Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124356/Gau-1374.inp" -scrdir="/scratch/webmo-13362/124356/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1375. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- 11. o-nitromethyl benzoate arenium cation ----------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 N 5 B13 6 A12 7 D11 0 O 14 B14 5 A13 6 D12 0 O 14 B15 5 A14 6 D13 0 H 5 B16 6 A15 7 D14 0 O 3 B17 4 A16 5 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.40627 B2 1.36095 B3 1.59671 B4 1.60078 B5 1.5083 B6 1.3421 B7 1.34186 B8 1.54177 B9 1.10259 B10 1.10404 B11 1.1043 B12 1.10414 B13 1.4 B14 1.22333 B15 1.2188 B16 1.11539 B17 1.21289 B18 1.11483 B19 1.11597 B20 1.116 A1 117.3848 A2 119.1849 A3 120.18695 A4 109.54286 A5 125.07933 A6 124.38356 A7 117.82393 A8 119.7072 A9 118.30849 A10 117.77839 A11 118.6238 A12 111.29012 A13 118.59416 A14 110.15187 A15 108.14974 A16 115.32901 A17 107.82653 A18 109.96449 A19 109.98015 D1 -178.60562 D2 18.97296 D3 -162.7564 D4 -3.57509 D5 0.23648 D6 6.34705 D7 176.25195 D8 -176.77995 D9 -179.82925 D10 -179.73367 D11 119.95789 D12 33.85692 D13 -152.5133 D14 -120.55741 D15 -160.86308 D16 179.35903 D17 -61.87777 D18 60.59945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 estimate D2E/DX2 ! ! R2 R(1,19) 1.1148 estimate D2E/DX2 ! ! R3 R(1,20) 1.116 estimate D2E/DX2 ! ! R4 R(1,21) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.361 estimate D2E/DX2 ! ! R6 R(3,4) 1.5967 estimate D2E/DX2 ! ! R7 R(3,18) 1.2129 estimate D2E/DX2 ! ! R8 R(4,5) 1.6008 estimate D2E/DX2 ! ! R9 R(4,9) 1.5418 estimate D2E/DX2 ! ! R10 R(5,6) 1.5083 estimate D2E/DX2 ! ! R11 R(5,14) 1.4 estimate D2E/DX2 ! ! R12 R(5,17) 1.1154 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,13) 1.1041 estimate D2E/DX2 ! ! R15 R(7,8) 1.3419 estimate D2E/DX2 ! ! R16 R(7,12) 1.1043 estimate D2E/DX2 ! ! R17 R(8,9) 1.3397 estimate D2E/DX2 ! ! R18 R(8,11) 1.104 estimate D2E/DX2 ! ! R19 R(9,10) 1.1026 estimate D2E/DX2 ! ! R20 R(14,15) 1.2233 estimate D2E/DX2 ! ! R21 R(14,16) 1.2188 estimate D2E/DX2 ! ! A1 A(2,1,19) 107.8265 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.9645 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.9802 estimate D2E/DX2 ! ! A4 A(19,1,20) 109.0281 estimate D2E/DX2 ! ! A5 A(19,1,21) 109.0178 estimate D2E/DX2 ! ! A6 A(20,1,21) 110.956 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3848 estimate D2E/DX2 ! ! A8 A(2,3,4) 119.1849 estimate D2E/DX2 ! ! A9 A(2,3,18) 125.4859 estimate D2E/DX2 ! ! A10 A(4,3,18) 115.329 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.187 estimate D2E/DX2 ! ! A12 A(3,4,9) 121.0627 estimate D2E/DX2 ! ! A13 A(5,4,9) 117.8239 estimate D2E/DX2 ! ! A14 A(4,5,6) 109.5429 estimate D2E/DX2 ! ! A15 A(4,5,14) 111.3218 estimate D2E/DX2 ! ! A16 A(4,5,17) 107.584 estimate D2E/DX2 ! ! A17 A(6,5,14) 111.2901 estimate D2E/DX2 ! ! A18 A(6,5,17) 108.1497 estimate D2E/DX2 ! ! A19 A(14,5,17) 108.8251 estimate D2E/DX2 ! ! A20 A(5,6,7) 125.0793 estimate D2E/DX2 ! ! A21 A(5,6,13) 116.2969 estimate D2E/DX2 ! ! A22 A(7,6,13) 118.6238 estimate D2E/DX2 ! ! A23 A(6,7,8) 124.3836 estimate D2E/DX2 ! ! A24 A(6,7,12) 117.7784 estimate D2E/DX2 ! ! A25 A(8,7,12) 117.838 estimate D2E/DX2 ! ! A26 A(7,8,9) 123.0144 estimate D2E/DX2 ! ! A27 A(7,8,11) 118.677 estimate D2E/DX2 ! ! A28 A(9,8,11) 118.3085 estimate D2E/DX2 ! ! A29 A(4,9,8) 119.8092 estimate D2E/DX2 ! ! A30 A(4,9,10) 119.7072 estimate D2E/DX2 ! ! A31 A(8,9,10) 120.4208 estimate D2E/DX2 ! ! A32 A(5,14,15) 118.5942 estimate D2E/DX2 ! ! A33 A(5,14,16) 110.1519 estimate D2E/DX2 ! ! A34 A(15,14,16) 130.8672 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 179.359 estimate D2E/DX2 ! ! D2 D(20,1,2,3) -61.8778 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 60.5994 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -178.6056 estimate D2E/DX2 ! ! D5 D(1,2,3,18) 1.2124 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 18.973 estimate D2E/DX2 ! ! D7 D(2,3,4,9) -149.7725 estimate D2E/DX2 ! ! D8 D(18,3,4,5) -160.8631 estimate D2E/DX2 ! ! D9 D(18,3,4,9) 30.3914 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -162.7564 estimate D2E/DX2 ! ! D11 D(3,4,5,14) 73.7293 estimate D2E/DX2 ! ! D12 D(3,4,5,17) -45.4186 estimate D2E/DX2 ! ! D13 D(9,4,5,6) 6.347 estimate D2E/DX2 ! ! D14 D(9,4,5,14) -117.1673 estimate D2E/DX2 ! ! D15 D(9,4,5,17) 123.6849 estimate D2E/DX2 ! ! D16 D(3,4,9,8) 162.385 estimate D2E/DX2 ! ! D17 D(3,4,9,10) -14.7449 estimate D2E/DX2 ! ! D18 D(5,4,9,8) -6.6182 estimate D2E/DX2 ! ! D19 D(5,4,9,10) 176.252 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -3.5751 estimate D2E/DX2 ! ! D21 D(4,5,6,13) 176.3957 estimate D2E/DX2 ! ! D22 D(14,5,6,7) 119.9579 estimate D2E/DX2 ! ! D23 D(14,5,6,13) -60.0713 estimate D2E/DX2 ! ! D24 D(17,5,6,7) -120.5574 estimate D2E/DX2 ! ! D25 D(17,5,6,13) 59.4134 estimate D2E/DX2 ! ! D26 D(4,5,14,15) 156.3702 estimate D2E/DX2 ! ! D27 D(4,5,14,16) -30.0 estimate D2E/DX2 ! ! D28 D(6,5,14,15) 33.8569 estimate D2E/DX2 ! ! D29 D(6,5,14,16) -152.5133 estimate D2E/DX2 ! ! D30 D(17,5,14,15) -85.2251 estimate D2E/DX2 ! ! D31 D(17,5,14,16) 88.4047 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 0.2365 estimate D2E/DX2 ! ! D33 D(5,6,7,12) -179.8293 estimate D2E/DX2 ! ! D34 D(13,6,7,8) -179.7337 estimate D2E/DX2 ! ! D35 D(13,6,7,12) 0.2006 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 0.2298 estimate D2E/DX2 ! ! D37 D(6,7,8,11) -179.837 estimate D2E/DX2 ! ! D38 D(12,7,8,9) -179.7045 estimate D2E/DX2 ! ! D39 D(12,7,8,11) 0.2288 estimate D2E/DX2 ! ! D40 D(7,8,9,4) 3.1535 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -179.7373 estimate D2E/DX2 ! ! D42 D(11,8,9,4) -176.78 estimate D2E/DX2 ! ! D43 D(11,8,9,10) 0.3292 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.406268 3 6 0 1.208439 0.000000 2.032257 4 6 0 1.258786 -0.033922 3.627809 5 6 0 -0.018587 -0.516285 4.463350 6 6 0 0.117089 -0.067010 5.896774 7 6 0 1.181773 0.570622 6.407754 8 6 0 2.276254 0.901075 5.705263 9 6 0 2.416904 0.627399 4.401416 10 1 0 3.337298 0.914946 3.866715 11 1 0 3.099984 1.423512 6.222401 12 1 0 1.154336 0.842214 7.477780 13 1 0 -0.736147 -0.288468 6.561654 14 7 0 -0.187679 -1.903490 4.379266 15 8 0 -0.807559 -2.472638 5.267159 16 8 0 0.234960 -2.314099 3.312382 17 1 0 -0.915235 -0.017259 4.026218 18 8 0 2.287782 0.020896 1.479376 19 1 0 -1.061242 -0.011873 -0.341291 20 1 0 0.494404 0.925072 -0.381033 21 1 0 0.514883 -0.913750 -0.381331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406268 0.000000 3 C 2.364401 1.360951 0.000000 4 C 3.840142 2.553612 1.596707 0.000000 5 C 4.493149 3.100427 2.771707 1.600776 0.000000 6 C 5.898317 4.492532 4.016220 2.540229 1.508297 7 C 6.540757 5.170789 4.412629 2.845961 2.530403 8 C 6.208324 4.947183 3.929776 2.495050 2.969436 9 C 5.060387 3.899483 2.732569 1.541769 2.691369 10 H 5.189043 4.245996 2.955402 2.297312 3.696805 11 H 7.096094 5.901814 4.812653 3.499432 4.072168 12 H 7.613081 6.237393 5.510533 3.949784 3.508284 13 H 6.609117 5.215662 4.937617 3.556964 2.229276 14 N 4.778751 3.535139 3.328794 2.480369 1.400000 15 O 5.874441 4.655381 4.543433 3.592295 2.257411 16 O 4.047485 3.007246 2.818055 2.519309 2.149685 17 H 4.128969 2.775264 2.913103 2.210288 1.115387 18 O 2.724507 2.289045 1.212887 2.382772 3.809463 19 H 1.114835 2.044588 3.284102 4.597475 4.942281 20 H 1.115966 2.072351 2.681338 4.192227 5.080228 21 H 1.116000 2.072572 2.672334 4.171414 4.890144 6 7 8 9 10 6 C 0.000000 7 C 1.342098 0.000000 8 C 2.373996 1.341857 0.000000 9 C 2.829744 2.356727 1.339664 0.000000 10 H 3.931301 3.349884 2.122797 1.102594 0.000000 11 H 3.350425 2.107441 1.104039 2.101518 2.421614 12 H 2.098130 1.104296 2.098566 3.332303 4.220238 13 H 1.104138 2.107164 3.350071 3.930289 5.030294 14 N 2.401744 3.480143 3.961669 3.631769 4.542219 15 O 2.653006 3.810490 4.591708 4.555975 5.533247 16 O 3.426716 4.335827 4.497788 3.820901 4.512041 17 H 2.137089 3.227191 3.721308 3.414603 4.356431 18 O 4.922706 5.080783 4.316592 2.987111 2.756845 19 H 6.348619 7.135827 6.966575 5.916033 6.157391 20 H 6.366903 6.832696 6.341811 5.162987 5.111312 21 H 6.347426 6.981388 6.591104 5.372848 5.418122 11 12 13 14 15 11 H 0.000000 12 H 2.387348 0.000000 13 H 4.214483 2.385719 0.000000 14 N 5.027406 4.352090 2.769825 0.000000 15 O 5.600122 4.441185 2.539964 1.223330 0.000000 16 O 5.535910 5.306421 3.950189 1.218796 2.221066 17 H 4.798023 4.115228 2.556181 2.052278 2.753255 18 O 5.012313 6.159554 5.921942 4.270893 5.490551 19 H 7.903049 8.171666 6.916129 5.159940 6.129799 20 H 7.116377 7.886907 7.154568 5.579108 6.718751 21 H 7.466914 8.078238 7.082450 4.912887 6.007032 16 17 18 19 20 16 O 0.000000 17 H 2.666080 0.000000 18 O 3.609181 4.092332 0.000000 19 H 4.508848 4.369952 3.812069 0.000000 20 H 4.919436 4.722174 2.737674 1.816447 0.000000 21 H 3.960158 4.719685 2.734770 1.816358 1.838936 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.654940 0.240588 0.667192 2 8 0 2.249773 0.230912 0.721983 3 6 0 1.596754 -0.625632 -0.109934 4 6 0 0.000207 -0.648069 -0.107344 5 6 0 -0.821196 0.588999 0.490524 6 6 0 -2.242051 0.164944 0.766759 7 6 0 -2.756249 -1.041469 0.481457 8 6 0 -2.068542 -2.042774 -0.088653 9 6 0 -0.777773 -1.938976 -0.431932 10 1 0 -0.255148 -2.788246 -0.902375 11 1 0 -2.587132 -2.997633 -0.284133 12 1 0 -3.816025 -1.222023 0.733934 13 1 0 -2.894145 0.919104 1.241247 14 7 0 -0.778206 1.692269 -0.370259 15 8 0 -1.669701 2.526813 -0.297396 16 8 0 0.264933 1.692645 -1.000596 17 1 0 -0.347841 0.870579 1.460440 18 8 0 2.125297 -1.397836 -0.881581 19 1 0 4.019748 0.999782 1.397532 20 1 0 4.054344 -0.761281 0.953750 21 1 0 3.994685 0.527888 -0.356277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1660636 0.6608684 0.4765014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.5057227103 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 2.13D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.744048042 A.U. after 17 cycles NFock= 17 Conv=0.95D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.84796 -19.84344 -19.83922 -19.79639 -15.18585 Alpha occ. eigenvalues -- -10.87195 -10.86641 -10.82974 -10.79447 -10.79440 Alpha occ. eigenvalues -- -10.78516 -10.75316 -10.72888 -1.55366 -1.39873 Alpha occ. eigenvalues -- -1.37389 -1.31587 -1.20140 -1.13741 -1.06941 Alpha occ. eigenvalues -- -1.01297 -0.96956 -0.91598 -0.88945 -0.84269 Alpha occ. eigenvalues -- -0.83442 -0.81740 -0.79339 -0.78985 -0.75745 Alpha occ. eigenvalues -- -0.74593 -0.72420 -0.72053 -0.71400 -0.70257 Alpha occ. eigenvalues -- -0.65754 -0.64220 -0.62803 -0.62322 -0.61720 Alpha occ. eigenvalues -- -0.57253 -0.56766 -0.56592 -0.56035 -0.53457 Alpha occ. eigenvalues -- -0.52591 -0.51434 Alpha virt. eigenvalues -- -0.32927 -0.21101 -0.20438 -0.13190 -0.11383 Alpha virt. eigenvalues -- -0.10310 -0.09908 -0.08663 -0.08541 -0.07931 Alpha virt. eigenvalues -- -0.07677 -0.07289 -0.05892 -0.05575 -0.04806 Alpha virt. eigenvalues -- -0.04251 -0.03733 -0.02857 -0.01887 -0.01411 Alpha virt. eigenvalues -- -0.01348 -0.00709 0.00107 0.00235 0.00770 Alpha virt. eigenvalues -- 0.01270 0.02076 0.02358 0.02968 0.03557 Alpha virt. eigenvalues -- 0.03817 0.04552 0.04903 0.05432 0.05766 Alpha virt. eigenvalues -- 0.06922 0.07564 0.07845 0.08168 0.08616 Alpha virt. eigenvalues -- 0.09065 0.09376 0.10633 0.10682 0.10851 Alpha virt. eigenvalues -- 0.11311 0.11891 0.12337 0.12728 0.13822 Alpha virt. eigenvalues -- 0.14007 0.14376 0.14925 0.15798 0.16490 Alpha virt. eigenvalues -- 0.16679 0.17643 0.18202 0.18998 0.19704 Alpha virt. eigenvalues -- 0.20402 0.21084 0.21432 0.22016 0.23344 Alpha virt. eigenvalues -- 0.23736 0.24360 0.25316 0.25985 0.26548 Alpha virt. eigenvalues -- 0.27967 0.28499 0.29668 0.30630 0.32044 Alpha virt. eigenvalues -- 0.33007 0.34692 0.35131 0.35776 0.36624 Alpha virt. eigenvalues -- 0.37059 0.38559 0.39397 0.39955 0.40903 Alpha virt. eigenvalues -- 0.41550 0.42343 0.43478 0.44295 0.45035 Alpha virt. eigenvalues -- 0.45668 0.46463 0.46807 0.49715 0.49962 Alpha virt. eigenvalues -- 0.50758 0.51203 0.52101 0.52477 0.52591 Alpha virt. eigenvalues -- 0.53143 0.53905 0.54795 0.56210 0.56240 Alpha virt. eigenvalues -- 0.57175 0.58008 0.60493 0.61739 0.62863 Alpha virt. eigenvalues -- 0.64209 0.65007 0.65180 0.66623 0.67330 Alpha virt. eigenvalues -- 0.68027 0.68980 0.69737 0.71770 0.71888 Alpha virt. eigenvalues -- 0.73385 0.75110 0.76206 0.78576 0.79560 Alpha virt. eigenvalues -- 0.81087 0.82676 0.85523 0.87181 0.89253 Alpha virt. eigenvalues -- 0.90494 0.91124 0.93375 0.94554 0.95172 Alpha virt. eigenvalues -- 0.96907 0.98791 1.00210 1.01173 1.02021 Alpha virt. eigenvalues -- 1.02860 1.04075 1.05165 1.05950 1.06537 Alpha virt. eigenvalues -- 1.07830 1.08100 1.09391 1.09904 1.09962 Alpha virt. eigenvalues -- 1.11202 1.12420 1.13147 1.14464 1.16098 Alpha virt. eigenvalues -- 1.16416 1.18174 1.19249 1.19951 1.21848 Alpha virt. eigenvalues -- 1.22801 1.24804 1.28262 1.29833 1.30235 Alpha virt. eigenvalues -- 1.32372 1.34393 1.35448 1.35752 1.37638 Alpha virt. eigenvalues -- 1.38843 1.41789 1.43772 1.45254 1.45780 Alpha virt. eigenvalues -- 1.46413 1.47263 1.48690 1.50210 1.52846 Alpha virt. eigenvalues -- 1.55960 1.56382 1.58330 1.59593 1.60719 Alpha virt. eigenvalues -- 1.62364 1.64217 1.67760 1.68071 1.69611 Alpha virt. eigenvalues -- 1.73301 1.75133 1.76989 1.78256 1.79302 Alpha virt. eigenvalues -- 1.83245 1.84262 1.87880 1.90570 1.92908 Alpha virt. eigenvalues -- 1.95171 1.97593 1.99996 2.03259 2.05095 Alpha virt. eigenvalues -- 2.06819 2.08300 2.12326 2.15076 2.15575 Alpha virt. eigenvalues -- 2.17246 2.19047 2.24005 2.24431 2.26748 Alpha virt. eigenvalues -- 2.28934 2.33508 2.38364 2.38890 2.42768 Alpha virt. eigenvalues -- 2.44252 2.46093 2.50303 2.50875 2.53377 Alpha virt. eigenvalues -- 2.53978 2.58470 2.59406 2.59594 2.60439 Alpha virt. eigenvalues -- 2.61708 2.65633 2.66419 2.69141 2.71742 Alpha virt. eigenvalues -- 2.74586 2.77716 2.82616 2.85392 2.88204 Alpha virt. eigenvalues -- 2.89555 2.90026 2.92072 2.95078 2.96979 Alpha virt. eigenvalues -- 2.97666 3.01679 3.06212 3.07149 3.08210 Alpha virt. eigenvalues -- 3.11850 3.14647 3.15322 3.16403 3.20503 Alpha virt. eigenvalues -- 3.21837 3.26148 3.27198 3.27737 3.29265 Alpha virt. eigenvalues -- 3.30699 3.31667 3.34468 3.35405 3.36932 Alpha virt. eigenvalues -- 3.38673 3.39241 3.42494 3.43204 3.44458 Alpha virt. eigenvalues -- 3.46618 3.48491 3.49599 3.51812 3.52923 Alpha virt. eigenvalues -- 3.55615 3.55808 3.57030 3.59393 3.60389 Alpha virt. eigenvalues -- 3.60743 3.61928 3.64069 3.66901 3.71136 Alpha virt. eigenvalues -- 3.73019 3.75361 3.78783 3.79514 3.83030 Alpha virt. eigenvalues -- 3.86247 3.98856 4.02049 4.05903 4.10813 Alpha virt. eigenvalues -- 4.18343 4.27349 4.34239 4.43734 4.52001 Alpha virt. eigenvalues -- 4.57576 4.73153 4.76814 4.83768 4.91157 Alpha virt. eigenvalues -- 4.95803 4.95900 4.99173 5.00867 5.02582 Alpha virt. eigenvalues -- 5.05316 5.22366 5.27986 5.31615 5.38355 Alpha virt. eigenvalues -- 5.67602 5.89567 5.98004 6.23861 6.58452 Alpha virt. eigenvalues -- 6.62084 6.65039 6.66224 6.71489 6.72225 Alpha virt. eigenvalues -- 6.77203 6.78641 6.81084 6.84218 6.85152 Alpha virt. eigenvalues -- 6.85786 6.94591 7.02046 7.03645 7.06910 Alpha virt. eigenvalues -- 7.09892 7.12123 7.27432 7.32178 23.52000 Alpha virt. eigenvalues -- 23.57602 23.82711 23.90042 23.92390 23.98348 Alpha virt. eigenvalues -- 24.04455 24.09558 35.44556 49.91089 49.92963 Alpha virt. eigenvalues -- 49.94178 49.96700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109473 0.106262 -0.004470 -0.146124 -0.028548 -0.017277 2 O 0.106262 8.132211 0.134183 -0.016594 0.040759 0.004196 3 C -0.004470 0.134183 6.801643 -0.602468 -1.068960 0.214526 4 C -0.146124 -0.016594 -0.602468 9.440634 -1.338442 -0.648347 5 C -0.028548 0.040759 -1.068960 -1.338442 13.173178 -1.711233 6 C -0.017277 0.004196 0.214526 -0.648347 -1.711233 7.487194 7 C -0.000170 0.008697 -0.024725 -0.382390 -0.504823 0.042731 8 C 0.000395 -0.008331 0.072218 -0.069595 -0.663858 0.194524 9 C 0.005108 0.016596 -0.299126 -1.024704 -1.299634 0.044868 10 H 0.000501 0.000524 0.008352 -0.010211 0.015112 -0.012485 11 H 0.000024 0.000018 0.002134 0.006164 0.001451 0.009260 12 H -0.000004 0.000000 0.001101 0.006786 0.006692 -0.031847 13 H 0.000081 0.000111 0.001085 0.010446 0.010362 0.352374 14 N 0.010591 -0.012506 0.198070 0.244204 -0.887392 0.093438 15 O -0.000610 0.000108 -0.069587 -0.070785 0.058867 -0.022149 16 O -0.002863 -0.005551 0.029242 0.081123 -0.134166 0.122497 17 H 0.000230 -0.001101 -0.010495 0.037815 0.326244 -0.001773 18 O -0.007757 -0.053279 0.423450 -0.158569 0.048250 -0.005076 19 H 0.393404 -0.043921 0.009240 0.010382 0.003755 0.000243 20 H 0.428065 -0.041041 0.005528 -0.008876 0.003053 0.000197 21 H 0.416186 -0.045206 0.002197 0.006316 -0.008294 -0.001282 7 8 9 10 11 12 1 C -0.000170 0.000395 0.005108 0.000501 0.000024 -0.000004 2 O 0.008697 -0.008331 0.016596 0.000524 0.000018 0.000000 3 C -0.024725 0.072218 -0.299126 0.008352 0.002134 0.001101 4 C -0.382390 -0.069595 -1.024704 -0.010211 0.006164 0.006786 5 C -0.504823 -0.663858 -1.299634 0.015112 0.001451 0.006692 6 C 0.042731 0.194524 0.044868 -0.012485 0.009260 -0.031847 7 C 6.311612 0.169033 0.139331 0.014141 -0.027076 0.394501 8 C 0.169033 6.057759 -0.236151 -0.047091 0.376248 -0.032014 9 C 0.139331 -0.236151 8.688207 0.384010 -0.020707 0.006875 10 H 0.014141 -0.047091 0.384010 0.425100 -0.003923 -0.000138 11 H -0.027076 0.376248 -0.020707 -0.003923 0.449590 -0.004942 12 H 0.394501 -0.032014 0.006875 -0.000138 -0.004942 0.468140 13 H -0.015157 0.008945 -0.008801 0.000033 -0.000126 -0.005563 14 N -0.003042 0.045992 0.001080 -0.000339 -0.000046 0.000127 15 O 0.098694 -0.000133 0.027544 0.000005 -0.000001 -0.000183 16 O -0.040817 0.004508 0.005197 -0.000089 0.000024 0.000110 17 H -0.034624 0.009755 0.001017 -0.000058 0.000027 -0.000084 18 O 0.008137 0.041807 -0.019120 0.004338 0.000020 0.000000 19 H -0.000044 0.000324 -0.000533 -0.000001 0.000000 0.000000 20 H -0.000010 -0.001340 -0.006552 0.000009 0.000000 0.000000 21 H 0.000018 0.000069 0.004261 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000081 0.010591 -0.000610 -0.002863 0.000230 -0.007757 2 O 0.000111 -0.012506 0.000108 -0.005551 -0.001101 -0.053279 3 C 0.001085 0.198070 -0.069587 0.029242 -0.010495 0.423450 4 C 0.010446 0.244204 -0.070785 0.081123 0.037815 -0.158569 5 C 0.010362 -0.887392 0.058867 -0.134166 0.326244 0.048250 6 C 0.352374 0.093438 -0.022149 0.122497 -0.001773 -0.005076 7 C -0.015157 -0.003042 0.098694 -0.040817 -0.034624 0.008137 8 C 0.008945 0.045992 -0.000133 0.004508 0.009755 0.041807 9 C -0.008801 0.001080 0.027544 0.005197 0.001017 -0.019120 10 H 0.000033 -0.000339 0.000005 -0.000089 -0.000058 0.004338 11 H -0.000126 -0.000046 -0.000001 0.000024 0.000027 0.000020 12 H -0.005563 0.000127 -0.000183 0.000110 -0.000084 0.000000 13 H 0.432993 -0.006641 -0.000190 -0.001638 -0.002210 0.000008 14 N -0.006641 6.751752 0.390127 0.115612 0.020304 -0.000733 15 O -0.000190 0.390127 7.713872 -0.055772 -0.010333 0.000336 16 O -0.001638 0.115612 -0.055772 7.970635 -0.010716 -0.003807 17 H -0.002210 0.020304 -0.010333 -0.010716 0.396659 -0.000036 18 O 0.000008 -0.000733 0.000336 -0.003807 -0.000036 8.036533 19 H 0.000000 -0.000436 0.000003 0.000196 -0.000030 0.002464 20 H 0.000000 -0.000016 -0.000003 -0.000057 0.000012 -0.006755 21 H 0.000000 0.000680 0.000011 -0.000201 0.000013 -0.002690 19 20 21 1 C 0.393404 0.428065 0.416186 2 O -0.043921 -0.041041 -0.045206 3 C 0.009240 0.005528 0.002197 4 C 0.010382 -0.008876 0.006316 5 C 0.003755 0.003053 -0.008294 6 C 0.000243 0.000197 -0.001282 7 C -0.000044 -0.000010 0.000018 8 C 0.000324 -0.001340 0.000069 9 C -0.000533 -0.006552 0.004261 10 H -0.000001 0.000009 -0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 N -0.000436 -0.000016 0.000680 15 O 0.000003 -0.000003 0.000011 16 O 0.000196 -0.000057 -0.000201 17 H -0.000030 0.000012 0.000013 18 O 0.002464 -0.006755 -0.002690 19 H 0.472532 -0.020528 -0.019864 20 H -0.020528 0.479747 -0.024293 21 H -0.019864 -0.024293 0.472559 Mulliken charges: 1 1 C -0.262498 2 O -0.216136 3 C 0.176861 4 C 0.633231 5 C -0.042372 6 C -0.114580 7 C -0.154017 8 C 0.076935 9 C -0.408767 10 H 0.222211 11 H 0.211859 12 H 0.190442 13 H 0.223887 14 N 0.039172 15 O -0.059820 16 O -0.073467 17 H 0.279384 18 O -0.307521 19 H 0.192813 20 H 0.192859 21 H 0.199523 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322697 2 O -0.216136 3 C 0.176861 4 C 0.633231 5 C 0.237012 6 C 0.109307 7 C 0.036425 8 C 0.288794 9 C -0.186556 14 N 0.039172 15 O -0.059820 16 O -0.073467 18 O -0.307521 Electronic spatial extent (au): = 2335.2871 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4145 Y= -4.3790 Z= 3.5900 Tot= 7.1800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8207 YY= -62.2415 ZZ= -70.0745 XY= 13.8449 XZ= 1.1747 YZ= 4.3825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.8915 YY= -5.5292 ZZ= -13.3623 XY= 13.8449 XZ= 1.1747 YZ= 4.3825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9588 YYY= -34.8203 ZZZ= 1.5530 XYY= -21.3710 XXY= -11.7884 XXZ= 29.3423 XZZ= -0.0304 YZZ= 7.9784 YYZ= 1.1792 XYZ= -7.5355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1313.8458 YYYY= -822.7556 ZZZZ= -229.0387 XXXY= 107.2130 XXXZ= 19.3539 YYYX= 78.0878 YYYZ= 32.8586 ZZZX= 4.0108 ZZZY= 5.5056 XXYY= -392.9739 XXZZ= -316.7140 YYZZ= -186.6741 XXYZ= -0.1034 YYXZ= 13.2938 ZZXY= -3.9404 N-N= 7.925057227103D+02 E-N=-3.123460603471D+03 KE= 6.620350623461D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003479118 0.000118474 -0.038904979 2 8 0.023469344 -0.000229392 0.064281842 3 6 0.024250663 -0.005759696 -0.012800821 4 6 0.015186118 0.038607775 0.027008494 5 6 0.052029365 0.101134722 0.014770791 6 6 -0.027253690 -0.009198143 0.006047472 7 6 -0.054886005 -0.002929417 0.064509848 8 6 0.052747779 0.020151207 0.007616342 9 6 -0.047246137 -0.045439529 -0.113260422 10 1 -0.015295769 -0.004808583 -0.001151125 11 1 -0.007610225 -0.005304159 -0.006372899 12 1 -0.001776624 -0.003769020 -0.012644882 13 1 0.010669709 -0.003179885 -0.008427376 14 7 -0.024950325 -0.055665752 -0.013748429 15 8 0.020611677 0.006338881 -0.026908150 16 8 -0.006102621 -0.027089856 0.014145029 17 1 0.007937843 -0.004023830 -0.000194975 18 8 -0.031074341 0.000836462 0.015455526 19 1 0.016147468 0.000298011 0.010578159 20 1 -0.004967838 -0.015287891 0.004753279 21 1 -0.005365511 0.015199621 0.005247275 ------------------------------------------------------------------- Cartesian Forces: Max 0.113260422 RMS 0.030878417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105264227 RMS 0.021053277 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00270 0.00494 0.00984 0.01448 Eigenvalues --- 0.01542 0.01585 0.01609 0.01692 0.01768 Eigenvalues --- 0.02208 0.02722 0.02856 0.02873 0.05286 Eigenvalues --- 0.06451 0.06681 0.10337 0.10653 0.15493 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.20254 0.21997 0.22621 Eigenvalues --- 0.23759 0.24033 0.24433 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27954 0.30880 Eigenvalues --- 0.31973 0.31976 0.32036 0.32093 0.33211 Eigenvalues --- 0.33229 0.33239 0.33397 0.44597 0.45621 Eigenvalues --- 0.52756 0.53513 0.54256 0.56942 0.93923 Eigenvalues --- 0.95919 0.98605 RFO step: Lambda=-9.84500892D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.07238537 RMS(Int)= 0.00103607 Iteration 2 RMS(Cart)= 0.00110587 RMS(Int)= 0.00018942 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00018941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65746 0.01832 0.00000 0.02102 0.02102 2.67849 R2 2.10673 -0.01861 0.00000 -0.02772 -0.02772 2.07901 R3 2.10887 -0.01649 0.00000 -0.02463 -0.02463 2.08424 R4 2.10894 -0.01672 0.00000 -0.02497 -0.02497 2.08396 R5 2.57182 -0.05023 0.00000 -0.05012 -0.05012 2.52171 R6 3.01734 -0.04950 0.00000 -0.09126 -0.09126 2.92608 R7 2.29202 -0.03468 0.00000 -0.01998 -0.01998 2.27205 R8 3.02503 -0.03263 0.00000 -0.06894 -0.06873 2.95630 R9 2.91352 -0.10526 0.00000 -0.17400 -0.17418 2.73934 R10 2.85027 -0.00317 0.00000 -0.00868 -0.00830 2.84197 R11 2.64562 0.07860 0.00000 0.08851 0.08851 2.73412 R12 2.10778 -0.00811 0.00000 -0.01210 -0.01210 2.09568 R13 2.53620 0.00035 0.00000 0.00191 0.00205 2.53825 R14 2.08652 -0.01268 0.00000 -0.01839 -0.01839 2.06813 R15 2.53574 0.07113 0.00000 0.07092 0.07069 2.60643 R16 2.08682 -0.01313 0.00000 -0.01905 -0.01905 2.06776 R17 2.53160 0.04987 0.00000 0.04951 0.04913 2.58073 R18 2.08633 -0.01118 0.00000 -0.01620 -0.01620 2.07013 R19 2.08360 -0.01347 0.00000 -0.01945 -0.01945 2.06415 R20 2.31176 -0.03293 0.00000 -0.01982 -0.01982 2.29194 R21 2.30319 -0.00536 0.00000 -0.00316 -0.00316 2.30003 A1 1.88193 -0.00748 0.00000 -0.01782 -0.01781 1.86412 A2 1.91924 0.00206 0.00000 0.00485 0.00486 1.92410 A3 1.91952 0.00127 0.00000 0.00292 0.00292 1.92243 A4 1.90290 0.00326 0.00000 0.00818 0.00819 1.91109 A5 1.90272 0.00350 0.00000 0.00871 0.00871 1.91143 A6 1.93655 -0.00271 0.00000 -0.00704 -0.00704 1.92951 A7 2.04875 -0.01600 0.00000 -0.02868 -0.02868 2.02007 A8 2.08017 -0.03377 0.00000 -0.06053 -0.06054 2.01963 A9 2.19014 0.01639 0.00000 0.02939 0.02938 2.21952 A10 2.01287 0.01738 0.00000 0.03116 0.03115 2.04402 A11 2.09766 -0.00383 0.00000 0.00070 0.00064 2.09830 A12 2.11294 -0.01936 0.00000 -0.02854 -0.02869 2.08425 A13 2.05642 0.02380 0.00000 0.03081 0.03088 2.08729 A14 1.91188 0.02214 0.00000 0.03836 0.03892 1.95080 A15 1.94293 -0.00863 0.00000 -0.00911 -0.00944 1.93349 A16 1.87769 -0.00562 0.00000 -0.01409 -0.01443 1.86327 A17 1.94238 -0.00581 0.00000 -0.00519 -0.00555 1.93683 A18 1.88757 -0.00353 0.00000 -0.00109 -0.00110 1.88647 A19 1.89936 0.00135 0.00000 -0.00946 -0.00952 1.88983 A20 2.18305 -0.01371 0.00000 -0.03149 -0.03093 2.15211 A21 2.02976 0.00408 0.00000 0.00903 0.00875 2.03851 A22 2.07038 0.00963 0.00000 0.02246 0.02218 2.09255 A23 2.17090 -0.02549 0.00000 -0.04020 -0.04025 2.13066 A24 2.05562 0.01050 0.00000 0.01468 0.01470 2.07032 A25 2.05666 0.01499 0.00000 0.02553 0.02554 2.08221 A26 2.14701 -0.00267 0.00000 0.00804 0.00745 2.15446 A27 2.07131 0.00273 0.00000 -0.00064 -0.00035 2.07095 A28 2.06487 -0.00006 0.00000 -0.00740 -0.00711 2.05777 A29 2.09106 -0.00379 0.00000 -0.00514 -0.00571 2.08535 A30 2.08928 -0.00702 0.00000 -0.01895 -0.01866 2.07062 A31 2.10174 0.01087 0.00000 0.02418 0.02446 2.12620 A32 2.06986 -0.00774 0.00000 -0.01281 -0.01319 2.05667 A33 1.92251 0.03963 0.00000 0.07210 0.07173 1.99424 A34 2.28406 -0.03074 0.00000 -0.05402 -0.05440 2.22967 D1 3.13041 0.00004 0.00000 0.00034 0.00034 3.13075 D2 -1.07997 0.00071 0.00000 0.00241 0.00240 -1.07757 D3 1.05766 -0.00048 0.00000 -0.00127 -0.00127 1.05639 D4 -3.11726 -0.00079 0.00000 -0.00459 -0.00460 -3.12186 D5 0.02116 0.00077 0.00000 0.00448 0.00449 0.02565 D6 0.33114 0.00353 0.00000 0.01265 0.01248 0.34362 D7 -2.61402 -0.00278 0.00000 -0.00864 -0.00848 -2.62251 D8 -2.80759 0.00210 0.00000 0.00447 0.00432 -2.80327 D9 0.53043 -0.00420 0.00000 -0.01682 -0.01664 0.51379 D10 -2.84064 -0.00161 0.00000 -0.01365 -0.01390 -2.85454 D11 1.28682 -0.00388 0.00000 -0.02779 -0.02795 1.25887 D12 -0.79270 0.00298 0.00000 -0.00217 -0.00242 -0.79513 D13 0.11078 -0.00017 0.00000 0.00050 0.00051 0.11128 D14 -2.04495 -0.00245 0.00000 -0.01363 -0.01354 -2.05849 D15 2.15871 0.00442 0.00000 0.01198 0.01199 2.17069 D16 2.83415 0.00509 0.00000 0.02130 0.02109 2.85524 D17 -0.25735 0.00355 0.00000 0.01844 0.01832 -0.23902 D18 -0.11551 0.00181 0.00000 0.00360 0.00350 -0.11201 D19 3.07618 0.00027 0.00000 0.00073 0.00074 3.07692 D20 -0.06240 0.00308 0.00000 0.00468 0.00464 -0.05776 D21 3.07869 0.00341 0.00000 0.01013 0.01014 3.08882 D22 2.09366 0.00369 0.00000 0.01649 0.01649 2.11015 D23 -1.04844 0.00402 0.00000 0.02195 0.02199 -1.02646 D24 -2.10412 -0.00035 0.00000 0.00109 0.00089 -2.10324 D25 1.03696 -0.00002 0.00000 0.00654 0.00638 1.04334 D26 2.72918 0.00654 0.00000 0.00496 0.00508 2.73426 D27 -0.52360 0.01391 0.00000 0.04462 0.04475 -0.47885 D28 0.59091 -0.01171 0.00000 -0.03426 -0.03438 0.55654 D29 -2.66186 -0.00434 0.00000 0.00539 0.00529 -2.65657 D30 -1.48746 -0.00469 0.00000 -0.02375 -0.02377 -1.51123 D31 1.54295 0.00268 0.00000 0.01590 0.01590 1.55885 D32 0.00413 -0.00105 0.00000 -0.00453 -0.00450 -0.00037 D33 -3.13861 -0.00059 0.00000 -0.00012 -0.00008 -3.13869 D34 -3.13694 -0.00139 0.00000 -0.01009 -0.01016 3.13608 D35 0.00350 -0.00093 0.00000 -0.00568 -0.00573 -0.00223 D36 0.00401 0.00019 0.00000 0.00488 0.00495 0.00896 D37 -3.13875 -0.00011 0.00000 0.00153 0.00154 -3.13721 D38 -3.13643 -0.00026 0.00000 0.00048 0.00051 -3.13593 D39 0.00399 -0.00057 0.00000 -0.00288 -0.00291 0.00109 D40 0.05504 -0.00120 0.00000 -0.00504 -0.00506 0.04998 D41 -3.13701 -0.00017 0.00000 -0.00342 -0.00350 -3.14051 D42 -3.08539 -0.00090 0.00000 -0.00170 -0.00168 -3.08707 D43 0.00574 0.00013 0.00000 -0.00008 -0.00011 0.00563 Item Value Threshold Converged? Maximum Force 0.105264 0.000450 NO RMS Force 0.021053 0.000300 NO Maximum Displacement 0.277841 0.001800 NO RMS Displacement 0.072327 0.001200 NO Predicted change in Energy=-4.710967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007499 0.002765 0.104746 2 8 0 0.033084 0.012515 1.521875 3 6 0 1.245305 0.005590 2.079709 4 6 0 1.272429 -0.011282 3.627796 5 6 0 0.013373 -0.474584 4.432466 6 6 0 0.086664 -0.053230 5.874275 7 6 0 1.145519 0.580632 6.404550 8 6 0 2.260316 0.896495 5.656333 9 6 0 2.381524 0.606758 4.327275 10 1 0 3.277628 0.868425 3.760134 11 1 0 3.094014 1.410481 6.147057 12 1 0 1.118344 0.849695 7.464819 13 1 0 -0.777444 -0.291047 6.502362 14 7 0 -0.170004 -1.905320 4.319765 15 8 0 -0.800464 -2.465896 5.191119 16 8 0 0.276231 -2.387555 3.295212 17 1 0 -0.862523 0.025728 3.971657 18 8 0 2.305715 0.016683 1.513165 19 1 0 -1.051246 -0.001283 -0.194264 20 1 0 0.498621 0.907106 -0.292030 21 1 0 0.501859 -0.905734 -0.277838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417393 0.000000 3 C 2.330805 1.334431 0.000000 4 C 3.743277 2.443654 1.548416 0.000000 5 C 4.353970 2.951134 2.698830 1.564406 0.000000 6 C 5.770344 4.353226 3.967951 2.540565 1.503903 7 C 6.427795 5.039919 4.364044 2.841977 2.506861 8 C 6.057562 4.778674 3.823114 2.432065 2.902837 9 C 4.881655 3.706557 2.589199 1.449599 2.605476 10 H 4.980459 4.033540 2.774644 2.193677 3.593197 11 H 6.929485 5.719782 4.683457 3.418517 3.997955 12 H 7.491458 6.098954 5.452343 3.935451 3.488530 13 H 6.452282 5.055131 4.872305 3.541663 2.223409 14 N 4.630192 3.398164 3.266883 2.479278 1.446836 15 O 5.711242 4.505627 4.469260 3.572954 2.281054 16 O 3.995612 2.994023 2.853716 2.598018 2.240959 17 H 3.963642 2.608393 2.832457 2.162784 1.108987 18 O 2.695484 2.272651 1.202317 2.353747 3.744128 19 H 1.100166 2.030049 3.231896 4.472998 4.771169 20 H 1.102934 2.075396 2.644885 4.099665 4.946250 21 H 1.102784 2.074102 2.634626 4.080172 4.755152 6 7 8 9 10 6 C 0.000000 7 C 1.343185 0.000000 8 C 2.382066 1.379265 0.000000 9 C 2.845203 2.417326 1.365663 0.000000 10 H 3.937168 3.409054 2.152041 1.092300 0.000000 11 H 3.355744 2.133445 1.095466 2.113107 2.454575 12 H 2.099873 1.094214 2.139372 3.390992 4.288071 13 H 1.094409 2.113569 3.369570 3.939053 5.030685 14 N 2.431588 3.500984 3.942466 3.580627 4.460159 15 O 2.659823 3.813213 4.570609 4.506937 5.458594 16 O 3.483759 4.385633 4.505160 3.803068 4.452633 17 H 2.127710 3.202987 3.653559 3.314801 4.230335 18 O 4.893706 5.058631 4.235797 2.876309 2.592094 19 H 6.174521 6.979165 6.782473 5.709461 5.927293 20 H 6.254220 6.735670 6.203766 4.997351 4.913696 21 H 6.224761 6.875892 6.446285 5.198831 5.211310 11 12 13 14 15 11 H 0.000000 12 H 2.440134 0.000000 13 H 4.243775 2.412805 0.000000 14 N 4.998735 4.375079 2.781832 0.000000 15 O 5.577372 4.454737 2.539657 1.212841 0.000000 16 O 5.522500 5.345518 3.973838 1.217121 2.181713 17 H 4.722722 4.099383 2.551873 2.080795 2.774731 18 O 4.902759 6.125843 5.873045 4.207171 5.416539 19 H 7.706401 8.005800 6.708482 4.977791 5.927863 20 H 6.960697 7.781778 7.016243 5.442927 6.567320 21 H 7.305026 7.963060 6.927162 4.752739 5.834351 16 17 18 19 20 16 O 0.000000 17 H 2.752866 0.000000 18 O 3.615917 4.010237 0.000000 19 H 4.430906 4.170281 3.766274 0.000000 20 H 4.875710 4.561641 2.705026 1.799116 0.000000 21 H 3.874711 4.559316 2.704153 1.799208 1.812898 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.540901 0.247951 0.712566 2 8 0 2.124467 0.204676 0.741631 3 6 0 1.552713 -0.641019 -0.117789 4 6 0 0.004587 -0.667953 -0.104580 5 6 0 -0.798734 0.530271 0.500646 6 6 0 -2.228318 0.157881 0.782325 7 6 0 -2.751965 -1.040945 0.477767 8 6 0 -2.007726 -2.033651 -0.124741 9 6 0 -0.689224 -1.892577 -0.451366 10 1 0 -0.125036 -2.696565 -0.929292 11 1 0 -2.492758 -2.989219 -0.352070 12 1 0 -3.803503 -1.229092 0.714773 13 1 0 -2.853091 0.921686 1.255603 14 7 0 -0.725928 1.686835 -0.365605 15 8 0 -1.606011 2.516706 -0.277550 16 8 0 0.278823 1.736051 -1.050760 17 1 0 -0.313371 0.786369 1.464331 18 8 0 2.107060 -1.379377 -0.887914 19 1 0 3.851866 0.991373 1.461558 20 1 0 3.958331 -0.738043 0.977202 21 1 0 3.890947 0.561446 -0.285092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1645450 0.6895994 0.4946085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.9765621156 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.99D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004729 0.004597 -0.000666 Ang= -0.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.792267723 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0038 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 -0.002083972 -0.000058179 -0.027215043 2 8 0.013815552 0.000328003 0.035978798 3 6 0.015174126 -0.008358996 0.000221989 4 6 0.006456210 0.025914847 0.022151954 5 6 0.041098501 0.063132471 0.006674143 6 6 -0.017644868 -0.010009927 -0.001800942 7 6 -0.022077470 0.004037923 0.032557890 8 6 0.025761418 0.007949581 0.010538312 9 6 -0.039085818 -0.032621919 -0.068467586 10 1 -0.007435333 -0.000185284 0.000459024 11 1 -0.004550368 -0.002827092 -0.002308008 12 1 0.000404950 -0.001131612 -0.007553949 13 1 0.006126922 -0.003504962 -0.004328825 14 7 -0.016211081 -0.045921073 -0.015874734 15 8 0.010761832 0.007901742 -0.011434207 16 8 -0.003942418 -0.002209861 0.014522194 17 1 0.003227995 -0.004128201 -0.000853630 18 8 -0.014192238 0.001513655 0.003766392 19 1 0.008533056 0.000164903 0.005540602 20 1 -0.002024578 -0.008271468 0.003601063 21 1 -0.002112417 0.008285447 0.003824563 ------------------------------------------------------------------- Cartesian Forces: Max 0.068467586 RMS 0.019294462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067294799 RMS 0.011785479 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.82D-02 DEPred=-4.71D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3811D-01 Trust test= 1.02D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00263 0.00475 0.00990 0.01428 Eigenvalues --- 0.01559 0.01596 0.01609 0.01691 0.01737 Eigenvalues --- 0.02208 0.02712 0.02856 0.02873 0.05064 Eigenvalues --- 0.06518 0.06682 0.10314 0.10727 0.15894 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16070 0.16146 0.19402 0.20940 0.22033 Eigenvalues --- 0.22896 0.24035 0.24542 0.24577 0.25000 Eigenvalues --- 0.25000 0.25000 0.25922 0.29471 0.30778 Eigenvalues --- 0.31975 0.32008 0.32051 0.32279 0.33205 Eigenvalues --- 0.33234 0.33281 0.33548 0.44009 0.45584 Eigenvalues --- 0.52862 0.53715 0.54147 0.58430 0.93514 Eigenvalues --- 0.96222 0.99082 RFO step: Lambda=-1.32066910D-02 EMin= 2.29998003D-03 Quartic linear search produced a step of 1.06196. Iteration 1 RMS(Cart)= 0.12276226 RMS(Int)= 0.00870590 Iteration 2 RMS(Cart)= 0.01531019 RMS(Int)= 0.00094992 Iteration 3 RMS(Cart)= 0.00004473 RMS(Int)= 0.00094903 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00094903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67849 0.01421 0.02233 0.02290 0.04523 2.72371 R2 2.07901 -0.00972 -0.02944 -0.00180 -0.03124 2.04777 R3 2.08424 -0.00897 -0.02615 -0.00379 -0.02994 2.05430 R4 2.08396 -0.00910 -0.02652 -0.00388 -0.03041 2.05355 R5 2.52171 -0.02375 -0.05322 0.00315 -0.05008 2.47163 R6 2.92608 -0.02608 -0.09691 -0.00322 -0.10013 2.82595 R7 2.27205 -0.01428 -0.02121 0.00447 -0.01675 2.25530 R8 2.95630 -0.02658 -0.07299 -0.08021 -0.15241 2.80389 R9 2.73934 -0.06729 -0.18497 -0.09208 -0.27739 2.46196 R10 2.84197 -0.00513 -0.00882 -0.02392 -0.03163 2.81034 R11 2.73412 0.04198 0.09399 0.01382 0.10781 2.84194 R12 2.09568 -0.00406 -0.01284 0.00030 -0.01254 2.08314 R13 2.53825 0.00385 0.00218 0.01292 0.01537 2.55363 R14 2.06813 -0.00656 -0.01952 -0.00090 -0.02042 2.04771 R15 2.60643 0.02944 0.07507 -0.01707 0.05717 2.66360 R16 2.06776 -0.00761 -0.02023 -0.00576 -0.02599 2.04177 R17 2.58073 0.02927 0.05218 0.01881 0.06987 2.65060 R18 2.07013 -0.00583 -0.01720 -0.00107 -0.01828 2.05185 R19 2.06415 -0.00639 -0.02066 0.00244 -0.01822 2.04593 R20 2.29194 -0.01747 -0.02105 -0.00388 -0.02493 2.26701 R21 2.30003 -0.01278 -0.00336 -0.02153 -0.02489 2.27514 A1 1.86412 -0.00352 -0.01891 0.00837 -0.01060 1.85352 A2 1.92410 -0.00022 0.00516 -0.01697 -0.01195 1.91215 A3 1.92243 -0.00080 0.00310 -0.01886 -0.01591 1.90652 A4 1.91109 0.00271 0.00870 0.01364 0.02229 1.93338 A5 1.91143 0.00288 0.00925 0.01414 0.02333 1.93476 A6 1.92951 -0.00105 -0.00748 0.00034 -0.00738 1.92213 A7 2.02007 -0.00453 -0.03045 0.02904 -0.00141 2.01866 A8 2.01963 -0.02136 -0.06429 -0.03033 -0.09552 1.92410 A9 2.21952 0.00684 0.03120 -0.01284 0.01751 2.23703 A10 2.04402 0.01451 0.03308 0.04283 0.07498 2.11900 A11 2.09830 -0.00350 0.00068 -0.00643 -0.00752 2.09078 A12 2.08425 -0.00868 -0.03047 0.01577 -0.01676 2.06749 A13 2.08729 0.01262 0.03279 0.00373 0.03540 2.12270 A14 1.95080 0.01419 0.04133 0.02659 0.06895 2.01975 A15 1.93349 -0.00482 -0.01003 -0.00553 -0.01551 1.91799 A16 1.86327 -0.00317 -0.01532 0.01461 -0.00403 1.85924 A17 1.93683 -0.00468 -0.00590 -0.02015 -0.02762 1.90920 A18 1.88647 -0.00082 -0.00117 0.02946 0.02715 1.91362 A19 1.88983 -0.00098 -0.01011 -0.04512 -0.05530 1.83453 A20 2.15211 -0.00816 -0.03285 -0.01324 -0.04468 2.10743 A21 2.03851 0.00190 0.00929 -0.00138 0.00719 2.04570 A22 2.09255 0.00625 0.02355 0.01464 0.03746 2.13002 A23 2.13066 -0.01533 -0.04274 -0.01784 -0.06120 2.06946 A24 2.07032 0.00818 0.01561 0.02928 0.04513 2.11545 A25 2.08221 0.00715 0.02713 -0.01146 0.01593 2.09814 A26 2.15446 -0.00308 0.00792 -0.01175 -0.00584 2.14862 A27 2.07095 0.00119 -0.00038 -0.00710 -0.00654 2.06441 A28 2.05777 0.00188 -0.00755 0.01879 0.01217 2.06993 A29 2.08535 -0.00001 -0.00607 0.01930 0.01166 2.09701 A30 2.07062 -0.00289 -0.01982 0.01305 -0.00598 2.06465 A31 2.12620 0.00293 0.02598 -0.03236 -0.00565 2.12056 A32 2.05667 -0.00582 -0.01401 -0.01462 -0.02902 2.02765 A33 1.99424 0.01166 0.07617 -0.06910 0.00669 2.00093 A34 2.22967 -0.00553 -0.05777 0.08001 0.02186 2.25153 D1 3.13075 0.00008 0.00036 0.00366 0.00404 3.13478 D2 -1.07757 0.00113 0.00255 0.01562 0.01801 -1.05957 D3 1.05639 -0.00087 -0.00135 -0.00786 -0.00907 1.04732 D4 -3.12186 -0.00091 -0.00489 -0.03486 -0.03904 3.12229 D5 0.02565 0.00090 0.00477 0.03498 0.03904 0.06469 D6 0.34362 0.00256 0.01325 0.05840 0.07065 0.41427 D7 -2.62251 -0.00161 -0.00901 -0.02720 -0.03451 -2.65702 D8 -2.80327 0.00092 0.00459 -0.00430 -0.00141 -2.80468 D9 0.51379 -0.00325 -0.01768 -0.08989 -0.10657 0.40722 D10 -2.85454 -0.00329 -0.01476 -0.15908 -0.17621 -3.03075 D11 1.25887 -0.00401 -0.02968 -0.14821 -0.17914 1.07973 D12 -0.79513 0.00163 -0.00257 -0.09975 -0.10368 -0.89881 D13 0.11128 -0.00125 0.00054 -0.07214 -0.07303 0.03825 D14 -2.05849 -0.00196 -0.01437 -0.06127 -0.07596 -2.13445 D15 2.17069 0.00367 0.01273 -0.01281 -0.00050 2.17019 D16 2.85524 0.00429 0.02239 0.14292 0.16351 3.01875 D17 -0.23902 0.00349 0.01946 0.14387 0.16284 -0.07618 D18 -0.11201 0.00176 0.00372 0.05891 0.06082 -0.05119 D19 3.07692 0.00096 0.00079 0.05987 0.06015 3.13707 D20 -0.05776 0.00274 0.00493 0.06089 0.06550 0.00774 D21 3.08882 0.00298 0.01076 0.05747 0.06885 -3.12551 D22 2.11015 0.00340 0.01751 0.05825 0.07484 2.18499 D23 -1.02646 0.00365 0.02335 0.05483 0.07819 -0.94827 D24 -2.10324 -0.00101 0.00094 0.00968 0.00824 -2.09500 D25 1.04334 -0.00077 0.00678 0.00625 0.01159 1.05493 D26 2.73426 0.00469 0.00540 0.05084 0.05638 2.79063 D27 -0.47885 0.00873 0.04752 0.00364 0.05133 -0.42752 D28 0.55654 -0.00676 -0.03651 0.03511 -0.00121 0.55533 D29 -2.65657 -0.00272 0.00562 -0.01209 -0.00625 -2.66282 D30 -1.51123 -0.00243 -0.02525 0.03869 0.01308 -1.49815 D31 1.55885 0.00161 0.01688 -0.00850 0.00803 1.56688 D32 -0.00037 -0.00133 -0.00478 -0.03235 -0.03681 -0.03719 D33 -3.13869 -0.00072 -0.00008 -0.02306 -0.02208 3.12242 D34 3.13608 -0.00160 -0.01079 -0.02887 -0.04042 3.09566 D35 -0.00223 -0.00099 -0.00609 -0.01958 -0.02569 -0.02792 D36 0.00896 0.00051 0.00526 0.01055 0.01714 0.02611 D37 -3.13721 0.00009 0.00164 -0.00346 -0.00104 -3.13825 D38 -3.13593 -0.00011 0.00054 0.00128 0.00262 -3.13331 D39 0.00109 -0.00053 -0.00309 -0.01273 -0.01557 -0.01449 D40 0.04998 -0.00106 -0.00537 -0.02541 -0.03034 0.01964 D41 -3.14051 -0.00040 -0.00371 -0.02506 -0.02963 3.11304 D42 -3.08707 -0.00064 -0.00178 -0.01144 -0.01205 -3.09912 D43 0.00563 0.00002 -0.00012 -0.01109 -0.01135 -0.00571 Item Value Threshold Converged? Maximum Force 0.067295 0.000450 NO RMS Force 0.011785 0.000300 NO Maximum Displacement 0.422019 0.001800 NO RMS Displacement 0.129079 0.001200 NO Predicted change in Energy=-3.074025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004209 -0.083411 0.241156 2 8 0 0.100032 -0.014535 1.677057 3 6 0 1.316588 -0.016063 2.157343 4 6 0 1.284122 0.085531 3.648963 5 6 0 0.075710 -0.350314 4.391461 6 6 0 0.081773 -0.074861 5.852882 7 6 0 1.132931 0.543402 6.435020 8 6 0 2.243639 0.881064 5.635615 9 6 0 2.298379 0.633193 4.256141 10 1 0 3.154469 0.927137 3.662127 11 1 0 3.086963 1.374864 6.108811 12 1 0 1.137606 0.762904 7.492938 13 1 0 -0.782616 -0.397045 6.421407 14 7 0 -0.165433 -1.816710 4.160787 15 8 0 -0.857454 -2.372587 4.967797 16 8 0 0.301587 -2.247510 3.138144 17 1 0 -0.781622 0.159252 3.921889 18 8 0 2.347170 -0.006517 1.555558 19 1 0 -1.063860 -0.079694 0.014457 20 1 0 0.487768 0.779154 -0.201229 21 1 0 0.462901 -1.000310 -0.108140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441326 0.000000 3 C 2.328264 1.307932 0.000000 4 C 3.647120 2.302280 1.495428 0.000000 5 C 4.159646 2.735201 2.577360 1.483754 0.000000 6 C 5.612391 4.176300 3.896823 2.515676 1.487166 7 C 6.328502 4.900651 4.318015 2.827476 2.468315 8 C 5.923109 4.589916 3.709802 2.345278 2.786419 9 C 4.683539 3.450211 2.406325 1.302811 2.434308 10 H 4.764608 3.762557 2.555739 2.051017 3.412121 11 H 6.790529 5.522013 4.547857 3.311112 3.872102 12 H 7.389745 5.958644 5.395127 3.905950 3.462086 13 H 6.236969 4.840892 4.768023 3.491523 2.204447 14 N 4.288803 3.080133 3.074493 2.445751 1.503888 15 O 5.320665 4.160066 4.263603 3.516818 2.300553 16 O 3.628963 2.676112 2.640370 2.582517 2.284989 17 H 3.769754 2.418012 2.747152 2.085000 1.102349 18 O 2.694911 2.250434 1.193455 2.349657 3.649668 19 H 1.083635 2.030549 3.203521 4.330122 4.531006 20 H 1.087090 2.075630 2.623390 3.992402 4.747451 21 H 1.086694 2.071318 2.613416 3.996159 4.562765 6 7 8 9 10 6 C 0.000000 7 C 1.351320 0.000000 8 C 2.373744 1.409517 0.000000 9 C 2.822102 2.472619 1.402635 0.000000 10 H 3.904468 3.452942 2.174026 1.082657 0.000000 11 H 3.346396 2.148484 1.085794 2.145769 2.488229 12 H 2.122833 1.080460 2.164930 3.441086 4.332416 13 H 1.083602 2.133998 3.377758 3.904138 4.986755 14 N 2.440969 3.525339 3.905986 3.475844 4.335794 15 O 2.635349 3.823266 4.544117 4.415931 5.356162 16 O 3.484038 4.398831 4.449371 3.679069 4.300218 17 H 2.128144 3.182596 3.551067 3.134127 4.018699 18 O 4.858362 5.058255 4.176767 2.775745 2.441531 19 H 5.949765 6.814527 6.592422 5.459372 5.666878 20 H 6.127514 6.671703 6.096082 4.813290 4.696670 21 H 6.044460 6.756104 6.300899 5.008420 5.017420 11 12 13 14 15 11 H 0.000000 12 H 2.467852 0.000000 13 H 4.267437 2.486145 0.000000 14 N 4.955706 4.410845 2.739847 0.000000 15 O 5.559111 4.493096 2.453843 1.199648 0.000000 16 O 5.450208 5.359641 3.921674 1.203950 2.169481 17 H 4.607200 4.098809 2.560675 2.083552 2.740416 18 O 4.815353 6.107990 5.798669 4.046875 5.245119 19 H 7.515732 7.841181 6.420967 4.584371 5.462192 20 H 6.850349 7.721578 6.845190 5.117848 6.201767 21 H 7.153855 7.832021 6.674596 4.391476 5.421403 16 17 18 19 20 16 O 0.000000 17 H 2.753198 0.000000 18 O 3.422139 3.926365 0.000000 19 H 4.039962 3.924892 3.743724 0.000000 20 H 4.510740 4.358409 2.675996 1.786530 0.000000 21 H 3.481364 4.374307 2.702959 1.787054 1.782071 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.378557 0.184553 0.737917 2 8 0 1.938951 0.117479 0.716563 3 6 0 1.424155 -0.734207 -0.132144 4 6 0 -0.068057 -0.724007 -0.034648 5 6 0 -0.763984 0.473930 0.496536 6 6 0 -2.231647 0.334222 0.691749 7 6 0 -2.859595 -0.826917 0.402780 8 6 0 -2.101445 -1.888666 -0.130734 9 6 0 -0.718130 -1.808554 -0.348460 10 1 0 -0.156773 -2.649524 -0.735494 11 1 0 -2.611331 -2.818440 -0.364152 12 1 0 -3.922563 -0.942264 0.558304 13 1 0 -2.766561 1.199827 1.064292 14 7 0 -0.488420 1.659479 -0.386762 15 8 0 -1.260507 2.573691 -0.301594 16 8 0 0.531260 1.585575 -1.022597 17 1 0 -0.283417 0.714748 1.458948 18 8 0 1.995667 -1.502290 -0.844715 19 1 0 3.635398 0.932147 1.479134 20 1 0 3.784056 -0.785964 1.012567 21 1 0 3.738038 0.475354 -0.245502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202938 0.7417856 0.5249133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.3382523170 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.25D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 0.010613 0.012170 0.032297 Ang= 4.