5.275138 1.401292 0.000000 16 C 5.027590 4.161473 4.753499 1.396968 2.380094 17 C 7.131518 6.539769 6.555179 2.445714 1.383989 18 C 6.371563 5.469253 6.129620 2.432863 2.760232 19 H 4.416020 3.409466 4.346200 2.134974 3.360710 20 C 7.290405 6.515101 6.893084 2.793400 2.370391 21 H 8.054018 7.534859 7.415995 3.418074 2.145201 22 H 6.852868 5.848467 6.757390 3.411445 3.838294 23 N 6.302209 6.075110 5.445560 2.502486 1.470144 24 O 7.308905 7.212615 6.553262 3.528719 2.305346 25 O 5.846120 5.655514 4.747787 2.843895 2.311087 26 N 8.697173 7.879038 8.343593 4.261763 3.713821 27 O 9.063479 8.144689 8.841953 4.949877 4.675018 28 O 9.551598 8.814736 9.102269 4.951759 4.090886 16 17 18 19 20 16 C 0.000000 17 C 2.777247 0.000000 18 C 1.382622 2.417064 0.000000 19 H 1.079308 3.856477 2.129936 0.000000 20 C 2.383568 1.380612 1.387446 3.361678 0.000000 21 H 3.853960 1.076784 3.395033 4.933140 2.145348 22 H 2.149192 3.388000 1.078157 2.469442 2.141379 23 N 3.749308 2.419802 4.229072 4.628992 3.689854 24 O 4.648591 2.714404 4.888461 5.595534 4.075434 25 O 4.205833 3.468108 4.947947 4.908866 4.631089 26 N 3.728977 2.452811 2.467567 4.594868 1.468368 27 O 4.103343 3.542350 2.722383 4.757868 2.305488 28 O 4.691021 2.708821 3.556499 5.643416 2.308191 21 22 23 24 25 21 H 0.000000 22 H 4.278585 0.000000 23 N 2.608733 5.306764 0.000000 24 O 2.441598 5.938981 1.221556 0.000000 25 O 3.737685 6.009161 1.221442 2.161193 0.000000 26 N 2.670000 2.673151 4.870967 5.004160 5.891537 27 O 3.881385 2.415949 5.948236 6.167632 6.914103 28 O 2.412899 3.884295 4.958596 4.823124 6.047980 26 27 28 26 N 0.000000 27 O 1.221792 0.000000 28 O 1.221536 2.161434 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959855 -0.364469 -0.697738 2 6 0 2.854001 -1.341705 -0.039415 3 6 0 2.935368 0.125359 0.380166 4 1 0 2.252854 -0.034555 -1.685156 5 1 0 2.388831 -1.958508 0.719787 6 1 0 3.778839 0.697228 0.021433 7 6 0 2.436508 0.506297 1.709476 8 1 0 2.996011 1.318730 2.205363 9 8 0 1.483472 -0.005284 2.260992 10 6 0 4.004425 -1.969071 -0.779194 11 1 0 4.797128 -2.263663 -0.091154 12 1 0 3.672344 -2.859851 -1.314732 13 1 0 4.426090 -1.276648 -1.508364 14 6 0 0.487746 -0.372413 -0.484795 15 6 0 -0.302692 0.781512 -0.399458 16 6 0 -0.178022 -1.595129 -0.369739 17 6 0 -1.670078 0.740350 -0.189720 18 6 0 -1.546319 -1.673542 -0.187364 19 1 0 0.400323 -2.504748 -0.424656 20 6 0 -2.275937 -0.496824 -0.097933 21 1 0 -2.243034 1.648254 -0.106680 22 1 0 -2.046136 -2.625796 -0.111081 23 7 0 0.290667 2.122191 -0.508214 24 8 0 -0.240739 3.027548 0.116394 25 8 0 1.271038 2.259746 -1.223667 26 7 0 -3.729390 -0.560027 0.101025 27 8 0 -4.242148 -1.665289 0.191854 28 8 0 -4.344287 0.493556 0.164408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7055046 0.2860549 0.2381033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18275 -19.18162 -19.17924 -19.17916 -19.13561 Alpha occ. eigenvalues -- -14.57493 -14.57353 -10.27243 -10.26353 -10.25954 Alpha occ. eigenvalues -- -10.24213 -10.22981 -10.22350 -10.21777 -10.21431 Alpha occ. eigenvalues -- -10.20949 -10.20535 -10.17751 -1.25713 -1.25425 Alpha occ. eigenvalues -- -1.08252 -1.07976 -1.06163 -0.93148 -0.90113 Alpha occ. eigenvalues -- -0.85151 -0.81864 -0.74861 -0.73708 -0.73209 Alpha occ. eigenvalues -- -0.68218 -0.64955 -0.61664 -0.60747 -0.58794 Alpha occ. eigenvalues -- -0.57150 -0.56485 -0.56011 -0.54923 -0.54212 Alpha occ. eigenvalues -- -0.53718 -0.53568 -0.50133 -0.49797 -0.48144 Alpha occ. eigenvalues -- -0.46770 -0.45589 -0.43543 -0.42904 -0.41733 Alpha occ. eigenvalues -- -0.41099 -0.40832 -0.39975 -0.37844 -0.34778 Alpha occ. eigenvalues -- -0.34213 -0.34017 -0.33679 -0.33186 -0.32314 Alpha occ. eigenvalues -- -0.32025 -0.31742 -0.30038 -0.29422 -0.27194 Alpha virt. eigenvalues -- -0.11783 -0.10925 -0.05248 -0.04031 -0.01924 Alpha virt. eigenvalues -- 0.03601 0.04301 0.05209 0.06831 0.07750 Alpha virt. eigenvalues -- 0.08099 0.08989 0.09819 0.10393 0.10892 Alpha virt. eigenvalues -- 0.10968 0.11971 0.12228 0.13415 0.14042 Alpha virt. eigenvalues -- 0.14562 0.15746 0.16056 0.16870 0.17711 Alpha virt. eigenvalues -- 0.18814 0.19064 0.19588 0.21003 0.21842 Alpha virt. eigenvalues -- 0.22229 0.22696 0.22993 0.23525 0.24109 Alpha virt. eigenvalues -- 0.24712 0.26088 0.26729 0.27405 0.27789 Alpha virt. eigenvalues -- 0.28666 0.29316 0.30417 0.30646 0.30947 Alpha virt. eigenvalues -- 0.31431 0.32621 0.33275 0.33375 0.34262 Alpha virt. eigenvalues -- 0.34795 0.35287 0.35742 0.36588 0.37225 Alpha virt. eigenvalues -- 0.37519 0.38121 0.38223 0.39066 0.39379 Alpha virt. eigenvalues -- 0.40857 0.41751 0.41929 0.42505 0.42791 Alpha virt. eigenvalues -- 0.43261 0.43696 0.44243 0.44413 0.44648 Alpha virt. eigenvalues -- 0.45410 0.45882 0.46125 0.46484 0.47090 Alpha virt. eigenvalues -- 0.47593 0.48319 0.48894 0.49194 0.50241 Alpha virt. eigenvalues -- 0.50703 0.51667 0.52057 0.52878 0.53179 Alpha virt. eigenvalues -- 0.54706 0.55175 0.56303 0.56674 0.57436 Alpha virt. eigenvalues -- 0.59010 0.59269 0.59921 0.60586 0.61137 Alpha virt. eigenvalues -- 0.61875 0.62619 0.63414 0.64025 0.64596 Alpha virt. eigenvalues -- 0.65187 0.66774 0.67009 0.68405 0.69487 Alpha virt. eigenvalues -- 0.70125 0.70953 0.71627 0.73273 0.73539 Alpha virt. eigenvalues -- 0.74244 0.74909 0.75704 0.77656 0.78023 Alpha virt. eigenvalues -- 0.79212 0.80261 0.80923 0.82180 0.82644 Alpha virt. eigenvalues -- 0.83736 0.84724 0.85708 0.86352 0.87302 Alpha virt. eigenvalues -- 0.87907 0.88682 0.90769 0.91545 0.91755 Alpha virt. eigenvalues -- 0.93284 0.94696 0.94854 0.95509 0.96890 Alpha virt. eigenvalues -- 0.97092 0.98430 0.99032 0.99743 1.00455 Alpha virt. eigenvalues -- 1.00906 1.01561 1.03563 1.03629 1.04369 Alpha virt. eigenvalues -- 1.04698 1.05554 1.06955 1.07562 1.07949 Alpha virt. eigenvalues -- 1.09934 1.10777 1.11411 1.13336 1.13901 Alpha virt. eigenvalues -- 1.15164 1.15595 1.16540 1.17411 1.18525 Alpha virt. eigenvalues -- 1.19454 1.20614 1.20965 1.21245 1.23079 Alpha virt. eigenvalues -- 1.24357 1.25338 1.26281 1.26717 1.27197 Alpha virt. eigenvalues -- 1.28058 1.28904 1.29948 1.31265 1.32505 Alpha virt. eigenvalues -- 1.33205 1.33644 1.35004 1.36255 1.37605 Alpha virt. eigenvalues -- 1.37826 1.38952 1.39444 1.40107 1.40535 Alpha virt. eigenvalues -- 1.41374 1.42784 1.42953 1.43926 1.44049 Alpha virt. eigenvalues -- 1.44645 1.46964 1.47817 1.48469 1.48887 Alpha virt. eigenvalues -- 1.49169 1.50209 1.50895 1.50991 1.52355 Alpha virt. eigenvalues -- 1.53432 1.54634 1.56334 1.56996 1.58195 Alpha virt. eigenvalues -- 1.59216 1.59707 1.60083 1.61204 1.61929 Alpha virt. eigenvalues -- 1.63341 1.63425 1.64835 1.65889 1.66887 Alpha virt. eigenvalues -- 1.67892 1.68352 1.69455 1.72001 1.72709 Alpha virt. eigenvalues -- 1.73533 1.74071 1.75905 1.76323 1.77229 Alpha virt. eigenvalues -- 1.78877 1.80105 1.81082 1.84532 1.85947 Alpha virt. eigenvalues -- 1.87231 1.88842 1.89129 1.92500 1.93734 Alpha virt. eigenvalues -- 1.95094 1.95554 1.96491 1.97297 1.98987 Alpha virt. eigenvalues -- 1.99594 2.00625 2.01400 2.02109 2.02549 Alpha virt. eigenvalues -- 2.04134 2.05473 2.07429 2.07912 2.08664 Alpha virt. eigenvalues -- 2.09772 2.11644 2.12538 2.12900 2.13692 Alpha virt. eigenvalues -- 2.14888 2.15441 2.16952 2.18899 2.21499 Alpha virt. eigenvalues -- 2.22250 2.22814 2.23938 2.25661 2.26030 Alpha virt. eigenvalues -- 2.27048 2.29101 2.30622 2.31721 2.34475 Alpha virt. eigenvalues -- 2.36791 2.38367 2.41251 2.42967 2.43846 Alpha virt. eigenvalues -- 2.46460 2.47869 2.49945 2.51123 2.51256 Alpha virt. eigenvalues -- 2.52422 2.54202 2.54448 2.55399 2.56122 Alpha virt. eigenvalues -- 2.58478 2.59174 2.60195 2.61756 2.63778 Alpha virt. eigenvalues -- 2.64852 2.65827 2.66389 2.69016 2.69758 Alpha virt. eigenvalues -- 2.70514 2.70715 2.71605 2.72824 2.73706 Alpha virt. eigenvalues -- 2.74804 2.75512 2.76341 2.77063 2.77813 Alpha virt. eigenvalues -- 2.78384 2.79235 2.79636 2.80520 2.82109 Alpha virt. eigenvalues -- 2.83546 2.84563 2.85147 2.85717 2.86009 Alpha virt. eigenvalues -- 2.87312 2.87861 2.88499 2.89802 2.90630 Alpha virt. eigenvalues -- 2.91949 2.92496 2.93348 2.94155 2.95346 Alpha virt. eigenvalues -- 2.95735 2.96583 2.98133 2.99570 3.00695 Alpha virt. eigenvalues -- 3.01236 3.02638 3.03330 3.03734 3.04544 Alpha virt. eigenvalues -- 3.05520 3.06395 3.07289 3.07662 3.08826 Alpha virt. eigenvalues -- 3.09752 3.10056 3.10412 3.12521 3.13053 Alpha virt. eigenvalues -- 3.13659 3.14502 3.14789 3.15448 3.16237 Alpha virt. eigenvalues -- 3.17724 3.18325 3.19348 3.20435 3.21632 Alpha virt. eigenvalues -- 3.22756 3.23442 3.24582 3.25627 3.26319 Alpha virt. eigenvalues -- 3.26630 3.27792 3.28771 3.29975 3.30274 Alpha virt. eigenvalues -- 3.31169 3.32429 3.33092 3.33598 3.33972 Alpha virt. eigenvalues -- 3.35387 3.36221 3.38245 3.39796 3.40612 Alpha virt. eigenvalues -- 3.41363 3.42519 3.43989 3.44352 3.45011 Alpha virt. eigenvalues -- 3.45891 3.46472 3.47369 3.48013 3.49284 Alpha virt. eigenvalues -- 3.50299 3.51007 3.52878 3.54670 3.55203 Alpha virt. eigenvalues -- 3.57697 3.58464 3.58982 3.60510 3.62112 Alpha virt. eigenvalues -- 3.62953 3.64684 3.65759 3.67667 3.69079 Alpha virt. eigenvalues -- 3.69449 3.70089 3.71492 3.73034 3.73390 Alpha virt. eigenvalues -- 3.74804 3.75737 3.77718 3.78205 3.79412 Alpha virt. eigenvalues -- 3.80245 3.81311 3.82200 3.84284 3.85355 Alpha virt. eigenvalues -- 3.85726 3.86422 3.87583 3.88735 3.89855 Alpha virt. eigenvalues -- 3.91044 3.91464 3.93190 3.93873 3.94126 Alpha virt. eigenvalues -- 3.95267 3.95760 3.97527 3.98622 3.99408 Alpha virt. eigenvalues -- 4.00033 4.01529 4.01679 4.03792 4.04585 Alpha virt. eigenvalues -- 4.05962 4.06444 4.07492 4.09044 4.10220 Alpha virt. eigenvalues -- 4.10333 4.11106 4.12614 4.13893 4.15027 Alpha virt. eigenvalues -- 4.15317 4.15561 4.17213 4.17887 4.18770 Alpha virt. eigenvalues -- 4.21026 4.21798 4.22897 4.24065 4.24794 Alpha virt. eigenvalues -- 4.25732 4.27175 4.29124 4.29651 4.30162 Alpha virt. eigenvalues -- 4.31454 4.32125 4.33289 4.35295 4.35936 Alpha virt. eigenvalues -- 4.38953 4.38981 4.41676 4.43133 4.43946 Alpha virt. eigenvalues -- 4.47088 4.47701 4.48461 4.49374 4.49666 Alpha virt. eigenvalues -- 4.51251 4.53275 4.55317 4.57124 4.58655 Alpha virt. eigenvalues -- 4.60269 4.61037 4.62263 4.62593 4.63464 Alpha virt. eigenvalues -- 4.65625 4.65711 4.67705 4.69723 4.70839 Alpha virt. eigenvalues -- 4.71874 4.73901 4.74262 4.74672 4.75438 Alpha virt. eigenvalues -- 4.76313 4.78221 4.78620 4.80287 4.81658 Alpha virt. eigenvalues -- 4.83311 4.85381 4.86122 4.88076 4.89943 Alpha virt. eigenvalues -- 4.90235 4.91561 4.92061 4.95289 4.96811 Alpha virt. eigenvalues -- 4.97554 4.99398 5.02142 5.03599 5.03835 Alpha virt. eigenvalues -- 5.05238 5.06405 5.06917 5.07848 5.08744 Alpha virt. eigenvalues -- 5.09499 5.10561 5.11405 5.12375 5.13267 Alpha virt. eigenvalues -- 5.13518 5.14970 5.16286 5.17314 5.18096 Alpha virt. eigenvalues -- 5.19652 5.20704 5.22480 5.22708 5.24633 Alpha virt. eigenvalues -- 5.24898 5.27525 5.29238 5.30682 5.30937 Alpha virt. eigenvalues -- 5.33312 5.34018 5.35391 5.36383 5.38987 Alpha virt. eigenvalues -- 5.39180 5.40075 5.40968 5.42076 5.43793 Alpha virt. eigenvalues -- 5.45250 5.47825 5.48314 5.50908 5.52377 Alpha virt. eigenvalues -- 5.55885 5.58212 5.59989 5.61948 5.65176 Alpha virt. eigenvalues -- 5.65582 5.66992 5.68375 5.70833 5.71627 Alpha virt. eigenvalues -- 5.73121 5.74442 5.75542 5.80783 5.82407 Alpha virt. eigenvalues -- 5.87486 5.91003 5.92139 5.96559 5.97619 Alpha virt. eigenvalues -- 6.12178 6.14926 6.21149 6.25827 6.26054 Alpha virt. eigenvalues -- 6.31012 6.34022 6.35520 6.35936 6.38524 Alpha virt. eigenvalues -- 6.39674 6.40247 6.41290 6.42992 6.43390 Alpha virt. eigenvalues -- 6.44628 6.49570 6.56532 6.71394 6.79479 Alpha virt. eigenvalues -- 6.81448 6.83067 6.83166 6.85151 6.85797 Alpha virt. eigenvalues -- 6.87902 6.91924 6.91984 7.05803 7.09234 Alpha virt. eigenvalues -- 7.10435 7.11225 7.25655 7.26225 7.37824 Alpha virt. eigenvalues -- 7.42475 7.43176 7.44226 7.51471 7.54267 Alpha virt. eigenvalues -- 22.69809 22.96729 23.01781 23.05738 23.17654 Alpha virt. eigenvalues -- 23.20399 23.26872 23.39695 23.48133 23.66972 Alpha virt. eigenvalues -- 23.93880 32.53384 32.55664 43.90008 44.01423 Alpha virt. eigenvalues -- 44.06100 44.07769 44.12915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231989 0.232903 0.211782 0.442382 -0.037184 -0.028605 2 C 0.232903 5.102018 0.146742 -0.041001 0.441926 -0.022197 3 C 0.211782 0.146742 5.597434 -0.025445 -0.053055 0.425674 4 H 0.442382 -0.041001 -0.025445 0.528591 0.002190 -0.006766 5 H -0.037184 0.441926 -0.053055 0.002190 0.546038 0.003037 6 H -0.028605 -0.022197 0.425674 -0.006766 0.003037 0.531368 7 C -0.008889 -0.007958 0.167374 -0.000313 -0.000654 -0.016186 8 H 0.006182 0.012188 -0.151817 -0.000261 0.002026 -0.000468 9 O -0.008703 0.007974 -0.170050 -0.000153 0.016612 0.005112 10 C -0.033869 0.299310 -0.030115 -0.002805 -0.024872 -0.004743 11 H 0.010152 -0.045235 -0.005130 -0.000065 -0.003218 0.001177 12 H -0.005455 -0.045488 0.009514 0.000770 -0.002983 -0.000090 13 H -0.006860 -0.030311 -0.008106 0.002043 0.005127 0.001941 14 C 0.299944 -0.061363 -0.016543 -0.024795 -0.002184 0.001536 15 C -0.136462 0.022294 -0.013343 0.000720 -0.000989 0.000431 16 C -0.111465 -0.015093 -0.010052 -0.000120 0.006720 -0.000385 17 C 0.019845 -0.004896 0.006187 -0.000117 -0.000418 -0.000062 18 C 0.015568 -0.003896 0.003666 -0.000655 -0.001044 -0.000040 19 H -0.006942 -0.000148 0.000104 0.000602 -0.001146 -0.000059 20 C -0.007787 0.001548 -0.001222 0.000081 0.000207 0.000028 21 H -0.000143 -0.000045 0.000024 0.000002 0.000000 -0.000001 22 H -0.000295 -0.000044 0.000046 0.000015 0.000024 -0.000000 23 N 0.003309 0.000645 0.004525 -0.002711 0.000129 0.000426 24 O -0.001008 0.000219 -0.001547 0.000134 0.000000 -0.000068 25 O -0.008376 0.005439 -0.002307 0.003813 -0.000097 0.001656 26 N 0.000005 0.000002 0.000002 0.000001 0.000000 0.000000 27 O -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 O -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.008889 0.006182 -0.008703 -0.033869 0.010152 -0.005455 2 C -0.007958 0.012188 0.007974 0.299310 -0.045235 -0.045488 3 C 0.167374 -0.151817 -0.170050 -0.030115 -0.005130 0.009514 4 H -0.000313 -0.000261 -0.000153 -0.002805 -0.000065 0.000770 5 H -0.000654 0.002026 0.016612 -0.024872 -0.003218 -0.002983 6 H -0.016186 -0.000468 0.005112 -0.004743 0.001177 -0.000090 7 C 4.660919 0.482086 0.636495 0.000718 0.000450 -0.000226 8 H 0.482086 0.585584 -0.041790 -0.000258 -0.000065 0.000021 9 O 0.636495 -0.041790 7.886949 -0.000292 0.000064 0.000018 10 C 0.000718 -0.000258 -0.000292 4.791523 0.416567 0.416804 11 H 0.000450 -0.000065 0.000064 0.416567 0.580937 -0.023674 12 H -0.000226 0.000021 0.000018 0.416804 -0.023674 0.584637 13 H -0.000405 -0.000037 -0.000031 0.412983 -0.024606 -0.024506 14 C -0.021465 0.000253 -0.006827 0.003338 -0.000841 0.000385 15 C -0.005051 -0.001033 0.006382 -0.001557 0.000069 0.000104 16 C 0.002685 0.000954 0.016441 0.002243 -0.000164 -0.000310 17 C -0.000570 -0.000323 0.000574 0.000038 0.000000 0.000006 18 C -0.000431 -0.000115 -0.002703 0.000134 -0.000002 -0.000049 19 H 0.000064 0.000002 -0.000126 -0.000074 -0.000009 0.000354 20 C -0.000153 0.000072 0.000358 -0.000002 -0.000001 -0.000001 21 H 0.000033 -0.000005 0.000059 -0.000000 0.000000 0.000000 22 H 0.000002 -0.000001 -0.000026 -0.000001 -0.000000 -0.000001 23 N -0.000350 -0.000048 -0.001411 -0.000013 -0.000000 -0.000005 24 O 0.002609 0.000113 -0.000287 -0.000000 0.000000 -0.000000 25 O 0.001108 0.000069 0.000171 -0.000328 0.000004 0.000001 26 N -0.000000 -0.000000 -0.000004 -0.000000 0.000000 -0.000000 27 O -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 28 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.006860 0.299944 -0.136462 -0.111465 0.019845 0.015568 2 C -0.030311 -0.061363 0.022294 -0.015093 -0.004896 -0.003896 3 C -0.008106 -0.016543 -0.013343 -0.010052 0.006187 0.003666 4 H 0.002043 -0.024795 0.000720 -0.000120 -0.000117 -0.000655 5 H 0.005127 -0.002184 -0.000989 0.006720 -0.000418 -0.001044 6 H 0.001941 0.001536 0.000431 -0.000385 -0.000062 -0.000040 7 C -0.000405 -0.021465 -0.005051 0.002685 -0.000570 -0.000431 8 H -0.000037 0.000253 -0.001033 0.000954 -0.000323 -0.000115 9 O -0.000031 -0.006827 0.006382 0.016441 0.000574 -0.002703 10 C 0.412983 0.003338 -0.001557 0.002243 0.000038 0.000134 11 H -0.024606 -0.000841 0.000069 -0.000164 0.000000 -0.000002 12 H -0.024506 0.000385 0.000104 -0.000310 0.000006 -0.000049 13 H 0.592376 0.001892 -0.000098 0.000088 -0.000007 -0.000007 14 C 0.001892 5.255613 0.217327 0.356752 0.089754 0.039158 15 C -0.000098 0.217327 5.694439 0.060136 0.163131 -0.140937 16 C 0.000088 0.356752 0.060136 5.149549 -0.194913 0.371804 17 C -0.000007 0.089754 0.163131 -0.194913 5.322797 0.017826 18 C -0.000007 0.039158 -0.140937 0.371804 0.017826 5.124184 19 H 0.000007 -0.034193 0.004243 0.421516 0.000828 -0.026525 20 C 0.000002 -0.113267 0.067900 0.043402 0.242175 0.302611 21 H -0.000000 0.009621 -0.028365 -0.002185 0.388727 0.004794 22 H 0.000000 0.005907 -0.000784 -0.019114 0.005454 0.402803 23 N 0.000018 -0.008446 0.258861 0.005268 -0.033399 0.000852 24 O -0.000000 0.003556 -0.117101 -0.001730 0.024870 0.001135 25 O -0.000031 -0.012761 -0.068868 -0.001602 0.008493 0.000313 26 N 0.000000 -0.000697 0.007052 0.005763 -0.047185 -0.050883 27 O -0.000000 0.001494 -0.003629 -0.004989 0.019401 0.046010 28 O -0.000000 0.001368 -0.009343 -0.002679 0.032456 0.023128 19 20 21 22 23 24 1 C -0.006942 -0.007787 -0.000143 -0.000295 0.003309 -0.001008 2 C -0.000148 0.001548 -0.000045 -0.000044 0.000645 0.000219 3 C 0.000104 -0.001222 0.000024 0.000046 0.004525 -0.001547 4 H 0.000602 0.000081 0.000002 0.000015 -0.002711 0.000134 5 H -0.001146 0.000207 0.000000 0.000024 0.000129 0.000000 6 H -0.000059 0.000028 -0.000001 -0.000000 0.000426 -0.000068 7 C 0.000064 -0.000153 0.000033 0.000002 -0.000350 0.002609 8 H 0.000002 0.000072 -0.000005 -0.000001 -0.000048 0.000113 9 O -0.000126 0.000358 0.000059 -0.000026 -0.001411 -0.000287 10 C -0.000074 -0.000002 -0.000000 -0.000001 -0.000013 -0.000000 11 H -0.000009 -0.000001 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000354 -0.000001 0.000000 -0.000001 -0.000005 -0.000000 13 H 0.000007 0.000002 -0.000000 0.000000 0.000018 -0.000000 14 C -0.034193 -0.113267 0.009621 0.005907 -0.008446 0.003556 15 C 0.004243 0.067900 -0.028365 -0.000784 0.258861 -0.117101 16 C 0.421516 0.043402 -0.002185 -0.019114 0.005268 -0.001730 17 C 0.000828 0.242175 0.388727 0.005454 -0.033399 0.024870 18 C -0.026525 0.302611 0.004794 0.402803 0.000852 0.001135 19 H 0.473149 0.008431 0.000049 -0.002706 -0.000223 0.000012 20 C 0.008431 5.383423 -0.019197 -0.030288 0.006442 -0.011065 21 H 0.000049 -0.019197 0.429273 -0.000207 -0.002460 0.021340 22 H -0.002706 -0.030288 -0.000207 0.442023 0.000017 0.000006 23 N -0.000223 0.006442 -0.002460 0.000017 5.574229 0.378742 24 O 0.000012 -0.011065 0.021340 0.000006 0.378742 8.136740 25 O -0.000004 -0.003104 0.000870 0.000002 0.356876 -0.113030 26 N -0.000183 0.396230 -0.006455 -0.005559 -0.000095 0.000067 27 O -0.000118 -0.157118 0.001308 0.024543 0.000003 0.000000 28 O 0.000005 -0.145132 0.025472 0.001085 0.000023 -0.000035 25 26 27 28 1 C -0.008376 0.000005 -0.000003 -0.000001 2 C 0.005439 0.000002 -0.000000 -0.000000 3 C -0.002307 0.000002 0.000000 0.000000 4 H 0.003813 0.000001 -0.000000 -0.000000 5 H -0.000097 0.000000 0.000000 0.000000 6 H 0.001656 0.000000 0.000000 0.000000 7 C 0.001108 -0.000000 -0.000001 -0.000000 8 H 0.000069 -0.000000 -0.000000 0.000000 9 O 0.000171 -0.000004 -0.000000 0.000000 10 C -0.000328 -0.000000 0.000000 0.000000 11 H 0.000004 0.000000 0.000000 -0.000000 12 H 0.000001 -0.000000 0.000000 0.000000 13 H -0.000031 0.000000 -0.000000 -0.000000 14 C -0.012761 -0.000697 0.001494 0.001368 15 C -0.068868 0.007052 -0.003629 -0.009343 16 C -0.001602 0.005763 -0.004989 -0.002679 17 C 0.008493 -0.047185 0.019401 0.032456 18 C 0.000313 -0.050883 0.046010 0.023128 19 H -0.000004 -0.000183 -0.000118 0.000005 20 C -0.003104 0.396230 -0.157118 -0.145132 21 H 0.000870 -0.006455 0.001308 0.025472 22 H 0.000002 -0.005559 0.024543 0.001085 23 N 0.356876 -0.000095 0.000003 0.000023 24 O -0.113030 0.000067 0.000000 -0.000035 25 O 8.152887 0.000007 -0.000000 -0.000001 26 N 0.000007 5.474917 0.393121 0.394478 27 O -0.000000 0.393121 8.131864 -0.125799 28 O -0.000001 0.394478 -0.125799 8.129997 Mulliken charges: 1 1 C -0.072013 2 C 0.004466 3 C -0.084343 4 H 0.123862 5 H 0.103809 6 H 0.107287 7 C 0.108108 8 H 0.106670 9 O -0.344806 10 C -0.244728 11 H 0.093589 12 H 0.090176 13 H 0.078526 14 C 0.015484 15 C 0.024472 16 C -0.078520 17 C -0.060670 18 C -0.126702 19 H 0.163089 20 C 0.035428 21 H 0.177490 22 H 0.177100 23 N 0.458794 24 O -0.323673 25 O -0.321201 26 N 0.439418 27 O -0.326088 28 O -0.325024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051848 2 C 0.108275 3 C 0.022944 7 C 0.214778 9 O -0.344806 10 C 0.017563 14 C 0.015484 15 C 0.024472 16 C 0.084570 17 C 0.116821 18 C 0.050398 20 C 0.035428 23 N 0.458794 24 O -0.323673 25 O -0.321201 26 N 0.439418 27 O -0.326088 28 O -0.325024 Electronic spatial extent (au): = 4623.1381 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7261 Y= -4.1930 Z= -2.7096 Tot= 8.3764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6582 YY= -108.1242 ZZ= -107.9476 XY= -5.6837 XZ= 2.4510 YZ= 3.6917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4148 YY= 1.1191 ZZ= 1.2957 XY= -5.6837 XZ= 2.4510 YZ= 3.6917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.8023 YYY= -39.3069 ZZZ= -12.0495 XYY= 4.3573 XXY= 15.3529 XXZ= -3.0478 XZZ= -10.6949 YZZ= 6.7322 YYZ= 4.0133 XYZ= 10.2504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4455.9730 YYYY= -1465.5382 ZZZZ= -578.8189 XXXY= -67.4042 XXXZ= 57.1350 YYYX= -17.8293 YYYZ= 4.5724 ZZZX= -17.4279 ZZZY= -2.4264 XXYY= -921.9933 XXZZ= -715.6235 YYZZ= -321.6197 XXYZ= 23.1024 YYXZ= 23.9593 ZZXY= 12.0307 N-N= 1.323286549267D+03 E-N=-4.775356722380D+03 KE= 9.068670275161D+02 1\1\GINC-AX4\FOpt\RB3LYP\def2TZVPP\C11H10N2O5\ROOT\25-Aug-2018\0\\# op t freq(vcd) b3lyp/def2tzvpp scrf=(cpcm,solvent=chloroform) empiricaldi spersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver=10\\4a\\0 ,1\C,1.9622494754,-0.365183213,-0.6898223759\C,2.8541573745,-1.3398260 044,-0.0246541051\C,2.9331135246,0.1286420632,0.3904528844\H,2.2591296 704,-0.0383583354,-1.6771078684\H,2.3861784282,-1.9543688863,0.7346543 514\H,3.7777735448,0.6997459695,0.0333027938\C,2.4286385792,0.51368334 44,1.7164582376\H,2.9857236131,1.3280060384,2.2119680276\O,1.473596978 2,0.0034448783,2.2657436115\C,4.00789513,-1.969047179,-0.7576656979\H, 4.7979162928,-2.2610011101,-0.0654286695\H,3.6784299659,-2.861736134,- 1.2916384855\H,4.4322121802,-1.2788073014,-1.4873672108\C,0.4892862573 ,-0.3731477002,-0.4828758321\C,-0.3020413165,0.780665501,-0.4045490411 \C,-0.1763686143,-1.5958046767,-0.3665425012\C,-1.670253372,0.73952415 25,-0.2002702667\C,-1.5453622349,-1.6742870548,-0.1895082786\H,0.40262 74201,-2.5053168933,-0.4161165035\C,-2.2758972704,-0.49763793,-0.10691 30542\H,-2.2439745778,1.6474154033,-0.1225453279\H,-2.0450362096,-2.62 6529473,-0.1121539823\N,0.2911231979,2.1212701832,-0.5152645984\O,-0.2 432622026,3.0284064377,0.1041997763\O,1.2743476847,2.2569618677,-1.227 1486552\N,-3.7301220749,-0.5608974405,0.086305744\O,-4.2427236116,-1.6 661065159,0.1786537471\O,-4.3457718328,0.4925870088,0.1437252808\\Vers ion=ES64L-G16RevA.03\State=1-A\HF=-911.0204204\RMSD=4.958e-11\RMSF=1.4 33e-05\Dipole=2.6513888,-1.6518584,-1.0498008\Quadrupole=-1.8062122,0. 8458854,0.9603267,-4.2321942,1.8234981,2.7286606\PG=C01 [X(C11H10N2O5) ]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 2 days 7 hours 23 minutes 7.4 seconds. Elapsed time: 0 days 0 hours 54 minutes 37.9 seconds. File lengths (MBytes): RWF= 335 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 25 13:33:56 2018. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,27=14,30=1,36=2,70=2,71=2,74=-5,75=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 10/15=4,46=1,87=14/2; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,46=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -- 4a -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,1.9622494754,-0.365183213,-0.6898223759 C,0,2.8541573745,-1.3398260044,-0.0246541051 C,0,2.9331135246,0.1286420632,0.3904528844 H,0,2.2591296704,-0.0383583354,-1.6771078684 H,0,2.3861784282,-1.9543688863,0.7346543514 H,0,3.7777735448,0.6997459695,0.0333027938 C,0,2.4286385792,0.5136833444,1.7164582376 H,0,2.9857236131,1.3280060384,2.2119680276 O,0,1.4735969782,0.0034448783,2.2657436115 C,0,4.00789513,-1.969047179,-0.7576656979 H,0,4.7979162928,-2.2610011101,-0.0654286695 H,0,3.6784299659,-2.861736134,-1.2916384855 H,0,4.4322121802,-1.2788073014,-1.4873672108 C,0,0.4892862573,-0.3731477002,-0.4828758321 C,0,-0.3020413165,0.780665501,-0.4045490411 C,0,-0.1763686143,-1.5958046767,-0.3665425012 C,0,-1.670253372,0.7395241525,-0.2002702667 C,0,-1.5453622349,-1.6742870548,-0.1895082786 H,0,0.4026274201,-2.5053168933,-0.4161165035 C,0,-2.2758972704,-0.49763793,-0.1069130542 H,0,-2.2439745778,1.6474154033,-0.1225453279 H,0,-2.0450362096,-2.626529473,-0.1121539823 N,0,0.2911231979,2.1212701832,-0.5152645984 O,0,-0.2432622026,3.0284064377,0.1041997763 O,0,1.2743476847,2.2569618677,-1.2271486552 N,0,-3.7301220749,-0.5608974405,0.086305744 O,0,-4.2427236116,-1.6661065159,0.1786537471 O,0,-4.3457718328,0.4925870088,0.1437252808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4791 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5341 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5281 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.5048 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.47 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1041 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.2142 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0911 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.4013 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.397 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.384 calculate D2E/DX2 analytically ! ! R18 R(15,23) 1.4701 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.3826 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0793 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.3806 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.0768 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.3874 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0782 calculate D2E/DX2 analytically ! ! R25 R(20,26) 1.4684 calculate D2E/DX2 analytically ! ! R26 R(23,24) 1.2216 calculate D2E/DX2 analytically ! ! R27 R(23,25) 1.2214 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.2218 calculate D2E/DX2 analytically ! ! R29 R(26,28) 1.2215 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.0745 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 111.8283 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 122.0357 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 113.6065 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 115.377 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 121.2513 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 112.156 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 119.6407 calculate D2E/DX2 analytically ! ! A10 A(5,2,10) 115.8173 calculate D2E/DX2 analytically ! ! A11 A(1,3,6) 115.6051 calculate D2E/DX2 analytically ! ! A12 A(1,3,7) 120.1534 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 117.2971 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 118.6213 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 115.3429 calculate D2E/DX2 analytically ! ! A16 A(3,7,8) 115.1414 calculate D2E/DX2 analytically ! ! A17 A(3,7,9) 124.6064 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 120.2521 calculate D2E/DX2 analytically ! ! A19 A(2,10,11) 110.9945 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 110.4249 calculate D2E/DX2 analytically ! ! A21 A(2,10,13) 111.0791 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.0861 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.2069 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 107.9328 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 124.2344 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 119.2178 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 116.5457 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 122.8232 calculate D2E/DX2 analytically ! ! A29 A(14,15,23) 121.2507 calculate D2E/DX2 analytically ! ! A30 A(17,15,23) 115.9188 calculate D2E/DX2 analytically ! ! A31 A(14,16,18) 122.1506 calculate D2E/DX2 analytically ! ! A32 A(14,16,19) 118.5607 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 119.2887 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 118.0535 calculate D2E/DX2 analytically ! ! A35 A(15,17,21) 120.8189 calculate D2E/DX2 analytically ! ! A36 A(20,17,21) 121.1267 calculate D2E/DX2 analytically ! ! A37 A(16,18,20) 118.7393 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 121.2119 calculate D2E/DX2 analytically ! ! A39 A(20,18,22) 120.0484 calculate D2E/DX2 analytically ! ! A40 A(17,20,18) 121.6647 calculate D2E/DX2 analytically ! ! A41 A(17,20,26) 118.8132 calculate D2E/DX2 analytically ! ! A42 A(18,20,26) 119.522 calculate D2E/DX2 analytically ! ! A43 A(15,23,24) 117.5472 calculate D2E/DX2 analytically ! ! A44 A(15,23,25) 118.0329 calculate D2E/DX2 analytically ! ! A45 A(24,23,25) 124.4164 calculate D2E/DX2 analytically ! ! A46 A(20,26,27) 117.673 calculate D2E/DX2 analytically ! ! A47 A(20,26,28) 117.9157 calculate D2E/DX2 analytically ! ! A48 A(27,26,28) 124.4113 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -156.0218 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -7.6272 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -9.0827 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 139.3119 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,6) -1.5434 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,7) 144.2813 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,6) -140.9644 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,7) 4.8602 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 142.9601 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -37.5875 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 69.4994 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -111.0481 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,15) -69.2766 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) 110.1758 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,6) 147.8098 calculate D2E/DX2 analytically ! ! D16 D(5,2,3,7) 1.6754 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,6) 7.2109 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) -138.9236 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,11) 153.3055 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,12) -86.8442 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,13) 32.8689 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,11) 80.7974 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,12) -159.3523 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,13) -39.6392 calculate D2E/DX2 analytically ! ! D25 D(5,2,10,11) -58.43 calculate D2E/DX2 analytically ! ! D26 D(5,2,10,12) 61.4203 calculate D2E/DX2 analytically ! ! D27 D(5,2,10,13) -178.8666 calculate D2E/DX2 analytically ! ! D28 D(1,3,7,8) -147.3894 calculate D2E/DX2 analytically ! ! D29 D(1,3,7,9) 32.5673 calculate D2E/DX2 analytically ! ! D30 D(2,3,7,8) 145.2954 calculate D2E/DX2 analytically ! ! D31 D(2,3,7,9) -34.7478 calculate D2E/DX2 analytically ! ! D32 D(6,3,7,8) -1.4801 calculate D2E/DX2 analytically ! ! D33 D(6,3,7,9) 178.4767 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,17) -179.4591 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,23) -0.4766 calculate D2E/DX2 analytically ! ! D36 D(16,14,15,17) 1.0752 calculate D2E/DX2 analytically ! ! D37 D(16,14,15,23) -179.9424 calculate D2E/DX2 analytically ! ! D38 D(1,14,16,18) -179.1938 calculate D2E/DX2 analytically ! ! D39 D(1,14,16,19) 0.8795 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,18) 0.3001 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,19) -179.6266 calculate D2E/DX2 analytically ! ! D42 D(14,15,17,20) -1.7803 calculate D2E/DX2 analytically ! ! D43 D(14,15,17,21) 178.5695 calculate D2E/DX2 analytically ! ! D44 D(23,15,17,20) 179.1869 calculate D2E/DX2 analytically ! ! D45 D(23,15,17,21) -0.4633 calculate D2E/DX2 analytically ! ! D46 D(14,15,23,24) -148.591 calculate D2E/DX2 analytically ! ! D47 D(14,15,23,25) 32.0632 calculate D2E/DX2 analytically ! ! D48 D(17,15,23,24) 30.4583 calculate D2E/DX2 analytically ! ! D49 D(17,15,23,25) -148.8875 calculate D2E/DX2 analytically ! ! D50 D(14,16,18,20) -0.8989 calculate D2E/DX2 analytically ! ! D51 D(14,16,18,22) 179.3314 calculate D2E/DX2 analytically ! ! D52 D(19,16,18,20) 179.0273 calculate D2E/DX2 analytically ! ! D53 D(19,16,18,22) -0.7424 calculate D2E/DX2 analytically ! ! D54 D(15,17,20,18) 1.1322 calculate D2E/DX2 analytically ! ! D55 D(15,17,20,26) -178.9451 calculate D2E/DX2 analytically ! ! D56 D(21,17,20,18) -179.2187 calculate D2E/DX2 analytically ! ! D57 D(21,17,20,26) 0.704 calculate D2E/DX2 analytically ! ! D58 D(16,18,20,17) 0.1605 calculate D2E/DX2 analytically ! ! D59 D(16,18,20,26) -179.7617 calculate D2E/DX2 analytically ! ! D60 D(22,18,20,17) 179.9329 calculate D2E/DX2 analytically ! ! D61 D(22,18,20,26) 0.0108 calculate D2E/DX2 analytically ! ! D62 D(17,20,26,27) -179.3326 calculate D2E/DX2 analytically ! ! D63 D(17,20,26,28) 0.6779 calculate D2E/DX2 analytically ! ! D64 D(18,20,26,27) 0.5918 calculate D2E/DX2 analytically ! ! D65 D(18,20,26,28) -179.3977 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 1.962249 -0.365183 -0.689822 2 6 0 2.854157 -1.339826 -0.024654 3 6 0 2.933114 0.128642 0.390453 4 1 0 2.259130 -0.038358 -1.677108 5 1 0 2.386178 -1.954369 0.734654 6 1 0 3.777774 0.699746 0.033303 7 6 0 2.428639 0.513683 1.716458 8 1 0 2.985724 1.328006 2.211968 9 8 0 1.473597 0.003445 2.265744 10 6 0 4.007895 -1.969047 -0.757666 11 1 0 4.797916 -2.261001 -0.065429 12 1 0 3.678430 -2.861736 -1.291638 13 1 0 4.432212 -1.278807 -1.487367 14 6 0 0.489286 -0.373148 -0.482876 15 6 0 -0.302041 0.780666 -0.404549 16 6 0 -0.176369 -1.595805 -0.366543 17 6 0 -1.670253 0.739524 -0.200270 18 6 0 -1.545362 -1.674287 -0.189508 19 1 0 0.402627 -2.505317 -0.416117 20 6 0 -2.275897 -0.497638 -0.106913 21 1 0 -2.243975 1.647415 -0.122545 22 1 0 -2.045036 -2.626529 -0.112154 23 7 0 0.291123 2.121270 -0.515265 24 8 0 -0.243262 3.028406 0.104200 25 8 0 1.274348 2.256962 -1.227149 26 7 0 -3.730122 -0.560897 0.086306 27 8 0 -4.242724 -1.666107 0.178654 28 8 0 -4.345772 0.492587 0.143725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479147 0.000000 3 C 1.534091 1.528053 0.000000 4 H 1.081520 2.185973 2.181044 0.000000 5 H 2.175859 1.083151 2.180951 3.082829 0.000000 6 H 2.225559 2.239705 1.080355 2.403452 3.077784 7 C 2.603865 2.578378 1.470048 3.442350 2.656506 8 H 3.512090 3.483836 2.181550 4.185666 3.649095 9 O 3.018284 2.992699 2.379617 4.020558 2.647654 10 C 2.600317 1.504771 2.621761 2.762447 2.203906 11 H 3.467708 2.151377 3.065243 3.739397 2.559421 12 H 3.088727 2.144967 3.511024 3.183467 2.568870 13 H 2.751636 2.152559 2.784676 2.509383 3.095160 14 C 1.487451 2.595583 2.643253 2.161162 2.753333 15 C 2.553696 3.821308 3.394612 2.974862 4.000590 16 C 2.488499 3.060474 3.635332 3.174094 2.812090 17 C 3.828200 4.982452 4.681145 4.269216 4.958405 18 C 3.777222 4.415293 4.862474 4.400383 4.048399 