Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124366/Gau-13607.inp" -scrdir="/scratch/webmo-13362/124366/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13608. 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. m,p-dinitromethyl benzoate ------------------------------ Symbolic Z-matrix: Charge = 0 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 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 N 6 B14 7 A13 8 D12 0 O 15 B15 6 A14 7 D13 0 O 15 B16 6 A15 7 D14 0 H 5 B17 6 A16 7 D15 0 O 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.43719 B2 1.34218 B3 1.48638 B4 1.39573 B5 1.3808 B6 1.39235 B7 1.38608 B8 1.3966 B9 1.07557 B10 1.07622 B11 1.47556 B12 1.2162 B13 1.21627 B14 1.47732 B15 1.21687 B16 1.21542 B17 1.07805 B18 1.20512 B19 1.0826 B20 1.08469 B21 1.08474 A1 116.04369 A2 111.32154 A3 117.04803 A4 119.68807 A5 120.28113 A6 120.35733 A7 119.98586 A8 119.72506 A9 121.31995 A10 122.094 A11 116.11442 A12 116.64194 A13 122.1488 A14 116.50862 A15 116.37582 A16 120.29808 A17 123.38394 A18 105.74921 A19 110.49428 A20 110.49951 D1 179.97009 D2 -179.81045 D3 -179.50041 D4 -0.63749 D5 0.77223 D6 0.21545 D7 179.8603 D8 179.47517 D9 -175.0835 D10 -141.88893 D11 41.56856 D12 -174.96025 D13 41.78931 D14 -139.55644 D15 179.9714 D16 0.17725 D17 -179.81102 D18 -59.97964 D19 60.37618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4372 estimate D2E/DX2 ! ! R2 R(1,20) 1.0826 estimate D2E/DX2 ! ! R3 R(1,21) 1.0847 estimate D2E/DX2 ! ! R4 R(1,22) 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.3422 estimate D2E/DX2 ! ! R6 R(3,4) 1.4864 estimate D2E/DX2 ! ! R7 R(3,19) 1.2051 estimate D2E/DX2 ! ! R8 R(4,5) 1.3957 estimate D2E/DX2 ! ! R9 R(4,9) 1.3966 estimate D2E/DX2 ! ! R10 R(5,6) 1.3808 estimate D2E/DX2 ! ! R11 R(5,18) 1.0781 estimate D2E/DX2 ! ! R12 R(6,7) 1.3924 estimate D2E/DX2 ! ! R13 R(6,15) 1.4773 estimate D2E/DX2 ! ! R14 R(7,8) 1.3861 estimate D2E/DX2 ! ! R15 R(7,12) 1.4756 estimate D2E/DX2 ! ! R16 R(8,9) 1.3895 estimate D2E/DX2 ! ! R17 R(8,11) 1.0762 estimate D2E/DX2 ! ! R18 R(9,10) 1.0756 estimate D2E/DX2 ! ! R19 R(12,13) 1.2162 estimate D2E/DX2 ! ! R20 R(12,14) 1.2163 estimate D2E/DX2 ! ! R21 R(15,16) 1.2169 estimate D2E/DX2 ! ! R22 R(15,17) 1.2154 estimate D2E/DX2 ! ! A1 A(2,1,20) 105.7492 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.4943 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.4995 estimate D2E/DX2 ! ! A4 A(20,1,21) 110.6979 estimate D2E/DX2 ! ! A5 A(20,1,22) 110.68 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.7111 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.0437 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.3215 estimate D2E/DX2 ! ! A9 A(2,3,19) 125.2945 estimate D2E/DX2 ! ! A10 A(4,3,19) 123.3839 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.048 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.9655 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.9859 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.6881 estimate D2E/DX2 ! ! A15 A(4,5,18) 120.0111 estimate D2E/DX2 ! ! A16 A(6,5,18) 120.2981 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.2811 estimate D2E/DX2 ! ! A18 A(5,6,15) 117.4391 estimate D2E/DX2 ! ! A19 A(7,6,15) 122.1488 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.3573 estimate D2E/DX2 ! ! A21 A(6,7,12) 122.094 estimate D2E/DX2 ! ! A22 A(8,7,12) 117.4252 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.6719 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.0057 estimate D2E/DX2 ! ! A25 A(9,8,11) 121.3199 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.0118 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.7251 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.2627 estimate D2E/DX2 ! ! A29 A(7,12,13) 116.1144 estimate D2E/DX2 ! ! A30 A(7,12,14) 116.6419 estimate D2E/DX2 ! ! A31 A(13,12,14) 127.1386 estimate D2E/DX2 ! ! A32 A(6,15,16) 116.5086 estimate D2E/DX2 ! ! A33 A(6,15,17) 116.3758 estimate D2E/DX2 ! ! A34 A(16,15,17) 127.0997 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.811 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -59.9796 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 60.3762 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.9701 estimate D2E/DX2 ! ! D5 D(1,2,3,19) -0.0173 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8104 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.4829 estimate D2E/DX2 ! ! D8 D(19,3,4,5) 0.1772 estimate D2E/DX2 ! ! D9 D(19,3,4,9) -179.5294 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -179.5004 estimate D2E/DX2 ! ! D11 D(3,4,5,18) -0.1075 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.2155 estimate D2E/DX2 ! ! D13 D(9,4,5,18) 179.6083 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 179.7758 estimate D2E/DX2 ! ! D15 D(3,4,9,10) -0.4413 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0774 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 179.8603 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.6375 estimate D2E/DX2 ! ! D19 D(4,5,6,15) 175.2917 estimate D2E/DX2 ! ! D20 D(18,5,6,7) 179.9714 estimate D2E/DX2 ! ! D21 D(18,5,6,15) -4.0994 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.7722 estimate D2E/DX2 ! ! D23 D(5,6,7,12) -175.0835 estimate D2E/DX2 ! ! D24 D(15,6,7,8) -174.9603 estimate D2E/DX2 ! ! D25 D(15,6,7,12) 9.184 estimate D2E/DX2 ! ! D26 D(5,6,15,16) -134.0585 estimate D2E/DX2 ! ! D27 D(5,6,15,17) 44.5958 estimate D2E/DX2 ! ! D28 D(7,6,15,16) 41.7893 estimate D2E/DX2 ! ! D29 D(7,6,15,17) -139.5564 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -0.474 estimate D2E/DX2 ! ! D31 D(6,7,8,11) -179.9106 estimate D2E/DX2 ! ! D32 D(12,7,8,9) 175.5708 estimate D2E/DX2 ! ! D33 D(12,7,8,11) -3.8658 estimate D2E/DX2 ! ! D34 D(6,7,12,13) -141.8889 estimate D2E/DX2 ! ! D35 D(6,7,12,14) 41.5686 estimate D2E/DX2 ! ! D36 D(8,7,12,13) 42.1397 estimate D2E/DX2 ! ! D37 D(8,7,12,14) -134.4028 estimate D2E/DX2 ! ! D38 D(7,8,9,4) 0.0519 estimate D2E/DX2 ! ! D39 D(7,8,9,10) -179.7298 estimate D2E/DX2 ! ! D40 D(11,8,9,4) 179.4752 estimate D2E/DX2 ! ! D41 D(11,8,9,10) -0.3065 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 107 maximum allowed number of steps= 132. 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 1.437195 3 6 0 1.205892 0.000000 2.026486 4 6 0 1.083527 0.000723 3.507822 5 6 0 2.270126 0.004908 4.242691 6 6 0 2.220015 -0.004682 5.622547 7 6 0 0.992953 -0.005092 6.280546 8 6 0 -0.189611 -0.012004 5.557561 9 6 0 -0.146760 -0.008561 4.168723 10 1 0 -1.058598 -0.009479 3.598275 11 1 0 -1.125813 -0.010711 6.088383 12 7 0 0.890979 0.092006 7.749368 13 8 0 0.022363 -0.580478 8.271302 14 8 0 1.637408 0.880885 8.296933 15 7 0 3.501937 -0.107342 6.349613 16 8 0 3.542878 -0.904028 7.268520 17 8 0 4.408395 0.595584 5.947786 18 1 0 3.220052 0.005692 3.732946 19 8 0 2.263347 -0.000297 1.448463 20 1 0 -1.041949 0.003437 -0.293846 21 1 0 0.508333 0.879736 -0.379766 22 1 0 0.502237 -0.883242 -0.379876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437195 0.000000 3 C 2.358139 1.342177 0.000000 4 C 3.671355 2.336991 1.486381 0.000000 5 C 4.811852 3.608920 2.458492 1.395732 0.000000 6 C 6.044959 4.737686 3.736325 2.400770 1.380799 7 C 6.358556 4.944091 4.259389 2.774209 2.405021 8 C 5.560807 4.124744 3.796849 2.412980 2.789171 9 C 4.171315 2.735482 2.533559 1.396597 2.418056 10 H 3.750773 2.406447 2.756542 2.144058 3.390558 11 H 6.191606 4.785512 4.683585 3.397147 3.865129 12 N 7.800962 6.375409 5.732278 4.246895 3.769140 13 O 8.291676 6.858751 6.382430 4.914733 4.650249 14 O 8.502715 7.107255 6.346705 4.900720 4.195777 15 N 7.252080 6.033816 4.896200 3.733117 2.443170 16 O 8.136378 6.882849 5.810138 4.583649 3.406128 17 O 7.427303 6.335149 5.097779 4.166778 2.797936 18 H 4.929873 3.954648 2.639863 2.148358 1.078054 19 O 2.687151 2.263375 1.205123 2.373381 2.794241 20 H 1.082596 2.020438 3.230594 4.355495 5.616940 21 H 1.084694 2.081751 2.655292 4.027016 5.023580 22 H 1.084741 2.081851 2.658162 4.029080 5.028157 6 7 8 9 10 6 C 0.000000 7 C 1.392352 0.000000 8 C 2.410514 1.386079 0.000000 9 C 2.777633 2.399741 1.389503 0.000000 10 H 3.853182 3.376901 2.143349 1.075575 0.000000 11 H 3.378107 2.127470 1.076219 2.154911 2.491016 12 N 2.509792 1.475556 2.445917 3.729348 4.587235 13 O 3.489572 2.288279 2.780734 4.145702 4.830289 14 O 2.876804 2.294797 3.411658 4.584374 5.489862 15 N 1.477324 2.512016 3.776766 4.251944 5.327093 16 O 2.295216 2.878593 4.201734 4.901432 5.953529 17 O 2.292402 3.483789 4.654364 4.927423 5.981164 18 H 2.137937 3.383837 3.867213 3.394927 4.280796 19 O 4.174312 4.996294 4.785585 3.634350 3.956905 20 H 6.756048 6.882117 5.913179 4.551487 3.892178 21 H 6.303953 6.736285 6.044351 4.680489 4.367011 22 H 6.304896 6.735961 6.040767 4.677180 4.361806 11 12 13 14 15 11 H 0.000000 12 N 2.614741 0.000000 13 O 2.531418 1.216200 0.000000 14 O 3.648017 1.216271 2.178213 0.000000 15 N 4.636124 2.969201 4.003021 2.871431 0.000000 16 O 4.897695 2.873303 3.674817 2.806130 1.216871 17 O 5.569095 3.983906 5.100894 3.643934 1.215417 18 H 4.943166 4.643671 5.582605 4.909247 2.634233 19 O 5.745901 6.449289 7.204842 6.933241 5.056366 20 H 6.382796 8.272687 8.650750 9.041590 8.049517 21 H 6.730549 8.176170 8.786886 8.749853 7.431052 22 H 6.726829 8.196758 8.669764 8.926800 7.408525 16 17 18 19 20 16 O 0.000000 17 O 2.177681 0.000000 18 H 3.664982 2.581793 0.000000 19 O 6.027189 5.019983 2.476728 0.000000 20 H 8.890080 8.307519 5.863421 3.736393 0.000000 21 H 8.419416 7.438357 5.003176 2.682714 1.782879 22 H 8.230668 7.581841 5.009194 2.687735 1.782725 21 22 21 H 0.000000 22 H 1.762988 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.037446 -0.428578 -0.002527 2 8 0 3.632335 -0.730317 -0.014573 3 6 0 2.802838 0.324481 0.013261 4 6 0 1.380282 -0.106092 -0.003203 5 6 0 0.412521 0.899406 0.018703 6 6 0 -0.926027 0.560460 0.015362 7 6 0 -1.311529 -0.776908 -0.023092 8 6 0 -0.356241 -1.781035 -0.042262 9 6 0 0.992598 -1.447473 -0.032899 10 1 0 1.741889 -2.218874 -0.051981 11 1 0 -0.678512 -2.807396 -0.073448 12 7 0 -2.725895 -1.182196 -0.135233 13 8 0 -3.055350 -2.159728 0.508997 14 8 0 -3.416102 -0.545320 -0.908097 15 7 0 -1.906452 1.657728 0.146726 16 8 0 -2.815428 1.482244 0.936500 17 8 0 -1.702298 2.647890 -0.527913 18 1 0 0.711307 1.934813 0.048008 19 8 0 3.145783 1.479281 0.047142 20 1 0 5.543657 -1.385086 -0.031817 21 1 0 5.304119 0.172873 -0.864909 22 1 0 5.301125 0.116990 0.897191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0699379 0.3101051 0.2494515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1086.7997888124 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.23D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.18D-07 NBFU= 467 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) = -869.046205505 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70598 -19.69214 -19.69173 -19.68946 -19.68907 Alpha occ. eigenvalues -- -19.64992 -15.03172 -15.02919 -10.71237 -10.66052 Alpha occ. eigenvalues -- -10.65691 -10.61706 -10.61484 -10.61116 -10.61091 Alpha occ. eigenvalues -- -10.60862 -1.39969 -1.39334 -1.27081 -1.21640 Alpha occ. eigenvalues -- -1.21189 -1.17985 -1.05281 -0.96193 -0.94592 Alpha occ. eigenvalues -- -0.87660 -0.85307 -0.81041 -0.75257 -0.73963 Alpha occ. eigenvalues -- -0.69563 -0.68698 -0.66686 -0.65740 -0.64470 Alpha occ. eigenvalues -- -0.63818 -0.63074 -0.62569 -0.60149 -0.60000 Alpha occ. eigenvalues -- -0.57147 -0.56610 -0.55024 -0.52153 -0.51266 Alpha occ. eigenvalues -- -0.49319 -0.49080 -0.46481 -0.42228 -0.41978 Alpha occ. eigenvalues -- -0.41952 -0.41277 -0.41137 -0.41072 -0.39720 Alpha occ. eigenvalues -- -0.39504 -0.37005 -0.36796 Alpha virt. eigenvalues -- -0.09290 -0.06237 -0.03196 -0.01701 -0.00760 Alpha virt. eigenvalues -- 0.00927 0.01831 0.02461 0.02748 0.03700 Alpha virt. eigenvalues -- 0.04470 0.05175 0.05568 0.05987 0.06826 Alpha virt. eigenvalues -- 0.07424 0.07903 0.08874 0.09186 0.10497 Alpha virt. eigenvalues -- 0.11205 0.11617 0.12117 0.12571 0.12886 Alpha virt. eigenvalues -- 0.13260 0.14287 0.14608 0.14736 0.15563 Alpha virt. eigenvalues -- 0.15992 0.16548 0.17339 0.17664 0.18015 Alpha virt. eigenvalues -- 0.18465 0.18802 0.19335 0.20053 0.20310 Alpha virt. eigenvalues -- 0.20795 0.21084 0.21323 0.21836 0.22163 Alpha virt. eigenvalues -- 0.22812 0.23602 0.23682 0.24699 0.24921 Alpha virt. eigenvalues -- 0.25496 0.26113 0.26313 0.27231 0.27676 Alpha virt. eigenvalues -- 0.28053 0.28581 0.29612 0.29887 0.30163 Alpha virt. eigenvalues -- 0.30718 0.30952 0.31909 0.32286 0.32591 Alpha virt. eigenvalues -- 0.33432 0.34195 0.34555 0.34778 0.35529 Alpha virt. eigenvalues -- 0.36035 0.36174 0.36445 0.37575 0.38014 Alpha virt. eigenvalues -- 0.38275 0.40098 0.40376 0.41480 0.42358 Alpha virt. eigenvalues -- 0.43690 0.43985 0.44382 0.44515 0.45652 Alpha virt. eigenvalues -- 0.46746 0.47953 0.49591 0.50330 0.51119 Alpha virt. eigenvalues -- 0.52481 0.53005 0.53302 0.54336 0.54855 Alpha virt. eigenvalues -- 0.56554 0.57193 0.57508 0.58497 0.59943 Alpha virt. eigenvalues -- 0.60370 0.61050 0.61578 0.63123 0.64331 Alpha virt. eigenvalues -- 0.64869 0.65056 0.66360 0.66880 0.67424 Alpha virt. eigenvalues -- 0.68265 0.69133 0.69997 0.70644 0.71403 Alpha virt. eigenvalues -- 0.73212 0.74296 0.74707 0.74796 0.76477 Alpha virt. eigenvalues -- 0.77462 0.78837 0.80427 0.81292 0.81602 Alpha virt. eigenvalues -- 0.83047 0.84254 0.84959 0.85779 0.86671 Alpha virt. eigenvalues -- 0.88010 0.90066 0.90560 0.91009 0.91970 Alpha virt. eigenvalues -- 0.92803 0.93085 0.94859 0.96232 0.98101 Alpha virt. eigenvalues -- 0.98451 1.00945 1.02429 1.02981 1.03729 Alpha virt. eigenvalues -- 1.04673 1.06645 1.07456 1.08471 1.10233 Alpha virt. eigenvalues -- 1.10982 1.11415 1.12474 1.13238 1.13893 Alpha virt. eigenvalues -- 1.14513 1.15183 1.15692 1.16825 1.17406 Alpha virt. eigenvalues -- 1.18679 1.19240 1.19856 1.21022 1.21808 Alpha virt. eigenvalues -- 1.22585 1.22849 1.23320 1.24108 1.25533 Alpha virt. eigenvalues -- 1.26008 1.27034 1.28109 1.29583 1.30324 Alpha virt. eigenvalues -- 1.32064 1.32429 1.33796 1.35829 1.35974 Alpha virt. eigenvalues -- 1.37680 1.39231 1.40634 1.42565 1.43707 Alpha virt. eigenvalues -- 1.45448 1.47227 1.47417 1.49869 1.51121 Alpha virt. eigenvalues -- 1.52828 1.55472 1.56459 1.57638 1.60836 Alpha virt. eigenvalues -- 1.61162 1.61637 1.62989 1.63535 1.65210 Alpha virt. eigenvalues -- 1.66741 1.67556 1.68597 1.68890 1.72862 Alpha virt. eigenvalues -- 1.74015 1.75089 1.75547 1.77569 1.77618 Alpha virt. eigenvalues -- 1.80189 1.80355 1.82430 1.82687 1.83050 Alpha virt. eigenvalues -- 1.86345 1.88414 1.89385 1.90109 1.91200 Alpha virt. eigenvalues -- 1.92446 1.94992 1.96040 1.98311 1.99844 Alpha virt. eigenvalues -- 2.02022 2.03283 2.04541 2.08818 2.11247 Alpha virt. eigenvalues -- 2.13159 2.16816 2.17773 2.18259 2.20263 Alpha virt. eigenvalues -- 2.25658 2.27723 2.30991 2.33204 2.34609 Alpha virt. eigenvalues -- 2.36548 2.38062 2.39940 2.44674 2.47420 Alpha virt. eigenvalues -- 2.51741 2.53156 2.54721 2.55993 2.57677 Alpha virt. eigenvalues -- 2.61461 2.62025 2.64090 2.65666 2.66464 Alpha virt. eigenvalues -- 2.68401 2.70460 2.70855 2.73219 2.75031 Alpha virt. eigenvalues -- 2.75574 2.77449 2.80877 2.81440 2.90142 Alpha virt. eigenvalues -- 2.91645 2.95718 2.97436 3.00326 3.00867 Alpha virt. eigenvalues -- 3.04244 3.10030 3.12346 3.12977 3.13663 Alpha virt. eigenvalues -- 3.15486 3.17544 3.19119 3.20935 3.24268 Alpha virt. eigenvalues -- 3.25146 3.27525 3.28056 3.32475 3.33773 Alpha virt. eigenvalues -- 3.36875 3.37856 3.40369 3.40744 3.42370 Alpha virt. eigenvalues -- 3.43330 3.44133 3.47061 3.48319 3.50046 Alpha virt. eigenvalues -- 3.51840 3.54133 3.54711 3.56333 3.58027 Alpha virt. eigenvalues -- 3.60172 3.60848 3.62626 3.63894 3.66803 Alpha virt. eigenvalues -- 3.68751 3.69098 3.74270 3.80545 3.82030 Alpha virt. eigenvalues -- 3.86119 3.87513 3.88653 3.89097 3.91664 Alpha virt. eigenvalues -- 3.95599 3.97614 4.01085 4.03302 4.07173 Alpha virt. eigenvalues -- 4.11486 4.14064 4.15633 4.19098 4.25811 Alpha virt. eigenvalues -- 4.30555 4.33397 4.46023 4.49221 4.58038 Alpha virt. eigenvalues -- 4.63867 4.71821 4.75488 4.78866 4.83300 Alpha virt. eigenvalues -- 4.83550 4.88321 4.90552 5.01304 5.02770 Alpha virt. eigenvalues -- 5.03487 5.06658 5.08527 5.10605 5.12464 Alpha virt. eigenvalues -- 5.13596 5.15251 5.15545 5.17478 5.23517 Alpha virt. eigenvalues -- 5.28651 5.39864 5.40441 5.43766 5.44508 Alpha virt. eigenvalues -- 5.46867 5.54604 5.90874 6.01047 6.03850 Alpha virt. eigenvalues -- 6.18957 6.39203 6.39850 6.74151 6.74524 Alpha virt. eigenvalues -- 6.75105 6.78096 6.78311 6.78952 6.79158 Alpha virt. eigenvalues -- 6.82324 6.82738 6.87393 6.90027 6.92153 Alpha virt. eigenvalues -- 6.93980 6.95659 6.96640 6.97337 7.02055 Alpha virt. eigenvalues -- 7.03374 7.04073 7.07988 7.10820 7.13341 Alpha virt. eigenvalues -- 7.19405 7.22950 7.23602 7.24132 7.25286 Alpha virt. eigenvalues -- 7.25424 7.40538 7.47453 23.72620 24.01169 Alpha virt. eigenvalues -- 24.06939 24.07486 24.12960 24.19646 24.22350 Alpha virt. eigenvalues -- 24.26824 35.59432 35.68184 50.03068 50.03388 Alpha virt. eigenvalues -- 50.07589 50.09408 50.13044 50.15159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055379 0.158004 0.084100 -0.209081 -0.089322 -0.003255 2 O 0.158004 8.332419 0.012052 0.009904 -0.104949 -0.033614 3 C 0.084100 0.012052 8.406029 -2.002463 -0.604389 -0.305467 4 C -0.209081 0.009904 -2.002463 12.459082 1.306498 -4.293415 5 C -0.089322 -0.104949 -0.604389 1.306498 18.037862 2.809177 6 C -0.003255 -0.033614 -0.305467 -4.293415 2.809177 24.931427 7 C -0.000709 0.010366 -0.530688 -2.781946 -11.322215 -7.139373 8 C -0.011340 0.040661 0.628155 1.373945 -2.064776 -8.675281 9 C 0.019025 0.086965 -0.747218 -0.110399 -2.306739 -1.054315 10 H 0.001303 0.004688 0.027434 -0.026030 -0.000804 -0.008058 11 H 0.000090 0.000269 0.004652 0.002481 -0.011195 0.007717 12 N -0.000033 -0.000025 -0.005110 -0.085176 0.125193 0.129688 13 O 0.000025 0.000017 0.008672 0.047532 0.001524 0.139724 14 O 0.000008 0.000003 0.003887 0.028618 -0.063134 -0.277998 15 N -0.000298 0.000008 -0.044290 -0.139752 0.042531 -0.263496 16 O -0.000031 0.000006 0.000314 0.069066 0.236466 0.200821 17 O 0.000271 0.000043 0.058639 0.105543 -0.222525 -0.065491 18 H 0.000611 0.001166 -0.008814 0.054349 0.366320 -0.098231 19 O -0.014733 -0.089440 0.435951 -0.303369 0.134382 0.106014 20 H 0.395145 -0.057498 0.005208 0.034440 0.008945 0.000389 21 H 0.429641 -0.037036 -0.001484 0.001708 -0.009095 -0.000674 22 H 0.428125 -0.036829 -0.000390 0.001232 -0.009494 -0.001049 7 8 9 10 11 12 1 C -0.000709 -0.011340 0.019025 0.001303 0.000090 -0.000033 2 O 0.010366 0.040661 0.086965 0.004688 0.000269 -0.000025 3 C -0.530688 0.628155 -0.747218 0.027434 0.004652 -0.005110 4 C -2.781946 1.373945 -0.110399 -0.026030 0.002481 -0.085176 5 C -11.322215 -2.064776 -2.306739 -0.000804 -0.011195 0.125193 6 C -7.139373 -8.675281 -1.054315 -0.008058 0.007717 0.129688 7 C 30.107559 -2.572298 0.363015 0.005072 -0.004102 -0.259620 8 C -2.572298 27.190646 -10.232386 0.030369 0.285700 -0.092807 9 C 0.363015 -10.232386 20.146680 0.319643 0.066636 0.014617 10 H 0.005072 0.030369 0.319643 0.478827 -0.003392 -0.000491 11 H -0.004102 0.285700 0.066636 -0.003392 0.475246 -0.000985 12 N -0.259620 -0.092807 0.014617 -0.000491 -0.000985 6.601682 13 O 0.094824 -0.343255 0.085043 0.000044 0.008117 0.211676 14 O 0.092214 0.264629 -0.007206 0.000067 -0.000765 0.288805 15 N 0.067479 0.192400 -0.020705 0.000194 -0.000073 -0.026495 16 O -0.410526 -0.070301 0.011359 -0.000025 0.000020 0.013168 17 O 0.196799 -0.030501 -0.008397 -0.000006 0.000086 0.021517 18 H 0.022554 -0.013658 0.026237 -0.000172 0.000048 -0.000189 19 O 0.016240 0.052298 -0.138174 0.000522 -0.000032 0.000003 20 H -0.000099 0.000334 -0.015229 0.000101 -0.000001 0.000000 21 H 0.000119 -0.001518 0.005849 -0.000047 0.000000 0.000000 22 H 0.000084 -0.001179 0.007057 -0.000040 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000025 0.000008 -0.000298 -0.000031 0.000271 0.000611 2 O 0.000017 0.000003 0.000008 0.000006 0.000043 0.001166 3 C 0.008672 0.003887 -0.044290 0.000314 0.058639 -0.008814 4 C 0.047532 0.028618 -0.139752 0.069066 0.105543 0.054349 5 C 0.001524 -0.063134 0.042531 0.236466 -0.222525 0.366320 6 C 0.139724 -0.277998 -0.263496 0.200821 -0.065491 -0.098231 7 C 0.094824 0.092214 0.067479 -0.410526 0.196799 0.022554 8 C -0.343255 0.264629 0.192400 -0.070301 -0.030501 -0.013658 9 C 0.085043 -0.007206 -0.020705 0.011359 -0.008397 0.026237 10 H 0.000044 0.000067 0.000194 -0.000025 -0.000006 -0.000172 11 H 0.008117 -0.000765 -0.000073 0.000020 0.000086 0.000048 12 N 0.211676 0.288805 -0.026495 0.013168 0.021517 -0.000189 13 O 7.882320 -0.037676 0.022741 -0.017829 0.000984 0.000053 14 O -0.037676 7.837265 0.008399 0.004266 -0.018656 -0.000015 15 N 0.022741 0.008399 6.612587 0.275923 0.223232 -0.000810 16 O -0.017829 0.004266 0.275923 7.849762 -0.035840 -0.000501 17 O 0.000984 -0.018656 0.223232 -0.035840 7.853986 0.009358 18 H 0.000053 -0.000015 -0.000810 -0.000501 0.009358 0.428440 19 O -0.000001 -0.000003 0.000247 -0.000034 -0.000341 0.008074 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000004 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000010 22 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000007 19 20 21 22 1 C -0.014733 0.395145 0.429641 0.428125 2 O -0.089440 -0.057498 -0.037036 -0.036829 3 C 0.435951 0.005208 -0.001484 -0.000390 4 C -0.303369 0.034440 0.001708 0.001232 5 C 0.134382 0.008945 -0.009095 -0.009494 6 C 0.106014 0.000389 -0.000674 -0.001049 7 C 0.016240 -0.000099 0.000119 0.000084 8 C 0.052298 0.000334 -0.001518 -0.001179 9 C -0.138174 -0.015229 0.005849 0.007057 10 H 0.000522 0.000101 -0.000047 -0.000040 11 H -0.000032 -0.000001 0.000000 0.000000 12 N 0.000003 0.000000 0.000000 0.000000 13 O -0.000001 0.000000 0.000000 0.000000 14 O -0.000003 0.000000 0.000000 0.000000 15 N 0.000247 0.000001 -0.000001 -0.000002 16 O -0.000034 0.000000 0.000000 0.000000 17 O -0.000341 0.000000 0.000000 0.000000 18 H 0.008074 -0.000004 0.000010 0.000007 19 O 8.250132 0.003521 -0.006701 -0.006825 20 H 0.003521 0.504923 -0.022857 -0.022870 21 H -0.006701 -0.022857 0.496713 -0.031331 22 H -0.006825 -0.022870 -0.031331 0.497124 Mulliken charges: 1 1 C -0.242925 2 O -0.297179 3 C 0.575221 4 C 0.457233 5 C -0.260258 6 C -0.105238 7 C 0.045250 8 C 0.050163 9 C -0.511359 10 H 0.170804 11 H 0.169483 12 N 0.064583 13 O -0.104535 14 O -0.122710 15 N 0.050179 16 O -0.126084 17 O -0.088699 18 H 0.205165 19 O -0.447730 20 H 0.165551 21 H 0.176705 22 H 0.176380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275711 2 O -0.297179 3 C 0.575221 4 C 0.457233 5 C -0.055093 6 C -0.105238 7 C 0.045250 8 C 0.219646 9 C -0.340554 12 N 0.064583 13 O -0.104535 14 O -0.122710 15 N 0.050179 16 O -0.126084 17 O -0.088699 19 O -0.447730 Electronic spatial extent (au): = 4094.2225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9626 Y= -3.6693 Z= -0.0929 Tot= 7.8709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5341 YY= -95.4580 ZZ= -92.0345 XY= -5.8785 XZ= 0.5603 YZ= 2.4109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1415 YY= -1.7825 ZZ= 1.6410 XY= -5.8785 XZ= 0.5603 YZ= 2.4109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 155.0257 YYY= -23.6527 ZZZ= 0.2052 XYY= 12.1029 XXY= -20.6431 XXZ= -2.1496 XZZ= 3.5930 YZZ= 3.8663 YYZ= -1.2281 XYZ= -2.9689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3432.8206 YYYY= -1096.0859 ZZZZ= -168.3347 XXXY= -148.8729 XXXZ= -4.7090 YYYX= -12.2124 YYYZ= 21.0586 ZZZX= 0.6968 ZZZY= -1.5101 XXYY= -915.5754 XXZZ= -666.8691 YYZZ= -214.6002 XXYZ= -2.3643 YYXZ= 9.0538 ZZXY= 7.3395 N-N= 1.086799788812D+03 E-N=-4.208482486462D+03 KE= 8.660723203263D+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 0.001791152 -0.000085471 0.004057978 2 8 0.006672755 0.000024734 -0.002979806 3 6 0.000660488 0.000049597 -0.009711282 4 6 0.000475838 0.000239466 0.013100248 5 6 -0.005557028 0.000349034 0.001918294 6 6 -0.002497470 -0.000523303 -0.000387569 7 6 0.001036535 -0.000679081 -0.004038964 8 6 0.006647414 -0.000054079 -0.001395267 9 6 0.009131867 -0.000233505 0.000266976 10 1 -0.003287832 0.000024827 -0.001791169 11 1 -0.002921547 -0.000018593 0.002416103 12 7 -0.000396829 0.003029994 0.003906405 13 8 0.009006424 0.006568819 -0.002140090 14 8 -0.007985168 -0.009896767 -0.004702373 15 7 0.001648309 0.001386628 0.005881769 16 8 0.000819055 0.008407699 -0.010228277 17 8 -0.007056357 -0.008558730 0.004351215 18 1 0.003001712 -0.000066841 -0.001324214 19 8 -0.011744532 -0.000049591 0.001714663 20 1 -0.001962830 0.000038594 0.000073620 21 1 0.001255015 0.003031257 0.000488709 22 1 0.001263027 -0.002984688 0.000523030 ------------------------------------------------------------------- Cartesian Forces: Max 0.013100248 RMS 0.004652653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013426482 RMS 0.003781569 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00669 0.00673 0.00692 0.00722 0.00946 Eigenvalues --- 0.01200 0.01465 0.01737 0.01772 0.01831 Eigenvalues --- 0.02154 0.02181 0.02223 0.02247 0.02251 Eigenvalues --- 0.02269 0.02457 0.10187 0.10604 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22374 0.23484 0.24574 0.24917 0.24954 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.33849 0.34878 Eigenvalues --- 0.35083 0.35428 0.35433 0.35682 0.36231 Eigenvalues --- 0.36455 0.36534 0.39973 0.42706 0.43156 Eigenvalues --- 0.46491 0.46832 0.47634 0.48503 0.56720 Eigenvalues --- 0.96783 0.97055 0.97087 0.97443 1.02290 RFO step: Lambda=-3.61057149D-03 EMin= 6.68929588D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04762502 RMS(Int)= 0.00318885 Iteration 2 RMS(Cart)= 0.00306982 RMS(Int)= 0.00168386 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00168384 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71590 -0.00515 0.00000 -0.01277 -0.01277 2.70313 R2 2.04581 0.00188 0.00000 0.00520 0.00520 2.05101 R3 2.04977 0.00287 0.00000 0.00801 0.00801 2.05778 R4 2.04986 0.00283 0.00000 0.00792 0.00792 2.05778 R5 2.53635 -0.00903 0.00000 -0.01581 -0.01581 2.52053 R6 2.80885 0.00563 0.00000 0.01646 0.01646 2.82532 R7 2.27735 -0.01113 0.00000 -0.01084 -0.01084 2.26651 R8 2.63755 -0.00426 0.00000 -0.00898 -0.00898 2.62857 R9 2.63919 -0.00600 0.00000 -0.01269 -0.01269 2.62650 R10 2.60933 -0.00381 0.00000 -0.00776 -0.00776 2.60157 R11 2.03723 0.00327 0.00000 0.00894 0.00894 2.04617 R12 2.63116 -0.00746 0.00000 -0.01596 -0.01596 2.61520 R13 2.79174 -0.00406 0.00000 -0.01153 -0.01153 2.78021 R14 2.61931 -0.00606 0.00000 -0.01267 -0.01267 2.60664 R15 2.78840 -0.00298 0.00000 -0.00842 -0.00842 2.77998 R16 2.62578 -0.00248 0.00000 -0.00514 -0.00515 2.62063 R17 2.03376 0.00373 0.00000 0.01014 0.01014 2.04390 R18 2.03254 0.00374 0.00000 0.01013 0.01013 2.04267 R19 2.29828 -0.01099 0.00000 -0.01128 -0.01128 2.28700 R20 2.29842 -0.01343 0.00000 -0.01378 -0.01378 2.28464 R21 2.29955 -0.01320 0.00000 -0.01359 -0.01359 2.28596 R22 2.29680 -0.01165 0.00000 -0.01191 -0.01191 2.28490 A1 1.84567 -0.00030 0.00000 -0.00187 -0.00189 1.84378 A2 1.92849 -0.00182 0.00000 -0.01113 -0.01117 1.91732 A3 1.92858 -0.00186 0.00000 -0.01132 -0.01135 1.91723 A4 1.93204 0.00093 0.00000 0.00559 0.00556 1.93760 A5 1.93173 0.00098 0.00000 0.00601 0.00599 1.93772 A6 1.89737 0.00196 0.00000 0.01206 0.01201 1.90937 A7 2.02534 -0.00781 0.00000 -0.03080 -0.03080 1.99454 A8 1.94293 0.00544 0.00000 0.02145 0.02145 1.96438 A9 2.18680 -0.00743 0.00000 -0.02928 -0.02928 2.15752 A10 2.15346 0.00199 0.00000 0.00783 0.00782 2.16128 A11 2.04287 0.00137 0.00000 0.00491 0.00491 2.04779 A12 2.14615 -0.00242 0.00000 -0.01003 -0.01003 2.13612 A13 2.09415 0.00106 0.00000 0.00510 0.00510 2.09925 A14 2.08895 -0.00210 0.00000 -0.00881 -0.00881 2.08014 A15 2.09459 0.00130 0.00000 0.00595 0.00595 2.10054 A16 2.09960 0.00079 0.00000 0.00285 0.00285 2.10244 A17 2.09930 0.00116 0.00000 0.00437 0.00438 2.10368 A18 2.04970 0.00256 0.00000 0.01017 0.01016 2.05986 A19 2.13190 -0.00373 0.00000 -0.01471 -0.01472 2.11718 A20 2.10063 0.00135 0.00000 0.00494 0.00494 2.10557 A21 2.13094 -0.00322 0.00000 -0.01266 -0.01266 2.11828 A22 2.04946 0.00186 0.00000 0.00747 0.00746 2.05692 A23 2.08867 -0.00155 0.00000 -0.00680 -0.00681 2.08186 A24 2.07704 0.00010 0.00000 -0.00073 -0.00073 2.07631 A25 2.11743 0.00145 0.00000 0.00754 0.00754 2.12498 A26 2.09460 0.00008 0.00000 0.00123 0.00122 2.09582 A27 2.08960 0.00019 0.00000 0.00080 0.00081 2.09040 A28 2.09898 -0.00027 0.00000 -0.00204 -0.00203 2.09695 A29 2.02658 0.00329 0.00000 0.01657 0.01085 2.03743 A30 2.03579 0.00002 0.00000 0.00366 -0.00205 2.03373 A31 2.21899 -0.00317 0.00000 -0.00891 -0.01467 2.20431 A32 2.03346 0.00015 0.00000 -0.00105 -0.00855 2.02491 A33 2.03114 0.00219 0.00000 0.00703 -0.00047 2.03067 A34 2.21831 -0.00239 0.00000 -0.01106 -0.01882 2.19949 D1 -3.13829 0.00001 0.00000 -0.00033 -0.00033 -3.13862 D2 -1.04684 -0.00004 0.00000 -0.00076 -0.00078 -1.04762 D3 1.05376 0.00001 0.00000 -0.00031 -0.00029 1.05347 D4 3.14107 0.00009 0.00000 0.00407 0.00403 -3.13809 D5 -0.00030 0.00000 0.00000 -0.00075 -0.00071 -0.00102 D6 -3.13828 -0.00007 0.00000 -0.00271 -0.00273 -3.14101 D7 0.00843 0.00001 0.00000 0.00051 0.00049 0.00891 D8 0.00309 0.00002 0.00000 0.00200 0.00202 0.00511 D9 -3.13338 0.00010 0.00000 0.00522 0.00523 -3.12815 D10 -3.13287 0.00003 0.00000 0.00136 0.00138 -3.13149 D11 -0.00188 -0.00003 0.00000 0.00042 0.00043 -0.00145 D12 0.00376 -0.00005 0.00000 -0.00181 -0.00181 0.00195 D13 3.13476 -0.00011 0.00000 -0.00274 -0.00276 3.13200 D14 3.13768 -0.00003 0.00000 -0.00142 -0.00140 3.13628 D15 -0.00770 -0.00008 0.00000 -0.00303 -0.00302 -0.01073 D16 0.00135 0.00005 0.00000 0.00189 0.00191 0.00326 D17 3.13915 -0.00001 0.00000 0.00028 0.00028 3.13944 D18 -0.01113 0.00006 0.00000 0.00224 0.00223 -0.00889 D19 3.05942 -0.00017 0.00000 -0.00109 -0.00112 3.05830 D20 3.14109 0.00012 0.00000 0.00316 0.00317 -3.13893 D21 -0.07155 -0.00011 0.00000 -0.00017 -0.00019 -0.07174 D22 0.01348 -0.00005 0.00000 -0.00273 -0.00274 0.01074 D23 -3.05578 -0.00003 0.00000 0.00112 0.00110 -3.05468 D24 -3.05363 -0.00009 0.00000 -0.00033 -0.00035 -3.05398 D25 0.16029 -0.00006 0.00000 0.00353 0.00350 0.16379 D26 -2.33976 0.00071 0.00000 0.06935 0.06845 -2.27132 D27 0.77834 -0.00151 0.00000 -0.14594 -0.14503 0.63331 D28 0.72936 0.00070 0.00000 0.06682 0.06591 0.79527 D29 -2.43572 -0.00153 0.00000 -0.14848 -0.14757 -2.58329 D30 -0.00827 0.00007 0.00000 0.00288 0.00288 -0.00539 D31 -3.14003 0.00007 0.00000 0.00156 0.00157 -3.13846 D32 3.06429 -0.00016 0.00000 -0.00161 -0.00165 3.06264 D33 -0.06747 -0.00017 0.00000 -0.00293 -0.00295 -0.07043 D34 -2.47643 0.00071 0.00000 0.06443 0.06408 -2.41235 D35 0.72551 -0.00130 0.00000 -0.12122 -0.12086 0.60465 D36 0.73548 0.00075 0.00000 0.06825 0.06789 0.80336 D37 -2.34577 -0.00126 0.00000 -0.11740 -0.11705 -2.46282 D38 0.00091 -0.00007 0.00000 -0.00245 -0.00245 -0.00154 D39 -3.13688 -0.00001 0.00000 -0.00084 -0.00082 -3.13770 D40 3.13243 -0.00007 0.00000 -0.00114 -0.00115 3.13128 D41 -0.00535 -0.00002 0.00000 0.00047 0.00047 -0.00488 Item Value Threshold Converged? Maximum Force 0.013426 0.000450 NO RMS Force 0.003782 0.000300 NO Maximum Displacement 0.154224 0.001800 NO RMS Displacement 0.048128 0.001200 NO Predicted change in Energy=-1.951148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039263 -0.013591 0.002002 2 8 0 -0.021087 -0.003241 1.431127 3 6 0 1.170487 0.011505 2.030276 4 6 0 1.062430 0.017079 3.521449 5 6 0 2.248690 0.033057 4.247639 6 6 0 2.193822 0.026540 5.623222 7 6 0 0.974755 0.014976 6.278156 8 6 0 -0.206057 -0.002966 5.565390 9 6 0 -0.161738 -0.002838 4.179319 10 1 0 -1.078587 -0.013138 3.606870 11 1 0 -1.143466 -0.008718 6.104886 12 7 0 0.891646 0.116890 7.743367 13 8 0 0.091823 -0.604781 8.294848 14 8 0 1.719020 0.813212 8.283935 15 7 0 3.461061 -0.064322 6.365079 16 8 0 3.509422 -0.906999 7.231612 17 8 0 4.406183 0.518276 5.886246 18 1 0 3.203149 0.039615 3.736375 19 8 0 2.212423 0.014885 1.436237 20 1 0 -0.992606 -0.021869 -0.334395 21 1 0 0.558532 0.875415 -0.352678 22 1 0 0.568547 -0.901932 -0.339291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430437 0.000000 3 C 2.322540 1.333808 0.000000 4 C 3.665286 2.354542 1.495094 0.000000 5 C 4.786354 3.617450 2.465702 1.390979 0.000000 6 C 6.020120 4.741346 3.735867 2.386962 1.376692 7 C 6.345555 4.948305 4.252389 2.758101 2.397131 8 C 5.568804 4.138398 3.793694 2.405651 2.786315 9 C 4.182164 2.751788 2.528520 1.389883 2.411663 10 H 3.774210 2.419144 2.746741 2.142933 3.388730 11 H 6.216435 4.806640 4.685855 3.397173 3.867536 12 N 7.789243 6.379018 5.720862 4.226549 3.750828 13 O 8.314058 6.890955 6.386563 4.910613 4.630207 14 O 8.490913 7.117271 6.328656 4.873008 4.144982 15 N 7.224958 6.039285 4.903366 3.721060 2.441900 16 O 8.068919 6.850321 5.776519 4.539493 3.373017 17 O 7.346918 6.302443 5.059156 4.126033 2.752316 18 H 4.894747 3.963799 2.653918 2.151599 1.082786 19 O 2.603933 2.233590 1.199385 2.381302 2.811695 20 H 1.085350 2.015258 3.204957 4.369465 5.612847 21 H 1.088931 2.071221 2.607546 3.999939 4.972838 22 H 1.088931 2.071158 2.609894 3.999227 4.973632 6 7 8 9 10 6 C 0.000000 7 C 1.383906 0.000000 8 C 2.400757 1.379375 0.000000 9 C 2.763038 2.386849 1.386780 0.000000 10 H 3.843944 3.369388 2.144111 1.080933 0.000000 11 H 3.372052 2.125428 1.081584 2.161396 2.498863 12 N 2.489747 1.471100 2.441905 3.718385 4.583593 13 O 3.457535 2.287076 2.810846 4.167038 4.867961 14 O 2.814904 2.283476 3.429659 4.588144 5.512205 15 N 1.471224 2.489088 3.753801 4.231547 5.312131 16 O 2.277986 2.860709 4.171134 4.859158 5.915029 17 O 2.281563 3.490215 4.652677 4.904188 5.963276 18 H 2.139884 3.380384 3.869082 3.394180 4.284018 19 O 4.187042 4.997599 4.785318 3.627871 3.942484 20 H 6.756394 6.899108 5.952014 4.589587 3.942212 21 H 6.253490 6.699369 6.031557 4.672163 4.375808 22 H 6.249411 6.693006 6.022741 4.664710 4.367516 11 12 13 14 15 11 H 0.000000 12 N 2.615736 0.000000 13 O 2.584020 1.210230 0.000000 14 O 3.690210 1.208978 2.158377 0.000000 15 N 4.612207 2.921371 3.920187 2.736198 0.000000 16 O 4.870912 2.857096 3.591907 2.696674 1.209679 17 O 5.578900 3.995245 5.067181 3.613412 1.209114 18 H 4.950277 4.626554 5.556552 4.845760 2.643370 19 O 5.749681 6.444745 7.205656 6.911711 5.085160 20 H 6.441061 8.295775 8.716628 9.073361 8.044867 21 H 6.736365 8.138320 8.785699 8.714453 7.378078 22 H 6.727276 8.153021 8.652394 8.867093 7.349612 16 17 18 19 20 16 O 0.000000 17 O 2.155365 0.000000 18 H 3.634084 2.509652 0.000000 19 O 6.009862 4.986839 2.504552 0.000000 20 H 8.848512 8.254396 5.846307 3.661789 0.000000 21 H 8.331039 7.338674 4.940942 2.583812 1.792060 22 H 8.122029 7.449950 4.943550 2.587543 1.792131 21 22 21 H 0.000000 22 H 1.777425 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.022528 -0.383023 0.024683 2 8 0 3.638412 -0.742974 -0.003724 3 6 0 2.801348 0.295408 0.007807 4 6 0 1.366627 -0.124379 -0.017865 5 6 0 0.406513 0.882064 -0.009170 6 6 0 -0.926514 0.538258 -0.019951 7 6 0 -1.309442 -0.791280 -0.049804 8 6 0 -0.363611 -1.795288 -0.056538 9 6 0 0.981861 -1.459767 -0.039544 10 1 0 1.734866 -2.235218 -0.048185 11 1 0 -0.693121 -2.825115 -0.083044 12 7 0 -2.723538 -1.178366 -0.170780 13 8 0 -3.097624 -2.097482 0.521999 14 8 0 -3.422834 -0.463308 -0.849973 15 7 0 -1.919603 1.617357 0.097609 16 8 0 -2.781308 1.456979 0.931316 17 8 0 -1.647938 2.659009 -0.452951 18 1 0 0.704834 1.922622 0.016682 19 8 0 3.162096 1.438795 0.040216 20 1 0 5.569089 -1.320562 0.008116 21 1 0 5.264358 0.225435 -0.845413 22 1 0 5.239672 0.179783 0.931254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0978970 0.3109344 0.2508107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1092.3010351826 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.15D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.34D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002380 0.000129 0.002302 Ang= -0.38 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) = -869.043221867 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0031 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 -0.000787657 0.000052469 -0.000768789 2 8 -0.000305961 0.000216459 0.001855434 3 6 -0.001195969 -0.000495932 -0.001768371 4 6 0.000034596 -0.000171242 0.002161628 5 6 0.000969183 0.000023967 -0.001223091 6 6 -0.003097028 0.007295336 0.005373848 7 6 -0.007806522 0.005809824 -0.001675343 8 6 -0.000376805 -0.000696712 0.000453440 9 6 -0.000136246 -0.000338279 -0.001858789 10 1 -0.000156195 0.000055366 -0.000227642 11 1 -0.000129763 -0.000011411 0.000122099 12 7 0.019523130 -0.018687297 0.003951510 13 8 -0.007239772 0.006621599 -0.001682308 14 8 -0.008248737 0.008694750 -0.000019068 15 7 0.010272187 -0.024480271 -0.019448447 16 8 -0.001900561 0.006055632 0.007063598 17 8 -0.000988949 0.009820348 0.006623386 18 1 -0.000165107 0.000081722 0.000232991 19 8 0.002110522 0.000205872 0.001879933 20 1 0.000043686 -0.000019925 -0.000273466 21 1 -0.000218999 -0.000317946 -0.000394124 22 1 -0.000199032 0.000285670 -0.000378429 ------------------------------------------------------------------- Cartesian Forces: Max 0.024480271 RMS 0.006182149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012454447 RMS 0.003510197 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.98D-03 DEPred=-1.95D-03 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.10D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72096. Iteration 1 RMS(Cart)= 0.03482489 RMS(Int)= 0.00143173 Iteration 2 RMS(Cart)= 0.00154088 RMS(Int)= 0.00033565 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00033564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70313 0.00175 0.00921 0.00000 0.00921 2.71234 R2 2.05101 0.00005 -0.00375 0.00000 -0.00375 2.04726 R3 2.05778 -0.00024 -0.00577 0.00000 -0.00577 2.05201 R4 2.05778 -0.00022 -0.00571 0.00000 -0.00571 2.05207 R5 2.52053 0.00133 0.01140 0.00000 0.01140 2.53193 R6 2.82532 -0.00021 -0.01187 0.00000 -0.01187 2.81345 R7 2.26651 0.00090 0.00782 0.00000 0.00782 2.27433 R8 2.62857 -0.00002 0.00648 0.00000 0.00648 2.63504 R9 2.62650 -0.00118 0.00915 0.00000 0.00915 2.63565 R10 2.60157 0.00056 0.00560 0.00000 0.00560 2.60717 R11 2.04617 -0.00025 -0.00645 0.00000 -0.00645 2.03972 R12 2.61520 0.00472 0.01151 0.00000 0.01151 2.62671 R13 2.78021 0.00399 0.00831 0.00000 0.00831 2.78852 R14 2.60664 0.00078 0.00913 0.00000 0.00913 2.61577 R15 2.77998 0.00178 0.00607 0.00000 0.00607 2.78605 R16 2.62063 0.00019 0.00371 0.00000 0.00371 2.62434 R17 2.04390 0.00017 -0.00731 0.00000 -0.00731 2.03659 R18 2.04267 0.00025 -0.00730 0.00000 -0.00730 2.03537 R19 2.28700 0.00006 0.00813 0.00000 0.00813 2.29514 R20 2.28464 -0.00064 0.00994 0.00000 0.00994 2.29457 R21 2.28596 0.00077 0.00980 0.00000 0.00980 2.29576 R22 2.28490 0.00134 0.00859 0.00000 0.00859 2.29348 A1 1.84378 0.00014 0.00137 0.00000 0.00137 1.84515 A2 1.91732 0.00062 0.00805 0.00000 0.00806 1.92538 A3 1.91723 0.00055 0.00819 0.00000 0.00819 1.92542 A4 1.93760 -0.00041 -0.00401 0.00000 -0.00400 1.93360 A5 1.93772 -0.00042 -0.00432 0.00000 -0.00431 1.93341 A6 1.90937 -0.00043 -0.00866 0.00000 -0.00865 1.90073 A7 1.99454 0.00396 0.02221 0.00000 0.02221 2.01675 A8 1.96438 -0.00185 -0.01546 0.00000 -0.01546 1.94891 A9 2.15752 0.00396 0.02111 0.00000 0.02111 2.17863 A10 2.16128 -0.00211 -0.00564 0.00000 -0.00564 2.15564 A11 2.04779 -0.00010 -0.00354 0.00000 -0.00354 2.04424 A12 2.13612 -0.00153 0.00723 0.00000 0.00723 2.14335 A13 2.09925 0.00162 -0.00368 0.00000 -0.00368 2.09557 A14 2.08014 0.00031 0.00635 0.00000 0.00635 2.08649 A15 2.10054 -0.00004 -0.00429 0.00000 -0.00429 2.09625 A16 2.10244 -0.00028 -0.00205 0.00000 -0.00205 2.10039 A17 2.10368 -0.00172 -0.00315 0.00000 -0.00316 2.10052 A18 2.05986 -0.00407 -0.00733 0.00000 -0.00733 2.05254 A19 2.11718 0.00573 0.01061 0.00000 0.01061 2.12779 A20 2.10557 -0.00013 -0.00356 0.00000 -0.00356 2.10201 A21 2.11828 0.00360 0.00913 0.00000 0.00913 2.12741 A22 2.05692 -0.00347 -0.00538 0.00000 -0.00538 2.05154 A23 2.08186 0.00049 0.00491 0.00000 0.00491 2.08677 A24 2.07631 -0.00029 0.00053 0.00000 0.00052 2.07684 A25 2.12498 -0.00020 -0.00544 0.00000 -0.00544 2.11954 A26 2.09582 -0.00058 -0.00088 0.00000 -0.00088 2.09494 A27 2.09040 0.00018 -0.00058 0.00000 -0.00058 2.08982 A28 2.09695 0.00040 0.00147 0.00000 0.00147 2.09841 A29 2.03743 -0.00164 -0.00783 0.00000 -0.00668 2.03075 A30 2.03373 0.00389 0.00148 0.00000 0.00263 2.03636 A31 2.20431 0.00050 0.01058 0.00000 0.01172 2.21604 A32 2.02491 0.00273 0.00616 0.00000 0.00769 2.03260 A33 2.03067 0.00292 0.00034 0.00000 0.00186 2.03253 A34 2.19949 -0.00038 0.01357 0.00000 0.01510 2.21459 D1 -3.13862 -0.00003 0.00024 0.00000 0.00024 -3.13839 D2 -1.04762 -0.00011 0.00056 0.00000 0.00056 -1.04706 D3 1.05347 0.00010 0.00021 0.00000 0.00020 1.05368 D4 -3.13809 -0.00013 -0.00290 0.00000 -0.00290 -3.14098 D5 -0.00102 0.00013 0.00051 0.00000 0.00051 -0.00051 D6 -3.14101 0.00014 0.00197 0.00000 0.00197 -3.13904 D7 0.00891 0.00022 -0.00035 0.00000 -0.00035 0.00857 D8 0.00511 -0.00014 -0.00146 0.00000 -0.00146 0.00365 D9 -3.12815 -0.00006 -0.00377 0.00000 -0.00378 -3.13192 D10 -3.13149 0.00014 -0.00099 0.00000 -0.00100 -3.13249 D11 -0.00145 -0.00029 -0.00031 0.00000 -0.00031 -0.00176 D12 0.00195 0.00005 0.00130 0.00000 0.00130 0.00326 D13 3.13200 -0.00038 0.00199 0.00000 0.00199 3.13399 D14 3.13628 0.00017 0.00101 0.00000 0.00101 3.13729 D15 -0.01073 -0.00004 0.00218 0.00000 0.00218 -0.00855 D16 0.00326 0.00026 -0.00138 0.00000 -0.00138 0.00188 D17 3.13944 0.00005 -0.00020 0.00000 -0.00020 3.13923 D18 -0.00889 -0.00058 -0.00161 0.00000 -0.00161 -0.01050 D19 3.05830 -0.00108 0.00081 0.00000 0.00081 3.05911 D20 -3.13893 -0.00015 -0.00228 0.00000 -0.00228 -3.14121 D21 -0.07174 -0.00065 0.00013 0.00000 0.00014 -0.07160 D22 0.01074 0.00082 0.00198 0.00000 0.00198 0.01272 D23 -3.05468 0.00095 -0.00079 0.00000 -0.00079 -3.05547 D24 -3.05398 0.00178 0.00025 0.00000 0.00025 -3.05372 D25 0.16379 0.00191 -0.00252 0.00000 -0.00251 0.16127 D26 -2.27132 -0.00924 -0.04935 0.00000 -0.04928 -2.32060 D27 0.63331 0.01245 0.10456 0.00000 0.10450 0.73781 D28 0.79527 -0.01008 -0.04752 0.00000 -0.04745 0.74782 D29 -2.58329 0.01161 0.10639 0.00000 0.10633 -2.47696 D30 -0.00539 -0.00052 -0.00208 0.00000 -0.00207 -0.00747 D31 -3.13846 -0.00027 -0.00113 0.00000 -0.00113 -3.13960 D32 3.06264 -0.00035 0.00119 0.00000 0.00119 3.06384 D33 -0.07043 -0.00009 0.00213 0.00000 0.00213 -0.06829 D34 -2.41235 -0.01009 -0.04620 0.00000 -0.04621 -2.45855 D35 0.60465 0.01210 0.08713 0.00000 0.08714 0.69179 D36 0.80336 -0.01009 -0.04894 0.00000 -0.04895 0.75442 D37 -2.46282 0.01210 0.08439 0.00000 0.08439 -2.37843 D38 -0.00154 -0.00002 0.00177 0.00000 0.00176 0.00022 D39 -3.13770 0.00019 0.00059 0.00000 0.00059 -3.13711 D40 3.13128 -0.00028 0.00083 0.00000 0.00083 3.13211 D41 -0.00488 -0.00007 -0.00034 0.00000 -0.00034 -0.00522 Item Value Threshold Converged? Maximum Force 0.012454 0.000450 NO RMS Force 0.003510 0.000300 NO Maximum Displacement 0.110697 0.001800 NO RMS Displacement 0.034742 0.001200 NO Predicted change in Energy=-5.969053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010945 -0.003796 0.000148 2 8 0 -0.005990 -0.000806 1.435354 3 6 0 1.195909 0.003263 2.027467 4 6 0 1.077473 0.005275 3.511560 5 6 0 2.263970 0.012688 4.244048 6 6 0 2.212483 0.003938 5.622712 7 6 0 0.987618 0.000436 6.279810 8 6 0 -0.194449 -0.009493 5.559635 9 6 0 -0.151141 -0.006949 4.171570 10 1 0 -1.064365 -0.010424 3.600528 11 1 0 -1.131020 -0.010141 6.092839 12 7 0 0.890876 0.098814 7.747652 13 8 0 0.041390 -0.587443 8.279178 14 8 0 1.660442 0.862272 8.294707 15 7 0 3.490304 -0.095479 6.353980 16 8 0 3.534611 -0.904959 7.258786 17 8 0 4.409310 0.574476 5.930242 18 1 0 3.215181 0.015050 3.733912 19 8 0 2.249077 0.003999 1.444972 20 1 0 -1.028367 -0.003534 -0.305646 21 1 0 0.522577 0.878444 -0.372696 22 1 0 0.520878 -0.888576 -0.369087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435309 0.000000 3 C 2.348236 1.339842 0.000000 4 C 3.669820 2.341915 1.488813 0.000000 5 C 4.804902 3.611324 2.460503 1.394406 0.000000 6 C 6.038217 4.738736 3.736203 2.396917 1.379653 7 C 6.355161 4.945303 4.257442 2.769712 2.402821 8 C 5.563283 4.128594 3.795980 2.410937 2.788383 9 C 4.174571 2.740070 2.532158 1.394724 2.416277 10 H 3.757535 2.410026 2.753823 2.143743 3.390053 11 H 6.198791 4.791445 4.684231 3.397158 3.865812 12 N 7.797989 6.376473 5.729109 4.241232 3.764046 13 O 8.299633 6.869084 6.384805 4.914770 4.645674 14 O 8.501213 7.111443 6.342869 4.894159 4.182568 15 N 7.244689 6.035389 4.898235 3.729779 2.442828 16 O 8.118875 6.875006 5.801817 4.572499 3.397830 17 O 7.405810 6.326914 5.087620 4.156338 2.785918 18 H 4.920211 3.957217 2.643777 2.149263 1.079374 19 O 2.663985 2.255093 1.203522 2.375593 2.799129 20 H 1.083365 2.018995 3.223487 4.359553 5.616000 21 H 1.085876 2.078823 2.641988 4.019674 5.009621 22 H 1.085910 2.078878 2.644715 4.020969 5.013149 6 7 8 9 10 6 C 0.000000 7 C 1.389995 0.000000 8 C 2.407796 1.384208 0.000000 9 C 2.773563 2.396143 1.388743 0.000000 10 H 3.850606 3.374804 2.143562 1.077070 0.000000 11 H 3.376423 2.126898 1.077716 2.156722 2.493202 12 N 2.504200 1.474313 2.444806 3.726305 4.586234 13 O 3.481405 2.288759 2.790261 4.152889 4.842046 14 O 2.860252 2.292436 3.417779 4.586680 5.497408 15 N 1.475622 2.505621 3.770381 4.246277 5.322944 16 O 2.291473 2.874945 4.194622 4.891021 5.944209 17 O 2.290444 3.487075 4.655423 4.922265 5.977524 18 H 2.138479 3.382876 3.867744 3.394724 4.281700 19 O 4.177900 4.996694 4.785547 3.632561 3.952914 20 H 6.756375 6.887122 5.924271 4.562346 3.906346 21 H 6.290108 6.726291 6.041118 4.678479 4.369780 22 H 6.289656 6.724286 6.036078 4.674018 4.363713 11 12 13 14 15 11 H 0.000000 12 N 2.615022 0.000000 13 O 2.547136 1.214534 0.000000 14 O 3.660818 1.214236 2.173302 0.000000 15 N 4.629483 2.955858 3.980379 2.834097 0.000000 16 O 4.891650 2.869823 3.653027 2.776464 1.214864 17 O 5.573461 3.988560 5.093749 3.637279 1.213658 18 H 4.945163 4.638914 5.576324 4.892428 2.636791 19 O 5.746993 6.448060 7.206251 6.928347 5.064474 20 H 6.399312 8.279468 8.670902 9.052369 8.048444 21 H 6.732541 8.165998 8.788360 8.741789 7.416474 22 H 6.727325 8.184944 8.666780 8.912093 7.392302 16 17 18 19 20 16 O 0.000000 17 O 2.172293 0.000000 18 H 3.656937 2.561789 0.000000 19 O 6.023224 5.010957 2.484497 0.000000 20 H 8.879975 8.293896 5.858846 3.715691 0.000000 21 H 8.395974 7.411215 4.985960 2.655066 1.785443 22 H 8.201664 7.545990 4.991033 2.659732 1.785352 21 22 21 H 0.000000 22 H 1.767024 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.033837 -0.415830 0.005078 2 8 0 3.634328 -0.733958 -0.011698 3 6 0 2.802641 0.316242 0.011782 4 6 0 1.376688 -0.111378 -0.007261 5 6 0 0.411020 0.894361 0.011149 6 6 0 -0.925983 0.554015 0.005683 7 6 0 -1.310713 -0.781183 -0.030590 8 6 0 -0.358021 -1.785254 -0.046477 9 6 0 0.989872 -1.451103 -0.034946 10 1 0 1.740234 -2.223612 -0.051278 11 1 0 -0.682268 -2.812597 -0.076528 12 7 0 -2.725024 -1.181410 -0.145211 13 8 0 -3.068208 -2.143063 0.512469 14 8 0 -3.419213 -0.522338 -0.892269 15 7 0 -1.910022 1.646176 0.133400 16 8 0 -2.806561 1.475958 0.935359 17 8 0 -1.686892 2.652641 -0.507074 18 1 0 0.709641 1.931212 0.039674 19 8 0 3.150548 1.467892 0.045406 20 1 0 5.551425 -1.367201 -0.020918 21 1 0 5.293609 0.187957 -0.859263 22 1 0 5.284621 0.134596 0.906932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0772665 0.3102654 0.2497586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1088.2014992327 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.20D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.93D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000717 0.000041 0.000656 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001666 -0.000088 -0.001646 Ang= 0.27 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) = -869.046714278 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.001111515 -0.000040812 0.002767810 2 8 0.004825963 0.000085703 -0.001588272 3 6 0.000114265 -0.000112199 -0.007594622 4 6 0.000353344 0.000128873 0.010035793 5 6 -0.003719588 0.000258406 0.001049098 6 6 -0.002456470 0.001575868 0.001403008 7 6 -0.001455304 0.001091744 -0.003229341 8 6 0.004708388 -0.000225279 -0.000837736 9 6 0.006557543 -0.000239731 -0.000346977 10 1 -0.002403913 0.000027897 -0.001351373 11 1 -0.002134026 -0.000024919 0.001787066 12 7 0.005384957 -0.003094856 0.004472525 13 8 0.004711740 0.006862310 -0.002447996 14 8 -0.008315539 -0.005056376 -0.003881476 15 7 0.004529602 -0.005848388 -0.001153925 16 8 -0.000213482 0.008239615 -0.005756992 17 8 -0.006024991 -0.003665898 0.005264292 18 1 0.002129617 -0.000017807 -0.000879795 19 8 -0.008011055 -0.000001116 0.001754333 20 1 -0.001398330 0.000018736 -0.000043952 21 1 0.000843239 0.002096205 0.000271052 22 1 0.000862524 -0.002057974 0.000307483 ------------------------------------------------------------------- Cartesian Forces: Max 0.010035793 RMS 0.003645183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010187807 RMS 0.002725310 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00688 0.00705 0.00946 0.01200 Eigenvalues --- 0.01460 0.01738 0.01767 0.01831 0.02153 Eigenvalues --- 0.02181 0.02217 0.02247 0.02251 0.02266 Eigenvalues --- 0.02456 0.04833 0.10217 0.10621 0.15752 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.20369 0.22486 0.23720 0.24639 0.24947 Eigenvalues --- 0.24964 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25916 0.32417 0.34555 Eigenvalues --- 0.35022 0.35261 0.35430 0.35647 0.35991 Eigenvalues --- 0.36329 0.36500 0.39567 0.42790 0.43172 Eigenvalues --- 0.44188 0.46609 0.47591 0.48311 0.55410 Eigenvalues --- 0.84477 0.96879 0.97075 0.97365 1.01695 RFO step: Lambda=-5.94347282D-03 EMin= 6.48457191D-03 Quartic linear search produced a step of 0.00687. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.05214038 RMS(Int)= 0.00156269 Iteration 2 RMS(Cart)= 0.00221689 RMS(Int)= 0.00061573 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00061573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71234 -0.00329 -0.00002 -0.02258 -0.02260 2.68974 R2 2.04726 0.00136 0.00001 0.00952 0.00953 2.05679 R3 2.05201 0.00200 0.00002 0.01448 0.01449 2.06650 R4 2.05207 0.00198 0.00002 0.01432 0.01434 2.06641 R5 2.53193 -0.00633 -0.00003 -0.02880 -0.02883 2.50310 R6 2.81345 0.00397 0.00003 0.02984 0.02987 2.84332 R7 2.27433 -0.00786 -0.00002 -0.01986 -0.01989 2.25444 R8 2.63504 -0.00305 -0.00002 -0.01645 -0.01647 2.61857 R9 2.63565 -0.00460 -0.00002 -0.02376 -0.02380 2.61185 R10 2.60717 -0.00265 -0.00001 -0.01405 -0.01406 2.59311 R11 2.03972 0.00229 0.00002 0.01620 0.01622 2.05594 R12 2.62671 -0.00439 -0.00003 -0.02763 -0.02765 2.59906 R13 2.78852 -0.00221 -0.00002 -0.01952 -0.01955 2.76898 R14 2.61577 -0.00425 -0.00002 -0.02300 -0.02303 2.59275 R15 2.78605 -0.00205 -0.00002 -0.01519 -0.01521 2.77084 R16 2.62434 -0.00170 -0.00001 -0.00932 -0.00934 2.61500 R17 2.03659 0.00274 0.00002 0.01862 0.01864 2.05522 R18 2.03537 0.00275 0.00002 0.01862 0.01864 2.05401 R19 2.29514 -0.00825 -0.00002 -0.02105 -0.02107 2.27407 R20 2.29457 -0.01019 -0.00003 -0.02580 -0.02582 2.26875 R21 2.29576 -0.00979 -0.00003 -0.02526 -0.02529 2.27047 R22 2.29348 -0.00842 -0.00002 -0.02197 -0.02199 2.27149 A1 1.84515 -0.00016 0.00000 -0.00313 -0.00321 1.84194 A2 1.92538 -0.00117 -0.00002 -0.01938 -0.01951 1.90586 A3 1.92542 -0.00121 -0.00002 -0.01977 -0.01991 1.90551 A4 1.93360 0.00057 0.00001 0.00956 0.00948 1.94308 A5 1.93341 0.00060 0.00001 0.01027 0.01020 1.94361 A6 1.90073 0.00129 0.00002 0.02109 0.02095 1.92168 A7 2.01675 -0.00487 -0.00006 -0.05369 -0.05375 1.96300 A8 1.94891 0.00348 0.00004 0.03764 0.03768 1.98660 A9 2.17863 -0.00441 -0.00006 -0.05038 -0.05043 2.12820 A10 2.15564 0.00093 0.00002 0.01273 0.01274 2.16838 A11 2.04424 0.00096 0.00001 0.00894 0.00895 2.05319 A12 2.14335 -0.00218 -0.00002 -0.01943 -0.01945 2.12390 A13 2.09557 0.00122 0.00001 0.01046 0.01046 2.10603 A14 2.08649 -0.00153 -0.00002 -0.01605 -0.01605 2.07044 A15 2.09625 0.00100 0.00001 0.01101 0.01101 2.10726 A16 2.10039 0.00054 0.00001 0.00499 0.00499 2.10538 A17 2.10052 0.00045 0.00001 0.00688 0.00690 2.10742 A18 2.05254 0.00105 0.00002 0.01592 0.01590 2.06844 A19 2.12779 -0.00151 -0.00003 -0.02345 -0.02349 2.10430 A20 2.10201 0.00107 0.00001 0.00950 0.00952 2.11153 A21 2.12741 -0.00183 -0.00002 -0.02162 -0.02165 2.10576 A22 2.05154 0.00076 0.00001 0.01180 0.01179 2.06333 A23 2.08677 -0.00110 -0.00001 -0.01226 -0.01228 2.07449 A24 2.07684 0.00004 0.00000 -0.00141 -0.00141 2.07543 A25 2.11954 0.00106 0.00001 0.01367 0.01369 2.13323 A26 2.09494 -0.00011 0.00000 0.00146 0.00145 2.09639 A27 2.08982 0.00019 0.00000 0.00166 0.00167 2.09149 A28 2.09841 -0.00008 0.00000 -0.00314 -0.00314 2.09528 A29 2.03075 0.00156 0.00003 0.02056 0.01750 2.04825 A30 2.03636 0.00037 0.00000 0.00058 -0.00251 2.03385 A31 2.21604 -0.00197 -0.00002 -0.02236 -0.02552 2.19052 A32 2.03260 0.00026 -0.00001 0.00399 0.00241 2.03500 A33 2.03253 0.00184 0.00001 0.01900 0.01743 2.04996 A34 2.21459 -0.00173 -0.00003 -0.01485 -0.01645 2.19814 D1 -3.13839 0.00000 0.00000 -0.00054 -0.00055 -3.13893 D2 -1.04706 -0.00004 0.00000 -0.00137 -0.00144 -1.04849 D3 1.05368 0.00002 0.00000 -0.00036 -0.00030 1.05338 D4 -3.14098 0.00003 0.00001 0.00457 0.00453 -3.13646 D5 -0.00051 0.00004 0.00000 0.00059 0.00065 0.00014 D6 -3.13904 -0.00001 -0.00001 -0.00262 -0.00264 3.14150 D7 0.00857 0.00006 0.00000 0.00295 0.00291 0.01148 D8 0.00365 -0.00002 0.00000 0.00135 0.00139 0.00504 D9 -3.13192 0.00006 0.00001 0.00691 0.00694 -3.12498 D10 -3.13249 0.00006 0.00000 0.00279 0.00286 -3.12964 D11 -0.00176 -0.00008 0.00000 -0.00158 -0.00157 -0.00333 D12 0.00326 -0.00002 0.00000 -0.00273 -0.00275 0.00051 D13 3.13399 -0.00016 -0.00001 -0.00710 -0.00717 3.12682 D14 3.13729 0.00001 0.00000 -0.00140 -0.00136 3.13592 D15 -0.00855 -0.00007 -0.00001 -0.00500 -0.00499 -0.01353 D16 0.00188 0.00009 0.00000 0.00434 0.00437 0.00625 D17 3.13923 0.00000 0.00000 0.00074 0.00075 3.13998 D18 -0.01050 -0.00008 0.00000 0.00047 0.00049 -0.01002 D19 3.05911 -0.00038 0.00000 -0.01049 -0.01062 3.04849 D20 -3.14121 0.00006 0.00001 0.00482 0.00486 -3.13635 D21 -0.07160 -0.00025 0.00000 -0.00614 -0.00624 -0.07784 D22 0.01272 0.00013 -0.00001 0.00026 0.00025 0.01296 D23 -3.05547 0.00015 0.00000 0.00513 0.00511 -3.05037 D24 -3.05372 0.00034 0.00000 0.00998 0.00989 -3.04384 D25 0.16127 0.00035 0.00001 0.01485 0.01475 0.17602 D26 -2.32060 -0.00216 0.00013 -0.07452 -0.07440 -2.39500 D27 0.73781 0.00224 -0.00028 0.02200 0.02170 0.75951 D28 0.74782 -0.00238 0.00013 -0.08430 -0.08415 0.66366 D29 -2.47696 0.00202 -0.00028 0.01223 0.01195 -2.46501 D30 -0.00747 -0.00005 0.00001 0.00148 0.00147 -0.00600 D31 -3.13960 -0.00001 0.00000 0.00091 0.00094 -3.13866 D32 3.06384 -0.00017 0.00000 -0.00456 -0.00465 3.05918 D33 -0.06829 -0.00013 -0.00001 -0.00513 -0.00518 -0.07347 D34 -2.45855 -0.00229 0.00012 -0.09259 -0.09223 -2.55079 D35 0.69179 0.00222 -0.00023 0.04644 0.04599 0.73778 D36 0.75442 -0.00229 0.00013 -0.08781 -0.08746 0.66695 D37 -2.37843 0.00221 -0.00022 0.05121 0.05076 -2.32767 D38 0.00022 -0.00006 0.00000 -0.00374 -0.00372 -0.00350 D39 -3.13711 0.00003 0.00000 -0.00013 -0.00010 -3.13721 D40 3.13211 -0.00010 0.00000 -0.00325 -0.00326 3.12885 D41 -0.00522 -0.00002 0.00000 0.00036 0.00036 -0.00486 Item Value Threshold Converged? Maximum Force 0.010188 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.188250 0.001800 NO RMS Displacement 0.052612 0.001200 NO Predicted change in Energy=-2.929599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052153 0.001916 0.007164 2 8 0 -0.052526 0.003544 1.426657 3 6 0 1.130909 0.011522 2.021588 4 6 0 1.055732 0.006388 3.524321 5 6 0 2.249601 0.014015 4.227709 6 6 0 2.204845 -0.004874 5.599063 7 6 0 1.000507 -0.019009 6.263138 8 6 0 -0.185880 -0.029864 5.574070 9 6 0 -0.154900 -0.019106 4.190658 10 1 0 -1.083273 -0.023279 3.625387 11 1 0 -1.118674 -0.038121 6.133225 12 7 0 0.952091 0.075770 7.725537 13 8 0 0.076404 -0.526449 8.290019 14 8 0 1.693032 0.870468 8.236253 15 7 0 3.464901 -0.116509 6.338549 16 8 0 3.472368 -0.864475 7.278789 17 8 0 4.389359 0.553454 5.962545 18 1 0 3.203346 0.020263 3.704277 19 8 0 2.149460 0.016732 1.400480 20 1 0 -0.972206 -0.001966 -0.360677 21 1 0 0.587081 0.899641 -0.314990 22 1 0 0.593382 -0.893006 -0.312090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423348 0.000000 3 C 2.285106 1.324585 0.000000 4 C 3.657539 2.372434 1.504622 0.000000 5 C 4.758353 3.625713 2.473550 1.385690 0.000000 6 C 5.991950 4.743920 3.735230 2.371738 1.372214 7 C 6.327482 4.949843 4.243665 2.739491 2.388367 8 C 5.572084 4.149691 3.788902 2.396745 2.783197 9 C 4.188668 2.765989 2.521727 1.382131 2.405015 10 H 3.792277 2.428492 2.734225 2.141598 3.387069 11 H 6.237072 4.825991 4.687072 3.396528 3.870269 12 N 7.771012 6.378900 5.707113 4.203066 3.731239 13 O 8.299725 6.885002 6.379234 4.894371 4.638669 14 O 8.435922 7.083018 6.298876 4.832710 4.136630 15 N 7.193560 6.042631 4.909182 3.706626 2.439187 16 O 8.082390 6.886638 5.821337 4.549127 3.402351 17 O 7.387971 6.372365 5.142211 4.166208 2.806994 18 H 4.857880 3.973479 2.669553 2.155185 1.087957 19 O 2.517984 2.202181 1.192999 2.388943 2.829003 20 H 1.088409 2.010076 3.177807 4.382444 5.606567 21 H 1.093545 2.060442 2.558144 3.969615 4.917766 22 H 1.093497 2.060155 2.559913 3.967459 4.916861 6 7 8 9 10 6 C 0.000000 7 C 1.375363 0.000000 8 C 2.390986 1.372023 0.000000 9 C 2.748127 2.372792 1.383801 0.000000 10 H 3.835031 3.361532 2.145396 1.086934 0.000000 11 H 3.366335 2.123245 1.087578 2.168591 2.508132 12 N 2.469370 1.466266 2.436174 3.705374 4.578619 13 O 3.470380 2.284667 2.773403 4.137107 4.832890 14 O 2.825411 2.272431 3.380551 4.535751 5.455891 15 N 1.465279 2.467474 3.730970 4.210211 5.296775 16 O 2.273105 2.802936 4.121337 4.838209 5.899900 17 O 2.283846 3.449984 4.628605 4.910978 5.978682 18 H 2.141927 3.376657 3.871110 3.393513 4.287567 19 O 4.199004 4.996680 4.782765 3.618902 3.924586 20 H 6.753678 6.911355 5.986678 4.624169 3.987668 21 H 6.197688 6.654819 6.011861 4.657842 4.378177 22 H 6.190906 6.645543 5.999929 4.647404 4.367072 11 12 13 14 15 11 H 0.000000 12 N 2.614669 0.000000 13 O 2.513650 1.203384 0.000000 14 O 3.626837 1.200571 2.137230 0.000000 15 N 4.588840 2.876616 3.931691 2.777576 0.000000 16 O 4.803419 2.726800 3.559412 2.663232 1.201482 17 O 5.542339 3.892446 5.018456 3.541247 1.202020 18 H 4.958130 4.608879 5.577247 4.852083 2.650756 19 O 5.751746 6.437664 7.215147 6.903984 5.112012 20 H 6.495654 8.312390 8.729788 9.042779 8.036210 21 H 6.735612 8.090863 8.737316 8.622514 7.320109 22 H 6.723395 8.103742 8.625422 8.797343 7.285572 16 17 18 19 20 16 O 0.000000 17 O 2.141003 0.000000 18 H 3.692191 2.605897 0.000000 19 O 6.089427 5.110544 2.533410 0.000000 20 H 8.880293 8.308912 5.827485 3.584246 0.000000 21 H 8.312789 7.347422 4.875721 2.482618 1.801765 22 H 8.118547 7.474807 4.876184 2.486342 1.802049 21 22 21 H 0.000000 22 H 1.792661 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.012836 -0.343401 0.001483 2 8 0 3.649144 -0.750759 -0.016544 3 6 0 2.813493 0.276755 0.004112 4 6 0 1.362142 -0.119908 -0.007087 5 6 0 0.418329 0.894460 0.013199 6 6 0 -0.911309 0.555325 0.017868 7 6 0 -1.300676 -0.763497 -0.009096 8 6 0 -0.372468 -1.773738 -0.026074 9 6 0 0.971887 -1.445704 -0.022900 10 1 0 1.723693 -2.230505 -0.040260 11 1 0 -0.717795 -2.804757 -0.050071 12 7 0 -2.718099 -1.122341 -0.119007 13 8 0 -3.082686 -2.116743 0.452285 14 8 0 -3.373941 -0.484835 -0.896715 15 7 0 -1.904973 1.622927 0.158935 16 8 0 -2.827008 1.405396 0.897915 17 8 0 -1.734741 2.626461 -0.480434 18 1 0 0.724257 1.938188 0.039474 19 8 0 3.200857 1.404714 0.034218 20 1 0 5.592497 -1.264340 -0.020804 21 1 0 5.214988 0.275214 -0.877319 22 1 0 5.205467 0.226467 0.914654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1195403 0.3101968 0.2513385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1096.5090948259 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.12D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.70D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002821 0.000373 -0.000171 Ang= -0.33 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) = -869.043979614 A.U. after 16 cycles NFock= 16 Conv=0.61D-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 -0.004095440 0.000136805 -0.006833247 2 8 -0.008771705 0.000127969 0.006340122 3 6 -0.003135341 -0.000518804 0.008539527 4 6 0.000044352 0.000232432 -0.011402509 5 6 0.007150644 0.000591454 -0.004097594 6 6 0.005995238 -0.001779714 -0.003990639 7 6 0.000732638 -0.004390337 0.004534708 8 6 -0.009188817 -0.000260956 0.003525469 9 6 -0.009118416 0.000299901 -0.003568853 10 1 0.003244810 -0.000050967 0.001613033 11 1 0.003321290 -0.000083202 -0.002476903 12 7 -0.012783224 0.012061680 -0.000309988 13 8 -0.006315098 -0.012828774 0.002269696 14 8 0.012027738 0.007810201 0.004541460 15 7 -0.002139851 0.005956516 0.004134359 16 8 0.000794610 -0.013320055 0.006584124 17 8 0.008082980 0.005829908 -0.008903950 18 1 -0.003105505 0.000055757 0.001512559 19 8 0.018640085 0.000277122 0.001368639 20 1 0.002126697 -0.000057735 -0.000375452 21 1 -0.001736185 -0.003847768 -0.001489043 22 1 -0.001771500 0.003758567 -0.001515518 ------------------------------------------------------------------- Cartesian Forces: Max 0.018640085 RMS 0.006015491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019877917 RMS 0.005873345 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 2.73D-03 DEPred=-2.93D-03 R=-9.33D-01 Trust test=-9.33D-01 RLast= 2.39D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68657. Iteration 1 RMS(Cart)= 0.03623891 RMS(Int)= 0.00068468 Iteration 2 RMS(Cart)= 0.00101178 RMS(Int)= 0.00013097 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00013097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68974 0.00976 0.01552 0.00000 0.01552 2.70526 R2 2.05679 -0.00186 -0.00654 0.00000 -0.00654 2.05025 R3 2.06650 -0.00358 -0.00995 0.00000 -0.00995 2.05655 R4 2.06641 -0.00352 -0.00984 0.00000 -0.00984 2.05657 R5 2.50310 0.01452 0.01979 0.00000 0.01979 2.52290 R6 2.84332 -0.00598 -0.02051 0.00000 -0.02051 2.82281 R7 2.25444 0.01520 0.01365 0.00000 0.01365 2.26809 R8 2.61857 0.00435 0.01131 0.00000 0.01131 2.62988 R9 2.61185 0.00525 0.01634 0.00000 0.01634 2.62819 R10 2.59311 0.00546 0.00965 0.00000 0.00965 2.60276 R11 2.05594 -0.00345 -0.01114 0.00000 -0.01114 2.04480 R12 2.59906 0.01541 0.01898 0.00000 0.01898 2.61804 R13 2.76898 0.00683 0.01342 0.00000 0.01342 2.78240 R14 2.59275 0.00787 0.01581 0.00000 0.01581 2.60856 R15 2.77084 0.00717 0.01044 0.00000 0.01044 2.78128 R16 2.61500 0.00443 0.00641 0.00000 0.00641 2.62142 R17 2.05522 -0.00412 -0.01279 0.00000 -0.01279 2.04243 R18 2.05401 -0.00361 -0.01280 0.00000 -0.01280 2.04121 R19 2.27407 0.01207 0.01447 0.00000 0.01447 2.28853 R20 2.26875 0.01453 0.01773 0.00000 0.01773 2.28648 R21 2.27047 0.01344 0.01736 0.00000 0.01736 2.28783 R22 2.27149 0.01226 0.01510 0.00000 0.01510 2.28659 A1 1.84194 0.00041 0.00220 0.00000 0.00222 1.84416 A2 1.90586 0.00332 0.01340 0.00000 0.01342 1.91929 A3 1.90551 0.00326 0.01367 0.00000 0.01369 1.91921 A4 1.94308 -0.00182 -0.00651 0.00000 -0.00649 1.93659 A5 1.94361 -0.00191 -0.00700 0.00000 -0.00699 1.93662 A6 1.92168 -0.00286 -0.01439 0.00000 -0.01435 1.90733 A7 1.96300 0.01988 0.03690 0.00000 0.03690 1.99990 A8 1.98660 -0.01007 -0.02587 0.00000 -0.02587 1.96072 A9 2.12820 0.01728 0.03463 0.00000 0.03463 2.16282 A10 2.16838 -0.00721 -0.00875 0.00000 -0.00875 2.15963 A11 2.05319 -0.00102 -0.00615 0.00000 -0.00614 2.04705 A12 2.12390 0.00032 0.01336 0.00000 0.01336 2.13726 A13 2.10603 0.00069 -0.00718 0.00000 -0.00718 2.09885 A14 2.07044 0.00228 0.01102 0.00000 0.01102 2.08146 A15 2.10726 -0.00133 -0.00756 0.00000 -0.00756 2.09970 A16 2.10538 -0.00096 -0.00343 0.00000 -0.00342 2.10196 A17 2.10742 -0.00233 -0.00473 0.00000 -0.00474 2.10268 A18 2.06844 -0.00721 -0.01092 0.00000 -0.01091 2.05753 A19 2.10430 0.00952 0.01613 0.00000 0.01613 2.12043 A20 2.11153 -0.00260 -0.00653 0.00000 -0.00654 2.10499 A21 2.10576 0.00973 0.01486 0.00000 0.01486 2.12063 A22 2.06333 -0.00718 -0.00810 0.00000 -0.00809 2.05524 A23 2.07449 0.00192 0.00843 0.00000 0.00843 2.08292 A24 2.07543 -0.00054 0.00097 0.00000 0.00097 2.07640 A25 2.13323 -0.00139 -0.00940 0.00000 -0.00940 2.12383 A26 2.09639 0.00002 -0.00099 0.00000 -0.00099 2.09540 A27 2.09149 -0.00032 -0.00115 0.00000 -0.00115 2.09034 A28 2.09528 0.00030 0.00215 0.00000 0.00215 2.09743 A29 2.04825 -0.00468 -0.01202 0.00000 -0.01135 2.03690 A30 2.03385 0.00059 0.00172 0.00000 0.00238 2.03623 A31 2.19052 0.00537 0.01752 0.00000 0.01818 2.20870 A32 2.03500 0.00147 -0.00165 0.00000 -0.00132 2.03369 A33 2.04996 -0.00533 -0.01197 0.00000 -0.01163 2.03833 A34 2.19814 0.00399 0.01129 0.00000 0.01163 2.20977 D1 -3.13893 -0.00006 0.00037 0.00000 0.00037 -3.13856 D2 -1.04849 -0.00025 0.00099 0.00000 0.00100 -1.04749 D3 1.05338 0.00026 0.00021 0.00000 0.00019 1.05357 D4 -3.13646 -0.00011 -0.00311 0.00000 -0.00310 -3.13955 D5 0.00014 0.00010 -0.00045 0.00000 -0.00046 -0.00032 D6 3.14150 0.00012 0.00181 0.00000 0.00182 -3.13987 D7 0.01148 0.00024 -0.00200 0.00000 -0.00199 0.00949 D8 0.00504 -0.00018 -0.00095 0.00000 -0.00096 0.00408 D9 -3.12498 -0.00006 -0.00477 0.00000 -0.00477 -3.12975 D10 -3.12964 0.00018 -0.00196 0.00000 -0.00197 -3.13161 D11 -0.00333 -0.00015 0.00108 0.00000 0.00107 -0.00225 D12 0.00051 0.00006 0.00189 0.00000 0.00189 0.00240 D13 3.12682 -0.00027 0.00492 0.00000 0.00494 3.13176 D14 3.13592 0.00015 0.00093 0.00000 0.00093 3.13685 D15 -0.01353 0.00000 0.00342 0.00000 0.00342 -0.01011 D16 0.00625 0.00028 -0.00300 0.00000 -0.00301 0.00324 D17 3.13998 0.00013 -0.00051 0.00000 -0.00051 3.13946 D18 -0.01002 -0.00074 -0.00033 0.00000 -0.00034 -0.01035 D19 3.04849 -0.00050 0.00729 0.00000 0.00732 3.05581 D20 -3.13635 -0.00041 -0.00334 0.00000 -0.00335 -3.13969 D21 -0.07784 -0.00017 0.00428 0.00000 0.00431 -0.07353 D22 0.01296 0.00110 -0.00017 0.00000 -0.00017 0.01280 D23 -3.05037 0.00210 -0.00351 0.00000 -0.00350 -3.05387 D24 -3.04384 0.00167 -0.00679 0.00000 -0.00677 -3.05061 D25 0.17602 0.00266 -0.01013 0.00000 -0.01010 0.16592 D26 -2.39500 0.00651 0.05108 0.00000 0.05109 -2.34391 D27 0.75951 -0.00326 -0.01490 0.00000 -0.01491 0.74461 D28 0.66366 0.00617 0.05778 0.00000 0.05778 0.72145 D29 -2.46501 -0.00361 -0.00820 0.00000 -0.00821 -2.47323 D30 -0.00600 -0.00078 -0.00101 0.00000 -0.00101 -0.00701 D31 -3.13866 -0.00031 -0.00064 0.00000 -0.00065 -3.13931 D32 3.05918 -0.00102 0.00319 0.00000 0.00321 3.06240 D33 -0.07347 -0.00054 0.00356 0.00000 0.00357 -0.06991 D34 -2.55079 0.00595 0.06333 0.00000 0.06331 -2.48748 D35 0.73778 -0.00339 -0.03157 0.00000 -0.03156 0.70622 D36 0.66695 0.00674 0.06005 0.00000 0.06003 0.72698 D37 -2.32767 -0.00260 -0.03485 0.00000 -0.03483 -2.36250 D38 -0.00350 0.00010 0.00255 0.00000 0.00255 -0.00095 D39 -3.13721 0.00025 0.00007 0.00000 0.00006 -3.13715 D40 3.12885 -0.00039 0.00224 0.00000 0.00224 3.13109 D41 -0.00486 -0.00024 -0.00025 0.00000 -0.00025 -0.00510 Item Value Threshold Converged? Maximum Force 0.019878 0.000450 NO RMS Force 0.005873 0.000300 NO Maximum Displacement 0.129177 0.001800 NO RMS Displacement 0.036160 0.001200 NO Predicted change in Energy=-8.092768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023752 -0.002049 0.001740 2 8 0 -0.020766 0.000603 1.432605 3 6 0 1.175386 0.005933 2.025544 4 6 0 1.070500 0.005672 3.515625 5 6 0 2.259432 0.013125 4.238910 6 6 0 2.210149 0.001181 5.615297 7 6 0 0.991755 -0.005682 6.274709 8 6 0 -0.191795 -0.015874 5.564372 9 6 0 -0.152444 -0.010744 4.177744 10 1 0 -1.070455 -0.014436 3.608541 11 1 0 -1.127226 -0.018892 6.105762 12 7 0 0.910304 0.091514 7.741026 13 8 0 0.051814 -0.568395 8.283365 14 8 0 1.670944 0.864852 8.277088 15 7 0 3.482454 -0.102021 6.349117 16 8 0 3.515375 -0.892418 7.265583 17 8 0 4.403497 0.568012 5.940631 18 1 0 3.211422 0.016708 3.724553 19 8 0 2.217817 0.008082 1.430674 20 1 0 -1.011294 -0.003122 -0.323508 21 1 0 0.543141 0.885042 -0.355552 22 1 0 0.543950 -0.890037 -0.352156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431560 0.000000 3 C 2.328542 1.335060 0.000000 4 C 3.666487 2.351565 1.493768 0.000000 5 C 4.790836 3.615910 2.464588 1.391674 0.000000 6 C 6.024314 4.740452 3.735917 2.389025 1.377320 7 C 6.347219 4.946838 4.253147 2.760231 2.398298 8 C 5.566824 4.135338 3.793806 2.406495 2.786790 9 C 4.179729 2.748319 2.528908 1.390778 2.412769 10 H 3.769145 2.415941 2.747744 2.143064 3.389140 11 H 6.211611 4.802398 4.685170 3.396971 3.867248 12 N 7.790461 6.377408 5.722266 4.229308 3.753812 13 O 8.301015 6.874731 6.383775 4.909034 4.644281 14 O 8.482107 7.103221 6.329701 4.875474 4.168769 15 N 7.229233 6.037811 4.901785 3.722606 2.441723 16 O 8.108490 6.879347 5.808665 4.565760 3.399728 17 O 7.401187 6.341794 5.105344 4.160018 2.792986 18 H 4.901115 3.962363 2.651827 2.151121 1.082064 19 O 2.618373 2.238596 1.200224 2.379782 2.808549 20 H 1.084946 2.016208 3.209314 4.367251 5.613695 21 H 1.088280 2.073097 2.615757 4.004674 4.981464 22 H 1.088288 2.073045 2.618193 4.004907 4.983620 6 7 8 9 10 6 C 0.000000 7 C 1.385408 0.000000 8 C 2.402544 1.380389 0.000000 9 C 2.765600 2.388824 1.387195 0.000000 10 H 3.845734 3.370644 2.144136 1.080162 0.000000 11 H 3.373282 2.125747 1.080807 2.160444 2.497870 12 N 2.493287 1.471791 2.442126 3.719794 4.583892 13 O 3.478708 2.287976 2.785237 4.148351 4.839456 14 O 2.849877 2.286623 3.406508 4.571217 5.484865 15 N 1.472380 2.493671 3.758104 4.235053 5.314829 16 O 2.285953 2.852506 4.171997 4.874936 5.930822 17 O 2.288649 3.475732 4.647494 4.919281 5.978464 18 H 2.139557 3.380935 3.868835 3.394368 4.283561 19 O 4.184636 4.996808 4.784795 3.628345 3.944153 20 H 6.756265 6.895555 5.944651 4.582461 3.932510 21 H 6.261882 6.704849 6.033016 4.673013 4.373418 22 H 6.259472 6.700594 6.025844 4.666704 4.365788 11 12 13 14 15 11 H 0.000000 12 N 2.614921 0.000000 13 O 2.536542 1.211039 0.000000 14 O 3.650399 1.209953 2.162364 0.000000 15 N 4.616848 2.931010 3.965868 2.816644 0.000000 16 O 4.864358 2.824989 3.624517 2.740998 1.210670 17 O 5.564227 3.958644 5.071189 3.607491 1.210010 18 H 4.949272 4.629557 5.577476 4.880369 2.641192 19 O 5.748608 6.444928 7.209942 6.921453 5.079617 20 H 6.430334 8.290851 8.690684 9.050857 8.045338 21 H 6.734671 8.143653 8.774096 8.706022 7.386910 22 H 6.727290 8.160715 8.655512 8.877703 7.359541 16 17 18 19 20 16 O 0.000000 17 O 2.162664 0.000000 18 H 3.668487 2.576040 0.000000 19 O 6.044893 5.042859 2.499841 0.000000 20 H 8.881210 8.299734 5.849659 3.674838 0.000000 21 H 8.371096 7.392211 4.951867 2.600808 1.790567 22 H 8.176756 7.524705 4.955517 2.605174 1.790593 21 22 21 H 0.000000 22 H 1.775082 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.028057 -0.393103 0.004003 2 8 0 3.639127 -0.739426 -0.013261 3 6 0 2.806229 0.303721 0.009350 4 6 0 1.372210 -0.114198 -0.007245 5 6 0 0.413463 0.894364 0.011826 6 6 0 -0.921262 0.554490 0.009526 7 6 0 -1.307568 -0.775550 -0.023876 8 6 0 -0.362624 -1.781675 -0.040178 9 6 0 0.984193 -1.449536 -0.031250 10 1 0 1.734966 -2.225945 -0.047937 11 1 0 -0.693529 -2.810193 -0.068401 12 7 0 -2.723017 -1.162685 -0.137007 13 8 0 -3.073254 -2.135508 0.493519 14 8 0 -3.405593 -0.510419 -0.893727 15 7 0 -1.908324 1.639023 0.141440 16 8 0 -2.813484 1.453984 0.923852 17 8 0 -1.702121 2.644914 -0.498707 18 1 0 0.714444 1.933352 0.039695 19 8 0 3.166727 1.448062 0.041937 20 1 0 5.565221 -1.335411 -0.020857 21 1 0 5.270026 0.215945 -0.864827 22 1 0 5.260854 0.163948 0.909470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0901626 0.3101822 0.2502061 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.7003493536 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.86D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000901 0.000117 -0.000045 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001920 -0.000256 0.000126 Ang= 0.22 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) = -869.047395252 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000324154 0.000019225 0.000015159 2 8 0.000879837 0.000117302 0.000971406 3 6 -0.001039551 -0.000231999 -0.002850289 4 6 0.000314658 0.000128505 0.003283927 5 6 -0.000328537 0.000349245 -0.000537740 6 6 0.000177200 0.000539861 -0.000169299 7 6 -0.000734163 -0.000583348 -0.000705501 8 6 0.000385683 -0.000224076 0.000516828 9 6 0.001699295 -0.000052971 -0.001451291 10 1 -0.000612159 0.000002902 -0.000391563 11 1 -0.000372815 -0.000055320 0.000463675 12 7 -0.000486081 0.001890952 0.003221433 13 8 0.001726161 0.000827207 -0.001362621 14 8 -0.002161560 -0.001522415 -0.001357182 15 7 0.002510373 -0.002063237 0.000899186 16 8 0.000161544 0.001648120 -0.002305166 17 8 -0.001957548 -0.000855855 0.000827540 18 1 0.000472999 0.000013521 -0.000128580 19 8 -0.000098287 0.000057388 0.001650839 20 1 -0.000258788 -0.000007463 -0.000207282 21 1 0.000007048 0.000219223 -0.000203489 22 1 0.000038845 -0.000216768 -0.000179993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283927 