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.811765048 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0028 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 -0.000212232 -0.000061777 -0.003767053 2 8 -0.009895400 0.002423475 -0.006589449 3 6 0.005157080 0.002728818 -0.003449465 4 6 -0.043642367 -0.022385503 -0.020126708 5 6 0.010647846 0.018576437 0.011916914 6 6 -0.004782499 -0.001975437 -0.005874928 7 6 0.003102013 0.004702807 0.000865345 8 6 0.000631472 0.002176964 0.010472481 9 6 0.045544421 0.025617823 0.018516016 10 1 0.002641318 0.001285150 0.001675437 11 1 0.000991659 -0.001104930 0.000372384 12 1 0.000291705 0.000203598 0.000882535 13 1 0.000506562 -0.002264025 0.000458524 14 7 -0.011266674 -0.010701825 -0.015186123 15 8 0.001583258 -0.003936485 -0.000376644 16 8 -0.000870688 -0.011816421 0.009768556 17 1 -0.002555363 -0.001300743 0.001068117 18 8 0.001189627 -0.001882553 -0.002088811 19 1 -0.000828513 0.000064707 0.001350725 20 1 0.000945784 0.000445017 0.000067588 21 1 0.000820991 -0.000795097 0.000044561 ------------------------------------------------------------------- Cartesian Forces: Max 0.045544421 RMS 0.011034317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061382715 RMS 0.008073858 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.95D-02 DEPred=-3.07D-02 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8529D+00 Trust test= 6.34D-01 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00262 0.00432 0.00998 0.01365 Eigenvalues --- 0.01573 0.01596 0.01609 0.01682 0.01749 Eigenvalues --- 0.02208 0.02696 0.02857 0.02874 0.04616 Eigenvalues --- 0.06234 0.07243 0.10496 0.10804 0.15629 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16006 Eigenvalues --- 0.16091 0.16763 0.20162 0.21872 0.22046 Eigenvalues --- 0.23297 0.24319 0.24563 0.24930 0.24975 Eigenvalues --- 0.25000 0.25149 0.28681 0.30539 0.31970 Eigenvalues --- 0.31975 0.32046 0.32141 0.33158 0.33233 Eigenvalues --- 0.33247 0.33449 0.37021 0.44240 0.46809 Eigenvalues --- 0.52598 0.53802 0.54744 0.59680 0.93268 Eigenvalues --- 0.96140 0.99162 RFO step: Lambda=-1.30827372D-02 EMin= 2.29165655D-03 Quartic linear search produced a step of -0.21934. Iteration 1 RMS(Cart)= 0.07874991 RMS(Int)= 0.00337115 Iteration 2 RMS(Cart)= 0.00507964 RMS(Int)= 0.00106053 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00106049 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72371 0.00226 -0.00992 0.01921 0.00929 2.73300 R2 2.04777 0.00052 0.00685 -0.01023 -0.00338 2.04440 R3 2.05430 0.00075 0.00657 -0.00920 -0.00263 2.05167 R4 2.05355 0.00101 0.00667 -0.00878 -0.00211 2.05144 R5 2.47163 0.01178 0.01098 -0.00032 0.01067 2.48230 R6 2.82595 0.01414 0.02196 0.00291 0.02487 2.85082 R7 2.25530 0.00207 0.00367 -0.00357 0.00010 2.25541 R8 2.80389 0.00656 0.03343 -0.03939 -0.00603 2.79786 R9 2.46196 0.06138 0.06084 0.05484 0.11574 2.57770 R10 2.81034 -0.00011 0.00694 -0.01413 -0.00732 2.80301 R11 2.84194 0.02838 -0.02365 0.08257 0.05893 2.90086 R12 2.08314 0.00093 0.00275 -0.00250 0.00025 2.08339 R13 2.55363 0.00917 -0.00337 0.01656 0.01313 2.56676 R14 2.04771 0.00051 0.00448 -0.00630 -0.00182 2.04589 R15 2.66360 0.00011 -0.01254 0.02016 0.00769 2.67130 R16 2.04177 0.00091 0.00570 -0.00737 -0.00167 2.04010 R17 2.65060 0.00752 -0.01532 0.03448 0.01928 2.66988 R18 2.05185 0.00043 0.00401 -0.00569 -0.00168 2.05017 R19 2.04593 0.00152 0.00400 -0.00336 0.00063 2.04656 R20 2.26701 0.00066 0.00547 -0.00736 -0.00189 2.26512 R21 2.27514 -0.00441 0.00546 -0.01161 -0.00615 2.26899 A1 1.85352 -0.00197 0.00232 -0.01358 -0.01126 1.84226 A2 1.91215 -0.00026 0.00262 -0.00535 -0.00271 1.90944 A3 1.90652 -0.00031 0.00349 -0.00729 -0.00378 1.90274 A4 1.93338 0.00121 -0.00489 0.01460 0.00971 1.94309 A5 1.93476 0.00106 -0.00512 0.01412 0.00900 1.94376 A6 1.92213 0.00017 0.00162 -0.00329 -0.00164 1.92049 A7 2.01866 -0.00085 0.00031 -0.00398 -0.00367 2.01499 A8 1.92410 0.00738 0.02095 -0.01620 0.00456 1.92866 A9 2.23703 -0.00526 -0.00384 -0.00925 -0.01328 2.22375 A10 2.11900 -0.00212 -0.01645 0.02037 0.00373 2.12273 A11 2.09078 0.00582 0.00165 0.01563 0.01733 2.10811 A12 2.06749 0.00108 0.00368 -0.00263 0.00108 2.06858 A13 2.12270 -0.00692 -0.00777 -0.00887 -0.01652 2.10617 A14 2.01975 -0.00059 -0.01512 0.02727 0.01213 2.03188 A15 1.91799 0.01064 0.00340 0.04902 0.05261 1.97059 A16 1.85924 -0.00139 0.00088 -0.00716 -0.00523 1.85400 A17 1.90920 -0.00752 0.00606 -0.03226 -0.02704 1.88216 A18 1.91362 0.00076 -0.00596 0.00318 -0.00305 1.91057 A19 1.83453 -0.00185 0.01213 -0.04673 -0.03480 1.79973 A20 2.10743 0.00811 0.00980 0.00171 0.01124 2.11867 A21 2.04570 -0.00429 -0.00158 -0.00805 -0.00970 2.03601 A22 2.13002 -0.00382 -0.00822 0.00611 -0.00219 2.12783 A23 2.06946 0.00546 0.01342 -0.00756 0.00583 2.07529 A24 2.11545 -0.00247 -0.00990 0.00970 -0.00033 2.11512 A25 2.09814 -0.00299 -0.00349 -0.00264 -0.00628 2.09186 A26 2.14862 -0.00139 0.00128 -0.00288 -0.00133 2.14729 A27 2.06441 0.00079 0.00143 -0.00145 -0.00015 2.06426 A28 2.06993 0.00060 -0.00267 0.00412 0.00133 2.07126 A29 2.09701 -0.00467 -0.00256 -0.00958 -0.01188 2.08513 A30 2.06465 0.00546 0.00131 0.01671 0.01789 2.08254 A31 2.12056 -0.00077 0.00124 -0.00717 -0.00606 2.11450 A32 2.02765 -0.00416 0.00636 -0.01827 -0.01779 2.00986 A33 2.00093 0.01741 -0.00147 0.05936 0.05201 2.05294 A34 2.25153 -0.01268 -0.00479 -0.02622 -0.03694 2.21459 D1 3.13478 0.00009 -0.00089 0.00629 0.00541 3.14019 D2 -1.05957 0.00025 -0.00395 0.01298 0.00907 -1.05050 D3 1.04732 0.00011 0.00199 0.00112 0.00308 1.05040 D4 3.12229 0.00035 0.00856 -0.02562 -0.01702 3.10527 D5 0.06469 0.00048 -0.00856 0.04323 0.03463 0.09933 D6 0.41427 0.00217 -0.01550 0.16258 0.14754 0.56182 D7 -2.65702 0.00288 0.00757 0.09743 0.10455 -2.55247 D8 -2.80468 0.00183 0.00031 0.09766 0.09842 -2.70626 D9 0.40722 0.00254 0.02337 0.03252 0.05543 0.46265 D10 -3.03075 0.00169 0.03865 -0.08745 -0.04820 -3.07895 D11 1.07973 0.00344 0.03929 -0.10570 -0.06661 1.01312 D12 -0.89881 0.00123 0.02274 -0.07095 -0.04819 -0.94700 D13 0.03825 0.00132 0.01602 -0.01989 -0.00351 0.03474 D14 -2.13445 0.00307 0.01666 -0.03814 -0.02192 -2.15637 D15 2.17019 0.00086 0.00011 -0.00339 -0.00350 2.16669 D16 3.01875 -0.00004 -0.03587 0.09204 0.05597 3.07473 D17 -0.07618 -0.00066 -0.03572 0.09315 0.05716 -0.01902 D18 -0.05119 0.00013 -0.01334 0.02461 0.01160 -0.03959 D19 3.13707 -0.00049 -0.01319 0.02572 0.01279 -3.13333 D20 0.00774 -0.00200 -0.01437 0.02167 0.00728 0.01503 D21 -3.12551 -0.00160 -0.01510 0.05308 0.03785 -3.08766 D22 2.18499 0.00564 -0.01642 0.08169 0.06508 2.25006 D23 -0.94827 0.00603 -0.01715 0.11310 0.09565 -0.85262 D24 -2.09500 -0.00034 -0.00181 0.00959 0.00805 -2.08695 D25 1.05493 0.00005 -0.00254 0.04100 0.03862 1.09355 D26 2.79063 -0.00193 -0.01237 -0.01942 -0.03141 2.75922 D27 -0.42752 0.00454 -0.01126 0.16387 0.15255 -0.27497 D28 0.55533 -0.00342 0.00026 -0.06668 -0.06584 0.48949 D29 -2.66282 0.00305 0.00137 0.11660 0.11813 -2.54470 D30 -1.49815 0.00038 -0.00287 -0.02943 -0.03262 -1.53077 D31 1.56688 0.00685 -0.00176 0.15385 0.15135 1.71823 D32 -0.03719 0.00045 0.00807 -0.02775 -0.01982 -0.05701 D33 3.12242 0.00070 0.00484 0.00343 0.00815 3.13057 D34 3.09566 0.00004 0.00887 -0.06077 -0.05205 3.04362 D35 -0.02792 0.00028 0.00563 -0.02959 -0.02407 -0.05199 D36 0.02611 0.00070 -0.00376 0.03164 0.02772 0.05383 D37 -3.13825 0.00063 0.00023 0.02095 0.02108 -3.11718 D38 -3.13331 0.00046 -0.00057 0.00091 0.00019 -3.13312 D39 -0.01449 0.00040 0.00342 -0.00978 -0.00646 -0.02094 D40 0.01964 -0.00126 0.00665 -0.03062 -0.02401 -0.00437 D41 3.11304 -0.00046 0.00650 -0.03112 -0.02457 3.08847 D42 -3.09912 -0.00120 0.00264 -0.01982 -0.01732 -3.11644 D43 -0.00571 -0.00039 0.00249 -0.02032 -0.01788 -0.02360 Item Value Threshold Converged? Maximum Force 0.061383 0.000450 NO RMS Force 0.008074 0.000300 NO Maximum Displacement 0.311448 0.001800 NO RMS Displacement 0.080556 0.001200 NO Predicted change in Energy=-9.138560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012868 -0.031502 0.175523 2 8 0 0.088612 0.049466 1.617509 3 6 0 1.295055 -0.056313 2.126224 4 6 0 1.250856 0.093686 3.626687 5 6 0 0.075564 -0.367442 4.400068 6 6 0 0.098482 -0.098578 5.858608 7 6 0 1.138121 0.552587 6.441729 8 6 0 2.248278 0.917602 5.646401 9 6 0 2.304127 0.693268 4.252606 10 1 0 3.149264 1.029085 3.664522 11 1 0 3.082969 1.416744 6.127195 12 1 0 1.146733 0.755445 7.502038 13 1 0 -0.734478 -0.479486 6.435839 14 7 0 -0.221971 -1.860275 4.201662 15 8 0 -0.864816 -2.372087 5.074334 16 8 0 0.296686 -2.412321 3.270044 17 1 0 -0.802102 0.124641 3.949482 18 8 0 2.329241 -0.116119 1.533479 19 1 0 -1.036611 0.071529 -0.066081 20 1 0 0.599447 0.770483 -0.262065 21 1 0 0.400118 -0.993470 -0.145617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446242 0.000000 3 C 2.334492 1.313578 0.000000 4 C 3.668626 2.321543 1.508590 0.000000 5 C 4.238345 2.813649 2.598909 1.480564 0.000000 6 C 5.684125 4.243694 3.919728 2.519207 1.483290 7 C 6.393175 4.962630 4.361075 2.854428 2.478681 8 C 5.985680 4.652934 3.774757 2.398527 2.815204 9 C 4.732628 3.502389 2.470142 1.364058 2.472518 10 H 4.809879 3.810185 2.642450 2.116685 3.455278 11 H 6.851666 5.583269 4.623235 3.370409 3.900099 12 H 7.455384 6.020441 5.438780 3.932825 3.468500 13 H 6.320662 4.916663 4.782349 3.487321 2.193874 14 N 4.428245 3.228223 3.140556 2.513519 1.535071 15 O 5.499729 4.326961 4.326570 3.556935 2.314638 16 O 3.914704 2.972299 2.802827 2.705126 2.346781 17 H 3.864107 2.497424 2.784795 2.078411 1.102484 18 O 2.686408 2.248310 1.193509 2.363991 3.655073 19 H 1.081848 2.025114 3.203001 4.343907 4.623431 20 H 1.085697 2.076924 2.621333 4.000598 4.827506 21 H 1.085576 2.072043 2.615422 4.016956 4.600054 6 7 8 9 10 6 C 0.000000 7 C 1.358269 0.000000 8 C 2.387316 1.413589 0.000000 9 C 2.840974 2.484275 1.412837 0.000000 10 H 3.923380 3.461882 2.179919 1.082992 0.000000 11 H 3.357901 2.151309 1.084902 2.155016 2.493878 12 H 2.128156 1.079574 2.164044 3.449962 4.337227 13 H 1.082640 2.138185 3.387020 3.921094 5.003942 14 N 2.439618 3.562254 3.988233 3.592263 4.472376 15 O 2.590728 3.799374 4.565159 4.484846 5.446869 16 O 3.477550 4.422474 4.532568 3.826217 4.487326 17 H 2.122648 3.187302 3.579545 3.172362 4.063559 18 O 4.866553 5.094787 4.241611 2.837145 2.554462 19 H 6.034841 6.878406 6.643703 5.495285 5.688222 20 H 6.202328 6.728930 6.135981 4.826402 4.688980 21 H 6.078036 6.806472 6.373018 5.080817 5.115241 11 12 13 14 15 11 H 0.000000 12 H 2.465060 0.000000 13 H 4.273622 2.490138 0.000000 14 N 5.036780 4.428072 2.675964 0.000000 15 O 5.572141 4.440893 2.335085 1.198648 0.000000 16 O 5.530680 5.354166 3.849858 1.200696 2.146198 17 H 4.637428 4.100795 2.559592 2.083276 2.739138 18 O 4.901020 6.146678 5.792370 4.082887 5.275325 19 H 7.558916 7.906400 6.532217 4.754906 5.694264 20 H 6.885359 7.783383 6.942888 5.245996 6.363723 21 H 7.235674 7.880530 6.698287 4.476291 5.545136 16 17 18 19 20 16 O 0.000000 17 H 2.846954 0.000000 18 O 3.524129 3.962367 0.000000 19 H 4.367713 4.022756 3.731322 0.000000 20 H 4.764210 4.485374 2.646172 1.789869 0.000000 21 H 3.700078 4.411955 2.703816 1.790179 1.778994 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.451633 0.190474 0.751108 2 8 0 2.008486 0.096960 0.765179 3 6 0 1.482979 -0.663614 -0.168017 4 6 0 -0.017135 -0.722084 -0.019417 5 6 0 -0.772379 0.437911 0.506023 6 6 0 -2.231875 0.246994 0.689254 7 6 0 -2.831615 -0.938000 0.404657 8 6 0 -2.053220 -1.983985 -0.141465 9 6 0 -0.659712 -1.879162 -0.349446 10 1 0 -0.084686 -2.716707 -0.724592 11 1 0 -2.547287 -2.918292 -0.386376 12 1 0 -3.892527 -1.076468 0.548789 13 1 0 -2.796091 1.108181 1.024106 14 7 0 -0.565410 1.711781 -0.325158 15 8 0 -1.427358 2.537465 -0.215384 16 8 0 0.360345 1.733563 -1.089471 17 1 0 -0.310797 0.693116 1.474157 18 8 0 2.061132 -1.350050 -0.954788 19 1 0 3.707832 0.846625 1.572218 20 1 0 3.878496 -0.798386 0.887788 21 1 0 3.770038 0.604750 -0.200453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1784654 0.7162931 0.5103341 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.1540402150 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.43D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.014970 -0.005525 -0.017792 Ang= -2.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.816860468 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0033 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 0.000488447 -0.000189317 0.000316540 2 8 -0.006662694 -0.004374905 0.000058898 3 6 0.003879818 0.011146862 -0.001551744 4 6 0.007964857 -0.005308549 0.003614129 5 6 0.003324689 0.010502692 0.003994911 6 6 0.001456724 0.001084609 -0.001270366 7 6 0.001217578 0.001029210 -0.005347829 8 6 -0.005046647 0.000494937 -0.001806080 9 6 -0.006774202 0.000984308 -0.000386478 10 1 0.000825464 -0.000972317 0.000188167 11 1 0.001764761 -0.001317624 0.000144160 12 1 -0.000342020 0.000087267 0.001494079 13 1 -0.000114027 -0.000279181 0.000812767 14 7 0.013191352 -0.020738259 0.003888216 15 8 -0.009758099 0.001686733 -0.001666567 16 8 -0.003267478 0.008635250 -0.004011865 17 1 -0.002608646 0.002057310 0.000780598 18 8 0.000560941 -0.004481894 0.001735411 19 1 -0.001506411 0.000223286 -0.000110527 20 1 0.000907904 0.001206614 -0.000364871 21 1 0.000497688 -0.001477029 -0.000511547 ------------------------------------------------------------------- Cartesian Forces: Max 0.020738259 RMS 0.004769590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010320391 RMS 0.002938502 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.10D-03 DEPred=-9.14D-03 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.4270D+00 1.2825D+00 Trust test= 5.58D-01 RLast= 4.28D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00253 0.00420 0.01058 0.01354 Eigenvalues --- 0.01566 0.01590 0.01608 0.01641 0.02207 Eigenvalues --- 0.02470 0.02795 0.02858 0.02865 0.04349 Eigenvalues --- 0.06034 0.07387 0.10544 0.10868 0.15708 Eigenvalues --- 0.15978 0.15987 0.15995 0.15999 0.16000 Eigenvalues --- 0.16092 0.17777 0.20214 0.21861 0.22046 Eigenvalues --- 0.23235 0.24306 0.24585 0.24933 0.24972 Eigenvalues --- 0.24998 0.25164 0.29489 0.30383 0.31974 Eigenvalues --- 0.31980 0.32039 0.32294 0.33176 0.33233 Eigenvalues --- 0.33257 0.33535 0.37259 0.44654 0.45782 Eigenvalues --- 0.52802 0.53567 0.54619 0.58929 0.93306 Eigenvalues --- 0.96071 0.99089 RFO step: Lambda=-7.56308254D-03 EMin= 2.44060523D-03 Quartic linear search produced a step of -0.26425. Iteration 1 RMS(Cart)= 0.14159310 RMS(Int)= 0.00878457 Iteration 2 RMS(Cart)= 0.01606469 RMS(Int)= 0.00280319 Iteration 3 RMS(Cart)= 0.00023856 RMS(Int)= 0.00280106 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00280106 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00280106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73300 0.00066 -0.00245 0.00630 0.00385 2.73685 R2 2.04440 0.00151 0.00089 0.00142 0.00231 2.04671 R3 2.05167 0.00152 0.00070 0.00220 0.00289 2.05456 R4 2.05144 0.00164 0.00056 0.00291 0.00347 2.05491 R5 2.48230 0.00563 -0.00282 0.01727 0.01445 2.49675 R6 2.85082 0.00017 -0.00657 0.02307 0.01650 2.86732 R7 2.25541 -0.00015 -0.00003 -0.00012 -0.00014 2.25526 R8 2.79786 -0.00153 0.00159 -0.00025 0.00137 2.79923 R9 2.57770 -0.00700 -0.03058 0.08852 0.05800 2.63570 R10 2.80301 -0.00243 0.00194 -0.00919 -0.00730 2.79571 R11 2.90086 0.01032 -0.01557 0.06227 0.04669 2.94756 R12 2.08339 0.00268 -0.00007 0.00656 0.00649 2.08988 R13 2.56676 -0.00185 -0.00347 0.00717 0.00363 2.57039 R14 2.04589 0.00062 0.00048 0.00033 0.00081 2.04671 R15 2.67130 -0.00289 -0.00203 0.00268 0.00063 2.67192 R16 2.04010 0.00148 0.00044 0.00281 0.00325 2.04335 R17 2.66988 -0.00322 -0.00509 0.00918 0.00413 2.67400 R18 2.05017 0.00082 0.00045 0.00085 0.00130 2.05147 R19 2.04656 0.00024 -0.00017 0.00122 0.00106 2.04761 R20 2.26512 0.00330 0.00050 0.00169 0.00219 2.26731 R21 2.26899 -0.00227 0.00162 -0.00494 -0.00332 2.26567 A1 1.84226 -0.00033 0.00298 -0.01092 -0.00794 1.83432 A2 1.90944 -0.00038 0.00072 -0.00235 -0.00163 1.90781 A3 1.90274 0.00020 0.00100 -0.00022 0.00078 1.90352 A4 1.94309 0.00020 -0.00257 0.00678 0.00421 1.94730 A5 1.94376 0.00011 -0.00238 0.00607 0.00370 1.94746 A6 1.92049 0.00018 0.00043 -0.00001 0.00042 1.92091 A7 2.01499 -0.00094 0.00097 -0.00774 -0.00677 2.00821 A8 1.92866 0.00000 -0.00120 0.01953 0.00569 1.93435 A9 2.22375 0.00231 0.00351 0.00902 -0.00024 2.22351 A10 2.12273 -0.00148 -0.00098 0.00507 -0.00853 2.11420 A11 2.10811 -0.00343 -0.00458 0.00389 -0.00124 2.10687 A12 2.06858 0.00238 -0.00029 0.00667 0.00581 2.07439 A13 2.10617 0.00103 0.00437 -0.01173 -0.00765 2.09852 A14 2.03188 0.00024 -0.00320 0.01047 0.00701 2.03889 A15 1.97059 -0.00656 -0.01390 0.01863 0.00421 1.97480 A16 1.85400 0.00135 0.00138 -0.00577 -0.00445 1.84956 A17 1.88216 0.00732 0.00715 0.01594 0.02313 1.90530 A18 1.91057 -0.00182 0.00081 -0.01654 -0.01541 1.89516 A19 1.79973 -0.00087 0.00920 -0.02985 -0.02047 1.77926 A20 2.11867 -0.00192 -0.00297 0.00447 0.00146 2.12013 A21 2.03601 0.00152 0.00256 -0.00185 0.00075 2.03675 A22 2.12783 0.00040 0.00058 -0.00243 -0.00181 2.12602 A23 2.07529 0.00042 -0.00154 0.00807 0.00652 2.08181 A24 2.11512 -0.00064 0.00009 -0.00573 -0.00564 2.10948 A25 2.09186 0.00018 0.00166 -0.00315 -0.00148 2.09039 A26 2.14729 0.00069 0.00035 0.00157 0.00189 2.14919 A27 2.06426 0.00032 0.00004 0.00304 0.00292 2.06718 A28 2.07126 -0.00099 -0.00035 -0.00394 -0.00445 2.06681 A29 2.08513 -0.00050 0.00314 -0.01234 -0.00925 2.07587 A30 2.08254 0.00046 -0.00473 0.01568 0.01061 2.09315 A31 2.11450 0.00006 0.00160 -0.00162 -0.00036 2.11414 A32 2.00986 0.00406 0.00470 0.00624 0.00132 2.01118 A33 2.05294 -0.00943 -0.01374 0.02657 0.00320 2.05614 A34 2.21459 0.00647 0.00976 -0.00998 -0.00998 2.20462 D1 3.14019 0.00018 -0.00143 0.00627 0.00484 -3.13815 D2 -1.05050 0.00002 -0.00240 0.00688 0.00449 -1.04601 D3 1.05040 0.00013 -0.00081 0.00531 0.00449 1.05489 D4 3.10527 0.00344 0.00450 0.14807 0.15237 -3.02555 D5 0.09933 -0.00333 -0.00915 -0.13435 -0.14330 -0.04397 D6 0.56182 -0.00448 -0.03899 -0.19133 -0.22963 0.33219 D7 -2.55247 -0.00372 -0.02763 -0.14196 -0.16860 -2.72106 D8 -2.70626 0.00216 -0.02601 0.07228 0.04528 -2.66098 D9 0.46265 0.00293 -0.01465 0.12165 0.10631 0.56895 D10 -3.07895 0.00038 0.01274 0.00612 0.01860 -3.06035 D11 1.01312 -0.00423 0.01760 -0.04263 -0.02502 0.98810 D12 -0.94700 -0.00077 0.01273 -0.01287 -0.00019 -0.94719 D13 0.03474 -0.00038 0.00093 -0.04402 -0.04306 -0.00832 D14 -2.15637 -0.00499 0.00579 -0.09277 -0.08668 -2.24305 D15 2.16669 -0.00153 0.00093 -0.06300 -0.06185 2.10485 D16 3.07473 -0.00104 -0.01479 -0.01292 -0.02762 3.04711 D17 -0.01902 -0.00143 -0.01510 -0.05353 -0.06870 -0.08771 D18 -0.03959 -0.00021 -0.00307 0.03614 0.03301 -0.00658 D19 -3.13333 -0.00060 -0.00338 -0.00447 -0.00807 -3.14140 D20 0.01503 0.00096 -0.00192 0.03582 0.03394 0.04897 D21 -3.08766 0.00090 -0.01000 0.03035 0.02039 -3.06727 D22 2.25006 -0.00138 -0.01720 0.08381 0.06688 2.31694 D23 -0.85262 -0.00144 -0.02527 0.07834 0.05333 -0.79930 D24 -2.08695 0.00044 -0.00213 0.04904 0.04696 -2.03999 D25 1.09355 0.00037 -0.01020 0.04358 0.03341 1.12695 D26 2.75922 0.00724 0.00830 0.17708 0.18492 2.94414 D27 -0.27497 -0.00335 -0.04031 -0.03302 -0.07283 -0.34780 D28 0.48949 0.00598 0.01740 0.13556 0.15223 0.64172 D29 -2.54470 -0.00461 -0.03121 -0.07455 -0.10552 -2.65022 D30 -1.53077 0.00541 0.00862 0.16165 0.17002 -1.36075 D31 1.71823 -0.00518 -0.03999 -0.04845 -0.08773 1.63049 D32 -0.05701 -0.00086 0.00524 -0.02063 -0.01516 -0.07217 D33 3.13057 -0.00001 -0.00215 -0.00002 -0.00211 3.12846 D34 3.04362 -0.00077 0.01375 -0.01485 -0.00085 3.04277 D35 -0.05199 0.00008 0.00636 0.00576 0.01220 -0.03979 D36 0.05383 0.00031 -0.00733 0.01048 0.00315 0.05698 D37 -3.11718 0.00149 -0.00557 0.03761 0.03199 -3.08519 D38 -3.13312 -0.00056 -0.00005 -0.00992 -0.00987 3.14019 D39 -0.02094 0.00062 0.00171 0.01721 0.01897 -0.00197 D40 -0.00437 0.00029 0.00635 -0.01860 -0.01237 -0.01674 D41 3.08847 0.00070 0.00649 0.02325 0.02952 3.11800 D42 -3.11644 -0.00091 0.00458 -0.04595 -0.04132 3.12542 D43 -0.02360 -0.00050 0.00473 -0.00410 0.00057 -0.02302 Item Value Threshold Converged? Maximum Force 0.010320 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.616625 0.001800 NO RMS Displacement 0.148888 0.001200 NO Predicted change in Energy=-5.271612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009259 -0.193610 0.212599 2 8 0 0.075353 0.012454 1.643643 3 6 0 1.302216 0.120223 2.121998 4 6 0 1.287698 0.169271 3.638457 5 6 0 0.111025 -0.310448 4.399728 6 6 0 0.144760 -0.125624 5.867175 7 6 0 1.181137 0.507636 6.479567 8 6 0 2.291175 0.922248 5.708151 9 6 0 2.356003 0.771680 4.302659 10 1 0 3.214171 1.120933 3.740831 11 1 0 3.133885 1.378402 6.218316 12 1 0 1.189912 0.647978 7.551681 13 1 0 -0.683132 -0.540325 6.429010 14 7 0 -0.265720 -1.789550 4.078426 15 8 0 -1.070475 -2.284569 4.817930 16 8 0 0.139740 -2.259869 3.052821 17 1 0 -0.758430 0.240286 3.995012 18 8 0 2.326829 0.025459 1.517454 19 1 0 -1.069206 -0.254775 -0.001442 20 1 0 0.454173 0.646031 -0.299552 21 1 0 0.504588 -1.116887 -0.044279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448277 0.000000 3 C 2.337576 1.321224 0.000000 4 C 3.681071 2.339585 1.517322 0.000000 5 C 4.190485 2.775165 2.606236 1.481291 0.000000 6 C 5.657082 4.226359 3.927658 2.521994 1.479426 7 C 6.417450 4.985391 4.376431 2.863171 2.477929 8 C 6.061207 4.717820 3.805493 2.420242 2.825698 9 C 4.822326 3.584432 2.508016 1.394752 2.494063 10 H 4.956505 3.934350 2.697705 2.151149 3.480304 11 H 6.958391 5.669927 4.660241 3.395007 3.911159 12 H 7.483876 6.045746 5.456427 3.943607 3.466610 13 H 6.262434 4.876536 4.788349 3.489252 2.191236 14 N 4.190157 3.048232 3.151708 2.538436 1.559780 15 O 5.167917 4.082320 4.322122 3.601870 2.338373 16 O 3.515464 2.674580 2.807600 2.749818 2.369646 17 H 3.880228 2.505203 2.787267 2.078176 1.105918 18 O 2.684761 2.255047 1.193434 2.366248 3.651044 19 H 1.083071 2.021813 3.205193 4.357026 4.557009 20 H 1.087227 2.078685 2.619076 4.053392 4.807893 21 H 1.087413 2.075749 2.619047 3.978695 4.533700 6 7 8 9 10 6 C 0.000000 7 C 1.360191 0.000000 8 C 2.393830 1.413919 0.000000 9 C 2.853500 2.487761 1.415020 0.000000 10 H 3.936563 3.465549 2.182143 1.083550 0.000000 11 H 3.364559 2.153998 1.085589 2.154752 2.492121 12 H 2.127995 1.081296 2.164857 3.454159 4.340955 13 H 1.083070 2.139224 3.391940 3.934344 5.017475 14 N 2.477250 3.624353 4.067870 3.672003 4.549123 15 O 2.690493 3.953126 4.730419 4.620272 5.578152 16 O 3.532084 4.526166 4.669617 3.957802 4.621180 17 H 2.110601 3.163290 3.563707 3.174384 4.076973 18 O 4.868709 5.115434 4.285726 2.883585 2.632650 19 H 5.994252 6.902810 6.728818 5.595619 5.851880 20 H 6.222517 6.819390 6.288352 4.981274 4.916078 21 H 6.004779 6.757023 6.359279 5.088250 5.164953 11 12 13 14 15 11 H 0.000000 12 H 2.467876 0.000000 13 H 4.277326 2.486110 0.000000 14 N 5.115893 4.485968 2.694447 0.000000 15 O 5.749354 4.602453 2.405827 1.199809 0.000000 16 O 5.676466 5.458770 3.877190 1.198942 2.140290 17 H 4.624770 4.075799 2.557219 2.090444 2.673848 18 O 4.957812 6.171872 5.788209 4.071135 5.269824 19 H 7.682358 7.935253 6.448357 4.432431 5.229380 20 H 7.085184 7.885631 6.926359 5.061323 6.091108 21 H 7.236005 7.828348 6.606556 4.247652 5.242651 16 17 18 19 20 16 O 0.000000 17 H 2.818725 0.000000 18 O 3.516167 3.962735 0.000000 19 H 3.848438 4.038974 3.730768 0.000000 20 H 4.447643 4.480884 2.682063 1.794716 0.000000 21 H 3.321378 4.444436 2.657918 1.794965 1.782017 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.397492 0.056607 0.629879 2 8 0 1.952958 0.005324 0.720421 3 6 0 1.377215 -0.914198 -0.033658 4 6 0 -0.133412 -0.778212 0.008527 5 6 0 -0.767254 0.484964 0.452211 6 6 0 -2.242627 0.488997 0.561562 7 6 0 -2.975538 -0.631634 0.322503 8 6 0 -2.321870 -1.803255 -0.123805 9 6 0 -0.918006 -1.895963 -0.274984 10 1 0 -0.449106 -2.817496 -0.599006 11 1 0 -2.925697 -2.673566 -0.361407 12 1 0 -4.052636 -0.620665 0.417061 13 1 0 -2.709055 1.432532 0.816956 14 7 0 -0.311946 1.724204 -0.378387 15 8 0 -0.950973 2.723552 -0.198140 16 8 0 0.711748 1.637807 -0.996488 17 1 0 -0.339442 0.706861 1.447597 18 8 0 1.908351 -1.662446 -0.796745 19 1 0 3.694441 0.850304 1.304349 20 1 0 3.811018 -0.901872 0.933817 21 1 0 3.681435 0.276748 -0.396464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1664917 0.7380603 0.5027375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.5243236098 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.47D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998349 0.016701 0.008103 0.054366 Ang= 6.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.814622662 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0036 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 0.000238458 0.000575223 0.001548793 2 8 0.002697705 0.011758374 -0.000587735 3 6 -0.003920163 -0.025817516 0.003353669 4 6 0.021944447 0.020260954 0.010161724 5 6 0.010165460 0.001816230 0.005029364 6 6 0.003415548 -0.000063002 -0.001399014 7 6 -0.000208341 0.000399498 -0.004227158 8 6 -0.002897772 -0.002388868 -0.006021357 9 6 -0.024744701 -0.013416711 -0.006684272 10 1 -0.001019062 0.000025800 -0.000918301 11 1 0.000428816 -0.000217038 -0.000206138 12 1 -0.000311929 0.000221553 0.000273209 13 1 -0.000359548 -0.001436456 0.000593990 14 7 -0.021626165 -0.008169596 -0.017440644 15 8 0.004488826 0.004188280 0.008850677 16 8 0.012075578 0.003931459 0.007824281 17 1 -0.001255698 -0.000677349 0.000002449 18 8 0.001488527 0.009396321 0.000708172 19 1 -0.000513219 0.000019096 -0.000800833 20 1 -0.000221947 0.000360465 -0.000492468 21 1 0.000135182 -0.000766720 0.000431593 ------------------------------------------------------------------- Cartesian Forces: Max 0.025817516 RMS 0.008131212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031691575 RMS 0.004603791 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.24D-03 DEPred=-5.27D-03 R=-4.25D-01 Trust test=-4.25D-01 RLast= 5.43D-01 DXMaxT set to 6.41D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59916. Iteration 1 RMS(Cart)= 0.08892802 RMS(Int)= 0.00312751 Iteration 2 RMS(Cart)= 0.00502257 RMS(Int)= 0.00070882 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00070874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73685 -0.00068 -0.00230 0.00000 -0.00230 2.73454 R2 2.04671 0.00066 -0.00139 0.00000 -0.00139 2.04532 R3 2.05456 0.00041 -0.00173 0.00000 -0.00173 2.05283 R4 2.05491 0.00061 -0.00208 0.00000 -0.00208 2.05283 R5 2.49675 -0.00317 -0.00866 0.00000 -0.00866 2.48809 R6 2.86732 -0.00402 -0.00989 0.00000 -0.00989 2.85744 R7 2.25526 0.00017 0.00009 0.00000 0.00009 2.25535 R8 2.79923 -0.00140 -0.00082 0.00000 -0.00083 2.79840 R9 2.63570 -0.03169 -0.03475 0.00000 -0.03477 2.60093 R10 2.79571 -0.00443 0.00438 0.00000 0.00439 2.80010 R11 2.94756 0.00143 -0.02798 0.00000 -0.02798 2.91958 R12 2.08988 0.00065 -0.00389 0.00000 -0.00389 2.08599 R13 2.57039 -0.00539 -0.00218 0.00000 -0.00216 2.56823 R14 2.04671 0.00113 -0.00049 0.00000 -0.00049 2.04622 R15 2.67192 -0.00391 -0.00037 0.00000 -0.00037 2.67156 R16 2.04335 0.00030 -0.00195 0.00000 -0.00195 2.04140 R17 2.67400 -0.00699 -0.00247 0.00000 -0.00248 2.67152 R18 2.05147 0.00015 -0.00078 0.00000 -0.00078 2.05069 R19 2.04761 -0.00032 -0.00063 0.00000 -0.00063 2.04698 R20 2.26731 0.00072 -0.00131 0.00000 -0.00131 2.26600 R21 2.26567 -0.00415 0.00199 0.00000 0.00199 2.26766 A1 1.83432 0.00098 0.00476 0.00000 0.00476 1.83908 A2 1.90781 0.00058 0.00098 0.00000 0.00098 1.90879 A3 1.90352 -0.00107 -0.00047 0.00000 -0.00047 1.90305 A4 1.94730 -0.00061 -0.00252 0.00000 -0.00252 1.94478 A5 1.94746 -0.00021 -0.00222 0.00000 -0.00221 1.94524 A6 1.92091 0.00034 -0.00025 0.00000 -0.00025 1.92066 A7 2.00821 -0.00007 0.00406 0.00000 0.00406 2.01227 A8 1.93435 0.00278 -0.00341 0.00000 -0.00036 1.93399 A9 2.22351 0.00198 0.00014 0.00000 0.00319 2.22670 A10 2.11420 -0.00266 0.00511 0.00000 0.00816 2.12236 A11 2.10687 0.00293 0.00074 0.00000 0.00090 2.10777 A12 2.07439 -0.00417 -0.00348 0.00000 -0.00333 2.07106 A13 2.09852 0.00125 0.00458 0.00000 0.00466 2.10318 A14 2.03889 0.00052 -0.00420 0.00000 -0.00415 2.03475 A15 1.97480 0.00266 -0.00252 0.00000 -0.00241 1.97239 A16 1.84956 -0.00063 0.00267 0.00000 0.00265 1.85221 A17 1.90530 -0.00362 -0.01386 0.00000 -0.01381 1.89149 A18 1.89516 0.00092 0.00923 0.00000 0.00919 1.90435 A19 1.77926 0.00022 0.01226 0.00000 0.01223 1.79149 A20 2.12013 -0.00367 -0.00087 0.00000 -0.00086 2.11927 A21 2.03675 0.00172 -0.00045 0.00000 -0.00044 2.03631 A22 2.12602 0.00194 0.00109 0.00000 0.00109 2.12710 A23 2.08181 -0.00254 -0.00391 0.00000 -0.00390 2.07792 A24 2.10948 0.00106 0.00338 0.00000 0.00338 2.11286 A25 2.09039 0.00147 0.00088 0.00000 0.00089 2.09127 A26 2.14919 0.00082 -0.00113 0.00000 -0.00113 2.14806 A27 2.06718 -0.00004 -0.00175 0.00000 -0.00171 2.06547 A28 2.06681 -0.00078 0.00267 0.00000 0.00270 2.06952 A29 2.07587 0.00359 0.00554 0.00000 0.00555 2.08143 A30 2.09315 -0.00303 -0.00636 0.00000 -0.00627 2.08688 A31 2.11414 -0.00056 0.00022 0.00000 0.00030 2.11444 A32 2.01118 -0.00612 -0.00079 0.00000 0.00187 2.01305 A33 2.05614 -0.00430 -0.00192 0.00000 0.00074 2.05688 A34 2.20462 0.01206 0.00598 0.00000 0.00864 2.21325 D1 -3.13815 -0.00006 -0.00290 0.00000 -0.00290 -3.14105 D2 -1.04601 0.00007 -0.00269 0.00000 -0.00269 -1.04870 D3 1.05489 0.00019 -0.00269 0.00000 -0.00269 1.05220 D4 -3.02555 -0.00676 -0.09129 0.00000 -0.09143 -3.11697 D5 -0.04397 0.00796 0.08586 0.00000 0.08599 0.04202 D6 0.33219 0.00945 0.13758 0.00000 0.13756 0.46975 D7 -2.72106 0.00926 0.10102 0.00000 0.10095 -2.62012 D8 -2.66098 -0.00466 -0.02713 0.00000 -0.02706 -2.68804 D9 0.56895 -0.00484 -0.06370 0.00000 -0.06367 0.50528 D10 -3.06035 0.00029 -0.01114 0.00000 -0.01109 -3.07144 D11 0.98810 0.00248 0.01499 0.00000 0.01502 1.00312 D12 -0.94719 0.00133 0.00011 0.00000 0.00014 -0.94705 D13 -0.00832 0.00021 0.02580 0.00000 0.02579 0.01747 D14 -2.24305 0.00240 0.05193 0.00000 0.05190 -2.19115 D15 2.10485 0.00125 0.03706 0.00000 0.03702 2.14187 D16 3.04711 -0.00004 0.01655 0.00000 0.01656 3.06367 D17 -0.08771 0.00030 0.04116 0.00000 0.04120 -0.04652 D18 -0.00658 -0.00031 -0.01978 0.00000 -0.01976 -0.02634 D19 -3.14140 0.00003 0.00484 0.00000 0.00488 -3.13652 D20 0.04897 0.00012 -0.02034 0.00000 -0.02035 0.02862 D21 -3.06727 0.00029 -0.01222 0.00000 -0.01223 -3.07950 D22 2.31694 0.00093 -0.04007 0.00000 -0.04011 2.27683 D23 -0.79930 0.00110 -0.03195 0.00000 -0.03199 -0.83129 D24 -2.03999 -0.00012 -0.02814 0.00000 -0.02813 -2.06813 D25 1.12695 0.00004 -0.02002 0.00000 -0.02002 1.10694 D26 2.94414 -0.00459 -0.11080 0.00000 -0.11081 2.83333 D27 -0.34780 0.00746 0.04364 0.00000 0.04363 -0.30417 D28 0.64172 -0.00437 -0.09121 0.00000 -0.09118 0.55054 D29 -2.65022 0.00768 0.06322 0.00000 0.06326 -2.58696 D30 -1.36075 -0.00409 -0.10187 0.00000 -0.10189 -1.46264 D31 1.63049 0.00796 0.05257 0.00000 0.05256 1.68305 D32 -0.07217 -0.00023 0.00908 0.00000 0.00903 -0.06314 D33 3.12846 -0.00002 0.00126 0.00000 0.00124 3.12970 D34 3.04277 -0.00041 0.00051 0.00000 0.00047 3.04324 D35 -0.03979 -0.00020 -0.00731 0.00000 -0.00732 -0.04711 D36 0.05698 0.00038 -0.00189 0.00000 -0.00189 0.05509 D37 -3.08519 0.00031 -0.01917 0.00000 -0.01916 -3.10434 D38 3.14019 0.00016 0.00591 0.00000 0.00589 -3.13711 D39 -0.00197 0.00009 -0.01136 0.00000 -0.01138 -0.01335 D40 -0.01674 -0.00001 0.00741 0.00000 0.00743 -0.00931 D41 3.11800 -0.00037 -0.01769 0.00000 -0.01763 3.10037 D42 3.12542 0.00006 0.02476 0.00000 0.02474 -3.13302 D43 -0.02302 -0.00029 -0.00034 0.00000 -0.00032 -0.02335 Item Value Threshold Converged? Maximum Force 0.031692 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.371108 0.001800 NO RMS Displacement 0.089306 0.001200 NO Predicted change in Energy=-1.823624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000873 -0.096304 0.188062 2 8 0 0.083207 0.035662 1.626736 3 6 0 1.301834 0.014521 2.124780 4 6 0 1.267950 0.124560 3.632480 5 6 0 0.091053 -0.343321 4.399891 6 6 0 0.116891 -0.107830 5.862576 7 6 0 1.154922 0.535980 6.458408 8 6 0 2.266073 0.920318 5.673392 9 6 0 2.326943 0.725072 4.274556 10 1 0 3.178128 1.065881 3.697764 11 1 0 3.103711 1.402168 6.167147 12 1 0 1.162538 0.714123 7.523856 13 1 0 -0.714817 -0.501852 6.433095 14 7 0 -0.238491 -1.832257 4.152064 15 8 0 -0.949533 -2.343702 4.971037 16 8 0 0.234371 -2.357163 3.182085 17 1 0 -0.782836 0.173039 3.966074 18 8 0 2.331616 -0.060163 1.526146 19 1 0 -1.055720 -0.058393 -0.043520 20 1 0 0.539419 0.722702 -0.280199 21 1 0 0.438308 -1.046097 -0.106245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447058 0.000000 3 C 2.335735 1.316643 0.000000 4 C 3.676721 2.331208 1.512090 0.000000 5 C 4.220030 2.798943 2.601955 1.480850 0.000000 6 C 5.675712 4.238404 3.923032 2.520371 1.481747 7 C 6.406938 4.974329 4.367360 2.857956 2.478403 8 C 6.021088 4.682195 3.787199 2.407240 2.819451 9 C 4.773331 3.538445 2.485411 1.376351 2.481205 10 H 4.874795 3.863812 2.664604 2.130523 3.465381 11 H 6.900904 5.621932 4.638217 3.380361 3.904617 12 H 7.471287 6.033348 5.445995 3.937194 3.467770 13 H 6.298977 4.901719 4.784882 3.488151 2.192824 14 N 4.334067 3.157514 3.145325 2.523581 1.544975 15 O 5.369443 4.232290 4.327937 3.577887 2.326059 16 O 3.759013 2.857897 2.807535 2.725819 2.357785 17 H 3.867831 2.498280 2.785918 2.078306 1.103860 18 O 2.687776 2.252697 1.193479 2.366887 3.654957 19 H 1.082338 2.023797 3.203889 4.352688 4.597845 20 H 1.086310 2.077631 2.620443 4.024623 4.820859 21 H 1.086312 2.073529 2.616880 4.004598 4.573810 6 7 8 9 10 6 C 0.000000 7 C 1.359050 0.000000 8 C 2.389951 1.413726 0.000000 9 C 2.846026 2.485678 1.413707 0.000000 10 H 3.928764 3.463425 2.180858 1.083216 0.000000 11 H 3.360648 2.152416 1.085178 2.154931 2.493287 12 H 2.128106 1.080265 2.164375 3.451653 4.338815 13 H 1.082812 2.138612 3.389015 3.926440 5.009475 14 N 2.454750 3.587391 4.020442 3.624415 4.503207 15 O 2.632722 3.864398 4.635434 4.542879 5.503096 16 O 3.501191 4.466765 4.590894 3.882334 4.544101 17 H 2.117810 3.177792 3.573403 3.173425 4.069200 18 O 4.869487 5.105605 4.262076 2.858386 2.588528 19 H 6.021581 6.893134 6.683957 5.540940 5.760787 20 H 6.213051 6.769234 6.202067 4.892958 4.785890 21 H 6.050659 6.790521 6.372732 5.088752 5.141745 11 12 13 14 15 11 H 0.000000 12 H 2.466215 0.000000 13 H 4.275181 2.488537 0.000000 14 N 5.068765 4.451507 2.683275 0.000000 15 O 5.647212 4.508660 2.363285 1.199114 0.000000 16 O 5.592520 5.398635 3.861632 1.199993 2.145265 17 H 4.632573 4.090852 2.558573 2.086173 2.715092 18 O 4.926807 6.159447 5.792580 4.079364 5.277098 19 H 7.616200 7.923549 6.500724 4.627892 5.511778 20 H 6.971767 7.828897 6.938368 5.174738 6.260614 21 H 7.242501 7.863925 6.662496 4.382841 5.421132 16 17 18 19 20 16 O 0.000000 17 H 2.837477 0.000000 18 O 3.523745 3.963261 0.000000 19 H 4.165718 4.025527 3.733350 0.000000 20 H 4.643924 4.481218 2.662279 1.791813 0.000000 21 H 3.545926 4.422812 2.687263 1.792098 1.780206 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.431361 0.142898 0.708067 2 8 0 1.987212 0.061354 0.750006 3 6 0 1.445209 -0.768602 -0.116571 4 6 0 -0.062891 -0.748618 -0.008645 5 6 0 -0.771175 0.454801 0.484340 6 6 0 -2.240437 0.342270 0.639835 7 6 0 -2.894125 -0.819392 0.374786 8 6 0 -2.163216 -1.918344 -0.131866 9 6 0 -0.762198 -1.892701 -0.319110 10 1 0 -0.228269 -2.765810 -0.674015 11 1 0 -2.702468 -2.828766 -0.372592 12 1 0 -3.964153 -0.897994 0.500614 13 1 0 -2.767164 1.238416 0.943091 14 7 0 -0.465041 1.719390 -0.348751 15 8 0 -1.240749 2.623653 -0.212889 16 8 0 0.502610 1.702641 -1.058227 17 1 0 -0.321536 0.695643 1.463282 18 8 0 2.007271 -1.479426 -0.893235 19 1 0 3.700682 0.858471 1.474147 20 1 0 3.853588 -0.836612 0.913871 21 1 0 3.738680 0.481273 -0.277393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1699541 0.7251180 0.5068778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.5164617475 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.44D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.007173 0.003423 0.021463 Ang= 2.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 -0.009555 -0.004720 -0.032920 Ang= -3.97 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.818577425 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0034 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 0.000478810 0.000047161 0.000715295 2 8 -0.002199092 0.001177225 0.000660587 3 6 0.000290689 -0.003570733 0.000014973 4 6 0.014254494 0.005196783 0.006053950 5 6 0.006336532 0.006660140 0.004463135 6 6 0.002302393 0.000473587 -0.001451915 7 6 0.000626103 0.000853124 -0.004949595 8 6 -0.004092041 -0.000636867 -0.003459753 9 6 -0.014519919 -0.005121248 -0.003154773 10 1 0.000039661 -0.000552759 -0.000295628 11 1 0.001195745 -0.000913927 0.000004172 12 1 -0.000329033 0.000121453 0.001035818 13 1 -0.000165565 -0.000752243 0.000762644 14 7 -0.001352515 -0.017471193 -0.004759246 15 8 -0.003449616 0.003956536 0.001727968 16 8 0.002593643 0.008467568 0.001173381 17 1 -0.002089038 0.000929632 0.000528808 18 8 0.000439262 0.001236396 0.001872589 19 1 -0.001144365 0.000126861 -0.000346528 20 1 0.000480381 0.000885508 -0.000446212 21 1 0.000303469 -0.001113001 -0.000149668 ------------------------------------------------------------------- Cartesian Forces: Max 0.017471193 RMS 0.004292366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017621851 RMS 0.002674732 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00253 0.00431 0.01226 0.01366 Eigenvalues --- 0.01554 0.01575 0.01603 0.01611 0.02207 Eigenvalues --- 0.02694 0.02841 0.02860 0.04240 0.05986 Eigenvalues --- 0.06702 0.07474 0.10548 0.10886 0.15710 Eigenvalues --- 0.15958 0.15982 0.15996 0.16001 0.16009 Eigenvalues --- 0.16098 0.18616 0.20308 0.21899 0.22045 Eigenvalues --- 0.23225 0.24302 0.24505 0.24848 0.24989 Eigenvalues --- 0.25054 0.26694 0.28828 0.30114 0.31903 Eigenvalues --- 0.31975 0.31994 0.32134 0.33156 0.33239 Eigenvalues --- 0.33255 0.33486 0.35827 0.44583 0.49280 Eigenvalues --- 0.52246 0.53915 0.56471 0.60747 0.93320 Eigenvalues --- 0.96022 0.99069 RFO step: Lambda=-2.86427267D-03 EMin= 2.45252554D-03 Quartic linear search produced a step of -0.00152. Iteration 1 RMS(Cart)= 0.08283326 RMS(Int)= 0.00293927 Iteration 2 RMS(Cart)= 0.00414128 RMS(Int)= 0.00033039 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00033037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73454 0.00022 0.00000 0.00333 0.00332 2.73787 R2 2.04532 0.00119 0.00000 0.00277 0.00277 2.04809 R3 2.05283 0.00110 0.00000 0.00282 0.00282 2.05565 R4 2.05283 0.00113 0.00000 0.00313 0.00313 2.05596 R5 2.48809 0.00177 -0.00001 0.00623 0.00622 2.49432 R6 2.85744 -0.00226 -0.00001 -0.00142 -0.00143 2.85601 R7 2.25535 -0.00064 0.00000 -0.00131 -0.00131 2.25404 R8 2.79840 -0.00208 0.00000 -0.00788 -0.00780 2.79060 R9 2.60093 -0.01762 -0.00004 -0.02700 -0.02686 2.57406 R10 2.80010 -0.00343 0.00000 -0.01187 -0.01196 2.78813 R11 2.91958 0.00564 -0.00003 0.03258 0.03255 2.95213 R12 2.08599 0.00188 0.00000 0.00642 0.00641 2.09241 R13 2.56823 -0.00323 0.00000 -0.00216 -0.00233 2.56590 R14 2.04622 0.00081 0.00000 0.00170 0.00170 2.04791 R15 2.67156 -0.00322 0.00000 -0.00201 -0.00209 2.66947 R16 2.04140 0.00104 0.00000 0.00284 0.00284 2.04424 R17 2.67152 -0.00466 0.00000 -0.00219 -0.00210 2.66942 R18 2.05069 0.00052 0.00000 0.00109 0.00109 2.05178 R19 2.04698 0.00001 0.00000 -0.00002 -0.00002 2.04696 R20 2.26600 0.00153 0.00000 0.00090 0.00090 2.26689 R21 2.26766 -0.00362 0.00000 -0.00525 -0.00525 2.26241 A1 1.83908 0.00012 0.00000 -0.00283 -0.00283 1.83625 A2 1.90879 -0.00001 0.00000 -0.00067 -0.00067 1.90812 A3 1.90305 -0.00020 0.00000 -0.00140 -0.00140 1.90165 A4 1.94478 -0.00010 0.00000 0.00153 0.00152 1.94630 A5 1.94524 -0.00002 0.00000 0.00167 0.00166 1.94690 A6 1.92066 0.00020 0.00000 0.00142 0.00142 1.92208 A7 2.01227 -0.00059 0.00000 -0.00440 -0.00440 2.00788 A8 1.93399 -0.00029 -0.00001 0.00072 -0.00003 1.93396 A9 2.22670 0.00226 0.00000 0.00622 0.00546 2.23216 A10 2.12236 -0.00199 0.00000 -0.00803 -0.00876 2.11360 A11 2.10777 -0.00195 0.00000 -0.00586 -0.00724 2.10053 A12 2.07106 0.00045 0.00000 0.00121 -0.00026 2.07080 A13 2.10318 0.00148 0.00000 0.00045 -0.00046 2.10273 A14 2.03475 0.00038 0.00000 0.00859 0.00856 2.04330 A15 1.97239 -0.00363 0.00000 -0.00642 -0.00671 1.96568 A16 1.85221 0.00075 0.00000 -0.00236 -0.00243 1.84978 A17 1.89149 0.00371 -0.00001 0.02252 0.02235 1.91384 A18 1.90435 -0.00077 0.00001 -0.01082 -0.01061 1.89375 A19 1.79149 -0.00066 0.00001 -0.01630 -0.01625 1.77524 A20 2.11927 -0.00277 0.00000 -0.00849 -0.00869 2.11058 A21 2.03631 0.00170 0.00000 0.00595 0.00601 2.04232 A22 2.12710 0.00107 0.00000 0.00292 0.00298 2.13008 A23 2.07792 -0.00080 0.00000 -0.00193 -0.00214 2.07577 A24 2.11286 0.00004 0.00000 -0.00130 -0.00126 2.11160 A25 2.09127 0.00072 0.00000 0.00246 0.00251 2.09378 A26 2.14806 0.00066 0.00000 0.00147 0.00141 2.14947 A27 2.06547 0.00018 0.00000 0.00299 0.00278 2.06825 A28 2.06952 -0.00082 0.00000 -0.00396 -0.00416 2.06536 A29 2.08143 0.00102 0.00001 -0.00020 0.00000 2.08143 A30 2.08688 -0.00092 -0.00001 0.00141 0.00105 2.08792 A31 2.11444 -0.00010 0.00000 -0.00026 -0.00061 2.11383 A32 2.01305 -0.00053 0.00000 -0.00380 -0.00476 2.00829 A33 2.05688 -0.00898 -0.00001 -0.02139 -0.02235 2.03453 A34 2.21325 0.00951 0.00000 0.02550 0.02455 2.23780 D1 -3.14105 0.00013 0.00000 0.00769 0.00768 -3.13337 D2 -1.04870 0.00008 0.00000 0.00754 0.00754 -1.04116 D3 1.05220 0.00019 0.00000 0.00802 0.00802 1.06022 D4 -3.11697 -0.00061 -0.00009 -0.02609 -0.02639 3.13983 D5 0.04202 0.00097 0.00009 0.04543 0.04571 0.08774 D6 0.46975 0.00069 0.00014 0.09626 0.09635 0.56610 D7 -2.62012 0.00101 0.00010 0.18883 0.18870 -2.43141 D8 -2.68804 -0.00074 -0.00003 0.02987 0.03007 -2.65797 D9 0.50528 -0.00041 -0.00006 0.12244 0.12242 0.62771 D10 -3.07144 0.00002 -0.00001 0.04067 0.04036 -3.03108 D11 1.00312 -0.00224 0.00002 0.00665 0.00656 1.00968 D12 -0.94705 -0.00015 0.00000 0.03045 0.03030 -0.91675 D13 0.01747 -0.00034 0.00003 -0.05359 -0.05369 -0.03622 D14 -2.19115 -0.00260 0.00005 -0.08761 -0.08749 -2.27864 D15 2.14187 -0.00051 0.00004 -0.06381 -0.06375 2.07811 D16 3.06367 -0.00059 0.00002 -0.05964 -0.05994 3.00373 D17 -0.04652 -0.00070 0.00004 -0.09381 -0.09400 -0.14051 D18 -0.02634 -0.00016 -0.00002 0.03288 0.03274 0.00641 D19 -3.13652 -0.00027 0.00000 -0.00130 -0.00131 -3.13784 D20 0.02862 0.00083 -0.00002 0.04974 0.04961 0.07823 D21 -3.07950 0.00083 -0.00001 0.03702 0.03698 -3.04252 D22 2.27683 -0.00053 -0.00004 0.06840 0.06842 2.34525 D23 -0.83129 -0.00053 -0.00003 0.05568 0.05579 -0.77550 D24 -2.06813 0.00018 -0.00003 0.05534 0.05522 -2.01291 D25 1.10694 0.00018 -0.00002 0.04263 0.04260 1.14953 D26 2.83333 0.00257 -0.00011 0.11955 0.11936 2.95269 D27 -0.30417 0.00092 0.00004 0.04472 0.04474 -0.25943 D28 0.55054 0.00183 -0.00009 0.09401 0.09387 0.64441 D29 -2.58696 0.00018 0.00006 0.01918 0.01924 -2.56772 D30 -1.46264 0.00151 -0.00010 0.10482 0.10476 -1.35788 D31 1.68305 -0.00015 0.00005 0.02999 0.03013 1.71318 D32 -0.06314 -0.00068 0.00001 -0.02438 -0.02420 -0.08734 D33 3.12970 -0.00005 0.00000 -0.00722 -0.00710 3.12261 D34 3.04324 -0.00068 0.00000 -0.01096 -0.01089 3.03234 D35 -0.04711 -0.00005 -0.00001 0.00620 0.00622 -0.04090 D36 0.05509 0.00029 0.00000 0.00127 0.00136 0.05644 D37 -3.10434 0.00102 -0.00002 0.03451 0.03452 -3.06982 D38 -3.13711 -0.00034 0.00001 -0.01579 -0.01568 3.13040 D39 -0.01335 0.00039 -0.00001 0.01746 0.01748 0.00413 D40 -0.00931 0.00021 0.00001 -0.00555 -0.00564 -0.01494 D41 3.10037 0.00031 -0.00002 0.02921 0.02897 3.12934 D42 -3.13302 -0.00053 0.00003 -0.03894 -0.03882 3.11135 D43 -0.02335 -0.00044 0.00000 -0.00418 -0.00421 -0.02756 Item Value Threshold Converged? Maximum Force 0.017622 0.000450 NO RMS Force 0.002675 0.000300 NO Maximum Displacement 0.371504 0.001800 NO RMS Displacement 0.083011 0.001200 NO Predicted change in Energy=-1.656725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000166 -0.017635 0.203648 2 8 0 0.094969 0.077077 1.646231 3 6 0 1.310550 -0.076152 2.137263 4 6 0 1.299884 0.042546 3.643892 5 6 0 0.126143 -0.406361 4.419471 6 6 0 0.131650 -0.126803 5.868151 7 6 0 1.132309 0.594290 6.435926 8 6 0 2.229991 0.986290 5.637847 9 6 0 2.311529 0.721834 4.252624 10 1 0 3.164446 1.047729 3.669820 11 1 0 3.057722 1.503624 6.113339 12 1 0 1.128292 0.814656 7.495002 13 1 0 -0.683230 -0.538464 6.452045 14 7 0 -0.215285 -1.911228 4.176016 15 8 0 -1.025863 -2.376561 4.927973 16 8 0 0.299932 -2.430724 3.228385 17 1 0 -0.749362 0.098772 3.967431 18 8 0 2.333472 -0.198459 1.536091 19 1 0 -1.048484 0.138198 -0.023006 20 1 0 0.624246 0.749253 -0.249461 21 1 0 0.333699 -1.004940 -0.108502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448816 0.000000 3 C 2.336722 1.319935 0.000000 4 C 3.678183 2.333165 1.511335 0.000000 5 C 4.235591 2.815234 2.592360 1.476722 0.000000 6 C 5.667088 4.226998 3.913041 2.518090 1.475417 7 C 6.363822 4.927956 4.354281 2.850957 2.465716 8 C 5.959193 4.617140 3.772034 2.394078 2.801801 9 C 4.720695 3.481685 2.472548 1.362135 2.465070 10 H 4.812911 3.802468 2.654952 2.118409 3.450744 11 H 6.825639 5.546890 4.621415 3.364954 3.887336 12 H 7.424956 5.984972 5.434346 3.931494 3.457466 13 H 6.307163 4.907171 4.775587 3.486551 2.191779 14 N 4.405868 3.232556 3.138819 2.529056 1.562200 15 O 5.379203 4.248109 4.305667 3.593055 2.338243 16 O 3.880991 2.972253 2.784942 2.699928 2.355193 17 H 3.839389 2.470088 2.761042 2.075391 1.107253 18 O 2.693319 2.258085 1.192785 2.359918 3.637225 19 H 1.083802 2.024246 3.205893 4.355470 4.627299 20 H 1.087803 2.079809 2.617014 4.014240 4.835544 21 H 1.087967 2.075293 2.619226 4.013876 4.572081 6 7 8 9 10 6 C 0.000000 7 C 1.357815 0.000000 8 C 2.386431 1.412622 0.000000 9 C 2.842883 2.484680 1.412596 0.000000 10 H 3.925562 3.462157 2.179475 1.083206 0.000000 11 H 3.358617 2.153641 1.085756 2.151803 2.487974 12 H 2.127507 1.081767 2.166154 3.452778 4.339616 13 H 1.083709 2.139993 3.387425 3.923568 5.006136 14 N 2.483517 3.633293 4.063488 3.650160 4.520425 15 O 2.699107 3.969582 4.734266 4.603730 5.555844 16 O 3.507810 4.486856 4.605064 3.877397 4.527686 17 H 2.107084 3.143197 3.529096 3.136654 4.038191 18 O 4.860030 5.106821 4.270683 2.868270 2.606971 19 H 6.014039 6.832399 6.596432 5.469125 5.675648 20 H 6.199621 6.706455 6.106963 4.807957 4.680007 21 H 6.044198 6.784161 6.370357 5.090480 5.148038 11 12 13 14 15 11 H 0.000000 12 H 2.471108 0.000000 13 H 4.275461 2.490040 0.000000 14 N 5.111459 4.500145 2.698845 0.000000 15 O 5.756440 4.627514 2.412218 1.199588 0.000000 16 O 5.604236 5.424268 3.865131 1.197217 2.156215 17 H 4.590470 4.059782 2.565882 2.090178 2.669526 18 O 4.936883 6.163398 5.777776 4.049560 5.247296 19 H 7.508664 7.855978 6.520550 4.746172 5.553082 20 H 6.853912 7.761124 6.948230 5.231425 6.268923 21 H 7.240476 7.858472 6.655263 4.413596 5.394055 16 17 18 19 20 16 O 0.000000 17 H 2.836469 0.000000 18 O 3.461524 3.937465 0.000000 19 H 4.357652 4.001827 3.739218 0.000000 20 H 4.723648 4.482422 2.647227 1.795186 0.000000 21 H 3.628887 4.359407 2.711861 1.795690 1.783670 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.409696 0.084209 0.808625 2 8 0 1.962859 0.008678 0.803409 3 6 0 1.444439 -0.710442 -0.174515 4 6 0 -0.064297 -0.726658 -0.087422 5 6 0 -0.794095 0.445130 0.436997 6 6 0 -2.250294 0.300281 0.625030 7 6 0 -2.866458 -0.890692 0.411516 8 6 0 -2.110401 -1.969617 -0.098188 9 6 0 -0.720396 -1.893752 -0.338097 10 1 0 -0.170865 -2.745809 -0.719347 11 1 0 -2.623488 -2.897960 -0.330108 12 1 0 -3.931307 -1.002402 0.565906 13 1 0 -2.799301 1.187137 0.919146 14 7 0 -0.495571 1.749343 -0.369464 15 8 0 -1.210970 2.678390 -0.116309 16 8 0 0.453433 1.722543 -1.098849 17 1 0 -0.334515 0.676870 1.417351 18 8 0 2.021521 -1.361530 -0.990480 19 1 0 3.659406 0.695438 1.668084 20 1 0 3.822224 -0.918303 0.898654 21 1 0 3.742937 0.544231 -0.119277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1395976 0.7269998 0.5096545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.5230936758 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.37D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011348 0.000623 -0.004355 Ang= -1.