19 H 2.662237 2.742556 3.740542 3.335054 2.358451 20 C 4.280095 5.199376 5.270047 4.821091 4.956334 21 H 4.697305 5.909665 5.419602 5.053360 5.928403 22 H 4.637427 5.066099 5.711879 5.260566 4.561200 23 N 3.000931 4.334631 3.430890 3.144348 4.749988 24 O 4.124464 5.356498 4.310445 4.340515 5.669169 25 O 2.763616 4.108366 3.146090 2.537864 4.777044 26 N 5.748371 6.631122 6.705720 6.265286 6.306445 27 O 6.399089 7.107286 7.399907 6.954676 6.658421 28 O 6.420413 7.431357 7.292153 6.871831 7.187207 6 7 8 9 10 6 H 0.000000 7 C 2.165132 0.000000 8 H 2.401798 1.104081 0.000000 9 O 3.282965 1.214151 2.010940 0.000000 10 C 2.793035 3.844384 4.553473 4.410714 0.000000 11 H 3.133123 4.060477 4.620774 4.648998 1.090212 12 H 3.801249 4.690851 5.505365 5.072033 1.091131 13 H 2.579806 4.182323 4.751093 4.948072 1.090385 14 C 3.497383 3.063434 4.048247 2.943739 3.873372 15 C 4.104041 3.467934 4.237351 3.299610 5.124565 16 C 4.589626 3.946504 5.019583 3.494126 4.219046 17 C 5.453177 4.530537 5.276678 4.062860 6.315728 18 C 5.832791 4.920631 5.942356 4.237589 5.590023 19 H 4.676111 4.215087 5.317291 3.825341 3.660901 20 C 6.172546 5.145883 6.032814 4.465343 6.486491 21 H 6.097853 5.147873 5.736002 4.714541 7.250383 22 H 6.707487 5.763551 6.807969 4.995192 6.122658 23 N 3.805048 3.483374 3.915091 3.690181 5.532074 24 O 4.647194 4.007775 4.214309 4.095152 6.617378 25 O 3.206369 3.610572 3.952125 4.161530 5.054884 26 N 7.613181 6.460840 7.293078 5.669843 7.910252 27 O 8.363418 7.184943 8.083905 6.310283 8.309102 28 O 8.126937 6.954608 7.663314 6.213475 8.755336 11 12 13 14 15 11 H 0.000000 12 H 1.765707 0.000000 13 H 1.766452 1.764132 0.000000 14 C 4.722557 4.125264 4.168439 0.000000 15 C 5.947798 5.467922 5.275138 1.401292 0.000000 16 C 5.027590 4.161473 4.753499 1.396968 2.380094 17 C 7.131518 6.539769 6.555179 2.445714 1.383989 18 C 6.371563 5.469253 6.129620 2.432863 2.760232 19 H 4.416020 3.409466 4.346200 2.134974 3.360710 20 C 7.290405 6.515101 6.893084 2.793400 2.370391 21 H 8.054018 7.534859 7.415995 3.418074 2.145201 22 H 6.852868 5.848467 6.757390 3.411445 3.838294 23 N 6.302209 6.075110 5.445560 2.502486 1.470144 24 O 7.308905 7.212615 6.553262 3.528719 2.305346 25 O 5.846120 5.655514 4.747787 2.843895 2.311087 26 N 8.697173 7.879038 8.343593 4.261763 3.713821 27 O 9.063479 8.144689 8.841953 4.949877 4.675018 28 O 9.551598 8.814736 9.102269 4.951759 4.090886 16 17 18 19 20 16 C 0.000000 17 C 2.777247 0.000000 18 C 1.382622 2.417064 0.000000 19 H 1.079308 3.856477 2.129936 0.000000 20 C 2.383568 1.380612 1.387446 3.361678 0.000000 21 H 3.853960 1.076784 3.395033 4.933140 2.145348 22 H 2.149192 3.388000 1.078157 2.469442 2.141379 23 N 3.749308 2.419802 4.229072 4.628992 3.689854 24 O 4.648591 2.714404 4.888461 5.595534 4.075434 25 O 4.205833 3.468108 4.947947 4.908866 4.631089 26 N 3.728977 2.452811 2.467567 4.594868 1.468368 27 O 4.103343 3.542350 2.722383 4.757868 2.305488 28 O 4.691021 2.708821 3.556499 5.643416 2.308191 21 22 23 24 25 21 H 0.000000 22 H 4.278585 0.000000 23 N 2.608733 5.306764 0.000000 24 O 2.441598 5.938981 1.221556 0.000000 25 O 3.737685 6.009161 1.221442 2.161193 0.000000 26 N 2.670000 2.673151 4.870967 5.004160 5.891537 27 O 3.881385 2.415949 5.948236 6.167632 6.914103 28 O 2.412899 3.884295 4.958596 4.823124 6.047980 26 27 28 26 N 0.000000 27 O 1.221792 0.000000 28 O 1.221536 2.161434 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959855 -0.364469 -0.697738 2 6 0 2.854001 -1.341705 -0.039415 3 6 0 2.935368 0.125359 0.380166 4 1 0 2.252854 -0.034555 -1.685156 5 1 0 2.388831 -1.958508 0.719787 6 1 0 3.778839 0.697228 0.021433 7 6 0 2.436508 0.506297 1.709476 8 1 0 2.996011 1.318730 2.205363 9 8 0 1.483472 -0.005284 2.260992 10 6 0 4.004425 -1.969071 -0.779194 11 1 0 4.797128 -2.263663 -0.091154 12 1 0 3.672344 -2.859851 -1.314732 13 1 0 4.426090 -1.276648 -1.508364 14 6 0 0.487746 -0.372413 -0.484795 15 6 0 -0.302692 0.781512 -0.399458 16 6 0 -0.178022 -1.595129 -0.369739 17 6 0 -1.670078 0.740350 -0.189720 18 6 0 -1.546319 -1.673542 -0.187364 19 1 0 0.400323 -2.504748 -0.424656 20 6 0 -2.275937 -0.496824 -0.097933 21 1 0 -2.243034 1.648254 -0.106680 22 1 0 -2.046136 -2.625796 -0.111081 23 7 0 0.290667 2.122191 -0.508214 24 8 0 -0.240739 3.027548 0.116394 25 8 0 1.271038 2.259746 -1.223667 26 7 0 -3.729390 -0.560027 0.101025 27 8 0 -4.242148 -1.665289 0.191854 28 8 0 -4.344287 0.493556 0.164408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7055046 0.2860549 0.2381033 Standard basis: def2TZVPP (5D, 7F) There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1323.3463914149 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. Nuclear repulsion after empirical dispersion term = 1323.2865492669 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 28. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63639. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.64D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15567852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2276 282. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 2272 306. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -911.020420417 A.U. after 1 cycles NFock= 1 Conv=0.47D-10 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 698 NBasis= 698 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 698 NOA= 65 NOB= 65 NVA= 633 NVB= 633 **** Warning!!: The largest alpha MO coefficient is 0.57851982D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 33412 LenP2D= 97446. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.37D-12 3.33D-08 XBig12= 5.38D+01 2.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.37D-12 3.33D-08 XBig12= 2.73D-01 2.19D-01. 3 vectors produced by pass 2 Test12= 1.37D-12 3.33D-08 XBig12= 2.25D-03 1.30D-02. 3 vectors produced by pass 3 Test12= 1.37D-12 3.33D-08 XBig12= 1.41D-05 1.04D-03. 3 vectors produced by pass 4 Test12= 1.37D-12 3.33D-08 XBig12= 1.48D-07 1.25D-04. 3 vectors produced by pass 5 Test12= 1.37D-12 3.33D-08 XBig12= 1.46D-09 8.24D-06. 3 vectors produced by pass 6 Test12= 1.37D-12 3.33D-08 XBig12= 5.65D-12 8.10D-07. 2 vectors produced by pass 7 Test12= 1.37D-12 3.33D-08 XBig12= 4.19D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 139.5196 Anisotropy = 35.8909 XX= 144.7190 YX= 1.7131 ZX= -13.2460 XY= -11.5568 YY= 137.3012 ZY= 5.5345 XZ= -26.3670 YZ= 8.3977 ZZ= 136.5385 Eigenvalues: 120.0670 135.0449 163.4468 2 C Isotropic = 146.9066 Anisotropy = 35.1865 XX= 156.9991 YX= 5.7144 ZX= -11.0713 XY= 10.3265 YY= 130.9575 ZY= 10.4389 XZ= -19.3325 YZ= 14.3574 ZZ= 152.7632 Eigenvalues: 119.9558 150.3997 170.3643 3 C Isotropic = 141.0479 Anisotropy = 70.4903 XX= 139.3171 YX= -24.8731 ZX= -39.5920 XY= -20.1522 YY= 119.4765 ZY= 0.5971 XZ= -21.0501 YZ= 4.8798 ZZ= 164.3502 Eigenvalues: 100.7271 134.3753 188.0414 4 H Isotropic = 28.4484 Anisotropy = 9.9541 XX= 27.1642 YX= 0.0742 ZX= -3.9466 XY= -0.3291 YY= 25.4652 ZY= -2.4651 XZ= -1.9928 YZ= -4.5796 ZZ= 32.7157 Eigenvalues: 23.5200 26.7406 35.0845 5 H Isotropic = 29.5489 Anisotropy = 7.7721 XX= 29.9175 YX= 1.6005 ZX= -5.2508 XY= -0.4918 YY= 30.0476 ZY= -1.5086 XZ= -0.9982 YZ= -6.3900 ZZ= 28.6816 Eigenvalues: 24.4885 29.4280 34.7303 6 H Isotropic = 29.2052 Anisotropy = 9.0948 XX= 31.9831 YX= 6.1727 ZX= 1.1412 XY= 2.2829 YY= 29.8275 ZY= 2.2294 XZ= -2.1254 YZ= -1.0160 ZZ= 25.8048 Eigenvalues: 25.3099 27.0372 35.2684 7 C Isotropic = -26.1546 Anisotropy = 189.4046 XX= -22.1755 YX= -94.8722 ZX= 25.5863 XY= -84.0038 YY= -14.7021 ZY= -61.5488 XZ= 27.8146 YZ= -63.2607 ZZ= -41.5862 Eigenvalues: -118.2887 -60.2902 100.1151 8 H Isotropic = 21.4646 Anisotropy = 6.1727 XX= 19.6026 YX= -0.7607 ZX= 0.5516 XY= -0.4181 YY= 20.7640 ZY= 3.1532 XZ= 0.7546 YZ= 2.2848 ZZ= 24.0272 Eigenvalues: 18.5535 20.2605 25.5797 9 O Isotropic = -294.7670 Anisotropy = 1015.2318 XX= -389.4320 YX= -461.1706 ZX= 367.2610 XY= -461.9600 YY= -107.3932 ZY= -113.9310 XZ= 423.5282 YZ= -108.4201 ZZ= -387.4757 Eigenvalues: -887.1596 -379.1956 382.0542 10 C Isotropic = 164.1510 Anisotropy = 35.1124 XX= 171.3605 YX= -13.3980 ZX= -14.2648 XY= -10.5551 YY= 163.7902 ZY= 4.0961 XZ= -14.8794 YZ= 6.3407 ZZ= 157.3023 Eigenvalues: 147.8035 157.0902 187.5593 11 H Isotropic = 29.9414 Anisotropy = 10.6602 XX= 34.1851 YX= -4.5737 ZX= 3.0270 XY= -4.0521 YY= 28.2278 ZY= -0.9755 XZ= 1.6570 YZ= -0.4400 ZZ= 27.4114 Eigenvalues: 25.7713 27.0048 37.0482 12 H Isotropic = 29.8587 Anisotropy = 10.3590 XX= 28.1295 YX= -1.6514 ZX= -1.2771 XY= -0.0430 YY= 33.5353 ZY= 4.6686 XZ= -0.7476 YZ= 5.6173 ZZ= 27.9111 Eigenvalues: 24.8014 28.0099 36.7646 13 H Isotropic = 30.9328 Anisotropy = 9.1936 XX= 32.2417 YX= 0.4774 ZX= -5.2210 XY= 0.1668 YY= 29.4750 ZY= -1.1895 XZ= -5.1460 YZ= -1.6230 ZZ= 31.0816 Eigenvalues: 26.2232 29.5132 37.0618 14 C Isotropic = 30.0194 Anisotropy = 199.3460 XX= -43.8918 YX= 16.5007 ZX= 24.1071 XY= -9.8423 YY= -25.0205 ZY= 8.2669 XZ= 32.3742 YZ= -0.9545 ZZ= 158.9704 Eigenvalues: -48.0917 -24.7670 162.9167 15 C Isotropic = 25.0973 Anisotropy = 106.8030 XX= 9.5315 YX= -26.3959 ZX= 14.9630 XY= -22.5738 YY= -29.7840 ZY= 5.2320 XZ= -1.5244 YZ= 9.1345 ZZ= 95.5444 Eigenvalues: -42.1658 21.1584 96.2993 16 C Isotropic = 43.1810 Anisotropy = 174.6948 XX= 6.9814 YX= 37.2361 ZX= 21.2092 XY= 40.3877 YY= -32.9940 ZY= -0.6990 XZ= 27.9609 YZ= -2.0759 ZZ= 155.5556 Eigenvalues: -57.6006 27.4994 159.6442 17 C Isotropic = 55.7019 Anisotropy = 175.4052 XX= 8.9800 YX= 19.0902 ZX= 24.5317 XY= 14.9552 YY= -10.9168 ZY= -0.1927 XZ= 23.9752 YZ= -6.0228 ZZ= 169.0426 Eigenvalues: -21.8859 16.3529 172.6387 18 C Isotropic = 48.7835 Anisotropy = 190.1726 XX= 9.3274 YX= -36.3480 ZX= 23.1548 XY= -12.1390 YY= -35.1941 ZY= 3.7026 XZ= 23.9296 YZ= 6.5841 ZZ= 172.2171 Eigenvalues: -46.7892 17.5744 175.5652 19 H Isotropic = 23.5933 Anisotropy = 10.6393 XX= 28.5105 YX= 4.5110 ZX= -0.3974 XY= 3.4982 YY= 23.2013 ZY= -0.0256 XZ= -0.4014 YZ= -0.7975 ZZ= 19.0681 Eigenvalues: 19.0276 21.0662 30.6862 20 C Isotropic = 30.0061 Anisotropy = 106.1425 XX= -37.0664 YX= -3.9261 ZX= 19.4204 XY= -2.0398 YY= 28.6338 ZY= 1.1163 XZ= 16.3202 YZ= -0.2252 ZZ= 98.4508 Eigenvalues: -39.5167 28.7672 100.7678 21 H Isotropic = 22.3954 Anisotropy = 6.1915 XX= 25.8784 YX= 1.9620 ZX= -1.1743 XY= 1.0047 YY= 22.7789 ZY= 0.0718 XZ= -0.4091 YZ= 0.5206 ZZ= 18.5290 Eigenvalues: 18.3951 22.2681 26.5231 22 H Isotropic = 22.7893 Anisotropy = 6.5162 XX= 26.8351 YX= -1.2339 ZX= -1.0138 XY= -0.5717 YY= 22.3355 ZY= 0.0623 XZ= -0.9241 YZ= 0.3625 ZZ= 19.1972 Eigenvalues: 19.0731 22.1613 27.1334 23 N Isotropic = -150.3962 Anisotropy = 287.9519 XX= -124.8879 YX= -63.1899 ZX= 114.7205 XY= -64.7321 YY= -259.7331 ZY= -27.7389 XZ= 124.9500 YZ= -35.7561 ZZ= -66.5675 Eigenvalues: -286.8385 -205.9217 41.5717 24 O Isotropic = -320.9617 Anisotropy = 699.3122 XX= -292.5417 YX= -107.3533 ZX= 309.2123 XY= 78.8728 YY= -486.6130 ZY= -211.6067 XZ= 384.7702 YZ= -134.9516 ZZ= -183.7304 Eigenvalues: -659.7024 -448.4291 145.2464 25 O Isotropic = -327.9420 Anisotropy = 734.3265 XX= -376.7562 YX= 16.5973 ZX= 404.4038 XY= -158.0359 YY= -424.2575 ZY= -37.4996 XZ= 391.0565 YZ= -199.5835 ZZ= -182.8123 Eigenvalues: -690.4397 -454.9952 161.6090 26 N Isotropic = -143.6233 Anisotropy = 281.9710 XX= -278.7307 YX= -1.4060 ZX= 44.0056 XY= -3.6715 YY= -190.3983 ZY= 4.9590 XZ= 44.0779 YZ= 5.1679 ZZ= 38.2590 Eigenvalues: -284.8444 -190.3829 44.3573 27 O Isotropic = -290.8568 Anisotropy = 712.6978 XX= -428.9026 YX= -127.8798 ZX= 86.0064 XY= 67.0090 YY= -616.1997 ZY= 6.3897 XZ= 81.4347 YZ= 33.5191 ZZ= 172.5318 Eigenvalues: -622.4319 -434.4136 184.2751 28 O Isotropic = -288.9603 Anisotropy = 708.6087 XX= -434.8518 YX= 153.1809 ZX= 81.5886 XY= -49.2625 YY= -604.2426 ZY= 22.1016 XZ= 82.1583 YZ= -0.8818 ZZ= 172.2134 Eigenvalues: -619.1016 -431.2248 183.4454 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63639. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 63 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 87. 84 vectors produced by pass 0 Test12= 4.73D-14 1.15D-09 XBig12= 2.58D+02 7.57D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.73D-14 1.15D-09 XBig12= 1.04D+02 3.15D+00. 84 vectors produced by pass 2 Test12= 4.73D-14 1.15D-09 XBig12= 8.14D-01 1.38D-01. 84 vectors produced by pass 3 Test12= 4.73D-14 1.15D-09 XBig12= 4.79D-03 5.15D-03. 84 vectors produced by pass 4 Test12= 4.73D-14 1.15D-09 XBig12= 1.79D-05 2.92D-04. 83 vectors produced by pass 5 Test12= 4.73D-14 1.15D-09 XBig12= 3.94D-08 1.25D-05. 40 vectors produced by pass 6 Test12= 4.73D-14 1.15D-09 XBig12= 7.65D-11 6.85D-07. 3 vectors produced by pass 7 Test12= 4.73D-14 1.15D-09 XBig12= 1.11D-13 2.14D-08. 2 vectors produced by pass 8 Test12= 4.73D-14 1.15D-09 XBig12= 1.66D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.73D-15 Solved reduced A of dimension 548 with 87 vectors. Isotropic polarizability for W= 0.000000 208.45 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.206086D+02 -0.333695D+02 0.262454D+02 2 0.619940D+02 0.181007D+02 0.136931D+03 3 -0.661456D+02 0.266304D+01 -0.458745D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.253212D+02 -0.259948D+02 0.125963D+03 2 0.122192D+02 0.352036D+02 0.231741D+03 3 -0.142569D+03 -0.204886D+02 -0.605249D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.755658D+01 -0.887806D+01 0.789932D+01 2 -0.887806D+01 -0.383205D+01 -0.849182D+01 3 0.789932D+01 -0.849182D+01 0.422344D+01 OR G Eigenvalues: -14.8176 -7.7376 15.3900 Iso= 2.3884 Eigenvectors: (1) 0.800552 0.595561 -0.066510 (2) -0.393825 0.606511 0.690685 (3) 0.451684 -0.526736 0.720090 w= 0.000000 a.u., Optical Rotation Beta= 2.3884 au. Molar Mass = 250.2104 grams/mole, [Alpha]D (static) = 368.96 deg. AAT (total): -0.1342 0.0726 0.2101 0.0423 -0.3378 0.1716 0.0116 0.4239 -0.0870 0.0122 -0.4140 0.3821 0.0322 -0.2975 0.2199 -0.2416 -0.5802 0.4347 0.6805 0.6495 -0.4315 -0.9644 0.6721 -0.2730 0.4707 1.6587 -1.1143 -0.0383 -0.1218 -0.1506 0.2414 0.0826 0.0990 0.0823 0.0010 -0.0137 -0.0044 -0.0295 0.1241 -0.1046 -0.0241 -0.0993 -0.0877 0.0150 0.1430 0.0320 -0.0606 -0.2231 0.0579 -0.0287 0.1689 0.0862 -0.0863 -0.0298 -0.4132 1.8039 0.2564 -0.3812 -0.1735 0.2728 -0.0442 -2.3056 1.0446 -0.4459 -0.1804 0.1966 0.6093 0.3639 -0.5761 -0.2849 -0.1276 0.0837 0.2911 -2.1162 -0.3918 0.8761 -0.3080 0.3416 0.0569 0.8608 -0.5001 -0.0936 0.1010 -0.1196 -0.0689 0.1254 -0.0143 0.0010 0.0175 0.0297 0.1090 0.2876 0.1071 -0.1026 -0.0632 0.2377 0.0350 0.0407 -0.0347 0.0112 -0.0372 0.0316 0.1091 0.2549 -0.3062 -0.1677 0.0676 -0.2621 -0.0748 -0.2031 -0.1065 -0.0394 -0.2126 -0.0925 0.1598 -0.0285 0.2313 -0.0151 -0.2339 0.2180 0.1056 -0.0430 0.9662 -0.0995 0.4825 0.0037 0.3396 -0.1305 -0.7923 -0.1787 0.0122 0.5135 0.2740 -0.2825 -0.4215 0.0712 0.2816 -0.0314 -0.0047 0.1271 -0.0893 0.6204 0.1111 -0.0511 -0.0791 -0.0792 -0.6700 0.0066 -0.0820 -0.3662 -0.4091 -0.2700 0.2102 0.1508 -0.1773 0.6716 -0.0279 0.0814 -0.3369 0.4847 -0.2761 -0.1551 0.0200 0.0029 0.1909 0.0098 -0.0061 0.1163 -0.0229 0.0902 -0.0226 -0.0291 0.3336 -0.1058 -0.1308 -0.0254 -0.3020 -0.1563 0.7337 0.0653 -0.0503 0.0024 -0.3439 -0.0036 0.0209 -0.2859 0.0101 0.1131 -0.0061 0.0372 -0.0039 0.3409 -0.0029 0.0035 -0.1541 -0.0250 0.0942 -0.0536 -0.4345 -0.4633 -2.4076 0.7521 0.1157 0.2014 1.8019 -0.0856 0.5381 -0.2290 -0.2959 1.6851 -0.2907 -0.0733 -0.3110 -1.9541 -0.5865 0.1032 0.2586 1.1154 1.7554 -0.3675 -0.1492 -0.4396 -1.1494 1.1810 -0.1256 0.0828 -0.3795 0.6513 -0.1556 -0.0611 -4.0416 -0.1521 1.7034 -0.0404 0.0946 0.0094 0.0123 0.1279 0.1076 2.4592 1.3467 -1.7512 -0.1938 -0.1443 0.0053 -0.6506 0.1157 -0.0823 2.5722 -1.0590 -1.8571 0.2244 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18275 -19.18162 -19.17924 -19.17916 -19.13561 Alpha occ. eigenvalues -- -14.57493 -14.57353 -10.27243 -10.26353 -10.25954 Alpha occ. eigenvalues -- -10.24213 -10.22981 -10.22350 -10.21777 -10.21431 Alpha occ. eigenvalues -- -10.20949 -10.20535 -10.17751 -1.25713 -1.25425 Alpha occ. eigenvalues -- -1.08252 -1.07976 -1.06163 -0.93148 -0.90113 Alpha occ. eigenvalues -- -0.85151 -0.81864 -0.74861 -0.73708 -0.73209 Alpha occ. eigenvalues -- -0.68218 -0.64955 -0.61664 -0.60747 -0.58794 Alpha occ. eigenvalues -- -0.57150 -0.56485 -0.56011 -0.54923 -0.54212 Alpha occ. eigenvalues -- -0.53718 -0.53568 -0.50133 -0.49797 -0.48144 Alpha occ. eigenvalues -- -0.46770 -0.45589 -0.43543 -0.42904 -0.41733 Alpha occ. eigenvalues -- -0.41099 -0.40832 -0.39975 -0.37844 -0.34778 Alpha occ. eigenvalues -- -0.34213 -0.34017 -0.33679 -0.33186 -0.32314 Alpha occ. eigenvalues -- -0.32025 -0.31742 -0.30038 -0.29422 -0.27194 Alpha virt. eigenvalues -- -0.11783 -0.10925 -0.05248 -0.04031 -0.01924 Alpha virt. eigenvalues -- 0.03601 0.04301 0.05209 0.06831 0.07750 Alpha virt. eigenvalues -- 0.08099 0.08989 0.09819 0.10393 0.10892 Alpha virt. eigenvalues -- 0.10968 0.11971 0.12228 0.13415 0.14042 Alpha virt. eigenvalues -- 0.14562 0.15746 0.16056 0.16870 0.17711 Alpha virt. eigenvalues -- 0.18814 0.19064 0.19588 0.21003 0.21842 Alpha virt. eigenvalues -- 0.22229 0.22696 0.22993 0.23525 0.24109 Alpha virt. eigenvalues -- 0.24712 0.26088 0.26729 0.27405 0.27789 Alpha virt. eigenvalues -- 0.28666 0.29316 0.30417 0.30646 0.30947 Alpha virt. eigenvalues -- 0.31431 0.32621 0.33275 0.33375 0.34262 Alpha virt. eigenvalues -- 0.34795 0.35287 0.35742 0.36588 0.37225 Alpha virt. eigenvalues -- 0.37519 0.38121 0.38223 0.39066 0.39379 Alpha virt. eigenvalues -- 0.40857 0.41751 0.41929 0.42505 0.42791 Alpha virt. eigenvalues -- 0.43261 0.43696 0.44243 0.44413 0.44648 Alpha virt. eigenvalues -- 0.45410 0.45882 0.46125 0.46484 0.47090 Alpha virt. eigenvalues -- 0.47593 0.48319 0.48894 0.49194 0.50241 Alpha virt. eigenvalues -- 0.50703 0.51667 0.52057 0.52878 0.53179 Alpha virt. eigenvalues -- 0.54706 0.55175 0.56303 0.56674 0.57436 Alpha virt. eigenvalues -- 0.59010 0.59269 0.59921 0.60586 0.61137 Alpha virt. eigenvalues -- 0.61875 0.62619 0.63414 0.64025 0.64596 Alpha