RMS 0.001148552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922265 RMS 0.000807657 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.00694 0.00727 0.00946 0.01200 Eigenvalues --- 0.01451 0.01740 0.01764 0.01832 0.02149 Eigenvalues --- 0.02179 0.02206 0.02248 0.02251 0.02264 Eigenvalues --- 0.02457 0.10275 0.10654 0.11564 0.15965 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.22333 0.23131 0.24337 0.24620 0.24956 Eigenvalues --- 0.24965 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25398 0.30094 0.33749 0.35019 Eigenvalues --- 0.35215 0.35430 0.35640 0.35933 0.36313 Eigenvalues --- 0.36492 0.36603 0.40481 0.42773 0.43173 Eigenvalues --- 0.46554 0.47314 0.48255 0.49708 0.57433 Eigenvalues --- 0.90365 0.96886 0.97078 0.97388 1.02451 RFO step: Lambda=-4.30517027D-04 EMin= 6.78821081D-03 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.02971059 RMS(Int)= 0.00068732 Iteration 2 RMS(Cart)= 0.00075924 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70526 0.00055 0.00000 -0.00134 -0.00133 2.70392 R2 2.05025 0.00032 0.00000 0.00201 0.00201 2.05226 R3 2.05655 0.00024 0.00000 0.00239 0.00239 2.05894 R4 2.05657 0.00025 0.00000 0.00241 0.00241 2.05898 R5 2.52290 -0.00045 0.00000 -0.00420 -0.00420 2.51870 R6 2.82281 0.00073 0.00000 0.00569 0.00569 2.82850 R7 2.26809 -0.00091 0.00000 -0.00324 -0.00324 2.26485 R8 2.62988 -0.00078 0.00000 -0.00375 -0.00375 2.62613 R9 2.62819 -0.00159 0.00000 -0.00644 -0.00644 2.62175 R10 2.60276 -0.00017 0.00000 -0.00193 -0.00193 2.60083 R11 2.04480 0.00048 0.00000 0.00324 0.00324 2.04805 R12 2.61804 0.00154 0.00000 0.00015 0.00015 2.61819 R13 2.78240 0.00042 0.00000 -0.00120 -0.00120 2.78120 R14 2.60856 -0.00056 0.00000 -0.00376 -0.00376 2.60480 R15 2.78128 0.00063 0.00000 -0.00005 -0.00004 2.78124 R16 2.62142 0.00021 0.00000 -0.00074 -0.00074 2.62068 R17 2.04243 0.00055 0.00000 0.00371 0.00371 2.04614 R18 2.04121 0.00072 0.00000 0.00418 0.00418 2.04539 R19 2.28853 -0.00230 0.00000 -0.00486 -0.00485 2.28368 R20 2.28648 -0.00292 0.00000 -0.00606 -0.00605 2.28043 R21 2.28783 -0.00282 0.00000 -0.00591 -0.00591 2.28192 R22 2.28659 -0.00224 0.00000 -0.00491 -0.00491 2.28168 A1 1.84416 0.00007 0.00000 -0.00013 -0.00013 1.84403 A2 1.91929 0.00018 0.00000 -0.00110 -0.00110 1.91819 A3 1.91921 0.00012 0.00000 -0.00157 -0.00157 1.91764 A4 1.93659 -0.00017 0.00000 -0.00006 -0.00006 1.93653 A5 1.93662 -0.00016 0.00000 0.00001 0.00000 1.93663 A6 1.90733 -0.00002 0.00000 0.00269 0.00269 1.91002 A7 1.99990 0.00174 0.00001 0.00052 0.00052 2.00043 A8 1.96072 -0.00052 0.00000 0.00244 0.00243 1.96316 A9 2.16282 0.00182 0.00001 0.00122 0.00122 2.16404 A10 2.15963 -0.00131 0.00000 -0.00365 -0.00365 2.15598 A11 2.04705 0.00036 0.00000 0.00275 0.00274 2.04979 A12 2.13726 -0.00142 0.00000 -0.00767 -0.00768 2.12958 A13 2.09885 0.00106 0.00000 0.00489 0.00488 2.10373 A14 2.08146 -0.00041 0.00000 -0.00372 -0.00373 2.07773 A15 2.09970 0.00031 0.00000 0.00282 0.00281 2.10251 A16 2.10196 0.00010 0.00000 0.00080 0.00078 2.10274 A17 2.10268 -0.00035 0.00000 -0.00007 -0.00009 2.10259 A18 2.05753 -0.00135 0.00000 -0.00399 -0.00401 2.05352 A19 2.12043 0.00168 0.00000 0.00317 0.00315 2.12358 A20 2.10499 -0.00002 0.00000 0.00159 0.00156 2.10655 A21 2.12063 0.00156 0.00000 0.00295 0.00292 2.12355 A22 2.05524 -0.00156 0.00000 -0.00538 -0.00540 2.04984 A23 2.08292 -0.00021 0.00000 -0.00216 -0.00217 2.08075 A24 2.07640 -0.00012 0.00000 -0.00124 -0.00124 2.07515 A25 2.12383 0.00033 0.00000 0.00334 0.00333 2.12716 A26 2.09540 -0.00008 0.00000 -0.00068 -0.00069 2.09472 A27 2.09034 0.00004 0.00000 0.00058 0.00058 2.09093 A28 2.09743 0.00005 0.00000 0.00007 0.00007 2.09750 A29 2.03690 -0.00060 0.00000 0.00010 0.00009 2.03699 A30 2.03623 0.00026 0.00000 0.00099 0.00098 2.03722 A31 2.20870 0.00033 0.00000 -0.00132 -0.00132 2.20738 A32 2.03369 0.00041 0.00000 0.00157 0.00155 2.03524 A33 2.03833 -0.00047 0.00000 -0.00022 -0.00025 2.03809 A34 2.20977 0.00006 0.00000 -0.00192 -0.00194 2.20782 D1 -3.13856 -0.00003 0.00000 -0.00170 -0.00170 -3.14026 D2 -1.04749 -0.00009 0.00000 -0.00244 -0.00244 -1.04993 D3 1.05357 0.00006 0.00000 -0.00080 -0.00080 1.05277 D4 -3.13955 -0.00001 0.00000 -0.00070 -0.00071 -3.14026 D5 -0.00032 0.00006 0.00000 0.00336 0.00337 0.00305 D6 -3.13987 0.00001 0.00000 0.00125 0.00126 -3.13861 D7 0.00949 0.00010 0.00000 0.00734 0.00732 0.01681 D8 0.00408 -0.00006 0.00000 -0.00282 -0.00281 0.00127 D9 -3.12975 0.00003 0.00000 0.00327 0.00326 -3.12649 D10 -3.13161 0.00011 0.00000 0.00496 0.00499 -3.12663 D11 -0.00225 -0.00009 0.00000 -0.00466 -0.00463 -0.00688 D12 0.00240 0.00001 0.00000 -0.00104 -0.00104 0.00136 D13 3.13176 -0.00019 0.00000 -0.01067 -0.01066 3.12110 D14 3.13685 0.00004 0.00000 0.00061 0.00062 3.13747 D15 -0.01011 -0.00005 0.00000 -0.00426 -0.00425 -0.01437 D16 0.00324 0.00013 0.00000 0.00688 0.00688 0.01012 D17 3.13946 0.00004 0.00000 0.00201 0.00201 3.14147 D18 -0.01035 -0.00027 0.00000 -0.01002 -0.01000 -0.02036 D19 3.05581 -0.00041 0.00000 -0.02289 -0.02285 3.03296 D20 -3.13969 -0.00007 0.00000 -0.00040 -0.00040 -3.14009 D21 -0.07353 -0.00021 0.00000 -0.01327 -0.01324 -0.08678 D22 0.01280 0.00040 0.00000 0.01545 0.01545 0.02824 D23 -3.05387 0.00069 0.00000 0.02911 0.02913 -3.02473 D24 -3.05061 0.00068 0.00000 0.02912 0.02914 -3.02147 D25 0.16592 0.00097 0.00000 0.04277 0.04282 0.20874 D26 -2.34391 0.00045 0.00001 0.05831 0.05831 -2.28559 D27 0.74461 0.00052 0.00000 0.04736 0.04736 0.79196 D28 0.72145 0.00021 0.00001 0.04514 0.04515 0.76660 D29 -2.47323 0.00028 0.00000 0.03419 0.03419 -2.43903 D30 -0.00701 -0.00025 0.00000 -0.00945 -0.00944 -0.01645 D31 -3.13931 -0.00010 0.00000 -0.00217 -0.00217 -3.14148 D32 3.06240 -0.00040 0.00000 -0.02227 -0.02223 3.04017 D33 -0.06991 -0.00024 0.00000 -0.01498 -0.01496 -0.08487 D34 -2.48748 0.00024 0.00001 0.04534 0.04536 -2.44212 D35 0.70622 0.00038 0.00000 0.04997 0.04997 0.75619 D36 0.72698 0.00047 0.00001 0.05834 0.05834 0.78532 D37 -2.36250 0.00060 -0.00001 0.06297 0.06295 -2.29955 D38 -0.00095 -0.00001 0.00000 -0.00163 -0.00162 -0.00257 D39 -3.13715 0.00008 0.00000 0.00326 0.00327 -3.13388 D40 3.13109 -0.00017 0.00000 -0.00915 -0.00914 3.12195 D41 -0.00510 -0.00008 0.00000 -0.00426 -0.00425 -0.00936 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.157699 0.001800 NO RMS Displacement 0.029701 0.001200 NO Predicted change in Energy=-2.211078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021388 0.000116 0.007309 2 8 0 -0.019798 0.000969 1.437570 3 6 0 1.175405 0.009056 2.027383 4 6 0 1.076619 0.007750 3.520897 5 6 0 2.264892 0.019415 4.241390 6 6 0 2.212701 0.000590 5.616571 7 6 0 0.992772 -0.005253 6.273312 8 6 0 -0.188515 -0.025826 5.563297 9 6 0 -0.145379 -0.020814 4.177175 10 1 0 -1.063617 -0.029524 3.604209 11 1 0 -1.125324 -0.029781 6.106220 12 7 0 0.902479 0.120861 7.736883 13 8 0 0.082427 -0.571628 8.292200 14 8 0 1.611766 0.948303 8.255047 15 7 0 3.484052 -0.127764 6.346795 16 8 0 3.526653 -0.965403 7.215533 17 8 0 4.398726 0.565835 5.972444 18 1 0 3.219083 0.022588 3.727497 19 8 0 2.215967 0.018263 1.432767 20 1 0 -1.015455 -0.005356 -0.315719 21 1 0 0.535977 0.891740 -0.349492 22 1 0 0.544893 -0.887081 -0.347618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430854 0.000000 3 C 2.326485 1.332837 0.000000 4 C 3.668633 2.354235 1.496777 0.000000 5 C 4.791776 3.616843 2.467573 1.389690 0.000000 6 C 6.022099 4.737942 3.736084 2.383817 1.376300 7 C 6.340852 4.940621 4.249879 2.753723 2.397417 8 C 5.560012 4.129262 3.790010 2.402726 2.787237 9 C 4.173252 2.742568 2.523284 1.387370 2.411461 10 H 3.757100 2.405164 2.738811 2.142182 3.389302 11 H 6.205849 4.797857 4.683137 3.396154 3.869571 12 N 7.780567 6.367599 5.717113 4.221097 3.752990 13 O 8.304820 6.879263 6.385900 4.908099 4.639132 14 O 8.453020 7.073714 6.313192 4.856254 4.171193 15 N 7.224644 6.032746 4.899581 3.714808 2.437365 16 O 8.073264 6.848068 5.778826 4.538726 3.377490 17 O 7.420509 6.356690 5.124774 4.166286 2.801494 18 H 4.905666 3.966684 2.658419 2.152453 1.083779 19 O 2.616952 2.235836 1.198508 2.378762 2.809049 20 H 1.086011 2.016283 3.207834 4.369961 5.615027 21 H 1.089543 2.072668 2.614868 4.006699 4.982599 22 H 1.089564 2.072295 2.615576 4.006103 4.983887 6 7 8 9 10 6 C 0.000000 7 C 1.385486 0.000000 8 C 2.401953 1.378399 0.000000 9 C 2.762763 2.385250 1.386802 0.000000 10 H 3.845097 3.369486 2.145656 1.082371 0.000000 11 H 3.373884 2.124818 1.082771 2.163698 2.502772 12 N 2.495371 1.471767 2.436445 3.713435 4.578989 13 O 3.467635 2.285917 2.796108 4.157971 4.856393 14 O 2.867201 2.284666 3.381636 4.544864 5.453817 15 N 1.471746 2.495373 3.756596 4.229830 5.311565 16 O 2.283920 2.868837 4.173148 4.858774 5.915075 17 O 2.285794 3.466582 4.643301 4.920979 5.983325 18 H 2.140534 3.382072 3.870947 3.394657 4.284791 19 O 4.183842 4.992758 4.779618 3.620670 3.933588 20 H 6.753746 6.888273 5.936924 4.576392 3.920298 21 H 6.260947 6.698865 6.027262 4.667731 4.363391 22 H 6.256285 6.694396 6.018186 4.658396 4.351971 11 12 13 14 15 11 H 0.000000 12 N 2.606480 0.000000 13 O 2.555536 1.208471 0.000000 14 O 3.614660 1.206749 2.156490 0.000000 15 N 4.616690 2.942564 3.943688 2.881806 0.000000 16 O 4.873075 2.887571 3.630009 2.899941 1.207543 17 O 5.557678 3.941446 5.030461 3.622666 1.207414 18 H 4.953276 4.631576 5.570298 4.892763 2.636956 19 O 5.745233 6.440315 7.207758 6.911840 5.077109 20 H 6.422925 8.278816 8.696107 9.014976 8.040500 21 H 6.729439 8.131300 8.776446 8.671714 7.387205 22 H 6.721356 8.154936 8.657936 8.860740 7.350537 16 17 18 19 20 16 O 0.000000 17 O 2.156496 0.000000 18 H 3.638285 2.593542 0.000000 19 O 6.010480 5.066847 2.504405 0.000000 20 H 8.847157 8.317488 5.854886 3.674214 0.000000 21 H 8.344023 7.415788 4.957451 2.600341 1.792446 22 H 8.130085 7.543619 4.958362 2.604210 1.792525 21 22 21 H 0.000000 22 H 1.778844 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.021554 -0.398823 0.003541 2 8 0 3.632308 -0.741193 -0.007561 3 6 0 2.803252 0.302369 0.002348 4 6 0 1.364351 -0.109692 -0.008070 5 6 0 0.409041 0.899561 -0.002733 6 6 0 -0.924095 0.557693 0.006005 7 6 0 -1.308203 -0.773321 -0.014876 8 6 0 -0.364634 -1.778133 -0.011248 9 6 0 0.981073 -1.443068 -0.006268 10 1 0 1.735128 -2.219540 -0.010589 11 1 0 -0.697323 -2.808389 -0.028070 12 7 0 -2.719301 -1.168297 -0.152335 13 8 0 -3.090578 -2.100373 0.521304 14 8 0 -3.373494 -0.568626 -0.970057 15 7 0 -1.906840 1.643373 0.152793 16 8 0 -2.767145 1.485304 0.985288 17 8 0 -1.732434 2.629711 -0.521423 18 1 0 0.709680 1.940656 0.014998 19 8 0 3.164554 1.445039 0.016164 20 1 0 5.556391 -1.343937 -0.007852 21 1 0 5.263875 0.196654 -0.876113 22 1 0 5.255510 0.170605 0.902521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0810832 0.3105779 0.2512287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.5111526114 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.20D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.95D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003743 -0.000194 0.000100 Ang= 0.43 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) = -869.047085235 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0031 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 -0.000323183 -0.000003848 -0.000848507 2 8 -0.000790744 -0.000097617 0.000921825 3 6 -0.000977205 0.000532531 0.000899348 4 6 -0.000224126 -0.000110514 -0.001654072 5 6 0.001563407 -0.000464087 -0.000565983 6 6 -0.000289975 0.000305066 0.000331028 7 6 0.000271054 -0.000087280 -0.000067402 8 6 -0.001589314 0.000411723 0.001037041 9 6 -0.001840889 0.000020047 -0.000939954 10 1 0.000730646 -0.000133355 0.000396754 11 1 0.000594755 -0.000072867 -0.000456811 12 7 -0.001437572 -0.001691699 0.000101078 13 8 -0.001116144 -0.001173452 0.000063723 14 8 0.004077064 0.001078180 0.000064882 15 7 0.001023289 0.000547918 -0.002109548 16 8 -0.002341867 -0.000584786 0.003725924 17 8 0.000865184 0.001600439 -0.000567656 18 1 -0.000656357 0.000082547 0.000267164 19 8 0.002616988 -0.000160228 -0.000264760 20 1 0.000440991 -0.000007638 -0.000052669 21 1 -0.000295579 -0.000640972 -0.000118907 22 1 -0.000300425 0.000649893 -0.000162497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077064 RMS 0.001121570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109606 RMS 0.001294248 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 3.10D-04 DEPred=-2.21D-04 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.65D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74301. Iteration 1 RMS(Cart)= 0.02204200 RMS(Int)= 0.00037934 Iteration 2 RMS(Cart)= 0.00041935 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70392 0.00116 0.00099 0.00000 0.00099 2.70491 R2 2.05226 -0.00040 -0.00150 0.00000 -0.00150 2.05077 R3 2.05894 -0.00063 -0.00177 0.00000 -0.00177 2.05716 R4 2.05898 -0.00062 -0.00179 0.00000 -0.00179 2.05719 R5 2.51870 0.00128 0.00312 0.00000 0.00312 2.52182 R6 2.82850 -0.00036 -0.00423 0.00000 -0.00423 2.82427 R7 2.26485 0.00240 0.00241 0.00000 0.00241 2.26726 R8 2.62613 0.00134 0.00279 0.00000 0.00279 2.62892 R9 2.62175 0.00173 0.00478 0.00000 0.00478 2.62653 R10 2.60083 0.00063 0.00143 0.00000 0.00143 2.60226 R11 2.04805 -0.00070 -0.00241 0.00000 -0.00241 2.04564 R12 2.61819 -0.00138 -0.00011 0.00000 -0.00011 2.61808 R13 2.78120 0.00000 0.00089 0.00000 0.00089 2.78209 R14 2.60480 0.00100 0.00279 0.00000 0.00279 2.60759 R15 2.78124 -0.00002 0.00003 0.00000 0.00003 2.78127 R16 2.62068 0.00148 0.00055 0.00000 0.00055 2.62123 R17 2.04614 -0.00074 -0.00276 0.00000 -0.00276 2.04338 R18 2.04539 -0.00083 -0.00310 0.00000 -0.00310 2.04228 R19 2.28368 0.00145 0.00361 0.00000 0.00361 2.28729 R20 2.28043 0.00317 0.00450 0.00000 0.00450 2.28492 R21 2.28192 0.00300 0.00439 0.00000 0.00439 2.28632 R22 2.28168 0.00175 0.00365 0.00000 0.00365 2.28533 A1 1.84403 0.00011 0.00010 0.00000 0.00010 1.84413 A2 1.91819 0.00039 0.00082 0.00000 0.00082 1.91901 A3 1.91764 0.00046 0.00116 0.00000 0.00116 1.91880 A4 1.93653 -0.00025 0.00005 0.00000 0.00005 1.93657 A5 1.93663 -0.00027 0.00000 0.00000 0.00000 1.93662 A6 1.91002 -0.00041 -0.00200 0.00000 -0.00200 1.90802 A7 2.00043 0.00179 -0.00039 0.00000 -0.00039 2.00004 A8 1.96316 -0.00098 -0.00181 0.00000 -0.00181 1.96135 A9 2.16404 0.00169 -0.00091 0.00000 -0.00090 2.16314 A10 2.15598 -0.00072 0.00271 0.00000 0.00271 2.15870 A11 2.04979 -0.00034 -0.00203 0.00000 -0.00203 2.04775 A12 2.12958 0.00040 0.00570 0.00000 0.00570 2.13528 A13 2.10373 -0.00006 -0.00363 0.00000 -0.00362 2.10011 A14 2.07773 -0.00057 0.00277 0.00000 0.00278 2.08050 A15 2.10251 0.00021 -0.00209 0.00000 -0.00208 2.10043 A16 2.10274 0.00037 -0.00058 0.00000 -0.00058 2.10216 A17 2.10259 0.00073 0.00007 0.00000 0.00008 2.10266 A18 2.05352 0.00327 0.00298 0.00000 0.00298 2.05650 A19 2.12358 -0.00397 -0.00234 0.00000 -0.00233 2.12125 A20 2.10655 0.00076 -0.00116 0.00000 -0.00115 2.10540 A21 2.12355 -0.00411 -0.00217 0.00000 -0.00217 2.12138 A22 2.04984 0.00338 0.00401 0.00000 0.00401 2.05386 A23 2.08075 -0.00073 0.00161 0.00000 0.00162 2.08237 A24 2.07515 0.00046 0.00092 0.00000 0.00092 2.07608 A25 2.12716 0.00028 -0.00247 0.00000 -0.00247 2.12468 A26 2.09472 -0.00011 0.00051 0.00000 0.00051 2.09523 A27 2.09093 0.00001 -0.00043 0.00000 -0.00043 2.09049 A28 2.09750 0.00010 -0.00005 0.00000 -0.00005 2.09745 A29 2.03699 0.00028 -0.00007 0.00000 -0.00007 2.03692 A30 2.03722 -0.00202 -0.00073 0.00000 -0.00073 2.03649 A31 2.20738 0.00187 0.00098 0.00000 0.00098 2.20836 A32 2.03524 -0.00203 -0.00115 0.00000 -0.00115 2.03409 A33 2.03809 0.00053 0.00018 0.00000 0.00019 2.03827 A34 2.20782 0.00171 0.00144 0.00000 0.00145 2.20927 D1 -3.14026 0.00000 0.00126 0.00000 0.00126 -3.13899 D2 -1.04993 -0.00002 0.00181 0.00000 0.00181 -1.04812 D3 1.05277 0.00001 0.00059 0.00000 0.00059 1.05337 D4 -3.14026 0.00009 0.00053 0.00000 0.00053 -3.13973 D5 0.00305 -0.00011 -0.00250 0.00000 -0.00250 0.00055 D6 -3.13861 -0.00002 -0.00093 0.00000 -0.00094 -3.13954 D7 0.01681 -0.00015 -0.00544 0.00000 -0.00544 0.01137 D8 0.00127 0.00019 0.00208 0.00000 0.00208 0.00336 D9 -3.12649 0.00006 -0.00242 0.00000 -0.00242 -3.12891 D10 -3.12663 -0.00023 -0.00371 0.00000 -0.00371 -3.13033 D11 -0.00688 0.00019 0.00344 0.00000 0.00344 -0.00345 D12 0.00136 -0.00010 0.00077 0.00000 0.00077 0.00213 D13 3.12110 0.00032 0.00792 0.00000 0.00792 3.12902 D14 3.13747 -0.00003 -0.00046 0.00000 -0.00046 3.13701 D15 -0.01437 0.00015 0.00316 0.00000 0.00316 -0.01121 D16 0.01012 -0.00016 -0.00511 0.00000 -0.00511 0.00501 D17 3.14147 0.00002 -0.00149 0.00000 -0.00149 3.13998 D18 -0.02036 0.00054 0.00743 0.00000 0.00743 -0.01293 D19 3.03296 0.00068 0.01698 0.00000 0.01697 3.04993 D20 -3.14009 0.00012 0.00030 0.00000 0.00030 -3.13980 D21 -0.08678 0.00026 0.00984 0.00000 0.00983 -0.07694 D22 0.02824 -0.00073 -0.01148 0.00000 -0.01148 0.01677 D23 -3.02473 -0.00129 -0.02165 0.00000 -0.02165 -3.04639 D24 -3.02147 -0.00126 -0.02165 0.00000 -0.02165 -3.04312 D25 0.20874 -0.00181 -0.03182 0.00000 -0.03183 0.17691 D26 -2.28559 -0.00302 -0.04333 0.00000 -0.04333 -2.32892 D27 0.79196 0.00029 -0.03519 0.00000 -0.03519 0.75678 D28 0.76660 -0.00263 -0.03355 0.00000 -0.03355 0.73305 D29 -2.43903 0.00069 -0.02541 0.00000 -0.02541 -2.46444 D30 -0.01645 0.00048 0.00702 0.00000 0.00701 -0.00943 D31 -3.14148 0.00012 0.00162 0.00000 0.00162 -3.13987 D32 3.04017 0.00065 0.01652 0.00000 0.01651 3.05668 D33 -0.08487 0.00028 0.01112 0.00000 0.01111 -0.07375 D34 -2.44212 0.00025 -0.03370 0.00000 -0.03370 -2.47583 D35 0.75619 -0.00199 -0.03713 0.00000 -0.03713 0.71906 D36 0.78532 -0.00017 -0.04335 0.00000 -0.04335 0.74198 D37 -2.29955 -0.00242 -0.04678 0.00000 -0.04677 -2.34632 D38 -0.00257 -0.00004 0.00120 0.00000 0.00120 -0.00137 D39 -3.13388 -0.00022 -0.00243 0.00000 -0.00243 -3.13631 D40 3.12195 0.00034 0.00679 0.00000 0.00679 3.12874 D41 -0.00936 0.00016 0.00316 0.00000 0.00316 -0.00620 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.116495 0.001800 NO RMS Displacement 0.022063 0.001200 NO Predicted change in Energy=-8.511614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023137 -0.001490 0.003149 2 8 0 -0.020524 0.000695 1.433860 3 6 0 1.175386 0.006736 2.025994 4 6 0 1.072066 0.006201 3.516960 5 6 0 2.260831 0.014736 4.239527 6 6 0 2.210797 0.001031 5.615607 7 6 0 0.992009 -0.005565 6.274335 8 6 0 -0.190967 -0.018433 5.564079 9 6 0 -0.150647 -0.013343 4.177580 10 1 0 -1.068720 -0.018329 3.607412 11 1 0 -1.126751 -0.021690 6.105866 12 7 0 0.908305 0.099080 7.740006 13 8 0 0.059480 -0.569455 8.285512 14 8 0 1.655990 0.886657 8.271688 15 7 0 3.482887 -0.108642 6.348536 16 8 0 3.518310 -0.911446 7.252985 17 8 0 4.402291 0.567600 5.948658 18 1 0 3.213387 0.018208 3.725289 19 8 0 2.217340 0.010704 1.431187 20 1 0 -1.012374 -0.003693 -0.321527 21 1 0 0.541293 0.886770 -0.354018 22 1 0 0.544186 -0.889275 -0.351014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431379 0.000000 3 C 2.328014 1.334488 0.000000 4 C 3.667039 2.352252 1.494541 0.000000 5 C 4.791078 3.616150 2.465356 1.391164 0.000000 6 C 6.023749 4.739810 3.735964 2.387688 1.377058 7 C 6.345589 4.945246 4.252314 2.758562 2.398075 8 C 5.565076 4.133779 3.792835 2.405527 2.786907 9 C 4.178064 2.746840 2.527467 1.389902 2.412436 10 H 3.766052 2.413173 2.745455 2.142837 3.389185 11 H 6.210137 4.801237 4.684655 3.396765 3.867850 12 N 7.787978 6.374942 5.720996 4.227241 3.753638 13 O 8.301893 6.875798 6.384262 4.908747 4.642975 14 O 8.474889 7.095880 6.325656 4.870689 4.169461 15 N 7.228090 6.036545 4.901248 3.720627 2.440607 16 O 8.099652 6.871503 5.801188 4.558954 3.394112 17 O 7.406074 6.345555 5.110262 4.161577 2.795110 18 H 4.902286 3.963475 2.653523 2.151465 1.082505 19 O 2.618008 2.237888 1.199783 2.379521 2.808679 20 H 1.085220 2.016227 3.208934 4.367948 5.614038 21 H 1.088604 2.072987 2.615529 4.005195 4.981757 22 H 1.088616 2.072853 2.617521 4.005216 4.983690 6 7 8 9 10 6 C 0.000000 7 C 1.385428 0.000000 8 C 2.402396 1.379878 0.000000 9 C 2.764877 2.387907 1.387094 0.000000 10 H 3.845577 3.370348 2.144527 1.080729 0.000000 11 H 3.373441 2.125509 1.081312 2.161281 2.499130 12 N 2.493827 1.471785 2.440670 3.718185 4.582658 13 O 3.475918 2.287447 2.787928 4.150724 4.843675 14 O 2.854279 2.286121 3.400233 4.564608 5.477090 15 N 1.472217 2.494113 3.757754 4.233756 5.314042 16 O 2.285434 2.856671 4.172363 4.870928 5.926947 17 O 2.287918 3.473414 4.646435 4.919700 5.979691 18 H 2.139809 3.381231 3.869383 3.394449 4.283886 19 O 4.184436 4.995776 4.783470 3.626377 3.941445 20 H 6.755621 6.893689 5.942667 4.580899 3.929371 21 H 6.261645 6.703317 6.031539 4.671655 4.370843 22 H 6.258658 6.699010 6.023881 4.664570 4.362241 11 12 13 14 15 11 H 0.000000 12 N 2.612749 0.000000 13 O 2.541269 1.210379 0.000000 14 O 3.641363 1.209130 2.160855 0.000000 15 N 4.616840 2.933907 3.960295 2.833141 0.000000 16 O 4.866636 2.840858 3.625820 2.781936 1.209866 17 O 5.562579 3.954286 5.061006 3.611155 1.209343 18 H 4.950307 4.630108 5.575671 4.883588 2.640103 19 O 5.747749 6.443802 7.209349 6.919166 5.078993 20 H 6.428436 8.287816 8.691955 9.041915 8.044136 21 H 6.733333 8.140539 8.774634 8.697433 7.387018 22 H 6.725774 8.159291 8.656026 8.873614 7.357262 16 17 18 19 20 16 O 0.000000 17 O 2.161080 0.000000 18 H 3.660857 2.580444 0.000000 19 O 6.036241 5.048929 2.501014 0.000000 20 H 8.872674 8.304227 5.851005 3.674679 0.000000 21 H 8.364370 7.398168 4.953305 2.600688 1.791050 22 H 8.164967 7.529496 4.956249 2.604927 1.791090 21 22 21 H 0.000000 22 H 1.776049 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.026421 -0.394554 0.003836 2 8 0 3.637410 -0.739874 -0.011867 3 6 0 2.805497 0.303391 0.007581 4 6 0 1.370221 -0.113036 -0.007452 5 6 0 0.412354 0.895717 0.008189 6 6 0 -0.921965 0.555304 0.008680 7 6 0 -1.307702 -0.774996 -0.021642 8 6 0 -0.363105 -1.780816 -0.032910 9 6 0 0.983426 -1.447919 -0.024948 10 1 0 1.735044 -2.224361 -0.038527 11 1 0 -0.694468 -2.809791 -0.058309 12 7 0 -2.722089 -1.164083 -0.141095 13 8 0 -3.077529 -2.126754 0.500735 14 8 0 -3.397627 -0.524948 -0.913849 15 7 0 -1.907963 1.640097 0.144530 16 8 0 -2.801849 1.461772 0.940108 17 8 0 -1.709769 2.641117 -0.504460 18 1 0 0.713242 1.935255 0.033563 19 8 0 3.166199 1.447330 0.035447 20 1 0 5.562991 -1.337599 -0.017660 21 1 0 5.268481 0.211108 -0.867737 22 1 0 5.259514 0.165599 0.907706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0878547 0.3102792 0.2504646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.6407277961 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.88D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000911 -0.000050 0.000024 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002833 0.000145 -0.000077 Ang= -0.33 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) = -869.047447794 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000323697 0.000012726 -0.000206336 2 8 0.000453265 0.000063146 0.000960342 3 6 -0.001026619 -0.000034806 -0.001886564 4 6 0.000177265 0.000062751 0.002014805 5 6 0.000153916 0.000141392 -0.000545946 6 6 0.000058495 0.000486106 -0.000038721 7 6 -0.000478019 -0.000461418 -0.000539775 8 6 -0.000118910 -0.000060322 0.000652665 9 6 0.000792283 -0.000026680 -0.001320887 10 1 -0.000265562 -0.000032473 -0.000188562 11 1 -0.000122663 -0.000061248 0.000227602 12 7 -0.000767068 0.000945383 0.002393901 13 8 0.001007027 0.000370276 -0.001027673 14 8 -0.000263893 -0.001087732 -0.001077597 15 7 0.002110573 -0.001370641 0.000115456 16 8 -0.000715530 0.001304825 -0.000596150 17 8 -0.001253447 -0.000278482 0.000453212 18 1 0.000182616 0.000032416 -0.000025706 19 8 0.000597757 -0.000002164 0.001160886 20 1 -0.000078203 -0.000007705 -0.000167359 21 1 -0.000071868 -0.000002053 -0.000181920 22 1 -0.000047718 0.000006704 -0.000175672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393901 RMS 0.000766230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787184 RMS 0.000499166 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00679 0.00946 0.01199 0.01299 Eigenvalues --- 0.01457 0.01743 0.01820 0.01863 0.02158 Eigenvalues --- 0.02183 0.02247 0.02250 0.02258 0.02456 Eigenvalues --- 0.04331 0.10269 0.10656 0.11553 0.15918 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16127 Eigenvalues --- 0.21360 0.22671 0.24209 0.24686 0.24946 Eigenvalues --- 0.24975 0.24991 0.25000 0.25000 0.25000 Eigenvalues --- 0.25260 0.27352 0.33691 0.34360 0.35012 Eigenvalues --- 0.35430 