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.819466586 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0034 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 0.000363321 0.000224407 0.000496639 2 8 -0.000014873 -0.003790472 0.001604106 3 6 0.003345368 0.002207163 0.000424695 4 6 -0.001138761 0.005796250 -0.000741470 5 6 0.004066413 -0.000158446 0.003708089 6 6 0.000547521 -0.001626695 -0.002378823 7 6 0.002306855 0.001735244 -0.002142350 8 6 -0.001400000 -0.002797743 -0.000876117 9 6 -0.002760114 -0.003409653 0.002100573 10 1 -0.000255900 0.000902517 -0.000269633 11 1 -0.000053495 0.000432475 0.000043750 12 1 -0.000107430 0.000314819 -0.000048467 13 1 -0.000082966 -0.001043184 0.000478514 14 7 -0.010777637 -0.001741659 -0.004490321 15 8 0.003646414 0.002257591 0.000597900 16 8 0.004014616 0.002079953 0.001757487 17 1 -0.000546631 0.000110314 0.000561777 18 8 -0.000743392 -0.001548809 -0.000238640 19 1 -0.000052009 0.000054945 -0.000498385 20 1 -0.000205232 0.000055706 -0.000034570 21 1 -0.000152067 -0.000054722 -0.000054752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010777637 RMS 0.002334314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004056418 RMS 0.001323855 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -8.89D-04 DEPred=-1.66D-03 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.0785D+00 1.1918D+00 Trust test= 5.37D-01 RLast= 3.97D-01 DXMaxT set to 1.08D+00 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00351 0.00498 0.01079 0.01439 Eigenvalues --- 0.01558 0.01601 0.01609 0.02196 0.02692 Eigenvalues --- 0.02710 0.02859 0.03386 0.04031 0.05967 Eigenvalues --- 0.06713 0.07490 0.10555 0.10906 0.15682 Eigenvalues --- 0.15929 0.15976 0.16001 0.16003 0.16014 Eigenvalues --- 0.16117 0.18500 0.20381 0.21968 0.22054 Eigenvalues --- 0.23012 0.23630 0.24341 0.24754 0.24812 Eigenvalues --- 0.24994 0.26821 0.27301 0.30161 0.31717 Eigenvalues --- 0.31975 0.31991 0.32079 0.33092 0.33231 Eigenvalues --- 0.33241 0.33396 0.36159 0.41776 0.44602 Eigenvalues --- 0.50889 0.53136 0.54350 0.59241 0.93614 Eigenvalues --- 0.95713 0.99071 RFO step: Lambda=-3.77540847D-03 EMin= 2.35015912D-03 Quartic linear search produced a step of -0.27602. Iteration 1 RMS(Cart)= 0.14652660 RMS(Int)= 0.00544951 Iteration 2 RMS(Cart)= 0.00952333 RMS(Int)= 0.00040320 Iteration 3 RMS(Cart)= 0.00003577 RMS(Int)= 0.00040224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73787 0.00008 -0.00092 0.00092 0.00000 2.73787 R2 2.04809 0.00016 -0.00076 0.00761 0.00685 2.05494 R3 2.05565 -0.00007 -0.00078 0.00698 0.00620 2.06185 R4 2.05596 0.00002 -0.00086 0.00764 0.00677 2.06273 R5 2.49432 -0.00091 -0.00172 0.01217 0.01045 2.50477 R6 2.85601 -0.00145 0.00039 0.00259 0.00299 2.85900 R7 2.25404 -0.00036 0.00036 -0.00066 -0.00030 2.25374 R8 2.79060 -0.00101 0.00215 -0.00196 0.00024 2.79084 R9 2.57406 -0.00381 0.00742 -0.03094 -0.02337 2.55069 R10 2.78813 -0.00266 0.00330 -0.02167 -0.01850 2.76964 R11 2.95213 -0.00149 -0.00898 0.03536 0.02637 2.97850 R12 2.09241 0.00025 -0.00177 0.01127 0.00950 2.10190 R13 2.56590 0.00023 0.00064 -0.00461 -0.00412 2.56178 R14 2.04791 0.00071 -0.00047 0.00622 0.00575 2.05366 R15 2.66947 -0.00305 0.00058 -0.01252 -0.01198 2.65749 R16 2.04424 0.00002 -0.00078 0.00672 0.00594 2.05018 R17 2.66942 -0.00277 0.00058 -0.01369 -0.01299 2.65643 R18 2.05178 0.00019 -0.00030 0.00376 0.00346 2.05524 R19 2.04696 0.00022 0.00000 0.00221 0.00221 2.04917 R20 2.26689 -0.00296 -0.00025 0.00131 0.00106 2.26796 R21 2.26241 -0.00057 0.00145 -0.00663 -0.00518 2.25723 A1 1.83625 0.00064 0.00078 0.00016 0.00095 1.83719 A2 1.90812 0.00000 0.00018 0.00020 0.00038 1.90851 A3 1.90165 0.00003 0.00039 -0.00116 -0.00077 1.90088 A4 1.94630 -0.00038 -0.00042 -0.00170 -0.00212 1.94418 A5 1.94690 -0.00028 -0.00046 -0.00093 -0.00139 1.94551 A6 1.92208 0.00004 -0.00039 0.00327 0.00288 1.92496 A7 2.00788 -0.00036 0.00121 -0.00663 -0.00542 2.00246 A8 1.93396 -0.00178 0.00001 0.00692 0.00661 1.94057 A9 2.23216 0.00045 -0.00151 0.01016 0.00834 2.24050 A10 2.11360 0.00161 0.00242 -0.01393 -0.01185 2.10176 A11 2.10053 -0.00122 0.00200 -0.00370 -0.00293 2.09760 A12 2.07080 0.00156 0.00007 0.01391 0.01280 2.08360 A13 2.10273 -0.00016 0.00013 -0.00080 -0.00161 2.10112 A14 2.04330 0.00016 -0.00236 0.00573 0.00311 2.04641 A15 1.96568 -0.00085 0.00185 -0.00822 -0.00664 1.95904 A16 1.84978 0.00040 0.00067 0.00028 0.00087 1.85065 A17 1.91384 0.00105 -0.00617 0.03770 0.03161 1.94546 A18 1.89375 0.00007 0.00293 -0.01476 -0.01166 1.88208 A19 1.77524 -0.00101 0.00448 -0.02857 -0.02401 1.75123 A20 2.11058 -0.00083 0.00240 -0.01259 -0.01055 2.10003 A21 2.04232 0.00037 -0.00166 0.00983 0.00829 2.05061 A22 2.13008 0.00047 -0.00082 0.00314 0.00245 2.13253 A23 2.07577 -0.00002 0.00059 0.00232 0.00264 2.07841 A24 2.11160 0.00009 0.00035 -0.00535 -0.00494 2.10667 A25 2.09378 -0.00007 -0.00069 0.00160 0.00098 2.09476 A26 2.14947 0.00020 -0.00039 0.00218 0.00173 2.15120 A27 2.06825 -0.00014 -0.00077 0.00428 0.00337 2.07163 A28 2.06536 -0.00006 0.00115 -0.00701 -0.00600 2.05936 A29 2.08143 0.00061 0.00000 -0.00103 -0.00086 2.08056 A30 2.08792 -0.00027 -0.00029 0.00202 0.00152 2.08945 A31 2.11383 -0.00034 0.00017 -0.00109 -0.00114 2.11269 A32 2.00829 -0.00049 0.00131 -0.00539 -0.00589 2.00240 A33 2.03453 -0.00329 0.00617 -0.04174 -0.03738 1.99715 A34 2.23780 0.00406 -0.00678 0.05353 0.04495 2.28275 D1 -3.13337 0.00007 -0.00212 0.01160 0.00948 -3.12389 D2 -1.04116 -0.00002 -0.00208 0.00979 0.00770 -1.03346 D3 1.06022 0.00004 -0.00221 0.01319 0.01098 1.07120 D4 3.13983 0.00150 0.00728 0.02631 0.03391 -3.10945 D5 0.08774 -0.00214 -0.01262 -0.01372 -0.02666 0.06108 D6 0.56610 -0.00224 -0.02659 -0.01503 -0.04128 0.52481 D7 -2.43141 -0.00366 -0.05209 -0.08876 -0.14084 -2.57226 D8 -2.65797 0.00107 -0.00830 0.02319 0.01488 -2.64308 D9 0.62771 -0.00036 -0.03379 -0.05055 -0.08467 0.54303 D10 -3.03108 -0.00207 -0.01114 -0.15876 -0.16960 3.08251 D11 1.00968 -0.00293 -0.00181 -0.21123 -0.21268 0.79700 D12 -0.91675 -0.00157 -0.00836 -0.17396 -0.18202 -1.09877 D13 -0.03622 -0.00047 0.01482 -0.08245 -0.06784 -0.10406 D14 -2.27864 -0.00133 0.02415 -0.13492 -0.11092 -2.38957 D15 2.07811 0.00002 0.01760 -0.09766 -0.08026 1.99785 D16 3.00373 0.00141 0.01654 0.11874 0.13566 3.13939 D17 -0.14051 0.00156 0.02595 0.07892 0.10517 -0.03534 D18 0.00641 0.00007 -0.00904 0.04515 0.03601 0.04241 D19 -3.13784 0.00022 0.00036 0.00533 0.00552 -3.13232 D20 0.07823 0.00066 -0.01369 0.08081 0.06706 0.14529 D21 -3.04252 0.00055 -0.01021 0.06088 0.05057 -2.99195 D22 2.34525 0.00060 -0.01888 0.11050 0.09179 2.43704 D23 -0.77550 0.00049 -0.01540 0.09057 0.07530 -0.70020 D24 -2.01291 -0.00002 -0.01524 0.08808 0.07290 -1.94001 D25 1.14953 -0.00013 -0.01176 0.06815 0.05641 1.20594 D26 2.95269 -0.00129 -0.03295 0.07933 0.04637 2.99906 D27 -0.25943 0.00259 -0.01235 0.16955 0.15713 -0.10230 D28 0.64441 -0.00172 -0.02591 0.04502 0.01903 0.66344 D29 -2.56772 0.00216 -0.00531 0.13524 0.12979 -2.43792 D30 -1.35788 -0.00172 -0.02892 0.06089 0.03214 -1.32573 D31 1.71318 0.00216 -0.00832 0.15110 0.14291 1.85609 D32 -0.08734 -0.00051 0.00668 -0.04216 -0.03545 -0.12279 D33 3.12261 -0.00041 0.00196 -0.01803 -0.01607 3.10654 D34 3.03234 -0.00040 0.00301 -0.02115 -0.01810 3.01424 D35 -0.04090 -0.00030 -0.00172 0.00299 0.00128 -0.03962 D36 0.05644 0.00014 -0.00038 0.00214 0.00173 0.05818 D37 -3.06982 -0.00008 -0.00953 0.04477 0.03532 -3.03450 D38 3.13040 0.00005 0.00433 -0.02203 -0.01775 3.11265 D39 0.00413 -0.00017 -0.00483 0.02061 0.01584 0.01997 D40 -0.01494 0.00009 0.00156 -0.00349 -0.00190 -0.01685 D41 3.12934 -0.00006 -0.00800 0.03694 0.02900 -3.12485 D42 3.11135 0.00031 0.01071 -0.04596 -0.03519 3.07615 D43 -0.02756 0.00015 0.00116 -0.00553 -0.00429 -0.03185 Item Value Threshold Converged? Maximum Force 0.004056 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.487737 0.001800 NO RMS Displacement 0.148108 0.001200 NO Predicted change in Energy=-2.633602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012061 -0.181569 0.215189 2 8 0 0.075593 0.019084 1.648638 3 6 0 1.299359 0.000643 2.157475 4 6 0 1.269283 0.172304 3.660320 5 6 0 0.112670 -0.312774 4.440081 6 6 0 0.184041 -0.182292 5.898144 7 6 0 1.195175 0.512887 6.474414 8 6 0 2.250699 0.977688 5.669763 9 6 0 2.283685 0.817923 4.273541 10 1 0 3.123569 1.177106 3.689202 11 1 0 3.106854 1.445479 6.150403 12 1 0 1.236352 0.640805 7.550970 13 1 0 -0.594774 -0.663650 6.483610 14 7 0 -0.329427 -1.763764 4.011775 15 8 0 -1.163226 -2.262958 4.716010 16 8 0 0.254268 -2.198646 3.064702 17 1 0 -0.763525 0.274963 4.087931 18 8 0 2.338948 -0.101604 1.582011 19 1 0 -1.044163 -0.119901 -0.035973 20 1 0 0.586369 0.599733 -0.285013 21 1 0 0.422633 -1.164513 -0.023008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448818 0.000000 3 C 2.337266 1.325465 0.000000 4 C 3.684394 2.344192 1.512916 0.000000 5 C 4.228126 2.811345 2.591669 1.476848 0.000000 6 C 5.685557 4.255657 3.907685 2.512239 1.465629 7 C 6.407802 4.978496 4.348472 2.835598 2.447865 8 C 6.008973 4.671130 3.767736 2.376906 2.783627 9 C 4.757045 3.521921 2.472768 1.349769 2.453470 10 H 4.857597 3.846437 2.656689 2.109227 3.442248 11 H 6.888527 5.611509 4.614983 3.346365 3.870632 12 H 7.482571 6.047431 5.431718 3.918894 3.442325 13 H 6.316151 4.928740 4.769116 3.484895 2.190800 14 N 4.127230 2.987810 3.033892 2.535301 1.576155 15 O 5.096163 4.018851 4.211213 3.600289 2.346757 16 O 3.499570 2.637326 2.598489 2.646964 2.338425 17 H 3.975939 2.592247 2.838557 2.079831 1.112278 18 O 2.699815 2.267549 1.192627 2.353418 3.628976 19 H 1.087426 2.027581 3.212139 4.370354 4.627150 20 H 1.091083 2.082558 2.614002 4.026750 4.835656 21 H 1.091552 2.077435 2.623116 4.008840 4.554195 6 7 8 9 10 6 C 0.000000 7 C 1.355637 0.000000 8 C 2.380921 1.406284 0.000000 9 C 2.836947 2.474215 1.405720 0.000000 10 H 3.920232 3.452144 2.173544 1.084376 0.000000 11 H 3.355012 2.151564 1.087587 2.143372 2.475846 12 H 2.125248 1.084910 2.163638 3.445260 4.331565 13 H 1.086752 2.142018 3.384236 3.919820 5.002317 14 N 2.514575 3.684038 4.113578 3.682659 4.547081 15 O 2.746223 4.044670 4.802740 4.644222 5.591510 16 O 3.478363 4.456888 4.567404 3.831385 4.474214 17 H 2.093761 3.096517 3.475854 3.100765 4.010281 18 O 4.824846 5.061761 4.228755 2.844805 2.586693 19 H 6.060208 6.913769 6.679539 5.525034 5.738393 20 H 6.245387 6.787344 6.194529 4.869178 4.750276 21 H 6.006806 6.754775 6.351258 5.084673 5.153517 11 12 13 14 15 11 H 0.000000 12 H 2.471409 0.000000 13 H 4.273348 2.488751 0.000000 14 N 5.165365 4.556261 2.718571 0.000000 15 O 5.834687 4.714532 2.450579 1.200151 0.000000 16 O 5.562234 5.399405 3.842658 1.194475 2.177210 17 H 4.539133 4.015717 2.578517 2.085821 2.644861 18 O 4.883989 6.115174 5.740060 3.973254 5.172873 19 H 7.612661 7.958713 6.557635 4.426895 5.214232 20 H 6.962952 7.863001 6.986093 4.988705 6.022152 21 H 7.219979 7.828566 6.604700 4.147791 5.116622 16 17 18 19 20 16 O 0.000000 17 H 2.863851 0.000000 18 O 3.307846 4.005843 0.000000 19 H 3.952377 4.152260 3.750153 0.000000 20 H 4.377419 4.588064 2.655030 1.799592 0.000000 21 H 3.260633 4.514297 2.716270 1.800798 1.791094 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.381960 -0.027726 0.662175 2 8 0 1.935635 -0.032969 0.746978 3 6 0 1.333621 -0.858578 -0.097300 4 6 0 -0.171324 -0.767169 0.028012 5 6 0 -0.806729 0.502090 0.435837 6 6 0 -2.271592 0.540852 0.463097 7 6 0 -2.989692 -0.595680 0.288792 8 6 0 -2.319542 -1.780117 -0.065667 9 6 0 -0.921751 -1.868562 -0.185692 10 1 0 -0.443019 -2.797083 -0.476440 11 1 0 -2.909099 -2.662817 -0.302541 12 1 0 -4.073273 -0.579630 0.340029 13 1 0 -2.745015 1.506011 0.622365 14 7 0 -0.211145 1.741846 -0.333936 15 8 0 -0.796339 2.773849 -0.152608 16 8 0 0.722040 1.486584 -1.034492 17 1 0 -0.441172 0.711830 1.465176 18 8 0 1.830314 -1.625403 -0.863873 19 1 0 3.710720 0.677343 1.421971 20 1 0 3.759394 -1.031930 0.861126 21 1 0 3.676567 0.296215 -0.337702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1842448 0.7477616 0.5115688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3668109091 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.23D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998579 0.021953 0.005376 0.048267 Ang= 6.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.818747035 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0033 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 -0.000394229 0.000065060 -0.000486919 2 8 0.007108405 0.004105476 -0.000164236 3 6 -0.004221613 0.002225388 0.000040158 4 6 -0.010698765 -0.003595981 -0.006632743 5 6 -0.001562471 -0.002143266 -0.006198534 6 6 -0.005061618 -0.003753587 -0.001086232 7 6 0.002507228 0.001691367 0.005570996 8 6 0.003321649 0.000545116 0.002532606 9 6 0.006751702 0.003322834 0.001780454 10 1 -0.000465370 -0.000169622 0.000248077 11 1 -0.001751080 0.000509711 0.000021006 12 1 0.000082099 -0.000057363 -0.002128196 13 1 0.000476177 0.000586608 -0.000851276 14 7 0.007468394 0.006882200 0.012720382 15 8 0.002524692 0.001259960 -0.008979737 16 8 -0.006202826 -0.012540770 0.002303006 17 1 0.001482904 0.000913726 0.001492500 18 8 -0.001463436 0.000182646 -0.001358357 19 1 0.002240947 -0.000196054 0.000078230 20 1 -0.001228120 -0.001782053 0.000716680 21 1 -0.000914668 0.001948605 0.000382134 ------------------------------------------------------------------- Cartesian Forces: Max 0.012720382 RMS 0.004091091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018064063 RMS 0.003942263 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 8 7 DE= 7.20D-04 DEPred=-2.63D-03 R=-2.73D-01 Trust test=-2.73D-01 RLast= 5.49D-01 DXMaxT set to 5.39D-01 ITU= -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55251. Iteration 1 RMS(Cart)= 0.08105457 RMS(Int)= 0.00158754 Iteration 2 RMS(Cart)= 0.00309653 RMS(Int)= 0.00012014 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00012012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73787 -0.00068 0.00000 0.00000 0.00000 2.73787 R2 2.05494 -0.00220 -0.00378 0.00000 -0.00378 2.05115 R3 2.06185 -0.00226 -0.00343 0.00000 -0.00343 2.05842 R4 2.06273 -0.00218 -0.00374 0.00000 -0.00374 2.05899 R5 2.50477 -0.00641 -0.00577 0.00000 -0.00577 2.49899 R6 2.85900 0.00007 -0.00165 0.00000 -0.00165 2.85735 R7 2.25374 -0.00064 0.00017 0.00000 0.00017 2.25390 R8 2.79084 0.00205 -0.00013 0.00000 -0.00015 2.79069 R9 2.55069 0.00983 0.01291 0.00000 0.01286 2.56355 R10 2.76964 0.00096 0.01022 0.00000 0.01026 2.77989 R11 2.97850 0.00133 -0.01457 0.00000 -0.01457 2.96393 R12 2.10190 -0.00116 -0.00525 0.00000 -0.00525 2.09666 R13 2.56178 0.00445 0.00227 0.00000 0.00232 2.56411 R14 2.05366 -0.00106 -0.00318 0.00000 -0.00318 2.05049 R15 2.65749 0.00046 0.00662 0.00000 0.00663 2.66412 R16 2.05018 -0.00212 -0.00328 0.00000 -0.00328 2.04690 R17 2.65643 0.00291 0.00718 0.00000 0.00714 2.66357 R18 2.05524 -0.00115 -0.00191 0.00000 -0.00191 2.05333 R19 2.04917 -0.00055 -0.00122 0.00000 -0.00122 2.04795 R20 2.26796 -0.00754 -0.00059 0.00000 -0.00059 2.26737 R21 2.25723 -0.00030 0.00286 0.00000 0.00286 2.26009 A1 1.83719 0.00059 -0.00052 0.00000 -0.00052 1.83667 A2 1.90851 0.00047 -0.00021 0.00000 -0.00021 1.90829 A3 1.90088 -0.00006 0.00042 0.00000 0.00042 1.90131 A4 1.94418 -0.00034 0.00117 0.00000 0.00117 1.94535 A5 1.94551 -0.00034 0.00077 0.00000 0.00077 1.94628 A6 1.92496 -0.00026 -0.00159 0.00000 -0.00159 1.92337 A7 2.00246 0.00053 0.00299 0.00000 0.00299 2.00545 A8 1.94057 0.00081 -0.00365 0.00000 -0.00352 1.93705 A9 2.24050 -0.00262 -0.00461 0.00000 -0.00448 2.23602 A10 2.10176 0.00172 0.00655 0.00000 0.00668 2.10844 A11 2.09760 0.00764 0.00162 0.00000 0.00202 2.09962 A12 2.08360 -0.00475 -0.00707 0.00000 -0.00669 2.07691 A13 2.10112 -0.00294 0.00089 0.00000 0.00119 2.10230 A14 2.04641 0.00081 -0.00172 0.00000 -0.00165 2.04476 A15 1.95904 0.01245 0.00367 0.00000 0.00375 1.96279 A16 1.85065 -0.00350 -0.00048 0.00000 -0.00046 1.85019 A17 1.94546 -0.01312 -0.01747 0.00000 -0.01748 1.92798 A18 1.88208 0.00083 0.00644 0.00000 0.00639 1.88847 A19 1.75123 0.00291 0.01327 0.00000 0.01325 1.76448 A20 2.10003 0.00181 0.00583 0.00000 0.00593 2.10596 A21 2.05061 -0.00123 -0.00458 0.00000 -0.00462 2.04600 A22 2.13253 -0.00058 -0.00135 0.00000 -0.00139 2.13114 A23 2.07841 -0.00023 -0.00146 0.00000 -0.00138 2.07704 A24 2.10667 0.00036 0.00273 0.00000 0.00271 2.10938 A25 2.09476 -0.00004 -0.00054 0.00000 -0.00056 2.09420 A26 2.15120 -0.00067 -0.00096 0.00000 -0.00094 2.15027 A27 2.07163 -0.00036 -0.00186 0.00000 -0.00181 2.06981 A28 2.05936 0.00108 0.00331 0.00000 0.00336 2.06272 A29 2.08056 0.00147 0.00048 0.00000 0.00042 2.08099 A30 2.08945 -0.00081 -0.00084 0.00000 -0.00076 2.08868 A31 2.11269 -0.00066 0.00063 0.00000 0.00071 2.11340 A32 2.00240 -0.00433 0.00325 0.00000 0.00378 2.00618 A33 1.99715 0.01806 0.02065 0.00000 0.02118 2.01833 A34 2.28275 -0.01364 -0.02483 0.00000 -0.02431 2.25844 D1 -3.12389 0.00000 -0.00524 0.00000 -0.00524 -3.12913 D2 -1.03346 0.00017 -0.00426 0.00000 -0.00426 -1.03771 D3 1.07120 0.00010 -0.00607 0.00000 -0.00607 1.06513 D4 -3.10945 -0.00128 -0.01874 0.00000 -0.01880 -3.12825 D5 0.06108 0.00212 0.01473 0.00000 0.01480 0.07587 D6 0.52481 0.00355 0.02281 0.00000 0.02273 0.54754 D7 -2.57226 0.00466 0.07782 0.00000 0.07783 -2.49442 D8 -2.64308 0.00038 -0.00822 0.00000 -0.00824 -2.65132 D9 0.54303 0.00149 0.04678 0.00000 0.04686 0.58990 D10 3.08251 0.00283 0.09370 0.00000 0.09365 -3.10703 D11 0.79700 0.00877 0.11751 0.00000 0.11743 0.91443 D12 -1.09877 0.00173 0.10057 0.00000 0.10050 -0.99826 D13 -0.10406 0.00167 0.03748 0.00000 0.03754 -0.06652 D14 -2.38957 0.00761 0.06129 0.00000 0.06132 -2.32825 D15 1.99785 0.00057 0.04435 0.00000 0.04439 2.04224 D16 3.13939 -0.00095 -0.07496 0.00000 -0.07503 3.06437 D17 -0.03534 -0.00077 -0.05811 0.00000 -0.05817 -0.09351 D18 0.04241 -0.00011 -0.01990 0.00000 -0.01986 0.02256 D19 -3.13232 0.00006 -0.00305 0.00000 -0.00300 -3.13532 D20 0.14529 -0.00221 -0.03705 0.00000 -0.03703 0.10826 D21 -2.99195 -0.00243 -0.02794 0.00000 -0.02791 -3.01986 D22 2.43704 0.00360 -0.05072 0.00000 -0.05076 2.38627 D23 -0.70020 0.00337 -0.04161 0.00000 -0.04165 -0.74184 D24 -1.94001 0.00119 -0.04028 0.00000 -0.04028 -1.98029 D25 1.20594 0.00097 -0.03117 0.00000 -0.03117 1.17477 D26 2.99906 0.00231 -0.02562 0.00000 -0.02560 2.97346 D27 -0.10230 0.00063 -0.08682 0.00000 -0.08681 -0.18911 D28 0.66344 0.00187 -0.01051 0.00000 -0.01048 0.65296 D29 -2.43792 0.00019 -0.07171 0.00000 -0.07169 -2.50961 D30 -1.32573 0.00435 -0.01776 0.00000 -0.01780 -1.34353 D31 1.85609 0.00267 -0.07896 0.00000 -0.07900 1.77709 D32 -0.12279 0.00151 0.01958 0.00000 0.01956 -0.10322 D33 3.10654 0.00032 0.00888 0.00000 0.00887 3.11541 D34 3.01424 0.00175 0.01000 0.00000 0.00999 3.02423 D35 -0.03962 0.00055 -0.00071 0.00000 -0.00071 -0.04033 D36 0.05818 -0.00003 -0.00096 0.00000 -0.00096 0.05722 D37 -3.03450 -0.00136 -0.01951 0.00000 -0.01954 -3.05404 D38 3.11265 0.00117 0.00981 0.00000 0.00981 3.12246 D39 0.01997 -0.00015 -0.00875 0.00000 -0.00877 0.01120 D40 -0.01685 -0.00085 0.00105 0.00000 0.00105 -0.01579 D41 -3.12485 -0.00103 -0.01602 0.00000 -0.01602 -3.14087 D42 3.07615 0.00043 0.01944 0.00000 0.01942 3.09558 D43 -0.03185 0.00025 0.00237 0.00000 0.00235 -0.02949 Item Value Threshold Converged? Maximum Force 0.018064 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.270010 0.001800 NO RMS Displacement 0.081820 0.001200 NO Predicted change in Energy=-1.164890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004023 -0.091342 0.206569 2 8 0 0.085743 0.051500 1.646009 3 6 0 1.306215 -0.041982 2.146488 4 6 0 1.286667 0.100916 3.651636 5 6 0 0.120090 -0.363398 4.429040 6 6 0 0.154940 -0.150140 5.884139 7 6 0 1.160699 0.558992 6.455688 8 6 0 2.239919 0.982757 5.653676 9 6 0 2.299859 0.764746 4.262429 10 1 0 3.147199 1.104932 3.678684 11 1 0 3.080556 1.477629 6.132296 12 1 0 1.176724 0.738460 7.523770 13 1 0 -0.644208 -0.592342 6.469972 14 7 0 -0.265895 -1.847892 4.101455 15 8 0 -1.087041 -2.330118 4.831381 16 8 0 0.280533 -2.327211 3.151686 17 1 0 -0.756260 0.180357 4.019973 18 8 0 2.336827 -0.156209 1.557117 19 1 0 -1.048653 0.022982 -0.032069 20 1 0 0.606447 0.682536 -0.267465 21 1 0 0.372061 -1.078232 -0.072288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448817 0.000000 3 C 2.336969 1.322410 0.000000 4 C 3.681117 2.338204 1.512042 0.000000 5 C 4.232818 2.813997 2.592344 1.476770 0.000000 6 C 5.679880 4.243489 3.912438 2.515534 1.471056 7 C 6.388452 4.954401 4.353338 2.844014 2.457839 8 C 5.985307 4.644255 3.771242 2.386315 2.793840 9 C 4.738538 3.500953 2.472922 1.356575 2.460053 10 H 4.833861 3.822826 2.655609 2.114322 3.447088 11 H 6.858642 5.579383 4.619976 3.356643 3.880054 12 H 7.456892 6.017493 5.435166 3.925809 3.450785 13 H 6.316757 4.921176 4.774888 3.485958 2.191339 14 N 4.281175 3.124189 3.091073 2.531923 1.568445 15 O 5.252754 4.146580 4.262850 3.596695 2.342441 16 O 3.708002 2.821927 2.699022 2.675454 2.348178 17 H 3.897935 2.522157 2.795207 2.077387 1.109502 18 O 2.696324 2.262393 1.192714 2.357108 3.633840 19 H 1.085424 2.025738 3.208696 4.362278 4.627823 20 H 1.089271 2.081039 2.615678 4.019992 4.836081 21 H 1.089571 2.076252 2.620959 4.011796 4.564695 6 7 8 9 10 6 C 0.000000 7 C 1.356867 0.000000 8 C 2.384053 1.409793 0.000000 9 C 2.840359 2.480002 1.409501 0.000000 10 H 3.923373 3.457743 2.176850 1.083730 0.000000 11 H 3.357148 2.152749 1.086575 2.148045 2.482651 12 H 2.126510 1.083174 2.165021 3.449416 4.336100 13 H 1.085071 2.140902 3.386069 3.922048 5.004677 14 N 2.497484 3.656593 4.086694 3.665362 4.532892 15 O 2.720867 4.004705 4.766547 4.623092 5.572887 16 O 3.495957 4.474516 4.588577 3.856374 4.502789 17 H 2.101103 3.122628 3.505699 3.120922 4.025955 18 O 4.846008 5.088299 4.253050 2.858012 2.597735 19 H 6.039878 6.874557 6.638039 5.495948 5.704864 20 H 6.224102 6.747092 6.149657 4.836769 4.712317 21 H 6.032208 6.776203 6.365787 5.089474 5.151445 11 12 13 14 15 11 H 0.000000 12 H 2.471264 0.000000 13 H 4.274654 2.489441 0.000000 14 N 5.136354 4.525771 2.707286 0.000000 15 O 5.793115 4.667951 2.429186 1.199840 0.000000 16 O 5.585784 5.414483 3.856934 1.195990 2.166020 17 H 4.567930 4.040359 2.571403 2.088275 2.659001 18 O 4.914756 6.143877 5.763065 4.013677 5.212443 19 H 7.560804 7.909166 6.543602 4.604226 5.402934 20 H 6.907267 7.812278 6.970115 5.123623 6.159726 21 H 7.236383 7.851622 6.638529 4.291794 5.267084 16 17 18 19 20 16 O 0.000000 17 H 2.848993 0.000000 18 O 3.388841 3.968139 0.000000 19 H 4.174498 4.065624 3.744208 0.000000 20 H 4.566770 4.526729 2.650813 1.797159 0.000000 21 H 3.458661 4.427613 2.713926 1.797977 1.786991 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.398562 0.031936 0.746434 2 8 0 1.950819 -0.012038 0.780764 3 6 0 1.395100 -0.781886 -0.139713 4 6 0 -0.112963 -0.748180 -0.035384 5 6 0 -0.800069 0.470673 0.436982 6 6 0 -2.265287 0.412682 0.554369 7 6 0 -2.929482 -0.754275 0.359067 8 6 0 -2.210918 -1.884386 -0.081422 9 6 0 -0.813915 -1.885952 -0.268697 10 1 0 -0.295996 -2.774803 -0.609542 11 1 0 -2.761044 -2.791847 -0.314918 12 1 0 -4.005892 -0.805898 0.468348 13 1 0 -2.781574 1.337913 0.788406 14 7 0 -0.363827 1.750581 -0.357719 15 8 0 -1.020203 2.730692 -0.138247 16 8 0 0.584013 1.616591 -1.074683 17 1 0 -0.380366 0.689054 1.440553 18 8 0 1.936772 -1.487374 -0.934348 19 1 0 3.683413 0.687814 1.563030 20 1 0 3.793381 -0.973542 0.886582 21 1 0 3.717484 0.430598 -0.216127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1581880 0.7363880 0.5103762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.9654857530 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.30D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.010461 0.002631 0.022526 Ang= 2.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.011513 -0.002766 -0.025757 Ang= -3.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.820379348 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0034 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 0.000020700 0.000097517 -0.000012863 2 8 0.003274295 -0.001286720 0.001498237 3 6 -0.000022345 0.002303353 0.000209932 4 6 -0.005207789 0.001550028 -0.003355592 5 6 0.001686609 -0.001530221 -0.000378222 6 6 -0.001808972 -0.002506551 -0.001858415 7 6 0.002215588 0.001929561 0.001282364 8 6 0.000765983 -0.001158253 0.000512356 9 6 0.001348506 -0.000564514 0.001918916 10 1 -0.000378307 0.000432999 -0.000036337 11 1 -0.000818235 0.000433253 0.000019132 12 1 -0.000005424 0.000092256 -0.000953698 13 1 0.000123499 -0.000395626 -0.000148869 14 7 -0.003000841 0.002914644 0.002872909 15 8 0.003444472 0.001826678 -0.003877692 16 8 -0.000612299 -0.004041588 0.001858609 17 1 0.000366687 0.000571941 0.000869979 18 8 -0.001178338 -0.000717582 -0.000644841 19 1 0.001001340 -0.000054908 -0.000191391 20 1 -0.000709242 -0.000792298 0.000265795 21 1 -0.000505887 0.000896030 0.000149691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207789 RMS 0.001702982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005638663 RMS 0.001338946 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 8 7 9 ITU= 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00427 0.00608 0.01028 0.01414 Eigenvalues --- 0.01566 0.01600 0.01610 0.02200 0.02693 Eigenvalues --- 0.02858 0.02871 0.03936 0.03941 0.06149 Eigenvalues --- 0.07226 0.07507 0.10558 0.10906 0.15748 Eigenvalues --- 0.15953 0.15991 0.16000 0.16005 0.16015 Eigenvalues --- 0.16114 0.20123 0.20632 0.21965 0.22046 Eigenvalues --- 0.23266 0.24228 0.24461 0.24744 0.25009 Eigenvalues --- 0.25116 0.27285 0.29388 0.31228 0.31934 Eigenvalues --- 0.31976 0.32045 0.32738 0.33213 0.33220 Eigenvalues --- 0.33307 0.33899 0.36311 0.44146 0.45728 Eigenvalues --- 0.51043 0.53362 0.54936 0.59447 0.94046 Eigenvalues --- 0.96108 0.99093 RFO step: Lambda=-9.28714461D-04 EMin= 2.57231949D-03 Quartic linear search produced a step of 0.00872. Iteration 1 RMS(Cart)= 0.03168390 RMS(Int)= 0.00070991 Iteration 2 RMS(Cart)= 0.00103212 RMS(Int)= 0.00013285 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00013285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73787 -0.00021 0.00000 0.00151 0.00151 2.73938 R2 2.05115 -0.00094 0.00003 -0.00217 -0.00214 2.04901 R3 2.05842 -0.00107 0.00002 -0.00267 -0.00264 2.05578 R4 2.05899 -0.00103 0.00003 -0.00248 -0.00245 2.05654 R5 2.49899 -0.00358 0.00004 -0.00548 -0.00544 2.49355 R6 2.85735 -0.00129 0.00001 -0.00732 -0.00731 2.85003 R7 2.25390 -0.00063 0.00000 -0.00110 -0.00110 2.25280 R8 2.79069 -0.00045 0.00000 -0.00819 -0.00819 2.78250 R9 2.56355 0.00199 -0.00009 -0.01121 -0.01129 2.55226 R10 2.77989 -0.00119 -0.00007 -0.00838 -0.00847 2.77142 R11 2.96393 -0.00078 0.00010 0.00795 0.00805 2.97198 R12 2.09666 -0.00033 0.00004 0.00079 0.00083 2.09748 R13 2.56411 0.00215 -0.00002 0.00320 0.00317 2.56728 R14 2.05049 -0.00001 0.00002 0.00042 0.00045 2.05093 R15 2.66412 -0.00127 -0.00005 -0.00307 -0.00312 2.66101 R16 2.04690 -0.00092 0.00002 -0.00220 -0.00217 2.04473 R17 2.66357 -0.00022 -0.00005 -0.00042 -0.00045 2.66312 R18 2.05333 -0.00043 0.00001 -0.00105 -0.00104 2.05229 R19 2.04795 -0.00014 0.00001 -0.00048 -0.00048 2.04748 R20 2.26737 -0.00546 0.00000 -0.00579 -0.00579 2.26158 R21 2.26009 -0.00012 -0.00002 -0.00264 -0.00266 2.25743 A1 1.83667 0.00051 0.00000 0.00292 0.00292 1.83959 A2 1.90829 0.00022 0.00000 0.00048 0.00049 1.90878 A3 1.90131 0.00010 0.00000 -0.00069 -0.00070 1.90061 A4 1.94535 -0.00038 -0.00001 -0.00158 -0.00159 1.94376 A5 1.94628 -0.00028 -0.00001 -0.00084 -0.00085 1.94543 A6 1.92337 -0.00011 0.00001 -0.00012 -0.00011 1.92326 A7 2.00545 0.00026 -0.00002 0.00072 0.00070 2.00615 A8 1.93705 -0.00153 0.00003 -0.00633 -0.00701 1.93004 A9 2.23602 -0.00051 0.00003 0.00122 0.00054 2.23657 A10 2.10844 0.00210 -0.00005 0.00887 0.00811 2.11655 A11 2.09962 0.00117 -0.00001 0.00310 0.00309 2.10271 A12 2.07691 -0.00018 0.00005 0.00034 0.00038 2.07729 A13 2.10230 -0.00095 0.00000 -0.00316 -0.00317 2.09914 A14 2.04476 0.00046 0.00001 0.00579 0.00579 2.05055 A15 1.96279 0.00390 -0.00003 0.02063 0.02064 1.98344 A16 1.85019 -0.00109 0.00000 -0.00781 -0.00779 1.84240 A17 1.92798 -0.00397 0.00012 -0.01354 -0.01355 1.91443 A18 1.88847 0.00029 -0.00005 -0.00539 -0.00546 1.88301 A19 1.76448 0.00043 -0.00009 -0.00182 -0.00195 1.76253 A20 2.10596 0.00019 -0.00004 -0.00289 -0.00296 2.10300 A21 2.04600 -0.00034 0.00003 0.00024 0.00028 2.04628 A22 2.13114 0.00014 0.00001 0.00268 0.00271 2.13385 A23 2.07704 -0.00013 0.00001 -0.00292 -0.00294 2.07410 A24 2.10938 0.00019 -0.00002 0.00239 0.00237 2.11175 A25 2.09420 -0.00004 0.00000 0.00022 0.00023 2.09443 A26 2.15027 -0.00026 0.00001 -0.00147 -0.00148 2.14879 A27 2.06981 -0.00024 0.00001 -0.00090 -0.00090 2.06891 A28 2.06272 0.00051 -0.00002 0.00262 0.00258 2.06530 A29 2.08099 0.00071 0.00000 0.00375 0.00369 2.08468 A30 2.08868 -0.00037 0.00001 -0.00097 -0.00104 2.08765 A31 2.11340 -0.00034 0.00000 -0.00247 -0.00255 2.11085 A32 2.00618 -0.00212 -0.00002 -0.01006 -0.01026 1.99592 A33 2.01833 0.00564 -0.00014 0.01105 0.01073 2.02907 A34 2.25844 -0.00349 0.00018 -0.00030 -0.00030 2.25814 D1 -3.12913 0.00011 0.00004 0.00786 0.00790 -3.12123 D2 -1.03771 0.00007 0.00003 0.00788 0.00791 -1.02980 D3 1.06513 0.00012 0.00004 0.00760 0.00764 1.07277 D4 -3.12825 0.00052 0.00013 0.03574 0.03577 -3.09248 D5 0.07587 -0.00061 -0.00010 -0.03474 -0.03474 0.04113 D6 0.54754 -0.00040 -0.00016 -0.04357 -0.04378 0.50376 D7 -2.49442 -0.00076 -0.00055 -0.04651 -0.04712 -2.54154 D8 -2.65132 0.00054 0.00006 0.02072 0.02083 -2.63049 D9 0.58990 0.00019 -0.00033 0.01777 0.01750 0.60739 D10 -3.10703 -0.00017 -0.00066 0.00179 0.00116 -3.10586 D11 0.91443 0.00133 -0.00083 -0.00454 -0.00547 0.90896 D12 -0.99826 -0.00035 -0.00071 -0.00749 -0.00820 -1.00646 D13 -0.06652 0.00023 -0.00026 0.00499 0.00475 -0.06177 D14 -2.32825 0.00174 -0.00043 -0.00134 -0.00188 -2.33013 D15 2.04224 0.00006 -0.00031 -0.00429 -0.00461 2.03763 D16 3.06437 0.00051 0.00053 -0.00905 -0.00857 3.05579 D17 -0.09351 0.00067 0.00041 0.01190 0.01230 -0.08121 D18 0.02256 0.00004 0.00014 -0.01237 -0.01227 0.01029 D19 -3.13532 0.00019 0.00002 0.00858 0.00861 -3.12671 D20 0.10826 -0.00038 0.00026 0.00910 0.00936 0.11761 D21 -3.01986 -0.00059 0.00020 0.00632 0.00653 -3.01333 D22 2.38627 0.00178 0.00036 0.03111 0.03138 2.41766 D23 -0.74184 0.00157 0.00029 0.02833 0.02856 -0.71328 D24 -1.98029 0.00052 0.00028 0.01964 0.01993 -1.96037 D25 1.17477 0.00031 0.00022 0.01686 0.01711 1.19188 D26 2.97346 0.00027 0.00018 0.05316 0.05331 3.02677 D27 -0.18911 0.00136 0.00061 0.08417 0.08475 -0.10436 D28 0.65296 -0.00023 0.00007 0.03893 0.03906 0.69201 D29 -2.50961 0.00085 0.00051 0.06994 0.07050 -2.43912 D30 -1.34353 0.00075 0.00013 0.05117 0.05128 -1.29225 D31 1.77709 0.00184 0.00056 0.08217 0.08272 1.85980 D32 -0.10322 0.00026 -0.00014 -0.01484 -0.01497 -0.11819 D33 3.11541 -0.00015 -0.00006 -0.01011 -0.01015 3.10526 D34 3.02423 0.00048 -0.00007 -0.01194 -0.01202 3.01220 D35 -0.04033 0.00006 0.00000 -0.00721 -0.00720 -0.04753 D36 0.05722 0.00002 0.00001 0.00786 0.00790 0.06512 D37 -3.05404 -0.00059 0.00014 -0.00168 -0.00151 -3.05555 D38 3.12246 0.00044 -0.00007 0.00328 0.00323 3.12569 D39 0.01120 -0.00017 0.00006 -0.00626 -0.00619 0.00502 D40 -0.01579 -0.00022 -0.00001 0.00614 0.00613 -0.00966 D41 -3.14087 -0.00038 0.00011 -0.01514 -0.01504 3.12728 D42 3.09558 0.00038 -0.00014 0.01558 0.01548 3.11105 D43 -0.02949 0.00022 -0.00002 -0.00569 -0.00570 -0.03519 Item Value Threshold Converged? Maximum Force 0.005639 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.111606 0.001800 NO RMS Displacement 0.031940 0.001200 NO Predicted change in Energy=-4.822765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004297 -0.114718 0.220776 2 8 0 0.090998 0.053919 1.657392 3 6 0 1.316725 0.004016 2.143463 4 6 0 1.296087 0.121181 3.646937 5 6 0 0.134011 -0.352721 4.417045 6 6 0 0.163508 -0.165087 5.871269 7 6 0 1.164033 0.545092 6.454568 8 6 0 2.245096 0.973524 5.660454 9 6 0 2.306535 0.767543 4.267683 10 1 0 3.150019 1.123904 3.688489 11 1 0 3.080598 1.469662 6.145463 12 1 0 1.175905 0.716865 7.522804 13 1 0 -0.634187 -0.622773 6.447545 14 7 0 -0.284229 -1.831297 4.081948 15 8 0 -1.146101 -2.272007 4.785674 16 8 0 0.300882 -2.354893 3.181659 17 1 0 -0.736463 0.208823 4.018413 18 8 0 2.340937 -0.122382 1.546649 19 1 0 -1.060099 -0.027029 -0.010041 20 1 0 0.575256 0.662388 -0.272875 21 1 0 0.381228 -1.097066 -0.045130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449615 0.000000 3 C 2.335791 1.319531 0.000000 4 C 3.672223 2.327027 1.508174 0.000000 5 C 4.205288 2.789784 2.587518 1.472437 0.000000 6 C 5.653208 4.220187 3.905770 2.512436 1.466575 7 C 6.376559 4.940198 4.347610 2.842522 2.453266 8 C 5.986162 4.637922 3.764445 2.383560 2.785978 9 C 4.742972 3.497354 2.464753 1.350598 2.448910 10 H 4.848600 3.824635 2.646171 2.108137 3.436207 11 H 6.865038 5.575376 4.612523 3.353433 3.871806 12 H 7.443387 6.001631 5.428194 3.923216 3.446055 13 H 6.279134 4.891766 4.766974 3.481786 2.187689 14 N 4.234814 3.094076 3.112740 2.549275 1.572706 15 O 5.176476 4.089804 4.269318 3.603936 2.336286 16 O 3.725365 2.858289 2.770242 2.708848 2.358541 17 H 3.881081 2.506613 2.788003 2.068075 1.109939 18 O 2.694089 2.259551 1.192130 2.358441 3.628051 19 H 1.084290 2.027784 3.207466 4.352823 4.596854 20 H 1.087873 2.081027 2.611881 4.022118 4.818766 21 H 1.088275 2.075471 2.622494 3.994051 4.530582 6 7 8 9 10 6 C 0.000000 7 C 1.358544 0.000000 8 C 2.381991 1.408143 0.000000 9 C 2.834404 2.477350 1.409260 0.000000 10 H 3.917304 3.454035 2.174890 1.083478 0.000000 11 H 3.355144 2.150255 1.086024 2.149000 2.482154 12 H 2.128463 1.082023 2.162727 3.446259 4.331833 13 H 1.085306 2.144191 3.384959 3.915690 4.998348 14 N 2.485638 3.657050 4.093432 3.674306 4.547755 15 O 2.707897 4.007241 4.774823 4.629026 5.585040 16 O 3.471040 4.457227 4.582876 3.866743 4.525095 17 H 2.093521 3.108024 3.488661 3.103891 4.006365 18 O 4.842041 5.091002 4.258356 2.863072 2.606783 19 H 6.008833 6.860413 6.639272 5.501318 5.720914 20 H 6.213273 6.754178 6.171675 4.860561 4.747084 21 H 5.993309 6.749484 6.349412 5.077788 5.151583 11 12 13 14 15 11 H 0.000000 12 H 2.468122 0.000000 13 H 4.274244 2.495445 0.000000 14 N 5.145530 4.523783 2.679375 0.000000 15 O 5.806384 4.670862 2.396632 1.196779 0.000000 16 O 5.580158 5.389517 3.813214 1.194582 2.161826 17 H 4.547967 4.024427 2.569571 2.090608 2.628881 18 O 4.922478 6.146224 5.755045 4.029842 5.222222 19 H 7.568070 7.892835 6.498979 4.538913 5.295867 20 H 6.937110 7.818974 6.948269 5.091333 6.096119 21 H 7.224826 7.822753 6.588691 4.244373 5.200950 16 17 18 19 20 16 O 0.000000 17 H 2.889443 0.000000 18 O 3.437905 3.961023 0.000000 19 H 4.178298 4.048309 3.741580 0.000000 20 H 4.594897 4.510153 2.654084 1.794092 0.000000 21 H 3.464210 4.412137 2.706330 1.795448 1.784711 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.384431 0.048026 0.728296 2 8 0 1.936877 -0.015120 0.772835 3 6 0 1.387771 -0.826122 -0.111427 4 6 0 -0.116660 -0.764502 -0.024953 5 6 0 -0.789058 0.465724 0.425041 6 6 0 -2.251727 0.438618 0.528512 7 6 0 -2.934075 -0.722439 0.349658 8 6 0 -2.230341 -1.864942 -0.077324 9 6 0 -0.832767 -1.885819 -0.257231 10 1 0 -0.325364 -2.788967 -0.574706 11 1 0 -2.791839 -2.768237 -0.296932 12 1 0 -4.010153 -0.758538 0.457021 13 1 0 -2.752250 1.377880 0.741008 14 7 0 -0.336926 1.753528 -0.356329 15 8 0 -0.961969 2.738322 -0.088411 16 8 0 0.561309 1.613364 -1.131284 17 1 0 -0.379671 0.676465 1.434969 18 8 0 1.933737 -1.530461 -0.903262 19 1 0 3.667350 0.731821 1.520803 20 1 0 3.794197 -0.945515 0.896929 21 1 0 3.691135 0.420289 -0.247252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1528317 0.7417931 0.5113086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4844359951 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.24D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002928 -0.000240 0.003887 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.820746057 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0033 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 -0.000036648 0.000205655 0.000578897 2 8 0.000441874 0.001001418 -0.001637212 3 6 -0.001418306 -0.006851935 0.001189327 4 6 -0.005454349 -0.000037961 -0.004516856 5 6 -0.002290646 -0.002970238 -0.002429092 6 6 -0.000600602 -0.000792434 0.000300407 7 6 0.001924797 0.000971089 0.000724150 8 6 0.000216109 -0.000480412 0.001324436 9 6 0.005776767 0.003226911 0.003717544 10 1 0.000138492 0.000148203 -0.000022447 11 1 -0.000290894 0.000323628 -0.000009120 12 1 -0.000077130 -0.000011562 -0.000161363 13 1 0.000181531 -0.000056561 -0.000177052 14 7 0.002107029 0.004041055 0.003712823 15 8 -0.001181790 -0.000208408 -0.002020921 16 8 0.000191322 -0.001367679 -0.000835632 17 1 0.000008235 0.000375238 0.000992203 18 8 0.000458273 0.002474699 -0.000766077 19 1 0.000157169 0.000034872 -0.000009456 20 1 -0.000125802 -0.000141924 -0.000018138 21 1 -0.000125430 0.000116346 0.000063579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851935 RMS 0.001959104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008140225 RMS 0.001089658 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 9 10 DE= -3.67D-04 DEPred=-4.82D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 9.0687D-01 5.9695D-01 Trust test= 7.60D-01 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00257 0.00465 0.01365 0.01516 Eigenvalues --- 0.01602 0.01609 0.01790 0.02227 0.02714 Eigenvalues --- 0.02849 0.02862 0.03848 0.05047 0.06503 Eigenvalues --- 0.07239 0.07591 0.10558 0.10892 0.15750 Eigenvalues --- 0.15946 0.15971 0.16000 0.16002 0.16016 Eigenvalues --- 0.16155 0.20410 0.20706 0.22017 0.22147 Eigenvalues --- 0.23246 0.24244 0.24676 0.24792 0.25019 Eigenvalues --- 0.25254 0.27891 0.29094 0.31822 0.31949 Eigenvalues --- 0.31982 0.32079 0.32746 0.33179 0.33254 Eigenvalues --- 0.33266 0.33476 0.39493 0.44772 0.49822 Eigenvalues --- 0.51757 0.52982 0.55698 0.65680 0.93268 Eigenvalues --- 0.95983 0.99125 RFO step: Lambda=-1.45961410D-03 EMin= 2.27299205D-03 Quartic linear search produced a step of -0.17137. Iteration 1 RMS(Cart)= 0.07436855 RMS(Int)= 0.00307318 Iteration 2 RMS(Cart)= 0.00421388 RMS(Int)= 0.00035217 Iteration 3 RMS(Cart)= 0.00001571 RMS(Int)= 0.00035201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73938 -0.00063 -0.00026 0.00043 0.00017 2.73955 R2 2.04901 -0.00015 0.00037 -0.00159 -0.00122 2.04779 R3 2.05578 -0.00015 0.00045 -0.00253 -0.00208 2.05371 R4 2.05654 -0.00017 0.00042 -0.00207 -0.00165 2.05489 R5 2.49355 0.00014 0.00093 -0.00507 -0.00414 2.48941 R6 2.85003 0.00083 0.00125 -0.00807 -0.00681 2.84322 R7 2.25280 0.00051 0.00019 -0.00150 -0.00132 2.25148 R8 2.78250 0.00023 0.00140 -0.00979 -0.00827 2.77423 R9 2.55226 0.00814 0.00194 -0.00094 0.00112 2.55339 R10 2.77142 0.00117 0.00145 -0.01675 -0.01532 2.75611 R11 2.97198 -0.00278 -0.00138 0.01912 0.01774 2.98973 R12 2.09748 -0.00018 -0.00014 0.00455 0.00440 2.10188 R13 2.56728 0.00215 -0.00054 0.00639 0.00572 2.57299 R14 2.05093 -0.00020 -0.00008 0.00221 0.00213 2.05306 R15 2.66101 -0.00040 0.00053 -0.00956 -0.00914 2.65187 R16 2.04473 -0.00016 0.00037 -0.00178 -0.00140 2.04332 R17 2.66312 0.00083 0.00008 -0.00499 -0.00490 2.65822 R18 2.05229 -0.00008 0.00018 -0.00076 -0.00058 2.05170 R19 2.04748 0.00017 0.00008 0.00019 0.00028 2.04775 R20 2.26158 -0.00027 0.00099 -0.00927 -0.00828 2.25330 R21 2.25743 0.00134 0.00046 -0.00461 -0.00415 2.25328 A1 1.83959 0.00001 -0.00050 0.00439 0.00388 1.84347 A2 1.90878 0.00015 -0.00008 0.00245 0.00237 1.91115 A3 1.90061 -0.00003 0.00012 -0.00081 -0.00069 1.89992 A4 1.94376 -0.00010 0.00027 -0.00410 -0.00383 1.93993 A5 1.94543 -0.00003 0.00015 -0.00243 -0.00228 1.94315 A6 1.92326 0.00000 0.00002 0.00078 0.00080 1.92406 A7 2.00615 0.00060 -0.00012 0.00028 0.00016 2.00631 A8 1.93004 0.00090 0.00120 -0.00605 -0.00660 1.92344 A9 2.23657 -0.00084 -0.00009 0.00053 -0.00131 2.23525 A10 2.11655 -0.00004 -0.00139 0.00622 0.00306 2.11961 A11 2.10271 -0.00075 -0.00053 0.00506 0.00364 2.10635 A12 2.07729 0.00177 -0.00007 0.00943 0.00846 2.08576 A13 2.09914 -0.00098 0.00054 -0.00843 -0.00832 2.09081 A14 2.05055 -0.00008 -0.00099 0.00867 0.00762 2.05817 A15 1.98344 -0.00023 -0.00354 0.03574 0.03209 2.01552 A16 1.84240 0.00002 0.00133 -0.01507 -0.01367 1.82873 A17 1.91443 0.00019 0.00232 -0.01358 -0.01173 1.90269 A18 1.88301 -0.00005 0.00094 -0.01604 -0.01518 1.86783 A19 1.76253 0.00019 0.00033 -0.00545 -0.00510 1.75743 A20 2.10300 0.00080 0.00051 -0.00541 -0.00500 2.09800 A21 2.04628 -0.00051 -0.00005 0.00154 0.00151 2.04780 A22 2.13385 -0.00030 -0.00046 0.00397 0.00353 2.13738 A23 2.07410 0.00056 0.00050 -0.00134 -0.00103 2.07306 A24 2.11175 -0.00034 -0.00041 -0.00012 -0.00045 2.11130 A25 2.09443 -0.00022 -0.00004 0.00066 0.00070 2.09513 A26 2.14879 -0.00007 0.00025 -0.00170 -0.00148 2.14731 A27 2.06891 -0.00007 0.00015 -0.00048 -0.00031 2.06860 A28 2.06530 0.00015 -0.00044 0.00229 0.00186 2.06716 A29 2.08468 -0.00023 -0.00063 0.00426 0.00383 2.08851 A30 2.08765 0.00022 0.00018 -0.00098 -0.00092 2.08672 A31 2.11085 0.00002 0.00044 -0.00335 -0.00304 2.10781 A32 1.99592 0.00108 0.00176 -0.01701 -0.01531 1.98061 A33 2.02907 0.00050 -0.00184 0.01359 0.01169 2.04076 A34 2.25814 -0.00157 0.00005 0.00360 0.00360 2.26174 D1 -3.12123 0.00005 -0.00135 0.01933 0.01798 -3.10325 D2 -1.02980 0.00002 -0.00136 0.01824 0.01688 -1.01292 D3 1.07277 0.00010 -0.00131 0.02018 0.01887 1.09165 D4 -3.09248 -0.00155 -0.00613 -0.04832 -0.05428 3.13642 D5 0.04113 0.00137 0.00595 0.05405 0.05983 0.10096 D6 0.50376 0.00112 0.00750 0.00980 0.01754 0.52131 D7 -2.54154 0.00077 0.00807 -0.06161 -0.05377 -2.59531 D8 -2.63049 -0.00156 -0.00357 -0.08436 -0.08770 -2.71820 D9 0.60739 -0.00191 -0.00300 -0.15577 -0.15901 0.44838 D10 -3.10586 -0.00059 -0.00020 -0.09971 -0.09972 3.07760 D11 0.90896 -0.00055 0.00094 -0.12527 -0.12445 0.78452 D12 -1.00646 -0.00069 0.00140 -0.12650 -0.12493 -1.13139 D13 -0.06177 -0.00008 -0.00081 -0.02640 -0.02728 -0.08905 D14 -2.33013 -0.00005 0.00032 -0.05197 -0.05200 -2.38213 D15 2.03763 -0.00018 0.00079 -0.05319 -0.05248 1.98515 D16 3.05579 0.00045 0.00147 0.07500 0.07634 3.13213 D17 -0.08121 0.00039 -0.00211 0.09180 0.08961 0.00840 D18 0.01029 0.00009 0.00210 0.00298 0.00500 0.01529 D19 -3.12671 0.00003 -0.00148 0.01978 0.01827 -3.10844 D20 0.11761 0.00006 -0.00160 0.04254 0.04103 0.15864 D21 -3.01333 0.00008 -0.00112 0.03169 0.03070 -2.98263 D22 2.41766 -0.00017 -0.00538 0.08947 0.08393 2.50159 D23 -0.71328 -0.00014 -0.00489 0.07862 0.07360 -0.63968 D24 -1.96037 0.00012 -0.00341 0.06894 0.06554 -1.89483 D25 1.19188 0.00015 -0.00293 0.05809 0.05521 1.24708 D26 3.02677 0.00133 -0.00914 0.18686 0.17776 -3.07866 D27 -0.10436 -0.00003 -0.01452 0.16992 0.15544 0.05108 D28 0.69201 0.00148 -0.00669 0.15471 0.14801 0.84002 D29 -2.43912 0.00012 -0.01208 0.13778 0.12569 -2.31343 D30 -1.29225 0.00137 -0.00879 0.18036 0.17155 -1.12071 D31 1.85980 0.00001 -0.01417 0.16342 0.14922 2.00902 D32 -0.11819 -0.00002 0.00257 -0.03433 -0.03171 -0.14990 D33 3.10526 -0.00011 0.00174 -0.02306 -0.02129 3.08397 D34 3.01220 -0.00004 0.00206 -0.02294 -0.02085 2.99135 D35 -0.04753 -0.00013 0.00123 -0.01167 -0.01043 -0.05796 D36 0.06512 -0.00009 -0.00135 0.01048 0.00916 0.07429 D37 -3.05555 -0.00024 0.00026 0.00462 0.00486 -3.05069 D38 3.12569 0.00000 -0.00055 -0.00071 -0.00122 3.12448 D39 0.00502 -0.00016 0.00106 -0.00658 -0.00552 -0.00050 D40 -0.00966 0.00000 -0.00105 0.00559 0.00449 -0.00517 D41 3.12728 0.00006 0.00258 -0.01143 -0.00894 3.11834 D42 3.11105 0.00015 -0.00265 0.01142 0.00877 3.11982 D43 -0.03519 0.00021 0.00098 -0.00561 -0.00466 -0.03985 Item Value Threshold Converged? Maximum Force 0.008140 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.320345 0.001800 NO RMS Displacement 0.074269 0.001200 NO Predicted change in Energy=-9.684275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012777 -0.167490 0.222255 2 8 0 0.095864 -0.014836 1.661504 3 6 0 1.319307 -0.007495 2.149886 4 6 0 1.281275 0.162979 3.644281 5 6 0 0.144267 -0.337279 4.426684 6 6 0 0.206738 -0.212974 5.878503 7 6 0 1.200022 0.513010 6.461776 8 6 0 2.254155 0.980349 5.661981 9 6 0 2.291926 0.809051 4.266294 10 1 0 3.114266 1.203856 3.681377 11 1 0 3.086445 1.484275 6.143780 12 1 0 1.228148 0.657370 7.533007 13 1 0 -0.562376 -0.718303 6.455950 14 7 0 -0.349763 -1.793517 4.054757 15 8 0 -1.315621 -2.137494 4.663534 16 8 0 0.268841 -2.376446 3.218512 17 1 0 -0.723690 0.268629 4.085117 18 8 0 2.349389 -0.015437 1.551235 19 1 0 -1.042883 -0.113789 -0.016456 20 1 0 0.565163 0.634545 -0.260124 21 1 0 0.432193 -1.132061 -0.053669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449705 0.000000 3 C 2.334177 1.317340 0.000000 4 C 3.664500 2.316942 1.504567 0.000000 5 C 4.209910 2.784336 2.583270 1.468060 0.000000 6 C 5.659756 4.223107 3.896488 2.507533 1.458470 7 C 6.387821 4.953826 4.344830 2.840317 2.445243 8 C 5.994325 4.653217 3.766243 2.384471 2.777361 9 C 4.743669 3.505197 2.468180 1.351193 2.439720 10 H 4.844104 3.830906 2.652303 2.108235 3.428042 11 H 6.873152 5.593005 4.615121 3.354393 3.863016 12 H 7.456850 6.017347 5.424789 3.920387 3.437058 13 H 6.284358 4.890282 4.752701 3.475801 2.182303 14 N 4.178932 3.014954 3.099065 2.580049 1.582095 15 O 5.036916 3.938293 4.218787 3.615926 2.329838 16 O 3.731301 2.833971 2.803099 2.766763 2.373478 17 H 3.956550 2.574086 2.827579 2.055574 1.112269 18 O 2.692408 2.256221 1.191434 2.356595 3.637905 19 H 1.083644 2.030292 3.206911 4.345032 4.604428 20 H 1.086775 2.081968 2.605589 3.997445 4.804972 21 H 1.087401 2.074398 2.628169 4.009102 4.559401 6 7 8 9 10 6 C 0.000000 7 C 1.361569 0.000000 8 C 2.379667 1.403308 0.000000 9 C 2.826971 2.469826 1.406668 0.000000 10 H 3.910049 3.445608 2.170839 1.083624 0.000000 11 H 3.353168 2.145477 1.085715 2.147590 2.478475 12 H 2.130295 1.081280 2.158180 3.438902 4.323325 13 H 1.086434 2.149933 3.383586 3.908254 4.991057 14 N 2.476664 3.676362 4.130120 3.714381 4.595993 15 O 2.738158 4.072751 4.843670 4.674860 5.634993 16 O 3.429289 4.442388 4.602183 3.916389 4.596655 17 H 2.076987 3.067393 3.443923 3.069010 3.970839 18 O 4.832725 5.070869 4.230709 2.838067 2.570840 19 H 6.026768 6.884111 6.656744 5.505862 5.717695 20 H 6.207214 6.752907 6.167950 4.847743 4.728368 21 H 6.007180 6.763641 6.360069 5.088084 5.157576 11 12 13 14 15 11 H 0.000000 12 H 2.463126 0.000000 13 H 4.273488 2.501700 0.000000 14 N 5.188012 4.538157 2.639511 0.000000 15 O 5.889526 4.745092 2.407122 1.192397 0.000000 16 O 5.603682 5.360893 3.731135 1.192386 2.157709 17 H 4.498112 3.981047 2.573113 2.095994 2.544480 18 O 4.887111 6.123026 5.747054 4.088351 5.255647 19 H 7.586412 7.921278 6.518310 4.458327 5.106082 20 H 6.934615 7.821314 6.943140 5.034955 5.955162 21 H 7.231779 7.835384 6.598144 4.234164 5.130083 16 17 18 19 20 16 O 0.000000 17 H 2.955088 0.000000 18 O 3.561299 3.993128 0.000000 19 H 4.159958 4.131710 3.738293 0.000000 20 H 4.610290 4.547104 2.624301 1.790304 0.000000 21 H 3.504617 4.519684 2.738285 1.792794 1.783592 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.378826 0.007779 0.668414 2 8 0 1.929646 0.000093 0.706662 3 6 0 1.356583 -0.856586 -0.113755 4 6 0 -0.140271 -0.780629 0.018085 5 6 0 -0.796084 0.476838 0.397407 6 6 0 -2.253965 0.504592 0.428239 7 6 0 -2.964078 -0.649389 0.294301 8 6 0 -2.282377 -1.825582 -0.053734 9 6 0 -0.883559 -1.890154 -0.187346 10 1 0 -0.393023 -2.823600 -0.436933 11 1 0 -2.861916 -2.723883 -0.243384 12 1 0 -4.042830 -0.650618 0.368172 13 1 0 -2.731772 1.471351 0.560214 14 7 0 -0.271518 1.769928 -0.348095 15 8 0 -0.779750 2.778261 0.035017 16 8 0 0.563724 1.609902 -1.183885 17 1 0 -0.444656 0.678915 1.433170 18 8 0 1.879116 -1.677385 -0.801333 19 1 0 3.686751 0.726768 1.418428 20 1 0 3.753141 -0.985728 0.900607 21 1 0 3.702602 0.309115 -0.324967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1418084 0.7534716 0.5078267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7588322219 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.19D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.005907 -0.000156 0.013876 Ang= 1.