virt. eigenvalues -- 0.65187 0.66774 0.67009 0.68405 0.69487 Alpha virt. eigenvalues -- 0.70125 0.70953 0.71627 0.73273 0.73539 Alpha virt. eigenvalues -- 0.74244 0.74909 0.75704 0.77656 0.78023 Alpha virt. eigenvalues -- 0.79212 0.80261 0.80923 0.82180 0.82644 Alpha virt. eigenvalues -- 0.83736 0.84724 0.85708 0.86352 0.87302 Alpha virt. eigenvalues -- 0.87907 0.88682 0.90769 0.91545 0.91755 Alpha virt. eigenvalues -- 0.93284 0.94696 0.94854 0.95509 0.96890 Alpha virt. eigenvalues -- 0.97092 0.98430 0.99032 0.99743 1.00455 Alpha virt. eigenvalues -- 1.00906 1.01561 1.03563 1.03629 1.04369 Alpha virt. eigenvalues -- 1.04698 1.05554 1.06955 1.07562 1.07949 Alpha virt. eigenvalues -- 1.09934 1.10777 1.11411 1.13336 1.13901 Alpha virt. eigenvalues -- 1.15164 1.15595 1.16540 1.17411 1.18525 Alpha virt. eigenvalues -- 1.19454 1.20614 1.20965 1.21245 1.23079 Alpha virt. eigenvalues -- 1.24357 1.25338 1.26281 1.26717 1.27197 Alpha virt. eigenvalues -- 1.28058 1.28904 1.29948 1.31265 1.32505 Alpha virt. eigenvalues -- 1.33205 1.33644 1.35004 1.36255 1.37605 Alpha virt. eigenvalues -- 1.37826 1.38952 1.39444 1.40107 1.40535 Alpha virt. eigenvalues -- 1.41374 1.42784 1.42953 1.43926 1.44049 Alpha virt. eigenvalues -- 1.44645 1.46964 1.47817 1.48469 1.48887 Alpha virt. eigenvalues -- 1.49169 1.50209 1.50895 1.50991 1.52355 Alpha virt. eigenvalues -- 1.53432 1.54634 1.56334 1.56996 1.58195 Alpha virt. eigenvalues -- 1.59216 1.59707 1.60083 1.61204 1.61929 Alpha virt. eigenvalues -- 1.63341 1.63425 1.64835 1.65889 1.66887 Alpha virt. eigenvalues -- 1.67892 1.68352 1.69455 1.72001 1.72709 Alpha virt. eigenvalues -- 1.73533 1.74071 1.75905 1.76323 1.77229 Alpha virt. eigenvalues -- 1.78877 1.80105 1.81082 1.84532 1.85947 Alpha virt. eigenvalues -- 1.87231 1.88842 1.89129 1.92500 1.93734 Alpha virt. eigenvalues -- 1.95094 1.95554 1.96491 1.97297 1.98987 Alpha virt. eigenvalues -- 1.99594 2.00625 2.01400 2.02109 2.02549 Alpha virt. eigenvalues -- 2.04134 2.05473 2.07429 2.07912 2.08664 Alpha virt. eigenvalues -- 2.09772 2.11644 2.12538 2.12900 2.13692 Alpha virt. eigenvalues -- 2.14888 2.15441 2.16952 2.18899 2.21499 Alpha virt. eigenvalues -- 2.22250 2.22814 2.23938 2.25661 2.26030 Alpha virt. eigenvalues -- 2.27048 2.29101 2.30622 2.31721 2.34475 Alpha virt. eigenvalues -- 2.36791 2.38367 2.41251 2.42967 2.43846 Alpha virt. eigenvalues -- 2.46460 2.47869 2.49945 2.51123 2.51256 Alpha virt. eigenvalues -- 2.52422 2.54202 2.54448 2.55399 2.56122 Alpha virt. eigenvalues -- 2.58478 2.59174 2.60195 2.61756 2.63778 Alpha virt. eigenvalues -- 2.64852 2.65827 2.66389 2.69016 2.69758 Alpha virt. eigenvalues -- 2.70514 2.70715 2.71605 2.72824 2.73706 Alpha virt. eigenvalues -- 2.74804 2.75512 2.76341 2.77063 2.77813 Alpha virt. eigenvalues -- 2.78384 2.79235 2.79636 2.80520 2.82109 Alpha virt. eigenvalues -- 2.83546 2.84563 2.85147 2.85717 2.86009 Alpha virt. eigenvalues -- 2.87312 2.87861 2.88499 2.89802 2.90630 Alpha virt. eigenvalues -- 2.91949 2.92496 2.93348 2.94155 2.95346 Alpha virt. eigenvalues -- 2.95735 2.96583 2.98133 2.99570 3.00695 Alpha virt. eigenvalues -- 3.01236 3.02638 3.03330 3.03734 3.04544 Alpha virt. eigenvalues -- 3.05520 3.06395 3.07289 3.07662 3.08826 Alpha virt. eigenvalues -- 3.09752 3.10056 3.10412 3.12521 3.13053 Alpha virt. eigenvalues -- 3.13659 3.14502 3.14789 3.15448 3.16237 Alpha virt. eigenvalues -- 3.17724 3.18325 3.19348 3.20435 3.21632 Alpha virt. eigenvalues -- 3.22756 3.23442 3.24582 3.25627 3.26319 Alpha virt. eigenvalues -- 3.26630 3.27792 3.28771 3.29975 3.30274 Alpha virt. eigenvalues -- 3.31169 3.32429 3.33092 3.33598 3.33972 Alpha virt. eigenvalues -- 3.35387 3.36221 3.38245 3.39796 3.40612 Alpha virt. eigenvalues -- 3.41363 3.42519 3.43989 3.44352 3.45011 Alpha virt. eigenvalues -- 3.45891 3.46472 3.47369 3.48013 3.49284 Alpha virt. eigenvalues -- 3.50299 3.51007 3.52878 3.54670 3.55203 Alpha virt. eigenvalues -- 3.57697 3.58464 3.58982 3.60510 3.62112 Alpha virt. eigenvalues -- 3.62953 3.64684 3.65759 3.67667 3.69079 Alpha virt. eigenvalues -- 3.69449 3.70089 3.71492 3.73034 3.73390 Alpha virt. eigenvalues -- 3.74804 3.75737 3.77718 3.78205 3.79412 Alpha virt. eigenvalues -- 3.80245 3.81311 3.82200 3.84284 3.85355 Alpha virt. eigenvalues -- 3.85726 3.86422 3.87583 3.88735 3.89855 Alpha virt. eigenvalues -- 3.91044 3.91464 3.93190 3.93873 3.94126 Alpha virt. eigenvalues -- 3.95267 3.95760 3.97527 3.98622 3.99408 Alpha virt. eigenvalues -- 4.00033 4.01529 4.01679 4.03792 4.04585 Alpha virt. eigenvalues -- 4.05962 4.06444 4.07492 4.09044 4.10220 Alpha virt. eigenvalues -- 4.10333 4.11106 4.12614 4.13893 4.15027 Alpha virt. eigenvalues -- 4.15317 4.15561 4.17213 4.17887 4.18770 Alpha virt. eigenvalues -- 4.21026 4.21798 4.22897 4.24065 4.24794 Alpha virt. eigenvalues -- 4.25732 4.27175 4.29124 4.29651 4.30162 Alpha virt. eigenvalues -- 4.31454 4.32125 4.33289 4.35295 4.35936 Alpha virt. eigenvalues -- 4.38953 4.38981 4.41676 4.43133 4.43946 Alpha virt. eigenvalues -- 4.47088 4.47701 4.48461 4.49374 4.49666 Alpha virt. eigenvalues -- 4.51251 4.53275 4.55317 4.57124 4.58655 Alpha virt. eigenvalues -- 4.60269 4.61037 4.62263 4.62593 4.63464 Alpha virt. eigenvalues -- 4.65625 4.65711 4.67705 4.69723 4.70839 Alpha virt. eigenvalues -- 4.71874 4.73901 4.74262 4.74672 4.75438 Alpha virt. eigenvalues -- 4.76313 4.78221 4.78620 4.80287 4.81658 Alpha virt. eigenvalues -- 4.83311 4.85381 4.86122 4.88076 4.89943 Alpha virt. eigenvalues -- 4.90235 4.91561 4.92061 4.95289 4.96811 Alpha virt. eigenvalues -- 4.97554 4.99398 5.02142 5.03599 5.03835 Alpha virt. eigenvalues -- 5.05238 5.06405 5.06917 5.07848 5.08744 Alpha virt. eigenvalues -- 5.09499 5.10561 5.11405 5.12375 5.13267 Alpha virt. eigenvalues -- 5.13518 5.14970 5.16286 5.17314 5.18096 Alpha virt. eigenvalues -- 5.19652 5.20704 5.22480 5.22708 5.24633 Alpha virt. eigenvalues -- 5.24898 5.27525 5.29238 5.30682 5.30937 Alpha virt. eigenvalues -- 5.33312 5.34018 5.35391 5.36383 5.38987 Alpha virt. eigenvalues -- 5.39180 5.40075 5.40968 5.42076 5.43793 Alpha virt. eigenvalues -- 5.45250 5.47825 5.48314 5.50908 5.52377 Alpha virt. eigenvalues -- 5.55885 5.58212 5.59989 5.61948 5.65176 Alpha virt. eigenvalues -- 5.65582 5.66992 5.68375 5.70833 5.71627 Alpha virt. eigenvalues -- 5.73121 5.74442 5.75542 5.80783 5.82407 Alpha virt. eigenvalues -- 5.87486 5.91003 5.92139 5.96559 5.97619 Alpha virt. eigenvalues -- 6.12178 6.14926 6.21149 6.25827 6.26054 Alpha virt. eigenvalues -- 6.31012 6.34022 6.35520 6.35936 6.38524 Alpha virt. eigenvalues -- 6.39674 6.40247 6.41290 6.42992 6.43390 Alpha virt. eigenvalues -- 6.44628 6.49570 6.56532 6.71394 6.79479 Alpha virt. eigenvalues -- 6.81448 6.83067 6.83166 6.85151 6.85797 Alpha virt. eigenvalues -- 6.87902 6.91924 6.91984 7.05803 7.09234 Alpha virt. eigenvalues -- 7.10435 7.11225 7.25655 7.26225 7.37824 Alpha virt. eigenvalues -- 7.42475 7.43176 7.44226 7.51471 7.54267 Alpha virt. eigenvalues -- 22.69809 22.96729 23.01781 23.05738 23.17654 Alpha virt. eigenvalues -- 23.20399 23.26872 23.39695 23.48133 23.66972 Alpha virt. eigenvalues -- 23.93880 32.53384 32.55664 43.90008 44.01423 Alpha virt. eigenvalues -- 44.06100 44.07769 44.12915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231989 0.232903 0.211782 0.442382 -0.037184 -0.028605 2 C 0.232903 5.102018 0.146742 -0.041001 0.441926 -0.022197 3 C 0.211782 0.146742 5.597434 -0.025445 -0.053055 0.425674 4 H 0.442382 -0.041001 -0.025445 0.528591 0.002190 -0.006766 5 H -0.037184 0.441926 -0.053055 0.002190 0.546038 0.003037 6 H -0.028605 -0.022197 0.425674 -0.006766 0.003037 0.531368 7 C -0.008889 -0.007958 0.167374 -0.000313 -0.000654 -0.016186 8 H 0.006182 0.012188 -0.151817 -0.000261 0.002026 -0.000468 9 O -0.008703 0.007974 -0.170050 -0.000153 0.016612 0.005112 10 C -0.033869 0.299310 -0.030115 -0.002805 -0.024872 -0.004743 11 H 0.010152 -0.045235 -0.005130 -0.000065 -0.003218 0.001177 12 H -0.005455 -0.045488 0.009514 0.000770 -0.002983 -0.000090 13 H -0.006860 -0.030311 -0.008106 0.002043 0.005127 0.001941 14 C 0.299944 -0.061363 -0.016543 -0.024795 -0.002184 0.001536 15 C -0.136462 0.022294 -0.013343 0.000720 -0.000989 0.000431 16 C -0.111465 -0.015093 -0.010052 -0.000120 0.006720 -0.000385 17 C 0.019845 -0.004896 0.006187 -0.000117 -0.000418 -0.000062 18 C 0.015568 -0.003896 0.003666 -0.000655 -0.001044 -0.000040 19 H -0.006942 -0.000148 0.000104 0.000602 -0.001146 -0.000059 20 C -0.007787 0.001548 -0.001222 0.000081 0.000207 0.000028 21 H -0.000143 -0.000045 0.000024 0.000002 0.000000 -0.000001 22 H -0.000295 -0.000044 0.000046 0.000015 0.000024 -0.000000 23 N 0.003309 0.000645 0.004525 -0.002711 0.000129 0.000426 24 O -0.001008 0.000219 -0.001547 0.000134 0.000000 -0.000068 25 O -0.008376 0.005439 -0.002307 0.003813 -0.000097 0.001656 26 N 0.000005 0.000002 0.000002 0.000001 0.000000 0.000000 27 O -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 O -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.008889 0.006182 -0.008703 -0.033869 0.010152 -0.005455 2 C -0.007958 0.012188 0.007974 0.299310 -0.045235 -0.045488 3 C 0.167374 -0.151817 -0.170050 -0.030115 -0.005130 0.009514 4 H -0.000313 -0.000261 -0.000153 -0.002805 -0.000065 0.000770 5 H -0.000654 0.002026 0.016612 -0.024872 -0.003218 -0.002983 6 H -0.016186 -0.000468 0.005112 -0.004743 0.001177 -0.000090 7 C 4.660919 0.482086 0.636495 0.000718 0.000450 -0.000226 8 H 0.482086 0.585584 -0.041790 -0.000258 -0.000065 0.000021 9 O 0.636495 -0.041790 7.886949 -0.000292 0.000064 0.000018 10 C 0.000718 -0.000258 -0.000292 4.791523 0.416567 0.416804 11 H 0.000450 -0.000065 0.000064 0.416567 0.580937 -0.023674 12 H -0.000226 0.000021 0.000018 0.416804 -0.023674 0.584637 13 H -0.000405 -0.000037 -0.000031 0.412983 -0.024606 -0.024506 14 C -0.021465 0.000253 -0.006827 0.003338 -0.000841 0.000385 15 C -0.005051 -0.001033 0.006382 -0.001557 0.000069 0.000104 16 C 0.002685 0.000954 0.016441 0.002243 -0.000164 -0.000310 17 C -0.000570 -0.000323 0.000574 0.000038 0.000000 0.000006 18 C -0.000431 -0.000115 -0.002703 0.000134 -0.000002 -0.000049 19 H 0.000064 0.000002 -0.000126 -0.000074 -0.000009 0.000354 20 C -0.000153 0.000072 0.000358 -0.000002 -0.000001 -0.000001 21 H 0.000033 -0.000005 0.000059 -0.000000 0.000000 0.000000 22 H 0.000002 -0.000001 -0.000026 -0.000001 -0.000000 -0.000001 23 N -0.000350 -0.000048 -0.001411 -0.000013 -0.000000 -0.000005 24 O 0.002609 0.000113 -0.000287 -0.000000 0.000000 -0.000000 25 O 0.001108 0.000069 0.000171 -0.000328 0.000004 0.000001 26 N -0.000000 -0.000000 -0.000004 -0.000000 0.000000 -0.000000 27 O -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 28 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.006860 0.299944 -0.136462 -0.111465 0.019845 0.015568 2 C -0.030311 -0.061363 0.022294 -0.015093 -0.004896 -0.003896 3 C -0.008106 -0.016543 -0.013343 -0.010052 0.006187 0.003666 4 H 0.002043 -0.024795 0.000720 -0.000120 -0.000117 -0.000655 5 H 0.005127 -0.002184 -0.000989 0.006720 -0.000418 -0.001044 6 H 0.001941 0.001536 0.000431 -0.000385 -0.000062 -0.000040 7 C -0.000405 -0.021465 -0.005051 0.002685 -0.000570 -0.000431 8 H -0.000037 0.000253 -0.001033 0.000954 -0.000323 -0.000115 9 O -0.000031 -0.006827 0.006382 0.016441 0.000574 -0.002703 10 C 0.412983 0.003338 -0.001557 0.002243 0.000038 0.000134 11 H -0.024606 -0.000841 0.000069 -0.000164 0.000000 -0.000002 12 H -0.024506 0.000385 0.000104 -0.000310 0.000006 -0.000049 13 H 0.592376 0.001892 -0.000098 0.000088 -0.000007 -0.000007 14 C 0.001892 5.255613 0.217327 0.356752 0.089754 0.039158 15 C -0.000098 0.217327 5.694439 0.060136 0.163131 -0.140937 16 C 0.000088 0.356752 0.060136 5.149549 -0.194913 0.371804 17 C -0.000007 0.089754 0.163131 -0.194913 5.322797 0.017826 18 C -0.000007 0.039158 -0.140937 0.371804 0.017826 5.124184 19 H 0.000007 -0.034193 0.004243 0.421516 0.000828 -0.026525 20 C 0.000002 -0.113267 0.067900 0.043402 0.242175 0.302611 21 H -0.000000 0.009621 -0.028365 -0.002185 0.388727 0.004794 22 H 0.000000 0.005907 -0.000784 -0.019114 0.005454 0.402803 23 N 0.000018 -0.008446 0.258861 0.005268 -0.033399 0.000852 24 O -0.000000 0.003556 -0.117101 -0.001730 0.024870 0.001135 25 O -0.000031 -0.012761 -0.068868 -0.001602 0.008493 0.000313 26 N 0.000000 -0.000697 0.007052 0.005763 -0.047185 -0.050883 27 O -0.000000 0.001494 -0.003629 -0.004989 0.019401 0.046010 28 O -0.000000 0.001368 -0.009343 -0.002679 0.032456 0.023128 19 20 21 22 23 24 1 C -0.006942 -0.007787 -0.000143 -0.000295 0.003309 -0.001008 2 C -0.000148 0.001548 -0.000045 -0.000044 0.000645 0.000219 3 C 0.000104 -0.001222 0.000024 0.000046 0.004525 -0.001547 4 H 0.000602 0.000081 0.000002 0.000015 -0.002711 0.000134 5 H -0.001146 0.000207 0.000000 0.000024 0.000129 0.000000 6 H -0.000059 0.000028 -0.000001 -0.000000 0.000426 -0.000068 7 C 0.000064 -0.000153 0.000033 0.000002 -0.000350 0.002609 8 H 0.000002 0.000072 -0.000005 -0.000001 -0.000048 0.000113 9 O -0.000126 0.000358 0.000059 -0.000026 -0.001411 -0.000287 10 C -0.000074 -0.000002 -0.000000 -0.000001 -0.000013 -0.000000 11 H -0.000009 -0.000001 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000354 -0.000001 0.000000 -0.000001 -0.000005 -0.000000 13 H 0.000007 0.000002 -0.000000 0.000000 0.000018 -0.000000 14 C -0.034193 -0.113267 0.009621 0.005907 -0.008446 0.003556 15 C 0.004243 0.067900 -0.028365 -0.000784 0.258861 -0.117101 16 C 0.421516 0.043402 -0.002185 -0.019114 0.005268 -0.001730 17 C 0.000828 0.242175 0.388727 0.005454 -0.033399 0.024870 18 C -0.026525 0.302611 0.004794 0.402803 0.000852 0.001135 19 H 0.473149 0.008431 0.000049 -0.002706 -0.000223 0.000012 20 C 0.008431 5.383423 -0.019197 -0.030288 0.006442 -0.011065 21 H 0.000049 -0.019197 0.429273 -0.000207 -0.002460 0.021340 22 H -0.002706 -0.030288 -0.000207 0.442023 0.000017 0.000006 23 N -0.000223 0.006442 -0.002460 0.000017 5.574229 0.378742 24 O 0.000012 -0.011065 0.021340 0.000006 0.378742 8.136740 25 O -0.000004 -0.003104 0.000870 0.000002 0.356876 -0.113030 26 N -0.000183 0.396230 -0.006455 -0.005559 -0.000095 0.000067 27 O -0.000118 -0.157118 0.001308 0.024543 0.000003 0.000000 28 O 0.000005 -0.145132 0.025472 0.001085 0.000023 -0.000035 25 26 27 28 1 C -0.008376 0.000005 -0.000003 -0.000001 2 C 0.005439 0.000002 -0.000000 -0.000000 3 C -0.002307 0.000002 0.000000 0.000000 4 H 0.003813 0.000001 -0.000000 -0.000000 5 H -0.000097 0.000000 0.000000 0.000000 6 H 0.001656 0.000000 0.000000 0.000000 7 C 0.001108 -0.000000 -0.000001 -0.000000 8 H 0.000069 -0.000000 -0.000000 0.000000 9 O 0.000171 -0.000004 -0.000000 0.000000 10 C -0.000328 -0.000000 0.000000 0.000000 11 H 0.000004 0.000000 0.000000 -0.000000 12 H 0.000001 -0.000000 0.000000 0.000000 13 H -0.000031 0.000000 -0.000000 -0.000000 14 C -0.012761 -0.000697 0.001494 0.001368 15 C -0.068868 0.007052 -0.003629 -0.009343 16 C -0.001602 0.005763 -0.004989 -0.002679 17 C 0.008493 -0.047185 0.019401 0.032456 18 C 0.000313 -0.050883 0.046010 0.023128 19 H -0.000004 -0.000183 -0.000118 0.000005 20 C -0.003104 0.396230 -0.157118 -0.145132 21 H 0.000870 -0.006455 0.001308 0.025472 22 H 0.000002 -0.005559 0.024543 0.001085 23 N 0.356876 -0.000095 0.000003 0.000023 24 O -0.113030 0.000067 0.000000 -0.000035 25 O 8.152887 0.000007 -0.000000 -0.000001 26 N 0.000007 5.474917 0.393121 0.394478 27 O -0.000000 0.393121 8.131864 -0.125799 28 O -0.000001 0.394478 -0.125799 8.129997 Mulliken charges: 1 1 C -0.072013 2 C 0.004466 3 C -0.084343 4 H 0.123862 5 H 0.103809 6 H 0.107287 7 C 0.108108 8 H 0.106670 9 O -0.344806 10 C -0.244728 11 H 0.093589 12 H 0.090176 13 H 0.078526 14 C 0.015484 15 C 0.024472 16 C -0.078520 17 C -0.060670 18 C -0.126702 19 H 0.163089 20 C 0.035428 21 H 0.177490 22 H 0.177100 23 N 0.458794 24 O -0.323673 25 O -0.321201 26 N 0.439418 27 O -0.326088 28 O -0.325024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051848 2 C 0.108275 3 C 0.022944 7 C 0.214778 9 O -0.344806 10 C 0.017563 14 C 0.015484 15 C 0.024472 16 C 0.084570 17 C 0.116821 18 C 0.050398 20 C 0.035428 23 N 0.458794 24 O -0.323673 25 O -0.321201 26 N 0.439418 27 O -0.326088 28 O -0.325024 APT charges: 1 1 C 0.090928 2 C 0.216516 3 C -0.390993 4 H 0.007251 5 H 0.001824 6 H 0.003460 7 C 0.939879 8 H -0.048066 9 O -0.794554 10 C 0.081745 11 H -0.029816 12 H -0.029351 13 H -0.007537 14 C 0.312329 15 C -0.212181 16 C -0.242321 17 C 0.054198 18 C 0.135794 19 H 0.071613 20 C -0.268106 21 H 0.165518 22 H 0.126394 23 N 1.480823 24 O -0.811440 25 O -0.800108 26 N 1.671277 27 O -0.867666 28 O -0.857412 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098179 2 C 0.218340 3 C -0.387533 7 C 0.891813 9 O -0.794554 10 C 0.015042 14 C 0.312329 15 C -0.212181 16 C -0.170708 17 C 0.219717 18 C 0.262188 20 C -0.268106 23 N 1.480823 24 O -0.811440 25 O -0.800108 26 N 1.671277 27 O -0.867666 28 O -0.857412 Electronic spatial extent (au): = 4623.1381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7261 Y= -4.1930 Z= -2.7096 Tot= 8.3764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6582 YY= -108.1242 ZZ= -107.9476 XY= -5.6837 XZ= 2.4510 YZ= 3.6917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4148 YY= 1.1191 ZZ= 1.2957 XY= -5.6837 XZ= 2.4510 YZ= 3.6917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.8023 YYY= -39.3069 ZZZ= -12.0495 XYY= 4.3573 XXY= 15.3529 XXZ= -3.0478 XZZ= -10.6949 YZZ= 6.7322 YYZ= 4.0133 XYZ= 10.2504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4455.9730 YYYY= -1465.5382 ZZZZ= -578.8189 XXXY= -67.4042 XXXZ= 57.1350 YYYX= -17.8293 YYYZ= 4.5724 ZZZX= -17.4279 ZZZY= -2.4264 XXYY= -921.9933 XXZZ= -715.6235 YYZZ= -321.6197 XXYZ= 23.1024 YYXZ= 23.9593 ZZXY= 12.0307 N-N= 1.323286549267D+03 E-N=-4.775356722347D+03 KE= 9.068670275763D+02 Exact polarizability: 265.113 7.973 219.776 -17.990 8.808 140.471 Approx polarizability: 315.023 7.804 301.994 -36.082 10.203 185.754 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29658 LenP2D= 63639. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-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 --- -8.2875 -2.6282 -0.0007 -0.0004 0.0007 3.0082 Low frequencies --- 30.9592 40.6732 43.5760 Diagonal vibrational polarizability: 69.7633629 91.3490261 69.8426279 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 30.8754 40.6525 43.5723 Red. masses -- 7.1933 10.5040 12.6889 Frc consts -- 0.0040 0.0102 0.0142 IR Inten -- 1.7925 0.5744 0.5476 Dip. str. -- 231.6062 56.3686 50.1409 Rot. str. -- -2.0017 -15.0561 -17.9421 E-M angle -- 93.9580 128.8000 175.3375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.04 0.02 0.02 0.00 -0.01 0.00 -0.03 2 6 -0.03 -0.01 0.06 0.01 0.04 0.05 0.02 0.06 0.01 3 6 0.02 0.04 -0.13 -0.08 0.03 0.10 -0.07 0.06 0.01 4 1 -0.03 -0.19 -0.09 0.08 0.05 0.03 0.01 0.01 -0.02 5 1 -0.04 0.09 0.14 -0.02 -0.00 -0.01 0.02 0.04 -0.00 6 1 0.03 -0.03 -0.22 -0.07 0.07 0.18 -0.09 0.11 0.04 7 6 0.06 0.23 -0.17 -0.19 -0.05 0.08 -0.14 0.03 -0.00 8 1 0.11 0.25 -0.27 -0.28 -0.02 0.14 -0.21 0.07 0.01 9 8 0.03 0.35 -0.09 -0.20 -0.13 -0.00 -0.11 -0.04 -0.03 10 6 -0.06 -0.14 0.12 0.09 0.11 0.12 0.08 0.12 0.06 11 1 -0.05 -0.07 0.15 0.05 0.12 0.18 0.07 0.17 0.09 12 1 -0.09 -0.20 0.24 0.18 0.11 0.07 0.16 0.10 0.05 13 1 -0.05 -0.24 0.03 0.12 0.14 0.17 0.07 0.14 0.07 14 6 -0.01 -0.04 -0.02 0.01 -0.01 -0.07 -0.01 -0.04 -0.05 15 6 0.00 -0.04 0.05 0.02 -0.01 -0.07 0.01 -0.03 -0.02 16 6 -0.03 -0.04 -0.09 0.01 -0.01 -0.08 -0.02 -0.03 -0.07 17 6 0.00 -0.03 0.06 0.03 0.01 -0.01 0.01 -0.00 -0.00 18 6 -0.03 -0.03 -0.09 0.01 0.00 -0.06 -0.02 -0.01 -0.04 19 1 -0.04 -0.05 -0.13 0.01 -0.01 -0.08 -0.03 -0.04 -0.09 20 6 -0.01 -0.03 -0.02 0.03 0.01 0.00 -0.00 0.00 -0.02 21 1 0.02 -0.03 0.12 0.04 0.01 0.03 0.03 0.01 0.03 22 1 -0.05 -0.03 -0.15 0.01 0.01 -0.06 -0.04 -0.00 -0.05 23 7 0.03 -0.05 0.12 0.03 -0.02 -0.13 0.06 -0.06 0.03 24 8 0.09 -0.08 0.22 0.14 -0.02 -0.04 0.37 -0.15 0.42 25 8 -0.01 -0.02 0.07 -0.08 -0.03 -0.28 -0.21 0.01 -0.33 26 7 -0.02 -0.02 -0.03 0.04 0.02 0.09 0.00 0.02 0.00 27 8 -0.04 -0.02 -0.20 -0.01 0.01 -0.26 0.03 0.03 0.33 28 8 0.01 -0.01 0.13 0.10 0.03 0.53 -0.03 0.02 -0.31 4 5 6 A A A Frequencies -- 53.5207 99.3540 108.0576 Red. masses -- 8.7914 4.6772 4.8340 Frc consts -- 0.0148 0.0272 0.0333 IR Inten -- 1.4812 0.3170 26.0212 Dip. str. -- 110.4098 12.7299 960.6825 Rot. str. -- 2.0159 3.2196 11.1892 E-M angle -- 78.0240 74.1355 85.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.03 -0.07 -0.04 -0.02 -0.02 -0.03 2 6 -0.05 -0.03 0.02 0.09 0.04 -0.03 -0.01 0.05 0.06 3 6 -0.05 -0.03 0.02 -0.06 0.06 -0.07 -0.03 0.06 -0.04 4 1 0.13 -0.01 -0.04 -0.08 -0.08 -0.05 0.00 -0.07 -0.04 5 1 -0.14 -0.02 -0.03 0.20 -0.01 -0.01 -0.03 0.11 0.10 6 1 0.00 -0.06 0.10 -0.12 0.14 -0.09 -0.07 0.09 -0.09 7 6 -0.18 -0.00 -0.04 -0.12 0.07 -0.10 -0.03 0.12 -0.05 8 1 -0.18 -0.04 0.03 -0.26 0.20 -0.15 -0.34 0.50 -0.31 9 8 -0.28 0.07 -0.15 -0.05 -0.05 -0.07 0.29 -0.21 0.19 10 6 0.01 -0.07 0.14 0.18 0.22 -0.05 0.01 -0.02 0.15 11 1 -0.07 -0.08 0.22 0.25 0.38 -0.07 -0.00 0.07 0.21 12 1 0.04 -0.06 0.11 0.32 0.15 -0.02 0.05 -0.08 0.24 13 1 0.10 -0.08 0.18 0.03 0.28 -0.08 0.02 -0.09 0.09 14 6 0.02 0.01 -0.16 -0.02 -0.10 0.02 -0.02 -0.01 -0.07 15 6 0.03 0.01 -0.07 0.01 -0.07 0.00 -0.02 -0.01 -0.03 16 6 0.02 0.01 -0.27 -0.04 -0.08 0.08 -0.04 -0.01 -0.13 17 6 0.04 -0.00 -0.02 0.01 -0.03 -0.00 -0.02 -0.00 -0.03 18 6 0.03 -0.00 -0.20 -0.05 -0.04 0.10 -0.04 -0.00 -0.14 19 1 0.01 0.01 -0.37 -0.06 -0.09 0.12 -0.04 -0.01 -0.17 20 6 0.04 -0.00 -0.05 -0.02 -0.01 0.03 -0.03 -0.00 -0.07 21 1 0.05 -0.01 0.08 0.04 -0.02 -0.03 -0.01 -0.00 0.01 22 1 0.03 -0.00 -0.25 -0.07 -0.02 0.15 -0.05 -0.00 -0.18 23 7 0.03 0.02 0.03 0.04 -0.08 0.04 -0.02 -0.00 -0.01 24 8 -0.10 0.03 -0.08 -0.01 -0.07 -0.02 -0.04 -0.01 -0.02 25 8 0.17 0.03 0.22 0.13 -0.10 0.16 0.00 0.00 0.02 26 7 0.07 -0.01 0.12 -0.03 0.06 -0.00 -0.02 0.01 0.01 27 8 0.11 -0.01 0.35 -0.10 0.09 -0.03 -0.02 0.02 0.07 28 8 0.05 -0.02 0.06 0.02 0.09 -0.02 -0.00 0.02 0.04 7 8 9 A A A Frequencies -- 137.6167 152.5625 162.6547 Red. masses -- 4.0755 6.0241 8.5959 Frc consts -- 0.0455 0.0826 0.1340 IR Inten -- 7.2861 4.6053 11.3638 Dip. str. -- 211.2169 120.4255 278.7178 Rot. str. -- -1.3850 -15.0627 -0.7452 E-M angle -- 90.9860 116.5622 91.4994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.08 0.00 -0.01 -0.01 -0.08 0.03 0.04 2 6 0.05 -0.00 0.01 0.01 -0.00 0.00 -0.07 0.03 0.00 3 6 0.00 -0.00 0.05 -0.01 0.01 -0.02 -0.07 0.02 0.04 4 1 -0.01 0.02 0.08 -0.02 -0.04 -0.02 -0.07 0.03 0.04 5 1 0.12 -0.07 -0.00 0.01 0.01 0.01 -0.03 -0.02 -0.01 6 1 -0.00 -0.01 0.03 -0.01 0.01 -0.02 -0.08 0.04 0.03 7 6 0.17 -0.07 0.14 -0.04 0.01 -0.04 -0.07 0.09 0.03 8 1 0.49 -0.35 0.25 -0.09 0.04 -0.04 -0.14 0.21 -0.09 9 8 0.04 0.17 0.11 -0.02 -0.04 -0.05 0.01 0.05 0.13 10 6 0.08 0.13 -0.06 0.03 0.01 0.03 -0.14 0.11 -0.16 11 1 0.14 0.17 -0.11 0.04 0.08 0.04 -0.09 -0.04 -0.27 12 1 0.15 0.13 -0.10 0.07 -0.03 0.07 -0.21 0.21 -0.28 13 1 -0.02 0.21 -0.04 0.00 -0.00 -0.00 -0.17 0.21 -0.08 14 6 -0.02 -0.05 0.02 0.01 0.00 0.04 -0.06 0.04 0.02 15 6 -0.01 -0.05 0.01 0.04 0.01 0.27 -0.04 0.06 -0.01 16 6 -0.05 -0.05 -0.13 -0.01 -0.00 -0.13 -0.06 0.05 -0.01 17 6 -0.02 -0.03 -0.02 0.06 0.01 0.41 -0.05 0.10 -0.03 18 6 -0.07 -0.03 -0.19 -0.01 0.00 -0.10 -0.05 0.07 -0.04 19 1 -0.07 -0.06 -0.18 -0.04 -0.01 -0.34 -0.06 0.04 -0.00 20 6 -0.04 -0.03 -0.09 0.03 0.00 0.19 -0.05 0.07 -0.04 21 1 0.00 -0.03 0.02 0.08 0.01 0.56 -0.05 0.11 -0.03 22 1 -0.09 -0.03 -0.29 -0.04 -0.00 -0.32 -0.07 0.09 -0.05 23 7 -0.02 -0.05 -0.01 -0.00 0.01 0.02 0.17 -0.03 -0.02 24 8 -0.02 -0.03 -0.05 0.01 0.14 -0.16 0.32 0.09 -0.06 25 8 -0.02 -0.07 -0.02 -0.06 -0.12 -0.09 0.25 -0.23 0.06 26 7 -0.04 0.03 0.01 0.01 -0.00 0.00 -0.04 -0.10 0.00 27 8 -0.07 0.05 0.08 -0.00 -0.01 -0.07 0.11 -0.17 0.01 28 8 0.01 0.05 0.04 -0.01 -0.01 -0.14 -0.19 -0.19 0.04 10 11 12 A A A Frequencies -- 188.0550 212.8724 231.1818 Red. masses -- 1.8869 1.5916 3.5238 Frc consts -- 0.0393 0.0425 0.1110 IR Inten -- 3.8973 0.3399 5.9089 Dip. str. -- 82.6781 6.3691 101.9672 Rot. str. -- -37.7742 2.8179 -12.1743 E-M angle -- 116.9132 55.2830 112.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.00 -0.01 -0.07 -0.03 -0.02 -0.11 2 6 0.01 0.01 -0.00 -0.01 -0.02 -0.05 -0.10 -0.08 -0.10 3 6 0.00 0.03 -0.06 -0.03 -0.02 -0.04 -0.11 -0.12 0.02 4 1 -0.02 -0.04 -0.03 0.01 0.02 -0.05 0.04 0.08 -0.05 5 1 0.03 0.05 0.04 -0.06 -0.03 -0.08 -0.17 -0.16 -0.21 6 1 0.00 0.02 -0.07 -0.00 -0.05 -0.03 -0.07 -0.15 0.06 7 6 0.08 -0.09 -0.00 0.05 -0.04 -0.01 -0.05 -0.01 0.03 8 1 0.23 -0.28 0.14 0.15 -0.12 0.01 0.03 0.04 -0.14 9 8 0.01 -0.04 -0.08 0.03 0.02 0.01 -0.00 0.11 0.22 10 6 0.07 -0.00 0.11 0.10 0.02 0.09 0.02 0.04 -0.01 11 1 0.21 0.46 0.15 -0.19 -0.34 0.27 0.17 0.49 0.01 12 1 0.24 -0.29 0.49 0.13 0.25 -0.32 0.26 -0.23 0.28 13 1 -0.16 -0.18 -0.20 0.47 0.19 0.47 -0.25 -0.05 -0.25 14 6 -0.02 0.02 -0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.13 15 6 -0.02 0.03 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.06 16 6 -0.03 0.03 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.05 17 6 -0.03 0.04 -0.02 -0.01 0.02 0.02 0.03 0.00 0.05 18 6 -0.03 0.04 0.01 -0.02 0.02 0.05 0.03 -0.01 0.10 19 1 -0.04 0.02 0.02 -0.04 0.00 -0.02 0.00 -0.01 -0.09 20 6 -0.03 0.04 -0.00 -0.02 0.02 0.04 0.05 -0.00 0.11 21 1 -0.02 0.04 -0.03 0.00 0.02 0.02 0.03 -0.00 0.07 22 1 -0.03 0.04 0.03 -0.01 0.02 0.08 0.03 -0.00 0.17 23 7 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 24 8 0.03 0.03 0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 25 8 0.02 -0.00 0.01 0.01 0.01 0.01 0.02 0.06 0.00 26 7 -0.04 -0.01 0.00 -0.03 -0.00 0.01 0.04 -0.00 0.02 27 8 0.01 -0.04 0.00 -0.01 -0.02 -0.02 0.04 -0.00 -0.05 28 8 -0.08 -0.04 0.02 -0.06 -0.02 -0.01 0.04 -0.00 -0.05 13 14 15 A A A Frequencies -- 244.9016 312.4207 316.9120 Red. masses -- 3.9660 5.0695 6.1718 Frc consts -- 0.1401 0.2915 0.3652 IR Inten -- 0.9350 1.7574 2.0496 Dip. str. -- 15.2311 22.4405 25.8005 Rot. str. -- 17.7111 -52.1457 6.4676 E-M angle -- 70.6081 164.8177 76.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.06 -0.04 -0.14 0.05 -0.17 -0.09 -0.03 2 6 -0.07 0.17 -0.01 0.06 0.03 0.14 -0.17 -0.06 -0.03 3 6 -0.10 0.21 -0.06 -0.09 0.11 -0.05 -0.17 -0.01 -0.13 4 1 -0.02 0.10 -0.06 -0.03 -0.29 0.00 -0.28 -0.16 -0.09 5 1 -0.11 0.27 0.05 0.19 0.08 0.26 -0.12 -0.04 0.01 6 1 -0.12 0.24 -0.05 -0.16 0.19 -0.11 -0.15 -0.08 -0.18 7 6 0.06 -0.06 0.08 0.01 -0.01 0.03 0.00 -0.06 -0.07 8 1 0.32 -0.38 0.32 0.14 -0.17 0.14 0.18 -0.20 -0.05 9 8 0.01 -0.04 0.00 -0.00 -0.02 0.01 0.01 -0.01 0.01 10 6 -0.16 -0.01 0.05 -0.07 0.02 -0.04 -0.04 0.11 0.08 11 1 -0.22 -0.11 0.07 0.01 -0.16 -0.21 -0.12 0.14 0.19 12 1 -0.31 0.02 0.10 -0.25 0.12 -0.12 0.17 0.12 -0.07 13 1 -0.04 -0.12 0.02 -0.12 0.07 -0.02 0.01 0.23 0.22 14 6 -0.03 0.01 -0.09 -0.02 -0.12 -0.02 -0.09 -0.02 0.16 15 6 -0.03 -0.02 -0.05 0.09 -0.05 -0.05 -0.00 0.03 0.14 16 6 0.04 -0.03 -0.05 -0.10 -0.08 -0.05 -0.02 -0.05 0.16 17 6 -0.01 -0.05 0.03 0.10 0.08 0.05 -0.00 0.02 -0.05 18 6 0.05 -0.07 0.07 -0.09 0.07 0.01 -0.02 -0.05 -0.08 19 1 0.07 -0.00 -0.07 -0.17 -0.13 -0.07 0.03 -0.02 0.24 20 6 0.04 -0.07 0.08 0.03 0.13 0.08 0.06 -0.01 -0.20 21 1 -0.04 -0.08 0.05 0.17 0.12 0.07 -0.06 -0.01 -0.06 22 1 0.08 -0.08 0.12 -0.20 0.13 0.00 -0.09 -0.01 -0.12 23 7 0.02 -0.05 -0.02 0.04 -0.03 -0.04 -0.01 0.04 0.07 24 8 0.04 -0.05 -0.01 -0.11 -0.15 -0.01 0.01 0.11 -0.01 25 8 0.06 -0.09 0.04 0.02 0.17 -0.03 -0.06 -0.02 -0.01 26 7 0.04 -0.01 0.01 0.06 0.06 0.02 0.16 0.00 -0.08 27 8 -0.05 0.03 -0.03 0.22 -0.02 -0.05 0.20 -0.01 0.03 28 8 0.12 0.04 -0.04 -0.10 -0.02 -0.01 0.20 0.02 0.02 16 17 18 A A A Frequencies -- 352.4822 372.8011 402.1858 Red. masses -- 7.9810 4.0602 4.2817 Frc consts -- 0.5842 0.3325 0.4081 IR Inten -- 1.7098 2.5752 0.8372 Dip. str. -- 19.3518 27.5579 8.3043 Rot. str. -- 2.8328 23.3084 -0.5030 E-M angle -- 83.7997 38.4771 91.8782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.17 0.07 -0.01 -0.04 0.09 0.01 -0.12 0.01 2 6 0.00 -0.06 0.16 -0.12 -0.09 0.17 0.18 -0.01 0.04 3 6 -0.05 0.00 -0.05 0.10 -0.10 0.05 -0.07 0.06 -0.05 4 1 -0.04 -0.36 0.01 0.09 -0.20 0.06 0.03 -0.18 -0.01 5 1 0.14 -0.03 0.26 -0.08 -0.09 0.18 0.30 0.01 0.13 6 1 -0.07 -0.01 -0.11 0.20 -0.28 0.01 -0.17 0.22 -0.05 7 6 0.02 -0.02 -0.03 0.08 0.01 -0.04 -0.05 -0.02 0.02 8 1 0.10 -0.10 0.02 -0.00 0.07 -0.04 0.03 -0.07 0.03 9 8 0.02 -0.02 -0.03 0.06 -0.04 -0.13 -0.03 0.02 0.08 10 6 -0.04 0.07 -0.01 -0.09 0.18 0.04 0.10 -0.12 -0.07 11 1 0.05 -0.00 -0.15 0.03 0.24 -0.07 0.12 -0.25 -0.15 12 1 -0.05 0.16 -0.14 0.08 0.21 -0.12 -0.09 -0.07 -0.04 13 1 -0.15 0.22 0.07 -0.28 0.41 0.15 0.13 -0.18 -0.11 14 6 -0.05 -0.03 0.00 -0.03 0.06 -0.06 -0.03 -0.00 -0.06 15 6 0.04 0.05 -0.06 -0.07 0.03 -0.07 -0.04 0.03 0.06 16 6 -0.04 -0.06 -0.04 -0.01 0.05 -0.15 -0.04 0.00 -0.17 17 6 0.03 -0.12 0.01 -0.06 0.02 -0.05 -0.05 0.02 -0.16 18 6 -0.03 -0.17 0.01 0.03 0.02 0.08 -0.00 0.01 0.14 19 1 0.03 -0.02 -0.08 0.00 0.06 -0.25 -0.05 0.01 -0.29 20 6 -0.00 -0.16 0.07 0.02 0.01 0.12 0.00 0.00 0.03 21 1 -0.06 -0.17 0.03 -0.09 0.01 -0.13 -0.10 0.01 -0.33 22 1 0.01 -0.19 0.01 0.06 0.02 0.15 0.01 0.01 0.34 23 7 0.12 0.21 -0.05 -0.07 -0.02 -0.01 -0.08 0.06 0.09 24 8 0.14 0.21 -0.02 -0.01 -0.02 0.03 0.03 0.18 0.02 25 8 0.12 0.34 -0.03 -0.04 -0.10 0.02 -0.10 -0.11 0.03 26 7 -0.07 -0.12 0.03 0.05 0.01 0.04 0.04 -0.00 0.01 27 8 -0.26 -0.04 0.02 0.05 0.00 -0.04 0.05 -0.00 -0.02 28 8 0.06 -0.04 -0.02 0.06 0.02 -0.04 0.06 0.01 -0.01 19 20 21 A A A Frequencies -- 453.4211 461.4740 515.2853 Red. masses -- 3.7671 4.8403 5.3572 Frc consts -- 0.4563 0.6073 0.8381 IR Inten -- 1.0037 4.6424 8.4373 Dip. str. -- 8.8310 40.1327 65.3225 Rot. str. -- 32.7686 42.6458 -30.7905 E-M angle -- 35.8785 50.1352 125.6831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 -0.10 0.09 0.13 -0.03 -0.06 0.01 2 6 -0.09 0.04 -0.10 0.06 0.03 -0.12 0.00 -0.06 0.00 3 6 0.04 -0.01 0.04 0.08 -0.03 0.07 -0.11 0.03 -0.12 4 1 -0.11 0.27 0.04 -0.22 0.34 0.18 -0.14 -0.20 -0.07 5 1 -0.20 0.02 -0.18 0.09 -0.02 -0.14 0.09 -0.02 0.08 6 1 0.07 -0.07 0.02 -0.03 0.07 -0.03 -0.12 0.07 -0.08 7 6 0.02 0.03 0.01 0.02 0.04 0.03 -0.06 -0.05 -0.06 8 1 -0.05 0.08 -0.00 -0.15 0.19 -0.02 0.08 -0.14 -0.07 9 8 0.01 -0.01 -0.04 0.00 -0.00 -0.05 -0.02 0.01 0.07 10 6 -0.05 0.03 0.03 0.11 -0.10 -0.02 0.03 -0.02 -0.01 11 1 -0.11 0.10 0.14 -0.02 -0.08 0.15 0.02 -0.03 -0.01 12 1 0.04 -0.02 0.07 0.12 -0.15 0.06 0.05 -0.02 -0.04 13 1 0.02 -0.01 0.03 0.29 -0.22 -0.04 0.02 0.01 0.02 14 6 0.02 -0.08 0.12 -0.14 -0.01 0.14 0.06 0.12 0.23 15 6 0.11 -0.06 0.21 -0.13 0.03 -0.13 0.02 0.06 0.08 16 6 -0.04 -0.10 -0.16 -0.15 -0.05 -0.01 0.09 0.15 -0.03 17 6 0.05 -0.03 -0.18 -0.11 0.03 0.00 -0.03 0.11 -0.11 18 6 -0.02 -0.04 0.11 -0.14 -0.05 -0.06 0.10 0.15 -0.08 19 1 -0.10 -0.12 -0.44 -0.13 -0.03 -0.11 0.07 0.16 -0.30 20 6 0.02 -0.00 0.04 -0.01 -0.01 0.17 0.04 0.07 0.15 21 1 0.02 -0.02 -0.52 -0.17 -0.01 -0.04 -0.06 0.12 -0.44 22 1 -0.05 -0.02 0.19 -0.23 -0.02 -0.25 0.11 0.13 -0.36 23 7 0.10 -0.02 0.07 -0.02 0.02 -0.09 0.04 -0.06 -0.04 24 8 -0.01 0.00 -0.05 0.04 -0.03 0.01 -0.06 -0.17 0.01 25 8 0.00 0.07 -0.04 0.06 0.06 0.02 0.05 0.00 -0.04 26 7 -0.02 0.02 0.01 0.09 -0.02 0.06 -0.01 -0.10 0.06 27 8 0.01 0.01 -0.01 0.08 -0.03 -0.04 -0.17 -0.04 0.00 28 8 -0.07 -0.01 0.01 0.15 0.01 -0.06 0.09 -0.05 -0.03 22 23 24 A A A Frequencies -- 541.3731 604.8927 654.5218 Red. masses -- 6.1667 4.7370 5.5973 Frc consts -- 1.0649 1.0212 1.4128 IR Inten -- 8.8023 1.5142 7.4929 Dip. str. -- 64.8641 9.9867 45.6704 Rot. str. -- -108.1578 22.0754 -2.1682 E-M angle -- 170.7550 56.0209 102.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.09 -0.01 -0.12 0.13 -0.00 -0.19 2 6 0.01 0.03 0.00 -0.02 0.05 -0.01 0.05 0.07 0.06 3 6 0.06 -0.01 0.07 0.04 0.01 0.02 0.11 -0.01 -0.03 4 1 0.10 0.09 0.04 0.10 0.03 -0.11 0.18 -0.18 -0.24 5 1 -0.03 0.01 -0.04 -0.16 0.05 -0.10 -0.06 0.09 0.01 6 1 0.06 -0.02 0.04 0.12 -0.06 0.09 0.25 -0.09 0.18 7 6 0.03 0.03 0.04 0.00 -0.00 0.01 -0.04 -0.07 -0.03 8 1 -0.05 0.08 0.05 0.02 -0.02 0.04 0.01 -0.09 -0.04 9 8 0.01 -0.00 -0.04 -0.00 -0.00 0.01 -0.03 0.01 0.07 10 6 -0.00 0.01 0.00 -0.07 0.05 0.03 -0.04 0.04 0.03 11 1 0.00 -0.00 -0.01 -0.05 0.04 -0.00 0.03 -0.02 -0.09 12 1 -0.04 0.01 0.02 -0.11 0.06 0.04 -0.16 0.09 0.03 13 1 -0.00 -0.02 -0.02 -0.10 0.04 0.00 -0.10 0.04 -0.01 14 6 -0.04 -0.05 -0.14 0.10 -0.15 -0.03 0.06 0.13 -0.01 15 6 0.03 -0.01 0.10 0.08 -0.09 -0.10 0.04 0.03 0.13 16 6 -0.14 0.01 -0.04 -0.02 -0.10 0.14 -0.22 0.24 0.07 17 6 0.00 0.16 0.09 0.10 0.04 -0.14 -0.00 -0.19 -0.04 18 6 -0.11 0.17 0.14 -0.09 0.10 -0.14 -0.22 -0.08 0.00 19 1 -0.24 -0.06 0.10 -0.18 -0.21 0.21 -0.23 0.24 -0.04 20 6 -0.08 0.13 -0.19 0.02 0.09 0.18 -0.15 -0.10 0.06 21 1 0.14 0.23 0.23 0.25 0.15 -0.25 -0.09 -0.22 -0.26 22 1 -0.20 0.25 0.49 -0.26 0.16 -0.44 -0.04 -0.19 -0.16 23 7 0.08 -0.04 0.05 -0.07 0.04 0.06 0.03 -0.01 -0.03 24 8 -0.04 -0.06 -0.04 0.02 0.15 0.02 -0.01 -0.06 0.00 25 8 0.01 0.04 -0.04 -0.09 -0.06 0.05 0.05 0.01 -0.02 26 7 0.02 -0.18 -0.10 0.02 -0.06 0.12 -0.01 0.01 -0.00 27 8 -0.15 -0.12 0.06 -0.08 -0.04 -0.03 0.12 -0.05 -0.01 28 8 0.28 -0.07 -0.00 0.06 -0.04 -0.05 0.07 0.06 -0.01 25 26 27 A A A Frequencies -- 697.8622 723.7778 740.0622 Red. masses -- 5.8193 5.4364 5.5667 Frc consts -- 1.6698 1.6779 1.7963 IR Inten -- 22.3612 16.4476 19.7584 Dip. str. -- 127.8298 90.6577 106.5102 Rot. str. -- -23.2171 -22.9382 140.9185 E-M angle -- 121.8286 108.9633 37.1401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.16 0.03 0.01 0.03 0.13 -0.01 -0.03 2 6 -0.10 -0.13 -0.08 -0.01 0.03 -0.04 -0.10 -0.18 -0.01 3 6 -0.17 0.10 0.06 0.04 0.02 -0.06 -0.18 0.13 0.04 4 1 -0.02 0.14 0.22 -0.17 0.01 -0.03 0.17 -0.05 -0.03 5 1 -0.05 -0.16 -0.08 -0.03 0.05 -0.03 -0.27 -0.20 -0.14 6 1 -0.26 0.10 -0.16 0.06 0.03 0.01 -0.05 -0.07 0.01 7 6 0.05 0.15 0.10 -0.04 -0.07 -0.07 0.02 0.20 0.13 8 1 0.03 0.09 0.22 0.01 -0.08 -0.11 0.13 -0.02 0.36 9 8 0.04 -0.03 -0.10 -0.02 0.01 0.06 0.05 -0.05 -0.08 10 6 0.05 -0.06 -0.05 -0.05 0.03 0.02 0.05 -0.07 -0.04 11 1 -0.00 0.03 0.06 -0.09 0.05 0.08 0.15 0.01 -0.13 12 1 0.25 -0.12 -0.09 -0.03 0.01 0.04 0.22 -0.06 -0.17 13 1 0.08 -0.02 0.01 -0.00 0.01 0.03 -0.11 0.10 0.02 14 6 0.02 0.09 -0.06 0.12 -0.03 0.29 0.11 -0.05 0.01 15 6 0.19 0.09 -0.09 0.07 -0.03 -0.20 -0.07 -0.14 0.08 16 6 -0.12 0.20 0.02 -0.06 0.01 -0.12 0.05 0.01 0.01 17 6 0.25 -0.13 -0.05 0.17 -0.06 0.09 -0.11 -0.06 0.03 18 6 -0.10 -0.04 -0.01 -0.04 0.05 0.15 0.03 0.11 0.02 19 1 -0.05 0.24 0.20 -0.19 -0.04 -0.54 -0.12 -0.09 -0.18 20 6 0.02 -0.03 0.00 -0.02 0.03 -0.09 -0.14 -0.00 0.05 21 1 0.30 -0.11 0.07 0.33 0.02 0.29 -0.04 0.00 -0.21 22 1 0.03 -0.10 0.07 -0.06 0.06 0.12 0.08 0.07 -0.20 23 7 0.04 0.04 0.08 -0.17 0.07 -0.17 -0.10 -0.04 -0.11 24 8 -0.09 0.00 0.04 0.03 0.04 0.08 0.12 0.01 -0.03 25 8 -0.02 -0.12 -0.04 0.00 -0.07 0.07 -0.00 0.10 0.08 26 7 0.01 -0.01 0.06 -0.02 -0.02 -0.14 -0.07 0.00 -0.11 27 8 -0.03 -0.01 -0.01 -0.02 -0.02 0.04 0.08 -0.07 0.03 28 8 -0.01 -0.03 -0.02 0.02 -0.02 0.04 0.06 0.09 0.03 28 29 30 A A A Frequencies -- 758.9809 789.1499 809.7338 Red. masses -- 4.9469 7.0296 3.3610 Frc consts -- 1.6790 2.5793 1.2984 IR Inten -- 26.2905 11.1326 5.9524 Dip. str. -- 138.1898 56.2786 29.3261 Rot. str. -- -89.3858 14.3040 5.5589 E-M angle -- 119.0596 82.7479 81.0974 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.12 0.02 -0.13 -0.17 0.01 -0.14 -0.15 2 6 -0.03 -0.06 -0.01 -0.02 0.01 -0.03 -0.04 0.00 -0.05 3 6 -0.01 0.04 -0.08 0.03 0.04 0.06 0.09 0.07 0.02 4 1 -0.04 0.01 0.05 -0.02 -0.25 -0.23 -0.11 -0.37 -0.26 5 1 -0.00 0.02 0.07 -0.10 -0.05 -0.13 -0.05 -0.02 -0.08 6 1 0.02 0.05 -0.00 0.16 -0.13 0.08 0.22 -0.10 0.06 7 6 -0.05 -0.07 -0.10 0.03 0.12 0.15 0.01 0.10 0.14 8 1 0.04 -0.10 -0.14 -0.01 0.05 0.29 -0.05 0.04 0.30 9 8 -0.01 0.01 0.05 -0.00 -0.03 -0.03 -0.02 -0.02 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 11 1 -0.00 0.05 0.02 -0.01 -0.00 -0.00 -0.06 0.04 0.06 12 1 0.11 -0.02 -0.05 -0.02 -0.00 0.01 0.06 -0.03 -0.01 13 1 -0.04 0.06 0.05 0.02 -0.03 -0.03 0.05 -0.02 -0.00 14 6 0.08 -0.01 0.09 -0.01 -0.01 0.07 -0.00 0.02 0.14 15 6 -0.04 -0.12 -0.08 0.02 0.07 0.20 -0.06 0.02 -0.17 16 6 0.01 0.04 -0.07 -0.01 -0.05 -0.03 0.00 0.01 0.01 17 6 -0.04 -0.07 -0.02 -0.01 0.06 0.01 -0.07 0.03 -0.00 18 6 0.01 0.08 -0.02 -0.01 -0.05 -0.03 0.02 -0.03 0.06 19 1 -0.03 -0.01 0.26 0.02 -0.04 0.09 -0.02 0.02 -0.44 20 6 -0.14 -0.01 -0.13 0.05 0.01 -0.22 0.00 -0.01 -0.03 21 1 0.16 -0.00 0.51 -0.09 0.01 0.05 -0.06 -0.00 0.39 22 1 0.17 0.04 0.48 -0.04 0.00 0.46 0.00 -0.04 -0.20 23 7 0.05 -0.08 0.11 -0.15 0.10 -0.26 0.13 -0.03 0.17 24 8 0.05 0.03 -0.08 -0.00 -0.04 0.10 -0.04 0.01 -0.04 25 8 -0.05 0.07 0.01 0.09 -0.04 0.03 -0.03 0.00 -0.05 26 7 -0.02 0.01 0.31 0.10 0.01 0.34 0.01 0.00 -0.00 27 8 0.05 -0.07 -0.10 -0.05 0.06 -0.09 0.00 0.01 -0.00 28 8 0.03 0.08 -0.10 -0.04 -0.07 -0.09 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 815.7149 830.7815 856.7357 Red. masses -- 3.5116 2.4701 12.5260 Frc consts -- 1.3767 1.0045 5.4170 IR Inten -- 11.3174 15.5626 36.6533 Dip. str. -- 55.3497 74.7315 170.6764 Rot. str. -- -45.8739 -13.5885 4.2186 E-M angle -- 146.3950 105.2697 85.0260 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.17 0.07 -0.05 -0.12 0.07 0.03 0.06 0.01 2 6 -0.09 -0.14 0.01 -0.07 0.00 -0.13 0.00 -0.01 0.03 3 6 0.08 0.17 -0.11 0.18 0.08 -0.01 -0.05 0.00 -0.00 4 1 0.13 -0.32 -0.11 -0.08 -0.36 -0.02 0.06 0.07 0.02 5 1 -0.12 0.05 0.14 0.25 0.11 0.16 -0.09 -0.02 -0.04 6 1 0.34 -0.04 0.15 0.06 0.21 -0.10 0.03 -0.07 0.08 7 6 -0.07 -0.00 -0.05 0.00 -0.02 0.05 -0.01 -0.00 -0.03 8 1 0.04 -0.16 0.08 -0.16 0.09 0.05 0.06 -0.05 -0.03 9 8 -0.02 -0.01 0.07 -0.05 0.01 0.05 0.01 0.00 -0.01 10 6 0.04 -0.08 -0.03 -0.06 0.02 -0.03 0.02 -0.01 0.01 11 1 0.14 0.09 -0.08 -0.30 0.20 0.32 0.10 -0.05 -0.10 12 1 0.38 -0.08 -0.25 0.23 -0.11 0.00 -0.03 0.02 -0.02 13 1 -0.13 0.19 0.12 0.17 -0.02 0.07 -0.06 0.02 -0.01 14 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.01 -0.07 0.01 15 6 -0.02 0.03 0.00 0.02 -0.02 0.04 0.03 0.12 -0.01 16 6 -0.05 -0.09 -0.01 0.03 0.01 -0.04 0.13 -0.25 0.00 17 6 -0.03 0.07 0.01 0.02 -0.03 0.01 -0.04 0.06 0.01 18 6 -0.08 -0.09 -0.01 0.03 0.05 -0.05 0.05 -0.02 0.01 19 1 -0.02 -0.08 0.19 0.06 0.02 0.35 0.09 -0.27 -0.09 20 6 0.07 0.01 0.02 -0.03 -0.00 0.05 -0.12 0.00 0.00 21 1 -0.13 0.02 -0.07 0.03 -0.00 -0.19 -0.05 0.05 0.04 22 1 -0.21 -0.02 0.11 0.11 0.02 0.17 -0.01 0.00 -0.07 23 7 0.02 0.03 0.00 -0.03 0.00 -0.03 0.14 0.31 -0.03 24 8 -0.04 -0.00 0.02 0.01 0.00 0.00 -0.28 0.04 0.22 25 8 0.02 -0.03 -0.02 0.00 0.01 0.01 0.21 -0.21 -0.21 26 7 0.06 -0.00 -0.05 -0.05 -0.00 -0.04 -0.31 -0.01 0.06 27 8 -0.03 0.06 0.01 0.02 -0.04 0.01 0.11 -0.32 -0.01 28 8 -0.02 -0.07 0.01 0.01 0.05 0.01 0.07 0.33 -0.02 34 35 36 A A A Frequencies -- 881.7343 926.0517 953.6867 Red. masses -- 1.6290 4.1604 2.1100 Frc consts -- 0.7462 2.1021 1.1307 IR Inten -- 33.6039 38.4473 66.8364 Dip. str. -- 152.0407 165.6297 279.5855 Rot. str. -- -4.1643 31.0853 38.3796 E-M angle -- 92.6279 61.3182 59.9267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.13 -0.11 0.06 -0.09 0.05 -0.04 2 6 0.02 0.02 0.02 0.01 -0.04 -0.10 -0.01 0.03 0.05 3 6 -0.05 -0.03 0.01 -0.05 0.04 0.07 0.04 -0.03 -0.04 4 1 -0.11 -0.02 -0.10 0.29 0.22 0.22 -0.19 -0.01 -0.09 5 1 -0.07 -0.08 -0.13 0.07 -0.12 -0.14 -0.07 0.15 0.12 6 1 0.09 -0.19 0.08 -0.29 0.33 -0.02 0.04 -0.07 -0.11 7 6 -0.00 0.04 0.02 0.01 -0.04 -0.07 0.01 0.00 0.06 8 1 0.06 -0.04 0.06 0.05 -0.02 -0.15 -0.10 0.08 0.05 9 8 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.00 0.01 10 6 0.01 0.02 0.01 -0.10 0.08 0.02 0.04 -0.05 -0.00 11 1 0.04 -0.08 -0.06 -0.26 0.07 0.20 0.17 -0.01 -0.13 12 1 -0.15 0.04 0.06 -0.12 0.01 0.15 0.13 -0.00 -0.14 13 1 0.01 -0.06 -0.06 0.06 -0.06 -0.01 -0.11 0.10 0.06 14 6 0.02 0.00 0.10 0.11 -0.05 0.01 -0.03 -0.02 -0.01 15 6 -0.01 0.00 -0.04 -0.07 -0.07 0.01 -0.00 -0.05 0.07 16 6 -0.01 0.00 -0.11 -0.01 0.02 -0.01 0.01 0.01 -0.00 17 6 -0.01 0.00 0.03 -0.15 -0.07 0.01 -0.01 -0.08 -0.15 18 6 -0.01 -0.00 -0.09 -0.00 0.10 -0.00 0.03 0.09 -0.02 19 1 0.07 0.01 0.65 -0.21 -0.12 0.05 -0.04 -0.03 0.07 20 6 0.01 -0.00 0.07 -0.10 -0.04 0.02 -0.04 -0.01 0.08 21 1 -0.05 -0.01 -0.14 -0.24 -0.13 0.10 0.21 -0.03 0.78 22 1 0.09 0.00 0.58 0.07 0.07 0.01 0.08 0.07 0.06 23 7 0.02 0.00 0.02 0.07 0.11 0.02 0.00 0.05 -0.03 24 8 -0.01 0.01 -0.00 -0.09 0.03 0.07 -0.02 0.01 0.03 25 8 -0.00 -0.00 -0.01 0.10 -0.04 -0.09 0.04 -0.01 -0.02 26 7 -0.01 -0.00 -0.06 0.13 0.01 -0.02 0.03 0.00 -0.05 27 8 0.00 0.00 0.02 -0.00 0.14 -0.00 0.00 0.04 0.01 28 8 0.00 -0.00 0.02 -0.01 -0.12 0.00 0.00 -0.04 0.01 37 38 39 A A A Frequencies -- 956.2380 962.2544 1016.6978 Red. masses -- 1.4903 1.8678 1.3761 Frc consts -- 0.8029 1.0190 0.8381 IR Inten -- 14.9206 2.1253 0.3417 Dip. str. -- 62.2483 8.8114 1.3410 Rot. str. -- 3.8275 -27.0936 0.1588 E-M angle -- 87.8659 134.4296 84.7544 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.07 -0.08 -0.04 -0.01 0.01 0.01 2 6 0.00 -0.01 -0.03 0.01 -0.03 -0.04 -0.00 -0.00 0.01 3 6 -0.05 0.02 0.02 0.01 0.02 0.04 0.00 0.00 0.00 4 1 0.07 -0.27 -0.02 0.19 0.39 0.15 0.02 -0.04 0.00 5 1 0.15 -0.25 -0.14 -0.12 0.12 0.01 0.02 -0.02 0.01 6 1 0.19 -0.21 0.23 -0.32 0.40 -0.15 0.02 -0.01 0.02 7 6 -0.03 0.02 -0.05 0.03 -0.03 -0.00 -0.00 -0.00 -0.01 8 1 0.14 -0.13 0.00 -0.06 0.07 -0.08 0.01 -0.01 -0.01 9 8 0.02 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.01 0.07 -0.02 -0.05 -0.02 0.04 0.00 0.00 -0.01 11 1 -0.21 -0.06 0.16 0.06 0.08 -0.05 -0.02 0.00 0.02 12 1 -0.20 -0.01 0.23 0.09 0.03 -0.11 0.01 -0.01 0.01 13 1 0.27 -0.24 -0.15 -0.22 0.18 0.12 0.04 -0.02 -0.01 14 6 -0.00 0.01 -0.02 0.04 0.02 0.04 -0.01 0.00 -0.02 15 6 0.01 0.01 0.05 0.01 0.05 0.02 -0.00 -0.00 -0.01 16 6 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.12 17 6 -0.01 0.04 -0.10 -0.03 0.10 -0.07 0.01 -0.01 0.01 18 6 -0.02 -0.05 0.01 -0.03 -0.11 -0.03 -0.02 0.01 -0.13 19 1 0.04 0.02 0.00 0.07 0.05 0.06 -0.08 -0.02 -0.65 20 6 0.03 0.01 0.04 0.06 0.01 0.04 0.00 0.00 0.03 21 1 0.11 0.06 0.51 0.02 0.09 0.43 -0.01 -0.01 -0.05 22 1 -0.05 -0.04 -0.04 -0.03 -0.10 0.20 0.09 0.02 0.72 23 7 -0.02 -0.01 -0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 24 8 0.02 -0.01 -0.01 0.02 -0.02 -0.02 -0.00 0.00 -0.00 25 8 -0.01 0.01 0.02 -0.02 0.01 0.02 -0.00 -0.00 -0.00 26 7 -0.02 -0.00 -0.02 -0.04 -0.00 -0.02 -0.00 -0.00 -0.02 27 8 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 28 8 0.00 0.02 0.01 -0.00 0.04 0.01 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1039.1877 1057.2846 1071.2494 Red. masses -- 1.9445 2.1722 1.6757 Frc consts -- 1.2372 1.4307 1.1330 IR Inten -- 48.5925 83.4509 8.8156 Dip. str. -- 186.5445 314.8811 32.8297 Rot. str. -- -55.6654 7.6243 -14.9132 E-M angle -- 111.7336 89.0731 96.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 0.01 -0.02 -0.05 -0.03 -0.01 0.03 -0.06 2 6 -0.04 0.01 -0.02 -0.09 0.06 0.01 0.01 0.06 0.06 3 6 0.10 0.08 0.06 -0.07 0.12 0.14 -0.02 -0.09 0.10 4 1 -0.12 0.49 0.20 0.08 -0.19 -0.05 0.13 -0.08 -0.05 5 1 -0.20 0.02 -0.10 -0.15 0.17 0.07 0.18 0.21 0.29 6 1 0.24 -0.07 0.13 0.17 0.06 0.64 -0.18 0.20 0.21 7 6 -0.10 0.06 -0.13 0.08 -0.14 -0.06 -0.06 0.07 -0.06 8 1 0.36 -0.45 0.19 -0.18 0.28 -0.44 0.34 -0.30 0.09 9 8 0.02 -0.02 0.04 0.02 0.04 -0.04 0.04 -0.01 -0.02 10 6 0.05 -0.02 0.03 0.07 -0.05 -0.04 -0.04 -0.06 -0.09 11 1 0.18 -0.11 -0.17 0.12 -0.05 -0.10 -0.18 0.25 0.22 12 1 -0.11 0.08 -0.03 0.08 -0.03 -0.08 0.42 -0.19 -0.13 13 1 -0.13 0.03 -0.04 0.02 -0.02 -0.04 0.15 0.06 0.13 14 6 -0.05 -0.01 -0.02 -0.04 0.00 0.02 0.01 0.01 0.03 15 6 0.01 0.03 0.01 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 16 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 17 6 0.02 -0.04 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 18 6 0.03 0.05 -0.01 0.01 0.04 0.00 -0.01 -0.01 0.00 19 1 -0.03 -0.01 -0.01 -0.01 -0.02 0.03 0.03 0.01 0.03 20 6 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 21 1 -0.04 -0.07 0.01 -0.03 -0.06 0.01 0.05 0.03 -0.01 22 1 0.06 0.03 -0.02 -0.01 0.05 -0.01 -0.03 0.00 0.01 23 7 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 8 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 25 8 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 26 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1088.6120 1107.9435 1141.4191 Red. masses -- 1.9229 1.2169 1.6035 Frc consts -- 1.3426 0.8801 1.2308 IR Inten -- 81.4821 17.9774 8.7531 Dip. str. -- 298.6047 64.7317 30.5930 Rot. str. -- 54.2911 26.0742 19.9019 E-M angle -- 67.7968 66.5406 68.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.01 -0.04 -0.02 0.00 0.02 -0.06 2 6 -0.03 0.02 0.01 0.03 -0.01 0.03 -0.07 -0.08 -0.07 3 6 0.00 0.02 0.01 -0.05 0.04 -0.06 0.00 -0.02 0.03 4 1 -0.09 0.08 0.04 0.04 0.54 0.19 0.15 0.08 0.00 5 1 -0.04 0.07 0.04 0.26 0.10 0.25 0.49 0.17 0.48 6 1 0.12 -0.12 0.06 0.37 -0.48 0.10 -0.05 0.07 0.03 7 6 0.00 -0.01 -0.01 0.02 -0.01 0.03 0.00 0.02 0.01 8 1 -0.01 0.00 -0.03 -0.11 0.11 -0.02 0.03 -0.01 0.03 9 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.03 -0.01 -0.01 -0.04 -0.01 -0.04 0.04 0.04 0.05 11 1 0.05 -0.03 -0.04 -0.15 0.13 0.15 0.10 -0.20 -0.13 12 1 -0.00 0.01 -0.02 0.17 -0.09 -0.03 -0.27 0.13 0.08 13 1 0.01 -0.02 -0.03 0.08 0.02 0.06 -0.07 -0.08 -0.13 14 6 0.03 -0.03 -0.02 0.02 -0.00 0.00 -0.02 0.06 0.02 15 6 -0.03 -0.15 0.00 0.01 0.02 -0.00 -0.01 0.03 -0.00 16 6 -0.00 0.08 0.00 0.00 -0.01 -0.00 0.06 -0.06 -0.01 17 6 -0.02 0.13 0.02 -0.01 -0.00 0.00 0.02 -0.03 -0.00 18 6 -0.00 -0.13 -0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 19 1 0.14 0.18 -0.05 0.00 -0.01 -0.00 0.25 0.06 -0.02 20 6 -0.08 0.00 0.01 0.00 0.00 0.00 -0.09 0.01 0.01 21 1 0.52 0.49 -0.16 -0.07 -0.04 0.02 0.23 0.10 -0.05 22 1 0.38 -0.34 -0.04 -0.04 0.02 0.01 -0.25 0.10 0.04 23 7 0.01 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 24 8 -0.02 0.03 0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.01 25 8 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 7 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 27 8 0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 28 8 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 46 47 48 A A A Frequencies -- 1152.4950 1158.4175 1173.2260 Red. masses -- 2.0789 2.3774 1.5598 Frc consts -- 1.6269 1.8797 1.2650 IR Inten -- 2.5654 11.3220 36.2971 Dip. str. -- 8.8804 38.9912 123.4233 Rot. str. -- 8.4231 -4.4770 17.4740 E-M angle -- 65.6639 99.0675 81.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 0.04 0.00 0.01 0.03 -0.00 2 6 0.18 -0.02 -0.09 0.03 -0.04 -0.14 -0.02 -0.01 -0.02 3 6 -0.04 0.02 0.01 -0.03 -0.03 0.03 -0.01 -0.02 0.00 4 1 -0.22 -0.13 -0.10 -0.16 -0.10 -0.10 0.01 -0.05 -0.03 5 1 0.10 -0.22 -0.30 0.48 0.21 0.33 0.12 0.12 0.16 6 1 0.13 0.03 0.41 0.09 -0.04 0.30 -0.01 -0.01 0.02 7 6 -0.00 0.01 0.00 -0.01 0.03 0.00 -0.00 0.01 0.01 8 1 0.02 0.01 -0.03 0.07 -0.02 0.00 0.01 0.00 0.00 9 8 0.02 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 10 6 -0.12 -0.05 0.09 -0.02 -0.01 0.09 0.01 0.01 0.01 11 1 0.03 0.19 0.01 0.15 -0.05 -0.13 0.02 -0.04 -0.03 12 1 0.11 0.02 -0.15 -0.13 0.13 -0.07 -0.04 0.03 0.00 13 1 -0.35 0.29 0.27 -0.30 0.12 0.06 -0.02 -0.01 -0.03 14 6 -0.09 0.02 -0.01 0.01 -0.07 -0.01 0.02 -0.03 0.00 15 6 -0.00 0.06 0.00 -0.03 -0.13 0.00 0.08 0.13 -0.01 16 6 0.04 -0.04 0.00 -0.08 0.11 0.01 -0.05 -0.06 0.01 17 6 0.04 -0.03 -0.00 -0.02 0.02 0.00 -0.01 0.05 -0.00 18 6 0.00 0.01 -0.00 0.03 0.02 -0.00 0.05 -0.00 -0.01 19 1 0.19 0.06 -0.05 -0.21 0.04 -0.02 -0.43 -0.31 0.05 20 6 -0.10 -0.00 0.01 0.19 -0.00 -0.03 -0.09 -0.00 0.01 21 1 0.27 0.12 -0.06 -0.28 -0.15 0.05 -0.14 -0.03 0.05 22 1 0.03 -0.01 -0.01 0.13 -0.02 -0.02 0.68 -0.34 -0.08 23 7 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 -0.00 24 8 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.02 -0.02 25 8 -0.01 0.00 0.01 0.02 -0.00 -0.01 -0.03 -0.00 0.02 26 7 0.01 0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.00 -0.00 27 8 0.01 0.02 -0.00 -0.01 -0.04 0.00 0.00 0.01 -0.00 28 8 0.01 -0.02 -0.00 -0.02 0.04 0.00 0.01 -0.01 -0.00 49 50 51 A A A Frequencies -- 1204.8183 1251.0151 1292.8772 Red. masses -- 2.3100 1.6166 1.4824 Frc consts -- 1.9756 1.4906 1.4600 IR Inten -- 6.1226 7.5832 10.9896 Dip. str. -- 20.2730 24.1821 33.9102 Rot. str. -- 2.0379 -4.9268 4.6374 E-M angle -- 80.0922 95.4683 82.4978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.13 0.07 -0.03 0.04 0.04 0.02 -0.01 2 6 -0.01 0.14 -0.11 0.01 0.07 -0.07 -0.00 -0.01 0.00 3 6 -0.06 -0.07 0.00 -0.03 -0.03 -0.02 0.00 -0.00 -0.01 4 1 -0.14 -0.30 0.02 0.68 -0.18 0.18 0.25 -0.02 0.04 5 1 -0.21 0.49 0.04 -0.16 0.29 -0.01 -0.05 0.04 0.01 6 1 0.08 -0.37 -0.13 0.03 -0.28 -0.24 -0.01 -0.01 -0.05 7 6 -0.01 0.02 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 8 1 0.08 -0.04 -0.02 0.02 -0.01 0.02 -0.01 -0.00 0.02 9 8 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 10 6 0.02 -0.04 0.03 0.00 -0.01 0.01 -0.00 0.01 -0.01 11 1 0.15 0.02 -0.10 0.05 0.04 -0.03 -0.01 -0.01 0.00 12 1 0.01 0.07 -0.14 -0.00 0.03 -0.06 0.01 -0.01 0.01 13 1 -0.14 0.07 0.03 -0.04 0.02 0.01 0.03 -0.02 -0.02 14 6 0.16 -0.01 -0.05 -0.12 0.03 0.04 -0.10 -0.13 0.03 15 6 0.06 0.04 -0.01 -0.07 -0.00 0.01 0.04 -0.02 -0.01 16 6 0.07 -0.00 -0.00 -0.04 -0.01 0.00 0.00 0.03 -0.00 17 6 -0.06 0.04 0.01 0.04 -0.04 -0.00 0.05 0.03 -0.01 18 6 -0.07 -0.04 0.01 0.05 0.03 -0.01 -0.04 0.03 0.00 19 1 0.18 0.06 -0.06 -0.13 -0.07 0.03 0.60 0.41 -0.08 20 6 -0.07 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.04 0.01 21 1 -0.27 -0.10 0.06 0.33 0.14 -0.06 -0.41 -0.27 0.08 22 1 -0.32 0.08 0.04 0.11 0.01 -0.01 0.29 -0.13 -0.03 23 7 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 24 8 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 25 8 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 26 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 27 8 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 28 8 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 52 53 54 A A A Frequencies -- 1317.7016 1350.7336 1367.2262 Red. masses -- 1.4526 5.1373 12.0788 Frc consts -- 1.4860 5.5223 13.3032 IR Inten -- 9.3092 3.4031 745.6458 Dip. str. -- 28.1841 10.0510 2175.7030 Rot. str. -- -22.7469 18.0685 31.2209 E-M angle -- 140.8143 52.4497 86.2219 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.03 -0.01 -0.04 0.03 -0.00 -0.02 0.01 2 6 0.03 -0.07 -0.00 0.05 -0.04 -0.02 0.00 0.00 -0.00 3 6 -0.02 -0.05 -0.03 -0.01 -0.04 -0.08 -0.00 0.00 0.00 4 1 -0.47 0.09 -0.11 0.03 0.04 0.08 -0.04 0.01 0.00 5 1 -0.45 0.54 0.21 -0.38 0.31 0.00 -0.03 0.01 -0.02 6 1 -0.04 0.15 0.22 0.03 0.22 0.41 0.00 -0.00 0.00 7 6 0.00 0.02 0.03 -0.00 0.02 0.03 -0.00 -0.00 0.00 8 1 0.01 0.02 0.01 -0.03 0.02 0.08 0.02 0.01 -0.03 9 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 10 6 0.01 0.06 -0.04 0.01 0.03 -0.01 0.01 -0.00 -0.00 11 1 -0.16 -0.05 0.10 -0.08 -0.02 0.07 -0.01 0.01 0.02 12 1 -0.07 -0.03 0.15 -0.11 0.01 0.10 -0.03 0.01 0.00 13 1 0.11 -0.05 -0.07 0.01 0.02 -0.02 -0.02 0.02 0.01 14 6 -0.05 -0.05 -0.02 -0.04 0.27 -0.01 0.02 0.10 -0.01 15 6 -0.05 0.04 0.01 0.20 -0.17 -0.03 0.02 -0.13 -0.00 16 6 0.01 0.02 0.00 -0.17 -0.15 0.02 -0.05 -0.06 0.01 17 6 0.03 -0.00 -0.00 -0.13 -0.10 0.02 0.01 -0.01 0.00 18 6 -0.00 0.02 0.00 0.14 -0.08 -0.02 0.05 -0.02 -0.01 19 1 0.01 0.02 -0.02 0.25 0.12 -0.01 0.21 0.11 -0.02 20 6 0.01 -0.04 -0.00 -0.01 0.27 0.00 -0.13 0.10 0.02 21 1 0.13 0.06 -0.03 -0.16 -0.12 0.03 -0.29 -0.20 0.02 22 1 -0.00 0.03 -0.01 0.09 -0.05 -0.01 -0.02 0.01 -0.00 23 7 0.00 0.00 0.00 -0.03 -0.07 -0.01 0.11 0.29 -0.02 24 8 0.00 -0.01 -0.00 -0.02 0.08 0.04 0.07 -0.16 -0.09 25 8 0.00 0.00 -0.00 0.03 0.00 -0.02 -0.15 -0.05 0.10 26 7 0.01 -0.00 -0.00 -0.05 0.02 0.01 0.56 0.03 -0.08 27 8 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.21 -0.30 0.03 28 8 -0.01 0.01 0.00 0.05 -0.05 -0.01 -0.22 0.27 0.02 55 56 57 A A A Frequencies -- 1377.7416 1383.1900 1419.9018 Red. masses -- 1.6991 7.8519 1.2458 Frc consts -- 1.9003 8.8509 1.4799 IR Inten -- 74.1282 206.5510 5.6281 Dip. str. -- 214.6463 595.7346 15.8130 Rot. str. -- -227.5810 223.6579 1.9038 E-M angle -- 146.4232 51.3439 83.6537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.02 0.06 -0.00 -0.01 0.01 -0.01 0.01 2 6 -0.00 -0.00 -0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 3 6 0.02 -0.06 -0.14 -0.01 0.04 0.09 0.01 -0.01 -0.01 4 1 0.46 0.02 0.21 -0.45 0.05 -0.15 -0.03 0.02 0.01 5 1 -0.13 0.01 -0.07 0.01 0.07 0.07 -0.00 0.00 -0.01 6 1 0.08 0.35 0.63 -0.06 -0.21 -0.40 0.00 0.04 0.06 7 6 -0.01 0.02 0.03 0.01 -0.01 -0.02 -0.00 0.01 0.02 8 1 -0.18 -0.01 0.29 0.11 -0.00 -0.16 0.13 0.02 -0.14 9 8 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 10 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.10 0.06 0.07 11 1 0.02 -0.04 -0.03 -0.05 0.01 0.05 0.25 -0.22 -0.44 12 1 -0.04 0.02 0.03 0.01 -0.02 0.02 0.54 -0.06 -0.16 13 1 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.33 -0.41 -0.15 14 6 0.05 -0.03 0.01 -0.02 0.08 -0.02 -0.00 -0.00 -0.00 15 6 -0.01 -0.01 -0.00 0.01 -0.13 -0.00 0.02 0.00 -0.00 16 6 0.05 0.03 -0.01 -0.04 -0.03 0.01 -0.02 0.00 0.00 17 6 0.01 0.03 -0.00 -0.03 -0.01 0.01 -0.02 -0.00 0.00 18 6 -0.03 -0.00 0.00 0.03 -0.01 -0.00 0.02 -0.00 -0.00 19 1 -0.11 -0.07 0.02 0.01 -0.00 -0.01 0.02 0.02 -0.00 20 6 -0.00 -0.04 0.00 0.05 0.05 -0.01 -0.00 -0.01 0.00 21 1 -0.06 -0.01 0.01 -0.05 -0.02 -0.03 0.03 0.03 -0.00 22 1 -0.06 0.01 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 23 7 0.03 0.07 -0.01 0.16 0.40 -0.03 0.00 0.00 -0.00 24 8 0.01 -0.04 -0.02 0.09 -0.23 -0.12 0.00 -0.00 -0.00 25 8 -0.04 -0.01 0.03 -0.21 -0.08 0.14 -0.00 -0.00 0.00 26 7 -0.03 -0.01 0.00 -0.26 -0.01 0.04 0.00 -0.00 -0.00 27 8 0.01 0.02 -0.00 0.09 0.13 -0.01 0.00 0.00 -0.00 28 8 0.01 -0.01 -0.00 0.11 -0.13 -0.01 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1428.1138 1434.0970 1467.5782 Red. masses -- 1.3407 3.3082 2.1532 Frc consts -- 1.6110 4.0086 2.7323 IR Inten -- 16.8379 8.4843 55.8008 Dip. str. -- 47.0361 23.6017 151.6864 Rot. str. -- -0.8949 -10.1299 63.9399 E-M angle -- 91.2672 113.6534 75.