0.35560 0.35715 0.36266 0.36449 Eigenvalues --- 0.36493 0.38162 0.40471 0.43027 0.45419 Eigenvalues --- 0.46757 0.47355 0.48819 0.52543 0.57607 Eigenvalues --- 0.89661 0.96893 0.97214 0.97429 1.02664 RFO step: Lambda=-3.29753698D-04 EMin= 5.40536996D-03 Quartic linear search produced a step of -0.02205. Iteration 1 RMS(Cart)= 0.02242390 RMS(Int)= 0.00102521 Iteration 2 RMS(Cart)= 0.00096656 RMS(Int)= 0.00060498 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00060498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70491 0.00070 0.00001 0.00071 0.00071 2.70563 R2 2.05077 0.00013 -0.00001 0.00193 0.00192 2.05269 R3 2.05716 0.00001 -0.00001 0.00189 0.00188 2.05904 R4 2.05719 0.00003 -0.00001 0.00195 0.00194 2.05912 R5 2.52182 -0.00001 0.00002 -0.00328 -0.00326 2.51856 R6 2.82427 0.00045 -0.00003 0.00571 0.00567 2.82995 R7 2.26726 -0.00006 0.00002 -0.00258 -0.00256 2.26470 R8 2.62892 -0.00020 0.00002 -0.00340 -0.00338 2.62554 R9 2.62653 -0.00065 0.00004 -0.00646 -0.00642 2.62011 R10 2.60226 -0.00001 0.00001 -0.00152 -0.00151 2.60075 R11 2.04564 0.00017 -0.00002 0.00300 0.00298 2.04862 R12 2.61808 0.00040 0.00000 0.00105 0.00105 2.61912 R13 2.78209 0.00014 0.00001 -0.00060 -0.00059 2.78150 R14 2.60759 -0.00020 0.00002 -0.00329 -0.00327 2.60432 R15 2.78127 0.00031 0.00000 0.00082 0.00082 2.78209 R16 2.62123 0.00058 0.00000 0.00064 0.00064 2.62187 R17 2.04338 0.00022 -0.00002 0.00347 0.00345 2.04683 R18 2.04228 0.00032 -0.00002 0.00412 0.00410 2.04638 R19 2.28729 -0.00138 0.00003 -0.00519 -0.00517 2.28212 R20 2.28492 -0.00134 0.00003 -0.00609 -0.00605 2.27887 R21 2.28632 -0.00134 0.00003 -0.00599 -0.00596 2.28036 R22 2.28533 -0.00125 0.00003 -0.00511 -0.00508 2.28025 A1 1.84413 0.00008 0.00000 0.00026 0.00026 1.84439 A2 1.91901 0.00024 0.00001 0.00068 0.00069 1.91970 A3 1.91880 0.00020 0.00001 0.00010 0.00011 1.91891 A4 1.93657 -0.00019 0.00000 -0.00133 -0.00133 1.93524 A5 1.93662 -0.00019 0.00000 -0.00133 -0.00133 1.93529 A6 1.90802 -0.00012 -0.00002 0.00158 0.00157 1.90959 A7 2.00004 0.00175 0.00000 0.00727 0.00726 2.00730 A8 1.96135 -0.00063 -0.00001 -0.00059 -0.00061 1.96074 A9 2.16314 0.00179 -0.00001 0.00800 0.00799 2.17113 A10 2.15870 -0.00116 0.00002 -0.00741 -0.00739 2.15131 A11 2.04775 0.00017 -0.00002 0.00285 0.00283 2.05058 A12 2.13528 -0.00094 0.00004 -0.00966 -0.00962 2.12567 A13 2.10011 0.00077 -0.00003 0.00676 0.00672 2.10683 A14 2.08050 -0.00058 0.00002 -0.00546 -0.00544 2.07506 A15 2.10043 0.00035 -0.00002 0.00384 0.00382 2.10425 A16 2.10216 0.00023 0.00000 0.00152 0.00150 2.10366 A17 2.10266 0.00006 0.00000 0.00033 0.00031 2.10297 A18 2.05650 0.00035 0.00002 -0.00192 -0.00191 2.05459 A19 2.12125 -0.00041 -0.00002 0.00076 0.00072 2.12197 A20 2.10540 0.00030 -0.00001 0.00264 0.00260 2.10800 A21 2.12138 -0.00054 -0.00002 0.00011 0.00008 2.12146 A22 2.05386 0.00024 0.00003 -0.00349 -0.00348 2.05038 A23 2.08237 -0.00047 0.00001 -0.00354 -0.00354 2.07883 A24 2.07608 0.00009 0.00001 -0.00093 -0.00092 2.07516 A25 2.12468 0.00038 -0.00002 0.00442 0.00440 2.12908 A26 2.09523 -0.00009 0.00000 -0.00090 -0.00090 2.09433 A27 2.09049 0.00003 0.00000 0.00054 0.00054 2.09103 A28 2.09745 0.00006 0.00000 0.00033 0.00033 2.09778 A29 2.03692 -0.00026 0.00000 0.00118 -0.00125 2.03568 A30 2.03649 -0.00054 -0.00001 0.00073 -0.00170 2.03478 A31 2.20836 0.00084 0.00001 0.00450 0.00208 2.21044 A32 2.03409 -0.00045 -0.00001 0.00178 -0.00065 2.03344 A33 2.03827 -0.00009 0.00000 0.00164 -0.00079 2.03748 A34 2.20927 0.00061 0.00001 0.00331 0.00089 2.21016 D1 -3.13899 -0.00002 0.00001 -0.00268 -0.00267 3.14152 D2 -1.04812 -0.00008 0.00001 -0.00375 -0.00374 -1.05186 D3 1.05337 0.00005 0.00000 -0.00130 -0.00129 1.05207 D4 -3.13973 0.00003 0.00000 0.00055 0.00054 -3.13919 D5 0.00055 0.00002 -0.00002 0.00319 0.00318 0.00373 D6 -3.13954 0.00000 -0.00001 0.00175 0.00175 -3.13779 D7 0.01137 0.00003 -0.00004 0.00789 0.00783 0.01920 D8 0.00336 0.00001 0.00002 -0.00089 -0.00086 0.00250 D9 -3.12891 0.00003 -0.00002 0.00524 0.00521 -3.12370 D10 -3.13033 0.00002 -0.00003 0.00443 0.00443 -3.12590 D11 -0.00345 0.00001 0.00003 -0.00310 -0.00304 -0.00649 D12 0.00213 -0.00002 0.00001 -0.00167 -0.00166 0.00047 D13 3.12902 -0.00003 0.00006 -0.00919 -0.00914 3.11988 D14 3.13701 0.00001 0.00000 0.00041 0.00042 3.13743 D15 -0.01121 0.00000 0.00002 -0.00331 -0.00327 -0.01448 D16 0.00501 0.00003 -0.00004 0.00675 0.00671 0.01172 D17 3.13998 0.00003 -0.00001 0.00303 0.00302 -3.14019 D18 -0.01293 -0.00001 0.00006 -0.00810 -0.00803 -0.02096 D19 3.04993 -0.00007 0.00013 -0.01974 -0.01958 3.03035 D20 -3.13980 0.00000 0.00000 -0.00059 -0.00058 -3.14037 D21 -0.07694 -0.00006 0.00008 -0.01222 -0.01213 -0.08907 D22 0.01677 0.00003 -0.00009 0.01301 0.01292 0.02969 D23 -3.04639 0.00004 -0.00017 0.02465 0.02450 -3.02189 D24 -3.04312 0.00005 -0.00017 0.02520 0.02505 -3.01807 D25 0.17691 0.00006 -0.00024 0.03684 0.03663 0.21354 D26 -2.32892 -0.00074 -0.00033 -0.04496 -0.04521 -2.37413 D27 0.75678 0.00042 -0.00027 0.07610 0.07575 0.83253 D28 0.73305 -0.00077 -0.00026 -0.05674 -0.05692 0.67613 D29 -2.46444 0.00039 -0.00019 0.06431 0.06404 -2.40040 D30 -0.00943 -0.00001 0.00005 -0.00778 -0.00771 -0.01715 D31 -3.13987 -0.00003 0.00001 -0.00300 -0.00298 3.14034 D32 3.05668 -0.00005 0.00013 -0.01883 -0.01869 3.03799 D33 -0.07375 -0.00007 0.00008 -0.01405 -0.01396 -0.08771 D34 -2.47583 0.00026 -0.00026 0.08030 0.07998 -2.39585 D35 0.71906 -0.00049 -0.00028 -0.04086 -0.04105 0.67801 D36 0.74198 0.00027 -0.00033 0.09135 0.09093 0.83291 D37 -2.34632 -0.00049 -0.00036 -0.02982 -0.03010 -2.37642 D38 -0.00137 -0.00002 0.00001 -0.00201 -0.00199 -0.00335 D39 -3.13631 -0.00002 -0.00002 0.00173 0.00172 -3.13459 D40 3.12874 0.00000 0.00005 -0.00696 -0.00691 3.12184 D41 -0.00620 0.00000 0.00002 -0.00323 -0.00320 -0.00940 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.107851 0.001800 NO RMS Displacement 0.022642 0.001200 NO Predicted change in Energy=-1.737898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011406 0.000052 0.004064 2 8 0 -0.016387 0.004184 1.435545 3 6 0 1.180244 0.007221 2.022337 4 6 0 1.081526 0.008131 3.516623 5 6 0 2.269053 0.015937 4.237791 6 6 0 2.212157 -0.001930 5.612758 7 6 0 0.989828 -0.002254 6.266098 8 6 0 -0.190223 -0.019894 5.554439 9 6 0 -0.142280 -0.016661 4.167836 10 1 0 -1.058841 -0.023766 3.591183 11 1 0 -1.128179 -0.020814 6.096126 12 7 0 0.898578 0.128780 7.729633 13 8 0 0.110808 -0.595018 8.289941 14 8 0 1.668904 0.895671 8.251875 15 7 0 3.479588 -0.137861 6.348726 16 8 0 3.482781 -0.907410 7.278212 17 8 0 4.386312 0.580622 6.005730 18 1 0 3.224770 0.015064 3.726091 19 8 0 2.223490 0.010351 1.432543 20 1 0 -1.028534 -0.002092 -0.309665 21 1 0 0.525388 0.888708 -0.361089 22 1 0 0.527324 -0.889965 -0.355127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431756 0.000000 3 C 2.332307 1.332764 0.000000 4 C 3.671960 2.352938 1.497544 0.000000 5 C 4.798090 3.616069 2.468566 1.389376 0.000000 6 C 6.025010 4.734506 3.735779 2.381640 1.376259 7 C 6.338010 4.934242 4.248041 2.751022 2.398077 8 C 5.554071 4.122631 3.788754 2.402253 2.789781 9 C 4.166640 2.735270 2.520477 1.386503 2.412567 10 H 3.743450 2.394633 2.734180 2.141903 3.390362 11 H 6.197766 4.791422 4.682452 3.396685 3.872459 12 N 7.777407 6.361465 5.715535 4.218706 3.752852 13 O 8.307812 6.881713 6.386645 4.908222 4.631544 14 O 8.460249 7.077946 6.311519 4.853385 4.152948 15 N 7.232014 6.031696 4.901599 3.713868 2.438256 16 O 8.110928 6.871095 5.810546 4.555633 3.401450 17 O 7.449621 6.372020 5.145395 4.176723 2.815540 18 H 4.917257 3.968856 2.661377 2.153467 1.084082 19 O 2.633244 2.239888 1.198429 2.376443 2.805624 20 H 1.086235 2.017483 3.212012 4.369547 5.617273 21 H 1.089598 2.074559 2.624228 4.015141 4.995177 22 H 1.089642 2.074037 2.623658 4.013000 4.994915 6 7 8 9 10 6 C 0.000000 7 C 1.385981 0.000000 8 C 2.403155 1.378147 0.000000 9 C 2.762497 2.384235 1.387435 0.000000 10 H 3.845344 3.369373 2.146832 1.082897 0.000000 11 H 3.375181 2.124897 1.083138 2.165714 2.505905 12 N 2.494743 1.472221 2.437019 3.713615 4.580560 13 O 3.454668 2.284729 2.811469 4.170168 4.875729 14 O 2.840027 2.282702 3.401584 4.559837 5.477957 15 N 1.471906 2.494819 3.756637 4.229526 5.311723 16 O 2.282130 2.838750 4.153317 4.858903 5.916194 17 O 2.284895 3.455958 4.637775 4.923692 5.987071 18 H 2.141304 3.383327 3.873791 3.396052 4.285911 19 O 4.180248 4.988520 4.776709 3.616549 3.928688 20 H 6.751086 6.878549 5.923748 4.564392 3.901026 21 H 6.270986 6.702918 6.027530 4.666544 4.354634 22 H 6.264416 6.696458 6.016217 4.654914 4.340459 11 12 13 14 15 11 H 0.000000 12 N 2.607387 0.000000 13 O 2.584109 1.207646 0.000000 14 O 3.648406 1.205927 2.156679 0.000000 15 N 4.616169 2.939322 3.914841 2.822896 0.000000 16 O 4.841935 2.820564 3.534316 2.736654 1.206714 17 O 5.547928 3.916669 4.987954 3.539595 1.206654 18 H 4.956462 4.631679 5.558568 4.866098 2.639419 19 O 5.743141 6.436052 7.200959 6.898888 5.076279 20 H 6.406594 8.268083 8.694992 9.021204 8.042124 21 H 6.727343 8.134897 8.787129 8.688546 7.402888 22 H 6.716754 8.157145 8.660120 8.864095 7.363638 16 17 18 19 20 16 O 0.000000 17 O 2.156344 0.000000 18 H 3.679007 2.620266 0.000000 19 O 6.049789 5.090879 2.502588 0.000000 20 H 8.873975 8.339324 5.863294 3.689323 0.000000 21 H 8.386366 7.452385 4.975435 2.621484 1.791882 22 H 8.185529 7.583859 4.975101 2.623606 1.791949 21 22 21 H 0.000000 22 H 1.778683 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.031591 -0.393054 0.002915 2 8 0 3.639413 -0.726876 -0.015195 3 6 0 2.809613 0.315774 0.008699 4 6 0 1.371294 -0.100848 -0.008689 5 6 0 0.412216 0.904250 0.008952 6 6 0 -0.918593 0.553502 0.012567 7 6 0 -1.294532 -0.779956 -0.026196 8 6 0 -0.346376 -1.780072 -0.033892 9 6 0 0.997670 -1.435985 -0.023013 10 1 0 1.757479 -2.207480 -0.035363 11 1 0 -0.674263 -2.811968 -0.063338 12 7 0 -2.703998 -1.179002 -0.173169 13 8 0 -3.084620 -2.088778 0.523856 14 8 0 -3.376841 -0.517053 -0.923746 15 7 0 -1.909730 1.629360 0.175909 16 8 0 -2.820746 1.411418 0.936640 17 8 0 -1.766894 2.608551 -0.514597 18 1 0 0.706998 1.947010 0.040393 19 8 0 3.161909 1.460845 0.039228 20 1 0 5.561078 -1.341220 -0.020160 21 1 0 5.280862 0.212262 -0.868106 22 1 0 5.268882 0.162379 0.909837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1033983 0.3095648 0.2510670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1092.1509604772 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.19D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.03D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000604 0.000146 -0.001961 Ang= -0.24 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) = -869.045752160 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0031 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 0.000233987 -0.000048003 -0.000490076 2 8 -0.000619902 -0.000088679 -0.000193683 3 6 -0.000484454 0.000573391 0.002177577 4 6 -0.000470324 0.000134057 -0.003341786 5 6 0.000755758 -0.000781363 0.000038663 6 6 0.002330139 -0.003747067 -0.003292071 7 6 -0.003774099 0.003808777 0.000359630 8 6 -0.000926350 0.000672298 0.000167767 9 6 -0.002942362 -0.000264889 0.000038416 10 1 0.001116043 -0.000122134 0.000575223 11 1 0.000729498 0.000080440 -0.000591827 12 7 0.014055995 -0.014230555 -0.000001735 13 8 -0.007497081 0.002677765 0.000681463 14 8 -0.002775770 0.007431233 0.000928507 15 7 -0.007620643 0.013906169 0.011257129 16 8 0.002129915 -0.007388868 -0.001537000 17 8 0.004829737 -0.002433778 -0.005796558 18 1 -0.000825463 -0.000056759 0.000350963 19 8 0.001658521 -0.000162311 -0.001700701 20 1 0.000545098 0.000005905 0.000132671 21 1 -0.000223354 -0.000581539 0.000148481 22 1 -0.000224890 0.000615909 0.000088948 ------------------------------------------------------------------- Cartesian Forces: Max 0.014230555 RMS 0.004134539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007415782 RMS 0.002277309 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 DE= 1.70D-03 DEPred=-1.74D-04 R=-9.76D+00 Trust test=-9.76D+00 RLast= 1.93D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91796. Iteration 1 RMS(Cart)= 0.02096442 RMS(Int)= 0.00069779 Iteration 2 RMS(Cart)= 0.00080036 RMS(Int)= 0.00004546 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70563 0.00012 -0.00065 0.00000 -0.00065 2.70497 R2 2.05269 -0.00056 -0.00176 0.00000 -0.00176 2.05093 R3 2.05904 -0.00064 -0.00172 0.00000 -0.00172 2.05732 R4 2.05912 -0.00064 -0.00178 0.00000 -0.00178 2.05735 R5 2.51856 0.00042 0.00299 0.00000 0.00299 2.52155 R6 2.82995 -0.00011 -0.00521 0.00000 -0.00521 2.82474 R7 2.26470 0.00228 0.00235 0.00000 0.00235 2.26705 R8 2.62554 0.00143 0.00310 0.00000 0.00310 2.62864 R9 2.62011 0.00175 0.00590 0.00000 0.00590 2.62601 R10 2.60075 0.00112 0.00139 0.00000 0.00139 2.60214 R11 2.04862 -0.00089 -0.00274 0.00000 -0.00274 2.04588 R12 2.61912 0.00103 -0.00096 0.00000 -0.00096 2.61816 R13 2.78150 0.00102 0.00054 0.00000 0.00054 2.78204 R14 2.60432 0.00150 0.00300 0.00000 0.00300 2.60732 R15 2.78209 0.00100 -0.00076 0.00000 -0.00076 2.78134 R16 2.62187 0.00098 -0.00059 0.00000 -0.00059 2.62128 R17 2.04683 -0.00093 -0.00317 0.00000 -0.00317 2.04367 R18 2.04638 -0.00125 -0.00376 0.00000 -0.00376 2.04262 R19 2.28212 0.00359 0.00474 0.00000 0.00474 2.28686 R20 2.27887 0.00336 0.00555 0.00000 0.00555 2.28443 R21 2.28036 0.00353 0.00547 0.00000 0.00547 2.28583 R22 2.28025 0.00383 0.00466 0.00000 0.00466 2.28491 A1 1.84439 0.00004 -0.00024 0.00000 -0.00024 1.84415 A2 1.91970 0.00005 -0.00063 0.00000 -0.00063 1.91906 A3 1.91891 0.00016 -0.00010 0.00000 -0.00010 1.91881 A4 1.93524 -0.00001 0.00122 0.00000 0.00122 1.93646 A5 1.93529 -0.00002 0.00122 0.00000 0.00122 1.93651 A6 1.90959 -0.00019 -0.00144 0.00000 -0.00144 1.90815 A7 2.00730 -0.00079 -0.00667 0.00000 -0.00667 2.00063 A8 1.96074 0.00025 0.00056 0.00000 0.00056 1.96130 A9 2.17113 -0.00088 -0.00734 0.00000 -0.00734 2.16379 A10 2.15131 0.00063 0.00678 0.00000 0.00678 2.15809 A11 2.05058 -0.00051 -0.00260 0.00000 -0.00260 2.04799 A12 2.12567 0.00154 0.00883 0.00000 0.00883 2.13450 A13 2.10683 -0.00103 -0.00617 0.00000 -0.00617 2.10066 A14 2.07506 0.00126 0.00499 0.00000 0.00499 2.08006 A15 2.10425 -0.00071 -0.00351 0.00000 -0.00351 2.10074 A16 2.10366 -0.00055 -0.00138 0.00000 -0.00138 2.10229 A17 2.10297 -0.00042 -0.00029 0.00000 -0.00029 2.10269 A18 2.05459 0.00004 0.00175 0.00000 0.00176 2.05635 A19 2.12197 0.00039 -0.00066 0.00000 -0.00066 2.12131 A20 2.10800 -0.00056 -0.00239 0.00000 -0.00239 2.10561 A21 2.12146 0.00042 -0.00007 0.00000 -0.00007 2.12139 A22 2.05038 0.00014 0.00319 0.00000 0.00319 2.05357 A23 2.07883 0.00095 0.00325 0.00000 0.00325 2.08208 A24 2.07516 -0.00033 0.00085 0.00000 0.00085 2.07600 A25 2.12908 -0.00062 -0.00404 0.00000 -0.00404 2.12505 A26 2.09433 -0.00020 0.00083 0.00000 0.00083 2.09515 A27 2.09103 0.00000 -0.00050 0.00000 -0.00050 2.09054 A28 2.09778 0.00021 -0.00031 0.00000 -0.00031 2.09747 A29 2.03568 -0.00027 0.00114 0.00000 0.00133 2.03700 A30 2.03478 0.00095 0.00157 0.00000 0.00175 2.03653 A31 2.21044 0.00031 -0.00190 0.00000 -0.00172 2.20872 A32 2.03344 0.00080 0.00060 0.00000 0.00078 2.03422 A33 2.03748 -0.00024 0.00072 0.00000 0.00091 2.03839 A34 2.21016 0.00036 -0.00081 0.00000 -0.00063 2.20953 D1 3.14152 0.00001 0.00245 0.00000 0.00245 -3.13921 D2 -1.05186 0.00004 0.00343 0.00000 0.00343 -1.04843 D3 1.05207 -0.00006 0.00119 0.00000 0.00119 1.05326 D4 -3.13919 0.00009 -0.00050 0.00000 -0.00050 -3.13969 D5 0.00373 -0.00011 -0.00292 0.00000 -0.00292 0.00081 D6 -3.13779 -0.00007 -0.00161 0.00000 -0.00161 -3.13940 D7 0.01920 -0.00010 -0.00719 0.00000 -0.00718 0.01202 D8 0.00250 0.00013 0.00079 0.00000 0.00079 0.00328 D9 -3.12370 0.00009 -0.00479 0.00000 -0.00478 -3.12848 D10 -3.12590 -0.00019 -0.00407 0.00000 -0.00407 -3.12997 D11 -0.00649 0.00003 0.00279 0.00000 0.00279 -0.00370 D12 0.00047 -0.00013 0.00153 0.00000 0.00153 0.00199 D13 3.11988 0.00009 0.00839 0.00000 0.00839 3.12827 D14 3.13743 0.00009 -0.00038 0.00000 -0.00038 3.13704 D15 -0.01448 0.00011 0.00300 0.00000 0.00300 -0.01148 D16 0.01172 0.00005 -0.00616 0.00000 -0.00616 0.00556 D17 -3.14019 0.00006 -0.00277 0.00000 -0.00277 3.14023 D18 -0.02096 0.00025 0.00737 0.00000 0.00737 -0.01359 D19 3.03035 0.00042 0.01798 0.00000 0.01798 3.04832 D20 -3.14037 0.00003 0.00053 0.00000 0.00053 -3.13985 D21 -0.08907 0.00020 0.01114 0.00000 0.01113 -0.07794 D22 0.02969 -0.00030 -0.01186 0.00000 -0.01186 0.01783 D23 -3.02189 -0.00043 -0.02249 0.00000 -0.02249 -3.04438 D24 -3.01807 -0.00046 -0.02300 0.00000 -0.02300 -3.04107 D25 0.21354 -0.00059 -0.03362 0.00000 -0.03362 0.17992 D26 -2.37413 0.00707 0.04150 0.00000 0.04150 -2.33262 D27 0.83253 -0.00713 -0.06954 0.00000 -0.06954 0.76299 D28 0.67613 0.00720 0.05225 0.00000 0.05225 0.72838 D29 -2.40040 -0.00700 -0.05879 0.00000 -0.05879 -2.45919 D30 -0.01715 0.00020 0.00708 0.00000 0.00708 -0.01007 D31 3.14034 0.00006 0.00274 0.00000 0.00274 -3.14011 D32 3.03799 0.00034 0.01716 0.00000 0.01716 3.05514 D33 -0.08771 0.00021 0.01281 0.00000 0.01281 -0.07490 D34 -2.39585 -0.00722 -0.07342 0.00000 -0.07342 -2.46927 D35 0.67801 0.00742 0.03769 0.00000 0.03769 0.71570 D36 0.83291 -0.00731 -0.08347 0.00000 -0.08347 0.74944 D37 -2.37642 0.00732 0.02763 0.00000 0.02764 -2.34878 D38 -0.00335 -0.00008 0.00182 0.00000 0.00182 -0.00153 D39 -3.13459 -0.00010 -0.00158 0.00000 -0.00158 -3.13617 D40 3.12184 0.00006 0.00634 0.00000 0.00634 3.12818 D41 -0.00940 0.00005 0.00294 0.00000 0.00294 -0.00646 Item Value Threshold Converged? Maximum Force 0.007416 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.099013 0.001800 NO RMS Displacement 0.020803 0.001200 NO Predicted change in Energy=-2.274946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022161 -0.001369 0.003200 2 8 0 -0.020196 0.000985 1.433981 3 6 0 1.175776 0.006773 2.025674 4 6 0 1.072836 0.006361 3.516913 5 6 0 2.261500 0.014829 4.239363 6 6 0 2.210906 0.000790 5.615354 7 6 0 0.991826 -0.005276 6.273643 8 6 0 -0.190912 -0.018531 5.563273 9 6 0 -0.149969 -0.013602 4.176764 10 1 0 -1.067922 -0.018759 3.606066 11 1 0 -1.126873 -0.021588 6.105054 12 7 0 0.907504 0.101541 7.739158 13 8 0 0.063540 -0.571655 8.285974 14 8 0 1.657007 0.887406 8.270215 15 7 0 3.482629 -0.111045 6.348539 16 8 0 3.515531 -0.911138 7.255138 17 8 0 4.401165 0.568721 5.953335 18 1 0 3.214316 0.017935 3.725332 19 8 0 2.217835 0.010663 1.431276 20 1 0 -1.013717 -0.003563 -0.320579 21 1 0 0.539984 0.886918 -0.354630 22 1 0 0.542786 -0.889342 -0.351374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431410 0.000000 3 C 2.328367 1.334347 0.000000 4 C 3.667445 2.352308 1.494787 0.000000 5 C 4.791657 3.616144 2.465620 1.391017 0.000000 6 C 6.023859 4.739377 3.735951 2.387193 1.376992 7 C 6.344976 4.944346 4.251967 2.757944 2.398076 8 C 5.564181 4.132866 3.792503 2.405258 2.787144 9 C 4.177130 2.745890 2.526895 1.389623 2.412449 10 H 3.764203 2.411653 2.744534 2.142760 3.389283 11 H 6.209131 4.800434 4.684478 3.396760 3.868230 12 N 7.787135 6.373853 5.720564 4.226553 3.753583 13 O 8.302486 6.876389 6.384590 4.908841 4.642203 14 O 8.473852 7.094564 6.324665 4.869433 4.168281 15 N 7.228430 6.036159 4.901287 3.720080 2.440415 16 O 8.100735 6.871622 5.802094 4.558825 3.394835 17 O 7.409776 6.347859 5.113261 4.162953 2.796902 18 H 4.903518 3.963917 2.654168 2.151629 1.082634 19 O 2.619261 2.238054 1.199672 2.379270 2.808430 20 H 1.085303 2.016330 3.209188 4.368083 5.614308 21 H 1.088686 2.073116 2.616244 4.006015 4.982863 22 H 1.088700 2.072950 2.618025 4.005856 4.984614 6 7 8 9 10 6 C 0.000000 7 C 1.385473 0.000000 8 C 2.402460 1.379736 0.000000 9 C 2.764684 2.387607 1.387122 0.000000 10 H 3.845560 3.370269 2.144716 1.080907 0.000000 11 H 3.373585 2.125459 1.081462 2.161645 2.499685 12 N 2.493903 1.471820 2.440371 3.717817 4.582492 13 O 3.474346 2.287351 2.789945 4.152423 4.846385 14 O 2.853275 2.285967 3.400450 4.564353 5.477286 15 N 1.472192 2.494172 3.757673 4.233423 5.313868 16 O 2.285290 2.855346 4.170956 4.870097 5.926222 17 O 2.287797 3.472127 4.645879 4.920176 5.980445 18 H 2.139932 3.381404 3.869746 3.394584 4.284055 19 O 4.184095 4.995185 4.782919 3.625574 3.940403 20 H 6.755258 6.892457 5.941123 4.579547 3.927048 21 H 6.262420 6.703295 6.031221 4.671242 4.369521 22 H 6.259138 6.698810 6.023261 4.663782 4.360461 11 12 13 14 15 11 H 0.000000 12 N 2.612307 0.000000 13 O 2.544812 1.210155 0.000000 14 O 3.642002 1.208867 2.160612 0.000000 15 N 4.616795 2.934328 3.956764 2.832426 0.000000 16 O 4.864762 2.839295 3.618578 2.778354 1.209608 17 O 5.561537 3.951340 5.055359 3.605537 1.209123 18 H 4.950815 4.630246 5.574447 4.882331 2.640047 19 O 5.747375 6.443183 7.208811 6.917679 5.078779 20 H 6.426654 8.286224 8.692293 9.040372 8.043993 21 H 6.732853 8.140104 8.775788 8.696878 7.388340 22 H 6.725044 8.159141 8.656465 8.872999 7.357803 16 17 18 19 20 16 O 0.000000 17 O 2.160791 0.000000 18 H 3.662436 2.583791 0.000000 19 O 6.037474 5.052462 2.501143 0.000000 20 H 8.872951 8.307253 5.852018 3.675885 0.000000 21 H 8.366328 7.402728 4.955125 2.602396 1.791118 22 H 8.166805 7.534082 4.957797 2.606461 1.791160 21 22 21 H 0.000000 22 H 1.776265 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.026883 -0.394424 0.003766 2 8 0 3.637609 -0.738804 -0.012149 3 6 0 2.805868 0.304410 0.007679 4 6 0 1.370343 -0.112036 -0.007558 5 6 0 0.412374 0.896415 0.008263 6 6 0 -0.921659 0.555150 0.008999 7 6 0 -1.306591 -0.775413 -0.022042 8 6 0 -0.361699 -1.780763 -0.033031 9 6 0 0.984632 -1.446945 -0.024818 10 1 0 1.736925 -2.222982 -0.038306 11 1 0 -0.692775 -2.809979 -0.058781 12 7 0 -2.720594 -1.165328 -0.143765 13 8 0 -3.078147 -2.123823 0.502700 14 8 0 -3.396046 -0.524385 -0.914685 15 7 0 -1.908095 1.639224 0.147123 16 8 0 -2.803514 1.457737 0.939864 17 8 0 -1.714495 2.638635 -0.505313 18 1 0 0.712759 1.936220 0.034155 19 8 0 3.165878 1.448445 0.035784 20 1 0 5.562875 -1.337889 -0.017871 21 1 0 5.269539 0.211228 -0.867750 22 1 0 5.260316 0.165329 0.907898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0890443 0.3102132 0.2505057 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.7478467026 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.89D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000012 -0.000163 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000552 -0.000134 0.001798 Ang= 0.22 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) = -869.047461515 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.000276647 0.000007878 -0.000229230 2 8 0.000366326 0.000050354 0.000867465 3 6 -0.000982234 0.000014930 -0.001555140 4 6 0.000125119 0.000067563 0.001576976 5 6 0.000206584 0.000065685 -0.000498177 6 6 0.000263702 0.000138542 -0.000282212 7 6 -0.000735607 -0.000107332 -0.000434523 8 6 -0.000187005 0.000000633 0.000617257 9 6 0.000488249 -0.000044747 -0.001208268 10 1 -0.000151554 -0.000040107 -0.000126064 11 1 -0.000052390 -0.000050494 0.000163283 12 7 0.000430260 -0.000335519 0.002257332 13 8 0.000355927 0.000622777 -0.000947429 14 8 -0.000497019 -0.000433008 -0.000959610 15 7 0.001360604 -0.000095040 0.001073694 16 8 -0.000499727 0.000637912 -0.000734210 17 8 -0.000824031 -0.000510798 -0.000063492 18 1 0.000101695 0.000025500 0.000006284 19 8 0.000681635 -0.000015268 0.000926988 20 1 -0.000026995 -0.000006571 -0.000142179 21 1 -0.000084484 -0.000049571 -0.000154924 22 1 -0.000062406 0.000056681 -0.000153821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257332 RMS 0.000615909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567246 RMS 0.000403756 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.00944 0.01077 0.01200 0.01455 Eigenvalues --- 0.01743 0.01813 0.01847 0.02154 0.02182 Eigenvalues --- 0.02247 0.02248 0.02258 0.02456 0.03542 Eigenvalues --- 0.10246 0.10656 0.11435 0.11964 0.15832 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16116 Eigenvalues --- 0.20073 0.22557 0.24032 0.24678 0.24948 Eigenvalues --- 0.24984 0.24994 0.25000 0.25000 0.25134 Eigenvalues --- 0.25312 0.26315 0.33657 0.34195 0.35012 Eigenvalues --- 0.35430 0.35533 0.35712 0.36275 0.36490 Eigenvalues --- 0.36572 0.37829 0.40287 0.43015 0.45400 Eigenvalues --- 0.46619 0.47456 0.48923 0.51818 0.57566 Eigenvalues --- 0.90602 0.96894 0.97239 0.97456 1.02869 RFO step: Lambda=-9.72807943D-05 EMin= 6.71441315D-03 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.01235985 RMS(Int)= 0.00006582 Iteration 2 RMS(Cart)= 