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.820511106 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0032 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 -0.000576060 -0.000133091 0.000570518 2 8 -0.001989074 -0.003099502 -0.003647014 3 6 -0.002505700 0.011118854 -0.000419773 4 6 -0.000567082 -0.011278694 -0.000471290 5 6 -0.004675323 -0.006630382 -0.005673354 6 6 -0.000203546 0.001323675 0.004407301 7 6 -0.000088510 -0.001922604 0.002216368 8 6 -0.000266147 0.002423693 0.001809430 9 6 0.005638001 0.006114440 -0.000044331 10 1 0.000645316 -0.001278538 -0.000060092 11 1 0.000228769 -0.000050715 -0.000065683 12 1 0.000076066 -0.000432007 0.000428705 13 1 -0.000085499 0.001526420 -0.000393758 14 7 0.003758175 0.012121494 -0.001224681 15 8 -0.005176485 -0.003673808 0.003285129 16 8 0.003699789 -0.001668995 -0.001344341 17 1 -0.000264488 -0.000611690 0.001190908 18 8 0.002070839 -0.003873372 -0.000865985 19 1 -0.000470264 -0.000164577 0.000374417 20 1 0.000609089 0.000499212 0.000128827 21 1 0.000142134 -0.000309815 -0.000201302 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121494 RMS 0.003454007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007919770 RMS 0.001920571 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 9 11 10 DE= 2.35D-04 DEPred=-9.68D-04 R=-2.43D-01 Trust test=-2.43D-01 RLast= 5.28D-01 DXMaxT set to 2.98D-01 ITU= -1 1 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56837. Iteration 1 RMS(Cart)= 0.04192293 RMS(Int)= 0.00101157 Iteration 2 RMS(Cart)= 0.00135451 RMS(Int)= 0.00009116 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00009116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73955 -0.00084 -0.00010 0.00000 -0.00010 2.73945 R2 2.04779 0.00037 0.00069 0.00000 0.00069 2.04848 R3 2.05371 0.00062 0.00118 0.00000 0.00118 2.05489 R4 2.05489 0.00038 0.00094 0.00000 0.00094 2.05583 R5 2.48941 0.00317 0.00235 0.00000 0.00235 2.49176 R6 2.84322 0.00351 0.00387 0.00000 0.00387 2.84709 R7 2.25148 0.00225 0.00075 0.00000 0.00075 2.25223 R8 2.77423 0.00128 0.00470 0.00000 0.00467 2.77890 R9 2.55339 0.00792 -0.00064 0.00000 -0.00067 2.55271 R10 2.75611 0.00509 0.00870 0.00000 0.00871 2.76482 R11 2.98973 -0.00712 -0.01008 0.00000 -0.01008 2.97964 R12 2.10188 -0.00049 -0.00250 0.00000 -0.00250 2.09938 R13 2.57299 0.00094 -0.00325 0.00000 -0.00322 2.56978 R14 2.05306 -0.00086 -0.00121 0.00000 -0.00121 2.05185 R15 2.65187 0.00255 0.00519 0.00000 0.00522 2.65709 R16 2.04332 0.00037 0.00080 0.00000 0.00080 2.04412 R17 2.65822 0.00362 0.00278 0.00000 0.00278 2.66100 R18 2.05170 0.00012 0.00033 0.00000 0.00033 2.05204 R19 2.04775 0.00006 -0.00016 0.00000 -0.00016 2.04760 R20 2.25330 0.00693 0.00471 0.00000 0.00471 2.25801 R21 2.25328 0.00368 0.00236 0.00000 0.00236 2.25564 A1 1.84347 -0.00057 -0.00221 0.00000 -0.00221 1.84127 A2 1.91115 -0.00060 -0.00135 0.00000 -0.00135 1.90980 A3 1.89992 0.00032 0.00039 0.00000 0.00039 1.90031 A4 1.93993 0.00060 0.00218 0.00000 0.00218 1.94211 A5 1.94315 0.00010 0.00130 0.00000 0.00130 1.94445 A6 1.92406 0.00011 -0.00046 0.00000 -0.00046 1.92360 A7 2.00631 0.00133 -0.00009 0.00000 -0.00009 2.00622 A8 1.92344 0.00257 0.00375 0.00000 0.00421 1.92766 A9 2.23525 -0.00110 0.00075 0.00000 0.00121 2.23646 A10 2.11961 -0.00101 -0.00174 0.00000 -0.00128 2.11833 A11 2.10635 -0.00041 -0.00207 0.00000 -0.00185 2.10450 A12 2.08576 0.00081 -0.00481 0.00000 -0.00459 2.08117 A13 2.09081 -0.00043 0.00473 0.00000 0.00484 2.09565 A14 2.05817 -0.00008 -0.00433 0.00000 -0.00432 2.05385 A15 2.01552 -0.00311 -0.01824 0.00000 -0.01821 1.99731 A16 1.82873 0.00092 0.00777 0.00000 0.00775 1.83648 A17 1.90269 0.00271 0.00667 0.00000 0.00679 1.90949 A18 1.86783 -0.00083 0.00863 0.00000 0.00865 1.87648 A19 1.75743 0.00049 0.00290 0.00000 0.00290 1.76032 A20 2.09800 0.00086 0.00284 0.00000 0.00287 2.10087 A21 2.04780 -0.00028 -0.00086 0.00000 -0.00087 2.04693 A22 2.13738 -0.00058 -0.00201 0.00000 -0.00202 2.13537 A23 2.07306 0.00014 0.00059 0.00000 0.00064 2.07370 A24 2.11130 -0.00026 0.00026 0.00000 0.00024 2.11153 A25 2.09513 0.00013 -0.00040 0.00000 -0.00042 2.09471 A26 2.14731 0.00050 0.00084 0.00000 0.00085 2.14816 A27 2.06860 -0.00009 0.00018 0.00000 0.00017 2.06877 A28 2.06716 -0.00041 -0.00106 0.00000 -0.00106 2.06610 A29 2.08851 -0.00096 -0.00218 0.00000 -0.00222 2.08628 A30 2.08672 0.00026 0.00052 0.00000 0.00056 2.08728 A31 2.10781 0.00071 0.00173 0.00000 0.00176 2.10957 A32 1.98061 0.00323 0.00870 0.00000 0.00872 1.98934 A33 2.04076 -0.00283 -0.00665 0.00000 -0.00662 2.03414 A34 2.26174 -0.00038 -0.00204 0.00000 -0.00202 2.25971 D1 -3.10325 -0.00006 -0.01022 0.00000 -0.01022 -3.11347 D2 -1.01292 0.00001 -0.00960 0.00000 -0.00960 -1.02251 D3 1.09165 -0.00003 -0.01073 0.00000 -0.01073 1.08092 D4 3.13642 0.00238 0.03085 0.00000 0.03082 -3.11594 D5 0.10096 -0.00258 -0.03401 0.00000 -0.03398 0.06699 D6 0.52131 -0.00282 -0.00997 0.00000 -0.01004 0.51127 D7 -2.59531 -0.00154 0.03056 0.00000 0.03061 -2.56470 D8 -2.71820 0.00173 0.04985 0.00000 0.04980 -2.66840 D9 0.44838 0.00301 0.09038 0.00000 0.09044 0.53882 D10 3.07760 0.00111 0.05668 0.00000 0.05664 3.13423 D11 0.78452 0.00042 0.07073 0.00000 0.07077 0.85528 D12 -1.13139 0.00069 0.07100 0.00000 0.07097 -1.06042 D13 -0.08905 -0.00016 0.01551 0.00000 0.01552 -0.07353 D14 -2.38213 -0.00085 0.02956 0.00000 0.02965 -2.35248 D15 1.98515 -0.00058 0.02983 0.00000 0.02985 2.01500 D16 3.13213 -0.00111 -0.04339 0.00000 -0.04335 3.08877 D17 0.00840 -0.00150 -0.05093 0.00000 -0.05091 -0.04251 D18 0.01529 0.00016 -0.00284 0.00000 -0.00282 0.01247 D19 -3.10844 -0.00023 -0.01039 0.00000 -0.01038 -3.11882 D20 0.15864 -0.00001 -0.02332 0.00000 -0.02334 0.13530 D21 -2.98263 0.00013 -0.01745 0.00000 -0.01748 -3.00011 D22 2.50159 -0.00187 -0.04770 0.00000 -0.04766 2.45393 D23 -0.63968 -0.00173 -0.04183 0.00000 -0.04180 -0.68148 D24 -1.89483 -0.00052 -0.03725 0.00000 -0.03725 -1.93208 D25 1.24708 -0.00038 -0.03138 0.00000 -0.03139 1.21569 D26 -3.07866 -0.00067 -0.10103 0.00000 -0.10104 3.10349 D27 0.05108 0.00110 -0.08835 0.00000 -0.08836 -0.03728 D28 0.84002 -0.00030 -0.08412 0.00000 -0.08412 0.75590 D29 -2.31343 0.00147 -0.07144 0.00000 -0.07144 -2.38486 D30 -1.12071 -0.00053 -0.09750 0.00000 -0.09749 -1.21820 D31 2.00902 0.00124 -0.08481 0.00000 -0.08481 1.92422 D32 -0.14990 0.00039 0.01802 0.00000 0.01801 -0.13189 D33 3.08397 0.00028 0.01210 0.00000 0.01209 3.09606 D34 2.99135 0.00025 0.01185 0.00000 0.01184 3.00319 D35 -0.05796 0.00014 0.00593 0.00000 0.00592 -0.05204 D36 0.07429 -0.00053 -0.00521 0.00000 -0.00522 0.06907 D37 -3.05069 0.00000 -0.00276 0.00000 -0.00276 -3.05345 D38 3.12448 -0.00045 0.00069 0.00000 0.00068 3.12515 D39 -0.00050 0.00008 0.00314 0.00000 0.00314 0.00263 D40 -0.00517 0.00025 -0.00255 0.00000 -0.00254 -0.00771 D41 3.11834 0.00064 0.00508 0.00000 0.00510 3.12344 D42 3.11982 -0.00027 -0.00498 0.00000 -0.00499 3.11484 D43 -0.03985 0.00011 0.00265 0.00000 0.00265 -0.03720 Item Value Threshold Converged? Maximum Force 0.007920 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.176846 0.001800 NO RMS Displacement 0.042089 0.001200 NO Predicted change in Energy=-3.220636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003075 -0.137652 0.220742 2 8 0 0.092238 0.024226 1.658567 3 6 0 1.317090 -0.000925 2.146186 4 6 0 1.289481 0.139479 3.645993 5 6 0 0.138289 -0.345773 4.421721 6 6 0 0.182232 -0.185667 5.875350 7 6 0 1.179949 0.531302 6.458235 8 6 0 2.249297 0.976565 5.661195 9 6 0 2.300219 0.785650 4.266988 10 1 0 3.134565 1.158593 3.684888 11 1 0 3.083609 1.476004 6.144561 12 1 0 1.199090 0.691184 7.527885 13 1 0 -0.603165 -0.663986 6.452679 14 7 0 -0.312666 -1.815137 4.069906 15 8 0 -1.222038 -2.216014 4.733305 16 8 0 0.288896 -2.363145 3.196653 17 1 0 -0.731455 0.235348 4.047500 18 8 0 2.345700 -0.076267 1.548908 19 1 0 -1.052691 -0.064671 -0.014018 20 1 0 0.571279 0.650326 -0.267799 21 1 0 0.403448 -1.112497 -0.049258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449654 0.000000 3 C 2.335094 1.318585 0.000000 4 C 3.669330 2.323044 1.506617 0.000000 5 C 4.208304 2.788196 2.585836 1.470533 0.000000 6 C 5.657649 4.222962 3.902396 2.510329 1.463079 7 C 6.382700 4.947429 4.346934 2.841519 2.449838 8 C 5.990453 4.645523 3.765606 2.383904 2.782306 9 C 4.743571 3.501257 2.466382 1.350838 2.444995 10 H 4.846317 3.827338 2.648641 2.108184 3.432741 11 H 6.869149 5.583914 4.613991 3.353809 3.868069 12 H 7.450621 6.009895 5.427303 3.921943 3.442213 13 H 6.283439 4.892927 4.761608 3.479246 2.185362 14 N 4.210667 3.059699 3.106150 2.562636 1.576758 15 O 5.117002 4.024923 4.248172 3.610861 2.333533 16 O 3.727004 2.846739 2.782219 2.732436 2.365009 17 H 3.914428 2.535753 2.804881 2.062664 1.110945 18 O 2.693638 2.258366 1.191830 2.357946 3.632954 19 H 1.084011 2.028868 3.207243 4.350072 4.601438 20 H 1.087399 2.081434 2.609154 4.011800 4.813656 21 H 1.087897 2.075008 2.624939 4.000922 4.543988 6 7 8 9 10 6 C 0.000000 7 C 1.359868 0.000000 8 C 2.381051 1.406071 0.000000 9 C 2.831281 2.474118 1.408139 0.000000 10 H 3.914260 3.450431 2.173160 1.083541 0.000000 11 H 3.354343 2.148203 1.085891 2.148388 2.480592 12 H 2.129259 1.081702 2.160765 3.443088 4.328182 13 H 1.085793 2.146681 3.384434 3.912586 4.995307 14 N 2.481879 3.665759 4.109678 3.691897 4.568886 15 O 2.720027 4.036418 4.806631 4.651207 5.609558 16 O 3.453723 4.450811 4.590295 3.886637 4.553993 17 H 2.086411 3.090744 3.469625 3.089022 3.991238 18 O 4.838457 5.082284 4.246017 2.851829 2.590289 19 H 6.018665 6.872403 6.647958 5.503822 5.719387 20 H 6.211965 6.754567 6.170506 4.855083 4.738407 21 H 6.000744 6.756663 6.354574 5.082389 5.153707 11 12 13 14 15 11 H 0.000000 12 H 2.465956 0.000000 13 H 4.273968 2.498135 0.000000 14 N 5.164348 4.530416 2.662169 0.000000 15 O 5.844761 4.703545 2.397508 1.194887 0.000000 16 O 5.589244 5.377449 3.779500 1.193634 2.160062 17 H 4.526766 4.005979 2.571021 2.092935 2.592330 18 O 4.906534 6.136111 5.752234 4.055369 5.239051 19 H 7.576988 7.907094 6.509948 4.504465 5.214789 20 H 6.936274 7.821029 6.947774 5.067105 6.036797 21 H 7.228208 7.829394 6.594666 4.239580 5.170383 16 17 18 19 20 16 O 0.000000 17 H 2.918429 0.000000 18 O 3.489315 3.976048 0.000000 19 H 4.170281 4.085234 3.740580 0.000000 20 H 4.600345 4.526713 2.641388 1.792458 0.000000 21 H 3.480400 4.459610 2.720340 1.794303 1.784229 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.382541 0.032630 0.702913 2 8 0 1.934039 -0.006501 0.745405 3 6 0 1.374775 -0.838440 -0.111199 4 6 0 -0.126671 -0.771894 -0.005717 5 6 0 -0.792870 0.470433 0.412932 6 6 0 -2.254184 0.467028 0.484702 7 6 0 -2.947673 -0.691850 0.325596 8 6 0 -2.252324 -1.849346 -0.066487 9 6 0 -0.853805 -1.888817 -0.225995 10 1 0 -0.352707 -2.805458 -0.513624 11 1 0 -2.820991 -2.751110 -0.272883 12 1 0 -4.025191 -0.713166 0.418223 13 1 0 -2.745972 1.418717 0.661843 14 7 0 -0.309024 1.760425 -0.353867 15 8 0 -0.884410 2.758431 -0.036580 16 8 0 0.562583 1.609225 -1.155242 17 1 0 -0.408446 0.677632 1.434443 18 8 0 1.911252 -1.595287 -0.859418 19 1 0 3.676199 0.732513 1.476870 20 1 0 3.777066 -0.961418 0.899525 21 1 0 3.696764 0.373916 -0.281114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1479541 0.7468122 0.5096450 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.5757943085 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.21D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002893 0.000015 0.005843 Ang= 0.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.003010 0.000166 -0.008036 Ang= -0.98 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821068106 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0032 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 -0.000274599 0.000039009 0.000586342 2 8 -0.000612386 -0.000698448 -0.002424547 3 6 -0.001616924 0.000886711 0.000517008 4 6 -0.003458731 -0.005003376 -0.002815666 5 6 -0.003241194 -0.004506498 -0.003818984 6 6 -0.000411635 0.000166519 0.002061513 7 6 0.001030248 -0.000225980 0.001346916 8 6 -0.000008921 0.000790569 0.001514811 9 6 0.005725324 0.004456990 0.002043665 10 1 0.000339094 -0.000481949 -0.000023480 11 1 -0.000059737 0.000142961 -0.000031602 12 1 -0.000018701 -0.000191814 0.000094604 13 1 0.000103569 0.000593142 -0.000303694 14 7 0.002576937 0.007495820 0.001571967 15 8 -0.002671613 -0.001771683 0.000331608 16 8 0.001690175 -0.001385603 -0.001082394 17 1 -0.000121534 -0.000071857 0.001037974 18 8 0.000963500 -0.000267335 -0.000744703 19 1 -0.000118744 -0.000044829 0.000163903 20 1 0.000205942 0.000133615 0.000033229 21 1 -0.000020071 -0.000055964 -0.000058470 ------------------------------------------------------------------- Cartesian Forces: Max 0.007495820 RMS 0.002006091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007991531 RMS 0.001222823 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 12 ITU= 0 -1 1 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00389 0.00540 0.01349 0.01598 Eigenvalues --- 0.01603 0.01610 0.02156 0.02481 0.02715 Eigenvalues --- 0.02850 0.02923 0.03847 0.06077 0.06297 Eigenvalues --- 0.07172 0.07688 0.10551 0.10883 0.15736 Eigenvalues --- 0.15940 0.15969 0.16002 0.16012 0.16031 Eigenvalues --- 0.16176 0.20615 0.20960 0.22046 0.22428 Eigenvalues --- 0.23205 0.24297 0.24511 0.24925 0.25046 Eigenvalues --- 0.25343 0.27662 0.28910 0.31782 0.31957 Eigenvalues --- 0.31984 0.32086 0.32913 0.33143 0.33244 Eigenvalues --- 0.33341 0.33446 0.41051 0.45082 0.47220 Eigenvalues --- 0.51268 0.54160 0.55220 0.61227 0.95515 Eigenvalues --- 0.96012 0.99232 RFO step: Lambda=-5.40128915D-04 EMin= 2.41825939D-03 Quartic linear search produced a step of 0.02088. Iteration 1 RMS(Cart)= 0.03824658 RMS(Int)= 0.00111168 Iteration 2 RMS(Cart)= 0.00127417 RMS(Int)= 0.00004212 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00004211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73945 -0.00072 0.00000 -0.00206 -0.00206 2.73739 R2 2.04848 0.00008 -0.00001 -0.00049 -0.00050 2.04798 R3 2.05489 0.00019 -0.00002 -0.00038 -0.00040 2.05449 R4 2.05583 0.00005 -0.00001 -0.00070 -0.00071 2.05511 R5 2.49176 0.00137 -0.00004 -0.00035 -0.00039 2.49138 R6 2.84709 0.00189 -0.00006 0.00158 0.00152 2.84861 R7 2.25223 0.00122 -0.00001 0.00079 0.00077 2.25301 R8 2.77890 0.00060 -0.00008 -0.00032 -0.00038 2.77852 R9 2.55271 0.00799 0.00001 0.01361 0.01364 2.56635 R10 2.76482 0.00284 -0.00014 0.00447 0.00433 2.76915 R11 2.97964 -0.00467 0.00016 -0.00812 -0.00796 2.97168 R12 2.09938 -0.00029 0.00004 -0.00013 -0.00009 2.09929 R13 2.56978 0.00162 0.00005 0.00303 0.00306 2.57284 R14 2.05185 -0.00049 0.00002 -0.00096 -0.00094 2.05091 R15 2.65709 0.00085 -0.00008 -0.00086 -0.00096 2.65613 R16 2.04412 0.00007 -0.00001 -0.00053 -0.00054 2.04358 R17 2.66100 0.00202 -0.00004 0.00089 0.00085 2.66184 R18 2.05204 0.00000 -0.00001 -0.00036 -0.00037 2.05167 R19 2.04760 0.00011 0.00000 -0.00007 -0.00007 2.04753 R20 2.25801 0.00281 -0.00007 0.00056 0.00048 2.25849 R21 2.25564 0.00229 -0.00004 0.00164 0.00160 2.25724 A1 1.84127 -0.00025 0.00004 -0.00002 0.00001 1.84128 A2 1.90980 -0.00017 0.00002 0.00011 0.00013 1.90993 A3 1.90031 0.00014 -0.00001 0.00088 0.00088 1.90119 A4 1.94211 0.00021 -0.00003 -0.00023 -0.00026 1.94184 A5 1.94445 0.00003 -0.00002 -0.00093 -0.00095 1.94349 A6 1.92360 0.00004 0.00001 0.00022 0.00023 1.92383 A7 2.00622 0.00091 0.00000 0.00304 0.00304 2.00926 A8 1.92766 0.00149 -0.00005 0.00270 0.00263 1.93029 A9 2.23646 -0.00092 0.00000 -0.00228 -0.00230 2.23416 A10 2.11833 -0.00055 0.00004 -0.00071 -0.00069 2.11764 A11 2.10450 -0.00062 0.00004 -0.00191 -0.00209 2.10241 A12 2.08117 0.00130 0.00008 0.00345 0.00329 2.08446 A13 2.09565 -0.00069 -0.00007 -0.00371 -0.00394 2.09171 A14 2.05385 -0.00009 0.00007 0.00098 0.00106 2.05491 A15 1.99731 -0.00150 0.00029 -0.00104 -0.00076 1.99655 A16 1.83648 0.00041 -0.00012 -0.00016 -0.00028 1.83621 A17 1.90949 0.00131 -0.00010 -0.00004 -0.00015 1.90934 A18 1.87648 -0.00036 -0.00014 -0.00430 -0.00444 1.87204 A19 1.76032 0.00030 -0.00005 0.00485 0.00481 1.76513 A20 2.10087 0.00082 -0.00004 0.00053 0.00046 2.10133 A21 2.04693 -0.00042 0.00001 -0.00067 -0.00065 2.04628 A22 2.13537 -0.00040 0.00003 0.00017 0.00021 2.13557 A23 2.07370 0.00038 -0.00001 0.00028 0.00024 2.07394 A24 2.11153 -0.00031 0.00000 -0.00111 -0.00111 2.11042 A25 2.09471 -0.00006 0.00001 0.00142 0.00143 2.09615 A26 2.14816 0.00016 -0.00001 0.00119 0.00116 2.14932 A27 2.06877 -0.00007 0.00000 -0.00074 -0.00074 2.06803 A28 2.06610 -0.00009 0.00002 -0.00043 -0.00041 2.06569 A29 2.08628 -0.00057 0.00003 0.00033 0.00037 2.08666 A30 2.08728 0.00024 -0.00001 -0.00201 -0.00205 2.08523 A31 2.10957 0.00033 -0.00003 0.00178 0.00172 2.11129 A32 1.98934 0.00197 -0.00014 0.00241 0.00220 1.99154 A33 2.03414 -0.00095 0.00011 0.00052 0.00056 2.03469 A34 2.25971 -0.00102 0.00003 -0.00295 -0.00298 2.25673 D1 -3.11347 0.00001 0.00016 0.00539 0.00555 -3.10792 D2 -1.02251 0.00002 0.00015 0.00517 0.00532 -1.01720 D3 1.08092 0.00004 0.00017 0.00604 0.00621 1.08713 D4 -3.11594 0.00011 -0.00049 -0.00689 -0.00738 -3.12332 D5 0.06699 -0.00031 0.00054 0.00101 0.00154 0.06853 D6 0.51127 -0.00054 0.00016 -0.07982 -0.07970 0.43157 D7 -2.56470 -0.00018 -0.00048 -0.04169 -0.04214 -2.60683 D8 -2.66840 -0.00017 -0.00079 -0.08715 -0.08797 -2.75637 D9 0.53882 0.00019 -0.00143 -0.04901 -0.05041 0.48841 D10 3.13423 0.00016 -0.00090 0.01625 0.01530 -3.13365 D11 0.85528 -0.00013 -0.00112 0.01641 0.01525 0.87053 D12 -1.06042 -0.00005 -0.00113 0.01121 0.01004 -1.05039 D13 -0.07353 -0.00013 -0.00025 -0.02193 -0.02214 -0.09567 D14 -2.35248 -0.00042 -0.00047 -0.02177 -0.02220 -2.37468 D15 2.01500 -0.00034 -0.00047 -0.02698 -0.02740 1.98759 D16 3.08877 -0.00024 0.00069 -0.01865 -0.01800 3.07078 D17 -0.04251 -0.00044 0.00081 -0.03076 -0.02997 -0.07248 D18 0.01247 0.00011 0.00005 0.01922 0.01926 0.03173 D19 -3.11882 -0.00008 0.00016 0.00711 0.00729 -3.11153 D20 0.13530 0.00005 0.00037 0.00940 0.00979 0.14509 D21 -3.00011 0.00013 0.00028 0.00551 0.00581 -2.99430 D22 2.45393 -0.00091 0.00076 0.00876 0.00952 2.46345 D23 -0.68148 -0.00083 0.00066 0.00487 0.00555 -0.67594 D24 -1.93208 -0.00015 0.00059 0.01228 0.01287 -1.91921 D25 1.21569 -0.00007 0.00050 0.00839 0.00890 1.22459 D26 3.10349 0.00049 0.00160 0.05778 0.05938 -3.12032 D27 -0.03728 0.00048 0.00140 0.07761 0.07901 0.04173 D28 0.75590 0.00075 0.00133 0.05738 0.05871 0.81462 D29 -2.38486 0.00074 0.00113 0.07721 0.07834 -2.30652 D30 -1.21820 0.00055 0.00155 0.05995 0.06150 -1.15670 D31 1.92422 0.00053 0.00135 0.07978 0.08113 2.00535 D32 -0.13189 0.00014 -0.00029 0.00539 0.00513 -0.12676 D33 3.09606 0.00006 -0.00019 -0.00257 -0.00274 3.09332 D34 3.00319 0.00006 -0.00019 0.00948 0.00931 3.01251 D35 -0.05204 -0.00003 -0.00009 0.00152 0.00144 -0.05059 D36 0.06907 -0.00028 0.00008 -0.00883 -0.00874 0.06033 D37 -3.05345 -0.00012 0.00004 -0.00943 -0.00939 -3.06284 D38 3.12515 -0.00021 -0.00001 -0.00108 -0.00106 3.12409 D39 0.00263 -0.00005 -0.00005 -0.00168 -0.00172 0.00091 D40 -0.00771 0.00011 0.00004 -0.00395 -0.00394 -0.01164 D41 3.12344 0.00031 -0.00008 0.00829 0.00820 3.13164 D42 3.11484 -0.00004 0.00008 -0.00336 -0.00328 3.11155 D43 -0.03720 0.00016 -0.00004 0.00889 0.00885 -0.02835 Item Value Threshold Converged? Maximum Force 0.007992 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.162221 0.001800 NO RMS Displacement 0.038210 0.001200 NO Predicted change in Energy=-2.832075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005658 -0.160886 0.226353 2 8 0 0.092078 -0.023978 1.665117 3 6 0 1.320752 0.011657 2.141786 4 6 0 1.303380 0.129718 3.644476 5 6 0 0.142887 -0.339797 4.415636 6 6 0 0.184942 -0.186864 5.872396 7 6 0 1.187055 0.521438 6.462080 8 6 0 2.257864 0.969191 5.669303 9 6 0 2.314173 0.782356 4.274297 10 1 0 3.153206 1.150423 3.695910 11 1 0 3.089709 1.468426 6.156676 12 1 0 1.202253 0.677154 7.532118 13 1 0 -0.606785 -0.659697 6.444643 14 7 0 -0.329157 -1.796276 4.056818 15 8 0 -1.286660 -2.164109 4.670211 16 8 0 0.317431 -2.381862 3.240853 17 1 0 -0.715178 0.261048 4.045767 18 8 0 2.345175 0.009577 1.531879 19 1 0 -1.066248 -0.138156 0.004692 20 1 0 0.514785 0.665265 -0.251758 21 1 0 0.440437 -1.107683 -0.069068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448563 0.000000 3 C 2.336239 1.318379 0.000000 4 C 3.671728 2.325669 1.507421 0.000000 5 C 4.195731 2.769058 2.584817 1.470332 0.000000 6 C 5.649319 4.211456 3.904732 2.512918 1.465370 7 C 6.385328 4.950486 4.352321 2.847081 2.453558 8 C 6.002191 4.659455 3.773384 2.390749 2.785365 9 C 4.759955 3.520754 2.475574 1.358056 2.448201 10 H 4.871938 3.856662 2.658943 2.113372 3.435226 11 H 6.885106 5.602425 4.622849 3.360694 3.871002 12 H 7.452218 6.012136 5.432551 3.927298 3.445128 13 H 6.267160 4.872004 4.762426 3.480351 2.186599 14 N 4.177513 3.006446 3.107760 2.558252 1.572548 15 O 5.040014 3.938486 4.233850 3.608612 2.331636 16 O 3.758234 2.844880 2.818428 2.728193 2.362331 17 H 3.907604 2.529901 2.798634 2.062245 1.110898 18 O 2.694415 2.257283 1.192239 2.358567 3.645297 19 H 1.083744 2.027749 3.207395 4.351427 4.578110 20 H 1.087187 2.080419 2.608800 4.011151 4.788843 21 H 1.087519 2.074408 2.629782 4.008271 4.559688 6 7 8 9 10 6 C 0.000000 7 C 1.361488 0.000000 8 C 2.382166 1.405564 0.000000 9 C 2.833184 2.474847 1.408588 0.000000 10 H 3.916123 3.451531 2.174572 1.083504 0.000000 11 H 3.355365 2.147126 1.085696 2.148371 2.482041 12 H 2.129817 1.081415 2.160944 3.443955 4.329745 13 H 1.085297 2.147847 3.385357 3.914322 4.996959 14 N 2.480086 3.668240 4.115895 3.699167 4.576040 15 O 2.742328 4.067213 4.835225 4.669519 5.625637 16 O 3.429372 4.422861 4.570799 3.881657 4.552552 17 H 2.085046 3.086237 3.460680 3.082362 3.984693 18 O 4.852349 5.090199 4.248148 2.849387 2.576330 19 H 5.999817 6.870975 6.660612 5.523053 5.752332 20 H 6.191945 6.748945 6.179778 4.872031 4.772916 21 H 6.017822 6.772545 6.367523 5.093914 5.160738 11 12 13 14 15 11 H 0.000000 12 H 2.465856 0.000000 13 H 4.275032 2.498477 0.000000 14 N 5.172652 4.532193 2.659060 0.000000 15 O 5.878563 4.738984 2.423654 1.195142 0.000000 16 O 5.568866 5.343729 3.752905 1.194481 2.159534 17 H 4.515624 4.000540 2.571795 2.093255 2.568640 18 O 4.906253 6.144493 5.770377 4.097374 5.269181 19 H 7.596051 7.903984 6.477352 4.439864 5.091182 20 H 6.952937 7.814184 6.917748 5.033413 5.956201 21 H 7.239811 7.845000 6.612549 4.253161 5.153607 16 17 18 19 20 16 O 0.000000 17 H 2.949430 0.000000 18 O 3.570899 3.968455 0.000000 19 H 4.173909 4.075893 3.740579 0.000000 20 H 4.639209 4.488309 2.638488 1.791903 0.000000 21 H 3.548836 4.487844 2.727513 1.793188 1.783885 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.377962 0.034522 0.684079 2 8 0 1.929609 0.019816 0.703920 3 6 0 1.367763 -0.861784 -0.099344 4 6 0 -0.134745 -0.772337 -0.016964 5 6 0 -0.785013 0.477084 0.404902 6 6 0 -2.248658 0.494666 0.473781 7 6 0 -2.959434 -0.656332 0.319999 8 6 0 -2.279773 -1.827271 -0.057589 9 6 0 -0.881722 -1.888495 -0.218291 10 1 0 -0.393073 -2.813046 -0.501854 11 1 0 -2.860790 -2.723790 -0.250999 12 1 0 -4.036809 -0.660746 0.413286 13 1 0 -2.726343 1.453486 0.647997 14 7 0 -0.282460 1.759276 -0.354263 15 8 0 -0.797748 2.774754 0.008568 16 8 0 0.529800 1.587879 -1.213124 17 1 0 -0.404419 0.671880 1.430230 18 8 0 1.903662 -1.679753 -0.781380 19 1 0 3.670025 0.779482 1.414993 20 1 0 3.753369 -0.949776 0.952786 21 1 0 3.714398 0.305701 -0.313904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1417991 0.7506090 0.5085539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.2748900708 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.22D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005221 -0.000832 0.005505 Ang= 0.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821410010 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0033 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 -0.000113907 0.000099400 0.000072378 2 8 -0.000860463 -0.000687648 -0.001259966 3 6 0.000108997 0.001328077 0.000394255 4 6 -0.000508607 0.000622463 0.000541826 5 6 -0.002863996 -0.004759795 -0.002846350 6 6 0.000634611 0.000556160 0.001243035 7 6 -0.000625353 -0.001000303 0.000302672 8 6 0.000022595 0.000424748 0.000751282 9 6 0.001256329 -0.000256590 -0.001223694 10 1 0.000084797 -0.000000222 -0.000195128 11 1 0.000123396 0.000225087 -0.000071137 12 1 0.000086991 -0.000191611 0.000276835 13 1 -0.000263983 0.000395782 -0.000098894 14 7 0.003991310 0.005519744 0.002853428 15 8 -0.003201663 -0.000850595 0.000219240 16 8 0.001301860 -0.000587466 -0.001437738 17 1 -0.000047746 0.000030454 0.000966473 18 8 0.000789291 -0.000808083 -0.000600250 19 1 -0.000344097 -0.000079021 0.000142854 20 1 0.000279611 0.000285035 0.000029283 21 1 0.000150026 -0.000265615 -0.000060405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005519744 RMS 0.001410872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004774747 RMS 0.000766348 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 12 13 DE= -3.42D-04 DEPred=-2.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0198D-01 6.9457D-01 Trust test= 1.21D+00 RLast= 2.32D-01 DXMaxT set to 5.02D-01 ITU= 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00328 0.00719 0.01302 0.01603 Eigenvalues --- 0.01609 0.01629 0.02125 0.02525 0.02665 Eigenvalues --- 0.02848 0.02924 0.03769 0.05872 0.06487 Eigenvalues --- 0.07285 0.07814 0.10547 0.10882 0.15674 Eigenvalues --- 0.15923 0.15964 0.16004 0.16017 0.16026 Eigenvalues --- 0.16135 0.20475 0.21144 0.21491 0.22151 Eigenvalues --- 0.22978 0.23482 0.24406 0.24997 0.25059 Eigenvalues --- 0.25215 0.27256 0.28322 0.31774 0.31971 Eigenvalues --- 0.32028 0.32162 0.32686 0.33168 0.33242 Eigenvalues --- 0.33317 0.33509 0.41204 0.44406 0.49969 Eigenvalues --- 0.51015 0.54350 0.57956 0.63238 0.95495 Eigenvalues --- 0.98067 0.99293 RFO step: Lambda=-9.56124006D-04 EMin= 1.94238013D-03 Quartic linear search produced a step of 0.53701. Iteration 1 RMS(Cart)= 0.06838306 RMS(Int)= 0.00430045 Iteration 2 RMS(Cart)= 0.00462116 RMS(Int)= 0.00017818 Iteration 3 RMS(Cart)= 0.00002443 RMS(Int)= 0.00017697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73739 -0.00018 -0.00111 -0.00430 -0.00541 2.73198 R2 2.04798 0.00030 -0.00027 -0.00014 -0.00041 2.04757 R3 2.05449 0.00034 -0.00022 -0.00024 -0.00046 2.05403 R4 2.05511 0.00031 -0.00038 -0.00063 -0.00101 2.05410 R5 2.49138 0.00123 -0.00021 -0.00120 -0.00141 2.48997 R6 2.84861 0.00129 0.00082 0.00420 0.00502 2.85363 R7 2.25301 0.00099 0.00042 0.00202 0.00244 2.25544 R8 2.77852 0.00079 -0.00020 0.00361 0.00350 2.78202 R9 2.56635 0.00052 0.00732 0.01027 0.01771 2.58406 R10 2.76915 0.00108 0.00232 0.00622 0.00852 2.77767 R11 2.97168 -0.00477 -0.00427 -0.02574 -0.03001 2.94167 R12 2.09929 -0.00027 -0.00005 -0.00078 -0.00083 2.09847 R13 2.57284 -0.00030 0.00164 0.00402 0.00555 2.57839 R14 2.05091 -0.00003 -0.00050 -0.00046 -0.00097 2.04995 R15 2.65613 0.00106 -0.00051 -0.00231 -0.00291 2.65322 R16 2.04358 0.00025 -0.00029 -0.00062 -0.00091 2.04267 R17 2.66184 0.00139 0.00046 0.00065 0.00112 2.66296 R18 2.05167 0.00016 -0.00020 -0.00012 -0.00032 2.05135 R19 2.04753 0.00017 -0.00004 0.00050 0.00046 2.04798 R20 2.25849 0.00294 0.00026 0.00162 0.00188 2.26037 R21 2.25724 0.00198 0.00086 0.00437 0.00523 2.26247 A1 1.84128 -0.00024 0.00001 0.00086 0.00086 1.84214 A2 1.90993 -0.00025 0.00007 -0.00051 -0.00044 1.90950 A3 1.90119 0.00003 0.00047 0.00139 0.00186 1.90305 A4 1.94184 0.00027 -0.00014 -0.00032 -0.00046 1.94139 A5 1.94349 0.00009 -0.00051 -0.00232 -0.00283 1.94066 A6 1.92383 0.00008 0.00012 0.00095 0.00107 1.92489 A7 2.00926 0.00020 0.00163 0.00517 0.00680 2.01606 A8 1.93029 0.00095 0.00141 0.00680 0.00793 1.93822 A9 2.23416 -0.00064 -0.00123 -0.00534 -0.00686 2.22730 A10 2.11764 -0.00027 -0.00037 0.00067 0.00001 2.11766 A11 2.10241 0.00025 -0.00112 0.00557 0.00342 2.10582 A12 2.08446 -0.00035 0.00177 0.00494 0.00568 2.09014 A13 2.09171 0.00013 -0.00212 -0.00213 -0.00487 2.08684 A14 2.05491 0.00010 0.00057 0.00147 0.00214 2.05705 A15 1.99655 -0.00093 -0.00041 0.00372 0.00324 1.99978 A16 1.83621 0.00023 -0.00015 -0.00177 -0.00203 1.83417 A17 1.90934 0.00051 -0.00008 -0.01009 -0.01020 1.89914 A18 1.87204 -0.00031 -0.00238 -0.01028 -0.01264 1.85940 A19 1.76513 0.00047 0.00258 0.01932 0.02188 1.78701 A20 2.10133 0.00004 0.00025 0.00114 0.00131 2.10264 A21 2.04628 -0.00008 -0.00035 -0.00204 -0.00236 2.04392 A22 2.13557 0.00004 0.00011 0.00089 0.00103 2.13660 A23 2.07394 0.00002 0.00013 0.00051 0.00047 2.07441 A24 2.11042 -0.00005 -0.00060 -0.00219 -0.00274 2.10768 A25 2.09615 0.00004 0.00077 0.00220 0.00302 2.09917 A26 2.14932 0.00017 0.00063 0.00225 0.00286 2.15218 A27 2.06803 0.00005 -0.00040 -0.00088 -0.00129 2.06674 A28 2.06569 -0.00023 -0.00022 -0.00124 -0.00147 2.06422 A29 2.08666 -0.00044 0.00020 0.00071 0.00110 2.08775 A30 2.08523 0.00009 -0.00110 -0.00493 -0.00614 2.07909 A31 2.11129 0.00035 0.00092 0.00423 0.00504 2.11634 A32 1.99154 0.00118 0.00118 0.00259 0.00373 1.99527 A33 2.03469 -0.00109 0.00030 0.00291 0.00318 2.03787 A34 2.25673 -0.00007 -0.00160 -0.00533 -0.00697 2.24976 D1 -3.10792 -0.00006 0.00298 0.00821 0.01119 -3.09672 D2 -1.01720 0.00000 0.00286 0.00805 0.01091 -1.00629 D3 1.08713 -0.00004 0.00334 0.00975 0.01309 1.10022 D4 -3.12332 0.00028 -0.00396 0.01271 0.00868 -3.11464 D5 0.06853 -0.00061 0.00083 -0.03648 -0.03558 0.03295 D6 0.43157 -0.00021 -0.04280 0.01659 -0.02611 0.40546 D7 -2.60683 -0.00053 -0.02263 -0.07681 -0.09961 -2.70644 D8 -2.75637 0.00060 -0.04724 0.06174 0.01468 -2.74169 D9 0.48841 0.00028 -0.02707 -0.03165 -0.05882 0.42958 D10 -3.13365 -0.00020 0.00822 -0.05019 -0.04194 3.10760 D11 0.87053 -0.00009 0.00819 -0.04021 -0.03197 0.83856 D12 -1.05039 -0.00036 0.00539 -0.06383 -0.05836 -1.10874 D13 -0.09567 0.00009 -0.01189 0.04401 0.03205 -0.06363 D14 -2.37468 0.00020 -0.01192 0.05399 0.04202 -2.33266 D15 1.98759 -0.00007 -0.01472 0.03038 0.01563 2.00322 D16 3.07078 0.00019 -0.00966 0.05913 0.04943 3.12021 D17 -0.07248 0.00024 -0.01609 0.07126 0.05512 -0.01737 D18 0.03173 -0.00013 0.01034 -0.03414 -0.02375 0.00798 D19 -3.11153 -0.00008 0.00391 -0.02202 -0.01807 -3.12960 D20 0.14509 -0.00007 0.00526 -0.03478 -0.02951 0.11558 D21 -2.99430 0.00002 0.00312 -0.02772 -0.02459 -3.01889 D22 2.46345 -0.00082 0.00511 -0.03835 -0.03324 2.43021 D23 -0.67594 -0.00073 0.00298 -0.03129 -0.02832 -0.70426 D24 -1.91921 -0.00019 0.00691 -0.02556 -0.01864 -1.93785 D25 1.22459 -0.00010 0.00478 -0.01850 -0.01372 1.21087 D26 -3.12032 0.00086 0.03189 0.15964 0.19152 -2.92880 D27 0.04173 -0.00018 0.04243 0.15197 0.19439 0.23612 D28 0.81462 0.00109 0.03153 0.16393 0.19539 1.01000 D29 -2.30652 0.00005 0.04207 0.15626 0.19826 -2.10826 D30 -1.15670 0.00102 0.03303 0.17011 0.20321 -0.95349 D31 2.00535 -0.00001 0.04357 0.16245 0.20609 2.21144 D32 -0.12676 0.00012 0.00275 0.01604 0.01879 -0.10798 D33 3.09332 0.00013 -0.00147 0.00825 0.00680 3.10012 D34 3.01251 0.00002 0.00500 0.00860 0.01359 3.02610 D35 -0.05059 0.00004 0.00078 0.00082 0.00160 -0.04899 D36 0.06033 -0.00015 -0.00469 -0.00521 -0.00992 0.05041 D37 -3.06284 -0.00007 -0.00504 -0.01326 -0.01832 -3.08116 D38 3.12409 -0.00017 -0.00057 0.00231 0.00175 3.12584 D39 0.00091 -0.00008 -0.00092 -0.00574 -0.00666 -0.00574 D40 -0.01164 0.00017 -0.00211 0.01473 0.01262 0.00097 D41 3.13164 0.00013 0.00440 0.00242 0.00682 3.13846 D42 3.11155 0.00009 -0.00176 0.02277 0.02101 3.13257 D43 -0.02835 0.00004 0.00475 0.01047 0.01521 -0.01313 Item Value Threshold Converged? Maximum Force 0.004775 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.312503 0.001800 NO RMS Displacement 0.068286 0.001200 NO Predicted change in Energy=-5.675087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010293 -0.207448 0.214788 2 8 0 0.078340 -0.045247 1.648627 3 6 0 1.298899 0.062436 2.133188 4 6 0 1.275972 0.189243 3.637754 5 6 0 0.129705 -0.309037 4.415641 6 6 0 0.190893 -0.193635 5.879703 7 6 0 1.216083 0.478703 6.478539 8 6 0 2.276802 0.943416 5.684691 9 6 0 2.313352 0.803598 4.282941 10 1 0 3.148318 1.177688 3.702084 11 1 0 3.115813 1.426963 6.175213 12 1 0 1.245619 0.599215 7.552328 13 1 0 -0.603029 -0.668114 6.446552 14 7 0 -0.327485 -1.749982 4.044345 15 8 0 -1.385483 -2.065137 4.504841 16 8 0 0.421154 -2.395965 3.369330 17 1 0 -0.733254 0.307119 4.085829 18 8 0 2.325853 0.072283 1.525090 19 1 0 -1.070017 -0.232135 -0.009733 20 1 0 0.476289 0.632400 -0.274436 21 1 0 0.472911 -1.139419 -0.067130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445703 0.000000 3 C 2.338178 1.317635 0.000000 4 C 3.678116 2.333653 1.510075 0.000000 5 C 4.204412 2.780035 2.591254 1.472182 0.000000 6 C 5.668503 4.235174 3.915307 2.519985 1.469878 7 C 6.419453 4.989694 4.366030 2.856122 2.460956 8 C 6.039463 4.701117 3.787557 2.400080 2.790905 9 C 4.792849 3.557447 2.489954 1.367426 2.454360 10 H 4.904759 3.890633 2.669377 2.118217 3.439701 11 H 6.926074 5.646559 4.636926 3.369817 3.876420 12 H 7.487824 6.052401 5.445920 3.936100 3.450941 13 H 6.276817 4.885930 4.770340 3.486409 2.188706 14 N 4.140715 2.968212 3.095562 2.548918 1.556664 15 O 4.873060 3.792188 4.166199 3.594080 2.321128 16 O 3.863533 2.933295 2.888290 2.736067 2.352653 17 H 3.971450 2.592837 2.828838 2.061954 1.110460 18 O 2.693087 2.253972 1.193530 2.362050 3.650172 19 H 1.083529 2.025786 3.207904 4.357223 4.585759 20 H 1.086944 2.077436 2.607336 4.017601 4.796170 21 H 1.086984 2.072853 2.639718 4.017016 4.571932 6 7 8 9 10 6 C 0.000000 7 C 1.364426 0.000000 8 C 2.383680 1.404021 0.000000 9 C 2.837068 2.475926 1.409180 0.000000 10 H 3.920321 3.454101 2.178338 1.083747 0.000000 11 H 3.356906 2.144802 1.085528 2.147842 2.485873 12 H 2.130430 1.080934 2.160991 3.445391 4.333506 13 H 1.084786 2.150670 3.386869 3.918218 5.001170 14 N 2.461599 3.643479 4.089918 3.681266 4.557368 15 O 2.806728 4.139415 4.884236 4.686177 5.631668 16 O 3.347424 4.308458 4.467190 3.827832 4.507677 17 H 2.079131 3.091022 3.467227 3.093081 3.996468 18 O 4.857100 5.092487 4.250124 2.853194 2.576368 19 H 6.023026 6.915868 6.708918 5.563001 5.793060 20 H 6.215884 6.795116 6.232959 4.916685 4.821804 21 H 6.028173 6.783540 6.377748 5.107412 5.170471 11 12 13 14 15 11 H 0.000000 12 H 2.465610 0.000000 13 H 4.277003 2.499273 0.000000 14 N 5.146832 4.505477 2.648955 0.000000 15 O 5.936882 4.827903 2.516773 1.196135 0.000000 16 O 5.454259 5.210405 3.674740 1.197247 2.159345 17 H 4.520497 4.002233 2.557547 2.097148 2.495710 18 O 4.907427 6.145906 5.774714 4.087481 5.217422 19 H 7.650316 7.952238 6.487818 4.392125 4.882704 20 H 7.014015 7.864554 6.930220 4.997366 5.795204 21 H 7.248317 7.853411 6.618748 4.232924 5.021305 16 17 18 19 20 16 O 0.000000 17 H 3.025342 0.000000 18 O 3.622340 3.996332 0.000000 19 H 4.280634 4.144616 3.739022 0.000000 20 H 4.738256 4.536598 2.640627 1.791242 0.000000 21 H 3.659351 4.560085 2.727046 1.790833 1.783909 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.395714 0.017468 0.614958 2 8 0 1.951080 0.022313 0.670337 3 6 0 1.352289 -0.901006 -0.054295 4 6 0 -0.149564 -0.780911 0.047390 5 6 0 -0.776736 0.497377 0.421492 6 6 0 -2.244912 0.557002 0.459496 7 6 0 -2.988030 -0.574377 0.287986 8 6 0 -2.334525 -1.768758 -0.055031 9 6 0 -0.934800 -1.877870 -0.176085 10 1 0 -0.464789 -2.818020 -0.440120 11 1 0 -2.937415 -2.651122 -0.245627 12 1 0 -4.066540 -0.542570 0.352970 13 1 0 -2.696086 1.530201 0.621006 14 7 0 -0.244224 1.733318 -0.360867 15 8 0 -0.579974 2.786986 0.094977 16 8 0 0.414225 1.511430 -1.335860 17 1 0 -0.425320 0.700232 1.455164 18 8 0 1.863408 -1.750541 -0.718797 19 1 0 3.715026 0.798450 1.294767 20 1 0 3.765962 -0.954590 0.930343 21 1 0 3.712201 0.229136 -0.403161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1455310 0.7495434 0.5098763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8138457141 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.23D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.007477 -0.004711 0.011794 Ang= 1.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821566674 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0034 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 -0.000034877 -0.000071250 -0.001071215 2 8 -0.001944518 0.000422549 0.002644706 3 6 0.001384755 -0.001530067 -0.001012639 4 6 0.008903916 -0.000181988 0.005953372 5 6 -0.002364757 0.000622093 -0.001886019 6 6 0.004362422 0.000978958 0.000842578 7 6 -0.005046943 -0.002966257 -0.000954236 8 6 0.000616230 0.001304216 -0.001197592 9 6 -0.006373689 -0.002200635 -0.006554988 10 1 0.000195883 0.000062681 0.000390697 11 1 0.000611965 -0.000309235 -0.000022089 12 1 0.000292305 0.000000609 0.000604944 13 1 -0.000780942 0.000315930 0.000198668 14 7 0.000387235 0.002075467 -0.000860282 15 8 -0.001942481 -0.000279802 0.001614939 16 8 0.001969497 0.001480264 -0.000766155 17 1 -0.000572271 -0.000687523 0.000690199 18 8 -0.000165634 0.001152080 0.001420917 19 1 -0.000515627 0.000002284 0.000236694 20 1 0.000403086 0.000349560 -0.000154715 21 1 0.000614444 -0.000539934 -0.000117787 ------------------------------------------------------------------- Cartesian Forces: Max 0.008903916 RMS 0.002238399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008853508 RMS 0.001369259 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 14 DE= -1.57D-04 DEPred=-5.68D-04 R= 2.76D-01 Trust test= 2.76D-01 RLast= 5.25D-01 DXMaxT set to 5.02D-01 ITU= 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00344 0.00985 0.01167 0.01597 Eigenvalues --- 0.01607 0.01646 0.02105 0.02343 0.02659 Eigenvalues --- 0.02853 0.02886 0.03647 0.05749 0.06797 Eigenvalues --- 0.07288 0.07906 0.10539 0.10877 0.15765 Eigenvalues --- 0.15937 0.15980 0.16003 0.16016 0.16033 Eigenvalues --- 0.16165 0.19590 0.21112 0.21385 0.22126 Eigenvalues --- 0.23274 0.23552 0.24385 0.24998 0.25087 Eigenvalues --- 0.25112 0.27187 0.28747 0.31777 0.31974 Eigenvalues --- 0.32027 0.32167 0.32753 0.33172 0.33242 Eigenvalues --- 0.33321 0.33509 0.39832 0.44131 0.49882 Eigenvalues --- 0.51561 0.53857 0.57321 0.73861 0.95134 Eigenvalues --- 0.96399 0.99405 RFO step: Lambda=-3.48780018D-04 EMin= 2.22973461D-03 Quartic linear search produced a step of -0.40519. Iteration 1 RMS(Cart)= 0.02045991 RMS(Int)= 0.00034877 Iteration 2 RMS(Cart)= 0.00046427 RMS(Int)= 0.00008900 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73198 0.00110 0.00219 -0.00126 0.00093 2.73291 R2 2.04757 0.00046 0.00016 0.00092 0.00108 2.04866 R3 2.05403 0.00052 0.00019 0.00114 0.00132 2.05535 R4 2.05410 0.00077 0.00041 0.00135 0.00176 2.05586 R5 2.48997 0.00079 0.00057 0.00105 0.00162 2.49159 R6 2.85363 -0.00192 -0.00203 0.00143 -0.00060 2.85302 R7 2.25544 -0.00086 -0.00099 0.00100 0.00001 2.25545 R8 2.78202 -0.00038 -0.00142 0.00590 0.00452 2.78654 R9 2.58406 -0.00885 -0.00717 -0.00228 -0.00944 2.57462 R10 2.77767 -0.00078 -0.00345 0.00584 0.00241 2.78008 R11 2.94167 -0.00316 0.01216 -0.02421 -0.01205 2.92962 R12 2.09847 -0.00014 0.00034 -0.00212 -0.00178 2.09668 R13 2.57839 -0.00400 -0.00225 -0.00278 -0.00505 2.57334 R14 2.04995 0.00053 0.00039 0.00033 0.00072 2.05067 R15 2.65322 0.00247 0.00118 0.00330 0.00444 2.65765 R16 2.04267 0.00061 0.00037 0.00093 0.00130 2.04397 R17 2.66296 0.00023 -0.00045 0.00221 0.00173 2.66470 R18 2.05135 0.00033 0.00013 0.00065 0.00078 2.05213 R19 2.04798 -0.00003 -0.00019 0.00041 0.00022 2.04821 R20 2.26037 0.00242 -0.00076 0.00396 0.00320 2.26357 R21 2.26247 0.00086 -0.00212 0.00431 0.00219 2.26466 A1 1.84214 -0.00039 -0.00035 -0.00160 -0.00195 1.84019 A2 1.90950 -0.00007 0.00018 -0.00095 -0.00077 1.90873 A3 1.90305 -0.00014 -0.00075 0.00039 -0.00036 1.90269 A4 1.94139 0.00031 0.00019 0.00185 0.00204 1.94342 A5 1.94066 0.00034 0.00115 0.00045 0.00159 1.94226 A6 1.92489 -0.00008 -0.00043 -0.00024 -0.00067 1.92422 A7 2.01606 -0.00122 -0.00276 -0.00002 -0.00277 2.01328 A8 1.93822 -0.00155 -0.00321 0.00218 -0.00094 1.93728 A9 2.22730 0.00218 0.00278 0.00027 0.00314 2.23044 A10 2.11766 -0.00064 0.00000 -0.00241 -0.00231 2.11534 A11 2.10582 -0.00202 -0.00138 -0.00260 -0.00444 2.10138 A12 2.09014 -0.00038 -0.00230 -0.00258 -0.00534 2.08481 A13 2.08684 0.00238 0.00197 0.00409 0.00566 2.09250 A14 2.05705 -0.00043 -0.00087 -0.00487 -0.00579 2.05126 A15 1.99978 -0.00194 -0.00131 -0.00940 -0.01074 1.98904 A16 1.83417 0.00134 0.00082 0.01301 0.01388 1.84805 A17 1.89914 0.00175 0.00413 -0.00574 -0.00178 1.89736 A18 1.85940 -0.00031 0.00512 -0.00180 0.00332 1.86272 A19 1.78701 -0.00034 -0.00887 0.01344 0.00464 1.79165 A20 2.10264 -0.00059 -0.00053 0.00181 0.00127 2.10390 A21 2.04392 0.00023 0.00096 -0.00191 -0.00097 2.04295 A22 2.13660 0.00035 -0.00042 0.00016 -0.00027 2.13633 A23 2.07441 -0.00041 -0.00019 0.00074 0.00047 2.07488 A24 2.10768 0.00042 0.00111 0.00003 0.00116 2.10884 A25 2.09917 -0.00002 -0.00122 0.00015 -0.00105 2.09812 A26 2.15218 -0.00003 -0.00116 0.00151 0.00028 2.15246 A27 2.06674 0.00028 0.00052 0.00031 0.00087 2.06761 A28 2.06422 -0.00025 0.00060 -0.00181 -0.00117 2.06305 A29 2.08775 -0.00099 -0.00044 -0.00269 -0.00318 2.08457 A30 2.07909 0.00093 0.00249 0.00096 0.00343 2.08252 A31 2.11634 0.00005 -0.00204 0.00177 -0.00030 2.11604 A32 1.99527 0.00089 -0.00151 0.00621 0.00468 1.99995 A33 2.03787 -0.00318 -0.00129 -0.00288 -0.00419 2.03368 A34 2.24976 0.00228 0.00283 -0.00361 -0.00080 2.24895 D1 -3.09672 -0.00008 -0.00453 -0.00267 -0.00720 -3.10393 D2 -1.00629 0.00003 -0.00442 -0.00188 -0.00630 -1.01258 D3 1.10022 -0.00019 -0.00530 -0.00250 -0.00781 1.09241 D4 -3.11464 -0.00006 -0.00352 0.00126 -0.00224 -3.11688 D5 0.03295 0.00044 0.01441 -0.00555 0.00885 0.04180 D6 0.40546 -0.00062 0.01058 -0.07493 -0.06425 0.34122 D7 -2.70644 0.00002 0.04036 -0.03234 0.00793 -2.69851 D8 -2.74169 -0.00108 -0.00595 -0.06861 -0.07448 -2.81617 D9 0.42958 -0.00044 0.02383 -0.02603 -0.00230 0.42729 D10 3.10760 -0.00035 0.01699 0.01370 0.03074 3.13833 D11 0.83856 -0.00052 0.01295 0.03768 0.05060 0.88916 D12 -1.10874 0.00000 0.02365 0.01824 0.04191 -1.06683 D13 -0.06363 -0.00104 -0.01299 -0.02892 -0.04195 -0.10557 D14 -2.33266 -0.00120 -0.01702 -0.00494 -0.02208 -2.35475 D15 2.00322 -0.00068 -0.00633 -0.02438 -0.03077 1.97245 D16 3.12021 -0.00009 -0.02003 -0.00951 -0.02960 3.09062 D17 -0.01737 -0.00034 -0.02233 -0.02265 -0.04503 -0.06239 D18 0.00798 0.00061 0.00962 0.03272 0.04238 0.05036 D19 -3.12960 0.00036 0.00732 0.01958 0.02695 -3.10265 D20 0.11558 0.00081 0.01196 0.00197 0.01386 0.12944 D21 -3.01889 0.00057 0.00996 -0.00642 0.00350 -3.01539 D22 2.43021 -0.00065 0.01347 -0.02245 -0.00902 2.42119 D23 -0.70426 -0.00089 0.01148 -0.03084 -0.01939 -0.72365 D24 -1.93785 -0.00042 0.00755 -0.01044 -0.00293 -1.94078 D25 1.21087 -0.00066 0.00556 -0.01883 -0.01330 1.19757 D26 -2.92880 -0.00079 -0.07760 0.03190 -0.04565 -2.97445 D27 0.23612 -0.00059 -0.07877 0.04348 -0.03523 0.20089 D28 1.01000 -0.00009 -0.07917 0.05314 -0.02605 0.98395 D29 -2.10826 0.00011 -0.08033 0.06472 -0.01563 -2.12389 D30 -0.95349 -0.00025 -0.08234 0.05115 -0.03123 -0.98472 D31 2.21144 -0.00005 -0.08350 0.06273 -0.02081 2.19062 D32 -0.10798 -0.00018 -0.00761 0.02001 0.01235 -0.09563 D33 3.10012 -0.00005 -0.00275 0.00411 0.00133 3.10145 D34 3.02610 0.00007 -0.00551 0.02885 0.02328 3.04938 D35 -0.04899 0.00020 -0.00065 0.01295 0.01226 -0.03673 D36 0.05041 -0.00023 0.00402 -0.01735 -0.01332 0.03709 D37 -3.08116 0.00026 0.00742 -0.01818 -0.01072 -3.09188 D38 3.12584 -0.00034 -0.00071 -0.00153 -0.00228 3.12355 D39 -0.00574 0.00015 0.00270 -0.00236 0.00032 -0.00542 D40 0.00097 0.00007 -0.00511 -0.00997 -0.01505 -0.01408 D41 3.13846 0.00032 -0.00276 0.00345 0.00070 3.13916 D42 3.13257 -0.00042 -0.00851 -0.00914 -0.01763 3.11493 D43 -0.01313 -0.00016 -0.00616 0.00429 -0.00189 -0.01502 Item Value Threshold Converged? Maximum Force 0.008854 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.073790 0.001800 NO RMS Displacement 0.020530 0.001200 NO Predicted change in Energy=-3.114435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011099 -0.206393 0.222008 2 8 0 0.084105 -0.070155 1.658621 3 6 0 1.307400 0.056893 2.133832 4 6 0 1.294917 0.156975 3.640215 5 6 0 0.126808 -0.310140 4.409433 6 6 0 0.183724 -0.186681 5.874292 7 6 0 1.211519 0.475809 6.473557 8 6 0 2.276202 0.938463 5.679656 9 6 0 2.318576 0.790703 4.277962 10 1 0 3.155749 1.162498 3.698588 11 1 0 3.114458 1.424338 6.170082 12 1 0 1.238853 0.601265 7.547529 13 1 0 -0.623702 -0.640657 6.439582 14 7 0 -0.331033 -1.746715 4.048837 15 8 0 -1.378779 -2.071458 4.530047 16 8 0 0.414314 -2.390323 3.365897 17 1 0 -0.728241 0.309941 4.069706 18 8 0 2.328945 0.111331 1.519011 19 1 0 -1.072330 -0.259207 0.006890 20 1 0 0.446730 0.658145 -0.253318 21 1 0 0.499326 -1.117690 -0.082239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446196 0.000000 3 C 2.337270 1.318490 0.000000 4 C 3.677207 2.333316 1.509755 0.000000 5 C 4.190980 2.761591 2.589763 1.474575 0.000000 6 C 5.655674 4.218457 3.913185 2.518720 1.471153 7 C 6.406407 4.975213 4.360951 2.852444 2.460675 8 C 6.027301 4.689489 3.780027 2.394360 2.791481 9 C 4.782504 3.548927 2.481582 1.362428 2.456214 10 H 4.897897 3.887916 2.662183 2.115934 3.442157 11 H 6.914331 5.636473 4.628896 3.364100 3.877415 12 H 7.475155 6.038500 5.441430 3.932892 3.451804 13 H 6.262754 4.866626 4.770242 3.486226 2.189523 14 N 4.137580 2.948953 3.099147 2.536676 1.550288 15 O 4.889602 3.793459 4.181780 3.592543 2.320255 16 O 3.851566 2.899484 2.881745 2.709140 2.344950 17 H 3.947869 2.572490 2.820545 2.073892 1.109515 18 O 2.694248 2.256487 1.193534 2.360255 3.658085 19 H 1.084102 2.025167 3.207322 4.356388 4.563213 20 H 1.087643 2.077843 2.607823 4.016241 4.772963 21 H 1.087917 2.073725 2.635072 4.014275 4.578868 6 7 8 9 10 6 C 0.000000 7 C 1.361754 0.000000 8 C 2.383756 1.406370 0.000000 9 C 2.839215 2.478986 1.410097 0.000000 10 H 3.922614 3.457170 2.179088 1.083865 0.000000 11 H 3.357391 2.147785 1.085941 2.148264 2.485669 12 H 2.129291 1.081621 2.163041 3.448443 4.336338 13 H 1.085165 2.148415 3.388296 3.921530 5.004864 14 N 2.455802 3.632953 4.082575 3.675788 4.554541 15 O 2.792990 4.120127 4.872382 4.682515 5.631318 16 O 3.346828 4.302069 4.461045 3.817985 4.499854 17 H 2.082029 3.093328 3.466072 3.091537 3.993740 18 O 4.864078 5.092054 4.242393 2.841385 2.557169 19 H 6.000778 6.897391 6.695323 5.553613 5.790210 20 H 6.191163 6.772665 6.214959 4.904475 4.817750 21 H 6.037106 6.784167 6.370595 5.095389 5.152717 11 12 13 14 15 11 H 0.000000 12 H 2.468340 0.000000 13 H 4.279097 2.497805 0.000000 14 N 5.140688 4.496487 2.650411 0.000000 15 O 5.924482 4.806313 2.502730 1.197828 0.000000 16 O 5.450310 5.207256 3.685967 1.198409 2.161505 17 H 4.518827 4.006193 2.555558 2.094765 2.511209 18 O 4.896273 6.145842 5.787541 4.114346 5.251488 19 H 7.638616 7.933677 6.459590 4.370302 4.882326 20 H 6.997421 7.841168 6.901277 4.989670 5.802051 21 H 7.238256 7.855894 6.634976 4.260395 5.070516 16 17 18 19 20 16 O 0.000000 17 H 3.015328 0.000000 18 O 3.651722 3.986462 0.000000 19 H 4.246727 4.116892 3.740652 0.000000 20 H 4.732116 4.493366 2.642515 1.793540 0.000000 21 H 3.676474 4.558914 2.724335 1.793053 1.784831 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.389408 0.046293 0.619061 2 8 0 1.943558 0.052028 0.650150 3 6 0 1.359842 -0.893156 -0.060004 4 6 0 -0.143464 -0.775061 0.014047 5 6 0 -0.773000 0.493968 0.423464 6 6 0 -2.242701 0.540001 0.469864 7 6 0 -2.976576 -0.593080 0.291175 8 6 0 -2.313586 -1.784498 -0.053562 9 6 0 -0.912903 -1.881860 -0.183872 10 1 0 -0.436809 -2.818719 -0.449192 11 1 0 -2.909400 -2.672963 -0.240381 12 1 0 -4.055720 -0.571299 0.361001 13 1 0 -2.700648 1.506465 0.653752 14 7 0 -0.261078 1.731506 -0.357452 15 8 0 -0.625993 2.784277 0.082210 16 8 0 0.407334 1.513032 -1.327853 17 1 0 -0.414610 0.691947 1.454670 18 8 0 1.881430 -1.765616 -0.685530 19 1 0 3.695353 0.851625 1.277174 20 1 0 3.753902 -0.915100 0.973794 21 1 0 3.722724 0.222088 -0.401507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1455020 0.7529901 0.5101555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4957303471 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.22D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001415 0.000322 -0.004229 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821856279 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0033 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 -0.000076919 0.000036341 -0.001086754 2 8 -0.000542852 0.000295514 0.001886450 3 6 0.001660407 -0.002248288 -0.000154110 4 6 0.001138833 0.004058607 0.002436445 5 6 0.000452349 -0.000478998 -0.000542580 6 6 0.001889418 0.000738043 0.000356809 7 6 -0.002286473 -0.000898250 -0.000550266 8 6 0.000390031 0.000465991 -0.000238553 9 6 -0.002641030 -0.002884546 -0.002950408 10 1 -0.000037694 0.000126815 0.000262312 11 1 0.000172661 -0.000131912 0.000025169 12 1 0.000282755 -0.000032885 0.000114660 13 1 -0.000279499 -0.000114604 0.000077111 14 7 0.000033539 -0.000930931 0.000525913 15 8 -0.000452748 0.000568758 -0.000188033 16 8 0.000495715 0.001121664 -0.000470443 17 1 0.000081005 -0.000184258 0.000189181 18 8 -0.000461060 0.000594075 0.000359975 19 1 -0.000028564 -0.000039853 0.000045802 20 1 0.000024146 -0.000029479 -0.000087978 21 1 0.000185981 -0.000031804 -0.000010703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058607 RMS 0.001105429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004432728 RMS 0.000648779 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 14 15 DE= -2.90D-04 DEPred=-3.11D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4422D-01 5.4458D-01 Trust test= 9.30D-01 RLast= 1.82D-01 DXMaxT set to 5.45D-01 ITU= 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00346 0.01058 0.01407 0.01583 Eigenvalues --- 0.01605 0.01746 0.02169 0.02606 0.02695 Eigenvalues --- 0.02850 0.02887 0.03729 0.05911 0.06832 Eigenvalues --- 0.07276 0.08062 0.10546 0.10887 0.15761 Eigenvalues --- 0.15943 0.15981 0.16000 0.16016 0.16051 Eigenvalues --- 0.16256 0.19889 0.21068 0.21845 0.22102 Eigenvalues --- 0.23178 0.23569 0.24378 0.24945 0.25102 Eigenvalues --- 0.25113 0.27124 0.28794 0.31779 0.31974 Eigenvalues --- 0.32024 0.32176 0.32877 0.33175 0.33242 Eigenvalues --- 0.33318 0.33491 0.38771 0.43928 0.49766 Eigenvalues --- 0.51650 0.53293 0.56509 0.67564 0.93600 Eigenvalues --- 0.95627 0.99375 RFO step: Lambda=-1.24527283D-04 EMin= 2.08057621D-03 Quartic linear search produced a step of -0.06371. Iteration 1 RMS(Cart)= 0.01634589 RMS(Int)= 0.00012445 Iteration 2 RMS(Cart)= 0.00015666 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73291 0.00113 -0.00006 0.00189 0.00183 2.73474 R2 2.04866 0.00002 -0.00007 0.00004 -0.00003 2.04863 R3 2.05535 0.00002 -0.00008 0.00012 0.00003 2.05538 R4 2.05586 0.00012 -0.00011 0.00041 0.00029 2.05616 R5 2.49159 0.00011 -0.00010 0.00048 0.00038 2.49197 R6 2.85302 -0.00085 0.00004 -0.00130 -0.00126 2.85177 R7 2.25545 -0.00055 0.00000 -0.00033 -0.00033 2.25512 R8 2.78654 -0.00105 -0.00029 -0.00239 -0.00268 2.78386 R9 2.57462 -0.00443 0.00060 -0.00615 -0.00555 2.56907 R10 2.78008 -0.00035 -0.00015 0.00028 0.00012 2.78020 R11 2.92962 -0.00070 0.00077 -0.00303 -0.00227 2.92735 R12 2.09668 -0.00022 0.00011 -0.00060 -0.00048 2.09620 R13 2.57334 -0.00178 0.00032 -0.00212 -0.00180 2.57154 R14 2.05067 0.00029 -0.00005 0.00065 0.00061 2.05127 R15 2.65765 0.00070 -0.00028 0.00108 0.00080 2.65845 R16 2.04397 0.00012 -0.00008 0.00032 0.00023 2.04420 R17 2.66470 0.00015 -0.00011 0.00091 0.00080 2.66550 R18 2.05213 0.00009 -0.00005 0.00023 0.00018 2.05231 R19 2.04821 -0.00013 -0.00001 -0.00024 -0.00025 2.04795 R20 2.26357 0.00017 -0.00020 0.00039 0.00019 2.26376 R21 2.26466 -0.00003 -0.00014 0.00028 0.00014 2.26480 A1 1.84019 -0.00004 0.00012 -0.00027 -0.00014 1.84005 A2 1.90873 0.00014 0.00005 0.00056 0.00061 1.90934 A3 1.90269 -0.00010 0.00002 -0.00050 -0.00048 1.90221 A4 1.94342 0.00003 -0.00013 0.00062 0.00049 1.94391 A5 1.94226 0.00007 -0.00010 0.00031 0.00021 1.94247 A6 1.92422 -0.00010 0.00004 -0.00070 -0.00066 1.92356 A7 2.01328 -0.00047 0.00018 -0.00100 -0.00083 2.01246 A8 1.93728 -0.00101 0.00006 -0.00221 -0.00216 1.93512 A9 2.23044 0.00065 -0.00020 0.00173 0.00153 2.23197 A10 2.11534 0.00035 0.00015 0.00038 0.00053 2.11587 A11 2.10138 -0.00092 0.00028 -0.00222 -0.00195 2.09943 A12 2.08481 -0.00002 0.00034 0.00068 0.00101 2.08582 A13 2.09250 0.00099 -0.00036 0.00295 0.00257 2.09507 A14 2.05126 -0.00002 0.00037 -0.00069 -0.00032 2.05094 A15 1.98904 -0.00089 0.00068 -0.00138 -0.00070 1.98834 A16 1.84805 0.00025 -0.00088 0.00278 0.00190 1.84995 A17 1.89736 0.00088 0.00011 0.00057 0.00070 1.89807 A18 1.86272 -0.00008 -0.00021 -0.00218 -0.00240 1.86033 A19 1.79165 -0.00013 -0.00030 0.00117 0.00087 1.79252 A20 2.10390 -0.00032 -0.00008 0.00006 -0.00002 2.10388 A21 2.04295 0.00007 0.00006 -0.00056 -0.00049 2.04246 A22 2.13633 0.00025 0.00002 0.00048 0.00050 2.13683 A23 2.07488 -0.00028 -0.00003 -0.00048 -0.00051 2.07437 A24 2.10884 0.00037 -0.00007 0.00135 0.00127 2.11011 A25 2.09812 -0.00010 0.00007 -0.00108 -0.00102 2.09710 A26 2.15246 -0.00016 -0.00002 -0.00028 -0.00030 2.15216 A27 2.06761 0.00012 -0.00006 0.00024 0.00018 2.06779 A28 2.06305 0.00004 0.00007 -0.00004 0.00002 2.06307 A29 2.08457 -0.00021 0.00020 -0.00085 -0.00065 2.08392 A30 2.08252 0.00035 -0.00022 0.00238 0.00216 2.08468 A31 2.11604 -0.00015 0.00002 -0.00157 -0.00155 2.11449 A32 1.99995 0.00019 -0.00030 0.00048 0.00019 2.00014 A33 2.03368 -0.00143 0.00027 -0.00265 -0.00238 2.03130 A34 2.24895 0.00126 0.00005 0.00211 0.00216 2.25111 D1 -3.10393 -0.00012 0.00046 -0.00359 -0.00313 -3.10706 D2 -1.01258 -0.00003 0.00040 -0.00272 -0.00232 -1.01491 D3 1.09241 -0.00013 0.00050 -0.00355 -0.00306 1.08935 D4 -3.11688 -0.00021 0.00014 0.00005 0.00019 -3.11669 D5 0.04180 0.00024 -0.00056 0.00660 0.00604 0.04785 D6 0.34122 0.00028 0.00409 -0.01500 -0.01093 0.33029 D7 -2.69851 -0.00035 -0.00051 -0.03102 -0.03151 -2.73002 D8 -2.81617 -0.00014 0.00474 -0.02104 -0.01632 -2.83248 D9 0.42729 -0.00077 0.00015 -0.03706 -0.03689 0.39040 D10 3.13833 -0.00054 -0.00196 -0.00572 -0.00768 3.13066 D11 0.88916 -0.00091 -0.00322 -0.00447 -0.00769 0.88147 D12 -1.06683 -0.00046 -0.00267 -0.00685 -0.00952 -1.07635 D13 -0.10557 0.00004 0.00267 0.01023 0.01292 -0.09266 D14 -2.35475 -0.00034 0.00141 0.01148 0.01290 -2.34185 D15 1.97245 0.00011 0.00196 0.00910 0.01107 1.98352 D16 3.09062 0.00031 0.00189 0.00564 0.00756 3.09817 D17 -0.06239 0.00036 0.00287 0.00161 0.00450 -0.05790 D18 0.05036 -0.00021 -0.00270 -0.00999 -0.01270 0.03766 D19 -3.10265 -0.00015 -0.00172 -0.01402 -0.01576 -3.11841 D20 0.12944 0.00013 -0.00088 -0.00523 -0.00610 0.12335 D21 -3.01539 0.00015 -0.00022 -0.00757 -0.00779 -3.02318 D22 2.42119 -0.00031 0.00057 -0.00729 -0.00671 2.41448 D23 -0.72365 -0.00030 0.00124 -0.00964 -0.00840 -0.73204 D24 -1.94078 -0.00011 0.00019 -0.00673 -0.00653 -1.94732 D25 1.19757 -0.00010 0.00085 -0.00908 -0.00822 1.18934 D26 -2.97445 0.00044 0.00291 0.02271 0.02561 -2.94884 D27 0.20089 -0.00030 0.00224 0.02431 0.02655 0.22744 D28 0.98395 0.00045 0.00166 0.02437 0.02603 1.00998 D29 -2.12389 -0.00029 0.00100 0.02597 0.02697 -2.09692 D30 -0.98472 0.00025 0.00199 0.02606 0.02805 -0.95667 D31 2.19062 -0.00049 0.00133 0.02766 0.02899 2.21961 D32 -0.09563 -0.00020 -0.00079 0.00004 -0.00074 -0.09637 D33 3.10145 0.00007 -0.00008 0.00449 0.00441 3.10586 D34 3.04938 -0.00021 -0.00148 0.00252 0.00105 3.05043 D35 -0.03673 0.00006 -0.00078 0.00697 0.00620 -0.03053 D36 0.03709 0.00007 0.00085 0.00041 0.00125 0.03834 D37 -3.09188 0.00027 0.00068 0.00784 0.00852 -3.08337 D38 3.12355 -0.00018 0.00015 -0.00394 -0.00379 3.11976 D39 -0.00542 0.00001 -0.00002 0.00350 0.00348 -0.00194 D40 -0.01408 0.00017 0.00096 0.00484 0.00580 -0.00828 D41 3.13916 0.00012 -0.00004 0.00893 0.00888 -3.13514 D42 3.11493 -0.00002 0.00112 -0.00258 -0.00146 3.11348 D43 -0.01502 -0.00007 0.00012 0.00151 0.00163 -0.01338 Item Value Threshold Converged? Maximum Force 0.004433 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.066538 0.001800 NO RMS Displacement 0.016360 0.001200 NO Predicted change in Energy=-6.413232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013728 -0.220491 0.226214 2 8 0 0.081792 -0.079167 1.663289 3 6 0 1.304252 0.068980 2.135084 4 6 0 1.290781 0.171949 3.640597 5 6 0 0.124902 -0.300473 4.407233 6 6 0 0.182611 -0.183873 5.872685 7 6 0 1.212683 0.470958 6.474291 8 6 0 2.279660 0.931612 5.681558 9 6 0 2.319909 0.789908 4.278751 10 1 0 3.162946 1.152919 3.702572 11 1 0 3.124177 1.404513 6.174135 12 1 0 1.244009 0.588615 7.549161 13 1 0 -0.627996 -0.635759 6.435709 14 7 0 -0.329469 -1.735004 4.039340 15 8 0 -1.389584 -2.054915 4.496338 16 8 0 0.431616 -2.381178 3.376343 17 1 0 -0.732023 0.319911 4.073676 18 8 0 2.323408 0.144342 1.518847 19 1 0 -1.074182 -0.294417 0.013567 20 1 0 0.426817 0.651126 -0.252543 21 1 0 0.513859 -1.122612 -0.076659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447164 0.000000 3 C 2.337659 1.318692 0.000000 4 C 3.676107 2.331192 1.509090 0.000000 5 C 4.184081 2.753191 2.586508 1.473155 0.000000 6 C 5.650003 4.211905 3.910457 2.517314 1.471216 7 C 6.404737 4.972654 4.358748 2.850496 2.459899 8 C 6.028910 4.690286 3.777966 2.391755 2.790147 9 C 4.784331 3.550366 2.479234 1.359492 2.454281 10 H 4.905362 3.894897 2.662083 2.114509 3.440728 11 H 6.918443 5.639605 4.627063 3.361454 3.876154 12 H 7.474096 6.036569 5.439290 3.930989 3.451752 13 H 6.253608 4.856911 4.767139 3.485219 2.189518 14 N 4.115018 2.925158 3.090242 2.533906 1.549089 15 O 4.846860 3.754290 4.164517 3.588255 2.319412 16 O 3.845804 2.890706 2.881924 2.706742 2.342251 17 H 3.951069 2.575174 2.822680 2.073930 1.109260 18 O 2.695591 2.257358 1.193359 2.359852 3.657056 19 H 1.084088 2.025880 3.207778 4.354985 4.554354 20 H 1.087660 2.079131 2.609512 4.016539 4.765523 21 H 1.088072 2.074338 2.633709 4.012167 4.575203 6 7 8 9 10 6 C 0.000000 7 C 1.360802 0.000000 8 C 2.382950 1.406794 0.000000 9 C 2.838471 2.479531 1.410520 0.000000 10 H 3.921582 3.457026 2.178430 1.083730 0.000000 11 H 3.356583 2.148354 1.086037 2.148737 2.484639 12 H 2.129290 1.081744 2.162906 3.448719 4.335552 13 H 1.085486 2.148118 3.388194 3.921115 5.004064 14 N 2.455482 3.629530 4.076185 3.667657 4.544280 15 O 2.804804 4.130875 4.877237 4.679818 5.625460 16 O 3.334948 4.282759 4.438903 3.799444 4.478441 17 H 2.080093 3.093162 3.468386 3.094712 4.000301 18 O 4.862782 5.088891 4.236728 2.834402 2.547686 19 H 5.993414 6.896122 6.699069 5.557644 5.801447 20 H 6.186702 6.774979 6.222962 4.912808 4.835404 21 H 6.032052 6.778109 6.363564 5.088138 5.145706 11 12 13 14 15 11 H 0.000000 12 H 2.468080 0.000000 13 H 4.279010 2.498653 0.000000 14 N 5.132406 4.493761 2.653308 0.000000 15 O 5.929307 4.821182 2.520948 1.197929 0.000000 16 O 5.423005 5.185756 3.678177 1.198481 2.162778 17 H 4.523115 4.006982 2.550162 2.094255 2.500165 18 O 4.888862 6.142245 5.787476 4.113707 5.242947 19 H 7.646253 7.933406 6.446666 4.340130 4.826393 20 H 7.010388 7.844635 6.892128 4.968485 5.759674 21 H 7.229976 7.849494 6.629615 4.245901 5.040296 16 17 18 19 20 16 O 0.000000 17 H 3.022616 0.000000 18 O 3.661614 3.986682 0.000000 19 H 4.234414 4.120553 3.741924 0.000000 20 H 4.729028 4.490967 2.644184 1.793841 0.000000 21 H 3.676136 4.567097 2.724937 1.793299 1.784561 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.386281 0.041386 0.602106 2 8 0 1.939620 0.053130 0.638399 3 6 0 1.350692 -0.904255 -0.051185 4 6 0 -0.151026 -0.777386 0.026924 5 6 0 -0.769056 0.498606 0.427012 6 6 0 -2.238458 0.558255 0.469144 7 6 0 -2.981741 -0.567139 0.288029 8 6 0 -2.328065 -1.764344 -0.056174 9 6 0 -0.927404 -1.873714 -0.181689 10 1 0 -0.460641 -2.812910 -0.454663 11 1 0 -2.931432 -2.645625 -0.253072 12 1 0 -4.061233 -0.535947 0.350442 13 1 0 -2.687573 1.529080 0.653735 14 7 0 -0.243236 1.725170 -0.359582 15 8 0 -0.576110 2.785068 0.088577 16 8 0 0.401688 1.491156 -1.342265 17 1 0 -0.414222 0.699917 1.458528 18 8 0 1.865775 -1.794255 -0.656739 19 1 0 3.697424 0.860473 1.240489 20 1 0 3.749275 -0.913089 0.976565 21 1 0 3.715933 0.192678 -0.423731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488915 0.7553997 0.5114048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1778733633 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.21D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002328 -0.000432 0.003840 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821942385 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0033 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 -0.000029874 -0.000063532 -0.000719973 2 8 -0.000248689 0.000060164 0.000794508 3 6 0.001029412 -0.000964674 0.000024439 4 6 0.000821420 0.001380452 0.001238770 5 6 -0.000556545 0.000577441 -0.000076591 6 6 0.000923158 0.000111655 0.000107982 7 6 -0.001236653 -0.000411746 -0.000180520 8 6 0.000552716 -0.000211257 -0.000066654 9 6 -0.000967006 -0.001161713 -0.001297132 10 1 -0.000172175 0.000420603 0.000026953 11 1 -0.000008088 0.000009573 -0.000002024 12 1 0.000099441 0.000097096 0.000032414 13 1 -0.000069310 -0.000131514 0.000051570 14 7 0.000041103 -0.000440313 0.000537755 15 8 -0.000068976 0.000260155 -0.000269782 16 8 0.000179336 0.000526620 -0.000380583 17 1 -0.000024572 -0.000184362 0.000141905 18 8 -0.000325261 0.000116502 -0.000067309 19 1 -0.000019175 -0.000040880 0.000061053 20 1 -0.000001971 0.000015705 0.000015842 21 1 0.000081708 0.000034025 0.000027378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380452 RMS 0.000510754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786682 RMS 0.000308589 Search for a local minimum. Step number 16 out of a maximum of 108 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 11 13 14 15 16 DE= -8.61D-05 DEPred=-6.41D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 9.1587D-01 2.8544D-01 Trust test= 1.34D+00 RLast= 9.51D-02 DXMaxT set to 5.45D-01 ITU= 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00195 0.00399 0.00979 0.01519 0.01589 Eigenvalues --- 0.01658 0.01762 0.02106 0.02497 0.02672 Eigenvalues --- 0.02843 0.03015 0.03690 0.05885 0.06921 Eigenvalues --- 0.07187 0.08023 0.10533 0.10885 0.15481 Eigenvalues --- 0.15930 0.15960 0.16006 0.16019 0.16051 Eigenvalues --- 0.16117 0.19787 0.20939 0.21899 0.22075 Eigenvalues --- 0.22807 0.23587 0.24353 0.25016 0.25075 Eigenvalues --- 0.25322 0.27463 0.28349 0.31438 0.31962 Eigenvalues --- 0.32024 0.32156 0.32273 0.33174 0.33245 Eigenvalues --- 0.33322 0.33439 0.36275 0.43113 0.48670 Eigenvalues --- 0.50657 0.52377 0.55227 0.60904 0.93875 Eigenvalues --- 0.95700 0.99238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.28670095D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47313 -0.47313 Iteration 1 RMS(Cart)= 0.02357699 RMS(Int)= 0.00017945 Iteration 2 RMS(Cart)= 0.00026602 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73474 0.00062 0.00087 0.00183 0.00269 2.73744 R2 2.04863 0.00001 -0.00001 -0.00022 -0.00023 2.04840 R3 2.05538 0.00000 0.00002 -0.00012 -0.00011 2.05527 R4 2.05616 0.00001 0.00014 -0.00007 0.00007 2.05623 R5 2.49197 0.00013 0.00018 0.00030 0.00048 2.49245 R6 2.85177 -0.00007 -0.00060 0.00099 0.00040 2.85217 R7 2.25512 -0.00023 -0.00016 -0.00021 -0.00036 2.25476 R8 2.78386 -0.00011 -0.00127 0.00060 -0.00066 2.78320 R9 2.56907 -0.00179 -0.00263 -0.00319 -0.00581 2.56325 R10 2.78020 -0.00024 0.00006 0.00117 0.00123 2.78142 R11 2.92735 -0.00035 -0.00107 -0.00416 -0.00523 2.92212 R12 2.09620 -0.00012 -0.00023 -0.00100 -0.00123 2.09497 R13 2.57154 -0.00079 -0.00085 -0.00181 -0.00266 2.56888 R14 2.05127 0.00013 0.00029 0.00033 0.00062 2.05189 R15 2.65845 0.00053 0.00038 0.00196 0.00234 2.66079 R16 2.04420 0.00005 0.00011 0.00006 0.00017 2.04437 R17 2.66550 0.00014 0.00038 0.00135 0.00173 2.66723 R18 2.05231 0.00000 0.00009 -0.00011 -0.00002 2.05229 R19 2.04795 -0.00001 -0.00012 -0.00015 -0.00027 2.04768 R20 2.26376 -0.00011 0.00009 0.00022 0.00031 2.26407 R21 2.26480 0.00003 0.00006 0.00066 0.00073 2.26553 A1 1.84005 -0.00006 -0.00007 -0.00063 -0.00070 1.83935 A2 1.90934 -0.00001 0.00029 0.00001 0.00030 1.90963 A3 1.90221 -0.00006 -0.00023 -0.00047 -0.00069 1.90152 A4 1.94391 0.00006 0.00023 0.00097 0.00120 1.94511 A5 1.94247 0.00006 0.00010 0.00041 0.00051 1.94298 A6 1.92356 0.00000 -0.00031 -0.00034 -0.00065 1.92291 A7 2.01246 -0.00021 -0.00039 -0.00060 -0.00099 2.01146 A8 1.93512 -0.00042 -0.00102 -0.00106 -0.00208 1.93304 A9 2.23197 -0.00002 0.00072 -0.00067 0.00005 2.23202 A10 2.11587 0.00044 0.00025 0.00178 0.00203 2.11789 A11 2.09943 -0.00052 -0.00092 -0.00184 -0.00282 2.09661 A12 2.08582 0.00008 0.00048 0.00016 0.00058 2.08640 A13 2.09507 0.00045 0.00122 0.00205 0.00319 2.09826 A14 2.05094 0.00001 -0.00015 -0.00196 -0.00214 2.04880 A15 1.98834 -0.00068 -0.00033 -0.00446 -0.00480 1.98354 A16 1.84995 0.00028 0.00090 0.00722 0.00812 1.85807 A17 1.89807 0.00051 0.00033 -0.00280 -0.00249 1.89557 A18 1.86033 -0.00001 -0.00113 0.00086 -0.00027 1.86006 A19 1.79252 -0.00009 0.00041 0.00272 0.00314 1.79566 A20 2.10388 -0.00018 -0.00001 0.00012 0.00010 2.10399 A21 2.04246 0.00006 -0.00023 -0.00045 -0.00069 2.04177 A22 2.13683 0.00011 0.00024 0.00031 0.00055 2.13738 A23 2.07437 -0.00006 -0.00024 0.00002 -0.00024 2.07414 A24 2.11011 0.00017 0.00060 0.00147 0.00207 2.11218 A25 2.09710 -0.00011 -0.00048 -0.00125 -0.00173 2.09537 A26 2.15216 -0.00003 -0.00014 0.00010 -0.00007 2.15210 A27 2.06779 0.00002 0.00008 -0.00008 0.00001 2.06779 A28 2.06307 0.00002 0.00001 0.00006 0.00007 2.06314 A29 2.08392 -0.00022 -0.00031 -0.00159 -0.00192 2.08200 A30 2.08468 0.00020 0.00102 0.00199 0.00302 2.08769 A31 2.11449 0.00002 -0.00073 -0.00039 -0.00111 2.11338 A32 2.00014 0.00020 0.00009 0.00100 0.00109 2.00123 A33 2.03130 -0.00068 -0.00113 -0.00040 -0.00153 2.02977 A34 2.25111 0.00050 0.00102 -0.00051 0.00051 2.25162 D1 -3.10706 -0.00009 -0.00148 -0.00724 -0.00872 -3.11578 D2 -1.01491 -0.00006 -0.00110 -0.00644 -0.00754 -1.02245 D3 1.08935 -0.00010 -0.00145 -0.00713 -0.00858 1.08077 D4 -3.11669 -0.00002 0.00009 0.00369 0.00378 -3.11291 D5 0.04785 -0.00001 0.00286 0.00125 0.00411 0.05196 D6 0.33029 0.00000 -0.00517 0.00873 0.00353 0.33382 D7 -2.73002 -0.00025 -0.01491 0.00349 -0.01140 -2.74141 D8 -2.83248 -0.00002 -0.00772 0.01094 0.00320 -2.82929 D9 0.39040 -0.00027 -0.01745 0.00570 -0.01173 0.37867 D10 3.13066 -0.00045 -0.00363 -0.02912 -0.03274 3.09791 D11 0.88147 -0.00052 -0.00364 -0.01841 -0.02205 0.85941 D12 -1.07635 -0.00025 -0.00450 -0.02378 -0.02828 -1.10463 D13 -0.09266 -0.00021 0.00611 -0.02395 -0.01784 -0.11049 D14 -2.34185 -0.00028 0.00610 -0.01323 -0.00715 -2.34899 D15 1.98352 0.00000 0.00524 -0.01861 -0.01337 1.97015 D16 3.09817 0.00030 0.00358 0.02818 0.03179 3.12996 D17 -0.05790 0.00040 0.00213 0.02863 0.03079 -0.02711 D18 0.03766 0.00009 -0.00601 0.02314 0.01713 0.05479 D19 -3.11841 0.00019 -0.00746 0.02359 0.01613 -3.10228 D20 0.12335 0.00024 -0.00288 0.01107 0.00817 0.13151 D21 -3.02318 0.00023 -0.00368 0.00621 0.00251 -3.02067 D22 2.41448 -0.00024 -0.00317 0.00006 -0.00312 2.41136 D23 -0.73204 -0.00024 -0.00397 -0.00480 -0.00878 -0.74082 D24 -1.94732 -0.00012 -0.00309 0.00234 -0.00076 -1.94807 D25 1.18934 -0.00013 -0.00389 -0.00252 -0.00641 1.18293 D26 -2.94884 0.00020 0.01212 0.02149 0.03361 -2.91523 D27 0.22744 -0.00031 0.01256 0.01899 0.03156 0.25900 D28 1.00998 0.00032 0.01232 0.03076 0.04307 1.05306 D29 -2.09692 -0.00019 0.01276 0.02827 0.04102 -2.05590 D30 -0.95667 0.00018 0.01327 0.02962 0.04289 -0.91378 D31 2.21961 -0.00034 0.01372 0.02713 0.04084 2.26045 D32 -0.09637 -0.00017 -0.00035 0.00188 0.00152 -0.09485 D33 3.10586 -0.00008 0.00209 -0.00255 -0.00047 3.10539 D34 3.05043 -0.00017 0.00050 0.00701 0.00750 3.05793 D35 -0.03053 -0.00007 0.00293 0.00258 0.00551 -0.02502 D36 0.03834 0.00007 0.00059 -0.00331 -0.00271 0.03563 D37 -3.08337 0.00002 0.00403 -0.00773 -0.00368 -3.08705 D38 3.11976 -0.00002 -0.00179 0.00119 -0.00061 3.11915 D39 -0.00194 -0.00006 0.00165 -0.00323 -0.00159 -0.00353 D40 -0.00828 -0.00001 0.00274 -0.00964 -0.00688 -0.01516 D41 -3.13514 -0.00012 0.00420 -0.01012 -0.00590 -3.14104 D42 3.11348 0.00004 -0.00069 -0.00523 -0.00591 3.10757 D43 -0.01338 -0.00007 0.00077 -0.00571 -0.00493 -0.01831 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.096267 0.001800 NO RMS Displacement 0.023593 0.001200 NO Predicted change in Energy=-5.231438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011843 -0.241978 0.230116 2 8 0 0.080497 -0.081829 1.666862 3 6 0 1.302350 0.075254 2.138047 4 6 0 1.284440 0.192066 3.642715 5 6 0 0.118599 -0.282823 4.407204 6 6 0 0.188355 -0.191660 5.874586 7 6 0 1.223127 0.450532 6.478565 8 6 0 2.284325 0.925343 5.684234 9 6 0 2.313321 0.806511 4.278109 10 1 0 3.149355 1.184706 3.701763 11 1 0 3.132041 1.391614 6.177608 12 1 0 1.264951 0.550949 7.554918 13 1 0 -0.621714 -0.647750 6.435625 14 7 0 -0.335927 -1.709900 4.022539 15 8 0 -1.412383 -2.022723 4.445396 16 8 0 0.440084 -2.359263 3.379564 17 1 0 -0.740086 0.343498 4.091924 18 8 0 2.321438 0.148837 1.521856 19 1 0 -1.071200 -0.330156 0.018046 20 1 0 0.420603 0.627805 -0.259119 21 1 0 0.526111 -1.142089 -0.060373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448589 0.000000 3 C 2.338363 1.318945 0.000000 4 C 3.676217 2.329913 1.509301 0.000000 5 C 4.179324 2.747968 2.584291 1.472804 0.000000 6 C 5.648243 4.210539 3.908190 2.515929 1.471864 7 C 6.406858 4.974083 4.357431 2.848265 2.459335 8 C 6.031785 4.691539 3.776555 2.388570 2.789416 9 C 4.784555 3.548699 2.477229 1.356416 2.453593 10 H 4.907232 3.893947 2.662239 2.113463 3.440461 11 H 6.922809 5.641790 4.625864 3.358307 3.875423 12 H 7.477410 6.039251 5.437847 3.928678 3.452159 13 H 6.248594 4.853295 4.763815 3.484116 2.189914 14 N 4.079497 2.893655 3.069533 2.527317 1.546322 15 O 4.785514 3.703513 4.134627 3.580844 2.317891 16 O 3.821799 2.872169 2.865613 2.700272 2.339018 17 H 3.973245 2.595224 2.839213 2.079285 1.108611 18 O 2.695465 2.257444 1.193167 2.361202 3.655690 19 H 1.083968 2.026490 3.208193 4.354306 4.547809 20 H 1.087604 2.080541 2.613273 4.019998 4.763929 21 H 1.088108 2.075105 2.630118 4.008478 4.567675 6 7 8 9 10 6 C 0.000000 7 C 1.359395 0.000000 8 C 2.382650 1.408030 0.000000 9 C 2.839113 2.481381 1.411435 0.000000 10 H 3.922124 3.458323 2.178471 1.083586 0.000000 11 H 3.356168 2.149457 1.086024 2.149591 2.484536 12 H 2.129329 1.081836 2.163043 3.449909 4.335831 13 H 1.085815 2.147441 3.388845 3.922267 5.005283 14 N 2.451530 3.623559 4.070806 3.662807 4.541897 15 O 2.820947 4.146888 4.887890 4.681177 5.625837 16 O 3.314665 4.255809 4.416036 3.786624 4.472547 17 H 2.079971 3.092203 3.467140 3.093920 3.998450 18 O 4.859243 5.085890 4.234351 2.833643 2.551561 19 H 5.992055 6.900124 6.703843 5.558339 5.803245 20 H 6.192559 6.787625 6.235818 4.919426 4.841984 21 H 6.020061 6.766091 6.353433 5.080708 5.142864 11 12 13 14 15 11 H 0.000000 12 H 2.467738 0.000000 13 H 4.279749 2.499840 0.000000 14 N 5.127427 4.489092 2.651947 0.000000 15 O 5.942226 4.843659 2.544941 1.198092 0.000000 16 O 5.398589 5.155902 3.660082 1.198867 2.163537 17 H 4.521282 4.006936 2.547454 2.093944 2.485142 18 O 4.886471 6.138054 5.782891 4.095108 5.215763 19 H 7.653230 7.939672 6.441135 4.298870 4.752117 20 H 7.026148 7.859898 6.894422 4.936577 5.702420 21 H 7.219621 7.836130 6.615124 4.211377 4.983496 16 17 18 19 20 16 O 0.000000 17 H 3.034003 0.000000 18 O 3.644330 4.002009 0.000000 19 H 4.207262 4.142454 3.741774 0.000000 20 H 4.707755 4.512161 2.648482 1.794431 0.000000 21 H 3.649942 4.588224 2.719033 1.793541 1.784139 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.381759 0.022556 0.578360 2 8 0 1.934256 0.041859 0.631026 3 6 0 1.333890 -0.919596 -0.043349 4 6 0 -0.166221 -0.780112 0.047200 5 6 0 -0.766842 0.507583 0.434818 6 6 0 -2.236197 0.592258 0.449318 7 6 0 -2.994304 -0.520943 0.264896 8 6 0 -2.353908 -1.733465 -0.054842 9 6 0 -0.952350 -1.866884 -0.154768 10 1 0 -0.497211 -2.818181 -0.403848 11 1 0 -2.968088 -2.607278 -0.251520 12 1 0 -4.074263 -0.473268 0.307150 13 1 0 -2.671573 1.571805 0.622324 14 7 0 -0.210833 1.714427 -0.356063 15 8 0 -0.496414 2.785093 0.099504 16 8 0 0.410159 1.458148 -1.349025 17 1 0 -0.428010 0.713240 1.470152 18 8 0 1.838541 -1.819373 -0.642829 19 1 0 3.703200 0.851591 1.198330 20 1 0 3.744931 -0.927068 0.964629 21 1 0 3.699551 0.153977 -0.453975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1567860 0.7581358 0.5131256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.1925863851 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.19D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002681 -0.000088 0.006766 Ang= 0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821978467 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0033 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 0.000093662 -0.000166812 -0.000009600 2 8 -0.000030618 0.000036526 -0.000311000 3 6 -0.000040798 0.000144273 -0.000144874 4 6 -0.000584534 0.000037119 -0.000969992 5 6 0.000290208 -0.000295067 0.000683929 6 6 -0.000587734 -0.000008757 -0.000145423 7 6 0.000509979 0.000149292 -0.000015067 8 6 -0.000225726 0.000165930 -0.000215107 9 6 0.000703689 0.000450354 0.001000615 10 1 0.000147949 -0.000229886 -0.000008178 11 1 0.000017907 -0.000038584 0.000053674 12 1 -0.000005143 -0.000014528 -0.000009473 13 1 0.000063798 0.000013873 0.000036060 14 7 -0.000515191 -0.000239212 -0.000072400 15 8 0.000158946 -0.000075276 -0.000017789 16 8 0.000113287 -0.000112494 -0.000066680 17 1 0.000126108 0.000048734 -0.000064997 18 8 -0.000113992 0.000002303 0.000123149 19 1 -0.000073514 0.000015842 0.000019694 20 1 -0.000056509 0.000098843 0.000081197 21 1 0.000008226 0.000017525 0.000052262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000615 RMS 0.000285335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084786 RMS 0.000163708 Search for a local minimum. Step number 17 out of a maximum of 108 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 14 15 16 17 DE= -3.61D-05 DEPred=-5.23D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 9.1587D-01 3.7745D-01 Trust test= 6.90D-01 RLast= 1.26D-01 DXMaxT set to 5.45D-01 ITU= 1 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00202 0.00420 0.00991 0.01513 0.01584 Eigenvalues --- 0.01711 0.01773 0.02077 0.02453 0.02666 Eigenvalues --- 0.02851 0.02985 0.04034 0.05925 0.06898 Eigenvalues --- 0.07237 0.08014 0.10542 0.10896 0.15347 Eigenvalues --- 0.15942 0.15958 0.16006 0.16018 0.16076 Eigenvalues --- 0.16140 0.19754 0.20734 0.21917 0.22097 Eigenvalues --- 0.22818 0.23660 0.24308 0.24987 0.25084 Eigenvalues --- 0.25425 0.27363 0.28254 0.31259 0.31957 Eigenvalues --- 0.32014 0.32126 0.32199 0.33175 0.33247 Eigenvalues --- 0.33319 0.33443 0.36115 0.43376 0.49437 Eigenvalues --- 0.50664 0.52257 0.55893 0.61853 0.93709 Eigenvalues --- 0.95744 0.99180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-5.33657737D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66121 0.51558 -0.17678 Iteration 1 RMS(Cart)= 0.00655108 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73744 -0.00013 -0.00059 0.00017 -0.00042 2.73702 R2 2.04840 0.00006 0.00007 0.00015 0.00022 2.04862 R3 2.05527 0.00002 0.00004 0.00006 0.00010 2.05537 R4 2.05623 -0.00002 0.00003 -0.00003 0.00000 2.05623 R5 2.49245 0.00010 -0.00010 0.00024 0.00014 2.49259 R6 2.85217 0.00018 -0.00036 0.00073 0.00037 2.85254 R7 2.25476 -0.00016 0.00006 -0.00016 -0.00010 2.25466 R8 2.78320 0.00041 -0.00025 0.00166 0.00141 2.78461 R9 2.56325 0.00108 0.00099 0.00065 0.00165 2.56490 R10 2.78142 -0.00001 -0.00039 -0.00037 -0.00077 2.78065 R11 2.92212 0.00049 0.00137 0.00110 0.00247 2.92460 R12 2.09497 -0.00005 0.00033 -0.00014 0.00019 2.09516 R13 2.56888 0.00039 0.00058 0.00000 0.00058 2.56947 R14 2.05189 -0.00004 -0.00010 0.00002 -0.00008 2.05181 R15 2.66079 -0.00018 -0.00065 0.00014 -0.00052 2.66028 R16 2.04437 -0.00001 -0.00002 0.00003 0.00001 2.04438 R17 2.66723 -0.00027 -0.00044 -0.00030 -0.00075 2.66648 R18 2.05229 0.00002 0.00004 0.00001 0.00005 2.05234 R19 2.04768 0.00004 0.00005 0.00009 0.00014 2.04782 R20 2.26407 -0.00012 -0.00007 -0.00013 -0.00020 2.26386 R21 2.26553 0.00016 -0.00022 0.00004 -0.00018 2.26535 A1 1.83935 -0.00003 0.00021 -0.00032 -0.00011 1.83924 A2 1.90963 -0.00014 0.00001 -0.00071 -0.00070 1.90893 A3 1.90152 -0.00003 0.00015 -0.00021 -0.00006 1.90145 A4 1.94511 0.00001 -0.00032 0.00016 -0.00016 1.94495 A5 1.94298 0.00006 -0.00014 0.00048 0.00034 1.94332 A6 1.92291 0.00011 0.00010 0.00053 0.00064 1.92355 A7 2.01146 0.00003 0.00019 -0.00022 -0.00003 2.01143 A8 1.93304 0.00025 0.00032 0.00048 0.00080 1.93384 A9 2.23202 -0.00007 0.00025 -0.00043 -0.00017 2.23185 A10 2.11789 -0.00018 -0.00059 -0.00005 -0.00064 2.11725 A11 2.09661 0.00017 0.00061 0.00036 0.00094 2.09755 A12 2.08640 0.00012 -0.00002 0.00007 0.00003 2.08643 A13 2.09826 -0.00029 -0.00063 -0.00026 -0.00089 2.09737 A14 2.04880 0.00005 0.00067 0.00022 0.00090 2.04969 A15 1.98354 0.00005 0.00150 -0.00036 0.00114 1.98468 A16 1.85807 -0.00013 -0.00241 -0.00005 -0.00246 1.85561 A17 1.89557 0.00004 0.00097 0.00033 0.00131 1.89688 A18 1.86006 -0.00005 -0.00033 0.00011 -0.00023 1.85983 A19 1.79566 0.00002 -0.00091 -0.00031 -0.00122 1.79444 A20 2.10399 -0.00002 -0.00004 -0.00030 -0.00034 2.10364 A21 2.04177 0.00008 0.00015 0.00045 0.00060 2.04237 A22 2.13738 -0.00005 -0.00010 -0.00014 -0.00024 2.13714 A23 2.07414 0.00016 -0.00001 0.00044 0.00043 2.07456 A24 2.11218 -0.00009 -0.00048 -0.00004 -0.00052 2.11166 A25 2.09537 -0.00007 0.00041 -0.00042 -0.00001 2.09536 A26 2.15210 0.00006 -0.00003 0.00020 0.00017 2.15227 A27 2.06779 -0.00008 0.00003 -0.00027 -0.00025 2.06755 A28 2.06314 0.00002 -0.00002 0.00007 0.00005 2.06319 A29 2.08200 0.00006 0.00054 -0.00016 0.00038 2.08238 A30 2.08769 -0.00005 -0.00064 0.00009 -0.00056 2.08713 A31 2.11338 -0.00001 0.00010 0.00009 0.00018 2.11356 A32 2.00123 0.00011 -0.00034 0.00023 -0.00011 2.00112 A33 2.02977 -0.00003 0.00010 -0.00022 -0.00012 2.02965 A34 2.25162 -0.00007 0.00021 0.00004 0.00025 2.25187 D1 -3.11578 -0.00001 0.00240 -0.00357 -0.00116 -3.11695 D2 -1.02245 -0.00009 0.00215 -0.00393 -0.00179 -1.02424 D3 1.08077 -0.00005 0.00237 -0.00384 -0.00147 1.07930 D4 -3.11291 0.00004 -0.00125 0.00084 -0.00040 -3.11332 D5 0.05196 -0.00003 -0.00032 0.00046 0.00014 0.05209 D6 0.33382 -0.00005 -0.00313 -0.00194 -0.00507 0.32875 D7 -2.74141 -0.00009 -0.00171 -0.00486 -0.00657 -2.74798 D8 -2.82929 0.00001 -0.00397 -0.00160 -0.00556 -2.83485 D9 0.37867 -0.00003 -0.00255 -0.00452 -0.00706 0.37160 D10 3.09791 0.00013 0.00974 -0.00070 0.00904 3.10695 D11 0.85941 -0.00003 0.00611 -0.00104 0.00508 0.86449 D12 -1.10463 0.00000 0.00790 -0.00046 0.00745 -1.09719 D13 -0.11049 0.00019 0.00833 0.00226 0.01059 -0.09991 D14 -2.34899 0.00003 0.00470 0.00192 0.00662 -2.34237 D15 1.97015 0.00006 0.00649 0.00250 0.00899 1.97914 D16 3.12996 -0.00009 -0.00943 0.00111 -0.00831 3.12165 D17 -0.02711 -0.00014 -0.00964 0.00162 -0.00801 -0.03512 D18 0.05479 -0.00015 -0.00805 -0.00183 -0.00988 0.04491 D19 -3.10228 -0.00020 -0.00825 -0.00133 -0.00958 -3.11186 D20 0.13151 -0.00012 -0.00384 -0.00096 -0.00480 0.12672 D21 -3.02067 -0.00010 -0.00223 -0.00031 -0.00253 -3.02320 D22 2.41136 0.00003 -0.00013 -0.00096 -0.00109 2.41027 D23 -0.74082 0.00006 0.00149 -0.00031 0.00118 -0.73964 D24 -1.94807 0.00005 -0.00090 -0.00112 -0.00201 -1.95008 D25 1.18293 0.00008 0.00072 -0.00047 0.00025 1.18319 D26 -2.91523 0.00004 -0.00686 -0.00153 -0.00839 -2.92362 D27 0.25900 0.00011 -0.00600 -0.00294 -0.00894 0.25006 D28 1.05306 -0.00011 -0.00999 -0.00182 -0.01181 1.04124 D29 -2.05590 -0.00004 -0.00913 -0.00324 -0.01237 -2.06827 D30 -0.91378 -0.00008 -0.00957 -0.00193 -0.01150 -0.92528 D31 2.26045 -0.00001 -0.00871 -0.00335 -0.01206 2.24840 D32 -0.09485 0.00003 -0.00064 -0.00075 -0.00139 -0.09624 D33 3.10539 0.00004 0.00094 -0.00031 0.00063 3.10602 D34 3.05793 0.00001 -0.00235 -0.00144 -0.00379 3.05414 D35 -0.02502 0.00001 -0.00077 -0.00100 -0.00177 -0.02679 D36 0.03563 0.00000 0.00114 0.00129 0.00243 0.03806 D37 -3.08705 0.00006 0.00275 0.00107 0.00382 -3.08323 D38 3.11915 0.00000 -0.00046 0.00087 0.00041 3.11957 D39 -0.00353 0.00006 0.00115 0.00065 0.00181 -0.00172 D40 -0.01516 0.00005 0.00336 0.00003 0.00338 -0.01178 D41 -3.14104 0.00010 0.00357 -0.00048 0.00308 -3.13796 D42 3.10757 -0.00001 0.00174 0.00025 0.00199 3.10956 D43 -0.01831 0.00004 0.00196 -0.00027 0.00169 -0.01662 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.025317 0.001800 NO RMS Displacement 0.006552 0.001200 NO Predicted change in Energy=-1.004342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012147 -0.239281 0.228669 2 8 0 0.080118 -0.083354 1.665661 3 6 0 1.301586 0.077378 2.136827 4 6 0 1.285023 0.190020 3.642025 5 6 0 0.119334 -0.285636 4.407711 6 6 0 0.185696 -0.187802 5.874412 7 6 0 1.220205 0.456207 6.477600 8 6 0 2.284494 0.924584 5.684069 9 6 0 2.316551 0.800439 4.278866 10 1 0 3.156433 1.171309 3.703217 11 1 0 3.133025 1.388880 6.177960 12 1 0 1.259712 0.560956 7.553632 13 1 0 -0.624816 -0.642034 6.436233 14 7 0 -0.334719 -1.715138 4.026238 15 8 0 -1.406702 -2.030891 4.457889 16 8 0 0.437588 -2.361861 3.376360 17 1 0 -0.739281 0.338645 4.087883 18 8 0 2.319909 0.157317 1.520265 19 1 0 -1.071272 -0.332451 0.016977 20 1 0 0.414959 0.635031 -0.257287 21 1 0 0.530749 -1.135377 -0.065022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448369 0.000000 3 C 2.338212 1.319021 0.000000 4 C 3.676676 2.330781 1.509497 0.000000 5 C 4.181367 2.749781 2.585810 1.473552 0.000000 6 C 5.649442 4.211370 3.909612 2.516907 1.471457 7 C 6.407147 4.974503 4.358032 2.848780 2.459002 8 C 6.032456 4.692847 3.777140 2.389240 2.789559 9 C 4.786225 3.551276 2.478165 1.357287 2.454369 10 H 4.909394 3.897374 2.662840 2.113965 3.441362 11 H 6.923661 5.643452 4.626549 3.359069 3.875580 12 H 7.477506 6.039436 5.438509 3.929238 3.451666 13 H 6.250714 4.854628 4.765865 3.485312 2.189904 14 N 4.087020 2.899506 3.075789 2.529983 1.547631 15 O 4.800099 3.714845 4.143301 3.583778 2.318883 16 O 3.823031 2.871563 2.869290 2.702003 2.340017 17 H 3.969415 2.591652 2.835492 2.078144 1.108709 18 O 2.695180 2.257372 1.193114 2.360916 3.657333 19 H 1.084084 2.026303 3.208142 4.355005 4.549536 20 H 1.087656 2.079885 2.613210 4.019910 4.764161 21 H 1.088108 2.074870 2.629279 4.008467 4.571287 6 7 8 9 10 6 C 0.000000 7 C 1.359703 0.000000 8 C 2.382978 1.407757 0.000000 9 C 2.839530 2.480908 1.411040 0.000000 10 H 3.922569 3.457970 2.178285 1.083660 0.000000 11 H 3.356309 2.149079 1.086050 2.149291 2.484400 12 H 2.129303 1.081840 2.162793 3.449400 4.335411 13 H 1.085772 2.147544 3.388824 3.922576 5.005541 14 N 2.453433 3.625149 4.071463 3.663493 4.541372 15 O 2.817667 4.143130 4.885005 4.680928 5.625461 16 O 3.321181 4.262826 4.420102 3.787501 4.470150 17 H 2.079522 3.092596 3.469055 3.096423 4.002235 18 O 4.861334 5.086636 4.234054 2.832578 2.548182 19 H 5.992531 6.900181 6.705015 5.560978 5.807163 20 H 6.190908 6.785212 6.235279 4.921391 4.846531 21 H 6.024437 6.768634 6.353826 5.079945 5.139518 11 12 13 14 15 11 H 0.000000 12 H 2.467232 0.000000 13 H 4.279332 2.499442 0.000000 14 N 5.127385 4.490582 2.654014 0.000000 15 O 5.938231 4.838498 2.540495 1.197986 0.000000 16 O 5.402073 5.164141 3.667333 1.198770 2.163481 17 H 4.523954 4.007095 2.547466 2.094158 2.489389 18 O 4.885901 6.139093 5.785941 4.102809 5.225468 19 H 7.654854 7.939322 6.442206 4.304475 4.766436 20 H 7.026277 7.856816 6.893130 4.943066 5.714759 21 H 7.219317 7.839186 6.621559 4.221797 5.001238 16 17 18 19 20 16 O 0.000000 17 H 3.030514 0.000000 18 O 3.651641 3.998023 0.000000 19 H 4.204833 4.139186 3.741638 0.000000 20 H 4.710124 4.505621 2.648912 1.794470 0.000000 21 H 3.654594 4.586103 2.717588 1.793846 1.784577 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383506 0.028652 0.580467 2 8 0 1.936107 0.046750 0.630257 3 6 0 1.337948 -0.917178 -0.042695 4 6 0 -0.162799 -0.780177 0.044318 5 6 0 -0.767959 0.505733 0.433642 6 6 0 -2.237133 0.584599 0.455835 7 6 0 -2.991617 -0.531390 0.271126 8 6 0 -2.348516 -1.739701 -0.057789 9 6 0 -0.947352 -1.867933 -0.164234 10 1 0 -0.490092 -2.815660 -0.423163 11 1 0 -2.960783 -2.614098 -0.257946 12 1 0 -4.071541 -0.487785 0.318458 13 1 0 -2.676022 1.561900 0.632356 14 7 0 -0.218349 1.717097 -0.357363 15 8 0 -0.515623 2.785831 0.094972 16 8 0 0.410112 1.464463 -1.346433 17 1 0 -0.424811 0.711127 1.467710 18 8 0 1.844790 -1.818075 -0.638528 19 1 0 3.702869 0.860530 1.197901 20 1 0 3.746166 -0.919121 0.971872 21 1 0 3.703097 0.156038 -0.451818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1550255 0.7575285 0.5124899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9114715328 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000305 0.000062 -0.001521 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821987074 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0033 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 0.000015440 -0.000072188 -0.000045855 2 8 0.000057728 0.000063080 0.000013715 3 6 -0.000107131 0.000013056 0.000037747 4 6 -0.000216920 -0.000204143 -0.000141728 5 6 0.000083763 0.000237351 0.000083643 6 6 -0.000112648 -0.000081397 -0.000074534 7 6 0.000149203 0.000063814 0.000062595 8 6 0.000001362 -0.000053283 -0.000033567 9 6 0.000130048 0.000125856 0.000240619 10 1 -0.000017450 0.000015742 -0.000030208 11 1 -0.000019442 -0.000003991 0.000019706 12 1 -0.000006470 0.000021611 -0.000011767 13 1 0.000036682 -0.000018767 0.000002489 14 7 -0.000187837 -0.000105320 -0.000082728 15 8 0.000154284 0.000018273 -0.000028354 16 8 0.000040138 -0.000027516 0.000014134 17 1 0.000018994 -0.000025910 -0.000023461 18 8 0.000015703 -0.000032106 -0.000019903 19 1 0.000009329 -0.000003597 0.000011946 20 1 -0.000043801 0.000019684 0.000004039 21 1 -0.000000974 0.000049751 0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240619 RMS 0.000084577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237459 RMS 0.000043026 Search for a local minimum. Step number 18 out of a maximum of 108 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 14 15 16 17 18 DE= -8.61D-06 DEPred=-1.00D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 9.1587D-01 1.2504D-01 Trust test= 8.57D-01 RLast= 4.17D-02 DXMaxT set to 5.45D-01 ITU= 1 1 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00202 0.00469 0.00985 0.01458 0.01585 Eigenvalues --- 0.01688 0.01855 0.02107 0.02454 0.02692 Eigenvalues --- 0.02845 0.03004 0.04165 0.05921 0.06903 Eigenvalues --- 0.07187 0.08060 0.10541 0.10884 0.15455 Eigenvalues --- 0.15951 0.15962 0.15977 0.16020 0.16068 Eigenvalues --- 0.16123 0.19769 0.20673 0.21989 0.22150 Eigenvalues --- 0.22889 0.24034 0.24564 0.25066 0.25098 Eigenvalues --- 0.25455 0.27427 0.28417 0.31357 0.31964 Eigenvalues --- 0.32023 0.32168 0.32250 0.33179 0.33250 Eigenvalues --- 0.33315 0.33453 0.36388 0.43289 0.48871 Eigenvalues --- 0.50766 0.52498 0.55483 0.61280 0.93921 Eigenvalues --- 0.95605 0.99265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.42710151D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98964 0.00307 -0.01012 0.01741 Iteration 1 RMS(Cart)= 0.00084560 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73702 0.00003 -0.00005 0.00015 0.00010 2.73712 R2 2.04862 -0.00001 0.00000 -0.00003 -0.00003 2.04859 R3 2.05537 -0.00001 0.00000 -0.00001 -0.00001 2.05536 R4 2.05623 -0.00004 -0.00001 -0.00009 -0.00010 2.05613 R5 2.49259 -0.00005 -0.00001 -0.00007 -0.00009 2.49250 R6 2.85254 0.00000 0.00002 -0.00015 -0.00014 2.85240 R7 2.25466 0.00002 0.00001 -0.00002 -0.00001 2.25465 R8 2.78461 -0.00013 0.00004 -0.00061 -0.00058 2.78403 R9 2.56490 0.00024 0.00012 0.00032 0.00044 2.56534 R10 2.78065 0.00000 0.00000 -0.00015 -0.00015 2.78050 R11 2.92460 0.00012 0.00005 0.00055 0.00060 2.92520 R12 2.09516 -0.00002 0.00002 -0.00004 -0.00003 2.09513 R13 2.56947 0.00014 0.00004 0.00019 0.00023 2.56970 R14 2.05181 -0.00002 -0.00001 -0.00004 -0.00005 2.05176 R15 2.66028 -0.00006 -0.00003 -0.00008 -0.00010 2.66017 R16 2.04438 -0.00001 -0.00001 -0.00002 -0.00002 2.04436 R17 2.66648 -0.00004 -0.00002 -0.00009 -0.00011 2.66637 R18 2.05234 -0.00001 0.00000 -0.00001 -0.00002 2.05232 R19 2.04782 0.00001 0.00000 0.00002 0.00002 2.04784 R20 2.26386 -0.00015 0.00000 -0.00017 -0.00018 2.26369 R21 2.26535 0.00003 -0.00001 -0.00001 -0.00002 2.26533 A1 1.83924 -0.00002 0.00001 -0.00016 -0.00015 1.83909 A2 1.90893 0.00000 -0.00001 -0.00004 -0.00005 1.90888 A3 1.90145 0.00001 0.00001 0.00007 0.00008 1.90154 A4 1.94495 -0.00001 -0.00002 -0.00011 -0.00013 1.94482 A5 1.94332 0.00001 -0.00001 0.00013 0.00012 1.94344 A6 1.92355 0.00001 0.00001 0.00010 0.00011 1.92366 A7 2.01143 0.00005 0.00002 0.00008 0.00010 2.01153 A8 1.93384 0.00002 0.00004 -0.00001 0.00004 1.93388 A9 2.23185 -0.00002 -0.00003 0.00005 0.00003 2.23187 A10 2.11725 0.00000 -0.00002 -0.00003 -0.00005 2.11720 A11 2.09755 -0.00002 0.00004 -0.00009 -0.00004 2.09751 A12 2.08643 0.00007 -0.00002 0.00025 0.00023 2.08666 A13 2.09737 -0.00004 -0.00006 -0.00012 -0.00017 2.09720 A14 2.04969 0.00003 0.00001 0.00023 0.00024 2.04993 A15 1.98468 -0.00007 0.00004 -0.00045 -0.00042 1.98426 A16 1.85561 0.00000 -0.00007 -0.00011 -0.00017 1.85544 A17 1.89688 0.00003 -0.00001 0.00017 0.00016 1.89704 A18 1.85983 0.00001 0.00005 0.00029 0.00033 1.86016 A19 1.79444 0.00000 -0.00003 -0.00014 -0.00016 1.79427 A20 2.10364 0.00000 0.00000 -0.00007 -0.00006 2.10358 A21 2.04237 0.00001 0.00001 0.00013 0.00014 2.04250 A22 2.13714 -0.00002 -0.00001 -0.00006 -0.00007 2.13707 A23 2.07456 -0.00001 0.00001 -0.00007 -0.00006 2.07450 A24 2.11166 0.00001 -0.00003 0.00010 0.00007 2.11173 A25 2.09536 0.00000 0.00003 -0.00004 -0.00001 2.09535 A26 2.15227 0.00000 0.00000 -0.00005 -0.00004 2.15223 A27 2.06755 -0.00002 0.00000 -0.00013 -0.00013 2.06742 A28 2.06319 0.00003 0.00000 0.00017 0.00017 2.06337 A29 2.08238 0.00002 0.00002 0.00006 