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 -0.00 0.04 -0.01 0.15 -0.05 0.05 2 6 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.14 0.14 0.03 3 6 -0.03 -0.00 0.04 0.02 0.00 -0.02 -0.01 -0.08 -0.10 4 1 -0.08 -0.02 -0.05 0.15 0.00 0.03 -0.31 0.17 -0.01 5 1 0.04 0.03 0.03 0.04 -0.07 -0.00 0.32 -0.33 -0.06 6 1 -0.04 -0.08 -0.09 0.02 0.05 0.04 -0.07 0.21 0.21 7 6 -0.01 -0.06 -0.08 0.00 0.02 0.03 -0.01 0.01 0.04 8 1 -0.63 -0.14 0.69 0.24 0.06 -0.27 -0.02 0.02 0.04 9 8 0.06 0.05 -0.00 -0.02 -0.02 0.00 0.01 0.00 -0.01 10 6 -0.02 0.01 0.01 0.03 -0.02 -0.02 0.04 -0.06 0.02 11 1 0.04 -0.02 -0.07 -0.06 0.05 0.12 0.09 0.30 0.10 12 1 0.10 -0.01 -0.04 -0.15 0.01 0.05 -0.11 0.25 -0.39 13 1 0.06 -0.07 -0.02 -0.09 0.11 0.04 -0.02 -0.18 -0.15 14 6 -0.01 -0.02 0.00 -0.03 -0.14 0.02 -0.01 -0.01 -0.01 15 6 0.04 0.01 -0.01 0.21 0.06 -0.04 -0.03 0.03 0.01 16 6 -0.03 0.01 0.00 -0.14 0.06 0.02 -0.04 -0.03 0.01 17 6 -0.04 -0.00 0.01 -0.18 0.03 0.03 -0.01 -0.04 0.00 18 6 0.04 0.00 -0.01 0.19 0.01 -0.03 -0.00 0.02 0.00 19 1 0.04 0.06 -0.01 0.12 0.26 -0.02 0.16 0.09 -0.03 20 6 -0.00 -0.02 0.00 -0.03 -0.16 0.01 0.03 0.02 -0.00 21 1 0.06 0.06 -0.01 0.23 0.31 -0.03 0.11 0.04 -0.02 22 1 -0.07 0.06 0.01 -0.44 0.36 0.06 0.13 -0.04 -0.02 23 7 0.00 0.00 -0.00 0.03 0.00 -0.03 -0.01 0.01 0.01 24 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 25 8 -0.01 -0.00 0.00 -0.04 -0.01 0.03 0.01 0.00 -0.00 26 7 0.00 -0.00 -0.00 0.01 -0.04 -0.00 -0.01 0.00 0.00 27 8 0.00 0.00 -0.00 0.02 0.03 -0.00 -0.00 -0.00 0.00 28 8 -0.00 0.01 0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 1484.5756 1496.2013 1518.9503 Red. masses -- 1.0590 1.1740 2.9190 Frc consts -- 1.3752 1.5484 3.9680 IR Inten -- 10.3555 25.5974 7.0049 Dip. str. -- 27.8275 68.2515 18.3977 Rot. str. -- 10.4405 18.5788 46.3792 E-M angle -- 76.2023 74.4685 35.5434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.02 -0.02 -0.12 0.03 -0.02 2 6 -0.03 0.01 -0.01 0.04 -0.07 0.01 0.05 -0.06 -0.00 3 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 0.03 0.03 4 1 -0.04 0.02 -0.00 0.05 -0.02 -0.01 0.13 -0.09 0.02 5 1 0.06 -0.02 0.02 -0.14 0.11 0.05 -0.15 0.10 0.01 6 1 -0.01 0.02 0.02 0.01 -0.03 -0.04 0.04 -0.03 -0.01 7 6 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 8 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.02 9 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 -0.01 0.01 0.01 11 1 0.35 0.24 -0.33 0.14 0.58 0.09 0.00 0.12 0.04 12 1 -0.26 -0.14 0.34 -0.29 0.34 -0.40 -0.08 0.08 -0.07 13 1 0.47 0.21 0.48 0.29 -0.32 -0.10 0.06 -0.08 -0.03 14 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.19 -0.04 -0.02 15 6 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.06 0.12 0.01 16 6 -0.01 -0.00 0.00 0.02 0.02 -0.00 -0.11 -0.10 0.01 17 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.11 -0.11 0.02 18 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.09 0.10 0.01 19 1 0.02 0.01 -0.01 -0.09 -0.05 0.02 0.51 0.29 -0.06 20 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.14 0.02 -0.02 21 1 0.02 0.01 -0.00 -0.07 -0.03 0.01 0.37 0.20 -0.07 22 1 0.02 -0.01 -0.00 -0.07 0.03 0.01 0.41 -0.15 -0.05 23 7 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 0.05 24 8 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.03 25 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 26 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 27 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 28 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 64 65 66 A A A Frequencies -- 1559.3052 1567.4188 1635.0907 Red. masses -- 11.8747 11.2384 9.2566 Frc consts -- 17.0113 16.2677 14.5809 IR Inten -- 431.5280 338.4018 122.4285 Dip. str. -- 1104.0412 861.3012 298.7088 Rot. str. -- -202.9706 395.2628 -64.5730 E-M angle -- 95.8353 76.0432 101.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.00 -0.01 0.01 -0.02 0.03 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 3 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 4 1 0.11 -0.03 0.01 -0.08 0.06 0.00 0.08 -0.02 0.01 5 1 0.00 0.00 0.02 0.02 -0.02 0.00 0.02 -0.01 0.02 6 1 0.02 -0.00 0.01 -0.01 0.01 -0.00 0.02 -0.00 0.01 7 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 8 1 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 9 8 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.01 0.02 0.02 0.01 -0.00 -0.01 -0.00 0.01 0.01 12 1 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 13 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.01 -0.23 0.01 0.04 0.02 -0.01 0.08 -0.28 -0.00 15 6 -0.04 0.12 0.00 -0.02 0.05 0.02 -0.21 0.19 0.04 16 6 0.01 0.14 -0.01 0.07 -0.03 -0.01 0.02 0.17 -0.01 17 6 -0.06 -0.11 0.01 -0.11 -0.09 0.02 0.00 -0.24 -0.00 18 6 0.15 -0.14 -0.02 -0.17 0.09 0.02 0.18 -0.27 -0.02 19 1 -0.21 0.01 0.03 0.14 -0.00 -0.02 -0.27 0.00 0.03 20 6 -0.03 0.15 0.00 0.12 -0.03 -0.02 -0.05 0.50 0.00 21 1 0.12 0.02 -0.02 0.22 0.11 -0.02 0.20 -0.16 -0.03 22 1 -0.29 0.09 0.04 0.33 -0.16 -0.04 -0.35 -0.03 0.05 23 7 -0.08 0.06 0.08 0.49 -0.22 -0.40 0.11 -0.02 -0.06 24 8 0.03 -0.06 -0.04 -0.14 0.21 0.15 -0.02 0.01 0.01 25 8 0.04 0.00 -0.03 -0.26 -0.03 0.19 -0.05 -0.00 0.03 26 7 -0.04 0.66 -0.01 0.01 0.17 -0.01 0.00 -0.27 0.00 27 8 -0.12 -0.28 0.02 -0.04 -0.09 0.01 0.03 0.10 -0.01 28 8 0.15 -0.28 -0.02 0.02 -0.05 -0.00 -0.03 0.08 0.00 67 68 69 A A A Frequencies -- 1648.4525 1746.5846 2934.9102 Red. masses -- 6.9400 8.6444 1.0840 Frc consts -- 11.1112 15.5368 5.5013 IR Inten -- 95.0840 238.3356 161.8812 Dip. str. -- 230.1115 544.3858 220.0437 Rot. str. -- -89.5373 31.2506 -14.7750 E-M angle -- 130.4209 88.3804 92.0336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 3 6 -0.00 -0.01 -0.00 -0.06 -0.05 0.01 0.00 0.00 0.00 4 1 0.02 0.02 -0.00 -0.08 -0.03 -0.04 -0.00 -0.00 0.00 5 1 0.01 -0.00 0.01 0.04 -0.05 -0.05 0.00 0.01 -0.00 6 1 -0.01 0.01 -0.01 -0.07 0.13 0.28 -0.03 -0.02 0.01 7 6 0.01 0.01 -0.01 0.51 0.25 -0.34 -0.04 -0.06 -0.04 8 1 0.01 0.01 0.01 -0.15 0.14 0.46 0.49 0.73 0.46 9 8 -0.01 -0.01 0.01 -0.34 -0.18 0.20 -0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 11 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.06 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 14 6 -0.22 -0.06 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.30 -0.03 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 16 6 0.33 0.14 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.31 -0.16 0.05 0.01 0.00 -0.00 0.00 0.00 0.00 18 6 -0.27 0.01 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.35 -0.31 0.04 0.02 0.02 -0.01 0.00 0.00 0.00 20 6 0.14 0.12 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.29 0.23 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.00 22 1 0.19 -0.26 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 23 7 -0.08 0.06 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 24 8 0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 25 8 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 26 7 0.04 -0.05 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 8 -0.02 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3033.7199 3093.8164 3101.1771 Red. masses -- 1.0349 1.1015 1.1020 Frc consts -- 5.6117 6.2118 6.2444 IR Inten -- 38.4166 24.2427 27.6383 Dip. str. -- 50.5185 31.2604 35.5543 Rot. str. -- -1.9499 -0.7451 -4.0314 E-M angle -- 91.5303 90.2503 91.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 -0.03 -0.04 0.05 0.06 0.08 -0.10 6 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.03 -0.02 -0.03 -0.06 -0.06 -0.03 -0.02 0.05 -0.07 11 1 -0.39 0.14 -0.35 0.32 -0.14 0.29 0.51 -0.18 0.44 12 1 0.20 0.51 0.30 0.23 0.63 0.38 -0.01 -0.00 -0.02 13 1 -0.21 -0.36 0.37 0.15 0.27 -0.30 -0.27 -0.45 0.46 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3152.3818 3166.2064 3185.9755 Red. masses -- 1.0888 1.0856 1.0896 Frc consts -- 6.3750 6.4118 6.5160 IR Inten -- 6.1690 1.1321 9.5983 Dip. str. -- 7.8069 1.4264 12.0188 Rot. str. -- 2.0910 -3.0800 -3.1308 E-M angle -- 86.2162 139.5267 96.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 0.02 -0.07 -0.00 -0.01 0.02 2 6 0.03 0.05 -0.06 0.01 0.01 -0.02 -0.00 -0.00 0.01 3 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.07 -0.04 0.03 4 1 0.08 0.09 -0.26 -0.26 -0.29 0.85 0.06 0.06 -0.19 5 1 -0.41 -0.54 0.66 -0.11 -0.15 0.19 0.04 0.06 -0.07 6 1 0.03 0.02 -0.02 0.18 0.12 -0.08 0.76 0.51 -0.33 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.02 0.02 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.05 -0.02 0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 12 1 -0.01 -0.04 -0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.07 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3212.3379 3238.1694 3254.0707 Red. masses -- 1.0902 1.0935 1.0917 Frc consts -- 6.6283 6.7557 6.8109 IR Inten -- 2.4084 3.9154 22.3176 Dip. str. -- 2.9910 4.8238 27.3607 Rot. str. -- -0.1108 0.5626 1.7185 E-M angle -- 94.3689 83.0669 86.2412 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 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.04 -0.07 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.07 -0.01 18 6 0.01 0.02 -0.00 -0.04 -0.08 0.01 -0.00 -0.00 0.00 19 1 -0.52 0.82 0.05 -0.12 0.18 0.01 0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.53 0.84 0.08 22 1 -0.10 -0.20 0.01 0.44 0.86 -0.07 0.00 0.01 -0.00 23 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 8 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 7 and mass 14.00307 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 8 and mass 15.99491 Molecular mass: 250.05897 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2558.085526309.073247579.65610 X 0.99970 -0.02371 -0.00553 Y 0.02384 0.99941 0.02468 Z 0.00494 -0.02480 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03386 0.01373 0.01143 Rotational constants (GHZ): 0.70550 0.28605 0.23810 Zero-point vibrational energy 536688.3 (Joules/Mol) 128.27159 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.42 58.49 62.69 77.00 142.95 (Kelvin) 155.47 198.00 219.50 234.02 270.57 306.28 332.62 352.36 449.50 455.97 507.14 536.38 578.66 652.37 663.96 741.38 778.92 870.31 941.71 1004.07 1041.35 1064.78 1092.00 1135.41 1165.03 1173.63 1195.31 1232.65 1268.62 1332.38 1372.14 1375.81 1384.47 1462.80 1495.16 1521.20 1541.29 1566.27 1594.08 1642.25 1658.18 1666.70 1688.01 1733.46 1799.93 1860.16 1895.88 1943.40 1967.13 1982.26 1990.10 2042.92 2054.74 2063.35 2111.52 2135.97 2152.70 2185.43 2243.49 2255.17 2352.53 2371.76 2512.95 4222.68 4364.85 4451.31 4461.90 4535.57 4555.46 4583.91 4621.84 4659.00 4681.88 Zero-point correction= 0.204414 (Hartree/Particle) Thermal correction to Energy= 0.220583 Thermal correction to Enthalpy= 0.221527 Thermal correction to Gibbs Free Energy= 0.158767 Sum of electronic and zero-point Energies= -910.816007 Sum of electronic and thermal Energies= -910.799838 Sum of electronic and thermal Enthalpies= -910.798894 Sum of electronic and thermal Free Energies= -910.861653 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.418 58.834 132.089 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.450 Rotational 0.889 2.981 33.170 Vibrational 136.640 52.872 56.470 Vibration 1 0.594 1.984 5.772 Vibration 2 0.594 1.981 5.227 Vibration 3 0.595 1.980 5.090 Vibration 4 0.596 1.976 4.683 Vibration 5 0.604 1.950 3.467 Vibration 6 0.606 1.943 3.304 Vibration 7 0.614 1.916 2.837 Vibration 8 0.619 1.900 2.640 Vibration 9 0.623 1.888 2.519 Vibration 10 0.633 1.856 2.247 Vibration 11 0.644 1.821 2.019 Vibration 12 0.653 1.793 1.870 Vibration 13 0.660 1.771 1.767 Vibration 14 0.701 1.650 1.349 Vibration 15 0.704 1.641 1.326 Vibration 16 0.729 1.570 1.155 Vibration 17 0.744 1.528 1.068 Vibration 18 0.768 1.465 0.955 Vibration 19 0.812 1.353 0.785 Vibration 20 0.819 1.336 0.762 Vibration 21 0.870 1.216 0.621 Vibration 22 0.896 1.159 0.562 Vibration 23 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.938271D-73 -73.027672 -168.152428 Total V=0 0.990972D+21 20.996061 48.345218 Vib (Bot) 0.152475D-87 -87.816800 -202.205654 Vib (Bot) 1 0.670543D+01 0.826427 1.902918 Vib (Bot) 2 0.508930D+01 0.706658 1.627141 Vib (Bot) 3 0.474712D+01 0.676431 1.557539 Vib (Bot) 4 0.386112D+01 0.586713 1.350957 Vib (Bot) 5 0.206588D+01 0.315104 0.725555 Vib (Bot) 6 0.189617D+01 0.277877 0.639835 Vib (Bot) 7 0.147849D+01 0.169819 0.391022 Vib (Bot) 8 0.132810D+01 0.123229 0.283746 Vib (Bot) 9 0.124189D+01 0.094083 0.216634 Vib (Bot) 10 0.106501D+01 0.027355 0.062987 Vib (Bot) 11 0.931948D+00 -0.030608 -0.070478 Vib (Bot) 12 0.851521D+00 -0.069805 -0.160731 Vib (Bot) 13 0.798847D+00 -0.097536 -0.224586 Vib (Bot) 14 0.604397D+00 -0.218677 -0.503523 Vib (Bot) 15 0.594259D+00 -0.226024 -0.520439 Vib (Bot) 16 0.522583D+00 -0.281844 -0.648971 Vib (Bot) 17 0.487418D+00 -0.312099 -0.718634 Vib (Bot) 18 0.442458D+00 -0.354128 -0.815409 Vib (Bot) 19 0.377155D+00 -0.423480 -0.975099 Vib (Bot) 20 0.368125D+00 -0.434004 -0.999332 Vib (Bot) 21 0.314603D+00 -0.502237 -1.156444 Vib (Bot) 22 0.292273D+00 -0.534211 -1.230066 Vib (Bot) 23 0.245610D+00 -0.609754 -1.404011 Vib (V=0) 0.161040D+07 6.206933 14.291991 Vib (V=0) 1 0.722405D+01 0.858781 1.977415 Vib (V=0) 2 0.561380D+01 0.749257 1.725229 Vib (V=0) 3 0.527338D+01 0.722089 1.662672 Vib (V=0) 4 0.439336D+01 0.642797 1.480094 Vib (V=0) 5 0.262552D+01 0.419216 0.965280 Vib (V=0) 6 0.246098D+01 0.391109 0.900561 Vib (V=0) 7 0.206075D+01 0.314025 0.723070 Vib (V=0) 8 0.191910D+01 0.283097 0.651855 Vib (V=0) 9 0.183876D+01 0.264526 0.609093 Vib (V=0) 10 0.167654D+01 0.224415 0.516734 Vib (V=0) 11 0.155760D+01 0.192457 0.443149 Vib (V=0) 12 0.148747D+01 0.172447 0.397073 Vib (V=0) 13 0.144242D+01 0.159092 0.366323 Vib (V=0) 14 0.128441D+01 0.108703 0.250298 Vib (V=0) 15 0.127662D+01 0.106063 0.244219 Vib (V=0) 16 0.122325D+01 0.087516 0.201513 Vib (V=0) 17 0.119827D+01 0.078553 0.180876 Vib (V=0) 18 0.116766D+01 0.067316 0.155001 Vib (V=0) 19 0.112630D+01 0.051652 0.118934 Vib (V=0) 20 0.112090D+01 0.049567 0.114132 Vib (V=0) 21 0.109074D+01 0.037722 0.086857 Vib (V=0) 22 0.107916D+01 0.033085 0.076181 Vib (V=0) 23 0.105707D+01 0.024103 0.055499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155424D+09 8.191518 18.861666 Rotational 0.395923D+07 6.597611 15.191560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033491 -0.000005692 0.000054402 2 6 0.000007417 -0.000027628 -0.000008749 3 6 -0.000001200 0.000022142 -0.000060000 4 1 -0.000002949 -0.000006830 -0.000002620 5 1 -0.000006068 0.000016109 0.000005171 6 1 -0.000002782 0.000005044 0.000018763 7 6 -0.000014599 -0.000023125 0.000003700 8 1 0.000000619 0.000002911 0.000002141 9 8 0.000009316 0.000010164 -0.000002437 10 6 -0.000015422 0.000006869 0.000007327 11 1 -0.000000409 -0.000000619 -0.000002293 12 1 0.000004962 -0.000001022 0.000002389 13 1 0.000000458 -0.000004125 0.000002210 14 6 -0.000016274 0.000024364 -0.000013292 15 6 0.000021300 0.000001550 0.000005509 16 6 -0.000000953 -0.000011560 -0.000002127 17 6 -0.000009933 0.000002470 0.000003651 18 6 0.000003326 -0.000005702 0.000001234 19 1 0.000001791 -0.000000807 0.000001369 20 6 0.000000024 0.000001912 -0.000001905 21 1 0.000001676 -0.000001259 -0.000003952 22 1 0.000001062 0.000000838 -0.000000273 23 7 -0.000008685 0.000003690 -0.000021927 24 8 0.000003309 -0.000004287 0.000002176 25 8 -0.000003091 -0.000006722 0.000007190 26 7 -0.000040750 -0.000005930 0.000009027 27 8 0.000017963 0.000026313 -0.000003114 28 8 0.000016401 -0.000019069 -0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060000 RMS 0.000014333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031442 RMS 0.000006519 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 --- 0.00199 0.00226 0.00236 0.00279 0.00435 Eigenvalues --- 0.01393 0.01731 0.01783 0.01807 0.01906 Eigenvalues --- 0.01935 0.02011 0.02167 0.02184 0.02388 Eigenvalues --- 0.02472 0.02721 0.02811 0.02867 0.03057 Eigenvalues --- 0.04431 0.04466 0.05257 0.05803 0.06268 Eigenvalues --- 0.07247 0.09965 0.10709 0.11141 0.11391 Eigenvalues --- 0.11657 0.12314 0.12324 0.13586 0.14072 Eigenvalues --- 0.15067 0.15574 0.16131 0.17082 0.17432 Eigenvalues --- 0.18783 0.19567 0.20306 0.22029 0.22473 Eigenvalues --- 0.22868 0.23364 0.23766 0.24257 0.26603 Eigenvalues --- 0.26754 0.30758 0.31604 0.32343 0.32485 Eigenvalues --- 0.33280 0.33423 0.33468 0.34482 0.35278 Eigenvalues --- 0.35348 0.35843 0.36289 0.36794 0.37420 Eigenvalues --- 0.38000 0.39201 0.40788 0.44161 0.46389 Eigenvalues --- 0.47507 0.52260 0.53750 0.56424 0.56588 Eigenvalues --- 0.76870 0.77218 0.81266 Angle between quadratic step and forces= 70.