0.00008870 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70497 0.00066 0.00000 0.00201 0.00201 2.70698 R2 2.05093 0.00008 0.00000 0.00072 0.00072 2.05164 R3 2.05732 -0.00004 0.00000 0.00035 0.00035 2.05767 R4 2.05735 -0.00003 0.00000 0.00041 0.00041 2.05775 R5 2.52155 0.00002 0.00000 -0.00073 -0.00073 2.52082 R6 2.82474 0.00040 0.00000 0.00267 0.00267 2.82741 R7 2.26705 0.00013 0.00000 -0.00050 -0.00050 2.26655 R8 2.62864 -0.00007 0.00000 -0.00109 -0.00109 2.62755 R9 2.62601 -0.00045 0.00000 -0.00277 -0.00277 2.62323 R10 2.60214 0.00007 0.00000 -0.00021 -0.00020 2.60193 R11 2.04588 0.00009 0.00000 0.00103 0.00103 2.04691 R12 2.61816 0.00043 0.00000 0.00148 0.00148 2.61964 R13 2.78204 0.00017 0.00000 0.00041 0.00041 2.78245 R14 2.60732 -0.00007 0.00000 -0.00092 -0.00092 2.60641 R15 2.78134 0.00032 0.00000 0.00128 0.00128 2.78262 R16 2.62128 0.00062 0.00000 0.00156 0.00156 2.62284 R17 2.04367 0.00013 0.00000 0.00124 0.00124 2.04491 R18 2.04262 0.00019 0.00000 0.00163 0.00163 2.04424 R19 2.28686 -0.00103 0.00000 -0.00246 -0.00246 2.28440 R20 2.28443 -0.00100 0.00000 -0.00266 -0.00266 2.28177 R21 2.28583 -0.00099 0.00000 -0.00264 -0.00264 2.28319 R22 2.28491 -0.00089 0.00000 -0.00229 -0.00228 2.28263 A1 1.84415 0.00008 0.00000 0.00046 0.00046 1.84461 A2 1.91906 0.00022 0.00000 0.00178 0.00178 1.92084 A3 1.91881 0.00020 0.00000 0.00146 0.00146 1.92027 A4 1.93646 -0.00017 0.00000 -0.00165 -0.00165 1.93481 A5 1.93651 -0.00018 0.00000 -0.00170 -0.00171 1.93481 A6 1.90815 -0.00013 0.00000 -0.00025 -0.00025 1.90790 A7 2.00063 0.00153 0.00000 0.00866 0.00866 2.00929 A8 1.96130 -0.00055 0.00000 -0.00265 -0.00265 1.95865 A9 2.16379 0.00157 0.00000 0.00899 0.00899 2.17278 A10 2.15809 -0.00101 0.00000 -0.00634 -0.00634 2.15175 A11 2.04799 0.00011 0.00000 0.00128 0.00128 2.04926 A12 2.13450 -0.00074 0.00000 -0.00565 -0.00566 2.12884 A13 2.10066 0.00063 0.00000 0.00435 0.00435 2.10501 A14 2.08006 -0.00043 0.00000 -0.00348 -0.00348 2.07658 A15 2.10074 0.00027 0.00000 0.00237 0.00237 2.10311 A16 2.10229 0.00017 0.00000 0.00109 0.00109 2.10337 A17 2.10269 0.00003 0.00000 0.00029 0.00029 2.10298 A18 2.05635 0.00033 0.00000 0.00054 0.00054 2.05689 A19 2.12131 -0.00036 0.00000 -0.00114 -0.00114 2.12017 A20 2.10561 0.00023 0.00000 0.00185 0.00185 2.10746 A21 2.12139 -0.00047 0.00000 -0.00177 -0.00177 2.11962 A22 2.05357 0.00024 0.00000 -0.00033 -0.00033 2.05324 A23 2.08208 -0.00036 0.00000 -0.00239 -0.00239 2.07969 A24 2.07600 0.00006 0.00000 -0.00032 -0.00032 2.07568 A25 2.12505 0.00030 0.00000 0.00271 0.00271 2.12776 A26 2.09515 -0.00010 0.00000 -0.00068 -0.00069 2.09447 A27 2.09054 0.00003 0.00000 0.00022 0.00022 2.09075 A28 2.09747 0.00007 0.00000 0.00046 0.00046 2.09794 A29 2.03700 -0.00034 0.00000 -0.00187 -0.00189 2.03512 A30 2.03653 -0.00050 0.00000 -0.00255 -0.00257 2.03396 A31 2.20872 0.00081 0.00000 0.00401 0.00399 2.21271 A32 2.03422 -0.00043 0.00000 -0.00188 -0.00188 2.03233 A33 2.03839 -0.00018 0.00000 -0.00114 -0.00114 2.03725 A34 2.20953 0.00060 0.00000 0.00282 0.00282 2.21235 D1 -3.13921 -0.00002 0.00000 -0.00207 -0.00207 -3.14129 D2 -1.04843 -0.00006 0.00000 -0.00283 -0.00283 -1.05126 D3 1.05326 0.00004 0.00000 -0.00109 -0.00109 1.05217 D4 -3.13969 0.00003 0.00000 0.00173 0.00173 -3.13796 D5 0.00081 0.00001 0.00000 0.00092 0.00092 0.00173 D6 -3.13940 0.00000 0.00000 0.00098 0.00098 -3.13842 D7 0.01202 0.00002 0.00000 0.00393 0.00392 0.01594 D8 0.00328 0.00002 0.00000 0.00177 0.00177 0.00506 D9 -3.12848 0.00004 0.00000 0.00472 0.00471 -3.12377 D10 -3.12997 0.00000 0.00000 0.00121 0.00122 -3.12876 D11 -0.00370 0.00001 0.00000 -0.00024 -0.00023 -0.00393 D12 0.00199 -0.00003 0.00000 -0.00174 -0.00174 0.00025 D13 3.12827 -0.00001 0.00000 -0.00318 -0.00319 3.12508 D14 3.13704 0.00001 0.00000 0.00037 0.00038 3.13742 D15 -0.01148 0.00001 0.00000 -0.00054 -0.00054 -0.01202 D16 0.00556 0.00003 0.00000 0.00342 0.00343 0.00899 D17 3.14023 0.00003 0.00000 0.00251 0.00251 -3.14045 D18 -0.01359 0.00001 0.00000 -0.00177 -0.00177 -0.01536 D19 3.04832 -0.00002 0.00000 -0.00608 -0.00608 3.04224 D20 -3.13985 0.00000 0.00000 -0.00034 -0.00034 -3.14018 D21 -0.07794 -0.00004 0.00000 -0.00465 -0.00464 -0.08258 D22 0.01783 0.00000 0.00000 0.00369 0.00368 0.02151 D23 -3.04438 -0.00001 0.00000 0.00741 0.00741 -3.03697 D24 -3.04107 0.00000 0.00000 0.00807 0.00807 -3.03300 D25 0.17992 0.00000 0.00000 0.01180 0.01180 0.19171 D26 -2.33262 -0.00011 0.00000 -0.01722 -0.01722 -2.34984 D27 0.76299 -0.00020 -0.00001 -0.02143 -0.02144 0.74155 D28 0.72838 -0.00013 0.00000 -0.02150 -0.02150 0.70689 D29 -2.45919 -0.00022 -0.00001 -0.02571 -0.02572 -2.48491 D30 -0.01007 0.00001 0.00000 -0.00196 -0.00195 -0.01202 D31 -3.14011 -0.00002 0.00000 -0.00193 -0.00193 3.14115 D32 3.05514 -0.00002 0.00000 -0.00561 -0.00561 3.04953 D33 -0.07490 -0.00004 0.00000 -0.00559 -0.00558 -0.08048 D34 -2.46927 -0.00034 -0.00001 -0.01373 -0.01374 -2.48301 D35 0.71570 0.00014 0.00000 -0.00416 -0.00416 0.71154 D36 0.74944 -0.00035 -0.00001 -0.01021 -0.01022 0.73921 D37 -2.34878 0.00013 0.00000 -0.00064 -0.00064 -2.34942 D38 -0.00153 -0.00002 0.00000 -0.00156 -0.00155 -0.00309 D39 -3.13617 -0.00002 0.00000 -0.00064 -0.00063 -3.13680 D40 3.12818 0.00000 0.00000 -0.00161 -0.00160 3.12657 D41 -0.00646 0.00000 0.00000 -0.00069 -0.00068 -0.00715 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.042879 0.001800 NO RMS Displacement 0.012367 0.001200 NO Predicted change in Energy=-4.879042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011620 0.000222 0.005902 2 8 0 -0.013413 0.003191 1.438153 3 6 0 1.184246 0.010570 2.025530 4 6 0 1.082434 0.008242 3.518258 5 6 0 2.270244 0.019325 4.240965 6 6 0 2.214306 0.002094 5.616604 7 6 0 0.992178 -0.007532 6.270833 8 6 0 -0.188821 -0.025557 5.558620 9 6 0 -0.142116 -0.019455 4.171470 10 1 0 -1.058114 -0.028869 3.596074 11 1 0 -1.126109 -0.033108 6.099378 12 7 0 0.904487 0.105285 7.736382 13 8 0 0.053437 -0.558785 8.280488 14 8 0 1.652383 0.893860 8.262459 15 7 0 3.482683 -0.114832 6.355208 16 8 0 3.501686 -0.903486 7.270326 17 8 0 4.409520 0.546030 5.951115 18 1 0 3.224976 0.025533 3.729378 19 8 0 2.229334 0.016338 1.437026 20 1 0 -1.028318 -0.005436 -0.305877 21 1 0 0.521353 0.889916 -0.360509 22 1 0 0.529716 -0.886492 -0.356111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432472 0.000000 3 C 2.335392 1.333962 0.000000 4 C 3.671968 2.351116 1.496199 0.000000 5 C 4.799739 3.615398 2.467310 1.390438 0.000000 6 C 6.027587 4.735207 3.735895 2.384161 1.376884 7 C 6.341207 4.936206 4.249685 2.754099 2.398862 8 C 5.556394 4.124300 3.790692 2.404228 2.790203 9 C 4.168450 2.736440 2.522934 1.388155 2.413672 10 H 3.746266 2.397718 2.737945 2.142283 3.390600 11 H 6.198870 4.792330 4.683577 3.397286 3.871907 12 N 7.782581 6.365584 5.718485 4.222990 3.753747 13 O 8.293552 6.865700 6.381802 4.905016 4.643941 14 O 8.465307 7.080913 6.316537 4.859692 4.161608 15 N 7.237071 6.034406 4.903535 3.718148 2.440908 16 O 8.109815 6.869660 5.806368 4.556538 3.397802 17 O 7.415186 6.342227 5.108750 4.156622 2.789002 18 H 4.918391 3.967037 2.658553 2.152988 1.083178 19 O 2.639437 2.242786 1.199407 2.376336 2.804239 20 H 1.085683 2.017857 3.214211 4.368005 5.617374 21 H 1.088871 2.075437 2.627899 4.017088 4.999010 22 H 1.088917 2.075068 2.627802 4.014572 4.998304 6 7 8 9 10 6 C 0.000000 7 C 1.386256 0.000000 8 C 2.403986 1.379250 0.000000 9 C 2.764344 2.386229 1.387950 0.000000 10 H 3.846067 3.370235 2.146455 1.081768 0.000000 11 H 3.375305 2.125368 1.082120 2.164546 2.504231 12 N 2.493939 1.472498 2.440305 3.717463 4.583879 13 O 3.475661 2.285569 2.784166 4.148872 4.843561 14 O 2.848079 2.283627 3.397956 4.559667 5.474794 15 N 1.472409 2.494243 3.757987 4.232844 5.314042 16 O 2.283028 2.845936 4.161795 4.864330 5.920883 17 O 2.286203 3.476618 4.650323 4.919786 5.980948 18 H 2.140940 3.383116 3.873339 3.396289 4.285509 19 O 4.179629 4.989671 4.778783 3.619702 3.933299 20 H 6.752070 6.880082 5.924313 4.564229 3.902136 21 H 6.275364 6.708337 6.031461 4.669687 4.358145 22 H 6.269031 6.700957 6.020096 4.658552 4.344708 11 12 13 14 15 11 H 0.000000 12 N 2.611945 0.000000 13 O 2.534740 1.208854 0.000000 14 O 3.641182 1.207458 2.160354 0.000000 15 N 4.616611 2.933119 3.957717 2.829322 0.000000 16 O 4.852336 2.824937 3.609663 2.763096 1.208213 17 O 5.567815 3.958116 5.061822 3.614567 1.207913 18 H 4.955026 4.631102 5.577875 4.876050 2.642177 19 O 5.744473 6.437780 7.204045 6.905755 5.077066 20 H 6.406061 8.271996 8.671911 9.022820 8.045567 21 H 6.730248 8.143836 8.774081 8.696828 7.408093 22 H 6.718881 8.161649 8.655927 8.871854 7.372739 16 17 18 19 20 16 O 0.000000 17 O 2.159994 0.000000 18 H 3.671234 2.571026 0.000000 19 O 6.040889 5.040911 2.499253 0.000000 20 H 8.872783 8.308077 5.862998 3.694655 0.000000 21 H 8.386197 7.421097 4.978344 2.628967 1.790565 22 H 8.185074 7.542287 4.978699 2.630426 1.790601 21 22 21 H 0.000000 22 H 1.776434 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.027115 -0.407318 0.003638 2 8 0 3.632660 -0.734766 -0.012214 3 6 0 2.805024 0.311269 0.004671 4 6 0 1.367704 -0.104126 -0.008282 5 6 0 0.409906 0.903745 0.003500 6 6 0 -0.922742 0.557563 0.007570 7 6 0 -1.303377 -0.775161 -0.018306 8 6 0 -0.357299 -1.778777 -0.023071 9 6 0 0.988518 -1.439465 -0.016143 10 1 0 1.744796 -2.212899 -0.024208 11 1 0 -0.687345 -2.809143 -0.043082 12 7 0 -2.716756 -1.168046 -0.145787 13 8 0 -3.070433 -2.131750 0.492581 14 8 0 -3.386748 -0.528375 -0.920311 15 7 0 -1.913546 1.637493 0.149152 16 8 0 -2.814452 1.442136 0.930165 17 8 0 -1.712765 2.645532 -0.485355 18 1 0 0.707744 1.944947 0.025030 19 8 0 3.158901 1.457015 0.029511 20 1 0 5.552011 -1.357528 -0.013470 21 1 0 5.280122 0.191116 -0.870149 22 1 0 5.268376 0.152667 0.905830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0886061 0.3107555 0.2506844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1091.1744176826 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.17D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.91D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000572 0.000164 -0.000512 Ang= -0.09 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) = -869.047471719 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 0.000403773 -0.000031259 0.000132164 2 8 0.000343560 0.000059116 -0.000471753 3 6 -0.000163740 -0.000035185 0.000471727 4 6 -0.000417461 -0.000025484 -0.000749897 5 6 0.000441960 -0.000013267 0.000177642 6 6 -0.000202413 0.000154189 -0.000286454 7 6 0.000083287 -0.000266043 -0.000325249 8 6 -0.000271590 0.000037457 0.000341370 9 6 -0.000763116 0.000033832 0.000136712 10 1 0.000418532 -0.000026342 0.000251592 11 1 0.000295104 0.000005881 -0.000210505 12 7 -0.000491441 0.000300331 -0.000958220 13 8 -0.000379121 -0.000553915 0.000840007 14 8 0.000508172 0.000501573 0.000878409 15 7 -0.000810582 -0.000109141 -0.000710992 16 8 0.000444652 -0.000673688 0.000967300 17 8 0.001031603 0.000576570 -0.000036421 18 1 -0.000344083 -0.000005499 0.000165327 19 8 -0.000286719 0.000027143 -0.001063016 20 1 0.000168339 0.000010432 0.000111810 21 1 -0.000004643 -0.000070340 0.000185059 22 1 -0.000004072 0.000103640 0.000153388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063016 RMS 0.000436160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653051 RMS 0.000433302 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 10 DE= -1.02D-05 DEPred=-4.88D-05 R= 2.09D-01 Trust test= 2.09D-01 RLast= 5.57D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00662 0.00942 0.01082 0.01199 0.01465 Eigenvalues --- 0.01748 0.01814 0.01846 0.02148 0.02182 Eigenvalues --- 0.02246 0.02249 0.02258 0.02456 0.03320 Eigenvalues --- 0.10258 0.10649 0.11590 0.12630 0.15892 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16130 Eigenvalues --- 0.22196 0.22880 0.24262 0.24735 0.24942 Eigenvalues --- 0.24957 0.24996 0.25000 0.25036 0.25106 Eigenvalues --- 0.25252 0.30206 0.33179 0.34930 0.35021 Eigenvalues --- 0.35430 0.35603 0.35708 0.36274 0.36488 Eigenvalues --- 0.36679 0.38871 0.42011 0.43057 0.44704 Eigenvalues --- 0.46344 0.47419 0.48939 0.50680 0.58272 Eigenvalues --- 0.96126 0.96949 0.97327 0.97886 1.03076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.58486644D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55964 0.44036 Iteration 1 RMS(Cart)= 0.00540275 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70698 -0.00058 -0.00088 0.00000 -0.00088 2.70610 R2 2.05164 -0.00019 -0.00032 -0.00014 -0.00046 2.05118 R3 2.05767 -0.00013 -0.00015 -0.00022 -0.00037 2.05730 R4 2.05775 -0.00014 -0.00018 -0.00020 -0.00038 2.05737 R5 2.52082 -0.00084 0.00032 -0.00088 -0.00056 2.52026 R6 2.82741 0.00050 -0.00117 0.00154 0.00036 2.82777 R7 2.26655 0.00027 0.00022 0.00015 0.00037 2.26692 R8 2.62755 0.00049 0.00048 0.00042 0.00090 2.62845 R9 2.62323 0.00055 0.00122 0.00002 0.00125 2.62448 R10 2.60193 0.00017 0.00009 0.00023 0.00032 2.60226 R11 2.04691 -0.00038 -0.00045 -0.00040 -0.00085 2.04606 R12 2.61964 0.00041 -0.00065 0.00098 0.00033 2.61997 R13 2.78245 0.00070 -0.00018 0.00135 0.00117 2.78361 R14 2.60641 0.00015 0.00040 0.00004 0.00044 2.60685 R15 2.78262 0.00080 -0.00056 0.00174 0.00118 2.78380 R16 2.62284 0.00031 -0.00069 0.00102 0.00033 2.62317 R17 2.04491 -0.00036 -0.00055 -0.00030 -0.00085 2.04406 R18 2.04424 -0.00049 -0.00072 -0.00039 -0.00111 2.04314 R19 2.28440 0.00094 0.00108 -0.00010 0.00098 2.28539 R20 2.28177 0.00103 0.00117 -0.00005 0.00112 2.28288 R21 2.28319 0.00118 0.00116 0.00004 0.00120 2.28439 R22 2.28263 0.00112 0.00101 0.00008 0.00108 2.28371 A1 1.84461 -0.00001 -0.00020 0.00019 -0.00001 1.84459 A2 1.92084 -0.00020 -0.00078 -0.00002 -0.00080 1.92004 A3 1.92027 -0.00014 -0.00064 0.00013 -0.00051 1.91976 A4 1.93481 0.00012 0.00073 -0.00015 0.00058 1.93539 A5 1.93481 0.00012 0.00075 -0.00014 0.00061 1.93542 A6 1.90790 0.00010 0.00011 -0.00001 0.00010 1.90800 A7 2.00929 -0.00165 -0.00381 -0.00054 -0.00436 2.00494 A8 1.95865 0.00076 0.00117 0.00060 0.00177 1.96042 A9 2.17278 -0.00159 -0.00396 -0.00032 -0.00428 2.16850 A10 2.15175 0.00083 0.00279 -0.00028 0.00251 2.15426 A11 2.04926 -0.00026 -0.00056 -0.00028 -0.00084 2.04842 A12 2.12884 0.00074 0.00249 -0.00001 0.00248 2.13133 A13 2.10501 -0.00047 -0.00191 0.00028 -0.00163 2.10338 A14 2.07658 0.00039 0.00153 -0.00012 0.00141 2.07800 A15 2.10311 -0.00022 -0.00104 0.00017 -0.00088 2.10223 A16 2.10337 -0.00017 -0.00048 -0.00005 -0.00053 2.10284 A17 2.10298 -0.00006 -0.00013 -0.00008 -0.00021 2.10277 A18 2.05689 -0.00022 -0.00024 0.00006 -0.00017 2.05671 A19 2.12017 0.00028 0.00050 -0.00008 0.00043 2.12059 A20 2.10746 -0.00017 -0.00082 0.00016 -0.00065 2.10681 A21 2.11962 0.00038 0.00078 -0.00010 0.00068 2.12030 A22 2.05324 -0.00022 0.00014 -0.00019 -0.00004 2.05320 A23 2.07969 0.00024 0.00105 -0.00021 0.00084 2.08053 A24 2.07568 -0.00009 0.00014 -0.00023 -0.00009 2.07559 A25 2.12776 -0.00015 -0.00119 0.00044 -0.00076 2.12700 A26 2.09447 0.00007 0.00030 -0.00004 0.00026 2.09472 A27 2.09075 -0.00004 -0.00009 -0.00006 -0.00016 2.09060 A28 2.09794 -0.00003 -0.00020 0.00011 -0.00010 2.09784 A29 2.03512 0.00033 0.00083 0.00004 0.00088 2.03599 A30 2.03396 0.00038 0.00113 -0.00016 0.00097 2.03493 A31 2.21271 -0.00069 -0.00176 0.00009 -0.00166 2.21105 A32 2.03233 0.00041 0.00083 0.00009 0.00092 2.03325 A33 2.03725 0.00021 0.00050 0.00008 0.00059 2.03783 A34 2.21235 -0.00061 -0.00124 -0.00016 -0.00140 2.21095 D1 -3.14129 0.00001 0.00091 -0.00066 0.00025 -3.14104 D2 -1.05126 0.00004 0.00125 -0.00074 0.00051 -1.05075 D3 1.05217 -0.00005 0.00048 -0.00068 -0.00020 1.05197 D4 -3.13796 -0.00002 -0.00076 -0.00001 -0.00078 -3.13873 D5 0.00173 0.00002 -0.00041 0.00078 0.00037 0.00210 D6 -3.13842 0.00003 -0.00043 0.00174 0.00130 -3.13711 D7 0.01594 0.00002 -0.00173 0.00207 0.00035 0.01629 D8 0.00506 -0.00001 -0.00078 0.00095 0.00017 0.00523 D9 -3.12377 -0.00001 -0.00207 0.00129 -0.00079 -3.12456 D10 -3.12876 -0.00002 -0.00054 -0.00036 -0.00090 -3.12966 D11 -0.00393 -0.00002 0.00010 -0.00033 -0.00023 -0.00416 D12 0.00025 0.00000 0.00077 -0.00070 0.00007 0.00032 D13 3.12508 0.00000 0.00140 -0.00066 0.00074 3.12582 D14 3.13742 0.00001 -0.00017 0.00059 0.00042 3.13784 D15 -0.01202 0.00002 0.00024 0.00063 0.00087 -0.01115 D16 0.00899 0.00000 -0.00151 0.00094 -0.00057 0.00842 D17 -3.14045 0.00001 -0.00111 0.00098 -0.00013 -3.14057 D18 -0.01536 -0.00001 0.00078 0.00005 0.00083 -0.01452 D19 3.04224 -0.00001 0.00268 -0.00127 0.00141 3.04365 D20 -3.14018 -0.00001 0.00015 0.00002 0.00016 -3.14002 D21 -0.08258 -0.00001 0.00205 -0.00131 0.00074 -0.08184 D22 0.02151 0.00001 -0.00162 0.00036 -0.00126 0.02025 D23 -3.03697 0.00007 -0.00326 0.00225 -0.00102 -3.03798 D24 -3.03300 0.00004 -0.00355 0.00172 -0.00183 -3.03483 D25 0.19171 0.00009 -0.00520 0.00361 -0.00159 0.19013 D26 -2.34984 0.00001 0.00758 -0.00551 0.00207 -2.34777 D27 0.74155 0.00015 0.00944 -0.00526 0.00418 0.74573 D28 0.70689 -0.00001 0.00947 -0.00685 0.00262 0.70950 D29 -2.48491 0.00013 0.01133 -0.00659 0.00473 -2.48018 D30 -0.01202 -0.00001 0.00086 -0.00012 0.00074 -0.01129 D31 3.14115 0.00001 0.00085 -0.00018 0.00067 -3.14137 D32 3.04953 -0.00004 0.00247 -0.00194 0.00054 3.05007 D33 -0.08048 -0.00002 0.00246 -0.00199 0.00047 -0.08001 D34 -2.48301 0.00025 0.00605 -0.00064 0.00541 -2.47760 D35 0.71154 -0.00012 0.00183 -0.00004 0.00179 0.71333 D36 0.73921 0.00030 0.00450 0.00118 0.00568 0.74489 D37 -2.34942 -0.00007 0.00028 0.00177 0.00206 -2.34737 D38 -0.00309 0.00000 0.00068 -0.00052 0.00017 -0.00292 D39 -3.13680 0.00000 0.00028 -0.00056 -0.00028 -3.13708 D40 3.12657 -0.00001 0.00071 -0.00047 0.00024 3.12681 D41 -0.00715 -0.00002 0.00030 -0.00051 -0.00021 -0.00735 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.017939 0.001800 NO RMS Displacement 0.005400 0.001200 NO Predicted change in Energy=-1.988110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017125 0.001084 0.003774 2 8 0 -0.016909 0.003196 1.435375 3 6 0 1.179352 0.008586 2.024945 4 6 0 1.077268 0.006582 3.517848 5 6 0 2.265972 0.017334 4.240001 6 6 0 2.212874 0.001512 5.615940 7 6 0 0.991809 -0.007413 6.272529 8 6 0 -0.190265 -0.024643 5.561626 9 6 0 -0.146386 -0.019349 4.174206 10 1 0 -1.063123 -0.028426 3.601088 11 1 0 -1.126470 -0.031027 6.103371 12 7 0 0.905874 0.105628 7.738791 13 8 0 0.058922 -0.562310 8.285707 14 8 0 1.653345 0.895404 8.265029 15 7 0 3.483495 -0.113994 6.352136 16 8 0 3.506721 -0.903449 7.267302 17 8 0 4.408658 0.550416 5.948310 18 1 0 3.219521 0.022835 3.727150 19 8 0 2.223235 0.013645 1.433904 20 1 0 -1.020607 -0.002709 -0.314465 21 1 0 0.530846 0.890156 -0.357962 22 1 0 0.536456 -0.886003 -0.354933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432006 0.000000 3 C 2.331514 1.333665 0.000000 4 C 3.670510 2.352430 1.496391 0.000000 5 C 4.796164 3.616307 2.467244 1.390913 0.000000 6 C 6.026418 4.738044 3.736772 2.385711 1.377054 7 C 6.344081 4.941223 4.251753 2.756042 2.399015 8 C 5.561779 4.129985 3.792765 2.405128 2.789544 9 C 4.173686 2.741983 2.525408 1.388815 2.413534 10 H 3.756125 2.405385 2.741221 2.142295 3.390159 11 H 6.205958 4.798175 4.685290 3.397470 3.870807 12 N 7.786609 6.371426 5.721210 4.225582 3.754889 13 O 8.301178 6.874052 6.385799 4.908477 4.644867 14 O 8.469082 7.087309 6.320582 4.863907 4.164993 15 N 7.233993 6.036646 4.903946 3.719900 2.441459 16 O 8.108902 6.873816 5.807819 4.559474 3.398801 17 O 7.411128 6.344420 5.110263 4.159454 2.791701 18 H 4.911145 3.965741 2.657065 2.152515 1.082729 19 O 2.629134 2.240168 1.199602 2.378258 2.806425 20 H 1.085439 2.017272 3.211353 4.368957 5.616509 21 H 1.088675 2.074317 2.622207 4.012628 4.991367 22 H 1.088714 2.074148 2.622484 4.010937 4.992060 6 7 8 9 10 6 C 0.000000 7 C 1.386430 0.000000 8 C 2.403894 1.379485 0.000000 9 C 2.764985 2.387172 1.388124 0.000000 10 H 3.846125 3.370428 2.146067 1.081181 0.000000 11 H 3.374887 2.125154 1.081669 2.163880 2.503085 12 N 2.495112 1.473122 2.441012 3.718755 4.584267 13 O 3.476357 2.287154 2.787794 4.152276 4.846614 14 O 2.851278 2.285336 3.399084 4.561868 5.475856 15 N 1.473025 2.495234 3.758909 4.234191 5.314821 16 O 2.284730 2.849076 4.165253 4.867655 5.923703 17 O 2.287626 3.477232 4.650839 4.921433 5.982047 18 H 2.140402 3.382687 3.872234 3.395728 4.284806 19 O 4.182067 4.992910 4.781687 3.622906 3.936827 20 H 6.754637 6.887549 5.934509 4.573041 3.915869 21 H 6.269482 6.706827 6.033107 4.671872 4.365617 22 H 6.264933 6.700934 6.022934 4.661594 4.352493 11 12 13 14 15 11 H 0.000000 12 N 2.612220 0.000000 13 O 2.539686 1.209374 0.000000 14 O 3.641210 1.208050 2.160450 0.000000 15 N 4.617417 2.935162 3.958204 2.833282 0.000000 16 O 4.856162 2.829301 3.611210 2.768814 1.208846 17 O 5.567742 3.958933 5.061796 3.616345 1.208487 18 H 4.953480 4.631747 5.577833 4.879203 2.641771 19 O 5.746863 6.441700 7.208549 6.911334 5.078736 20 H 6.418771 8.281183 8.685706 9.031298 8.046297 21 H 6.733802 8.143312 8.777550 8.695746 7.399450 22 H 6.723540 8.162608 8.659877 8.872688 7.366533 16 17 18 19 20 16 O 0.000000 17 O 2.160313 0.000000 18 H 3.670580 2.574089 0.000000 19 O 6.042924 5.044210 2.500330 0.000000 20 H 8.876442 8.306938 5.857815 3.685047 0.000000 21 H 8.379588 7.410932 4.966826 2.615957 1.790561 22 H 8.180540 7.535789 4.968725 2.618115 1.790612 21 22 21 H 0.000000 22 H 1.776171 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.027749 -0.401210 0.002087 2 8 0 3.635815 -0.737270 -0.012977 3 6 0 2.806376 0.306919 0.006077 4 6 0 1.368924 -0.108704 -0.007065 5 6 0 0.411524 0.900192 0.005321 6 6 0 -0.922030 0.556817 0.008188 7 6 0 -1.305258 -0.775328 -0.018489 8 6 0 -0.360276 -1.780293 -0.024331 9 6 0 0.986417 -1.443770 -0.016803 10 1 0 1.740590 -2.218432 -0.025434 11 1 0 -0.691562 -2.809762 -0.045567 12 7 0 -2.719740 -1.166564 -0.146014 13 8 0 -3.077001 -2.127017 0.496232 14 8 0 -3.389870 -0.527190 -0.921586 15 7 0 -1.910883 1.639514 0.148685 16 8 0 -2.812637 1.448201 0.930700 17 8 0 -1.710036 2.646019 -0.489320 18 1 0 0.710896 1.940471 0.027622 19 8 0 3.163041 1.451986 0.031704 20 1 0 5.558453 -1.347872 -0.016960 21 1 0 5.275252 0.200207 -0.870985 22 1 0 5.265663 0.159156 0.904686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0884507 0.3103840 0.2504780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.8042962775 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.91D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000011 0.000353 Ang= 0.05 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) = -869.047492099 A.U. after 14 cycles NFock= 14 Conv=0.21D-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 0.000011133 -0.000004241 -0.000055401 2 8 0.000078967 -0.000005304 0.000072928 3 6 -0.000162370 0.000087566 0.000028163 4 6 -0.000154511 -0.000024217 -0.000058169 5 6 0.000081019 0.000023104 0.000111503 6 6 -0.000042597 0.000022371 -0.000131512 7 6 -0.000030521 -0.000059333 -0.000191221 8 6 0.000057065 0.000007642 0.000154149 9 6 0.000013833 -0.000004055 -0.000094204 10 1 0.000029897 -0.000012919 0.000019399 11 1 0.000021251 -0.000009519 -0.000030061 12 7 -0.000067615 0.000013036 0.000061378 13 8 -0.000043777 -0.000062296 0.000019687 14 8 0.000042953 0.000047873 0.000027183 15 7 -0.000098068 -0.000004981 -0.000004601 16 8 0.000006664 -0.000083958 0.000112228 17 8 0.000127791 0.000071660 -0.000053801 18 1 -0.000025715 -0.000002130 0.000021586 19 8 0.000118928 -0.000028403 -0.000060704 20 1 0.000022662 0.000003716 0.000014118 21 1 0.000002810 -0.000003948 0.000020258 22 1 0.000010202 0.000028334 0.000017092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191221 RMS 0.000066523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159667 RMS 0.000040309 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 10 11 DE= -2.04D-05 DEPred=-1.99D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4090D-02 4.5075D-02 Trust test= 1.03D+00 RLast= 1.50D-02 DXMaxT set to 5.00D-02 ITU= 1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00644 0.00940 0.01092 0.01199 0.01468 Eigenvalues --- 0.01748 0.01814 0.01847 0.02144 0.02182 Eigenvalues --- 0.02247 0.02249 0.02258 0.02456 0.03393 Eigenvalues --- 0.10263 0.10651 0.11667 0.12409 0.15903 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16116 Eigenvalues --- 0.22229 0.22937 0.24284 0.24726 0.24896 Eigenvalues --- 0.24952 0.24990 0.25000 0.25044 0.25090 Eigenvalues --- 0.25256 0.29996 0.33473 0.34986 0.35383 Eigenvalues --- 0.35431 0.35695 0.35900 0.36281 0.36484 Eigenvalues --- 0.36795 