0.00008 2.08246 A30 2.08713 -0.00004 -0.00005 -0.00016 -0.00022 2.08692 A31 2.11356 0.00002 0.00003 0.00011 0.00014 2.11370 A32 2.00112 0.00000 -0.00001 -0.00004 -0.00005 2.00107 A33 2.02965 0.00000 0.00005 -0.00015 -0.00009 2.02956 A34 2.25187 0.00000 -0.00004 0.00017 0.00013 2.25200 D1 -3.11695 -0.00003 0.00013 -0.00282 -0.00269 -3.11964 D2 -1.02424 -0.00006 0.00011 -0.00306 -0.00295 -1.02719 D3 1.07930 -0.00004 0.00013 -0.00293 -0.00280 1.07650 D4 -3.11332 0.00001 -0.00003 0.00014 0.00011 -3.11320 D5 0.05209 -0.00003 -0.00014 -0.00047 -0.00060 0.05149 D6 0.32875 -0.00002 0.00022 0.00065 0.00087 0.32962 D7 -2.74798 -0.00001 0.00070 -0.00004 0.00066 -2.74732 D8 -2.83485 0.00002 0.00032 0.00122 0.00154 -2.83331 D9 0.37160 0.00003 0.00080 0.00053 0.00133 0.37293 D10 3.10695 -0.00001 0.00028 -0.00057 -0.00029 3.10666 D11 0.86449 -0.00001 0.00024 -0.00059 -0.00035 0.86414 D12 -1.09719 0.00002 0.00029 -0.00014 0.00016 -1.09703 D13 -0.09991 -0.00002 -0.00020 0.00014 -0.00007 -0.09997 D14 -2.34237 -0.00002 -0.00024 0.00012 -0.00012 -2.34249 D15 1.97914 0.00001 -0.00019 0.00057 0.00038 1.97952 D16 3.12165 0.00001 -0.00028 0.00060 0.00033 3.12197 D17 -0.03512 0.00001 -0.00022 0.00033 0.00011 -0.03501 D18 0.04491 0.00001 0.00020 -0.00009 0.00011 0.04502 D19 -3.11186 0.00001 0.00026 -0.00036 -0.00011 -3.11197 D20 0.12672 0.00002 0.00010 0.00009 0.00018 0.12690 D21 -3.02320 0.00002 0.00014 0.00032 0.00046 -3.02273 D22 2.41027 -0.00003 0.00015 -0.00019 -0.00004 2.41023 D23 -0.73964 -0.00002 0.00020 0.00004 0.00024 -0.73940 D24 -1.95008 0.00000 0.00014 -0.00014 0.00000 -1.95008 D25 1.18319 0.00000 0.00019 0.00009 0.00028 1.18347 D26 -2.92362 -0.00001 -0.00060 0.00043 -0.00017 -2.92379 D27 0.25006 0.00004 -0.00060 0.00102 0.00042 0.25048 D28 1.04124 -0.00002 -0.00064 0.00035 -0.00030 1.04095 D29 -2.06827 0.00003 -0.00064 0.00094 0.00030 -2.06797 D30 -0.92528 -0.00004 -0.00068 0.00002 -0.00066 -0.92594 D31 2.24840 0.00001 -0.00068 0.00061 -0.00007 2.24833 D32 -0.09624 -0.00001 0.00002 -0.00033 -0.00032 -0.09656 D33 3.10602 -0.00002 -0.00008 -0.00030 -0.00038 3.10564 D34 3.05414 -0.00002 -0.00003 -0.00058 -0.00061 3.05353 D35 -0.02679 -0.00002 -0.00013 -0.00054 -0.00067 -0.02746 D36 0.03806 0.00001 -0.00003 0.00042 0.00039 0.03845 D37 -3.08323 0.00000 -0.00016 0.00044 0.00028 -3.08295 D38 3.11957 0.00001 0.00007 0.00039 0.00045 3.12002 D39 -0.00172 0.00000 -0.00007 0.00041 0.00034 -0.00138 D40 -0.01178 -0.00001 -0.00009 -0.00020 -0.00029 -0.01206 D41 -3.13796 -0.00001 -0.00014 0.00008 -0.00006 -3.13802 D42 3.10956 0.00000 0.00005 -0.00023 -0.00018 3.10938 D43 -0.01662 0.00000 -0.00001 0.00006 0.00005 -0.01657 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004044 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-5.054497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012406 -0.239111 0.228740 2 8 0 0.079989 -0.082734 1.665729 3 6 0 1.301512 0.076996 2.136968 4 6 0 1.284952 0.190039 3.642062 5 6 0 0.119453 -0.285274 4.407663 6 6 0 0.185588 -0.187571 5.874303 7 6 0 1.220136 0.456457 6.477682 8 6 0 2.284613 0.924480 5.684289 9 6 0 2.316665 0.800413 4.279140 10 1 0 3.156621 1.171008 3.703400 11 1 0 3.133171 1.388488 6.178388 12 1 0 1.259427 0.561488 7.553683 13 1 0 -0.624793 -0.642027 6.436083 14 7 0 -0.334570 -1.714990 4.025673 15 8 0 -1.406410 -2.030915 4.457295 16 8 0 0.438083 -2.361553 3.376067 17 1 0 -0.739027 0.338944 4.087407 18 8 0 2.320059 0.155177 1.520559 19 1 0 -1.071446 -0.334112 0.017516 20 1 0 0.412848 0.635963 -0.257455 21 1 0 0.531978 -1.134223 -0.065005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448422 0.000000 3 C 2.338297 1.318976 0.000000 4 C 3.676693 2.330715 1.509424 0.000000 5 C 4.181257 2.749687 2.585451 1.473246 0.000000 6 C 5.649269 4.211204 3.909343 2.516762 1.471378 7 C 6.407203 4.974491 4.358029 2.848846 2.458994 8 C 6.032682 4.692939 3.777328 2.389439 2.789480 9 C 4.786535 3.551420 2.478461 1.357518 2.454175 10 H 4.909626 3.897389 2.663082 2.114050 3.441094 11 H 6.924019 5.643625 4.626885 3.359336 3.875492 12 H 7.477520 6.039379 5.438502 3.929301 3.451664 13 H 6.250477 4.854462 4.765505 3.485113 2.189901 14 N 4.086405 2.899216 3.074928 2.529653 1.547948 15 O 4.799425 3.714516 4.142469 3.583388 2.319049 16 O 3.822743 2.871673 2.868344 2.701585 2.340225 17 H 3.968808 2.590969 2.834895 2.077739 1.108693 18 O 2.695301 2.257341 1.193109 2.360812 3.656778 19 H 1.084070 2.026228 3.208116 4.354845 4.549067 20 H 1.087650 2.079894 2.614465 4.020653 4.764251 21 H 1.088056 2.074937 2.628291 4.007865 4.571176 6 7 8 9 10 6 C 0.000000 7 C 1.359827 0.000000 8 C 2.382996 1.407704 0.000000 9 C 2.839392 2.480780 1.410980 0.000000 10 H 3.922448 3.457919 2.178324 1.083671 0.000000 11 H 3.356289 2.148944 1.086042 2.149339 2.484635 12 H 2.129445 1.081828 2.162730 3.449271 4.335382 13 H 1.085746 2.147594 3.388773 3.922399 5.005372 14 N 2.453774 3.625554 4.071601 3.663406 4.541064 15 O 2.817852 4.143396 4.885031 4.680753 5.625116 16 O 3.321316 4.262958 4.419907 3.787168 4.469518 17 H 2.079695 3.092822 3.469192 3.096283 4.001983 18 O 4.860918 5.086617 4.234351 2.833039 2.548832 19 H 5.991958 6.900007 6.705185 5.561284 5.807553 20 H 6.190987 6.785722 6.236271 4.922627 4.847983 21 H 6.024244 6.768352 6.353296 5.079323 5.138455 11 12 13 14 15 11 H 0.000000 12 H 2.467039 0.000000 13 H 4.279216 2.499552 0.000000 14 N 5.127474 4.491106 2.654347 0.000000 15 O 5.938205 4.838890 2.540776 1.197892 0.000000 16 O 5.401788 5.164422 3.667448 1.198760 2.163453 17 H 4.524120 4.007295 2.547869 2.094288 2.489669 18 O 4.886468 6.139105 5.785331 4.101240 5.223981 19 H 7.655226 7.939072 6.441453 4.302921 4.764764 20 H 7.027554 7.857234 6.892998 4.942753 5.714089 21 H 7.218741 7.838943 6.621520 4.221592 5.001260 16 17 18 19 20 16 O 0.000000 17 H 3.030558 0.000000 18 O 3.649475 3.997560 0.000000 19 H 4.203458 4.138540 3.741770 0.000000 20 H 4.710438 4.504760 2.651404 1.794376 0.000000 21 H 3.654604 4.585652 2.715474 1.793866 1.784598 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383386 0.027486 0.581028 2 8 0 1.935941 0.045785 0.630993 3 6 0 1.337446 -0.917387 -0.042653 4 6 0 -0.163185 -0.780046 0.044558 5 6 0 -0.767815 0.505787 0.433802 6 6 0 -2.236865 0.585494 0.455950 7 6 0 -2.991981 -0.530235 0.271346 8 6 0 -2.349470 -1.738748 -0.057752 9 6 0 -0.948411 -1.867596 -0.164036 10 1 0 -0.491409 -2.815435 -0.423060 11 1 0 -2.962258 -2.612736 -0.258056 12 1 0 -4.071863 -0.486211 0.318965 13 1 0 -2.675323 1.563035 0.632050 14 7 0 -0.217146 1.716865 -0.357523 15 8 0 -0.513985 2.785782 0.094417 16 8 0 0.410954 1.463508 -1.346627 17 1 0 -0.424225 0.711075 1.467729 18 8 0 1.843944 -1.817593 -0.639812 19 1 0 3.702740 0.860498 1.196910 20 1 0 3.745989 -0.919499 0.974373 21 1 0 3.702908 0.152833 -0.451473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1552564 0.7574766 0.5125770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9331966123 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000011 0.000206 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821987887 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0033 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 -0.000001853 -0.000046507 -0.000001558 2 8 0.000013097 0.000077144 -0.000011693 3 6 -0.000042847 -0.000040627 0.000027842 4 6 0.000044337 -0.000018944 -0.000028562 5 6 -0.000036375 0.000093891 0.000045213 6 6 -0.000021079 -0.000042761 -0.000006045 7 6 0.000028360 0.000003310 0.000012308 8 6 -0.000002286 -0.000021908 -0.000039526 9 6 0.000026082 0.000027682 0.000064154 10 1 -0.000015232 0.000018563 -0.000011340 11 1 -0.000006123 -0.000000463 0.000003180 12 1 -0.000006192 -0.000000181 -0.000001957 13 1 0.000011231 -0.000009184 0.000005334 14 7 -0.000063438 -0.000033451 0.000032572 15 8 0.000053307 -0.000008274 -0.000028561 16 8 0.000016062 -0.000027213 -0.000019212 17 1 -0.000005215 -0.000018797 -0.000003232 18 8 0.000020802 0.000008763 -0.000036939 19 1 0.000000531 -0.000008281 0.000001940 20 1 -0.000024925 0.000019509 0.000002743 21 1 0.000011754 0.000027729 -0.000006661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093891 RMS 0.000029689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058519 RMS 0.000015397 Search for a local minimum. Step number 19 out of a maximum of 108 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 14 15 16 17 18 19 DE= -8.13D-07 DEPred=-5.05D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.90D-03 DXMaxT set to 5.45D-01 ITU= 0 1 1 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00205 0.00469 0.00749 0.01011 0.01585 Eigenvalues --- 0.01721 0.01888 0.02144 0.02472 0.02675 Eigenvalues --- 0.02839 0.02990 0.04157 0.05910 0.06886 Eigenvalues --- 0.07333 0.08092 0.10548 0.10839 0.15440 Eigenvalues --- 0.15935 0.15955 0.15965 0.16034 0.16063 Eigenvalues --- 0.16114 0.19871 0.20806 0.22064 0.22277 Eigenvalues --- 0.22883 0.24095 0.24867 0.25080 0.25312 Eigenvalues --- 0.25949 0.27641 0.29327 0.31786 0.31946 Eigenvalues --- 0.32025 0.32193 0.32510 0.33196 0.33249 Eigenvalues --- 0.33310 0.33586 0.36613 0.43416 0.48717 Eigenvalues --- 0.50677 0.52618 0.55099 0.63043 0.93673 Eigenvalues --- 0.94944 0.99480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.12102163D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53390 -0.38572 -0.08526 -0.10038 0.03746 Iteration 1 RMS(Cart)= 0.00180304 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73712 0.00001 0.00009 0.00003 0.00012 2.73724 R2 2.04859 0.00000 0.00000 -0.00002 -0.00001 2.04858 R3 2.05536 0.00000 0.00000 0.00002 0.00002 2.05538 R4 2.05613 -0.00001 -0.00006 -0.00002 -0.00008 2.05605 R5 2.49250 -0.00001 -0.00001 -0.00004 -0.00005 2.49245 R6 2.85240 0.00003 0.00005 0.00002 0.00008 2.85248 R7 2.25465 0.00004 -0.00003 0.00007 0.00004 2.25469 R8 2.78403 0.00006 -0.00004 0.00015 0.00011 2.78414 R9 2.56534 0.00003 0.00032 -0.00014 0.00018 2.56552 R10 2.78050 0.00000 -0.00012 0.00004 -0.00008 2.78042 R11 2.92520 0.00006 0.00044 0.00002 0.00046 2.92566 R12 2.09513 0.00000 -0.00005 0.00000 -0.00005 2.09508 R13 2.56970 0.00002 0.00011 0.00000 0.00011 2.56981 R14 2.05176 0.00000 -0.00002 0.00000 -0.00002 2.05174 R15 2.66017 0.00000 -0.00001 0.00000 -0.00002 2.66016 R16 2.04436 0.00000 -0.00001 0.00000 -0.00001 2.04435 R17 2.66637 -0.00003 -0.00009 -0.00005 -0.00015 2.66622 R18 2.05232 0.00000 -0.00001 0.00000 -0.00001 2.05231 R19 2.04784 0.00000 0.00002 -0.00001 0.00001 2.04786 R20 2.26369 -0.00005 -0.00011 -0.00004 -0.00015 2.26354 R21 2.26533 0.00003 0.00000 0.00005 0.00005 2.26538 A1 1.83909 0.00000 -0.00013 0.00005 -0.00009 1.83900 A2 1.90888 -0.00001 -0.00013 0.00000 -0.00013 1.90875 A3 1.90154 0.00001 0.00001 0.00012 0.00013 1.90167 A4 1.94482 -0.00001 -0.00003 -0.00010 -0.00013 1.94469 A5 1.94344 0.00000 0.00014 0.00002 0.00016 1.94360 A6 1.92366 0.00000 0.00014 -0.00009 0.00005 1.92371 A7 2.01153 0.00001 0.00002 0.00004 0.00005 2.01159 A8 1.93388 0.00001 0.00009 0.00000 0.00009 1.93397 A9 2.23187 -0.00003 -0.00007 -0.00004 -0.00010 2.23177 A10 2.11720 0.00001 -0.00002 0.00003 0.00002 2.11722 A11 2.09751 0.00000 0.00001 -0.00005 -0.00003 2.09748 A12 2.08666 0.00001 0.00013 0.00003 0.00016 2.08682 A13 2.09720 -0.00001 -0.00012 0.00000 -0.00012 2.09708 A14 2.04993 0.00000 0.00014 -0.00001 0.00013 2.05006 A15 1.98426 0.00000 -0.00033 -0.00002 -0.00035 1.98392 A16 1.85544 0.00000 -0.00002 0.00011 0.00009 1.85553 A17 1.89704 -0.00001 0.00010 -0.00017 -0.00007 1.89697 A18 1.86016 0.00001 0.00022 0.00014 0.00036 1.86053 A19 1.79427 0.00000 -0.00010 -0.00004 -0.00014 1.79413 A20 2.10358 -0.00001 -0.00008 -0.00004 -0.00011 2.10347 A21 2.04250 0.00001 0.00014 0.00005 0.00019 2.04269 A22 2.13707 0.00000 -0.00006 -0.00002 -0.00007 2.13700 A23 2.07450 0.00001 0.00004 -0.00001 0.00003 2.07453 A24 2.11173 -0.00001 0.00004 -0.00004 0.00000 2.11174 A25 2.09535 0.00000 -0.00008 0.00006 -0.00002 2.09534 A26 2.15223 0.00002 0.00001 0.00007 0.00008 2.15231 A27 2.06742 -0.00001 -0.00011 -0.00004 -0.00016 2.06726 A28 2.06337 0.00000 0.00010 -0.00003 0.00008 2.06344 A29 2.08246 0.00000 0.00000 -0.00001 -0.00001 2.08245 A30 2.08692 -0.00001 -0.00009 -0.00007 -0.00016 2.08676 A31 2.11370 0.00001 0.00009 0.00008 0.00017 2.11387 A32 2.00107 0.00001 0.00002 0.00006 0.00007 2.00114 A33 2.02956 0.00001 -0.00007 -0.00001 -0.00008 2.02948 A34 2.25200 -0.00002 0.00006 -0.00006 0.00000 2.25200 D1 -3.11964 -0.00003 -0.00204 -0.00278 -0.00482 -3.12446 D2 -1.02719 -0.00004 -0.00223 -0.00286 -0.00509 -1.03228 D3 1.07650 -0.00004 -0.00214 -0.00289 -0.00503 1.07148 D4 -3.11320 0.00001 0.00023 0.00019 0.00042 -3.11279 D5 0.05149 0.00000 -0.00027 0.00031 0.00004 0.05153 D6 0.32962 0.00000 0.00035 -0.00091 -0.00056 0.32906 D7 -2.74732 0.00000 -0.00016 -0.00052 -0.00068 -2.74800 D8 -2.83331 0.00000 0.00081 -0.00103 -0.00022 -2.83353 D9 0.37293 0.00000 0.00031 -0.00064 -0.00033 0.37260 D10 3.10666 -0.00001 -0.00059 0.00028 -0.00031 3.10635 D11 0.86414 0.00001 -0.00053 0.00056 0.00003 0.86417 D12 -1.09703 0.00001 -0.00024 0.00055 0.00031 -1.09672 D13 -0.09997 -0.00001 -0.00007 -0.00011 -0.00018 -0.10016 D14 -2.34249 0.00000 -0.00002 0.00017 0.00015 -2.34234 D15 1.97952 0.00000 0.00028 0.00016 0.00044 1.97996 D16 3.12197 0.00001 0.00066 -0.00023 0.00043 3.12240 D17 -0.03501 0.00001 0.00064 -0.00028 0.00036 -0.03466 D18 0.04502 0.00001 0.00015 0.00016 0.00031 0.04533 D19 -3.11197 0.00001 0.00013 0.00011 0.00024 -3.11173 D20 0.12690 0.00001 0.00013 -0.00007 0.00006 0.12696 D21 -3.02273 0.00001 0.00032 -0.00016 0.00016 -3.02257 D22 2.41023 0.00000 -0.00013 -0.00026 -0.00039 2.40984 D23 -0.73940 0.00000 0.00006 -0.00035 -0.00029 -0.73969 D24 -1.95008 -0.00001 -0.00010 -0.00032 -0.00042 -1.95050 D25 1.18347 -0.00001 0.00009 -0.00041 -0.00031 1.18315 D26 -2.92379 0.00000 -0.00018 0.00046 0.00028 -2.92351 D27 0.25048 0.00000 -0.00011 0.00059 0.00048 0.25096 D28 1.04095 0.00001 -0.00017 0.00064 0.00047 1.04141 D29 -2.06797 0.00000 -0.00010 0.00077 0.00067 -2.06731 D30 -0.92594 0.00000 -0.00041 0.00056 0.00015 -0.92579 D31 2.24833 0.00000 -0.00034 0.00069 0.00035 2.24868 D32 -0.09656 0.00000 -0.00025 0.00017 -0.00009 -0.09664 D33 3.10564 -0.00001 -0.00030 0.00000 -0.00030 3.10534 D34 3.05353 0.00000 -0.00046 0.00026 -0.00019 3.05333 D35 -0.02746 -0.00001 -0.00051 0.00010 -0.00041 -0.02787 D36 0.03845 0.00000 0.00035 -0.00011 0.00024 0.03869 D37 -3.08295 0.00000 0.00016 -0.00001 0.00016 -3.08279 D38 3.12002 0.00001 0.00041 0.00005 0.00046 3.12048 D39 -0.00138 0.00000 0.00022 0.00016 0.00038 -0.00100 D40 -0.01206 0.00000 -0.00030 -0.00006 -0.00036 -0.01242 D41 -3.13802 -0.00001 -0.00028 0.00000 -0.00028 -3.13830 D42 3.10938 0.00000 -0.00012 -0.00016 -0.00028 3.10910 D43 -0.01657 0.00000 -0.00010 -0.00010 -0.00020 -0.01677 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010500 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-3.286392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012387 -0.239614 0.228701 2 8 0 0.079983 -0.082634 1.665690 3 6 0 1.301448 0.077266 2.136947 4 6 0 1.284972 0.190359 3.642079 5 6 0 0.119218 -0.284457 4.407712 6 6 0 0.185375 -0.187208 5.874340 7 6 0 1.220358 0.456166 6.477809 8 6 0 2.285079 0.923723 5.684483 9 6 0 2.317007 0.800190 4.279362 10 1 0 3.157013 1.170605 3.703566 11 1 0 3.133895 1.387005 6.178806 12 1 0 1.259650 0.561178 7.553806 13 1 0 -0.625108 -0.641420 6.436147 14 7 0 -0.335080 -1.714252 4.025343 15 8 0 -1.407092 -2.030012 4.456437 16 8 0 0.437842 -2.360961 3.376152 17 1 0 -0.739104 0.339843 4.087276 18 8 0 2.319994 0.155205 1.520465 19 1 0 -1.071082 -0.339668 0.018110 20 1 0 0.408236 0.637609 -0.257674 21 1 0 0.536227 -1.131981 -0.065373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448487 0.000000 3 C 2.338370 1.318949 0.000000 4 C 3.676842 2.330802 1.509465 0.000000 5 C 4.181323 2.749719 2.585515 1.473305 0.000000 6 C 5.649345 4.211267 3.909434 2.516875 1.471336 7 C 6.407427 4.974660 4.358122 2.848893 2.458929 8 C 6.033014 4.693176 3.777437 2.389445 2.789408 9 C 4.786974 3.551751 2.478694 1.357615 2.454223 10 H 4.910041 3.897648 2.663233 2.114048 3.441109 11 H 6.924502 5.643973 4.627083 3.359383 3.875414 12 H 7.477734 6.039537 5.438592 3.929345 3.451607 13 H 6.250540 4.854549 4.765632 3.485266 2.189975 14 N 4.085729 2.898692 3.074703 2.529625 1.548194 15 O 4.798383 3.713750 4.142082 3.583356 2.319258 16 O 3.822207 2.871326 2.868169 2.701403 2.340407 17 H 3.968940 2.591036 2.834886 2.077843 1.108669 18 O 2.695281 2.257279 1.193130 2.360879 3.656899 19 H 1.084064 2.026212 3.208146 4.354890 4.548457 20 H 1.087660 2.079863 2.616490 4.022036 4.764406 21 H 1.088015 2.075059 2.626415 4.006795 4.571727 6 7 8 9 10 6 C 0.000000 7 C 1.359887 0.000000 8 C 2.383058 1.407695 0.000000 9 C 2.839500 2.480758 1.410902 0.000000 10 H 3.922569 3.457959 2.178360 1.083678 0.000000 11 H 3.356280 2.148834 1.086036 2.149313 2.484788 12 H 2.129496 1.081823 2.162709 3.449219 4.335405 13 H 1.085734 2.147597 3.388783 3.922499 5.005484 14 N 2.453879 3.625560 4.071472 3.663401 4.540997 15 O 2.818213 4.143732 4.885158 4.680845 5.625106 16 O 3.321127 4.262489 4.419256 3.786809 4.469122 17 H 2.079914 3.093165 3.469534 3.096551 4.002140 18 O 4.861077 5.086751 4.234487 2.833289 2.549033 19 H 5.991440 6.900127 6.705800 5.562076 5.808640 20 H 6.191250 6.786692 6.238079 4.924889 4.850905 21 H 6.024607 6.767827 6.351791 5.077518 5.135692 11 12 13 14 15 11 H 0.000000 12 H 2.466863 0.000000 13 H 4.279116 2.499542 0.000000 14 N 5.127278 4.491190 2.654629 0.000000 15 O 5.938276 4.839366 2.541444 1.197814 0.000000 16 O 5.401001 5.164015 3.667458 1.198787 2.163406 17 H 4.524507 4.007597 2.548149 2.094367 2.489718 18 O 4.886706 6.139246 5.785513 4.101061 5.223626 19 H 7.656200 7.939177 6.440585 4.299895 4.761188 20 H 7.029871 7.858114 6.892818 4.942469 5.712658 21 H 7.216851 7.838496 6.622621 4.222816 5.002971 16 17 18 19 20 16 O 0.000000 17 H 3.030716 0.000000 18 O 3.649268 3.997585 0.000000 19 H 4.199871 4.138847 3.741840 0.000000 20 H 4.711368 4.503737 2.655054 1.794299 0.000000 21 H 3.655703 4.586636 2.711744 1.793926 1.784603 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383436 0.027296 0.580389 2 8 0 1.935944 0.045583 0.630845 3 6 0 1.337186 -0.917786 -0.042234 4 6 0 -0.163462 -0.780152 0.044931 5 6 0 -0.767838 0.505857 0.434208 6 6 0 -2.236819 0.586186 0.455989 7 6 0 -2.992268 -0.529338 0.271069 8 6 0 -2.350092 -1.738009 -0.058065 9 6 0 -0.949128 -1.867471 -0.163835 10 1 0 -0.492284 -2.815451 -0.422652 11 1 0 -2.963268 -2.611636 -0.258727 12 1 0 -4.072134 -0.485034 0.318674 13 1 0 -2.675085 1.563824 0.631955 14 7 0 -0.216493 1.716695 -0.357495 15 8 0 -0.512551 2.785818 0.094260 16 8 0 0.411107 1.462737 -1.346795 17 1 0 -0.424028 0.711287 1.468007 18 8 0 1.843559 -1.818204 -0.639221 19 1 0 3.702788 0.863550 1.191852 20 1 0 3.746255 -0.917519 0.978748 21 1 0 3.702643 0.147151 -0.452819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1553955 0.7574657 0.5125820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9335793043 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000005 0.000131 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821988466 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0033 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 -0.000011087 -0.000013128 0.000037377 2 8 -0.000013077 0.000066405 -0.000019209 3 6 -0.000001030 -0.000048253 0.000008011 4 6 0.000058868 0.000034187 0.000046920 5 6 -0.000028698 -0.000005416 -0.000048747 6 6 0.000045678 0.000004874 0.000022096 7 6 -0.000035493 -0.000023205 -0.000011158 8 6 -0.000001877 0.000006591 0.000009828 9 6 -0.000035120 -0.000025733 -0.000063586 10 1 -0.000005215 0.000012529 0.000005806 11 1 0.000002002 0.000004713 -0.000006080 12 1 0.000001922 -0.000016794 0.000002648 13 1 -0.000004828 -0.000007006 -0.000001374 14 7 0.000056357 -0.000009260 0.000030209 15 8 -0.000023205 -0.000009522 -0.000000526 16 8 -0.000008263 -0.000005317 -0.000004591 17 1 -0.000007537 -0.000011012 0.000007899 18 8 0.000006219 0.000025674 -0.000006288 19 1 -0.000004079 -0.000005913 0.000001244 20 1 -0.000006896 0.000012946 -0.000000732 21 1 0.000015359 0.000012639 -0.000009746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066405 RMS 0.000024238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062796 RMS 0.000013620 Search for a local minimum. Step number 20 out of a maximum of 108 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 14 15 16 17 18 19 20 DE= -5.79D-07 DEPred=-3.29D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 8.95D-03 DXMaxT set to 5.45D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00205 0.00412 0.00511 0.01010 0.01581 Eigenvalues --- 0.01687 0.01871 0.02138 0.02489 0.02689 Eigenvalues --- 0.02865 0.03008 0.04107 0.05911 0.06929 Eigenvalues --- 0.07497 0.08259 0.10590 0.10833 0.15575 Eigenvalues --- 0.15950 0.15963 0.15995 0.16053 0.16111 Eigenvalues --- 0.16154 0.19914 0.21559 0.22201 0.22304 Eigenvalues --- 0.23040 0.24094 0.24845 0.25082 0.25379 Eigenvalues --- 0.25832 0.28184 0.29484 0.31883 0.31949 Eigenvalues --- 0.32026 0.32239 0.32865 0.33199 0.33248 Eigenvalues --- 0.33336 0.33816 0.38465 0.43351 0.49723 Eigenvalues --- 0.50860 0.52827 0.56033 0.65230 0.94195 Eigenvalues --- 0.95653 0.99611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.68379694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58029 -0.77830 0.16641 0.02213 0.00947 Iteration 1 RMS(Cart)= 0.00113553 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73724 -0.00002 0.00004 -0.00005 -0.00001 2.73723 R2 2.04858 0.00000 -0.00001 0.00001 0.00000 2.04858 R3 2.05538 0.00001 0.00001 0.00002 0.00003 2.05541 R4 2.05605 0.00001 -0.00003 0.00001 -0.00002 2.05603 R5 2.49245 0.00000 -0.00002 -0.00001 -0.00003 2.49242 R6 2.85248 -0.00001 0.00006 -0.00011 -0.00006 2.85242 R7 2.25469 0.00001 0.00003 -0.00001 0.00002 2.25471 R8 2.78414 0.00002 0.00014 -0.00013 0.00001 2.78416 R9 2.56552 -0.00006 0.00002 -0.00003 -0.00001 2.56551 R10 2.78042 0.00000 0.00000 0.00002 0.00002 2.78044 R11 2.92566 0.00000 0.00012 0.00002 0.00014 2.92580 R12 2.09508 0.00000 -0.00002 -0.00003 -0.00005 2.09503 R13 2.56981 -0.00004 0.00003 -0.00005 -0.00002 2.56979 R14 2.05174 0.00000 -0.00001 0.00001 0.00000 2.05174 R15 2.66016 0.00001 0.00000 0.00002 0.00003 2.66018 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.66622 0.00001 -0.00006 0.00004 -0.00002 2.66620 R18 2.05231 0.00000 0.00000 0.00001 0.00000 2.05231 R19 2.04786 0.00000 0.00000 0.00000 0.00000 2.04786 R20 2.26354 0.00003 -0.00005 0.00002 -0.00002 2.26352 R21 2.26538 -0.00001 0.00003 -0.00001 0.00002 2.26540 A1 1.83900 0.00000 -0.00001 -0.00002 -0.00003 1.83897 A2 1.90875 0.00000 -0.00005 -0.00006 -0.00010 1.90865 A3 1.90167 0.00001 0.00007 0.00003 0.00010 1.90178 A4 1.94469 0.00000 -0.00006 0.00003 -0.00003 1.94466 A5 1.94360 0.00000 0.00005 0.00008 0.00013 1.94373 A6 1.92371 -0.00001 -0.00001 -0.00006 -0.00007 1.92364 A7 2.01159 -0.00002 0.00002 -0.00007 -0.00005 2.01154 A8 1.93397 0.00000 0.00004 -0.00005 -0.00001 1.93396 A9 2.23177 0.00000 -0.00006 0.00006 0.00000 2.23177 A10 2.11722 0.00000 0.00002 -0.00001 0.00001 2.11723 A11 2.09748 0.00001 -0.00001 -0.00005 -0.00006 2.09742 A12 2.08682 -0.00003 0.00004 -0.00004 0.00000 2.08682 A13 2.09708 0.00001 -0.00004 0.00009 0.00006 2.09713 A14 2.05006 -0.00001 0.00002 -0.00007 -0.00005 2.05001 A15 1.98392 0.00004 -0.00011 0.00002 -0.00009 1.98383 A16 1.85553 0.00000 0.00009 0.00007 0.00016 1.85569 A17 1.89697 -0.00003 -0.00009 -0.00006 -0.00015 1.89682 A18 1.86053 0.00001 0.00015 0.00006 0.00022 1.86074 A19 1.79413 0.00000 -0.00004 -0.00001 -0.00005 1.79408 A20 2.10347 0.00000 -0.00004 0.00007 0.00003 2.10349 A21 2.04269 -0.00001 0.00007 -0.00007 0.00000 2.04269 A22 2.13700 0.00000 -0.00003 0.00000 -0.00003 2.13697 A23 2.07453 0.00000 0.00002 -0.00001 0.00000 2.07453 A24 2.11174 0.00000 -0.00002 0.00000 -0.00001 2.11172 A25 2.09534 0.00001 0.00001 0.00000 0.00001 2.09535 A26 2.15231 0.00000 0.00005 -0.00004 0.00001 2.15232 A27 2.06726 0.00001 -0.00006 0.00005 -0.00001 2.06726 A28 2.06344 -0.00001 0.00001 -0.00001 0.00000 2.06344 A29 2.08245 -0.00001 -0.00002 -0.00002 -0.00003 2.08241 A30 2.08676 0.00001 -0.00006 0.00007 0.00001 2.08677 A31 2.11387 0.00000 0.00007 -0.00005 0.00002 2.11390 A32 2.00114 -0.00001 0.00005 -0.00003 0.00002 2.00116 A33 2.02948 0.00002 -0.00001 -0.00001 -0.00002 2.02945 A34 2.25200 -0.00001 -0.00004 0.00005 0.00001 2.25201 D1 -3.12446 -0.00002 -0.00214 -0.00146 -0.00361 -3.12806 D2 -1.03228 -0.00001 -0.00224 -0.00147 -0.00372 -1.03599 D3 1.07148 -0.00002 -0.00224 -0.00156 -0.00380 1.06768 D4 -3.11279 0.00000 0.00020 0.00015 0.00035 -3.11244 D5 0.05153 0.00002 0.00010 0.00034 0.00044 0.05197 D6 0.32906 0.00002 -0.00037 0.00044 0.00007 0.32913 D7 -2.74800 0.00002 -0.00021 0.00032 0.00011 -2.74789 D8 -2.83353 -0.00001 -0.00028 0.00027 -0.00002 -2.83355 D9 0.37260 0.00000 -0.00012 0.00014 0.00002 0.37262 D10 3.10635 0.00000 -0.00010 0.00017 0.00008 3.10643 D11 0.86417 0.00002 0.00013 0.00031 0.00044 0.86461 D12 -1.09672 0.00000 0.00018 0.00027 0.00045 -1.09627 D13 -0.10016 0.00000 -0.00026 0.00030 0.00004 -0.10012 D14 -2.34234 0.00002 -0.00003 0.00043 0.00040 -2.34194 D15 1.97996 0.00000 0.00002 0.00039 0.00041 1.98037 D16 3.12240 0.00000 0.00015 -0.00007 0.00007 3.12248 D17 -0.03466 0.00000 0.00015 -0.00005 0.00009 -0.03457 D18 0.04533 0.00000 0.00031 -0.00019 0.00012 0.04545 D19 -3.11173 0.00000 0.00031 -0.00017 0.00013 -3.11160 D20 0.12696 0.00000 0.00007 -0.00026 -0.00019 0.12677 D21 -3.02257 -0.00001 0.00006 -0.00017 -0.00011 -3.02268 D22 2.40984 0.00001 -0.00016 -0.00035 -0.00051 2.40933 D23 -0.73969 0.00001 -0.00017 -0.00027 -0.00043 -0.74013 D24 -1.95050 0.00000 -0.00017 -0.00036 -0.00053 -1.95103 D25 1.18315 0.00000 -0.00019 -0.00028 -0.00046 1.18269 D26 -2.92351 0.00000 0.00014 -0.00040 -0.00026 -2.92377 D27 0.25096 -0.00001 0.00018 -0.00056 -0.00038 0.25057 D28 1.04141 0.00001 0.00029 -0.00027 0.00002 1.04143 D29 -2.06731 0.00000 0.00033 -0.00043 -0.00010 -2.06741 D30 -0.92579 0.00002 0.00018 -0.00031 -0.00014 -0.92593 D31 2.24868 0.00001 0.00021 -0.00047 -0.00026 2.24842 D32 -0.09664 0.00001 0.00004 0.00013 0.00017 -0.09647 D33 3.10534 0.00000 -0.00012 0.00022 0.00010 3.10544 D34 3.05333 0.00001 0.00006 0.00004 0.00009 3.05343 D35 -0.02787 0.00001 -0.00010 0.00013 0.00002 -0.02785 D36 0.03869 0.00000 0.00001 -0.00003 -0.00002 0.03868 D37 -3.08279 0.00000 -0.00005 0.00003 -0.00002 -3.08281 D38 3.12048 0.00000 0.00017 -0.00011 0.00005 3.12054 D39 -0.00100 0.00000 0.00011 -0.00006 0.00005 -0.00096 D40 -0.01242 0.00000 -0.00019 0.00006 -0.00013 -0.01255 D41 -3.13830 0.00000 -0.00019 0.00004 -0.00015 -3.13845 D42 3.10910 0.00000 -0.00013 0.00001 -0.00013 3.10898 D43 -0.01677 0.00000 -0.00013 -0.00001 -0.00014 -0.01692 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006079 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-1.072656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012361 -0.239572 0.228759 2 8 0 0.079952 -0.082182 1.665700 3 6 0 1.301461 0.077233 2.136957 4 6 0 1.285004 0.190328 3.642059 5 6 0 0.119040 -0.284134 4.407608 6 6 0 0.185156 -0.186819 5.874243 7 6 0 1.220382 0.456093 6.477760 8 6 0 2.285301 0.923299 5.684468 9 6 0 2.317204 0.799858 4.279349 10 1 0 3.157287 1.170110 3.703559 11 1 0 3.134285 1.386226 6.178838 12 1 0 1.259669 0.561054 7.553760 13 1 0 -0.625537 -0.640673 6.436036 14 7 0 -0.335231 -1.714085 4.025494 15 8 0 -1.407222 -2.029810 4.456633 16 8 0 0.437685 -2.360831 3.376311 17 1 0 -0.739248 0.340029 4.086902 18 8 0 2.320044 0.154855 1.520474 19 1 0 -1.070813 -0.342885 0.018523 20 1 0 0.405359 0.638997 -0.257723 21 1 0 0.539027 -1.130147 -0.065526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448480 0.000000 3 C 2.338315 1.318932 0.000000 4 C 3.676764 2.330753 1.509435 0.000000 5 C 4.181152 2.749613 2.585451 1.473312 0.000000 6 C 5.649185 4.211158 3.909369 2.516853 1.471347 7 C 6.407310 4.974559 4.358059 2.848860 2.458947 8 C 6.032933 4.693086 3.777380 2.389409 2.789436 9 C 4.786916 3.551682 2.478661 1.357609 2.454264 10 H 4.910001 3.897575 2.663214 2.114048 3.441141 11 H 6.924452 5.643898 4.627040 3.359354 3.875443 12 H 7.477614 6.039432 5.438528 3.929311 3.451616 13 H 6.250373 4.854455 4.765584 3.485260 2.189986 14 N 4.085784 2.898984 3.074761 2.529619 1.548268 15 O 4.798490 3.714061 4.142160 3.583381 2.319324 16 O 3.822220 2.871655 2.868146 2.701293 2.340465 17 H 3.968573 2.590670 2.834756 2.077953 1.108643 18 O 2.695220 2.257274 1.193141 2.360866 3.656866 19 H 1.084064 2.026183 3.208107 4.354791 4.547886 20 H 1.087676 2.079795 2.617838 4.022858 4.764395 21 H 1.088005 2.075120 2.624882 4.005787 4.571767 6 7 8 9 10 6 C 0.000000 7 C 1.359875 0.000000 8 C 2.383062 1.407709 0.000000 9 C 2.839515 2.480767 1.410892 0.000000 10 H 3.922587 3.457978 2.178366 1.083679 0.000000 11 H 3.356279 2.148843 1.086037 2.149304 2.484802 12 H 2.129477 1.081821 2.162728 3.449229 4.335430 13 H 1.085734 2.147569 3.388781 3.922519 5.005509 14 N 2.453817 3.625357 4.071262 3.663299 4.540914 15 O 2.818138 4.143545 4.884993 4.680790 5.625064 16 O 3.321109 4.262236 4.418912 3.786558 4.468878 17 H 2.080067 3.093512 3.469916 3.096833 4.002371 18 O 4.861048 5.086716 4.234449 2.833271 2.549034 19 H 5.990933 6.899977 6.705942 5.562298 5.809085 20 H 6.191242 6.787080 6.238962 4.926058 4.852519 21 H 6.024612 6.767200 6.350476 5.075901 5.133465 11 12 13 14 15 11 H 0.000000 12 H 2.466882 0.000000 13 H 4.279104 2.499492 0.000000 14 N 5.127023 4.490950 2.654657 0.000000 15 O 5.938062 4.839120 2.541411 1.197801 0.000000 16 O 5.400578 5.163735 3.667602 1.198799 2.163412 17 H 4.524929 4.007946 2.548163 2.094369 2.489784 18 O 4.886677 6.139212 5.785504 4.101042 5.223629 19 H 7.656510 7.939021 6.439831 4.298498 4.759801 20 H 7.030982 7.858448 6.892512 4.942815 5.712542 21 H 7.215232 7.837922 6.623150 4.223951 5.004718 16 17 18 19 20 16 O 0.000000 17 H 3.030636 0.000000 18 O 3.649121 3.997512 0.000000 19 H 4.197906 4.138601 3.741860 0.000000 20 H 4.712347 4.502808 2.657517 1.794294 0.000000 21 H 3.656651 4.586727 2.708994 1.793999 1.784566 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383407 0.027640 0.580288 2 8 0 1.935931 0.045589 0.631121 3 6 0 1.337279 -0.917668 -0.042179 4 6 0 -0.163351 -0.780162 0.044982 5 6 0 -0.767754 0.505783 0.434458 6 6 0 -2.236751 0.585983 0.456331 7 6 0 -2.992140 -0.529517 0.271108 8 6 0 -2.349891 -1.738111 -0.058227 9 6 0 -0.948926 -1.867514 -0.163917 10 1 0 -0.492007 -2.815452 -0.422755 11 1 0 -2.963029 -2.611716 -0.259106 12 1 0 -4.072008 -0.485259 0.318691 13 1 0 -2.675094 1.563542 0.632546 14 7 0 -0.216767 1.716645 -0.357603 15 8 0 -0.512956 2.785787 0.093987 16 8 0 0.410829 1.462599 -1.346896 17 1 0 -0.423664 0.711445 1.468089 18 8 0 1.843741 -1.817971 -0.639286 19 1 0 3.702620 0.865981 1.188961 20 1 0 3.746577 -0.915761 0.981710 21 1 0 3.702365 0.144071 -0.453378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1554084 0.7574671 0.5126038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9365150452 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000009 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821988655 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0033 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 -0.000012485 0.000005283 0.000029584 2 8 -0.000018218 0.000030058 -0.000022950 3 6 0.000022016 -0.000018551 0.000004408 4 6 0.000047528 0.000042292 0.000048505 5 6 -0.000016811 -0.000029685 -0.000032629 6 6 0.000037659 0.000008583 0.000021890 7 6 -0.000029299 -0.000016812 -0.000013612 8 6 -0.000002199 0.000008322 0.000025246 9 6 -0.000038854 -0.000028058 -0.000067003 10 1 -0.000003050 0.000007317 0.000007654 11 1 0.000000647 0.000005358 -0.000006288 12 1 0.000004427 -0.000015999 0.000003033 13 1 -0.000004053 -0.000009799 -0.000002591 14 7 0.000069676 -0.000005889 -0.000000171 15 8 -0.000022724 -0.000009778 0.000005086 16 8 -0.000020891 0.000002223 0.000009570 17 1 -0.000006697 -0.000005372 0.000007906 18 8 -0.000006042 0.000018311 -0.000004009 19 1 -0.000002773 -0.000001711 -0.000002987 20 1 -0.000004850 0.000007392 -0.000002629 21 1 0.000006993 0.000006514 -0.000008015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069676 RMS 0.000022014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059159 RMS 0.000012015 Search for a local minimum. Step number 21 out of a maximum of 108 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 14 15 16 17 18 19 20 21 DE= -1.89D-07 DEPred=-1.07D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 6.63D-03 DXMaxT set to 5.45D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00204 0.00349 0.00486 0.01012 0.01584 Eigenvalues --- 0.01686 0.01855 0.02140 0.02458 0.02696 Eigenvalues --- 0.02862 0.03002 0.04169 0.05932 0.06902 Eigenvalues --- 0.07396 0.08273 0.10564 0.10840 0.15584 Eigenvalues --- 0.15958 0.15965 0.16004 0.16052 0.16104 Eigenvalues --- 0.16204 0.19931 0.21233 0.22111 0.22295 Eigenvalues --- 0.22928 0.24114 0.24848 0.25087 0.25462 Eigenvalues --- 0.25842 0.28345 0.29554 0.31896 0.31947 Eigenvalues --- 0.32023 0.32238 0.32899 0.33199 0.33248 Eigenvalues --- 0.33342 0.33816 0.38271 0.43504 0.49479 Eigenvalues --- 0.50908 0.53198 0.56029 0.62532 0.93988 Eigenvalues --- 0.96525 0.99471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.25385148D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65676 -0.80336 0.05487 0.09008 0.00164 Iteration 1 RMS(Cart)= 0.00045910 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73723 -0.00001 -0.00003 0.00000 -0.00003 2.73720 R2 2.04858 0.00000 0.00000 0.00000 0.00000 2.04859 R3 2.05541 0.00000 0.00002 0.00000 0.00002 2.05543 R4 2.05603 0.00001 0.00001 0.00000 0.00001 2.05604 R5 2.49242 0.00001 -0.00001 0.00004 0.00003 2.49245 R6 2.85242 0.00001 -0.00004 0.00007 0.00004 2.85245 R7 2.25471 0.00000 0.00001 -0.00001 0.00000 2.25471 R8 2.78416 0.00002 0.00004 0.00000 0.00004 2.78420 R9 2.56551 -0.00006 -0.00008 -0.00005 -0.00012 2.56539 R10 2.78044 0.00000 0.00004 0.00000 0.00004 2.78048 R11 2.92580 -0.00001 -0.00004 0.00005 0.00001 2.92581 R12 2.09503 0.00000 -0.00002 0.00001 -0.00001 2.09502 R13 2.56979 -0.00003 -0.00005 0.00000 -0.00005 2.56974 R14 2.05174 0.00000 0.00001 0.00000 0.00001 2.05175 R15 2.66018 0.00001 0.00003 -0.00002 0.00001 2.66020 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.66620 0.00002 0.00002 0.00003 0.00005 2.66625 R18 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R19 2.04786 0.00000 0.00000 -0.00001 -0.00001 2.04785 R20 2.26352 0.00003 0.00002 0.00000 0.00002 2.26354 R21 2.26540 -0.00003 0.00001 -0.00004 -0.00003 2.26537 A1 1.83897 0.00001 0.00001 0.00005 0.00005 1.83902 A2 1.90865 0.00000 -0.00004 0.00003 -0.00001 1.90864 A3 1.90178 0.00000 0.00004 0.00002 0.00006 1.90183 A4 1.94466 0.00000 0.00001 -0.00004 -0.00003 1.94463 A5 1.94373 0.00000 0.00005 -0.00002 0.00003 1.94376 A6 1.92364 -0.00001 -0.00006 -0.00003 -0.00010 1.92354 A7 2.01154 -0.00001 -0.00005 0.00004 -0.00001 2.01153 A8 1.93396 0.00001 -0.00003 0.00005 0.00002 1.93398 A9 2.23177 -0.00001 0.00001 -0.00006 -0.00004 2.23173 A10 2.11723 0.00000 0.00001 0.00001 0.00002 2.11724 A11 2.09742 0.00002 -0.00003 0.00003 0.00000 2.09742 A12 2.08682 -0.00002 -0.00005 0.00000 -0.00005 2.08677 A13 2.09713 0.00001 0.00007 -0.00003 0.00005 2.09718 A14 2.05001 -0.00001 -0.00007 0.00001 -0.00006 2.04995 A15 1.98383 0.00003 0.00003 0.00007 0.00010 1.98392 A16 1.85569 0.00000 0.00011 -0.00003 0.00008 1.85578 A17 1.89682 -0.00003 -0.00010 0.00000 -0.00011 1.89672 A18 1.86074 0.00000 0.00006 -0.00002 0.00003 1.86078 A19 1.79408 0.00000 0.00000 -0.00004 -0.00004 1.79404 A20 2.10349 0.00000 0.00004 0.00000 0.00004 2.10354 A21 2.04269 -0.00001 -0.00004 -0.00002 -0.00006 2.04263 A22 2.13697 0.00000 0.00000 0.00002 0.00002 2.13699 A23 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07452 A24 2.11172 0.00000 -0.00001 0.00000 -0.00001 2.11171 A25 2.09535 0.00000 0.00001 0.00001 0.00002 2.09537 A26 2.15232 0.00000 0.00000 -0.00001 -0.00001 2.15231 A27 2.06726 0.00001 0.00003 0.00002 0.00005 2.06731 A28 2.06344 -0.00001 -0.00003 -0.00002 -0.00004 2.06340 A29 2.08241 0.00000 -0.00003 0.00003 0.00000 2.08242 A30 2.08677 0.00001 0.00005 0.00000 0.00005 2.08682 A31 2.11390 -0.00001 -0.00002 -0.00003 -0.00005 2.11385 A32 2.00116 -0.00002 0.00000 -0.00006 -0.00006 2.00110 A33 2.02945 0.00003 0.00001 0.00007 0.00007 2.02953 A34 2.25201 -0.00001 0.00000 -0.00001 -0.00001 2.25200 D1 -3.12806 -0.00001 -0.00141 -0.00025 -0.00166 -3.12973 D2 -1.03599 0.00000 -0.00142 -0.00025 -0.00167 -1.03766 D3 1.06768 -0.00001 -0.00150 -0.00026 -0.00176 1.06592 D4 -3.11244 0.00000 0.00016 0.00001 0.00017 -3.11227 D5 0.05197 0.00001 0.00034 -0.00001 0.00033 0.05230 D6 0.32913 0.00001 0.00006 0.00031 0.00037 0.32950 D7 -2.74789 0.00001 0.00012 0.00032 0.00044 -2.74745 D8 -2.83355 0.00000 -0.00011 0.00033 0.00022 -2.83333 D9 0.37262 0.00000 -0.00005 0.00034 0.00029 0.37291 D10 3.10643 0.00001 0.00011 -0.00005 0.00006 3.10649 D11 0.86461 0.00002 0.00031 -0.00013 0.00018 0.86479 D12 -1.09627 0.00000 0.00023 -0.00010 0.00013 -1.09614 D13 -0.10012 0.00000 0.00004 -0.00006 -0.00002 -0.10013 D14 -2.34194 0.00001 0.00024 -0.00014 0.00010 -2.34184 D15 1.98037 0.00000 0.00016 -0.00010 0.00005 1.98042 D16 3.12248 0.00000 -0.00003 -0.00003 -0.00006 3.12241 D17 -0.03457 0.00000 0.00001 -0.00007 -0.00006 -0.03462 D18 0.04545 0.00000 0.00004 -0.00003 0.00001 0.04546 D19 -3.11160 0.00000 0.00008 -0.00006 0.00002 -3.11158 D20 0.12677 -0.00001 -0.00014 0.00011 -0.00004 0.12674 D21 -3.02268 -0.00001 -0.00014 0.00009 -0.00005 -3.02274 D22 2.40933 0.00001 -0.00027 0.00022 -0.00005 2.40928 D23 -0.74013 0.00001 -0.00027 0.00020 -0.00007 -0.74020 D24 -1.95103 0.00000 -0.00029 0.00016 -0.00013 -1.95116 D25 1.18269 0.00000 -0.00028 0.00014 -0.00015 1.18255 D26 -2.92377 0.00000 -0.00018 0.00001 -0.00017 -2.92394 D27 0.25057 -0.00001 -0.00035 0.00006 -0.00028 0.25029 D28 1.04143 0.00000 -0.00001 -0.00007 -0.00007 1.04136 D29 -2.06741 0.00000 -0.00017 -0.00001 -0.00018 -2.06759 D30 -0.92593 0.00001 -0.00003 -0.00002 -0.00005 -0.92598 D31 2.24842 0.00001 -0.00020 0.00004 -0.00016 2.24826 D32 -0.09647 0.00000 0.00016 -0.00007 0.00009 -0.09638 D33 3.10544 0.00000 0.00014 0.00000 0.00015 3.10559 D34 3.05343 0.00001 0.00015 -0.00004 0.00011 3.05354 D35 -0.02785 0.00001 0.00014 0.00003 0.00017 -0.02769 D36 0.03868 0.00000 -0.00009 -0.00002 -0.00011 0.03857 D37 -3.08281 0.00000 -0.00007 0.00001 -0.00006 -3.08288 D38 3.12054 0.00000 -0.00007 -0.00009 -0.00016 3.12037 D39 -0.00096 0.00000 -0.00006 -0.00006 -0.00012 -0.00108 D40 -0.01255 0.00000 -0.00001 0.00007 0.00006 -0.01250 D41 -3.13845 0.00000 -0.00006 0.00011 0.00005 -3.13840 D42 3.10898 0.00000 -0.00003 0.00004 0.00001 3.10899 D43 -0.01692 0.00000 -0.00007 0.00008 0.00000 -0.01691 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-3.206825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012289 -0.239349 0.228687 2 8 0 0.079951 -0.081781 1.665595 3 6 0 1.301514 0.077091 2.136945 4 6 0 1.285031 0.190204 3.642065 5 6 0 0.118995 -0.284164 4.407600 6 6 0 0.185139 -0.186730 5.874248 7 6 0 1.220384 0.456119 6.477735 8 6 0 2.285306 0.923278 5.684409 9 6 0 2.317205 0.799715 4.279275 10 1 0 3.157320 1.169904 3.703501 11 1 0 3.134324 1.386229 6.178698 12 1 0 1.259714 0.561021 7.553742 13 1 0 -0.625629 -0.640474 6.436034 14 7 0 -0.335339 -1.714178 4.025768 15 8 0 -1.407301 -2.029762 4.457115 16 8 0 0.437381 -2.361057 3.376511 17 1 0 -0.739316 0.339923 4.086829 18 8 0 2.320133 0.154405 1.520482 19 1 0 -1.070628 -0.343888 0.018480 20 1 0 0.404388 0.639688 -0.257868 21 1 0 0.540162 -1.129248 -0.065668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448461 0.000000 3 C 2.338304 1.318950 0.000000 4 C 3.676779 2.330800 1.509454 0.000000 5 C 4.181215 2.749741 2.585484 1.473333 0.000000 6 C 5.649258 4.211276 3.909390 2.516840 1.471369 7 C 6.407321 4.974598 4.358062 2.848845 2.458971 8 C 6.032873 4.693038 3.777351 2.389376 2.789456 9 C 4.786801 3.551573 2.478587 1.357543 2.454260 10 H 4.909863 3.897433 2.663147 2.114014 3.441147 11 H 6.924328 5.643789 4.626964 3.359296 3.875463 12 H 7.477634 6.039479 5.438531 3.929296 3.451635 13 H 6.250460 4.854592 4.765600 3.485242 2.189969 14 N 4.086234 2.899587 3.074994 2.529723 1.548275 15 O 4.799088 3.714719 4.142427 3.583464 2.319298 16 O 3.822649 2.872296 2.868417 2.701474 2.340512 17 H 3.968549 2.590638 2.834804 2.078031 1.108637 18 O 2.695176 2.257268 1.193142 2.360896 3.656884 19 H 1.084065 2.026208 3.208142 4.354854 4.547873 20 H 1.087686 2.079780 2.618488 4.023312 4.764613 21 H 1.088011 2.075151 2.624198 4.005379 4.571835 6 7 8 9 10 6 C 0.000000 7 C 1.359847 0.000000 8 C 2.383035 1.407715 0.000000 9 C 2.839493 2.480786 1.410917 0.000000 10 H 3.922558 3.457975 2.178355 1.083674 0.000000 11 H 3.356275 2.148883 1.086038 2.149300 2.484739 12 H 2.129446 1.081823 2.162747 3.449260 4.335436 13 H 1.085740 2.147561 3.388776 3.922502 5.005488 14 N 2.453747 3.625273 4.071246 3.663320 4.540975 15 O 2.817960 4.143337 4.884879 4.680761 5.625084 16 O 3.321147 4.262296 4.419059 3.786714 4.469081 17 H 2.080108 3.093600 3.470000 3.096896 4.002447 18 O 4.861054 5.086731 4.234462 2.833262 2.549057 19 H 5.990966 6.900053 6.706024 5.562340 5.809173 20 H 6.191436 6.787334 6.239305 4.926474 4.853062 21 H 6.024698 6.766994 6.349943 5.075166 5.132470 11 12 13 14 15 11 H 0.000000 12 H 2.466957 0.000000 13 H 4.279135 2.499476 0.000000 14 N 5.127007 4.490804 2.654522 0.000000 15 O 5.937947 4.838825 2.541112 1.197813 0.000000 16 O 5.400733 5.163722 3.667571 1.198784 2.163403 17 H 4.525015 4.008053 2.548111 2.094340 2.489724 18 O 4.886642 6.139222 5.785498 4.101169 5.223808 19 H 7.656580 7.939114 6.439797 4.298454 4.759937 20 H 7.031306 7.858691 6.892610 4.943421 5.713077 21 H 7.214528 7.837740 6.623450 4.224747 5.005907 16 17 18 19 20 16 O 0.000000 17 H 3.030588 0.000000 18 O 3.649266 3.997596 0.000000 19 H 4.197551 4.138699 3.741867 0.000000 20 H 4.713201 4.502700 2.658591 1.794286 0.000000 21 H 3.657391 4.586802 2.707754 1.794022 1.784519 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383495 0.027979 0.580388 2 8 0 1.936040 0.045619 0.631416 3 6 0 1.337496 -0.917435 -0.042306 4 6 0 -0.163172 -0.780172 0.044896 5 6 0 -0.767779 0.505672 0.434467 6 6 0 -2.236815 0.585527 0.456425 7 6 0 -2.991983 -0.530083 0.271173 8 6 0 -2.349493 -1.738553 -0.058178 9 6 0 -0.948482 -1.867640 -0.163969 10 1 0 -0.491417 -2.815489 -0.422858 11 1 0 -2.962411 -2.612318 -0.259036 12 1 0 -4.071863 -0.486001 0.318692 13 1 0 -2.675318 1.563000 0.632754 14 7 0 -0.217273 1.716734 -0.357635 15 8 0 -0.513860 2.785752 0.094021 16 8 0 0.410462 1.462997 -1.346902 17 1 0 -0.423640 0.711473 1.468049 18 8 0 1.844111 -1.817491 -0.639657 19 1 0 3.702642 0.867092 1.188031 20 1 0 3.746959 -0.914874 0.982860 21 1 0 3.702330 0.143194 -0.453458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1553278 0.7574312 0.5125898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9243708404 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000008 -0.000096 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821988678 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0033 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 -0.000000756 0.000007311 0.000009326 2 8 -0.000008800 0.000004689 0.000000718 3 6 0.000010444 0.000002756 -0.000005575 4 6 -0.000008299 0.000007644 -0.000001236 5 6 -0.000002377 -0.000023010 -0.000011586 6 6 0.000007335 -0.000000991 0.000004434 7 6 -0.000001931 -0.000005695 -0.000004111 8 6 -0.000001453 0.000000316 0.000017234 9 6 -0.000000537 -0.000003742 -0.000017945 10 1 -0.000002152 0.000008086 0.000002846 11 1 -0.000002159 0.000004996 -0.000001598 12 1 0.000003778 -0.000009299 0.000001110 13 1 0.000002829 -0.000010632 -0.000001305 14 7 0.000037459 -0.000001101 -0.000008558 15 8 -0.000010209 -0.000010229 0.000004583 16 8 -0.000003821 0.000006645 0.000001207 17 1 -0.000002254 -0.000003547 0.000005442 18 8 -0.000007338 0.000010518 0.000003998 19 1 -0.000003365 0.000001614 0.000002218 20 1 -0.000006076 0.000007258 0.000001728 21 1 -0.000000317 0.000006412 -0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037459 RMS 0.000008396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017999 RMS 0.000003763 Search for a local minimum. Step number 22 out of a maximum of 108 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 14 15 16 17 18 19 20 21 22 DE= -2.28D-08 DEPred=-3.21D-08 R= 7.10D-01 Trust test= 7.10D-01 RLast= 3.13D-03 DXMaxT set to 5.45D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 1 0 -1 1 0 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00200 0.00357 0.00492 0.01017 0.01589 Eigenvalues --- 0.01709 0.01869 0.02138 0.02398 0.02673 Eigenvalues --- 0.02821 0.03019 0.04212 0.05928 0.06841 Eigenvalues --- 0.07155 0.08182 0.10532 0.10838 0.15603 Eigenvalues --- 0.15649 0.15959 0.15967 0.16007 0.16067 Eigenvalues --- 0.16120 0.19645 0.20293 0.21969 0.22300 Eigenvalues --- 0.22915 0.24117 0.24843 0.25123 0.25618 Eigenvalues --- 0.25962 0.27057 0.29829 0.31918 0.31958 Eigenvalues --- 0.32022 0.32247 0.32631 0.33196 0.33252 Eigenvalues --- 0.33293 0.33567 0.37118 0.43440 0.47569 Eigenvalues --- 0.50750 0.52554 0.54859 0.61593 0.93688 Eigenvalues --- 0.94964 0.99563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.42845298D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98909 0.18075 -0.29422 0.12471 -0.00032 Iteration 1 RMS(Cart)= 0.00008419 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73720 -0.00001 -0.00002 -0.00001 -0.00003 2.73717 R2 2.04859 0.00000 0.00000 0.00000 0.00000 2.04858 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.05604 0.00000 0.00001 0.00000 0.00001 2.05605 R5 2.49245 0.00000 0.00000 0.00000 0.00000 2.49246 R6 2.85245 -0.00001 -0.00002 -0.00001 -0.00003 2.85243 R7 2.25471 -0.00001 0.00000 0.00000 -0.00001 2.25471 R8 2.78420 0.00000 -0.00001 0.00002 0.00001 2.78420 R9 2.56539 0.00000 -0.00002 0.00002 0.00000 2.56538 R10 2.78048 0.00000 0.00001 0.00000 0.00002 2.78050 R11 2.92581 -0.00001 -0.00003 -0.00001 -0.00004 2.92577 R12 2.09502 0.00000 0.00000 0.00001 0.00000 2.09502 R13 2.56974 0.00000 -0.00002 0.00001 -0.00001 2.56973 R14 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R15 2.66020 0.00000 0.00001 -0.00001 0.00000 2.66019 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.66625 0.00001 0.00001 0.00001 0.00003 2.66627 R18 