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054249 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79518 -0.00001 0.00000 -0.00003 -0.00003 2.79515 R2 2.89901 -0.00002 0.00000 -0.00033 -0.00033 2.89868 R3 2.04378 -0.00000 0.00000 0.00003 0.00003 2.04380 R4 2.81088 0.00001 0.00000 0.00007 0.00007 2.81095 R5 2.88760 0.00000 0.00000 0.00020 0.00020 2.88781 R6 2.04686 -0.00000 0.00000 -0.00001 -0.00001 2.04685 R7 2.84361 -0.00001 0.00000 -0.00008 -0.00008 2.84353 R8 2.04157 -0.00001 0.00000 -0.00002 -0.00002 2.04155 R9 2.77799 0.00000 0.00000 0.00003 0.00003 2.77802 R10 2.08641 0.00000 0.00000 0.00001 0.00001 2.08642 R11 2.29441 -0.00001 0.00000 -0.00002 -0.00002 2.29440 R12 2.06020 -0.00000 0.00000 -0.00001 -0.00001 2.06020 R13 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 R14 2.06053 -0.00000 0.00000 -0.00001 -0.00001 2.06052 R15 2.64806 -0.00001 0.00000 -0.00005 -0.00005 2.64801 R16 2.63989 0.00001 0.00000 0.00003 0.00003 2.63992 R17 2.61536 0.00001 0.00000 0.00003 0.00003 2.61539 R18 2.77817 -0.00001 0.00000 -0.00005 -0.00005 2.77812 R19 2.61278 -0.00000 0.00000 -0.00001 -0.00001 2.61277 R20 2.03960 0.00000 0.00000 0.00001 0.00001 2.03960 R21 2.60898 0.00000 0.00000 -0.00000 -0.00000 2.60898 R22 2.03483 -0.00000 0.00000 -0.00000 -0.00000 2.03482 R23 2.62189 0.00001 0.00000 0.00002 0.00002 2.62192 R24 2.03742 -0.00000 0.00000 -0.00000 -0.00000 2.03742 R25 2.77481 0.00001 0.00000 0.00005 0.00005 2.77486 R26 2.30841 -0.00000 0.00000 0.00000 0.00000 2.30841 R27 2.30819 -0.00001 0.00000 -0.00001 -0.00001 2.30818 R28 2.30885 -0.00003 0.00000 -0.00005 -0.00005 2.30880 R29 2.30837 -0.00002 0.00000 -0.00004 -0.00004 2.30833 A1 2.03098 0.00001 0.00000 -0.00011 -0.00011 2.03087 A2 2.13060 -0.00001 0.00000 0.00001 0.00001 2.13061 A3 1.95177 0.00000 0.00000 0.00007 0.00007 1.95184 A4 2.12992 -0.00000 0.00000 0.00019 0.00019 2.13011 A5 1.98281 -0.00000 0.00000 -0.00014 -0.00014 1.98267 A6 2.01371 -0.00001 0.00000 -0.00010 -0.00010 2.01361 A7 2.11623 0.00001 0.00000 0.00005 0.00005 2.11628 A8 1.95749 -0.00001 0.00000 -0.00021 -0.00021 1.95728 A9 2.08812 0.00001 0.00000 0.00010 0.00010 2.08822 A10 2.02139 0.00001 0.00000 0.00016 0.00016 2.02155 A11 2.01769 0.00002 0.00000 0.00035 0.00035 2.01804 A12 2.09707 -0.00001 0.00000 0.00003 0.00003 2.09710 A13 2.04722 0.00002 0.00000 0.00018 0.00018 2.04740 A14 2.07033 -0.00002 0.00000 -0.00043 -0.00043 2.06990 A15 2.01311 -0.00000 0.00000 -0.00007 -0.00007 2.01304 A16 2.00960 -0.00000 0.00000 -0.00000 -0.00000 2.00960 A17 2.17479 0.00001 0.00000 0.00003 0.00003 2.17482 A18 2.09879 -0.00000 0.00000 -0.00003 -0.00003 2.09877 A19 1.93722 0.00000 0.00000 0.00005 0.00005 1.93727 A20 1.92728 0.00001 0.00000 0.00004 0.00004 1.92731 A21 1.93870 0.00000 0.00000 0.00001 0.00001 1.93871 A22 1.88646 -0.00000 0.00000 -0.00005 -0.00005 1.88641 A23 1.88857 -0.00000 0.00000 -0.00002 -0.00002 1.88854 A24 1.88378 -0.00000 0.00000 -0.00003 -0.00003 1.88375 A25 2.16830 0.00001 0.00000 0.00010 0.00010 2.16840 A26 2.08074 -0.00002 0.00000 -0.00013 -0.00013 2.08062 A27 2.03411 0.00000 0.00000 0.00003 0.00003 2.03413 A28 2.14367 -0.00000 0.00000 -0.00001 -0.00001 2.14366 A29 2.11622 0.00000 0.00000 -0.00001 -0.00001 2.11621 A30 2.02317 -0.00000 0.00000 0.00003 0.00003 2.02319 A31 2.13193 -0.00000 0.00000 -0.00002 -0.00002 2.13191 A32 2.06927 -0.00000 0.00000 -0.00002 -0.00002 2.06926 A33 2.08198 0.00000 0.00000 0.00003 0.00003 2.08201 A34 2.06042 0.00000 0.00000 -0.00000 -0.00000 2.06042 A35 2.10869 -0.00000 0.00000 -0.00002 -0.00002 2.10867 A36 2.11406 0.00000 0.00000 0.00002 0.00002 2.11407 A37 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A38 2.11555 -0.00000 0.00000 0.00000 0.00000 2.11555 A39 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A40 2.12345 -0.00000 0.00000 0.00000 0.00000 2.12345 A41 2.07368 0.00000 0.00000 -0.00000 -0.00000 2.07368 A42 2.08605 0.00000 0.00000 -0.00000 -0.00000 2.08605 A43 2.05158 -0.00000 0.00000 0.00002 0.00002 2.05160 A44 2.06006 -0.00000 0.00000 -0.00004 -0.00004 2.06003 A45 2.17148 0.00000 0.00000 0.00002 0.00002 2.17149 A46 2.05378 -0.00000 0.00000 -0.00002 -0.00002 2.05376 A47 2.05802 -0.00000 0.00000 -0.00001 -0.00001 2.05800 A48 2.17139 0.00001 0.00000 0.00003 0.00003 2.17142 D1 -2.72309 -0.00000 0.00000 -0.00006 -0.00006 -2.72316 D2 -0.13312 0.00000 0.00000 0.00017 0.00017 -0.13294 D3 -0.15852 -0.00001 0.00000 -0.00056 -0.00056 -0.15908 D4 2.43145 -0.00001 0.00000 -0.00032 -0.00032 2.43113 D5 -0.02694 0.00000 0.00000 0.00017 0.00017 -0.02677 D6 2.51818 0.00001 0.00000 0.00068 0.00068 2.51886 D7 -2.46029 0.00000 0.00000 0.00007 0.00007 -2.46023 D8 0.08483 0.00001 0.00000 0.00057 0.00057 0.08540 D9 2.49512 0.00000 0.00000 -0.00056 -0.00056 2.49456 D10 -0.65603 0.00000 0.00000 -0.00051 -0.00051 -0.65654 D11 1.21299 -0.00000 0.00000 -0.00086 -0.00086 1.21214 D12 -1.93816 -0.00000 0.00000 -0.00081 -0.00081 -1.93896 D13 -1.20910 -0.00000 0.00000 -0.00104 -0.00104 -1.21015 D14 1.92293 -0.00000 0.00000 -0.00099 -0.00099 1.92194 D15 2.57977 -0.00000 0.00000 -0.00027 -0.00027 2.57950 D16 0.02924 0.00001 0.00000 0.00032 0.00032 0.02956 D17 0.12585 -0.00001 0.00000 -0.00039 -0.00039 0.12546 D18 -2.42467 -0.00000 0.00000 0.00020 0.00020 -2.42447 D19 2.67569 -0.00000 0.00000 -0.00017 -0.00017 2.67552 D20 -1.51572 -0.00000 0.00000 -0.00017 -0.00017 -1.51589 D21 0.57367 -0.00000 0.00000 -0.00018 -0.00018 0.57349 D22 1.41018 0.00000 0.00000 -0.00002 -0.00002 1.41016 D23 -2.78122 0.00000 0.00000 -0.00002 -0.00002 -2.78124 D24 -0.69183 0.00000 0.00000 -0.00003 -0.00003 -0.69186 D25 -1.01980 -0.00000 0.00000 -0.00000 -0.00000 -1.01980 D26 1.07199 -0.00000 0.00000 -0.00001 -0.00001 1.07198 D27 -3.12181 -0.00000 0.00000 -0.00001 -0.00001 -3.12182 D28 -2.57243 -0.00001 0.00000 -0.00119 -0.00119 -2.57362 D29 0.56841 -0.00001 0.00000 -0.00109 -0.00109 0.56731 D30 2.53588 0.00000 0.00000 -0.00104 -0.00104 2.53484 D31 -0.60646 0.00000 0.00000 -0.00095 -0.00095 -0.60741 D32 -0.02583 0.00000 0.00000 -0.00055 -0.00055 -0.02638 D33 3.11501 0.00000 0.00000 -0.00045 -0.00045 3.11455 D34 -3.13215 0.00000 0.00000 0.00019 0.00019 -3.13196 D35 -0.00832 0.00000 0.00000 0.00029 0.00029 -0.00803 D36 0.01877 0.00000 0.00000 0.00014 0.00014 0.01890 D37 -3.14059 0.00000 0.00000 0.00024 0.00024 -3.14035 D38 -3.12752 -0.00000 0.00000 -0.00014 -0.00014 -3.12766 D39 0.01535 -0.00000 0.00000 -0.00007 -0.00007 0.01527 D40 0.00524 -0.00000 0.00000 -0.00009 -0.00009 0.00515 D41 -3.13508 -0.00000 0.00000 -0.00003 -0.00003 -3.13510 D42 -0.03107 -0.00000 0.00000 -0.00007 -0.00007 -0.03114 D43 3.11663 0.00000 0.00000 -0.00001 -0.00001 3.11661 D44 3.12740 -0.00000 0.00000 -0.00016 -0.00016 3.12724 D45 -0.00809 -0.00000 0.00000 -0.00011 -0.00011 -0.00819 D46 -2.59340 0.00001 0.00000 -0.00002 -0.00002 -2.59343 D47 0.55961 -0.00001 0.00000 -0.00012 -0.00012 0.55949 D48 0.53160 0.00001 0.00000 0.00007 0.00007 0.53167 D49 -2.59858 -0.00001 0.00000 -0.00003 -0.00003 -2.59861 D50 -0.01569 -0.00000 0.00000 -0.00002 -0.00002 -0.01571 D51 3.12992 -0.00000 0.00000 -0.00000 -0.00000 3.12992 D52 3.12462 -0.00000 0.00000 -0.00009 -0.00009 3.12453 D53 -0.01296 -0.00000 0.00000 -0.00007 -0.00007 -0.01302 D54 0.01976 -0.00000 0.00000 -0.00006 -0.00006 0.01970 D55 -3.12318 -0.00000 0.00000 -0.00006 -0.00006 -3.12324 D56 -3.12796 -0.00000 0.00000 -0.00011 -0.00011 -3.12807 D57 0.01229 -0.00000 0.00000 -0.00012 -0.00012 0.01217 D58 0.00280 0.00000 0.00000 0.00010 0.00010 0.00290 D59 -3.13743 0.00000 0.00000 0.00010 0.00010 -3.13733 D60 3.14042 0.00000 0.00000 0.00008 0.00008 3.14050 D61 0.00019 0.00000 0.00000 0.00008 0.00008 0.00027 D62 -3.12994 -0.00000 0.00000 -0.00009 -0.00009 -3.13004 D63 0.01183 0.00000 0.00000 -0.00009 -0.00009 0.01174 D64 0.01033 -0.00000 0.00000 -0.00009 -0.00009 0.01023 D65 -3.13108 0.00000 0.00000 -0.00009 -0.00009 -3.13117 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-4.446431D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4791 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5282 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0831 -DE/DX = 0.0 ! ! R7 R(2,10) 1.5047 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0803 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4701 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1041 -DE/DX = 0.0 ! ! R11 R(7,9) 1.2141 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(14,15) 1.4013 -DE/DX = 0.0 ! ! R16 R(14,16) 1.397 -DE/DX = 0.0 ! ! R17 R(15,17) 1.384 -DE/DX = 0.0 ! ! R18 R(15,23) 1.4701 -DE/DX = 0.0 ! ! R19 R(16,18) 1.3826 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0793 -DE/DX = 0.0 ! ! R21 R(17,20) 1.3806 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0768 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3875 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0782 -DE/DX = 0.0 ! ! R25 R(20,26) 1.4684 -DE/DX = 0.0 ! ! R26 R(23,24) 1.2216 -DE/DX = 0.0 ! ! R27 R(23,25) 1.2214 -DE/DX = 0.0 ! ! R28 R(26,27) 1.2218 -DE/DX = 0.0 ! ! R29 R(26,28) 1.2215 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.3601 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.0751 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.8323 -DE/DX = 0.0 ! ! A4 A(3,1,14) 122.0463 -DE/DX = 0.0 ! ! A5 A(4,1,14) 113.5987 -DE/DX = 0.0 ! ! A6 A(1,2,5) 115.3711 -DE/DX = 0.0 ! ! A7 A(1,2,10) 121.2541 -DE/DX = 0.0 ! ! A8 A(3,2,5) 112.1442 -DE/DX = 0.0 ! ! A9 A(3,2,10) 119.6463 -DE/DX = 0.0 ! ! A10 A(5,2,10) 115.8262 -DE/DX = 0.0 ! ! A11 A(1,3,6) 115.625 -DE/DX = 0.0 ! ! A12 A(1,3,7) 120.155 -DE/DX = 0.0 ! ! A13 A(2,3,6) 117.3074 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.5966 -DE/DX = 0.0 ! ! A15 A(6,3,7) 115.3387 -DE/DX = 0.0 ! ! A16 A(3,7,8) 115.1414 -DE/DX = 0.0 ! ! A17 A(3,7,9) 124.6081 -DE/DX = 0.0 ! ! A18 A(8,7,9) 120.2505 -DE/DX = 0.0 ! ! A19 A(2,10,11) 110.9973 -DE/DX = 0.0 ! ! A20 A(2,10,12) 110.4269 -DE/DX = 0.0 ! ! A21 A(2,10,13) 111.0797 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0834 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2055 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9312 -DE/DX = 0.0 ! ! A25 A(1,14,15) 124.2401 -DE/DX = 0.0 ! ! A26 A(1,14,16) 119.2106 -DE/DX = 0.0 ! ! A27 A(15,14,16) 116.5472 -DE/DX = 0.0 ! ! A28 A(14,15,17) 122.8225 -DE/DX = 0.0 ! ! A29 A(14,15,23) 121.25 -DE/DX = 0.0 ! ! A30 A(17,15,23) 115.9204 -DE/DX = 0.0 ! ! A31 A(14,16,18) 122.1497 -DE/DX = 0.0 ! ! A32 A(14,16,19) 118.5598 -DE/DX = 0.0 ! ! A33 A(18,16,19) 119.2905 -DE/DX = 0.0 ! ! A34 A(15,17,20) 118.0535 -DE/DX = 0.0 ! ! A35 A(15,17,21) 120.818 -DE/DX = 0.0 ! ! A36 A(20,17,21) 121.1276 -DE/DX = 0.0 ! ! A37 A(16,18,20) 118.7391 -DE/DX = 0.0 ! ! A38 A(16,18,22) 121.212 -DE/DX = 0.0 ! ! A39 A(20,18,22) 120.0485 -DE/DX = 0.0 ! ! A40 A(17,20,18) 121.6649 -DE/DX = 0.0 ! ! A41 A(17,20,26) 118.8131 -DE/DX = 0.0 ! ! A42 A(18,20,26) 119.5219 -DE/DX = 0.0 ! ! A43 A(15,23,24) 117.5482 -DE/DX = 0.0 ! ! A44 A(15,23,25) 118.0309 -DE/DX = 0.0 ! ! A45 A(24,23,25) 124.4175 -DE/DX = 0.0 ! ! A46 A(20,26,27) 117.6718 -DE/DX = 0.0 ! ! A47 A(20,26,28) 117.9149 -DE/DX = 0.0 ! ! A48 A(27,26,28) 124.4133 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -156.0255 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -7.6172 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -9.1148 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 139.2935 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -1.5336 -DE/DX = 0.0 ! ! D6 D(4,1,3,7) 144.3199 -DE/DX = 0.0 ! ! D7 D(14,1,3,6) -140.9606 -DE/DX = 0.0 ! ! D8 D(14,1,3,7) 4.8929 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 142.9278 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -37.6168 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 69.4503 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -111.0943 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) -69.3362 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 110.1191 -DE/DX = 0.0 ! ! D15 D(5,2,3,6) 147.7943 -DE/DX = 0.0 ! ! D16 D(5,2,3,7) 1.6936 -DE/DX = 0.0 ! ! D17 D(10,2,3,6) 7.1885 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) -138.9121 -DE/DX = 0.0 ! ! D19 D(1,2,10,11) 153.2959 -DE/DX = 0.0 ! ! D20 D(1,2,10,12) -86.854 -DE/DX = 0.0 ! ! D21 D(1,2,10,13) 32.8588 -DE/DX = 0.0 ! ! D22 D(3,2,10,11) 80.7964 -DE/DX = 0.0 ! ! D23 D(3,2,10,12) -159.3536 -DE/DX = 0.0 ! ! D24 D(3,2,10,13) -39.6407 -DE/DX = 0.0 ! ! D25 D(5,2,10,11) -58.4302 -DE/DX = 0.0 ! ! D26 D(5,2,10,12) 61.4198 -DE/DX = 0.0 ! ! D27 D(5,2,10,13) -178.8673 -DE/DX = 0.0 ! ! D28 D(1,3,7,8) -147.4576 -DE/DX = 0.0 ! ! D29 D(1,3,7,9) 32.5047 -DE/DX = 0.0 ! ! D30 D(2,3,7,8) 145.2356 -DE/DX = 0.0 ! ! D31 D(2,3,7,9) -34.802 -DE/DX = 0.0 ! ! D32 D(6,3,7,8) -1.5116 -DE/DX = 0.0 ! ! D33 D(6,3,7,9) 178.4507 -DE/DX = 0.0 ! ! D34 D(1,14,15,17) -179.4482 -DE/DX = 0.0 ! ! D35 D(1,14,15,23) -0.4601 -DE/DX = 0.0 ! ! D36 D(16,14,15,17) 1.0832 -DE/DX = 0.0 ! ! D37 D(16,14,15,23) -179.9287 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) -179.2019 -DE/DX = 0.0 ! ! D39 D(1,14,16,19) 0.8752 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.2948 -DE/DX = 0.0 ! ! D41 D(15,14,16,19) -179.6281 -DE/DX = 0.0 ! ! D42 D(14,15,17,20) -1.7841 -DE/DX = 0.0 ! ! D43 D(14,15,17,21) 178.5689 -DE/DX = 0.0 ! ! D44 D(23,15,17,20) 179.1776 -DE/DX = 0.0 ! ! D45 D(23,15,17,21) -0.4693 -DE/DX = 0.0 ! ! D46 D(14,15,23,24) -148.5924 -DE/DX = 0.0 ! ! D47 D(14,15,23,25) 32.0563 -DE/DX = 0.0 ! ! D48 D(17,15,23,24) 30.4622 -DE/DX = 0.0 ! ! D49 D(17,15,23,25) -148.8891 -DE/DX = 0.0 ! ! D50 D(14,16,18,20) -0.9002 -DE/DX = 0.0 ! ! D51 D(14,16,18,22) 179.3313 -DE/DX = 0.0 ! ! D52 D(19,16,18,20) 179.0222 -DE/DX = 0.0 ! ! D53 D(19,16,18,22) -0.7463 -DE/DX = 0.0 ! ! D54 D(15,17,20,18) 1.1289 -DE/DX = 0.0 ! ! D55 D(15,17,20,26) -178.9486 -DE/DX = 0.0 ! ! D56 D(21,17,20,18) -179.2252 -DE/DX = 0.0 ! ! D57 D(21,17,20,26) 0.6973 -DE/DX = 0.0 ! ! D58 D(16,18,20,17) 0.1663 -DE/DX = 0.0 ! ! D59 D(16,18,20,26) -179.7557 -DE/DX = 0.0 ! ! D60 D(22,18,20,17) 179.9375 -DE/DX = 0.0 ! ! D61 D(22,18,20,26) 0.0155 -DE/DX = 0.0 ! ! D62 D(17,20,26,27) -179.3379 -DE/DX = 0.0 ! ! D63 D(17,20,26,28) 0.6728 -DE/DX = 0.0 ! ! D64 D(18,20,26,27) 0.5863 -DE/DX = 0.0 ! ! D65 D(18,20,26,28) -179.403 -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 0.329554D+01 0.837643D+01 0.279407D+02 x 0.265139D+01 0.673916D+01 0.224794D+02 y -0.165186D+01 -0.419861D+01 -0.140050D+02 z -0.104980D+01 -0.266833D+01 -0.890058D+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 0.208453D+03 0.308896D+02 0.343693D+02 aniso 0.115475D+03 0.171117D+02 0.190393D+02 xx 0.265251D+03 0.393061D+02 0.437339D+02 yx 0.790076D+01 0.117077D+01 0.130266D+01 yy 0.219840D+03 0.325770D+02 0.362468D+02 zx -0.175098D+02 -0.259468D+01 -0.288697D+01 zy 0.857223D+01 0.127027D+01 0.141337D+01 zz 0.140269D+03 0.207857D+02 0.231272D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.62794972 -1.22889630 3.74448191 6 1.93400463 0.37653507 5.62327452 6 3.48978559 -1.52214799 4.10248754 1 -0.39857270 -2.83557199 4.48059728 1 2.28302616 2.30626462 5.03679325 1 4.08946962 -3.22220875 5.06071475 6 5.24299370 -0.56355980 2.17256761 1 7.00293333 -1.66180863 1.94991842 8 4.86440873 1.28918582 0.87320786 6 1.56585855 -0.02210048 8.41462708 1 3.20961143 0.62358157 9.47557261 1 -0.07886866 1.02803460 9.08072281 1 1.26359468 -2.01434138 8.84520321 6 -0.47908804 -0.16938415 1.38801815 6 -0.45444841 -1.40277040 -0.95513423 6 -1.64925639 2.19576429 1.46406473 6 -1.48394082 -0.35557776 -3.11930745 6 -2.74250364 3.27472111 -0.64952647 1 -1.69326028 3.20540866 3.23568501 6 -2.63969072 1.97531156 -2.92445231 1 -1.39299962 -1.33912646 -4.89831890 1 -3.65596408 5.09337899 -0.55380383 7 0.72269006 -3.90112013 -1.25649481 8 1.67467569 -4.39310862 -3.30110083 8 0.66470872 -5.35124339 0.53836708 7 -3.78153032 3.09557274 -5.19178733 8 -4.77303995 5.16988981 -4.97985389 8 -3.67765159 1.89431682 -7.16022879 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.329554D+01 0.837643D+01 0.279407D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.329554D+01 0.837643D+01 0.279407D+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 0.208453D+03 0.308896D+02 0.343693D+02 aniso 0.115475D+03 0.171117D+02 0.190393D+02 xx 0.172440D+03 0.255530D+02 0.284315D+02 yx -0.475820D+02 -0.705092D+01 -0.784521D+01 yy 0.206421D+03 0.305884D+02 0.340342D+02 zx 0.261344D+02 0.387272D+01 0.430899D+01 zy -0.111130D+02 -0.164678D+01 -0.183229D+01 zz 0.246499D+03 0.365275D+02 0.406423D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RB3LYP\def2TZVPP\C11H10N2O5\ROOT\25-Aug-2018\0\\#N G eom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq\\4a\ \0,1\C,1.9622494754,-0.365183213,-0.6898223759\C,2.8541573745,-1.33982 60044,-0.0246541051\C,2.9331135246,0.1286420632,0.3904528844\H,2.25912 96704,-0.0383583354,-1.6771078684\H,2.3861784282,-1.9543688863,0.73465 43514\H,3.7777735448,0.6997459695,0.0333027938\C,2.4286385792,0.513683 3444,1.7164582376\H,2.9857236131,1.3280060384,2.2119680276\O,1.4735969 782,0.0034448783,2.2657436115\C,4.00789513,-1.969047179,-0.7576656979\ H,4.7979162928,-2.2610011101,-0.0654286695\H,3.6784299659,-2.861736134 ,-1.2916384855\H,4.4322121802,-1.2788073014,-1.4873672108\C,0.48928625 73,-0.3731477002,-0.4828758321\C,-0.3020413165,0.780665501,-0.40454904 11\C,-0.1763686143,-1.5958046767,-0.3665425012\C,-1.670253372,0.739524 1525,-0.2002702667\C,-1.5453622349,-1.6742870548,-0.1895082786\H,0.402 6274201,-2.5053168933,-0.4161165035\C,-2.2758972704,-0.49763793,-0.106 9130542\H,-2.2439745778,1.6474154033,-0.1225453279\H,-2.0450362096,-2. 626529473,-0.1121539823\N,0.2911231979,2.1212701832,-0.5152645984\O,-0 .2432622026,3.0284064377,0.1041997763\O,1.2743476847,2.2569618677,-1.2 271486552\N,-3.7301220749,-0.5608974405,0.086305744\O,-4.2427236116,-1 .6661065159,0.1786537471\O,-4.3457718328,0.4925870088,0.1437252808\\Ve rsion=ES64L-G16RevA.03\State=1-A\HF=-911.0204204\RMSD=4.735e-11\RMSF=1 .433e-05\ZeroPoint=0.2044138\Thermal=0.2205826\Dipole=2.6513889,-1.651 8584,-1.0498009\DipoleDeriv=-0.0953895,0.0250158,-0.0043076,-0.0680604 ,0.299856,0.2608556,0.0614213,0.003086,0.0683181,0.1637074,0.0746564,0 .1948086,-0.1304176,0.1684414,0.2130445,-0.0243842,0.219436,0.3174003, 0.000547,0.0237779,-0.0432733,0.1102113,-0.3881268,-0.7141806,-0.02892 31,-0.4939743,-0.7853984,-0.0773535,-0.0149344,-0.0087391,0.0622354,0. 103647,0.0122586,-0.0240973,0.0132923,-0.0045418,0.0091293,-0.0299737, 0.0781242,0.0324828,-0.0144545,0.0014914,0.0902888,0.0353743,0.0107969 ,-0.0374482,-0.0840411,0.0286293,-0.0791489,0.030512,-0.0232379,0.0120 423,-0.0170515,0.017316,0.7357621,0.1932166,-0.611969,0.4256916,0.6116 208,0.263635,-0.1634488,0.4972558,1.4722539,-0.0059156,-0.1505656,-0.0 51579,-0.231595,-0.1080504,-0.1433073,-0.0584101,-0.1458851,-0.0302315 ,-0.8969271,-0.0761302,0.5084049,-0.2391944,-0.5084117,0.1628585,0.108 4016,-0.0687199,-0.978322,0.1113925,-0.0354354,-0.0223276,0.0315928,0. 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 1 days 13 hours 36 minutes 56.4 seconds. Elapsed time: 0 days 0 hours 36 minutes 15.6 seconds. File lengths (MBytes): RWF= 1222 Int= 0 D2E= 0 Chk= 53 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 25 14:10:18 2018.