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R19 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R20 2.26354 0.00002 0.00001 0.00001 0.00002 2.26356 R21 2.26537 -0.00001 0.00000 -0.00001 -0.00002 2.26536 A1 1.83902 0.00000 0.00000 0.00000 0.00000 1.83902 A2 1.90864 0.00000 0.00000 0.00001 0.00001 1.90865 A3 1.90183 0.00000 0.00000 0.00001 0.00001 1.90184 A4 1.94463 0.00000 0.00001 -0.00001 0.00000 1.94464 A5 1.94376 0.00000 0.00000 -0.00001 -0.00001 1.94376 A6 1.92354 0.00000 -0.00002 0.00000 -0.00001 1.92353 A7 2.01153 -0.00001 -0.00001 -0.00001 -0.00002 2.01151 A8 1.93398 -0.00001 -0.00001 -0.00002 -0.00003 1.93395 A9 2.23173 0.00001 0.00001 0.00001 0.00002 2.23175 A10 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A11 2.09742 0.00000 -0.00001 0.00001 0.00000 2.09742 A12 2.08677 0.00000 -0.00002 0.00000 -0.00002 2.08675 A13 2.09718 0.00000 0.00002 -0.00001 0.00002 2.09720 A14 2.04995 0.00000 -0.00002 0.00000 -0.00002 2.04993 A15 1.98392 0.00001 0.00003 0.00001 0.00004 1.98396 A16 1.85578 0.00000 0.00002 0.00000 0.00001 1.85579 A17 1.89672 0.00000 -0.00002 0.00001 -0.00001 1.89671 A18 1.86078 0.00000 -0.00001 -0.00002 -0.00003 1.86075 A19 1.79404 0.00000 0.00001 0.00000 0.00001 1.79405 A20 2.10354 0.00000 0.00002 0.00000 0.00002 2.10355 A21 2.04263 0.00000 -0.00002 -0.00001 -0.00003 2.04260 A22 2.13699 0.00000 0.00000 0.00001 0.00001 2.13700 A23 2.07452 0.00000 0.00000 0.00001 0.00000 2.07452 A24 2.11171 0.00000 0.00000 0.00000 0.00000 2.11171 A25 2.09537 0.00000 0.00000 -0.00001 0.00000 2.09537 A26 2.15231 0.00000 -0.00001 0.00000 -0.00001 2.15230 A27 2.06731 0.00000 0.00002 0.00001 0.00002 2.06733 A28 2.06340 0.00000 -0.00001 0.00000 -0.00001 2.06339 A29 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 A30 2.08682 0.00000 0.00002 0.00001 0.00003 2.08684 A31 2.11385 0.00000 -0.00002 -0.00001 -0.00002 2.11382 A32 2.00110 -0.00001 -0.00001 -0.00001 -0.00002 2.00108 A33 2.02953 0.00000 0.00001 0.00002 0.00002 2.02955 A34 2.25200 0.00000 0.00000 0.00000 0.00000 2.25200 D1 -3.12973 0.00000 0.00000 -0.00005 -0.00005 -3.12978 D2 -1.03766 0.00000 0.00002 -0.00006 -0.00004 -1.03771 D3 1.06592 0.00000 0.00000 -0.00005 -0.00005 1.06587 D4 -3.11227 0.00000 0.00001 0.00001 0.00002 -3.11225 D5 0.05230 0.00000 0.00007 -0.00001 0.00006 0.05236 D6 0.32950 0.00000 0.00008 0.00006 0.00014 0.32963 D7 -2.74745 0.00000 0.00010 0.00002 0.00011 -2.74734 D8 -2.83333 0.00000 0.00002 0.00008 0.00010 -2.83323 D9 0.37291 0.00000 0.00004 0.00004 0.00008 0.37299 D10 3.10649 0.00000 0.00005 -0.00001 0.00004 3.10653 D11 0.86479 0.00000 0.00007 -0.00004 0.00003 0.86482 D12 -1.09614 0.00000 0.00004 -0.00004 -0.00001 -1.09614 D13 -0.10013 0.00000 0.00003 0.00003 0.00006 -0.10007 D14 -2.34184 0.00000 0.00005 0.00001 0.00005 -2.34179 D15 1.98042 0.00000 0.00002 0.00000 0.00001 1.98043 D16 3.12241 0.00000 -0.00004 -0.00002 -0.00006 3.12235 D17 -0.03462 0.00000 -0.00003 0.00005 0.00002 -0.03460 D18 0.04546 0.00000 -0.00002 -0.00006 -0.00008 0.04537 D19 -3.11158 0.00000 -0.00001 0.00001 0.00000 -3.11158 D20 0.12674 0.00000 -0.00004 0.00002 -0.00002 0.12671 D21 -3.02274 0.00000 -0.00004 0.00000 -0.00004 -3.02277 D22 2.40928 0.00000 -0.00004 0.00004 0.00000 2.40928 D23 -0.74020 0.00000 -0.00004 0.00003 -0.00001 -0.74020 D24 -1.95116 0.00000 -0.00004 0.00004 0.00000 -1.95116 D25 1.18255 0.00000 -0.00004 0.00003 -0.00001 1.18253 D26 -2.92394 0.00000 -0.00008 -0.00004 -0.00012 -2.92406 D27 0.25029 0.00000 -0.00012 -0.00005 -0.00017 0.25012 D28 1.04136 0.00000 -0.00005 -0.00006 -0.00011 1.04125 D29 -2.06759 0.00000 -0.00010 -0.00007 -0.00017 -2.06775 D30 -0.92598 0.00000 -0.00004 -0.00004 -0.00008 -0.92606 D31 2.24826 0.00000 -0.00009 -0.00005 -0.00013 2.24812 D32 -0.09638 0.00000 0.00004 -0.00002 0.00001 -0.09636 D33 3.10559 0.00000 0.00005 -0.00002 0.00003 3.10562 D34 3.05354 0.00000 0.00004 -0.00001 0.00003 3.05356 D35 -0.02769 0.00000 0.00005 -0.00001 0.00004 -0.02764 D36 0.03857 0.00000 -0.00003 -0.00001 -0.00004 0.03853 D37 -3.08288 0.00000 -0.00002 -0.00005 -0.00007 -3.08295 D38 3.12037 0.00000 -0.00005 -0.00001 -0.00006 3.12031 D39 -0.00108 0.00000 -0.00004 -0.00005 -0.00009 -0.00116 D40 -0.01250 0.00000 0.00002 0.00006 0.00008 -0.01242 D41 -3.13840 0.00000 0.00001 -0.00002 -0.00001 -3.13841 D42 3.10899 0.00000 0.00001 0.00009 0.00011 3.10910 D43 -0.01691 0.00000 0.00000 0.00002 0.00002 -0.01689 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.988190D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4485 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0841 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,21) 1.088 -DE/DX = 0.0 ! ! R5 R(2,3) 1.319 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,18) 1.1931 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4733 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3575 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4714 -DE/DX = 0.0 ! ! R11 R(5,14) 1.5483 -DE/DX = 0.0 ! ! R12 R(5,17) 1.1086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3598 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0857 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4077 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4109 -DE/DX = 0.0 ! ! R18 R(8,11) 1.086 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1978 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1988 -DE/DX = 0.0 ! ! A1 A(2,1,19) 105.3681 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3569 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.9671 -DE/DX = 0.0 ! ! A4 A(19,1,20) 111.4192 -DE/DX = 0.0 ! ! A5 A(19,1,21) 111.3694 -DE/DX = 0.0 ! ! A6 A(20,1,21) 110.2108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.252 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.8091 -DE/DX = 0.0 ! ! A9 A(2,3,18) 127.8688 -DE/DX = 0.0 ! ! A10 A(4,3,18) 121.3091 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1733 -DE/DX = 0.0 ! ! A12 A(3,4,9) 119.563 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.1596 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.4535 -DE/DX = 0.0 ! ! A15 A(4,5,14) 113.6705 -DE/DX = 0.0 ! ! A16 A(4,5,17) 106.3283 -DE/DX = 0.0 ! ! A17 A(6,5,14) 108.6738 -DE/DX = 0.0 ! ! A18 A(6,5,17) 106.6148 -DE/DX = 0.0 ! ! A19 A(14,5,17) 102.7908 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.5237 -DE/DX = 0.0 ! ! A21 A(5,6,13) 117.0339 -DE/DX = 0.0 ! ! A22 A(7,6,13) 122.4407 -DE/DX = 0.0 ! ! A23 A(6,7,8) 118.8613 -DE/DX = 0.0 ! ! A24 A(6,7,12) 120.9922 -DE/DX = 0.0 ! ! A25 A(8,7,12) 120.0559 -DE/DX = 0.0 ! ! A26 A(7,8,9) 123.3181 -DE/DX = 0.0 ! ! A27 A(7,8,11) 118.4481 -DE/DX = 0.0 ! ! A28 A(9,8,11) 118.2241 -DE/DX = 0.0 ! ! A29 A(4,9,8) 119.3137 -DE/DX = 0.0 ! ! A30 A(4,9,10) 119.5657 -DE/DX = 0.0 ! ! A31 A(8,9,10) 121.1145 -DE/DX = 0.0 ! ! A32 A(5,14,15) 114.6546 -DE/DX = 0.0 ! ! A33 A(5,14,16) 116.2834 -DE/DX = 0.0 ! ! A34 A(15,14,16) 129.03 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.3202 -DE/DX = 0.0 ! ! D2 D(20,1,2,3) -59.4537 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 61.0728 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.3199 -DE/DX = 0.0 ! ! D5 D(1,2,3,18) 2.9968 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 18.8787 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -157.4174 -DE/DX = 0.0 ! ! D8 D(18,3,4,5) -162.3378 -DE/DX = 0.0 ! ! D9 D(18,3,4,9) 21.3661 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 177.9889 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 49.5487 -DE/DX = 0.0 ! ! D12 D(3,4,5,17) -62.804 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -5.7372 -DE/DX = 0.0 ! ! D14 D(9,4,5,14) -134.1775 -DE/DX = 0.0 ! ! D15 D(9,4,5,17) 113.4698 -DE/DX = 0.0 ! ! D16 D(3,4,9,8) 178.9011 -DE/DX = 0.0 ! ! D17 D(3,4,9,10) -1.9838 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) 2.6045 -DE/DX = 0.0 ! ! D19 D(5,4,9,10) -178.2804 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 7.2616 -DE/DX = 0.0 ! ! D21 D(4,5,6,13) -173.1901 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 138.0415 -DE/DX = 0.0 ! ! D23 D(14,5,6,13) -42.4102 -DE/DX = 0.0 ! ! D24 D(17,5,6,7) -111.7934 -DE/DX = 0.0 ! ! D25 D(17,5,6,13) 67.7549 -DE/DX = 0.0 ! ! D26 D(4,5,14,15) -167.5296 -DE/DX = 0.0 ! ! D27 D(4,5,14,16) 14.3407 -DE/DX = 0.0 ! ! D28 D(6,5,14,15) 59.6657 -DE/DX = 0.0 ! ! D29 D(6,5,14,16) -118.464 -DE/DX = 0.0 ! ! D30 D(17,5,14,15) -53.0547 -DE/DX = 0.0 ! ! D31 D(17,5,14,16) 128.8156 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -5.522 -DE/DX = 0.0 ! ! D33 D(5,6,7,12) 177.937 -DE/DX = 0.0 ! ! D34 D(13,6,7,8) 174.9547 -DE/DX = 0.0 ! ! D35 D(13,6,7,12) -1.5862 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 2.21 -DE/DX = 0.0 ! ! D37 D(6,7,8,11) -176.6359 -DE/DX = 0.0 ! ! D38 D(12,7,8,9) 178.7841 -DE/DX = 0.0 ! ! D39 D(12,7,8,11) -0.0617 -DE/DX = 0.0 ! ! D40 D(7,8,9,4) -0.7162 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -179.8172 -DE/DX = 0.0 ! ! D42 D(11,8,9,4) 178.1321 -DE/DX = 0.0 ! ! D43 D(11,8,9,10) -0.969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012289 -0.239349 0.228687 2 8 0 0.079951 -0.081781 1.665595 3 6 0 1.301514 0.077091 2.136945 4 6 0 1.285031 0.190204 3.642065 5 6 0 0.118995 -0.284164 4.407600 6 6 0 0.185139 -0.186730 5.874248 7 6 0 1.220384 0.456119 6.477735 8 6 0 2.285306 0.923278 5.684409 9 6 0 2.317205 0.799715 4.279275 10 1 0 3.157320 1.169904 3.703501 11 1 0 3.134324 1.386229 6.178698 12 1 0 1.259714 0.561021 7.553742 13 1 0 -0.625629 -0.640474 6.436034 14 7 0 -0.335339 -1.714178 4.025768 15 8 0 -1.407301 -2.029762 4.457115 16 8 0 0.437381 -2.361057 3.376511 17 1 0 -0.739316 0.339923 4.086829 18 8 0 2.320133 0.154405 1.520482 19 1 0 -1.070628 -0.343888 0.018480 20 1 0 0.404388 0.639688 -0.257868 21 1 0 0.540162 -1.129248 -0.065668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448461 0.000000 3 C 2.338304 1.318950 0.000000 4 C 3.676779 2.330800 1.509454 0.000000 5 C 4.181215 2.749741 2.585484 1.473333 0.000000 6 C 5.649258 4.211276 3.909390 2.516840 1.471369 7 C 6.407321 4.974598 4.358062 2.848845 2.458971 8 C 6.032873 4.693038 3.777351 2.389376 2.789456 9 C 4.786801 3.551573 2.478587 1.357543 2.454260 10 H 4.909863 3.897433 2.663147 2.114014 3.441147 11 H 6.924328 5.643789 4.626964 3.359296 3.875463 12 H 7.477634 6.039479 5.438531 3.929296 3.451635 13 H 6.250460 4.854592 4.765600 3.485242 2.189969 14 N 4.086234 2.899587 3.074994 2.529723 1.548275 15 O 4.799088 3.714719 4.142427 3.583464 2.319298 16 O 3.822649 2.872296 2.868417 2.701474 2.340512 17 H 3.968549 2.590638 2.834804 2.078031 1.108637 18 O 2.695176 2.257268 1.193142 2.360896 3.656884 19 H 1.084065 2.026208 3.208142 4.354854 4.547873 20 H 1.087686 2.079780 2.618488 4.023312 4.764613 21 H 1.088011 2.075151 2.624198 4.005379 4.571835 6 7 8 9 10 6 C 0.000000 7 C 1.359847 0.000000 8 C 2.383035 1.407715 0.000000 9 C 2.839493 2.480786 1.410917 0.000000 10 H 3.922558 3.457975 2.178355 1.083674 0.000000 11 H 3.356275 2.148883 1.086038 2.149300 2.484739 12 H 2.129446 1.081823 2.162747 3.449260 4.335436 13 H 1.085740 2.147561 3.388776 3.922502 5.005488 14 N 2.453747 3.625273 4.071246 3.663320 4.540975 15 O 2.817960 4.143337 4.884879 4.680761 5.625084 16 O 3.321147 4.262296 4.419059 3.786714 4.469081 17 H 2.080108 3.093600 3.470000 3.096896 4.002447 18 O 4.861054 5.086731 4.234462 2.833262 2.549057 19 H 5.990966 6.900053 6.706024 5.562340 5.809173 20 H 6.191436 6.787334 6.239305 4.926474 4.853062 21 H 6.024698 6.766994 6.349943 5.075166 5.132470 11 12 13 14 15 11 H 0.000000 12 H 2.466957 0.000000 13 H 4.279135 2.499476 0.000000 14 N 5.127007 4.490804 2.654522 0.000000 15 O 5.937947 4.838825 2.541112 1.197813 0.000000 16 O 5.400733 5.163722 3.667571 1.198784 2.163403 17 H 4.525015 4.008053 2.548111 2.094340 2.489724 18 O 4.886642 6.139222 5.785498 4.101169 5.223808 19 H 7.656580 7.939114 6.439797 4.298454 4.759937 20 H 7.031306 7.858691 6.892610 4.943421 5.713077 21 H 7.214528 7.837740 6.623450 4.224747 5.005907 16 17 18 19 20 16 O 0.000000 17 H 3.030588 0.000000 18 O 3.649266 3.997596 0.000000 19 H 4.197551 4.138699 3.741867 0.000000 20 H 4.713201 4.502700 2.658591 1.794286 0.000000 21 H 3.657391 4.586802 2.707754 1.794022 1.784519 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383495 0.027979 0.580388 2 8 0 1.936040 0.045619 0.631416 3 6 0 1.337496 -0.917435 -0.042306 4 6 0 -0.163172 -0.780172 0.044896 5 6 0 -0.767779 0.505672 0.434467 6 6 0 -2.236815 0.585527 0.456425 7 6 0 -2.991983 -0.530083 0.271173 8 6 0 -2.349493 -1.738553 -0.058178 9 6 0 -0.948482 -1.867640 -0.163969 10 1 0 -0.491417 -2.815489 -0.422858 11 1 0 -2.962411 -2.612318 -0.259036 12 1 0 -4.071863 -0.486001 0.318692 13 1 0 -2.675318 1.563000 0.632754 14 7 0 -0.217273 1.716734 -0.357635 15 8 0 -0.513860 2.785752 0.094021 16 8 0 0.410462 1.462997 -1.346902 17 1 0 -0.423640 0.711473 1.468049 18 8 0 1.844111 -1.817491 -0.639657 19 1 0 3.702642 0.867092 1.188031 20 1 0 3.746959 -0.914874 0.982860 21 1 0 3.702330 0.143194 -0.453458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1553278 0.7574312 0.5125898 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.84307 -19.84188 -19.83637 -19.78489 -15.18500 Alpha occ. eigenvalues -- -10.84926 -10.81874 -10.81679 -10.80689 -10.80673 Alpha occ. eigenvalues -- -10.77080 -10.76908 -10.72496 -1.55914 -1.40879 Alpha occ. eigenvalues -- -1.37836 -1.31796 -1.21083 -1.11339 -1.09721 Alpha occ. eigenvalues -- -1.00114 -0.97690 -0.91658 -0.89908 -0.84805 Alpha occ. eigenvalues -- -0.82538 -0.82077 -0.79676 -0.78501 -0.76776 Alpha occ. eigenvalues -- -0.75468 -0.74353 -0.72639 -0.71663 -0.71004 Alpha occ. eigenvalues -- -0.66793 -0.65008 -0.63136 -0.62680 -0.61868 Alpha occ. eigenvalues -- -0.58584 -0.56577 -0.55823 -0.55612 -0.54145 Alpha occ. eigenvalues -- -0.53311 -0.52842 Alpha virt. eigenvalues -- -0.31761 -0.20527 -0.18544 -0.13292 -0.11082 Alpha virt. eigenvalues -- -0.10360 -0.09961 -0.08741 -0.08072 -0.07979 Alpha virt. eigenvalues -- -0.07573 -0.07370 -0.05909 -0.05280 -0.05045 Alpha virt. eigenvalues -- -0.04157 -0.03081 -0.02802 -0.01630 -0.00973 Alpha virt. eigenvalues -- -0.00826 -0.00341 0.00401 0.00934 0.01447 Alpha virt. eigenvalues -- 0.02126 0.02824 0.03324 0.03426 0.03829 Alpha virt. eigenvalues -- 0.04606 0.04893 0.05493 0.06130 0.06833 Alpha virt. eigenvalues -- 0.06941 0.07275 0.07655 0.07906 0.08416 Alpha virt. eigenvalues -- 0.08673 0.10282 0.10450 0.11140 0.11277 Alpha virt. eigenvalues -- 0.11673 0.12369 0.13211 0.13303 0.14338 Alpha virt. eigenvalues -- 0.14637 0.15235 0.15455 0.16774 0.16976 Alpha virt. eigenvalues -- 0.17613 0.18865 0.19175 0.19530 0.20384 Alpha virt. eigenvalues -- 0.20950 0.21756 0.22433 0.23763 0.24190 Alpha virt. eigenvalues -- 0.24586 0.25060 0.26454 0.27128 0.27807 Alpha virt. eigenvalues -- 0.29154 0.29807 0.30315 0.32038 0.32701 Alpha virt. eigenvalues -- 0.33576 0.34179 0.34457 0.36056 0.36457 Alpha virt. eigenvalues -- 0.37103 0.38082 0.38874 0.39563 0.41093 Alpha virt. eigenvalues -- 0.41631 0.42002 0.43981 0.45202 0.45700 Alpha virt. eigenvalues -- 0.46649 0.47794 0.48376 0.49766 0.50091 Alpha virt. eigenvalues -- 0.51081 0.51840 0.52285 0.52968 0.53720 Alpha virt. eigenvalues -- 0.54318 0.55868 0.56089 0.56517 0.58139 Alpha virt. eigenvalues -- 0.58821 0.59855 0.61047 0.61976 0.63249 Alpha virt. eigenvalues -- 0.64363 0.64946 0.66268 0.66758 0.66921 Alpha virt. eigenvalues -- 0.69156 0.70308 0.71849 0.72698 0.73238 Alpha virt. eigenvalues -- 0.75101 0.77010 0.78596 0.80161 0.80397 Alpha virt. eigenvalues -- 0.82209 0.84762 0.85550 0.89080 0.89756 Alpha virt. eigenvalues -- 0.91563 0.93002 0.94109 0.95265 0.96564 Alpha virt. eigenvalues -- 0.98585 0.99731 1.00795 1.01482 1.02208 Alpha virt. eigenvalues -- 1.02651 1.03477 1.05086 1.06032 1.06818 Alpha virt. eigenvalues -- 1.07248 1.08395 1.10809 1.11413 1.11805 Alpha virt. eigenvalues -- 1.12644 1.13535 1.15119 1.16025 1.16652 Alpha virt. eigenvalues -- 1.17597 1.18295 1.19936 1.22107 1.23118 Alpha virt. eigenvalues -- 1.24368 1.26019 1.28638 1.30578 1.31077 Alpha virt. eigenvalues -- 1.32366 1.35003 1.36444 1.37156 1.37597 Alpha virt. eigenvalues -- 1.39653 1.40200 1.42930 1.44823 1.46314 Alpha virt. eigenvalues -- 1.48748 1.50087 1.51770 1.53100 1.55278 Alpha virt. eigenvalues -- 1.56043 1.58147 1.59184 1.60658 1.62970 Alpha virt. eigenvalues -- 1.64091 1.66423 1.69220 1.72582 1.74323 Alpha virt. eigenvalues -- 1.78377 1.78702 1.80048 1.81538 1.82981 Alpha virt. eigenvalues -- 1.85612 1.87772 1.90589 1.93509 1.95971 Alpha virt. eigenvalues -- 1.98378 2.00883 2.05505 2.06277 2.08776 Alpha virt. eigenvalues -- 2.10864 2.12231 2.13214 2.14871 2.18529 Alpha virt. eigenvalues -- 2.21270 2.22550 2.25252 2.28942 2.29632 Alpha virt. eigenvalues -- 2.32961 2.39697 2.42085 2.43486 2.45629 Alpha virt. eigenvalues -- 2.47804 2.48825 2.49118 2.51752 2.54564 Alpha virt. eigenvalues -- 2.56749 2.58984 2.59550 2.60439 2.61262 Alpha virt. eigenvalues -- 2.63051 2.66549 2.68068 2.71242 2.72635 Alpha virt. eigenvalues -- 2.77597 2.79447 2.86483 2.88152 2.89808 Alpha virt. eigenvalues -- 2.91108 2.93270 2.95284 2.99109 3.00473 Alpha virt. eigenvalues -- 3.02318 3.03169 3.05969 3.07816 3.08699 Alpha virt. eigenvalues -- 3.12444 3.13156 3.14300 3.17840 3.19621 Alpha virt. eigenvalues -- 3.22903 3.25093 3.26083 3.27654 3.29458 Alpha virt. eigenvalues -- 3.31875 3.32670 3.32987 3.34253 3.37197 Alpha virt. eigenvalues -- 3.38710 3.40778 3.41922 3.43061 3.43848 Alpha virt. eigenvalues -- 3.45464 3.46968 3.47792 3.50667 3.52474 Alpha virt. eigenvalues -- 3.56110 3.57002 3.58060 3.63388 3.64170 Alpha virt. eigenvalues -- 3.65881 3.69239 3.71186 3.72031 3.74654 Alpha virt. eigenvalues -- 3.77456 3.79115 3.83118 3.86462 3.89650 Alpha virt. eigenvalues -- 3.91601 3.97023 4.08276 4.14893 4.15653 Alpha virt. eigenvalues -- 4.33225 4.34361 4.35595 4.47186 4.53563 Alpha virt. eigenvalues -- 4.61806 4.67947 4.72331 4.81800 4.87372 Alpha virt. eigenvalues -- 4.95941 4.97477 4.98512 5.02720 5.04878 Alpha virt. eigenvalues -- 5.10795 5.23833 5.28619 5.35017 5.45413 Alpha virt. eigenvalues -- 5.76973 5.90818 6.06657 6.27493 6.59931 Alpha virt. eigenvalues -- 6.63317 6.64717 6.66763 6.67367 6.73533 Alpha virt. eigenvalues -- 6.78850 6.79155 6.81064 6.85742 6.88065 Alpha virt. eigenvalues -- 6.90523 6.97436 7.01069 7.06420 7.10134 Alpha virt. eigenvalues -- 7.11044 7.11968 7.26897 7.33650 23.55243 Alpha virt. eigenvalues -- 23.77637 23.79483 23.90199 23.91179 23.95269 Alpha virt. eigenvalues -- 24.09602 24.15079 35.47102 49.88849 49.94121 Alpha virt. eigenvalues -- 49.97587 50.01427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067357 0.138305 -0.013479 -0.178337 -0.021995 -0.017497 2 O 0.138305 8.264813 0.111412 -0.153477 0.142417 0.056712 3 C -0.013479 0.111412 7.325334 -1.328499 -1.483649 0.349258 4 C -0.178337 -0.153477 -1.328499 13.381144 -2.821258 2.103598 5 C -0.021995 0.142417 -1.483649 -2.821258 16.762022 -4.792552 6 C -0.017497 0.056712 0.349258 2.103598 -4.792552 11.028185 7 C 0.008450 0.010471 -0.070958 -1.761805 0.965767 -1.823733 8 C -0.018655 -0.016487 -0.204644 0.900913 -0.989392 1.001164 9 C 0.051958 -0.088982 0.629480 -4.994489 -1.128583 -2.177166 10 H 0.000971 0.001061 0.011483 -0.056479 0.003177 -0.006188 11 H 0.000036 0.000042 0.004976 -0.006203 0.006381 -0.004321 12 H 0.000002 0.000004 0.001539 0.010877 -0.001292 -0.020449 13 H 0.000101 0.000117 0.000754 -0.007204 0.023926 0.350374 14 N -0.008136 -0.011818 0.085757 0.162009 -0.421222 0.043567 15 O 0.000674 0.003484 -0.011348 -0.020854 0.013079 -0.081892 16 O 0.006181 -0.001488 0.028610 0.170873 -0.169245 0.035302 17 H -0.000379 -0.003557 -0.011429 -0.071907 0.439248 -0.035120 18 O -0.010274 -0.079543 0.288695 -0.136483 -0.006483 -0.003295 19 H 0.397320 -0.043204 -0.004593 0.020049 0.006166 0.000510 20 H 0.433989 -0.037970 0.013090 -0.019197 0.012179 -0.000056 21 H 0.411641 -0.044784 0.011667 0.008925 -0.015008 -0.002553 7 8 9 10 11 12 1 C 0.008450 -0.018655 0.051958 0.000971 0.000036 0.000002 2 O 0.010471 -0.016487 -0.088982 0.001061 0.000042 0.000004 3 C -0.070958 -0.204644 0.629480 0.011483 0.004976 0.001539 4 C -1.761805 0.900913 -4.994489 -0.056479 -0.006203 0.010877 5 C 0.965767 -0.989392 -1.128583 0.003177 0.006381 -0.001292 6 C -1.823733 1.001164 -2.177166 -0.006188 -0.004321 -0.020449 7 C 7.153059 -0.100509 1.329314 0.008811 -0.006442 0.389839 8 C -0.100509 6.546037 -1.445559 -0.037020 0.356702 -0.018378 9 C 1.329314 -1.445559 13.545067 0.427029 0.000034 -0.004377 10 H 0.008811 -0.037020 0.427029 0.425615 -0.002476 -0.000073 11 H -0.006442 0.356702 0.000034 -0.002476 0.440501 -0.003105 12 H 0.389839 -0.018378 -0.004377 -0.000073 -0.003105 0.454189 13 H -0.003348 -0.002820 -0.002207 0.000023 -0.000102 -0.002740 14 N -0.072358 0.020042 0.093265 -0.000277 -0.000092 -0.000176 15 O 0.160013 -0.004940 -0.040545 0.000010 -0.000006 0.000063 16 O -0.028098 0.020174 -0.017523 0.000228 -0.000017 0.000078 17 H 0.001831 0.000762 0.013143 -0.000143 0.000012 -0.000143 18 O 0.004587 0.034168 0.124034 0.007488 0.000029 -0.000001 19 H -0.000121 0.000439 0.000801 -0.000003 0.000000 0.000000 20 H 0.000141 -0.002143 -0.015569 0.000023 0.000000 0.000000 21 H 0.000019 0.001044 0.008616 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.008136 0.000674 0.006181 -0.000379 -0.010274 2 O 0.000117 -0.011818 0.003484 -0.001488 -0.003557 -0.079543 3 C 0.000754 0.085757 -0.011348 0.028610 -0.011429 0.288695 4 C -0.007204 0.162009 -0.020854 0.170873 -0.071907 -0.136483 5 C 0.023926 -0.421222 0.013079 -0.169245 0.439248 -0.006483 6 C 0.350374 0.043567 -0.081892 0.035302 -0.035120 -0.003295 7 C -0.003348 -0.072358 0.160013 -0.028098 0.001831 0.004587 8 C -0.002820 0.020042 -0.004940 0.020174 0.000762 0.034168 9 C -0.002207 0.093265 -0.040545 -0.017523 0.013143 0.124034 10 H 0.000023 -0.000277 0.000010 0.000228 -0.000143 0.007488 11 H -0.000102 -0.000092 -0.000006 -0.000017 0.000012 0.000029 12 H -0.002740 -0.000176 0.000063 0.000078 -0.000143 -0.000001 13 H 0.413481 -0.009106 0.010453 -0.001571 -0.001251 0.000001 14 N -0.009106 6.116635 0.378624 0.360691 0.001161 -0.000330 15 O 0.010453 0.378624 7.737366 -0.044619 -0.021560 -0.000095 16 O -0.001571 0.360691 -0.044619 7.769182 0.000797 -0.005864 17 H -0.001251 0.001161 -0.021560 0.000797 0.371784 -0.000210 18 O 0.000001 -0.000330 -0.000095 -0.005864 -0.000210 8.137994 19 H 0.000000 -0.001115 -0.000050 0.000099 -0.000052 0.003166 20 H 0.000000 0.000424 -0.000009 -0.000224 -0.000011 -0.008089 21 H 0.000000 0.000534 -0.000076 -0.000423 0.000018 -0.004079 19 20 21 1 C 0.397320 0.433989 0.411641 2 O -0.043204 -0.037970 -0.044784 3 C -0.004593 0.013090 0.011667 4 C 0.020049 -0.019197 0.008925 5 C 0.006166 0.012179 -0.015008 6 C 0.000510 -0.000056 -0.002553 7 C -0.000121 0.000141 0.000019 8 C 0.000439 -0.002143 0.001044 9 C 0.000801 -0.015569 0.008616 10 H -0.000003 0.000023 -0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 N -0.001115 0.000424 0.000534 15 O -0.000050 -0.000009 -0.000076 16 O 0.000099 -0.000224 -0.000423 17 H -0.000052 -0.000011 0.000018 18 O 0.003166 -0.008089 -0.004079 19 H 0.470070 -0.018534 -0.017926 20 H -0.018534 0.471349 -0.024330 21 H -0.017926 -0.024330 0.464768 Mulliken charges: 1 1 C -0.248233 2 O -0.247530 3 C 0.266547 4 C 0.797803 5 C -0.523682 6 C -0.003845 7 C -0.164932 8 C -0.040899 9 C -0.307742 10 H 0.216743 11 H 0.214051 12 H 0.194141 13 H 0.231121 14 N 0.261921 15 O -0.077772 16 O -0.123144 17 H 0.317004 18 O -0.345417 19 H 0.186980 20 H 0.194935 21 H 0.201948 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335630 2 O -0.247530 3 C 0.266547 4 C 0.797803 5 C -0.206677 6 C 0.227275 7 C 0.029210 8 C 0.173152 9 C -0.090999 14 N 0.261921 15 O -0.077772 16 O -0.123144 18 O -0.345417 Electronic spatial extent (au): = 2168.5323 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2314 Y= -3.2177 Z= 3.0954 Tot= 7.6658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8157 YY= -65.4129 ZZ= -71.6451 XY= 9.7760 XZ= 2.8122 YZ= 1.7101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.4756 YY= -9.1217 ZZ= -15.3539 XY= 9.7760 XZ= 2.8122 YZ= 1.7101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8840 YYY= -26.2288 ZZZ= 1.6019 XYY= -27.4419 XXY= -6.2690 XXZ= 15.9277 XZZ= 5.8359 YZZ= 5.8135 YYZ= 1.4789 XYZ= -6.8225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1088.9637 YYYY= -888.0555 ZZZZ= -199.9881 XXXY= 67.5859 XXXZ= 25.1175 YYYX= 61.0312 YYYZ= 7.5216 ZZZX= 3.3686 ZZZY= 4.1405 XXYY= -354.9274 XXZZ= -294.3658 YYZZ= -189.2670 XXYZ= 3.8943 YYXZ= 18.9242 ZZXY= -4.4265 N-N= 8.109243708404D+02 E-N=-3.160847122574D+03 KE= 6.626252525333D+02 B after Tr= -0.223919 -0.219506 0.130103 Rot= 0.999660 0.003900 -0.017126 -0.019288 Ang= 2.99 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 N,5,B13,6,A12,7,D11,0 O,14,B14,5,A13,6,D12,0 O,14,B15,5,A14,6,D13,0 H,5,B16,6,A15,7,D14,0 O,3,B17,4,A16,5,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.44846145 B2=1.31895007 B3=1.50945364 B4=1.47333319 B5=1.4713687 B6=1.35984682 B7=1.40771537 B8=1.35754347 B9=1.08367399 B10=1.08603756 B11=1.08182314 B12=1.08573997 B13=1.5482746 B14=1.19781344 B15=1.19878401 B16=1.10863727 B17=1.19314213 B18=1.08406451 B19=1.0876859 B20=1.08801108 A1=115.25199464 A2=110.8090601 A3=120.17329591 A4=117.45347803 A5=120.52371081 A6=118.86134817 A7=120.15960497 A8=119.5657341 A9=118.22413192 A10=120.99220805 A11=122.44072132 A12=108.67382277 A13=114.65455997 A14=116.2834451 A15=106.6148224 A16=121.30911172 A17=105.36813929 A18=109.35689413 A19=108.96711806 D1=-178.31987336 D2=18.87872228 D3=177.98892827 D4=7.26159455 D5=-5.52203485 D6=-5.73721693 D7=-178.28037942 D8=178.13207605 D9=177.93703961 D10=174.95468914 D11=138.04152849 D12=59.66567303 D13=-118.4639736 D14=-111.79341885 D15=-162.33780275 D16=-179.32015227 D17=-59.45370233 D18=61.07284063 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\6-311+G(2d,p)\C8H8N1O4(1+)\ZDANOVSKA IA\16-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1 1. o-nitromethyl benzoate arenium cation\\1,1\C,0.1228135226,-0.181515 8868,0.2046563109\O,0.2150535036,-0.0239483411,1.6415643932\C,1.436616 9815,0.1349243838,2.1129150119\C,1.4201341276,0.2480372264,3.618034306 3\C,0.2540976885,-0.2263313315,4.383569523\C,0.3202419884,-0.128897098 1,5.8502178628\C,1.355487007,0.5139515911,6.4537049808\C,2.4204086502, 0.981111255,5.6603788789\C,2.4523082692,0.8575479673,4.2552449989\H,3. 292423261,1.2277372759,3.6794707441\H,3.2694273538,1.4440619035,6.1546 677837\H,1.3948167598,0.6188535615,7.529711515\H,-0.4905258063,-0.5826 413996,6.4120033848\N,-0.2002361677,-1.6563451098,4.0017376346\O,-1.27 21985012,-1.9719293268,4.4330848136\O,0.5724835611,-2.3032239541,3.352 4802942\H,-0.604212891,0.3977563478,4.0627983822\O,2.4552357298,0.2122 380847,1.4964520592\H,-0.9355249973,-0.2860552918,-0.0055506\H,0.53949 10247,0.6975206303,-0.2818981753\H,0.6752650337,-1.0714152824,-0.08969 8061\\Version=EM64L-G09RevD.01\State=1-A\HF=-664.8219887\RMSD=4.623e-0 9\RMSF=8.396e-06\Dipole=0.4019642,1.9602058,2.2565514\Quadrupole=-5.94 22652,-9.958028,15.9002931,3.2085766,8.9475993,5.3413036\PG=C01 [X(C8H 8N1O4)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 10 hours 21 minutes 6.4 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:45:23 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" ----------------------------------------- 11. o-nitromethyl benzoate arenium cation ----------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0122894698,-0.2393489435,0.2286867501 O,0,0.0799505112,-0.0817813977,1.6655948324 C,0,1.3015139891,0.0770913271,2.1369454511 C,0,1.2850311352,0.1902041697,3.6420647455 C,0,0.1189946961,-0.2841643882,4.4075999622 C,0,0.1851389961,-0.1867301548,5.874248302 C,0,1.2203840146,0.4561185344,6.47773542 C,0,2.2853056579,0.9232781983,5.6844093181 C,0,2.3172052768,0.7997149106,4.2792754382 H,0,3.1573202687,1.1699042192,3.7035011834 H,0,3.1343243614,1.3862288468,6.178698223 H,0,1.2597137674,0.5610205048,7.5537419542 H,0,-0.6256287987,-0.6404744562,6.436033824 N,0,-0.3353391601,-1.7141781665,4.0257680738 O,0,-1.4073014936,-2.0297623835,4.4571152528 O,0,0.4373805687,-2.3610570108,3.3765107334 H,0,-0.7393158833,0.3399232911,4.0868288215 O,0,2.3201327374,0.1544050281,1.5204824984 H,0,-1.0706279897,-0.3438883485,0.0184798392 H,0,0.4043880323,0.6396875736,-0.2578677361 H,0,0.5401620413,-1.1292483391,-0.0656676218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4485 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0841 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.088 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.319 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5095 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.1931 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4733 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3575 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4714 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.5483 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3598 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0857 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4077 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4109 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.086 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1978 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1988 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 105.3681 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.3569 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.9671 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 111.4192 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 111.3694 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 110.2108 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.252 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.8091 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 127.8688 calculate D2E/DX2 analytically ! ! A10 A(4,3,18) 121.3091 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.1733 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 119.563 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.1596 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 117.4535 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 113.6705 calculate D2E/DX2 analytically ! ! A16 A(4,5,17) 106.3283 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 108.6738 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 106.6148 calculate D2E/DX2 analytically ! ! A19 A(14,5,17) 102.7908 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 120.5237 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 117.0339 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 122.4407 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 118.8613 calculate D2E/DX2 analytically ! ! A24 A(6,7,12) 120.9922 calculate D2E/DX2 analytically ! ! A25 A(8,7,12) 120.0559 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 123.3181 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 118.4481 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 118.2241 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 119.3137 calculate D2E/DX2 analytically ! ! A30 A(4,9,10) 119.5657 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 121.1145 calculate D2E/DX2 analytically ! ! A32 A(5,14,15) 114.6546 calculate D2E/DX2 analytically ! ! A33 A(5,14,16) 116.2834 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 129.03 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -179.3202 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,3) -59.4537 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 61.0728 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -178.3199 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,18) 2.9968 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 18.8787 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) -157.4174 calculate D2E/DX2 analytically ! ! D8 D(18,3,4,5) -162.3378 calculate D2E/DX2 analytically ! ! D9 D(18,3,4,9) 21.3661 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 177.9889 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) 49.5487 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,17) -62.804 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -5.7372 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,14) -134.1775 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,17) 113.4698 calculate D2E/DX2 analytically ! ! D16 D(3,4,9,8) 178.9011 calculate D2E/DX2 analytically ! ! D17 D(3,4,9,10) -1.9838 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) 2.6045 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,10) -178.2804 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 7.2616 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,13) -173.1901 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 138.0415 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,13) -42.4102 calculate D2E/DX2 analytically ! ! D24 D(17,5,6,7) -111.7934 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,13) 67.7549 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,15) -167.5296 calculate D2E/DX2 analytically ! ! D27 D(4,5,14,16) 14.3407 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,15) 59.6657 calculate D2E/DX2 analytically ! ! D29 D(6,5,14,16) -118.464 calculate D2E/DX2 analytically ! ! D30 D(17,5,14,15) -53.0547 calculate D2E/DX2 analytically ! ! D31 D(17,5,14,16) 128.8156 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -5.522 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,12) 177.937 calculate D2E/DX2 analytically ! ! D34 D(13,6,7,8) 174.9547 calculate D2E/DX2 analytically ! ! D35 D(13,6,7,12) -1.5862 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 2.21 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,11) -176.6359 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,9) 178.7841 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,11) -0.0617 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,4) -0.7162 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) -179.8172 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,4) 178.1321 calculate D2E/DX2 analytically ! ! D43 D(11,8,9,10) -0.969 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012289 -0.239349 0.228687 2 8 0 0.079951 -0.081781 1.665595 3 6 0 1.301514 0.077091 2.136945 4 6 0 1.285031 0.190204 3.642065 5 6 0 0.118995 -0.284164 4.407600 6 6 0 0.185139 -0.186730 5.874248 7 6 0 1.220384 0.456119 6.477735 8 6 0 2.285306 0.923278 5.684409 9 6 0 2.317205 0.799715 4.279275 10 1 0 3.157320 1.169904 3.703501 11 1 0 3.134324 1.386229 6.178698 12 1 0 1.259714 0.561021 7.553742 13 1 0 -0.625629 -0.640474 6.436034 14 7 0 -0.335339 -1.714178 4.025768 15 8 0 -1.407301 -2.029762 4.457115 16 8 0 0.437381 -2.361057 3.376511 17 1 0 -0.739316 0.339923 4.086829 18 8 0 2.320133 0.154405 1.520482 19 1 0 -1.070628 -0.343888 0.018480 20 1 0 0.404388 0.639688 -0.257868 21 1 0 0.540162 -1.129248 -0.065668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448461 0.000000 3 C 2.338304 1.318950 0.000000 4 C 3.676779 2.330800 1.509454 0.000000 5 C 4.181215 2.749741 2.585484 1.473333 0.000000 6 C 5.649258 4.211276 3.909390 2.516840 1.471369 7 C 6.407321 4.974598 4.358062 2.848845 2.458971 8 C 6.032873 4.693038 3.777351 2.389376 2.789456 9 C 4.786801 3.551573 2.478587 1.357543 2.454260 10 H 4.909863 3.897433 2.663147 2.114014 3.441147 11 H 6.924328 5.643789 4.626964 3.359296 3.875463 12 H 7.477634 6.039479 5.438531 3.929296 3.451635 13 H 6.250460 4.854592 4.765600 3.485242 2.189969 14 N 4.086234 2.899587 3.074994 2.529723 1.548275 15 O 4.799088 3.714719 4.142427 3.583464 2.319298 16 O 3.822649 2.872296 2.868417 2.701474 2.340512 17 H 3.968549 2.590638 2.834804 2.078031 1.108637 18 O 2.695176 2.257268 1.193142 2.360896 3.656884 19 H 1.084065 2.026208 3.208142 4.354854 4.547873 20 H 1.087686 2.079780 2.618488 4.023312 4.764613 21 H 1.088011 2.075151 2.624198 4.005379 4.571835 6 7 8 9 10 6 C 0.000000 7 C 1.359847 0.000000 8 C 2.383035 1.407715 0.000000 9 C 2.839493 2.480786 1.410917 0.000000 10 H 3.922558 3.457975 2.178355 1.083674 0.000000 11 H 3.356275 2.148883 1.086038 2.149300 2.484739 12 H 2.129446 1.081823 2.162747 3.449260 4.335436 13 H 1.085740 2.147561 3.388776 3.922502 5.005488 14 N 2.453747 3.625273 4.071246 3.663320 4.540975 15 O 2.817960 4.143337 4.884879 4.680761 5.625084 16 O 3.321147 4.262296 4.419059 3.786714 4.469081 17 H 2.080108 3.093600 3.470000 3.096896 4.002447 18 O 4.861054 5.086731 4.234462 2.833262 2.549057 19 H 5.990966 6.900053 6.706024 5.562340 5.809173 20 H 6.191436 6.787334 6.239305 4.926474 4.853062 21 H 6.024698 6.766994 6.349943 5.075166 5.132470 11 12 13 14 15 11 H 0.000000 12 H 2.466957 0.000000 13 H 4.279135 2.499476 0.000000 14 N 5.127007 4.490804 2.654522 0.000000 15 O 5.937947 4.838825 2.541112 1.197813 0.000000 16 O 5.400733 5.163722 3.667571 1.198784 2.163403 17 H 4.525015 4.008053 2.548111 2.094340 2.489724 18 O 4.886642 6.139222 5.785498 4.101169 5.223808 19 H 7.656580 7.939114 6.439797 4.298454 4.759937 20 H 7.031306 7.858691 6.892610 4.943421 5.713077 21 H 7.214528 7.837740 6.623450 4.224747 5.005907 16 17 18 19 20 16 O 0.000000 17 H 3.030588 0.000000 18 O 3.649266 3.997596 0.000000 19 H 4.197551 4.138699 3.741867 0.000000 20 H 4.713201 4.502700 2.658591 1.794286 0.000000 21 H 3.657391 4.586802 2.707754 1.794022 1.784519 21 21 H 0.000000 Stoichiometry C8H8NO4(1+) Framework group C1[X(C8H8NO4)] Deg. of freedom 57 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 3.383495 0.027979 0.580388 2 8 0 1.936040 0.045619 0.631416 3 6 0 1.337496 -0.917435 -0.042306 4 6 0 -0.163172 -0.780172 0.044896 5 6 0 -0.767779 0.505672 0.434467 6 6 0 -2.236815 0.585527 0.456425 7 6 0 -2.991983 -0.530083 0.271173 8 6 0 -2.349493 -1.738553 -0.058178 9 6 0 -0.948482 -1.867640 -0.163969 10 1 0 -0.491417 -2.815489 -0.422858 11 1 0 -2.962411 -2.612318 -0.259036 12 1 0 -4.071863 -0.486001 0.318692 13 1 0 -2.675318 1.563000 0.632754 14 7 0 -0.217273 1.716734 -0.357635 15 8 0 -0.513860 2.785752 0.094021 16 8 0 0.410462 1.462997 -1.346902 17 1 0 -0.423640 0.711473 1.468049 18 8 0 1.844111 -1.817491 -0.639657 19 1 0 3.702642 0.867092 1.188031 20 1 0 3.746959 -0.914874 0.982860 21 1 0 3.702330 0.143194 -0.453458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1553278 0.7574312 0.5125898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 425 symmetry adapted cartesian basis functions of A symmetry. There are 399 symmetry adapted basis functions of A symmetry. 399 basis functions, 610 primitive gaussians, 425 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9243708404 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 399 RedAO= T EigKep= 1.20D-06 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Initial guess from the checkpoint file: "/scratch/webmo-13362/124356/Gau-1375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -664.821988678 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 399 NBasis= 399 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 399 NOA= 47 NOB= 47 NVA= 352 NVB= 352 **** Warning!!: The largest alpha MO coefficient is 0.21750697D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.51D-14 1.52D-09 XBig12= 9.36D+01 3.75D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.51D-14 1.52D-09 XBig12= 1.73D+01 7.44D-01. 63 vectors produced by pass 2 Test12= 2.51D-14 1.52D-09 XBig12= 5.31D-01 1.30D-01. 63 vectors produced by pass 3 Test12= 2.51D-14 1.52D-09 XBig12= 6.26D-03 7.51D-03. 63 vectors produced by pass 4 Test12= 2.51D-14 1.52D-09 XBig12= 5.39D-05 7.10D-04. 63 vectors produced by pass 5 Test12= 2.51D-14 1.52D-09 XBig12= 3.63D-07 5.00D-05. 58 vectors produced by pass 6 Test12= 2.51D-14 1.52D-09 XBig12= 1.54D-09 4.32D-06. 24 vectors produced by pass 7 Test12= 2.51D-14 1.52D-09 XBig12= 7.08D-12 2.42D-07. 14 vectors produced by pass 8 Test12= 2.51D-14 1.52D-09 XBig12= 2.15D-13 4.80D-08. 14 vectors produced by pass 9 Test12= 2.51D-14 1.52D-09 XBig12= 4.31D-14 2.13D-08. 11 vectors produced by pass 10 Test12= 2.51D-14 1.52D-09 XBig12= 4.84D-15 7.26D-09. 8 vectors produced by pass 11 Test12= 2.51D-14 1.52D-09 XBig12= 1.21D-15 5.31D-09. 8 vectors produced by pass 12 Test12= 2.51D-14 1.52D-09 XBig12= 2.14D-15 4.97D-09. 8 vectors produced by pass 13 Test12= 2.51D-14 1.52D-09 XBig12= 4.78D-15 6.76D-09. 8 vectors produced by pass 14 Test12= 2.51D-14 1.52D-09 XBig12= 3.31D-15 7.86D-09. 8 vectors produced by pass 15 Test12= 2.51D-14 1.52D-09 XBig12= 3.48D-15 6.11D-09. 8 vectors produced by pass 16 Test12= 2.51D-14 1.52D-09 XBig12= 1.61D-15 4.89D-09. 8 vectors produced by pass 17 Test12= 2.51D-14 1.52D-09 XBig12= 2.54D-15 4.92D-09. 8 vectors produced by pass 18 Test12= 2.51D-14 1.52D-09 XBig12= 3.57D-15 5.54D-09. 8 vectors produced by pass 19 Test12= 2.51D-14 1.52D-09 XBig12= 1.48D-15 3.34D-09. 8 vectors produced by pass 20 Test12= 2.51D-14 1.52D-09 XBig12= 2.31D-15 4.49D-09. 8 vectors produced by pass 21 Test12= 2.51D-14 1.52D-09 XBig12= 1.18D-15 3.52D-09. 7 vectors produced by pass 22 Test12= 2.51D-14 1.52D-09 XBig12= 1.62D-15 3.28D-09. 4 vectors produced by pass 23 Test12= 2.51D-14 1.52D-09 XBig12= 8.83D-16 2.91D-09. 4 vectors produced by pass 24 Test12= 2.51D-14 1.52D-09 XBig12= 9.40D-16 2.75D-09. 4 vectors produced by pass 25 Test12= 2.51D-14 1.52D-09 XBig12= 1.69D-15 4.40D-09. 4 vectors produced by pass 26 Test12= 2.51D-14 1.52D-09 XBig12= 8.97D-16 2.54D-09. 4 vectors produced by pass 27 Test12= 2.51D-14 1.52D-09 XBig12= 2.00D-15 4.38D-09. 4 vectors produced by pass 28 Test12= 2.51D-14 1.52D-09 XBig12= 1.00D-15 3.83D-09. 4 vectors produced by pass 29 Test12= 2.51D-14 1.52D-09 XBig12= 1.33D-15 2.79D-09. 1 vectors produced by pass 30 Test12= 2.51D-14 1.52D-09 XBig12= 6.96D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 623 with 66 vectors. Isotropic polarizability for W= 0.000000 111.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.84307 -19.84188 -19.83637 -19.78489 -15.18500 Alpha occ. eigenvalues -- -10.84926 -10.81874 -10.81679 -10.80689 -10.80673 Alpha occ. eigenvalues -- -10.77080 -10.76908 -10.72496 -1.55914 -1.40879 Alpha occ. eigenvalues -- -1.37836 -1.31796 -1.21083 -1.11339 -1.09721 Alpha occ. eigenvalues -- -1.00114 -0.97690 -0.91658 -0.89908 -0.84805 Alpha occ. eigenvalues -- -0.82538 -0.82077 -0.79676 -0.78501 -0.76776 Alpha occ. eigenvalues -- -0.75468 -0.74353 -0.72639 -0.71663 -0.71004 Alpha occ. eigenvalues -- -0.66793 -0.65008 -0.63136 -0.62680 -0.61868 Alpha occ. eigenvalues -- -0.58584 -0.56577 -0.55823 -0.55612 -0.54145 Alpha occ. eigenvalues -- -0.53311 -0.52842 Alpha virt. eigenvalues -- -0.31761 -0.20527 -0.18544 -0.13292 -0.11082 Alpha virt. eigenvalues -- -0.10360 -0.09961 -0.08741 -0.08072 -0.07979 Alpha virt. eigenvalues -- -0.07573 -0.07370 -0.05909 -0.05280 -0.05045 Alpha virt. eigenvalues -- -0.04157 -0.03081 -0.02802 -0.01630 -0.00973 Alpha virt. eigenvalues -- -0.00826 -0.00341 0.00401 0.00934 0.01447 Alpha virt. eigenvalues -- 0.02126 0.02824 0.03324 0.03426 0.03829 Alpha virt. eigenvalues -- 0.04606 0.04893 0.05493 0.06130 0.06833 Alpha virt. eigenvalues -- 0.06941 0.07275 0.07655 0.07906 0.08416 Alpha virt. eigenvalues -- 0.08673 0.10282 0.10450 0.11140 0.11277 Alpha virt. eigenvalues -- 0.11673 0.12369 0.13211 0.13303 0.14338 Alpha virt. eigenvalues -- 0.14637 0.15235 0.15455 0.16774 0.16976 Alpha virt. eigenvalues -- 0.17613 0.18865 0.19175 0.19530 0.20384 Alpha virt. eigenvalues -- 0.20950 0.21756 0.22433 0.23763 0.24190 Alpha virt. eigenvalues -- 0.24586 0.25060 0.26454 0.27128 0.27807 Alpha virt. eigenvalues -- 0.29154 0.29807 0.30315 0.32038 0.32701 Alpha virt. eigenvalues -- 0.33576 0.34179 0.34457 0.36056 0.36457 Alpha virt. eigenvalues -- 0.37103 0.38082 0.38874 0.39563 0.41093 Alpha virt. eigenvalues -- 0.41631 0.42002 0.43981 0.45202 0.45700 Alpha virt. eigenvalues -- 0.46649 0.47794 0.48376 0.49766 0.50091 Alpha virt. eigenvalues -- 0.51081 0.51840 0.52285 0.52968 0.53720 Alpha virt. eigenvalues -- 0.54318 0.55868 0.56089 0.56517 0.58139 Alpha virt. eigenvalues -- 0.58821 0.59855 0.61047 0.61976 0.63249 Alpha virt. eigenvalues -- 0.64363 0.64946 0.66268 0.66758 0.66921 Alpha virt. eigenvalues -- 0.69156 0.70308 0.71849 0.72698 0.73238 Alpha virt. eigenvalues -- 0.75101 0.77010 0.78596 0.80161 0.80397 Alpha virt. eigenvalues -- 0.82209 0.84762 0.85550 0.89080 0.89756 Alpha virt. eigenvalues -- 0.91563 0.93002 0.94109 0.95265 0.96564 Alpha virt. eigenvalues -- 0.98585 0.99731 1.00795 1.01482 1.02208 Alpha virt. eigenvalues -- 1.02651 1.03477 1.05086 1.06032 1.06818 Alpha virt. eigenvalues -- 1.07248 1.08395 1.10809 1.11413 1.11805 Alpha virt. eigenvalues -- 1.12644 1.13535 1.15119 1.16025 1.16652 Alpha virt. eigenvalues -- 1.17597 1.18295 1.19936 1.22107 1.23118 Alpha virt. eigenvalues -- 1.24368 1.26019 1.28638 1.30578 1.31077 Alpha virt. eigenvalues -- 1.32366 1.35003 1.36444 1.37156 1.37597 Alpha virt. eigenvalues -- 1.39653 1.40200 1.42930 1.44823 1.46314 Alpha virt. eigenvalues -- 1.48748 1.50087 1.51770 1.53100 1.55278 Alpha virt. eigenvalues -- 1.56043 1.58147 1.59184 1.60658 1.62970 Alpha virt. eigenvalues -- 1.64091 1.66423 1.69220 1.72582 1.74323 Alpha virt. eigenvalues -- 1.78377 1.78702 1.80048 1.81538 1.82981 Alpha virt. eigenvalues -- 1.85612 1.87772 1.90589 1.93509 1.95971 Alpha virt. eigenvalues -- 1.98378 2.00883 2.05505 2.06277 2.08776 Alpha virt. eigenvalues -- 2.10864 2.12231 2.13214 2.14871 2.18529 Alpha virt. eigenvalues -- 2.21270 2.22550 2.25252 2.28942 2.29632 Alpha virt. eigenvalues -- 2.32961 2.39697 2.42085 2.43486 2.45629 Alpha virt. eigenvalues -- 2.47804 2.48825 2.49118 2.51752 2.54564 Alpha virt. eigenvalues -- 2.56749 2.58984 2.59550 2.60439 2.61262 Alpha virt. eigenvalues -- 2.63051 2.66549 2.68068 2.71242 2.72635 Alpha virt. eigenvalues -- 2.77597 2.79447 2.86483 2.88152 2.89808 Alpha virt. eigenvalues -- 2.91108 2.93270 2.95284 2.99109 3.00473 Alpha virt. eigenvalues -- 3.02318 3.03169 3.05969 3.07816 3.08699 Alpha virt. eigenvalues -- 3.12444 3.13156 3.14300 3.17840 3.19621 Alpha virt. eigenvalues -- 3.22903 3.25093 3.26083 3.27654 3.29458 Alpha virt. eigenvalues -- 3.31875 3.32670 3.32987 3.34253 3.37197 Alpha virt. eigenvalues -- 3.38710 3.40778 3.41922 3.43061 3.43848 Alpha virt. eigenvalues -- 3.45464 3.46968 3.47792 3.50667 3.52474 Alpha virt. eigenvalues -- 3.56110 3.57002 3.58060 3.63388 3.64170 Alpha virt. eigenvalues -- 3.65881 3.69238 3.71186 3.72031 3.74654 Alpha virt. eigenvalues -- 3.77456 3.79115 3.83118 3.86462 3.89650 Alpha virt. eigenvalues -- 3.91601 3.97023 4.08276 4.14893 4.15653 Alpha virt. eigenvalues -- 4.33225 4.34361 4.35595 4.47186 4.53563 Alpha virt. eigenvalues -- 4.61806 4.67947 4.72331 4.81800 4.87372 Alpha virt. eigenvalues -- 4.95941 4.97477 4.98512 5.02720 5.04878 Alpha virt. eigenvalues -- 5.10795 5.23833 5.28619 5.35017 5.45413 Alpha virt. eigenvalues -- 5.76973 5.90818 6.06657 6.27493 6.59931 Alpha virt. eigenvalues -- 6.63317 6.64717 6.66763 6.67367 6.73533 Alpha virt. eigenvalues -- 6.78850 6.79155 6.81064 6.85742 6.88065 Alpha virt. eigenvalues -- 6.90523 6.97436 7.01069 7.06420 7.10134 Alpha virt. eigenvalues -- 7.11044 7.11968 7.26897 7.33650 23.55243 Alpha virt. eigenvalues -- 23.77637 23.79483 23.90199 23.91179 23.95269 Alpha virt. eigenvalues -- 24.09602 24.15079 35.47102 49.88849 49.94121 Alpha virt. eigenvalues -- 49.97587 50.01427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067357 0.138305 -0.013479 -0.178337 -0.021995 -0.017497 2 O 0.138305 8.264813 0.111412 -0.153477 0.142417 0.056712 3 C -0.013479 0.111412 7.325334 -1.328500 -1.483649 0.349258 4 C -0.178337 -0.153477 -1.328500 13.381144 -2.821259 2.103599 5 C -0.021995 0.142417 -1.483649 -2.821259 16.762024 -4.792553 6 C -0.017497 0.056712 0.349258 2.103599 -4.792553 11.028186 7 C 0.008450 0.010471 -0.070958 -1.761805 0.965768 -1.823733 8 C -0.018655 -0.016487 -0.204644 0.900913 -0.989392 1.001164 9 C 0.051958 -0.088982 0.629480 -4.994490 -1.128583 -2.177166 10 H 0.000971 0.001061 0.011483 -0.056479 0.003177 -0.006188 11 H 0.000036 0.000042 0.004976 -0.006203 0.006381 -0.004321 12 H 0.000002 0.000004 0.001539 0.010877 -0.001292 -0.020449 13 H 0.000101 0.000117 0.000754 -0.007204 0.023926 0.350374 14 N -0.008136 -0.011818 0.085757 0.162009 -0.421222 0.043567 15 O 0.000674 0.003484 -0.011348 -0.020854 0.013079 -0.081892 16 O 0.006181 -0.001488 0.028610 0.170873 -0.169245 0.035302 17 H -0.000379 -0.003557 -0.011429 -0.071907 0.439248 -0.035120 18 O -0.010274 -0.079543 0.288695 -0.136483 -0.006483 -0.003295 19 H 0.397319 -0.043204 -0.004593 0.020049 0.006166 0.000510 20 H 0.433989 -0.037970 0.013090 -0.019197 0.012179 -0.000056 21 H 0.411641 -0.044784 0.011667 0.008925 -0.015008 -0.002553 7 8 9 10 11 12 1 C 0.008450 -0.018655 0.051958 0.000971 0.000036 0.000002 2 O 0.010471 -0.016487 -0.088982 0.001061 0.000042 0.000004 3 C -0.070958 -0.204644 0.629480 0.011483 0.004976 0.001539 4 C -1.761805 0.900913 -4.994490 -0.056479 -0.006203 0.010877 5 C 0.965768 -0.989392 -1.128583 0.003177 0.006381 -0.001292 6 C -1.823733 1.001164 -2.177166 -0.006188 -0.004321 -0.020449 7 C 7.153059 -0.100509 1.329314 0.008811 -0.006442 0.389839 8 C -0.100509 6.546037 -1.445559 -0.037020 0.356702 -0.018378 9 C 1.329314 -1.445559 13.545067 0.427029 0.000034 -0.004377 10 H 0.008811 -0.037020 0.427029 0.425615 -0.002476 -0.000073 11 H -0.006442 0.356702 0.000034 -0.002476 0.440501 -0.003105 12 H 0.389839 -0.018378 -0.004377 -0.000073 -0.003105 0.454189 13 H -0.003348 -0.002820 -0.002207 0.000023 -0.000102 -0.002740 14 N -0.072358 0.020042 0.093265 -0.000277 -0.000092 -0.000176 15 O 0.160013 -0.004940 -0.040545 0.000010 -0.000006 0.000063 16 O -0.028098 0.020174 -0.017523 0.000228 -0.000017 0.000078 17 H 0.001831 0.000762 0.013143 -0.000143 0.000012 -0.000143 18 O 0.004587 0.034168 0.124034 0.007488 0.000029 -0.000001 19 H -0.000121 0.000439 0.000801 -0.000003 0.000000 0.000000 20 H 0.000141 -0.002143 -0.015569 0.000023 0.000000 0.000000 21 H 0.000019 0.001044 0.008616 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.008136 0.000674 0.006181 -0.000379 -0.010274 2 O 0.000117 -0.011818 0.003484 -0.001488 -0.003557 -0.079543 3 C 0.000754 0.085757 -0.011348 0.028610 -0.011429 0.288695 4 C -0.007204 0.162009 -0.020854 0.170873 -0.071907 -0.136483 5 C 0.023926 -0.421222 0.013079 -0.169245 0.439248 -0.006483 6 C 0.350374 0.043567 -0.081892 0.035302 -0.035120 -0.003295 7 C -0.003348 -0.072358 0.160013 -0.028098 0.001831 0.004587 8 C -0.002820 0.020042 -0.004940 0.020174 0.000762 0.034168 9 C -0.002207 0.093265 -0.040545 -0.017523 0.013143 0.124034 10 H 0.000023 -0.000277 0.000010 0.000228 -0.000143 0.007488 11 H -0.000102 -0.000092 -0.000006 -0.000017 0.000012 0.000029 12 H -0.002740 -0.000176 0.000063 0.000078 -0.000143 -0.000001 13 H 0.413480 -0.009106 0.010453 -0.001571 -0.001251 0.000001 14 N -0.009106 6.116635 0.378624 0.360691 0.001161 -0.000330 15 O 0.010453 0.378624 7.737366 -0.044619 -0.021560 -0.000095 16 O -0.001571 0.360691 -0.044619 7.769182 0.000797 -0.005864 17 H -0.001251 0.001161 -0.021560 0.000797 0.371784 -0.000210 18 O 0.000001 -0.000330 -0.000095 -0.005864 -0.000210 8.137994 19 H 0.000000 -0.001115 -0.000050 0.000099 -0.000052 0.003166 20 H 0.000000 0.000424 -0.000009 -0.000224 -0.000011 -0.008089 21 H 0.000000 0.000534 -0.000076 -0.000423 0.000018 -0.004079 19 20 21 1 C 0.397319 0.433989 0.411641 2 O -0.043204 -0.037970 -0.044784 3 C -0.004593 0.013090 0.011667 4 C 0.020049 -0.019197 0.008925 5 C 0.006166 0.012179 -0.015008 6 C 0.000510 -0.000056 -0.002553 7 C -0.000121 0.000141 0.000019 8 C 0.000439 -0.002143 0.001044 9 C 0.000801 -0.015569 0.008616 10 H -0.000003 0.000023 -0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 N -0.001115 0.000424 0.000534 15 O -0.000050 -0.000009 -0.000076 16 O 0.000099 -0.000224 -0.000423 17 H -0.000052 -0.000011 0.000018 18 O 0.003166 -0.008089 -0.004079 19 H 0.470070 -0.018534 -0.017926 20 H -0.018534 0.471349 -0.024330 21 H -0.017926 -0.024330 0.464767 Mulliken charges: 1 1 C -0.248233 2 O -0.247530 3 C 0.266547 4 C 0.797803 5 C -0.523682 6 C -0.003845 7 C -0.164932 8 C -0.040899 9 C -0.307742 10 H 0.216743 11 H 0.214051 12 H 0.194141 13 H 0.231121 14 N 0.261921 15 O -0.077772 16 O -0.123143 17 H 0.317004 18 O -0.345417 19 H 0.186980 20 H 0.194935 21 H 0.201948 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335630 2 O -0.247530 3 C 0.266547 4 C 0.797803 5 C -0.206677 6 C 0.227275 7 C 0.029210 8 C 0.173152 9 C -0.090999 14 N 0.261921 15 O -0.077772 16 O -0.123143 18 O -0.345417 APT charges: 1 1 C 0.459981 2 O -0.877951 3 C 1.133931 4 C 0.192769 5 C -0.284568 6 C 0.159374 7 C -0.318191 8 C 0.637259 9 C -0.415166 10 H 0.141640 11 H 0.121093 12 H 0.127042 13 H 0.131641 14 N 1.394451 15 O -0.648959 16 O -0.615616 17 H 0.217071 18 O -0.651207 19 H 0.046230 20 H 0.026696 21 H 0.022481 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.555388 2 O -0.877951 3 C 1.133931 4 C 0.192769 5 C -0.067497 6 C 0.291015 7 C -0.191150 8 C 0.758352 9 C -0.273526 14 N 1.394451 15 O -0.648959 16 O -0.615616 18 O -0.651207 Electronic spatial extent (au): = 2168.5323 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2314 Y= -3.2177 Z= 3.0954 Tot= 7.6658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8157 YY= -65.4129 ZZ= -71.6451 XY= 9.7760 XZ= 2.8122 YZ= 1.7101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.4756 YY= -9.1217 ZZ= -15.3539 XY= 9.7760 XZ= 2.8122 YZ= 1.7101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8840 YYY= -26.2288 ZZZ= 1.6019 XYY= -27.4420 XXY= -6.2690 XXZ= 15.9277 XZZ= 5.8359 YZZ= 5.8135 YYZ= 1.4789 XYZ= -6.8225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1088.9636 YYYY= -888.0555 ZZZZ= -199.9881 XXXY= 67.5859 XXXZ= 25.1175 YYYX= 61.0312 YYYZ= 7.5216 ZZZX= 3.3686 ZZZY= 4.1405 XXYY= -354.9274 XXZZ= -294.3658 YYZZ= -189.2670 XXYZ= 3.8943 YYXZ= 18.9242 ZZXY= -4.4264 N-N= 8.109243708404D+02 E-N=-3.160847123748D+03 KE= 6.626252521095D+02 Exact polarizability: 138.171 6.640 122.757 -6.134 10.205 73.182 Approx polarizability: 160.004 3.549 167.381 -13.292 23.580 108.717 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 --- -7.0637 0.0005 0.0007 0.0008 11.2876 15.5513 Low frequencies --- 45.1595 73.4258 84.5968 Diagonal vibrational polarizability: 36.4915609 30.1438031 56.8714076 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 44.9985 73.3904 84.5950 Red. masses -- 8.8042 4.7380 7.5463 Frc consts -- 0.0105 0.0150 0.0318 IR Inten -- 2.4719 2.3686 3.2829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 -0.16 -0.06 0.16 -0.12 -0.06 0.01 0.29 2 8 -0.02 0.15 -0.17 -0.06 -0.02 0.08 -0.07 -0.01 0.13 3 6 0.00 -0.04 0.08 -0.04 0.03 0.00 0.00 0.06 -0.05 4 6 0.00 -0.02 0.02 -0.04 -0.04 0.06 0.00 -0.01 -0.02 5 6 0.00 -0.03 0.04 -0.06 -0.02 -0.05 0.04 -0.01 0.05 6 6 0.00 -0.01 -0.02 -0.05 0.01 -0.19 0.04 0.00 0.13 7 6 -0.01 0.02 -0.14 -0.05 -0.01 -0.11 0.02 0.02 0.10 8 6 -0.01 0.02 -0.15 -0.03 -0.06 0.11 0.00 0.03 -0.01 9 6 -0.01 0.00 -0.06 -0.03 -0.07 0.18 -0.01 0.02 -0.08 10 1 -0.01 0.00 -0.06 -0.02 -0.10 0.28 -0.03 0.03 -0.17 11 1 -0.02 0.04 -0.23 -0.02 -0.09 0.21 -0.03 0.06 -0.04 12 1 -0.01 0.03 -0.20 -0.05 0.00 -0.19 0.03 0.02 0.16 13 1 0.01 -0.01 0.02 -0.06 0.03 -0.32 0.05 0.00 0.20 14 7 0.02 -0.03 0.07 0.10 -0.05 0.05 0.00 -0.08 -0.08 15 8 0.29 -0.03 0.26 0.20 -0.04 0.09 0.26 -0.04 -0.02 16 8 -0.27 -0.02 -0.12 0.10 -0.06 0.05 -0.28 -0.18 -0.23 17 1 -0.04 -0.05 0.06 -0.20 -0.05 0.01 0.14 0.01 0.00 18 8 0.02 -0.19 0.32 -0.03 0.13 -0.15 0.06 0.19 -0.18 19 1 -0.04 0.32 -0.35 -0.08 0.10 -0.02 -0.14 -0.06 0.42 20 1 0.00 0.27 0.05 0.11 0.14 -0.33 -0.11 -0.03 0.23 21 1 -0.01 -0.06 -0.19 -0.23 0.38 -0.15 0.06 0.13 0.34 4 5 6 A A A Frequencies -- 98.6988 127.2946 161.2946 Red. masses -- 4.1274 4.8973 1.1431 Frc consts -- 0.0237 0.0468 0.0175 IR Inten -- 5.0727 1.1594 0.2228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 -0.16 -0.16 0.21 0.07 0.00 -0.01 0.01 2 8 0.00 -0.03 0.10 -0.16 0.03 -0.06 0.00 0.01 -0.01 3 6 0.00 -0.02 0.08 -0.03 -0.05 -0.07 0.00 0.02 -0.01 4 6 0.00 -0.03 0.10 -0.03 -0.06 -0.17 0.00 0.00 0.02 5 6 0.04 -0.03 0.15 0.04 -0.05 -0.10 -0.01 0.00 0.02 6 6 0.04 0.01 0.16 0.06 0.00 0.07 -0.01 0.00 0.01 7 6 0.00 0.07 -0.03 0.01 0.00 0.21 -0.01 0.00 -0.02 8 6 -0.03 0.09 -0.19 -0.07 0.00 0.07 0.00 0.00 -0.01 9 6 -0.03 0.03 -0.09 -0.08 -0.03 -0.15 0.00 0.00 0.01 10 1 -0.06 0.05 -0.20 -0.13 -0.04 -0.20 0.00 0.00 0.00 11 1 -0.06 0.16 -0.38 -0.12 0.02 0.15 0.00 0.01 -0.03 12 1 0.00 0.11 -0.08 0.02 0.02 0.39 -0.01 0.00 -0.03 13 1 0.06 0.01 0.26 0.10 0.01 0.10 -0.01 0.00 0.01 14 7 0.01 -0.08 0.01 0.09 -0.02 -0.02 0.01 -0.02 0.01 15 8 -0.06 -0.04 -0.13 0.03 -0.04 0.01 0.01 -0.01 -0.01 16 8 0.06 -0.17 0.07 0.20 0.04 0.04 0.02 -0.04 0.03 17 1 0.12 0.05 0.10 0.13 -0.14 -0.11 -0.01 0.00 0.02 18 8 0.00 0.04 0.00 0.08 -0.07 0.06 -0.01 0.04 -0.04 19 1 0.00 0.10 -0.10 -0.32 0.30 0.03 -0.01 0.33 -0.45 20 1 0.19 0.14 -0.36 -0.07 0.29 0.18 -0.01 0.21 0.54 21 1 -0.22 0.34 -0.20 -0.08 0.17 0.09 0.02 -0.59 -0.05 7 8 9 A A A Frequencies -- 202.1427 224.1872 301.1830 Red. masses -- 5.1235 4.4218 5.4501 Frc consts -- 0.1233 0.1309 0.2913 IR Inten -- 2.0950 3.7764 6.5948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.08 -0.03 0.08 0.12 0.11 -0.07 -0.06 2 8 0.00 -0.24 0.27 -0.03 0.02 -0.15 0.08 0.05 0.04 3 6 0.03 -0.14 0.09 0.04 -0.07 -0.09 0.10 0.05 0.02 4 6 0.03 -0.05 -0.03 0.04 -0.10 0.05 0.02 -0.03 -0.09 5 6 0.07 0.00 -0.08 0.11 -0.07 0.06 -0.03 -0.06 -0.05 6 6 0.08 0.02 -0.04 0.12 0.06 0.03 -0.02 0.10 -0.17 7 6 0.04 0.04 0.01 0.02 0.17 -0.18 -0.10 0.13 0.04 8 6 -0.01 0.02 0.02 -0.05 0.08 0.01 -0.10 0.10 0.14 9 6 -0.01 -0.02 0.00 -0.04 -0.08 0.22 -0.10 0.06 -0.15 10 1 -0.05 -0.06 0.06 -0.12 -0.15 0.34 -0.23 0.02 -0.23 11 1 -0.04 0.03 0.07 -0.11 0.13 -0.04 -0.12 0.06 0.41 12 1 0.04 0.08 0.04 0.02 0.29 -0.36 -0.09 0.16 0.09 13 1 0.11 0.04 -0.07 0.21 0.09 0.08 0.09 0.18 -0.35 14 7 -0.03 0.07 -0.06 -0.01 -0.03 0.02 -0.04 -0.13 0.06 15 8 -0.07 0.02 0.05 -0.15 -0.07 0.03 -0.11 -0.15 0.07 16 8 -0.12 0.19 -0.14 -0.05 0.04 -0.01 -0.06 -0.10 0.03 17 1 0.11 0.00 -0.09 0.18 -0.06 0.03 -0.15 -0.14 0.01 18 8 0.05 -0.05 -0.02 0.07 -0.05 -0.10 0.23 0.10 0.06 19 1 -0.06 0.34 -0.41 -0.18 0.05 0.24 0.22 -0.11 -0.07 20 1 0.32 0.29 0.10 -0.06 0.07 0.14 0.04 -0.12 -0.10 21 1 -0.31 -0.14 -0.20 0.18 0.17 0.20 0.03 -0.10 -0.08 10 11 12 A A A Frequencies -- 309.2392 351.0333 386.7143 Red. masses -- 4.1833 4.0958 7.9616 Frc consts -- 0.2357 0.2974 0.7015 IR Inten -- 8.0173 2.1075 14.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.20 -0.12 0.18 0.08 0.06 -0.05 -0.05 -0.05 2 8 -0.10 0.13 0.04 0.15 -0.01 -0.03 -0.04 -0.11 0.01 3 6 -0.06 0.08 0.07 0.08 -0.01 0.02 0.09 -0.08 -0.14 4 6 -0.03 -0.08 0.03 -0.01 -0.03 0.06 0.00 0.03 -0.19 5 6 0.04 -0.05 -0.05 -0.10 -0.02 -0.14 -0.08 0.04 0.02 6 6 0.06 -0.04 0.10 -0.12 -0.05 0.05 -0.12 -0.07 0.16 7 6 0.02 0.00 0.00 -0.16 -0.05 0.14 -0.14 -0.02 -0.14 8 6 -0.04 -0.01 -0.09 -0.13 0.06 -0.16 -0.08 -0.04 0.03 9 6 -0.03 -0.10 0.10 -0.09 -0.01 0.13 -0.05 0.00 0.12 10 1 -0.04 -0.13 0.20 -0.15 -0.05 0.21 -0.07 -0.06 0.30 11 1 -0.08 0.06 -0.26 -0.11 0.14 -0.56 -0.02 -0.10 0.13 12 1 0.03 0.04 0.01 -0.15 -0.06 0.26 -0.14 -0.03 -0.22 13 1 0.08 -0.05 0.22 -0.09 -0.04 0.11 -0.14 -0.13 0.45 14 7 0.04 0.00 -0.07 -0.02 -0.01 -0.07 -0.08 0.15 0.06 15 8 0.00 -0.06 0.03 0.04 -0.04 0.03 0.13 0.28 -0.12 16 8 0.07 0.11 -0.08 0.06 0.06 -0.04 -0.05 -0.09 0.14 17 1 0.17 -0.02 -0.10 -0.14 0.02 -0.12 0.01 -0.11 0.02 18 8 0.11 0.17 0.08 0.03 0.00 -0.03 0.37 -0.04 0.03 19 1 0.18 -0.29 -0.15 0.06 0.10 0.09 -0.04 -0.03 -0.08 20 1 -0.30 -0.30 -0.19 0.22 0.11 0.09 0.02 -0.03 -0.08 21 1 -0.22 -0.28 -0.16 0.25 0.12 0.09 -0.12 -0.04 -0.08 13 14 15 A A A Frequencies -- 435.8978 444.3083 528.0418 Red. masses -- 5.3168 3.3975 5.5619 Frc consts -- 0.5952 0.3952 0.9137 IR Inten -- 1.2499 4.6067 10.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.12 -0.04 -0.02 -0.14 -0.03 -0.02 2 8 -0.01 0.03 -0.10 -0.09 -0.03 -0.02 -0.07 -0.08 -0.05 3 6 0.02 -0.12 0.09 0.01 -0.05 -0.04 0.04 -0.09 -0.06 4 6 -0.01 -0.16 0.29 0.05 0.03 0.03 0.06 0.12 0.19 5 6 0.06 -0.03 0.19 0.00 0.06 -0.07 -0.08 0.08 0.13 6 6 0.04 -0.07 -0.15 0.02 0.07 -0.15 -0.19 0.02 0.06 7 6 -0.04 -0.07 0.07 0.07 -0.01 0.20 -0.12 -0.01 -0.05 8 6 -0.13 -0.09 0.02 0.08 0.09 -0.13 0.10 0.07 0.07 9 6 -0.12 -0.03 -0.13 0.08 0.02 0.12 0.10 0.20 -0.01 10 1 -0.16 0.04 -0.45 0.10 0.03 0.11 0.13 0.27 -0.22 11 1 -0.15 -0.06 -0.03 0.07 0.21 -0.59 0.25 -0.04 0.11 12 1 -0.04 0.04 0.06 0.07 -0.06 0.27 -0.13 -0.17 -0.12 13 1 0.01 -0.02 -0.49 0.00 0.11 -0.42 -0.23 -0.01 0.15 14 7 0.07 0.12 0.02 -0.02 -0.01 0.08 0.00 -0.08 -0.12 15 8 0.03 0.15 -0.09 -0.04 0.03 0.01 0.00 -0.18 0.07 16 8 -0.02 0.10 -0.02 -0.06 -0.09 0.06 0.11 0.09 -0.11 17 1 -0.12 0.23 0.19 -0.23 -0.03 0.04 -0.12 0.46 0.04 18 8 0.11 0.04 -0.07 0.08 -0.03 -0.02 0.15 -0.06 -0.03 19 1 -0.03 -0.04 0.06 -0.10 -0.04 -0.03 -0.16 -0.02 -0.01 20 1 -0.09 -0.04 0.03 -0.13 -0.04 -0.03 -0.11 -0.02 -0.02 21 1 0.10 -0.02 0.05 -0.13 -0.05 -0.03 -0.11 -0.02 -0.01 16 17 18 A A A Frequencies -- 605.8710 675.1472 693.5265 Red. masses -- 6.3934 5.9960 4.9976 Frc consts -- 1.3827 1.6103 1.4162 IR Inten -- 7.7399 3.2637 17.1485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.08 -0.01 0.00 0.06 0.01 0.00 2 8 -0.01 0.00 0.06 -0.03 0.09 -0.04 0.03 -0.09 -0.05 3 6 0.00 0.09 -0.12 0.05 -0.16 0.25 -0.08 -0.01 -0.03 4 6 0.07 0.20 -0.11 0.16 -0.01 0.09 -0.17 0.08 0.04 5 6 0.21 0.03 0.08 0.06 -0.02 -0.24 0.02 0.23 0.00 6 6 0.17 -0.28 -0.08 0.14 -0.15 0.00 0.08 0.07 0.01 7 6 -0.13 -0.13 0.01 -0.06 0.01 -0.06 0.22 -0.03 -0.01 8 6 -0.19 -0.07 -0.01 -0.01 0.08 0.02 -0.10 -0.20 -0.03 9 6 -0.11 0.31 0.14 0.01 0.17 -0.05 -0.11 0.00 0.01 10 1 -0.05 0.34 0.16 -0.07 0.07 0.19 0.11 0.12 -0.07 11 1 0.04 -0.18 -0.26 0.13 -0.10 0.35 -0.23 -0.09 -0.11 12 1 -0.13 0.21 -0.09 -0.05 0.07 0.21 0.23 0.15 -0.12 13 1 0.17 -0.25 -0.29 0.28 -0.14 0.27 -0.16 0.00 -0.23 14 7 0.12 -0.03 0.05 -0.23 0.05 -0.12 -0.16 0.02 -0.14 15 8 -0.04 -0.06 0.00 0.04 0.06 0.10 -0.01 -0.04 0.14 16 8 -0.01 -0.02 -0.05 0.03 -0.12 0.11 0.06 -0.11 0.03 17 1 0.10 -0.01 0.13 0.09 0.18 -0.28 0.32 0.46 -0.16 18 8 -0.03 -0.02 0.04 -0.05 0.01 -0.11 0.09 0.05 0.04 19 1 0.02 0.00 -0.04 0.02 -0.06 0.01 -0.09 0.05 0.03 20 1 0.00 0.00 -0.03 -0.20 -0.05 -0.01 0.14 0.05 0.03 21 1 -0.10 -0.01 -0.03 -0.03 -0.05 0.01 0.12 0.06 0.03 19 20 21 A A A Frequencies -- 712.5331 788.2877 845.8832 Red. masses -- 2.4234 2.8934 4.3807 Frc consts -- 0.7249 1.0593 1.8468 IR Inten -- 43.1636 6.6156 40.9401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 2 8 0.00 -0.01 -0.05 0.00 0.02 -0.07 -0.03 0.20 0.14 3 6 -0.02 -0.07 0.09 -0.02 -0.17 0.25 0.19 -0.03 -0.05 4 6 -0.04 0.04 0.04 -0.03 0.06 -0.18 0.05 -0.04 0.02 5 6 0.01 0.10 -0.09 0.01 0.03 0.06 0.01 0.12 -0.07 6 6 -0.02 0.04 -0.01 -0.07 0.02 0.07 -0.09 0.08 0.08 7 6 0.05 -0.01 -0.06 -0.02 -0.03 0.05 0.01 -0.02 0.00 8 6 -0.03 -0.06 -0.06 0.03 -0.01 0.01 -0.05 -0.09 0.04 9 6 -0.04 0.04 -0.01 0.01 0.02 0.00 -0.04 -0.05 -0.01 10 1 0.06 0.03 0.21 0.05 -0.02 0.26 -0.09 0.01 -0.33 11 1 -0.02 -0.15 0.30 0.05 0.02 -0.16 -0.11 0.01 -0.21 12 1 0.07 -0.11 0.47 -0.04 0.00 -0.48 -0.01 0.03 -0.38 13 1 -0.08 -0.10 0.60 -0.16 0.09 -0.53 -0.25 0.04 -0.09 14 7 0.18 0.00 0.10 0.05 -0.02 0.03 0.11 0.08 0.00 15 8 -0.08 -0.02 -0.01 -0.01 -0.02 -0.02 -0.08 0.02 0.09 16 8 -0.04 -0.03 -0.05 0.00 0.02 -0.02 0.01 -0.11 -0.06 17 1 -0.31 -0.10 0.06 0.36 -0.22 -0.01 0.10 0.12 -0.10 18 8 0.03 0.03 -0.02 0.01 0.06 -0.06 -0.03 -0.17 -0.11 19 1 -0.05 0.00 0.02 -0.03 -0.01 0.04 0.42 -0.08 -0.07 20 1 0.00 0.01 0.02 -0.03 0.00 0.02 -0.22 -0.10 -0.08 21 1 0.06 0.01 0.02 0.09 0.01 0.02 -0.21 -0.13 -0.06 22 23 24 A A A Frequencies -- 852.9637 873.6678 953.7111 Red. masses -- 3.4311 3.1440 1.7270 Frc consts -- 1.4708 1.4139 0.9255 IR Inten -- 77.7130 19.5036 3.1240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.06 0.00 0.00 2 8 -0.02 0.11 0.07 0.00 -0.01 0.00 0.04 -0.03 0.00 3 6 0.10 -0.04 0.01 -0.03 0.02 -0.01 0.03 0.06 -0.07 4 6 0.01 0.03 -0.09 0.00 -0.03 -0.07 0.03 -0.03 0.11 5 6 0.01 0.04 0.17 0.07 0.01 0.18 0.01 0.02 -0.07 6 6 -0.02 0.07 -0.08 -0.04 -0.01 -0.09 -0.02 0.01 0.07 7 6 0.08 0.00 -0.01 -0.12 0.00 0.01 0.00 -0.01 0.03 8 6 -0.06 -0.06 -0.10 0.03 0.08 -0.07 -0.02 -0.01 -0.05 9 6 -0.04 0.00 0.01 0.05 -0.09 -0.03 -0.01 0.03 -0.12 10 1 0.01 -0.10 0.47 -0.02 -0.27 0.49 0.00 -0.19 0.75 11 1 -0.10 -0.13 0.27 0.05 -0.02 0.27 0.00 -0.10 0.28 12 1 0.10 -0.07 0.57 -0.11 -0.20 0.49 -0.01 0.04 -0.25 13 1 -0.10 0.01 0.10 -0.06 -0.03 0.00 -0.06 0.07 -0.36 14 7 -0.14 -0.12 0.00 0.05 0.14 -0.10 0.02 -0.02 0.04 15 8 0.09 -0.05 -0.08 -0.07 0.04 0.13 0.00 0.00 -0.02 16 8 0.01 0.12 0.05 0.05 -0.13 -0.07 -0.02 0.01 0.01 17 1 0.01 0.10 0.15 0.30 0.25 0.02 0.18 -0.02 -0.10 18 8 -0.01 -0.09 -0.07 -0.01 0.01 0.01 0.00 -0.01 0.02 19 1 0.23 -0.05 -0.03 -0.02 0.01 0.00 -0.06 0.00 -0.01 20 1 -0.12 -0.06 -0.04 0.03 0.01 0.00 -0.02 0.01 0.00 21 1 -0.10 -0.07 -0.03 0.02 0.01 0.00 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 976.7054 991.7806 1011.5655 Red. masses -- 3.5885 6.2196 1.3843 Frc consts -- 2.0169 3.6045 0.8346 IR Inten -- 64.4566 28.0886 37.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.40 0.02 0.00 0.00 0.00 0.00 2 8 0.05 -0.04 -0.02 -0.30 0.07 0.06 0.00 0.00 0.00 3 6 0.00 0.04 0.02 -0.19 -0.09 -0.11 0.00 0.01 -0.02 4 6 0.06 -0.06 -0.01 -0.12 -0.04 0.09 0.00 0.00 0.04 5 6 0.21 0.23 -0.08 0.07 0.10 -0.07 -0.02 -0.09 -0.02 6 6 -0.06 0.01 0.00 0.02 -0.11 0.01 -0.04 0.05 0.03 7 6 -0.19 0.03 -0.03 -0.04 -0.03 -0.01 0.02 0.00 -0.07 8 6 -0.02 -0.03 0.01 0.12 0.15 0.01 0.01 -0.02 -0.03 9 6 0.07 -0.14 0.01 -0.01 0.02 -0.04 -0.04 0.07 0.06 10 1 0.03 -0.05 -0.44 -0.07 -0.07 0.21 -0.01 0.17 -0.24 11 1 0.01 -0.04 -0.07 0.20 0.07 0.15 0.09 -0.10 0.07 12 1 -0.19 -0.03 0.27 -0.05 -0.18 -0.04 0.04 -0.23 0.46 13 1 -0.16 -0.03 0.00 -0.06 -0.12 -0.15 -0.03 0.12 -0.31 14 7 -0.02 -0.10 0.09 0.01 -0.05 0.05 0.02 0.02 0.00 15 8 0.03 -0.03 -0.05 0.02 -0.02 -0.04 0.00 0.01 0.00 16 8 -0.04 0.05 0.06 -0.03 0.03 0.04 -0.01 -0.01 0.00 17 1 0.51 0.34 -0.21 0.25 0.19 -0.15 0.60 -0.30 -0.18 18 8 -0.03 0.04 0.03 0.06 -0.05 -0.02 0.00 0.00 0.00 19 1 -0.14 0.01 0.01 0.41 0.02 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.02 0.19 -0.06 -0.02 -0.01 0.00 0.00 21 1 0.00 0.02 0.02 0.18 -0.03 -0.06 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.8389 1074.0863 1079.3832 Red. masses -- 2.1401 1.6806 1.5149 Frc consts -- 1.3660 1.1423 1.0399 IR Inten -- 1.7733 15.0210 3.0757 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 8 -0.06 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.06 0.03 0.04 -0.02 0.03 0.01 0.00 0.00 5 6 -0.03 -0.05 -0.01 0.06 -0.06 0.01 0.02 0.00 0.00 6 6 0.04 0.06 0.02 -0.06 0.10 -0.13 -0.01 0.01 -0.03 7 6 -0.13 0.09 0.04 0.00 -0.02 0.07 0.00 -0.02 0.10 8 6 -0.07 -0.15 -0.04 0.01 -0.06 0.04 -0.01 0.04 -0.16 9 6 0.15 -0.03 -0.02 -0.03 0.06 -0.03 0.00 -0.01 0.09 10 1 0.65 0.17 0.07 -0.03 0.02 0.17 -0.01 0.11 -0.37 11 1 -0.01 -0.22 -0.02 0.12 -0.06 -0.30 0.03 -0.21 0.75 12 1 -0.13 0.37 0.08 -0.02 -0.06 -0.36 -0.02 0.07 -0.42 13 1 0.40 0.24 -0.04 -0.01 -0.01 0.67 -0.02 -0.01 0.09 14 7 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 17 1 -0.04 -0.07 0.00 0.44 -0.10 -0.12 0.06 -0.08 0.00 18 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.06 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 20 1 0.02 -0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 21 1 0.02 -0.01 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1118.6941 1136.0287 1178.5863 Red. masses -- 2.6949 1.4873 1.4464 Frc consts -- 1.9871 1.1309 1.1838 IR Inten -- 17.1878 51.6069 8.1852 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.02 0.02 -0.01 -0.01 -0.04 0.03 0.01 2 8 -0.12 -0.03 -0.02 -0.03 -0.01 -0.01 0.06 0.01 0.01 3 6 -0.01 0.04 0.01 -0.01 0.00 0.02 -0.03 -0.02 -0.02 4 6 0.20 -0.08 -0.03 0.08 -0.02 -0.06 -0.09 0.00 -0.01 5 6 0.13 0.02 0.00 -0.06 -0.09 -0.01 0.05 0.01 -0.01 6 6 -0.07 0.11 0.10 -0.01 0.03 0.02 0.03 0.06 0.03 7 6 0.01 -0.02 -0.03 0.04 -0.02 0.00 -0.05 -0.03 0.00 8 6 -0.04 -0.08 -0.02 -0.04 -0.02 -0.02 0.07 -0.02 -0.01 9 6 -0.02 0.05 0.01 0.01 0.03 0.03 -0.07 0.00 0.01 10 1 -0.25 -0.05 -0.02 -0.08 0.00 -0.01 -0.17 -0.04 0.00 11 1 0.09 -0.17 -0.04 -0.07 -0.01 0.04 0.37 -0.23 -0.05 12 1 0.00 -0.19 0.05 0.04 -0.05 -0.01 -0.08 -0.42 -0.09 13 1 -0.05 0.19 -0.23 0.09 0.09 -0.06 0.57 0.31 -0.02 14 7 -0.06 0.00 -0.04 0.06 0.01 0.03 -0.01 0.00 0.00 15 8 0.00 0.03 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 16 8 0.04 -0.02 -0.04 -0.04 0.00 0.03 0.00 0.00 0.01 17 1 -0.59 -0.28 0.31 0.00 0.92 -0.25 -0.19 0.16 0.05 18 8 -0.03 0.04 0.03 -0.01 0.02 0.01 0.01 -0.01 -0.01 19 1 -0.21 0.04 0.02 -0.08 0.01 0.01 0.18 -0.04 0.00 20 1 0.15 0.02 0.06 0.06 0.01 0.02 -0.12 -0.02 -0.04 21 1 0.11 0.08 0.00 0.04 0.03 0.00 -0.02 -0.07 0.00 34 35 36 A A A Frequencies -- 1185.4210 1196.9398 1229.9292 Red. masses -- 1.2795 1.1726 1.5320 Frc consts -- 1.0593 0.9898 1.3654 IR Inten -- 1.7906 42.8838 8.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.11 0.00 -0.01 -0.01 -0.01 -0.12 -0.08 2 8 0.00 -0.04 0.05 -0.01 0.00 0.00 -0.01 0.08 0.06 3 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.06 0.01 0.01 4 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.02 0.01 5 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.02 0.02 0.00 6 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 0.05 0.01 -0.02 -0.01 0.00 8 6 -0.01 0.00 0.00 0.06 -0.04 -0.02 0.02 0.01 0.00 9 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.02 0.00 10 1 0.03 0.01 0.00 -0.38 -0.16 -0.03 0.01 -0.01 0.00 11 1 -0.04 0.03 0.00 0.55 -0.36 -0.10 0.01 0.01 0.01 12 1 0.00 0.01 0.00 0.02 0.57 0.13 -0.02 -0.14 -0.03 13 1 -0.03 -0.02 0.00 -0.13 -0.08 -0.02 0.21 0.07 0.02 14 7 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.04 0.04 -0.03 0.05 -0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 19 1 -0.03 -0.19 0.27 -0.05 0.00 0.01 -0.69 0.05 0.03 20 1 -0.59 -0.02 0.21 0.00 0.01 0.02 0.35 0.16 0.25 21 1 0.66 -0.15 0.06 0.04 0.01 0.00 0.30 0.32 0.06 37 38 39 A A A Frequencies -- 1287.5518 1339.6518 1412.5933 Red. masses -- 1.9110 3.2414 3.7049 Frc consts -- 1.8665 3.4274 4.3557 IR Inten -- 143.4184 392.8763 153.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.07 0.01 0.00 0.01 0.00 0.00 2 8 -0.08 -0.07 -0.05 -0.11 -0.10 -0.07 -0.02 -0.01 -0.01 3 6 0.11 0.05 0.04 0.29 0.13 0.08 0.04 0.01 0.02 4 6 0.06 0.09 0.03 -0.13 -0.04 -0.02 -0.03 0.10 0.02 5 6 -0.12 0.10 0.03 0.06 -0.03 -0.01 0.03 -0.04 -0.02 6 6 0.03 -0.03 -0.02 0.01 -0.03 0.00 0.12 0.07 0.02 7 6 -0.01 -0.03 0.00 -0.01 0.06 0.01 -0.05 0.04 0.01 8 6 -0.01 -0.03 -0.01 0.06 0.03 0.00 -0.07 -0.01 0.00 9 6 0.03 -0.04 -0.01 -0.14 -0.03 0.00 0.08 -0.04 -0.01 10 1 -0.48 -0.28 -0.06 0.57 0.29 0.07 -0.27 -0.20 -0.05 11 1 -0.28 0.14 0.04 0.29 -0.10 -0.04 0.13 -0.16 -0.04 12 1 -0.01 -0.13 -0.03 -0.02 -0.18 -0.04 -0.09 -0.47 -0.10 13 1 0.55 0.18 0.08 -0.14 -0.10 -0.03 -0.53 -0.21 -0.05 14 7 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.07 0.20 -0.14 15 8 0.00 -0.01 0.00 0.00 0.02 0.01 0.04 -0.19 -0.06 16 8 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.11 0.02 0.17 17 1 0.26 -0.19 -0.04 -0.09 0.20 -0.01 -0.17 -0.17 0.08 18 8 -0.02 0.02 0.01 -0.04 0.02 0.01 0.00 -0.01 0.00 19 1 0.03 0.01 0.02 -0.17 0.06 0.05 -0.05 0.01 0.02 20 1 -0.13 -0.07 -0.05 -0.25 -0.12 -0.04 -0.03 -0.02 -0.01 21 1 -0.10 -0.08 -0.04 -0.23 -0.08 -0.09 -0.04 -0.02 -0.02 40 41 42 A A A Frequencies -- 1426.0997 1461.7185 1487.1764 Red. masses -- 2.8490 2.5371 1.2552 Frc consts -- 3.4139 3.1938 1.6357 IR Inten -- 14.1098 146.5137 53.2801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.09 0.01 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 3 6 0.04 0.00 0.01 0.01 0.01 0.00 -0.06 -0.01 -0.01 4 6 -0.11 0.18 0.05 0.04 -0.12 -0.03 -0.01 -0.02 0.00 5 6 0.21 -0.16 -0.05 0.00 0.09 0.02 0.00 0.00 0.00 6 6 -0.15 -0.01 0.01 -0.11 -0.02 0.00 0.01 0.02 0.00 7 6 -0.01 0.00 0.00 0.03 -0.11 -0.03 0.00 -0.04 -0.01 8 6 0.12 -0.07 -0.03 0.07 0.03 0.01 -0.03 0.02 0.01 9 6 0.00 -0.01 0.00 -0.09 0.02 0.01 0.03 0.01 0.00 10 1 -0.46 -0.22 -0.04 0.33 0.22 0.05 -0.03 -0.02 0.00 11 1 -0.43 0.28 0.10 -0.10 0.17 0.04 0.03 -0.02 -0.01 12 1 0.01 0.46 0.11 0.07 0.59 0.13 0.01 0.05 0.01 13 1 0.03 0.09 -0.05 0.48 0.25 0.02 0.01 0.02 0.01 14 7 -0.01 0.01 -0.02 0.05 0.12 -0.09 0.00 -0.01 0.00 15 8 0.00 0.02 0.00 0.02 -0.12 -0.03 0.00 0.01 0.00 16 8 -0.01 0.00 0.02 -0.06 0.01 0.10 0.00 0.00 0.00 17 1 -0.17 0.15 0.01 -0.01 -0.13 0.06 0.00 -0.01 0.00 18 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 19 1 -0.07 0.01 0.02 -0.01 0.00 0.00 -0.56 0.15 0.15 20 1 -0.06 -0.02 0.02 0.01 -0.01 -0.03 -0.51 -0.19 0.07 21 1 -0.06 0.00 -0.02 0.01 -0.03 0.00 -0.52 -0.02 -0.19 43 44 45 A A A Frequencies -- 1495.4109 1499.7021 1519.7798 Red. masses -- 1.0425 1.0454 5.1645 Frc consts -- 1.3735 1.3853 7.0282 IR Inten -- 17.0396 15.8223 124.8346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 -0.01 0.03 0.04 0.03 0.00 0.01 2 8 0.00 0.01 -0.01 0.00 0.02 0.02 0.04 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.04 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.16 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.35 0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.20 -0.06 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.23 -0.03 0.01 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.18 0.16 0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.17 0.07 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.48 -0.09 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.19 -0.07 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 19 1 -0.07 -0.39 0.58 -0.36 0.20 -0.05 -0.19 0.09 0.00 20 1 0.37 0.23 0.12 0.15 -0.21 -0.64 -0.20 -0.09 -0.01 21 1 -0.24 -0.47 -0.15 0.30 -0.50 0.06 -0.13 0.01 -0.05 46 47 48 A A A Frequencies -- 1589.5047 1678.0915 1752.3958 Red. masses -- 3.5756 6.6407 13.6429 Frc consts -- 5.3225 11.0177 24.6843 IR Inten -- 22.3004 135.9773 381.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.01 0.00 -0.07 -0.01 0.01 0.01 0.00 0.01 4 6 -0.08 -0.18 -0.04 0.23 0.29 0.06 -0.07 -0.05 0.00 5 6 -0.07 0.03 0.01 -0.04 -0.07 -0.01 0.04 -0.03 -0.03 6 6 0.21 0.14 0.02 0.19 0.20 0.03 -0.03 0.00 0.00 7 6 -0.18 -0.08 -0.01 -0.12 -0.28 -0.05 0.02 -0.01 0.00 8 6 0.20 -0.13 -0.04 0.08 0.10 0.02 -0.03 0.00 0.00 9 6 0.02 0.16 0.04 -0.29 -0.26 -0.05 0.07 0.04 0.01 10 1 -0.23 0.08 0.03 0.45 0.04 -0.01 -0.09 -0.03 0.00 11 1 -0.58 0.38 0.12 0.11 0.12 0.05 0.00 -0.02 -0.01 12 1 -0.20 0.14 0.03 -0.12 0.33 0.08 0.02 0.01 0.01 13 1 -0.37 -0.10 0.02 -0.35 -0.01 0.03 0.10 0.07 0.01 14 7 -0.01 -0.02 0.01 -0.04 0.00 0.05 -0.34 0.49 0.53 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.09 -0.33 -0.15 16 8 0.01 0.00 -0.01 0.03 -0.01 -0.04 0.19 -0.08 -0.30 17 1 -0.04 0.02 0.01 0.02 0.05 -0.01 0.04 0.19 -0.07 18 8 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 20 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1862.6097 2973.1722 3096.6295 Red. masses -- 12.0402 1.0756 1.0310 Frc consts -- 24.6109 5.6018 5.8248 IR Inten -- 212.2944 79.7340 3.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 2 8 -0.02 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 0.62 0.40 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.02 0.02 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 -0.32 -0.21 -0.92 0.00 0.00 0.00 18 8 0.22 -0.38 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.20 -0.05 -0.04 0.00 0.00 0.00 -0.13 -0.34 -0.25 20 1 0.11 0.09 0.04 0.00 0.00 0.00 -0.17 0.47 -0.21 21 1 0.11 0.06 0.07 0.00 0.00 0.00 -0.20 -0.08 0.68 52 53 54 A A A Frequencies -- 3188.4994 3205.4470 3215.4630 Red. masses -- 1.1071 1.0938 1.0924 Frc consts -- 6.6312 6.6216 6.6548 IR Inten -- 1.0731 14.5950 4.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.04 -0.05 -0.01 9 6 0.00 0.00 0.00 0.03 -0.07 -0.02 0.01 -0.03 -0.01 10 1 0.00 0.00 0.00 -0.38 0.82 0.22 -0.14 0.29 0.08 11 1 0.00 0.00 0.00 -0.19 -0.28 -0.07 0.42 0.59 0.14 12 1 0.00 0.00 0.00 0.08 0.00 0.00 -0.54 0.02 0.02 13 1 0.00 0.00 0.00 -0.02 0.03 0.01 0.10 -0.20 -0.04 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.64 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.18 0.06 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3222.7786 3226.2393 3232.4347 Red. masses -- 1.0930 1.1094 1.0993 Frc consts -- 6.6884 6.8032 6.7677 IR Inten -- 20.1728 0.9112 22.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.09 0.04 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.03 -0.07 -0.01 7 6 -0.05 0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 8 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.11 0.03 0.00 0.00 0.00 0.02 -0.03 -0.01 11 1 0.31 0.44 0.10 0.00 0.00 0.00 -0.09 -0.13 -0.03 12 1 0.60 -0.03 -0.03 0.00 0.00 0.00 -0.58 0.02 0.02 13 1 -0.23 0.50 0.09 0.00 0.00 0.00 -0.32 0.71 0.13 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 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 -0.25 -0.68 -0.50 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.14 -0.36 0.17 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.06 0.04 -0.19 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 182.04533 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1562.103192382.713013520.82948 X 0.99954 0.02961 0.00697 Y -0.02969 0.99949 0.01180 Z -0.00662 -0.01200 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05545 0.03635 0.02460 Rotational constants (GHZ): 1.15533 0.75743 0.51259 Zero-point vibrational energy 413713.6 (Joules/Mol) 98.87993 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.74 105.59 121.71 142.01 183.15 (Kelvin) 232.07 290.84 322.55 433.33 444.93 505.06 556.39 627.16 639.26 759.73 871.71 971.39 997.83 1025.17 1134.17 1217.04 1227.22 1257.01 1372.18 1405.26 1426.95 1455.42 1497.53 1545.37 1552.99 1609.55 1634.49 1695.72 1705.55 1722.13 1769.59 1852.50 1927.46 2032.40 2051.84 2103.08 2139.71 2151.56 2157.73 2186.62 2286.94 2414.40 2521.30 2679.88 4277.73 4455.35 4587.53 4611.92 4626.33 4636.85 4641.83 4650.75 Zero-point correction= 0.157575 (Hartree/Particle) Thermal correction to Energy= 0.169389 Thermal correction to Enthalpy= 0.170334 Thermal correction to Gibbs Free Energy= 0.118680 Sum of electronic and zero-point Energies= -664.664413 Sum of electronic and thermal Energies= -664.652599 Sum of electronic and thermal Enthalpies= -664.651655 Sum of electronic and thermal Free Energies= -664.703309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.294 42.399 108.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.504 Rotational 0.889 2.981 30.950 Vibrational 104.516 36.437 36.261 Vibration 1 0.595 1.979 5.026 Vibration 2 0.599 1.967 4.060 Vibration 3 0.601 1.960 3.781 Vibration 4 0.604 1.950 3.480 Vibration 5 0.611 1.926 2.987 Vibration 6 0.622 1.890 2.535 Vibration 7 0.639 1.837 2.114 Vibration 8 0.649 1.804 1.925 Vibration 9 0.693 1.671 1.410 Vibration 10 0.699 1.656 1.366 Vibration 11 0.728 1.573 1.162 Vibration 12 0.755 1.499 1.013 Vibration 13 0.796 1.392 0.840 Vibration 14 0.804 1.373 0.813 Vibration 15 0.883 1.188 0.592 Vibration 16 0.965 1.019 0.440 Q Log10(Q) Ln(Q) Total Bot 0.257744D-54 -54.588811 -125.695383 Total V=0 0.777313D+18 17.890596 41.194619 Vib (Bot) 0.206018D-68 -68.686095 -158.155580 Vib (Bot) 1 0.459611D+01 0.662391 1.525211 Vib (Bot) 2 0.280889D+01 0.448535 1.032791 Vib (Bot) 3 0.243268D+01 0.386086 0.888995 Vib (Bot) 4 0.207985D+01 0.318033 0.732297 Vib (Bot) 5 0.160260D+01 0.204825 0.471627 Vib (Bot) 6 0.125289D+01 0.097914 0.225455 Vib (Bot) 7 0.985597D+00 -0.006300 -0.014507 Vib (Bot) 8 0.880754D+00 -0.055145 -0.126977 Vib (Bot) 9 0.631012D+00 -0.199963 -0.460431 Vib (Bot) 10 0.611748D+00 -0.213428 -0.491436 Vib (Bot) 11 0.525237D+00 -0.279644 -0.643905 Vib (Bot) 12 0.465336D+00 -0.332233 -0.764995 Vib (Bot) 13 0.397878D+00 -0.400250 -0.921610 Vib (Bot) 14 0.387742D+00 -0.411457 -0.947416 Vib (Bot) 15 0.303424D+00 -0.517950 -1.192624 Vib (Bot) 16 0.244965D+00 -0.610895 -1.406638 Vib (V=0) 0.621315D+04 3.793312 8.734423 Vib (V=0) 1 0.512323D+01 0.709544 1.633785 Vib (V=0) 2 0.335305D+01 0.525440 1.209870 Vib (V=0) 3 0.298354D+01 0.474731 1.093109 Vib (V=0) 4 0.263911D+01 0.421457 0.970442 Vib (V=0) 5 0.217879D+01 0.338215 0.778768 Vib (V=0) 6 0.184898D+01 0.266932 0.614633 Vib (V=0) 7 0.160517D+01 0.205521 0.473230 Vib (V=0) 8 0.151278D+01 0.179776 0.413951 Vib (V=0) 9 0.130509D+01 0.115642 0.266275 Vib (V=0) 10 0.129009D+01 0.110618 0.254708 Vib (V=0) 11 0.122517D+01 0.088197 0.203081 Vib (V=0) 12 0.118304D+01 0.072998 0.168084 Vib (V=0) 13 0.113899D+01 0.056520 0.130141 Vib (V=0) 14 0.113273D+01 0.054125 0.124628 Vib (V=0) 15 0.108486D+01 0.035375 0.081455 Vib (V=0) 16 0.105678D+01 0.023986 0.055230 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965438D+08 7.984725 18.385508 Rotational 0.129586D+07 6.112560 14.074689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000748 0.000007314 0.000009331 2 8 -0.000008822 0.000004691 0.000000711 3 6 0.000010479 0.000002753 -0.000005604 4 6 -0.000008282 0.000007629 -0.000001247 5 6 -0.000002351 -0.000022978 -0.000011595 6 6 0.000007330 -0.000000975 0.000004439 7 6 -0.000001897 -0.000005676 -0.000004106 8 6 -0.000001429 0.000000328 0.000017224 9 6 -0.000000541 -0.000003752 -0.000017899 10 1 -0.000002160 0.000008082 0.000002848 11 1 -0.000002179 0.000004981 -0.000001609 12 1 0.000003773 -0.000009301 0.000001111 13 1 0.000002803 -0.000010646 -0.000001289 14 7 0.000037460 -0.000001101 -0.000008561 15 8 -0.000010261 -0.000010239 0.000004612 16 8 -0.000003778 0.000006617 0.000001173 17 1 -0.000002273 -0.000003532 0.000005437 18 8 -0.000007357 0.000010523 0.000004008 19 1 -0.000003373 0.000001613 0.000002218 20 1 -0.000006076 0.000007258 0.000001728 21 1 -0.000000317 0.000006411 -0.000002928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037460 RMS 0.000008395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018059 RMS 0.000003762 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 --- 0.00208 0.00319 0.00365 0.00882 0.01128 Eigenvalues --- 0.01473 0.01984 0.02124 0.02237 0.02294 Eigenvalues --- 0.02390 0.03139 0.03388 0.04572 0.04937 Eigenvalues --- 0.06642 0.08253 0.08392 0.08461 0.11123 Eigenvalues --- 0.11362 0.12266 0.12675 0.13173 0.16190 Eigenvalues --- 0.16939 0.17697 0.18242 0.19024 0.19096 Eigenvalues --- 0.19360 0.20266 0.21435 0.23080 0.25275 Eigenvalues --- 0.26481 0.30086 0.31112 0.32757 0.34859 Eigenvalues --- 0.35347 0.35669 0.36095 0.36417 0.36434 Eigenvalues --- 0.36520 0.36677 0.37191 0.37769 0.38992 Eigenvalues --- 0.41736 0.48123 0.51791 0.56480 0.68617 Eigenvalues --- 0.89471 0.94416 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73720 -0.00001 0.00000 -0.00003 -0.00003 2.73717 R2 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.05604 0.00000 0.00000 0.00001 0.00001 2.05605 R5 2.49245 0.00000 0.00000 0.00001 0.00001 2.49246 R6 2.85245 -0.00001 0.00000 -0.00002 -0.00002 2.85243 R7 2.25471 -0.00001 0.00000 -0.00001 -0.00001 2.25470 R8 2.78420 0.00000 0.00000 0.00000 0.00000 2.78420 R9 2.56539 0.00000 0.00000 0.00000 0.00000 2.56538 R10 2.78048 0.00000 0.00000 0.00001 0.00001 2.78050 R11 2.92581 -0.00001 0.00000 -0.00009 -0.00009 2.92572 R12 2.09502 0.00000 0.00000 0.00001 0.00001 2.09504 R13 2.56974 0.00000 0.00000 -0.00001 -0.00001 2.56973 R14 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R15 2.66020 0.00000 0.00000 -0.00001 -0.00001 2.66018 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.66625 0.00001 0.00000 0.00004 0.00004 2.66628 R18 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R19 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R20 2.26354 0.00002 0.00000 0.00004 0.00004 2.26358 R21 2.26537 -0.00001 0.00000 -0.00002 -0.00002 2.26535 A1 1.83902 0.00000 0.00000 0.00000 0.00000 1.83902 A2 1.90864 0.00000 0.00000 0.00001 0.00001 1.90865 A3 1.90183 0.00000 0.00000 0.00001 0.00001 1.90184 A4 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A5 1.94376 0.00000 0.00000 -0.00001 -0.00001 1.94375 A6 1.92354 0.00000 0.00000 -0.00001 -0.00001 1.92353 A7 2.01153 -0.00001 0.00000 -0.00002 -0.00002 2.01151 A8 1.93398 -0.00001 0.00000 -0.00004 -0.00004 1.93395 A9 2.23173 0.00001 0.00000 0.00002 0.00002 2.23175 A10 2.11724 0.00000 0.00000 0.00001 0.00001 2.11726 A11 2.09742 0.00000 0.00000 0.00001 0.00001 2.09743 A12 2.08677 0.00000 0.00000 -0.00002 -0.00002 2.08675 A13 2.09718 0.00000 0.00000 0.00001 0.00001 2.09719 A14 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04993 A15 1.98392 0.00001 0.00000 0.00006 0.00006 1.98399 A16 1.85578 0.00000 0.00000 -0.00002 -0.00002 1.85576 A17 1.89672 0.00000 0.00000 0.00003 0.00003 1.89674 A18 1.86078 0.00000 0.00000 -0.00009 -0.00009 1.86069 A19 1.79404 0.00000 0.00000 0.00003 0.00003 1.79407 A20 2.10354 0.00000 0.00000 0.00001 0.00001 2.10355 A21 2.04263 0.00000 0.00000 -0.00003 -0.00003 2.04260 A22 2.13699 0.00000 0.00000 0.00002 0.00002 2.13701 A23 2.07452 0.00000 0.00000 0.00000 0.00000 2.07453 A24 2.11171 0.00000 0.00000 0.00000 0.00000 2.11171 A25 2.09537 0.00000 0.00000 0.00000 0.00000 2.09537 A26 2.15231 0.00000 0.00000 -0.00001 -0.00001 2.15230 A27 2.06731 0.00000 0.00000 0.00003 0.00003 2.06734 A28 2.06340 0.00000 0.00000 -0.00002 -0.00002 2.06338 A29 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 A30 2.08682 0.00000 0.00000 0.00003 0.00003 2.08685 A31 2.11385 0.00000 0.00000 -0.00003 -0.00003 2.11381 A32 2.00110 -0.00001 0.00000 -0.00002 -0.00002 2.00108 A33 2.02953 0.00000 0.00000 0.00003 0.00003 2.02956 A34 2.25200 0.00000 0.00000 -0.00001 -0.00001 2.25199 D1 -3.12973 0.00000 0.00000 -0.00011 -0.00011 -3.12983 D2 -1.03766 0.00000 0.00000 -0.00010 -0.00010 -1.03776 D3 1.06592 0.00000 0.00000 -0.00010 -0.00010 1.06582 D4 -3.11227 0.00000 0.00000 0.00003 0.00003 -3.11224 D5 0.05230 0.00000 0.00000 0.00006 0.00006 0.05236 D6 0.32950 0.00000 0.00000 0.00021 0.00021 0.32971 D7 -2.74745 0.00000 0.00000 0.00020 0.00020 -2.74725 D8 -2.83333 0.00000 0.00000 0.00018 0.00018 -2.83315 D9 0.37291 0.00000 0.00000 0.00017 0.00017 0.37308 D10 3.10649 0.00000 0.00000 0.00001 0.00001 3.10651 D11 0.86479 0.00000 0.00000 -0.00008 -0.00008 0.86471 D12 -1.09614 0.00000 0.00000 -0.00013 -0.00013 -1.09627 D13 -0.10013 0.00000 0.00000 0.00002 0.00002 -0.10011 D14 -2.34184 0.00000 0.00000 -0.00007 -0.00007 -2.34191 D15 1.98042 0.00000 0.00000 -0.00012 -0.00012 1.98030 D16 3.12241 0.00000 0.00000 -0.00009 -0.00009 3.12232 D17 -0.03462 0.00000 0.00000 0.00000 0.00000 -0.03462 D18 0.04546 0.00000 0.00000 -0.00010 -0.00010 0.04536 D19 -3.11158 0.00000 0.00000 -0.00001 -0.00001 -3.11159 D20 0.12674 0.00000 0.00000 0.00003 0.00003 0.12677 D21 -3.02274 0.00000 0.00000 0.00000 0.00000 -3.02273 D22 2.40928 0.00000 0.00000 0.00014 0.00014 2.40942 D23 -0.74020 0.00000 0.00000 0.00011 0.00011 -0.74009 D24 -1.95116 0.00000 0.00000 0.00014 0.00014 -1.95102 D25 1.18255 0.00000 0.00000 0.00011 0.00011 1.18266 D26 -2.92394 0.00000 0.00000 -0.00011 -0.00011 -2.92405 D27 0.25029 0.00000 0.00000 -0.00015 -0.00015 0.25015 D28 1.04136 0.00000 0.00000 -0.00016 -0.00016 1.04120 D29 -2.06759 0.00000 0.00000 -0.00020 -0.00020 -2.06779 D30 -0.92598 0.00000 0.00000 -0.00008 -0.00008 -0.92606 D31 2.24826 0.00000 0.00000 -0.00013 -0.00013 2.24813 D32 -0.09638 0.00000 0.00000 -0.00001 -0.00001 -0.09639 D33 3.10559 0.00000 0.00000 0.00001 0.00001 3.10559 D34 3.05354 0.00000 0.00000 0.00002 0.00002 3.05356 D35 -0.02769 0.00000 0.00000 0.00004 0.00004 -0.02765 D36 0.03857 0.00000 0.00000 -0.00007 -0.00007 0.03850 D37 -3.08288 0.00000 0.00000 -0.00011 -0.00011 -3.08299 D38 3.12037 0.00000 0.00000 -0.00009 -0.00009 3.12028 D39 -0.00108 0.00000 0.00000 -0.00013 -0.00013 -0.00120 D40 -0.01250 0.00000 0.00000 0.00013 0.00013 -0.01237 D41 -3.13840 0.00000 0.00000 0.00004 0.00004 -3.13836 D42 3.10899 0.00000 0.00000 0.00017 0.00017 3.10916 D43 -0.01691 0.00000 0.00000 0.00008 0.00008 -0.01684 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.913833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4485 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0841 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,21) 1.088 -DE/DX = 0.0 ! ! R5 R(2,3) 1.319 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,18) 1.1931 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4733 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3575 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4714 -DE/DX = 0.0 ! ! R11 R(5,14) 1.5483 -DE/DX = 0.0 ! ! R12 R(5,17) 1.1086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3598 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0857 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4077 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0818 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4109 -DE/DX = 0.0 ! ! R18 R(8,11) 1.086 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1978 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1988 -DE/DX = 0.0 ! ! A1 A(2,1,19) 105.3681 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3569 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.9671 -DE/DX = 0.0 ! ! A4 A(19,1,20) 111.4192 -DE/DX = 0.0 ! ! A5 A(19,1,21) 111.3694 -DE/DX = 0.0 ! ! A6 A(20,1,21) 110.2108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.252 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.8091 -DE/DX = 0.0 ! ! A9 A(2,3,18) 127.8688 -DE/DX = 0.0 ! ! A10 A(4,3,18) 121.3091 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1733 -DE/DX = 0.0 ! ! A12 A(3,4,9) 119.563 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.1596 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.4535 -DE/DX = 0.0 ! ! A15 A(4,5,14) 113.6705 -DE/DX = 0.0 ! ! A16 A(4,5,17) 106.3283 -DE/DX = 0.0 ! ! A17 A(6,5,14) 108.6738 -DE/DX = 0.0 ! ! A18 A(6,5,17) 106.6148 -DE/DX = 0.0 ! ! A19 A(14,5,17) 102.7908 -DE/DX = 0.0 ! ! A20 A(5,6,7) 120.5237 -DE/DX = 0.0 ! ! A21 A(5,6,13) 117.0339 -DE/DX = 0.0 ! ! A22 A(7,6,13) 122.4407 -DE/DX = 0.0 ! ! A23 A(6,7,8) 118.8613 -DE/DX = 0.0 ! ! A24 A(6,7,12) 120.9922 -DE/DX = 0.0 ! ! A25 A(8,7,12) 120.0559 -DE/DX = 0.0 ! ! A26 A(7,8,9) 123.3181 -DE/DX = 0.0 ! ! A27 A(7,8,11) 118.4481 -DE/DX = 0.0 ! ! A28 A(9,8,11) 118.2241 -DE/DX = 0.0 ! ! A29 A(4,9,8) 119.3137 -DE/DX = 0.0 ! ! A30 A(4,9,10) 119.5657 -DE/DX = 0.0 ! ! A31 A(8,9,10) 121.1145 -DE/DX = 0.0 ! ! A32 A(5,14,15) 114.6546 -DE/DX = 0.0 ! ! A33 A(5,14,16) 116.2834 -DE/DX = 0.0 ! ! A34 A(15,14,16) 129.03 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.3202 -DE/DX = 0.0 ! ! D2 D(20,1,2,3) -59.4537 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 61.0728 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.3199 -DE/DX = 0.0 ! ! D5 D(1,2,3,18) 2.9968 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 18.8787 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -157.4174 -DE/DX = 0.0 ! ! D8 D(18,3,4,5) -162.3378 -DE/DX = 0.0 ! ! D9 D(18,3,4,9) 21.3661 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 177.9889 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 49.5487 -DE/DX = 0.0 ! ! D12 D(3,4,5,17) -62.804 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -5.7372 -DE/DX = 0.0 ! ! D14 D(9,4,5,14) -134.1775 -DE/DX = 0.0 ! ! D15 D(9,4,5,17) 113.4698 -DE/DX = 0.0 ! ! D16 D(3,4,9,8) 178.9011 -DE/DX = 0.0 ! ! D17 D(3,4,9,10) -1.9838 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) 2.6045 -DE/DX = 0.0 ! ! D19 D(5,4,9,10) -178.2804 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 7.2616 -DE/DX = 0.0 ! ! D21 D(4,5,6,13) -173.1901 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 138.0415 -DE/DX = 0.0 ! ! D23 D(14,5,6,13) -42.4102 -DE/DX = 0.0 ! ! D24 D(17,5,6,7) -111.7934 -DE/DX = 0.0 ! ! D25 D(17,5,6,13) 67.7549 -DE/DX = 0.0 ! ! D26 D(4,5,14,15) -167.5296 -DE/DX = 0.0 ! ! D27 D(4,5,14,16) 14.3407 -DE/DX = 0.0 ! ! D28 D(6,5,14,15) 59.6657 -DE/DX = 0.0 ! ! D29 D(6,5,14,16) -118.464 -DE/DX = 0.0 ! ! D30 D(17,5,14,15) -53.0547 -DE/DX = 0.0 ! ! D31 D(17,5,14,16) 128.8156 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -5.522 -DE/DX = 0.0 ! ! D33 D(5,6,7,12) 177.937 -DE/DX = 0.0 ! ! D34 D(13,6,7,8) 174.9547 -DE/DX = 0.0 ! ! D35 D(13,6,7,12) -1.5862 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 2.21 -DE/DX = 0.0 ! ! D37 D(6,7,8,11) -176.6359 -DE/DX = 0.0 ! ! D38 D(12,7,8,9) 178.7841 -DE/DX = 0.0 ! ! D39 D(12,7,8,11) -0.0617 -DE/DX = 0.0 ! ! D40 D(7,8,9,4) -0.7162 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -179.8172 -DE/DX = 0.0 ! ! D42 D(11,8,9,4) 178.1321 -DE/DX = 0.0 ! ! 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A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 4 hours 36 minutes 10.9 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 13:08:26 2017.