0.38365 0.42123 0.43025 0.45142 Eigenvalues --- 0.45952 0.47446 0.49228 0.51604 0.57743 Eigenvalues --- 0.94946 0.96873 0.97238 0.97416 1.02925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.50883716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10464 -0.06466 -0.03998 Iteration 1 RMS(Cart)= 0.00114298 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70610 0.00000 -0.00001 0.00000 -0.00001 2.70609 R2 2.05118 -0.00002 -0.00002 -0.00004 -0.00006 2.05113 R3 2.05730 -0.00002 -0.00002 -0.00003 -0.00006 2.05724 R4 2.05737 -0.00002 -0.00002 -0.00005 -0.00007 2.05730 R5 2.52026 -0.00011 -0.00009 -0.00018 -0.00027 2.51999 R6 2.82777 -0.00004 0.00014 -0.00021 -0.00006 2.82770 R7 2.26692 0.00013 0.00002 0.00012 0.00014 2.26706 R8 2.62845 0.00007 0.00005 0.00014 0.00019 2.62863 R9 2.62448 -0.00006 0.00002 -0.00017 -0.00015 2.62433 R10 2.60226 -0.00009 0.00003 -0.00024 -0.00022 2.60204 R11 2.04606 -0.00003 -0.00005 -0.00005 -0.00010 2.04596 R12 2.61997 0.00000 0.00009 -0.00007 0.00002 2.62000 R13 2.78361 0.00006 0.00014 0.00011 0.00025 2.78387 R14 2.60685 -0.00011 0.00001 -0.00027 -0.00026 2.60659 R15 2.78380 0.00011 0.00017 0.00025 0.00042 2.78422 R16 2.62317 0.00005 0.00010 0.00006 0.00015 2.62333 R17 2.04406 -0.00003 -0.00004 -0.00006 -0.00010 2.04395 R18 2.04314 -0.00004 -0.00005 -0.00006 -0.00011 2.04302 R19 2.28539 0.00006 0.00000 0.00005 0.00005 2.28544 R20 2.28288 0.00008 0.00001 0.00006 0.00007 2.28295 R21 2.28439 0.00014 0.00002 0.00012 0.00014 2.28453 R22 2.28371 0.00016 0.00002 0.00015 0.00017 2.28388 A1 1.84459 -0.00001 0.00002 -0.00007 -0.00005 1.84454 A2 1.92004 -0.00002 -0.00001 -0.00012 -0.00013 1.91991 A3 1.91976 -0.00002 0.00000 -0.00011 -0.00011 1.91965 A4 1.93539 0.00002 -0.00001 0.00012 0.00012 1.93551 A5 1.93542 0.00002 0.00000 0.00014 0.00013 1.93556 A6 1.90800 0.00001 0.00000 0.00004 0.00004 1.90803 A7 2.00494 -0.00005 -0.00011 -0.00011 -0.00022 2.00472 A8 1.96042 -0.00002 0.00008 -0.00016 -0.00008 1.96034 A9 2.16850 0.00001 -0.00009 0.00015 0.00006 2.16856 A10 2.15426 0.00001 0.00001 0.00001 0.00002 2.15428 A11 2.04842 -0.00003 -0.00004 -0.00011 -0.00015 2.04827 A12 2.13133 0.00004 0.00003 0.00011 0.00014 2.13147 A13 2.10338 -0.00001 0.00000 0.00001 0.00001 2.10339 A14 2.07800 0.00000 0.00001 0.00000 0.00001 2.07800 A15 2.10223 0.00000 0.00000 0.00002 0.00002 2.10226 A16 2.10284 0.00000 -0.00001 -0.00002 -0.00003 2.10281 A17 2.10277 0.00000 -0.00001 -0.00004 -0.00005 2.10272 A18 2.05671 0.00001 0.00000 0.00003 0.00004 2.05675 A19 2.12059 0.00000 0.00000 -0.00002 -0.00002 2.12057 A20 2.10681 0.00003 0.00001 0.00009 0.00010 2.10691 A21 2.12030 0.00003 0.00000 0.00014 0.00014 2.12044 A22 2.05320 -0.00006 -0.00002 -0.00026 -0.00027 2.05293 A23 2.08053 0.00000 -0.00001 0.00000 0.00000 2.08052 A24 2.07559 0.00001 -0.00002 0.00007 0.00005 2.07564 A25 2.12700 -0.00001 0.00003 -0.00008 -0.00005 2.12696 A26 2.09472 -0.00002 0.00000 -0.00007 -0.00007 2.09466 A27 2.09060 0.00001 -0.00001 0.00007 0.00006 2.09066 A28 2.09784 0.00000 0.00001 -0.00001 0.00000 2.09784 A29 2.03599 0.00000 0.00002 -0.00004 -0.00002 2.03597 A30 2.03493 -0.00001 0.00000 -0.00005 -0.00005 2.03488 A31 2.21105 0.00002 -0.00001 0.00010 0.00008 2.21113 A32 2.03325 0.00001 0.00002 0.00003 0.00005 2.03330 A33 2.03783 0.00000 0.00002 0.00000 0.00002 2.03785 A34 2.21095 -0.00001 -0.00003 -0.00003 -0.00007 2.21088 D1 -3.14104 0.00000 -0.00006 -0.00047 -0.00052 -3.14156 D2 -1.05075 0.00000 -0.00006 -0.00043 -0.00049 -1.05123 D3 1.05197 -0.00001 -0.00006 -0.00053 -0.00060 1.05138 D4 -3.13873 0.00002 -0.00001 0.00168 0.00167 -3.13707 D5 0.00210 -0.00002 0.00008 -0.00155 -0.00147 0.00063 D6 -3.13711 -0.00002 0.00018 -0.00110 -0.00092 -3.13803 D7 0.01629 -0.00002 0.00019 -0.00105 -0.00085 0.01543 D8 0.00523 0.00003 0.00009 0.00210 0.00219 0.00742 D9 -3.12456 0.00003 0.00011 0.00215 0.00226 -3.12230 D10 -3.12966 0.00000 -0.00005 -0.00012 -0.00017 -3.12983 D11 -0.00416 -0.00001 -0.00003 -0.00030 -0.00034 -0.00450 D12 0.00032 0.00000 -0.00006 -0.00017 -0.00023 0.00009 D13 3.12582 -0.00001 -0.00005 -0.00035 -0.00040 3.12542 D14 3.13784 0.00000 0.00006 0.00017 0.00023 3.13807 D15 -0.01115 0.00000 0.00007 0.00019 0.00026 -0.01090 D16 0.00842 0.00000 0.00008 0.00023 0.00030 0.00872 D17 -3.14057 0.00001 0.00009 0.00024 0.00032 -3.14025 D18 -0.01452 0.00000 0.00002 0.00001 0.00003 -0.01450 D19 3.04365 -0.00001 -0.00010 -0.00035 -0.00044 3.04321 D20 -3.14002 0.00000 0.00000 0.00019 0.00020 -3.13982 D21 -0.08184 0.00000 -0.00011 -0.00016 -0.00027 -0.08211 D22 0.02025 0.00000 0.00002 0.00009 0.00011 0.02036 D23 -3.03798 0.00001 0.00019 0.00038 0.00057 -3.03742 D24 -3.03483 0.00001 0.00013 0.00046 0.00059 -3.03424 D25 0.19013 0.00002 0.00031 0.00074 0.00105 0.19117 D26 -2.34777 0.00000 -0.00047 -0.00193 -0.00240 -2.35018 D27 0.74573 -0.00002 -0.00042 -0.00203 -0.00245 0.74328 D28 0.70950 -0.00001 -0.00059 -0.00229 -0.00288 0.70663 D29 -2.48018 -0.00002 -0.00053 -0.00239 -0.00292 -2.48310 D30 -0.01129 0.00000 0.00000 -0.00004 -0.00004 -0.01132 D31 -3.14137 0.00000 -0.00001 -0.00002 -0.00003 -3.14140 D32 3.05007 0.00000 -0.00017 -0.00029 -0.00046 3.04961 D33 -0.08001 0.00000 -0.00017 -0.00028 -0.00045 -0.08046 D34 -2.47760 0.00001 0.00002 0.00131 0.00133 -2.47627 D35 0.71333 0.00000 0.00002 0.00120 0.00122 0.71455 D36 0.74489 0.00002 0.00019 0.00157 0.00176 0.74665 D37 -2.34737 0.00000 0.00019 0.00146 0.00165 -2.34572 D38 -0.00292 0.00000 -0.00004 -0.00012 -0.00017 -0.00309 D39 -3.13708 0.00000 -0.00005 -0.00014 -0.00019 -3.13727 D40 3.12681 0.00000 -0.00004 -0.00014 -0.00017 3.12664 D41 -0.00735 0.00000 -0.00005 -0.00015 -0.00020 -0.00755 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-3.795042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017332 0.000662 0.003887 2 8 0 -0.016985 0.004172 1.435471 3 6 0 1.179157 0.010486 2.024950 4 6 0 1.076989 0.007613 3.517812 5 6 0 2.265845 0.018080 4.239910 6 6 0 2.212889 0.001664 5.615733 7 6 0 0.991846 -0.007600 6.272385 8 6 0 -0.190214 -0.024707 5.561724 9 6 0 -0.146535 -0.018900 4.174218 10 1 0 -1.063301 -0.028051 3.601260 11 1 0 -1.126317 -0.031391 6.103531 12 7 0 0.905718 0.105519 7.738853 13 8 0 0.059845 -0.563764 8.285855 14 8 0 1.652016 0.896556 8.264946 15 7 0 3.483626 -0.114713 6.351855 16 8 0 3.505867 -0.902750 7.268364 17 8 0 4.409855 0.547540 5.946665 18 1 0 3.219313 0.023664 3.727022 19 8 0 2.223133 0.013804 1.433915 20 1 0 -1.020322 -0.004291 -0.314488 21 1 0 0.530440 0.889791 -0.358487 22 1 0 0.537516 -0.886327 -0.353709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432000 0.000000 3 C 2.331229 1.333522 0.000000 4 C 3.670230 2.352219 1.496356 0.000000 5 C 4.795832 3.616129 2.467184 1.391012 0.000000 6 C 6.026051 4.737820 3.736630 2.385703 1.376940 7 C 6.343802 4.941014 4.251602 2.755931 2.398894 8 C 5.561769 4.129989 3.792780 2.405083 2.789490 9 C 4.173596 2.741907 2.525406 1.388735 2.413558 10 H 3.756287 2.405506 2.741323 2.142213 3.390164 11 H 6.206015 4.798194 4.685273 3.397355 3.870698 12 N 7.786522 6.371364 5.721231 4.225649 3.755023 13 O 8.301288 6.874316 6.386044 4.908695 4.644852 14 O 8.468761 7.086864 6.320306 4.863760 4.165264 15 N 7.233617 6.036494 4.903913 3.720037 2.441504 16 O 8.109172 6.874274 5.808699 4.560138 3.399577 17 O 7.410125 6.343740 5.109373 4.159188 2.791079 18 H 4.910697 3.965503 2.656964 2.152575 1.082675 19 O 2.628823 2.240139 1.199675 2.378300 2.806323 20 H 1.085409 2.017204 3.211058 4.368681 5.616221 21 H 1.088644 2.074193 2.621980 4.012810 4.991669 22 H 1.088676 2.074036 2.621831 4.009842 4.990632 6 7 8 9 10 6 C 0.000000 7 C 1.386443 0.000000 8 C 2.403854 1.379347 0.000000 9 C 2.765008 2.387120 1.388205 0.000000 10 H 3.846089 3.370304 2.146091 1.081121 0.000000 11 H 3.374809 2.125016 1.081614 2.163880 2.503066 12 N 2.495420 1.473344 2.440885 3.718782 4.584163 13 O 3.476328 2.287358 2.788190 4.152713 4.847048 14 O 2.851971 2.285524 3.398521 4.561458 5.475199 15 N 1.473158 2.495348 3.758925 4.234307 5.314869 16 O 2.284940 2.848433 4.164685 4.867748 5.923685 17 O 2.287828 3.478083 4.651482 4.921698 5.982279 18 H 2.140235 3.382523 3.872124 3.395693 4.284772 19 O 4.181849 4.992727 4.781687 3.622935 3.936976 20 H 6.754347 6.887360 5.934590 4.572986 3.916056 21 H 6.269825 6.707210 6.033618 4.672198 4.366009 22 H 6.263357 6.699530 6.021987 4.660738 4.352130 11 12 13 14 15 11 H 0.000000 12 N 2.611933 0.000000 13 O 2.540264 1.209402 0.000000 14 O 3.640321 1.208086 2.160551 0.000000 15 N 4.617379 2.935622 3.957812 2.835027 0.000000 16 O 4.855228 2.828205 3.609053 2.769015 1.208919 17 O 5.568570 3.960593 5.062548 3.619657 1.208577 18 H 4.953315 4.631869 5.577658 4.879664 2.641735 19 O 5.746840 6.441758 7.208501 6.911470 5.078534 20 H 6.418951 8.281183 8.685947 9.031035 8.045985 21 H 6.734322 8.143883 8.778321 8.696066 7.399935 22 H 6.722738 8.161427 8.658769 8.871414 7.364750 16 17 18 19 20 16 O 0.000000 17 O 2.160422 0.000000 18 H 3.671711 2.572675 0.000000 19 O 6.043698 5.042970 2.500162 0.000000 20 H 8.876557 8.306225 5.857396 3.684730 0.000000 21 H 8.380646 7.410934 4.967051 2.616346 1.790581 22 H 8.179693 7.532974 4.967140 2.616704 1.790638 21 22 21 H 0.000000 22 H 1.776139 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.027511 -0.401386 0.003294 2 8 0 3.635636 -0.737585 -0.013304 3 6 0 2.806387 0.306595 0.004531 4 6 0 1.368961 -0.109020 -0.007866 5 6 0 0.411654 0.900101 0.004505 6 6 0 -0.921843 0.556972 0.007848 7 6 0 -1.305233 -0.775151 -0.018310 8 6 0 -0.360563 -1.780221 -0.023975 9 6 0 0.986281 -1.443958 -0.016840 10 1 0 1.740248 -2.218741 -0.025162 11 1 0 -0.692004 -2.809591 -0.044776 12 7 0 -2.719887 -1.166535 -0.146044 13 8 0 -3.077622 -2.125850 0.497691 14 8 0 -3.389471 -0.528330 -0.923105 15 7 0 -1.910592 1.639873 0.148899 16 8 0 -2.813565 1.447551 0.929372 17 8 0 -1.708485 2.647526 -0.487060 18 1 0 0.711153 1.940292 0.026582 19 8 0 3.163101 1.451686 0.031751 20 1 0 5.558260 -1.348015 -0.014354 21 1 0 5.275929 0.199398 -0.869914 22 1 0 5.264078 0.159720 0.905742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883560 0.3103939 0.2504778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.7921108818 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.90D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000023 0.000043 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) = -869.047492041 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000010615 0.000004445 -0.000038833 2 8 0.000022457 0.000124208 0.000012620 3 6 -0.000026494 -0.000364441 0.000052187 4 6 -0.000041662 0.000111355 -0.000038251 5 6 0.000013131 0.000021100 0.000049405 6 6 0.000033386 -0.000017977 -0.000029499 7 6 -0.000015296 -0.000012148 -0.000013470 8 6 0.000023391 -0.000005051 0.000052931 9 6 0.000028348 0.000002797 -0.000034779 10 1 -0.000005425 -0.000003173 -0.000002881 11 1 -0.000013085 -0.000010471 -0.000009943 12 7 -0.000019471 -0.000025798 0.000026375 13 8 0.000002275 -0.000005795 -0.000014154 14 8 -0.000013854 -0.000002613 -0.000011484 15 7 -0.000061081 0.000009055 0.000003140 16 8 -0.000000611 -0.000005393 0.000020313 17 8 0.000024373 0.000005299 -0.000003383 18 1 0.000001952 0.000002775 -0.000000114 19 8 0.000030037 0.000147535 -0.000009255 20 1 0.000009199 0.000006665 -0.000005078 21 1 0.000005166 0.000007676 -0.000003877 22 1 0.000013881 0.000009950 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364441 RMS 0.000056656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092596 RMS 0.000024947 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 10 11 12 DE= 5.81D-08 DEPred=-3.80D-07 R=-1.53D-01 Trust test=-1.53D-01 RLast= 7.69D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00365 0.00926 0.01063 0.01195 0.01748 Eigenvalues --- 0.01810 0.01845 0.02123 0.02180 0.02246 Eigenvalues --- 0.02249 0.02257 0.02454 0.03376 0.05297 Eigenvalues --- 0.10251 0.10651 0.11677 0.12435 0.15823 Eigenvalues --- 0.15986 0.16000 0.16001 0.16011 0.16098 Eigenvalues --- 0.22216 0.22920 0.23482 0.24337 0.24789 Eigenvalues --- 0.24971 0.24991 0.25041 0.25052 0.25252 Eigenvalues --- 0.25424 0.29945 0.32256 0.34757 0.35412 Eigenvalues --- 0.35432 0.35560 0.35782 0.36286 0.36445 Eigenvalues --- 0.36714 0.37378 0.42146 0.42997 0.44477 Eigenvalues --- 0.45146 0.47449 0.49064 0.52309 0.57349 Eigenvalues --- 0.90866 0.96723 0.97069 0.97362 1.02304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.37335859D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45488 0.78479 -0.14146 -0.09821 Iteration 1 RMS(Cart)= 0.00147574 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70609 0.00004 -0.00001 0.00003 0.00002 2.70611 R2 2.05113 0.00000 -0.00001 -0.00003 -0.00004 2.05109 R3 2.05724 0.00000 -0.00002 -0.00002 -0.00004 2.05720 R4 2.05730 0.00000 -0.00001 -0.00004 -0.00005 2.05725 R5 2.51999 0.00001 -0.00006 -0.00015 -0.00021 2.51979 R6 2.82770 -0.00001 0.00038 -0.00039 0.00000 2.82770 R7 2.26706 0.00003 -0.00004 0.00013 0.00010 2.26716 R8 2.62863 0.00004 0.00001 0.00016 0.00016 2.62879 R9 2.62433 -0.00002 0.00011 -0.00023 -0.00012 2.62421 R10 2.60204 -0.00002 0.00017 -0.00033 -0.00015 2.60189 R11 2.04596 0.00000 -0.00005 -0.00002 -0.00007 2.04589 R12 2.62000 0.00000 0.00021 -0.00017 0.00004 2.62004 R13 2.78387 -0.00002 0.00018 0.00000 0.00018 2.78404 R14 2.60659 -0.00003 0.00016 -0.00036 -0.00020 2.60639 R15 2.78422 0.00000 0.00018 0.00015 0.00033 2.78454 R16 2.62333 0.00003 0.00015 0.00000 0.00015 2.62348 R17 2.04395 0.00001 -0.00003 -0.00004 -0.00007 2.04389 R18 2.04302 0.00000 -0.00004 -0.00003 -0.00008 2.04295 R19 2.28544 -0.00001 -0.00003 0.00005 0.00002 2.28546 R20 2.28295 -0.00001 -0.00003 0.00006 0.00003 2.28299 R21 2.28453 0.00002 -0.00005 0.00014 0.00009 2.28462 R22 2.28388 0.00003 -0.00006 0.00018 0.00012 2.28400 A1 1.84454 0.00000 0.00007 -0.00010 -0.00003 1.84451 A2 1.91991 0.00001 0.00006 -0.00013 -0.00008 1.91983 A3 1.91965 0.00000 0.00008 -0.00016 -0.00008 1.91957 A4 1.93551 0.00000 -0.00009 0.00015 0.00007 1.93557 A5 1.93556 0.00000 -0.00009 0.00019 0.00009 1.93565 A6 1.90803 0.00000 -0.00002 0.00004 0.00002 1.90806 A7 2.00472 0.00005 -0.00008 -0.00003 -0.00011 2.00461 A8 1.96034 0.00001 0.00021 -0.00020 0.00001 1.96034 A9 2.16856 0.00000 -0.00018 0.00018 0.00000 2.16856 A10 2.15428 -0.00001 -0.00003 0.00003 0.00000 2.15428 A11 2.04827 0.00000 0.00001 -0.00011 -0.00011 2.04816 A12 2.13147 0.00001 -0.00004 0.00014 0.00011 2.13157 A13 2.10339 -0.00001 0.00003 -0.00003 0.00000 2.10339 A14 2.07800 0.00000 -0.00001 0.00001 0.00001 2.07801 A15 2.10226 -0.00001 0.00001 0.00000 0.00001 2.10227 A16 2.10281 0.00000 0.00000 -0.00002 -0.00002 2.10279 A17 2.10272 0.00000 0.00000 -0.00004 -0.00004 2.10268 A18 2.05675 0.00002 -0.00001 0.00008 0.00007 2.05682 A19 2.12057 -0.00002 0.00000 -0.00006 -0.00006 2.12052 A20 2.10691 0.00001 -0.00003 0.00010 0.00008 2.10699 A21 2.12044 0.00000 -0.00009 0.00019 0.00010 2.12054 A22 2.05293 -0.00001 0.00011 -0.00031 -0.00020 2.05273 A23 2.08052 0.00000 -0.00003 0.00002 -0.00001 2.08051 A24 2.07564 0.00001 -0.00008 0.00013 0.00005 2.07569 A25 2.12696 -0.00001 0.00011 -0.00015 -0.00004 2.12692 A26 2.09466 0.00000 0.00003 -0.00007 -0.00004 2.09462 A27 2.09066 0.00000 -0.00005 0.00010 0.00005 2.09071 A28 2.09784 -0.00001 0.00002 -0.00004 -0.00001 2.09783 A29 2.03597 0.00000 0.00004 -0.00004 0.00000 2.03597 A30 2.03488 -0.00002 0.00001 -0.00007 -0.00006 2.03482 A31 2.21113 0.00001 -0.00005 0.00011 0.00006 2.21119 A32 2.03330 0.00000 0.00001 0.00003 0.00004 2.03334 A33 2.03785 0.00001 0.00002 0.00001 0.00003 2.03788 A34 2.21088 -0.00001 -0.00002 -0.00006 -0.00008 2.21080 D1 -3.14156 0.00000 0.00014 -0.00057 -0.00043 3.14119 D2 -1.05123 0.00000 0.00011 -0.00052 -0.00041 -1.05164 D3 1.05138 0.00000 0.00017 -0.00065 -0.00048 1.05089 D4 -3.13707 -0.00009 -0.00093 -0.00047 -0.00139 -3.13846 D5 0.00063 0.00009 0.00098 0.00066 0.00165 0.00228 D6 -3.13803 0.00009 0.00091 0.00111 0.00202 -3.13602 D7 0.01543 0.00009 0.00093 0.00124 0.00217 0.01760 D8 0.00742 -0.00009 -0.00098 -0.00001 -0.00099 0.00643 D9 -3.12230 -0.00008 -0.00096 0.00012 -0.00084 -3.12314 D10 -3.12983 0.00001 -0.00001 0.00003 0.00002 -3.12981 D11 -0.00450 0.00000 0.00011 -0.00026 -0.00015 -0.00465 D12 0.00009 0.00000 -0.00003 -0.00010 -0.00013 -0.00004 D13 3.12542 0.00000 0.00008 -0.00038 -0.00030 3.12512 D14 3.13807 -0.00001 0.00001 0.00000 0.00001 3.13808 D15 -0.01090 0.00000 0.00001 0.00008 0.00009 -0.01080 D16 0.00872 0.00000 0.00003 0.00013 0.00017 0.00889 D17 -3.14025 0.00000 0.00004 0.00021 0.00025 -3.14000 D18 -0.01450 0.00000 0.00001 0.00000 0.00001 -0.01449 D19 3.04321 0.00000 -0.00002 -0.00029 -0.00031 3.04290 D20 -3.13982 0.00000 -0.00010 0.00028 0.00018 -3.13964 D21 -0.08211 0.00000 -0.00013 -0.00001 -0.00014 -0.08225 D22 0.02036 0.00000 0.00000 0.00007 0.00007 0.02043 D23 -3.03742 0.00000 0.00018 0.00028 0.00046 -3.03696 D24 -3.03424 0.00000 0.00003 0.00037 0.00040 -3.03384 D25 0.19117 0.00000 0.00021 0.00058 0.00079 0.19196 D26 -2.35018 -0.00001 0.00011 -0.00242 -0.00231 -2.35248 D27 0.74328 -0.00001 0.00023 -0.00261 -0.00237 0.74090 D28 0.70663 -0.00001 0.00008 -0.00271 -0.00263 0.70400 D29 -2.48310 -0.00001 0.00020 -0.00290 -0.00270 -2.48580 D30 -0.01132 0.00000 0.00000 -0.00004 -0.00003 -0.01136 D31 -3.14140 0.00000 -0.00001 -0.00001 -0.00003 -3.14142 D32 3.04961 0.00000 -0.00017 -0.00022 -0.00039 3.04922 D33 -0.08046 0.00000 -0.00019 -0.00020 -0.00039 -0.08085 D34 -2.47627 0.00000 -0.00078 0.00187 0.00110 -2.47517 D35 0.71455 0.00001 -0.00065 0.00178 0.00114 0.71568 D36 0.74665 0.00000 -0.00060 0.00206 0.00146 0.74811 D37 -2.34572 0.00001 -0.00047 0.00197 0.00150 -2.34422 D38 -0.00309 0.00000 -0.00002 -0.00006 -0.00009 -0.00317 D39 -3.13727 0.00000 -0.00003 -0.00014 -0.00017 -3.13744 D40 3.12664 0.00000 -0.00001 -0.00009 -0.00009 3.12654 D41 -0.00755 0.00000 -0.00001 -0.00017 -0.00018 -0.00773 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005245 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-5.751305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017483 0.001989 0.003862 2 8 0 -0.017034 0.004177 1.435456 3 6 0 1.178997 0.008601 2.024931 4 6 0 1.076777 0.006352 3.517789 5 6 0 2.265754 0.017476 4.239843 6 6 0 2.212915 0.001626 5.615597 7 6 0 0.991883 -0.007735 6.272317 8 6 0 -0.190165 -0.025588 5.561857 9 6 0 -0.146633 -0.020400 4.174264 10 1 0 -1.063428 -0.030298 3.601441 11 1 0 -1.126199 -0.032351 6.103713 12 7 0 0.905601 0.106558 7.738858 13 8 0 0.060823 -0.563620 8.286479 14 8 0 1.650638 0.899332 8.264164 15 7 0 3.483744 -0.114472 6.351795 16 8 0 3.505297 -0.900346 7.270240 17 8 0 4.410755 0.545687 5.944795 18 1 0 3.219157 0.022966 3.726912 19 8 0 2.223035 0.012952 1.433905 20 1 0 -1.020117 -0.001957 -0.314630 21 1 0 0.531270 0.891104 -0.357516 22 1 0 0.537160 -0.884998 -0.354399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432012 0.000000 3 C 2.331069 1.333413 0.000000 4 C 3.670123 2.352134 1.496355 0.000000 5 C 4.795675 3.616059 2.467175 1.391098 0.000000 6 C 6.025902 4.737748 3.736565 2.385714 1.376860 7 C 6.343743 4.940979 4.251537 2.755872 2.398819 8 C 5.561942 4.130139 3.792838 2.405074 2.789466 9 C 4.173690 2.741983 2.525425 1.388671 2.413576 10 H 3.756592 2.405747 2.741417 2.142152 3.390176 11 H 6.206237 4.798354 4.685304 3.397294 3.870639 12 N 7.786517 6.371390 5.721302 4.225727 3.755138 13 O 8.302021 6.874953 6.386293 4.908915 4.644854 14 O 8.467882 7.086161 6.320117 4.863621 4.165477 15 N 7.233587 6.036548 4.903953 3.720172 2.441567 16 O 8.110444 6.875295 5.809571 4.560779 3.400319 17 O 7.408855 6.342924 5.108625 4.158924 2.790501 18 H 4.910424 3.965357 2.656915 2.152626 1.082637 19 O 2.628613 2.240087 1.199727 2.378344 2.806266 20 H 1.085388 2.017180 3.210882 4.368577 5.616098 21 H 1.088622 2.074133 2.621911 4.012275 4.990728 22 H 1.088650 2.073968 2.621390 4.009929 4.990947 6 7 8 9 10 6 C 0.000000 7 C 1.386465 0.000000 8 C 2.403835 1.379242 0.000000 9 C 2.765030 2.387091 1.388286 0.000000 10 H 3.846071 3.370221 2.146123 1.081081 0.000000 11 H 3.374773 2.124925 1.081579 2.163901 2.503060 12 N 2.495659 1.473516 2.440799 3.718823 4.584106 13 O 3.476293 2.287517 2.788555 4.153124 4.847469 14 O 2.852532 2.285647 3.398013 4.561071 5.474610 15 N 1.473252 2.495412 3.758924 4.234398 5.314913 16 O 2.285093 2.847781 4.164159 4.867850 5.923708 17 O 2.287985 3.478826 4.652039 4.921892 5.982453 18 H 2.140119 3.382421 3.872061 3.395666 4.284753 19 O 4.181719 4.992633 4.781737 3.622983 3.937120 20 H 6.754265 6.887383 5.934853 4.573126 3.916413 21 H 6.268746 6.706322 6.033223 4.671983 4.366392 22 H 6.263793 6.699979 6.022431 4.660889 4.352133 11 12 13 14 15 11 H 0.000000 12 N 2.611744 0.000000 13 O 2.540814 1.209412 0.000000 14 O 3.639561 1.208104 2.160610 0.000000 15 N 4.617343 2.935919 3.957414 2.836412 0.000000 16 O 4.854375 2.826991 3.607012 2.768842 1.208968 17 O 5.569313 3.962020 5.063197 3.622539 1.208639 18 H 4.953217 4.631980 5.577527 4.880054 2.641762 19 O 5.746871 6.441803 7.208701 6.911277 5.078510 20 H 6.419292 8.281234 8.686943 9.030004 8.046033 21 H 6.734052 8.142905 8.778166 8.694045 7.398860 22 H 6.723167 8.162091 8.659963 8.871488 7.365399 16 17 18 19 20 16 O 0.000000 17 O 2.160479 0.000000 18 H 3.672812 2.571410 0.000000 19 O 6.044924 5.041632 2.500048 0.000000 20 H 8.877879 8.305100 5.857143 3.684513 0.000000 21 H 8.380739 7.408700 4.965979 2.615800 1.790587 22 H 8.182004 7.532028 4.967354 2.616586 1.790657 21 22 21 H 0.000000 22 H 1.776114 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.027458 -0.401495 0.001355 2 8 0 3.635586 -0.737839 -0.013701 3 6 0 2.806428 0.306240 0.006011 4 6 0 1.368991 -0.109321 -0.006771 5 6 0 0.411769 0.900006 0.004957 6 6 0 -0.921705 0.557104 0.007957 7 6 0 -1.305251 -0.775003 -0.017898 8 6 0 -0.360847 -1.780183 -0.022828 9 6 0 0.986134 -1.444145 -0.015297 10 1 0 1.739923 -2.219052 -0.022885 11 1 0 -0.692419 -2.809479 -0.043384 12 7 0 -2.719982 -1.166449 -0.146574 13 8 0 -3.078531 -2.124751 0.498236 14 8 0 -3.388589 -0.529314 -0.925380 15 7 0 -1.910459 1.640165 0.148737 16 8 0 -2.815080 1.446965 0.927157 17 8 0 -1.706776 2.648826 -0.485239 18 1 0 0.711391 1.940124 0.026966 19 8 0 3.163199 1.451396 0.032018 20 1 0 5.558250 -1.348056 -0.017258 21 1 0 5.274679 0.199625 -0.871934 22 1 0 5.264937 0.159347 0.903697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883295 0.3103912 0.2504703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.7800390563 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.90D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000030 0.000039 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) = -869.047492421 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000019832 0.000002094 -0.000018482 2 8 -0.000033195 -0.000012322 -0.000027013 3 6 0.000073954 0.000066258 0.000066360 4 6 0.000042153 -0.000014833 -0.000030707 5 6 -0.000038933 0.000003645 0.000001717 6 6 0.000079114 -0.000031337 0.000042908 7 6 0.000003653 0.000019380 0.000114325 8 6 -0.000002086 -0.000000002 -0.000031993 9 6 0.000035551 -0.000005665 0.000019704 10 1 -0.000030010 0.000000584 -0.000019084 11 1 -0.000035067 -0.000010299 0.000003193 12 7 0.000005018 -0.000039604 -0.000010958 13 8 0.000030576 0.000022520 -0.000035472 14 8 -0.000049623 -0.000032753 -0.000032207 15 7 -0.000026465 0.000013303 0.000001207 16 8 -0.000006907 0.000039709 -0.000042487 17 8 -0.000049718 -0.000032659 0.000029593 18 1 0.000021465 0.000005258 -0.000014563 19 8 -0.000022315 -0.000017265 0.000031422 20 1 -0.000001476 0.000004670 -0.000014560 21 1 0.000009326 0.000018561 -0.000013334 22 1 0.000014817 0.000000758 -0.000019571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114325 RMS 0.000032790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098955 RMS 0.000025449 Search for a local minimum. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 10 11 12 13 DE= -3.80D-07 DEPred=-5.75D-07 R= 6.61D-01 Trust test= 6.61D-01 RLast= 7.07D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00361 0.00936 0.01119 0.01194 0.01747 Eigenvalues --- 0.01820 0.01844 0.02146 0.02181 0.02246 Eigenvalues --- 0.02249 0.02256 0.02454 0.03393 0.06840 Eigenvalues --- 0.10261 0.10651 0.11671 0.12340 0.15817 Eigenvalues --- 0.15991 0.16000 0.16009 0.16017 0.16215 Eigenvalues --- 0.22124 0.22794 0.23762 0.24330 0.24791 Eigenvalues --- 0.24976 0.24993 0.25045 0.25056 0.25255 Eigenvalues --- 0.26038 0.29677 0.33910 0.34818 0.35352 Eigenvalues --- 0.35431 0.35701 0.35960 0.36286 0.36522 Eigenvalues --- 0.37026 0.38677 0.42711 0.42893 0.44479 Eigenvalues --- 0.45170 0.47493 0.49624 0.51631 0.60258 Eigenvalues --- 0.93895 0.96561 0.97043 0.97367 1.02501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.97834452D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76858 0.15188 0.07142 0.01189 -0.00378 Iteration 1 RMS(Cart)= 0.00031407 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70611 0.00006 0.00001 0.00009 0.00010 2.70621 R2 2.05109 0.00001 0.00002 0.00001 0.00003 2.05111 R3 2.05720 0.00001 0.00002 0.00001 0.00003 2.05723 R4 2.05725 0.00001 0.00002 0.00001 0.00003 2.05728 R5 2.51979 0.00010 0.00007 0.00005 0.00012 2.51991 R6 2.82770 -0.00002 0.00001 -0.00003 -0.00002 2.82769 R7 2.26716 -0.00004 -0.00004 0.00001 -0.00003 2.26712 R8 2.62879 0.00000 -0.00006 0.00006 0.00000 2.62879 R9 2.62421 0.00000 0.00002 -0.00001 0.00001 2.62422 R10 2.60189 0.00003 0.00005 0.00000 0.00005 2.60194 R11 2.04589 0.00003 0.00004 0.00002 0.00005 2.04594 R12 2.62004 0.00001 -0.00001 0.00004 0.00003 2.62007 R13 2.78404 -0.00008 -0.00007 -0.00009 -0.00016 2.78388 R14 2.60639 0.00003 0.00006 -0.00001 0.00005 2.60644 R15 2.78454 -0.00008 -0.00011 -0.00005 -0.00016 2.78438 R16 2.62348 0.00000 -0.00004 0.00005 0.00000 2.62348 R17 2.04389 0.00003 0.00004 0.00003 0.00006 2.04395 R18 2.04295 0.00003 0.00004 0.00003 0.00007 2.04302 R19 2.28546 -0.00006 -0.00003 -0.00002 -0.00005 2.28541 R20 2.28299 -0.00006 -0.00003 -0.00001 -0.00004 2.28294 R21 2.28462 -0.00006 -0.00005 0.00001 -0.00005 2.28457 R22 2.28400 -0.00006 -0.00006 0.00001 -0.00005 2.28395 A1 1.84451 0.00000 0.00001 0.00001 0.00002 1.84453 A2 1.91983 0.00001 0.00004 0.00001 0.00005 1.91988 A3 1.91957 0.00002 0.00004 0.00003 0.00007 1.91964 A4 1.93557 -0.00001 -0.00004 -0.00002 -0.00005 1.93552 A5 1.93565 -0.00001 -0.00004 0.00000 -0.00005 1.93561 A6 1.90806 -0.00001 -0.00001 -0.00002 -0.00003 1.90802 A7 2.00461 0.00010 0.00011 0.00015 0.00026 2.00487 A8 1.96034 0.00002 -0.00002 0.00010 0.00008 1.96042 A9 2.16856 0.00001 0.00006 -0.00010 -0.00004 2.16852 A10 2.15428 -0.00002 -0.00005 0.00000 -0.00004 2.15424 A11 2.04816 0.00002 0.00005 0.00002 0.00007 2.04823 A12 2.13157 -0.00002 -0.00008 0.00005 -0.00003 2.13155 A13 2.10339 -0.00001 0.00003 -0.00007 -0.00004 2.10334 A14 2.07801 0.00000 -0.00003 0.00005 0.00002 2.07803 A15 2.10227 -0.00001 0.00001 -0.00006 -0.00005 2.10222 A16 2.10279 0.00000 0.00002 0.00001 0.00002 2.10281 A17 2.10268 0.00000 0.00002 -0.00001 0.00001 2.10269 A18 2.05682 0.00002 -0.00001 0.00008 0.00007 2.05688 A19 2.12052 -0.00002 0.00001 -0.00007 -0.00006 2.12046 A20 2.10699 -0.00001 -0.00001 -0.00002 -0.00003 2.10695 A21 2.12054 0.00000 -0.00005 0.00006 0.00001 2.12055 A22 2.05273 0.00001 0.00007 -0.00004 0.00003 2.05276 A23 2.08051 0.00000 -0.00001 0.00001 0.00000 2.08051 A24 2.07569 0.00001 -0.00002 0.00006 0.00005 2.07574 A25 2.12692 -0.00001 0.00003 -0.00007 -0.00004 2.12687 A26 2.09462 0.00001 0.00001 0.00004 0.00005 2.09467 A27 2.09071 0.00000 -0.00001 0.00001 0.00000 2.09071 A28 2.09783 -0.00001 0.00001 -0.00005 -0.00004 2.09779 A29 2.03597 0.00000 -0.00001 0.00003 0.00001 2.03598 A30 2.03482 -0.00001 0.00000 -0.00003 -0.00003 2.03479 A31 2.21119 0.00001 0.00001 0.00000 0.00001 2.21120 A32 2.03334 0.00000 -0.00003 0.00003 0.00000 2.03335 A33 2.03788 0.00001 -0.00002 0.00004 0.00002 2.03791 A34 2.21080 0.00000 0.00005 -0.00007 -0.00003 2.21077 D1 3.14119 0.00000 0.00013 -0.00024 -0.00011 3.14108 D2 -1.05164 0.00000 0.00012 -0.00026 -0.00014 -1.05178 D3 1.05089 0.00000 0.00016 -0.00026 -0.00010 1.05079 D4 -3.13846 0.00002 0.00020 0.00007 0.00027 -3.13819 D5 0.00228 -0.00002 -0.00026 0.00003 -0.00023 0.00205 D6 -3.13602 -0.00002 -0.00040 0.00013 -0.00028 -3.13629 D7 0.01760 -0.00002 -0.00042 0.00016 -0.00027 0.01734 D8 0.00643 0.00002 0.00006 0.00016 0.00022 0.00665 D9 -3.12314 0.00002 0.00004 0.00019 0.00023 -3.12291 D10 -3.12981 0.00000 0.00002 0.00002 0.00004 -3.12976 D11 -0.00465 0.00000 0.00006 0.00001 0.00008 -0.00457 D12 -0.00004 0.00000 0.00004 -0.00001 0.00003 0.00000 D13 3.12512 0.00000 0.00008 -0.00002 0.00007 3.12519 D14 3.13808 0.00000 -0.00002 -0.00004 -0.00007 3.13801 D15 -0.01080 0.00000 -0.00005 -0.00003 -0.00009 -0.01089 D16 0.00889 0.00000 -0.00005 -0.00001 -0.00006 0.00883 D17 -3.14000 0.00000 -0.00007 0.00000 -0.00008 -3.14007 D18 -0.01449 0.00000 -0.00002 0.00002 0.00001 -0.01448 D19 3.04290 0.00000 0.00007 0.00013 0.00020 3.04311 D20 -3.13964 0.00000 -0.00006 0.00003 -0.00003 -3.13967 D21 -0.08225 0.00000 0.00003 0.00014 0.00017 -0.08208 D22 0.02043 0.00000 0.00000 -0.00002 -0.00002 0.02041 D23 -3.03696 0.00000 -0.00012 0.00004 -0.00007 -3.03703 D24 -3.03384 -0.00001 -0.00009 -0.00014 -0.00023 -3.03407 D25 0.19196 -0.00001 -0.00021 -0.00008 -0.00029 0.19168 D26 -2.35248 -0.00001 0.00064 -0.00097 -0.00032 -2.35281 D27 0.74090 0.00000 0.00063 -0.00091 -0.00028 0.74063 D28 0.70400 0.00000 0.00074 -0.00086 -0.00012 0.70388 D29 -2.48580 0.00000 0.00072 -0.00079 -0.00007 -2.48587 D30 -0.01136 0.00000 0.00000 0.00000 -0.00001 -0.01136 D31 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D32 3.04922 0.00000 0.00010 -0.00006 0.00005 3.04926 D33 -0.08085 0.00000 0.00010 -0.00005 0.00005 -0.08080 D34 -2.47517 0.00000 -0.00046 0.00105 0.00059 -2.47458 D35 0.71568 0.00001 -0.00039 0.00111 0.00072 0.71640 D36 0.74811 0.00000 -0.00056 0.00111 0.00054 0.74866 D37 -2.34422 0.00001 -0.00050 0.00117 0.00067 -2.34355 D38 -0.00317 0.00000 0.00003 0.00002 0.00004 -0.00313 D39 -3.13744 0.00000 0.00005 0.00001 0.00006 -3.13738 D40 3.12654 0.00000 0.00003 0.00001 0.00004 3.12658 D41 -0.00773 0.00000 0.00006 0.00000 0.00006 -0.00767 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-7.603179D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.432 -DE/DX = 0.0001 ! ! R2 R(1,20) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3334 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4964 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3769 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3865 -DE/DX = 0.0 ! ! R13 R(6,15) 1.4733 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3792 -DE/DX = 0.0 ! ! R15 R(7,12) 1.4735 -DE/DX = -0.0001 ! ! R16 R(8,9) 1.3883 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0816 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0811 -DE/DX = 0.0 ! ! R19 R(12,13) 1.2094 -DE/DX = -0.0001 ! ! R20 R(12,14) 1.2081 -DE/DX = -0.0001 ! ! R21 R(15,16) 1.209 -DE/DX = -0.0001 ! ! R22 R(15,17) 1.2086 -DE/DX = -0.0001 ! ! A1 A(2,1,20) 105.6829 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.9982 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.983 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9003 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.9047 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.3236 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8558 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 112.3192 -DE/DX = 0.0 ! ! A9 A(2,3,19) 124.2495 -DE/DX = 0.0 ! ! A10 A(4,3,19) 123.4312 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.351 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.1301 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.5152 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.0612 -DE/DX = 0.0 ! ! A15 A(4,5,18) 120.451 -DE/DX = 0.0 ! ! A16 A(6,5,18) 120.481 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4748 -DE/DX = 0.0 ! ! A18 A(5,6,15) 117.8469 -DE/DX = 0.0 ! ! A19 A(7,6,15) 121.4966 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7215 -DE/DX = 0.0 ! ! A21 A(6,7,12) 121.4979 -DE/DX = 0.0 ! ! A22 A(8,7,12) 117.6126 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.2046 -DE/DX = 0.0 ! ! A24 A(7,8,11) 118.9285 -DE/DX = 0.0 ! ! A25 A(9,8,11) 121.8635 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.0131 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.7888 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.1968 -DE/DX = 0.0 ! ! A29 A(7,12,13) 116.6523 -DE/DX = 0.0 ! ! A30 A(7,12,14) 116.5865 -DE/DX = 0.0 ! ! A31 A(13,12,14) 126.6918 -DE/DX = 0.0 ! ! A32 A(6,15,16) 116.502 -DE/DX = 0.0 ! ! A33 A(6,15,17) 116.7622 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.6694 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.9772 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -60.2546 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 60.2118 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.8205 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) 0.1304 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6805 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 1.0086 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 0.3682 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -178.9427 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -179.3247 -DE/DX = 0.0 ! ! D11 D(3,4,5,18) -0.2663 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.002 -DE/DX = 0.0 ! ! D13 D(9,4,5,18) 179.0564 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 179.7987 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -0.619 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.5092 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -179.9086 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.83 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) 174.3454 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) -179.8882 -DE/DX = 0.0 ! ! D21 D(18,5,6,15) -4.7127 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 1.1705 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) -174.0048 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) -173.8261 -DE/DX = 0.0 ! ! D25 D(15,6,7,12) 10.9986 -DE/DX = 0.0 ! ! D26 D(5,6,15,16) -134.7874 -DE/DX = 0.0 ! ! D27 D(5,6,15,17) 42.4507 -DE/DX = 0.0 ! ! D28 D(7,6,15,16) 40.336 -DE/DX = 0.0 ! ! D29 D(7,6,15,17) -142.4259 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.6506 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) -179.9902 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) 174.7072 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) -4.6324 -DE/DX = 0.0 ! ! D34 D(6,7,12,13) -141.8168 -DE/DX = 0.0 ! ! D35 D(6,7,12,14) 41.0057 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 42.8636 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) -134.3139 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) -0.1817 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) -179.7622 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) 179.1377 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) -0.4428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017483 0.001989 0.003862 2 8 0 -0.017034 0.004177 1.435456 3 6 0 1.178997 0.008601 2.024931 4 6 0 1.076777 0.006352 3.517789 5 6 0 2.265754 0.017476 4.239843 6 6 0 2.212915 0.001626 5.615597 7 6 0 0.991883 -0.007735 6.272317 8 6 0 -0.190165 -0.025588 5.561857 9 6 0 -0.146633 -0.020400 4.174264 10 1 0 -1.063428 -0.030298 3.601441 11 1 0 -1.126199 -0.032351 6.103713 12 7 0 0.905601 0.106558 7.738858 13 8 0 0.060823 -0.563620 8.286479 14 8 0 1.650638 0.899332 8.264164 15 7 0 3.483744 -0.114472 6.351795 16 8 0 3.505297 -0.900346 7.270240 17 8 0 4.410755 0.545687 5.944795 18 1 0 3.219157 0.022966 3.726912 19 8 0 2.223035 0.012952 1.433905 20 1 0 -1.020117 -0.001957 -0.314630 21 1 0 0.531270 0.891104 -0.357516 22 1 0 0.537160 -0.884998 -0.354399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432012 0.000000 3 C 2.331069 1.333413 0.000000 4 C 3.670123 2.352134 1.496355 0.000000 5 C 4.795675 3.616059 2.467175 1.391098 0.000000 6 C 6.025902 4.737748 3.736565 2.385714 1.376860 7 C 6.343743 4.940979 4.251537 2.755872 2.398819 8 C 5.561942 4.130139 3.792838 2.405074 2.789466 9 C 4.173690 2.741983 2.525425 1.388671 2.413576 10 H 3.756592 2.405747 2.741417 2.142152 3.390176 11 H 6.206237 4.798354 4.685304 3.397294 3.870639 12 N 7.786517 6.371390 5.721302 4.225727 3.755138 13 O 8.302021 6.874953 6.386293 4.908915 4.644854 14 O 8.467882 7.086161 6.320117 4.863621 4.165477 15 N 7.233587 6.036548 4.903953 3.720172 2.441567 16 O 8.110444 6.875295 5.809571 4.560779 3.400319 17 O 7.408855 6.342924 5.108625 4.158924 2.790501 18 H 4.910424 3.965357 2.656915 2.152626 1.082637 19 O 2.628613 2.240087 1.199727 2.378344 2.806266 20 H 1.085388 2.017180 3.210882 4.368577 5.616098 21 H 1.088622 2.074133 2.621911 4.012275 4.990728 22 H 1.088650 2.073968 2.621390 4.009929 4.990947 6 7 8 9 10 6 C 0.000000 7 C 1.386465 0.000000 8 C 2.403835 1.379242 0.000000 9 C 2.765030 2.387091 1.388286 0.000000 10 H 3.846071 3.370221 2.146123 1.081081 0.000000 11 H 3.374773 2.124925 1.081579 2.163901 2.503060 12 N 2.495659 1.473516 2.440799 3.718823 4.584106 13 O 3.476293 2.287517 2.788555 4.153124 4.847469 14 O 2.852532 2.285647 3.398013 4.561071 5.474610 15 N 1.473252 2.495412 3.758924 4.234398 5.314913 16 O 2.285093 2.847781 4.164159 4.867850 5.923708 17 O 2.287985 3.478826 4.652039 4.921892 5.982453 18 H 2.140119 3.382421 3.872061 3.395666 4.284753 19 O 4.181719 4.992633 4.781737 3.622983 3.937120 20 H 6.754265 6.887383 5.934853 4.573126 3.916413 21 H 6.268746 6.706322 6.033223 4.671983 4.366392 22 H 6.263793 6.699979 6.022431 4.660889 4.352133 11 12 13 14 15 11 H 0.000000 12 N 2.611744 0.000000 13 O 2.540814 1.209412 0.000000 14 O 3.639561 1.208104 2.160610 0.000000 15 N 4.617343 2.935919 3.957414 2.836412 0.000000 16 O 4.854375 2.826991 3.607012 2.768842 1.208968 17 O 5.569313 3.962020 5.063197 3.622539 1.208639 18 H 4.953217 4.631980 5.577527 4.880054 2.641762 19 O 5.746871 6.441803 7.208701 6.911277 5.078510 20 H 6.419292 8.281234 8.686943 9.030004 8.046033 21 H 6.734052 8.142905 8.778166 8.694045 7.398860 22 H 6.723167 8.162091 8.659963 8.871488 7.365399 16 17 18 19 20 16 O 0.000000 17 O 2.160479 0.000000 18 H 3.672812 2.571410 0.000000 19 O 6.044924 5.041632 2.500048 0.000000 20 H 8.877879 8.305100 5.857143 3.684513 0.000000 21 H 8.380739 7.408700 4.965979 2.615800 1.790587 22 H 8.182004 7.532028 4.967354 2.616586 1.790657 21 22 21 H 0.000000 22 H 1.776114 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.027458 -0.401495 0.001355 2 8 0 3.635586 -0.737839 -0.013701 3 6 0 2.806428 0.306240 0.006011 4 6 0 1.368991 -0.109321 -0.006771 5 6 0 0.411769 0.900006 0.004957 6 6 0 -0.921705 0.557104 0.007957 7 6 0 -1.305251 -0.775003 -0.017898 8 6 0 -0.360847 -1.780183 -0.022828 9 6 0 0.986134 -1.444145 -0.015297 10 1 0 1.739923 -2.219052 -0.022885 11 1 0 -0.692419 -2.809479 -0.043384 12 7 0 -2.719982 -1.166449 -0.146574 13 8 0 -3.078531 -2.124751 0.498236 14 8 0 -3.388589 -0.529314 -0.925380 15 7 0 -1.910459 1.640165 0.148737 16 8 0 -2.815080 1.446965 0.927157 17 8 0 -1.706776 2.648826 -0.485239 18 1 0 0.711391 1.940124 0.026966 19 8 0 3.163199 1.451396 0.032018 20 1 0 5.558250 -1.348056 -0.017258 21 1 0 5.274679 0.199625 -0.871934 22 1 0 5.264937 0.159347 0.903697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883295 0.3103912 0.2504703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70575 -19.69003 -19.68968 -19.68736 -19.68718 Alpha occ. eigenvalues -- -19.64802 -15.03061 -15.02835 -10.71058 -10.65794 Alpha occ. eigenvalues -- -10.65478 -10.61691 -10.61424 -10.61071 -10.61067 Alpha occ. eigenvalues -- -10.60793 -1.40610 -1.39946 -1.27629 -1.21995 Alpha occ. eigenvalues -- -1.21531 -1.18104 -1.05576 -0.96340 -0.94727 Alpha occ. eigenvalues -- -0.87611 -0.85348 -0.81078 -0.75281 -0.73758 Alpha occ. eigenvalues -- -0.69536 -0.68748 -0.66835 -0.66017 -0.64743 Alpha occ. eigenvalues -- -0.63902 -0.63174 -0.62654 -0.60433 -0.60064 Alpha occ. eigenvalues -- -0.57285 -0.56643 -0.55090 -0.52192 -0.51168 Alpha occ. eigenvalues -- -0.49345 -0.49096 -0.46399 -0.42152 -0.41986 Alpha occ. eigenvalues -- -0.41924 -0.41282 -0.41161 -0.41080 -0.39665 Alpha occ. eigenvalues -- -0.39440 -0.37112 -0.36847 Alpha virt. eigenvalues -- -0.09055 -0.06111 -0.02863 -0.01425 -0.00744 Alpha virt. eigenvalues -- 0.00946 0.01832 0.02444 0.02769 0.03700 Alpha virt. eigenvalues -- 0.04507 0.05165 0.05682 0.06036 0.06852 Alpha virt. eigenvalues -- 0.07421 0.07939 0.08864 0.09250 0.10533 Alpha virt. eigenvalues -- 0.11233 0.11675 0.12182 0.12551 0.12908 Alpha virt. eigenvalues -- 0.13280 0.14279 0.14610 0.14769 0.15604 Alpha virt. eigenvalues -- 0.16065 0.16556 0.17367 0.17799 0.18120 Alpha virt. eigenvalues -- 0.18456 0.18902 0.19397 0.20133 0.20411 Alpha virt. eigenvalues -- 0.20870 0.21154 0.21426 0.21961 0.22239 Alpha virt. eigenvalues -- 0.22860 0.23743 0.23781 0.24737 0.24900 Alpha virt. eigenvalues -- 0.25647 0.26179 0.26417 0.27303 0.27867 Alpha virt. eigenvalues -- 0.28152 0.28590 0.29605 0.29981 0.30290 Alpha virt. eigenvalues -- 0.30757 0.31022 0.32055 0.32394 0.32721 Alpha virt. eigenvalues -- 0.33524 0.34193 0.34797 0.34964 0.35701 Alpha virt. eigenvalues -- 0.36171 0.36430 0.36731 0.37710 0.38542 Alpha virt. eigenvalues -- 0.38638 0.40100 0.40679 0.41408 0.42635 Alpha virt. eigenvalues -- 0.43999 0.44144 0.44449 0.44903 0.45904 Alpha virt. eigenvalues -- 0.47036 0.48317 0.49774 0.50651 0.51136 Alpha virt. eigenvalues -- 0.52649 0.53052 0.53533 0.54867 0.55092 Alpha virt. eigenvalues -- 0.56622 0.57483 0.57622 0.58501 0.60041 Alpha virt. eigenvalues -- 0.60517 0.61260 0.61887 0.63186 0.64686 Alpha virt. eigenvalues -- 0.64807 0.65075 0.66558 0.66914 0.67596 Alpha virt. eigenvalues -- 0.68243 0.69174 0.69977 0.71009 0.71420 Alpha virt. eigenvalues -- 0.73161 0.74076 0.74924 0.74967 0.76706 Alpha virt. eigenvalues -- 0.77606 0.79111 0.80479 0.81478 0.81937 Alpha virt. eigenvalues -- 0.83261 0.84158 0.84973 0.86026 0.86657 Alpha virt. eigenvalues -- 0.87925 0.89905 0.90636 0.90982 0.92156 Alpha virt. eigenvalues -- 0.92663 0.93175 0.94873 0.96201 0.98225 Alpha virt. eigenvalues -- 0.98762 1.00969 1.02306 1.02868 1.03677 Alpha virt. eigenvalues -- 1.04903 1.06613 1.07489 1.08518 1.10275 Alpha virt. eigenvalues -- 1.10900 1.11419 1.12780 1.13247 1.14012 Alpha virt. eigenvalues -- 1.14525 1.15095 1.15836 1.17039 1.17529 Alpha virt. eigenvalues -- 1.18734 1.19413 1.19777 1.21446 1.21956 Alpha virt. eigenvalues -- 1.22822 1.22937 1.23740 1.24474 1.25582 Alpha virt. eigenvalues -- 1.26150 1.27099 1.27923 1.29645 1.30683 Alpha virt. eigenvalues -- 1.32345 1.32649 1.34445 1.36117 1.36848 Alpha virt. eigenvalues -- 1.37681 1.39667 1.40990 1.42460 1.44538 Alpha virt. eigenvalues -- 1.45738 1.47011 1.47202 1.49922 1.51317 Alpha virt. eigenvalues -- 1.53191 1.55907 1.56915 1.57855 1.60778 Alpha virt. eigenvalues -- 1.61297 1.61713 1.63122 1.63580 1.65231 Alpha virt. eigenvalues -- 1.67004 1.67590 1.69057 1.69226 1.72662 Alpha virt. eigenvalues -- 1.74195 1.75279 1.76059 1.77740 1.78104 Alpha virt. eigenvalues -- 1.80541 1.80936 1.82900 1.83224 1.84072 Alpha virt. eigenvalues -- 1.86572 1.88718 1.89761 1.90429 1.91676 Alpha virt. eigenvalues -- 1.92785 1.95608 1.96817 1.99332 2.00522 Alpha virt. eigenvalues -- 2.03065 2.03844 2.04411 2.09456 2.11353 Alpha virt. eigenvalues -- 2.14296 2.16937 2.18207 2.19632 2.20509 Alpha virt. eigenvalues -- 2.25880 2.27636 2.30694 2.33627 2.34580 Alpha virt. eigenvalues -- 2.36599 2.38576 2.39894 2.44960 2.48960 Alpha virt. eigenvalues -- 2.51838 2.53935 2.54999 2.56476 2.58329 Alpha virt. eigenvalues -- 2.61686 2.62310 2.64117 2.65554 2.66876 Alpha virt. eigenvalues -- 2.68836 2.70998 2.72162 2.73832 2.75225 Alpha virt. eigenvalues -- 2.76060 2.77535 2.81122 2.81640 2.90489 Alpha virt. eigenvalues -- 2.91908 2.96012 2.97976 3.00448 3.01750 Alpha virt. eigenvalues -- 3.04190 3.10354 3.12775 3.13032 3.13811 Alpha virt. eigenvalues -- 3.15766 3.17812 3.19675 3.21231 3.24140 Alpha virt. eigenvalues -- 3.25353 3.27464 3.28214 3.32404 3.33623 Alpha virt. eigenvalues -- 3.37118 3.38146 3.40722 3.41244 3.42435 Alpha virt. eigenvalues -- 3.43573 3.45202 3.47499 3.49104 3.50679 Alpha virt. eigenvalues -- 3.51561 3.54297 3.55156 3.56557 3.58734 Alpha virt. eigenvalues -- 3.60678 3.61158 3.63092 3.63900 3.67405 Alpha virt. eigenvalues -- 3.69074 3.69988 3.75060 3.80707 3.82615 Alpha virt. eigenvalues -- 3.86603 3.87629 3.88673 3.89728 3.91872 Alpha virt. eigenvalues -- 3.95812 3.97562 4.00892 4.03509 4.07358 Alpha virt. eigenvalues -- 4.12136 4.15056 4.15808 4.18358 4.25410 Alpha virt. eigenvalues -- 4.30574 4.34084 4.47456 4.51102 4.58321 Alpha virt. eigenvalues -- 4.64148 4.72563 4.76188 4.79039 4.83069 Alpha virt. eigenvalues -- 4.83132 4.88596 4.90450 5.01578 5.03226 Alpha virt. eigenvalues -- 5.03608 5.07246 5.08579 5.10871 5.13303 Alpha virt. eigenvalues -- 5.13728 5.15530 5.15972 5.17952 5.24129 Alpha virt. eigenvalues -- 5.30314 5.40659 5.42281 5.43840 5.45733 Alpha virt. eigenvalues -- 5.47597 5.55026 5.91857 6.03042 6.05794 Alpha virt. eigenvalues -- 6.20135 6.40625 6.41379 6.74525 6.74866 Alpha virt. eigenvalues -- 6.75283 6.78392 6.78615 6.79122 6.79353 Alpha virt. eigenvalues -- 6.82798 6.82964 6.88530 6.90113 6.92502 Alpha virt. eigenvalues -- 6.94492 6.96047 6.97407 6.98017 7.02804 Alpha virt. eigenvalues -- 7.04802 7.05048 7.08045 7.11428 7.13707 Alpha virt. eigenvalues -- 7.19429 7.23132 7.23579 7.24558 7.25527 Alpha virt. eigenvalues -- 7.26081 7.40897 7.47090 23.72278 24.02405 Alpha virt. eigenvalues -- 24.06637 24.08352 24.14516 24.20168 24.23676 Alpha virt. eigenvalues -- 24.28451 35.60945 35.69438 50.03410 50.03766 Alpha virt. eigenvalues -- 50.07960 50.10424 50.14175 50.15827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066348 0.163735 0.105680 -0.234008 -0.096839 -0.002458 2 O 0.163735 8.338183 0.032857 -0.031847 -0.105563 -0.035180 3 C 0.105680 0.032857 8.548462 -2.120441 -0.879601 -0.254163 4 C -0.234008 -0.031847 -2.120441 12.607134 1.413274 -4.376068 5 C -0.096839 -0.105563 -0.879601 1.413274 17.670583 2.788086 6 C -0.002458 -0.035180 -0.254163 -4.376068 2.788086 24.584719 7 C 0.001148 0.011390 -0.463284 -2.721344 -10.768317 -6.694202 8 C -0.015595 0.044295 0.485164 1.608045 -2.459577 -8.596984 9 C 0.024653 0.097876 -0.479802 -0.464456 -1.868510 -1.201598 10 H 0.001164 0.005141 0.028155 -0.024711 -0.002386 -0.007794 11 H 0.000103 0.000265 0.004837 0.001512 -0.009677 0.008351 12 N -0.000047 -0.000037 -0.005322 -0.091434 0.115626 0.124394 13 O 0.000027 0.000016 0.009368 0.049751 -0.002509 0.144965 14 O 0.000011 0.000005 0.003109 0.029442 -0.045663 -0.255239 15 N -0.000312 0.000052 -0.044262 -0.127200 0.039257 -0.269825 16 O -0.000042 0.000005 -0.001646 0.067912 0.237768 0.156223 17 O 0.000306 0.000036 0.063049 0.104878 -0.235216 -0.046964 18 H 0.000598 0.001143 -0.010517 0.056423 0.370746 -0.100937 19 O -0.025641 -0.093365 0.416997 -0.281240 0.129604 0.109298 20 H 0.394883 -0.058154 0.003806 0.037762 0.009294 0.000507 21 H 0.429523 -0.037926 -0.000103 0.001075 -0.010111 -0.000917 22 H 0.427390 -0.037247 -0.000060 0.002467 -0.010133 -0.001280 7 8 9 10 11 12 1 C 0.001148 -0.015595 0.024653 0.001164 0.000103 -0.000047 2 O 0.011390 0.044295 0.097876 0.005141 0.000265 -0.000037 3 C -0.463284 0.485164 -0.479802 0.028155 0.004837 -0.005322 4 C -2.721344 1.608045 -0.464456 -0.024711 0.001512 -0.091434 5 C -10.768317 -2.459577 -1.868510 -0.002386 -0.009677 0.115626 6 C -6.694202 -8.596984 -1.201598 -0.007794 0.008351 0.124394 7 C 29.487826 -3.058839 0.327379 0.003679 -0.000996 -0.241146 8 C -3.058839 27.979405 -10.265008 0.028885 0.281861 -0.084850 9 C 0.327379 -10.265008 20.001722 0.320932 0.065507 0.012283 10 H 0.003679 0.028885 0.320932 0.478004 -0.003410 -0.000478 11 H -0.000996 0.281861 0.065507 -0.003410 0.474043 -0.001168 12 N -0.241146 -0.084850 0.012283 -0.000478 -0.001168 6.574569 13 O 0.135214 -0.379421 0.077384 0.000051 0.008522 0.219771 14 O 0.034742 0.274861 0.002430 0.000066 -0.000678 0.283692 15 N 0.070785 0.186200 -0.021680 0.000193 -0.000037 -0.017379 16 O -0.374873 -0.063976 0.019215 -0.000026 0.000014 0.006979 17 O 0.198748 -0.040047 -0.011133 -0.000006 0.000092 0.022457 18 H 0.020930 -0.014619 0.026971 -0.000166 0.000048 -0.000208 19 O 0.016129 0.055613 -0.142042 0.000513 -0.000032 0.000017 20 H -0.000165 0.000225 -0.017275 0.000091 -0.000001 0.000000 21 H 0.000204 -0.001634 0.007471 -0.000049 0.000000 0.000000 22 H 0.000102 -0.001328 0.007726 -0.000033 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000027 0.000011 -0.000312 -0.000042 0.000306 0.000598 2 O 0.000016 0.000005 0.000052 0.000005 0.000036 0.001143 3 C 0.009368 0.003109 -0.044262 -0.001646 0.063049 -0.010517 4 C 0.049751 0.029442 -0.127200 0.067912 0.104878 0.056423 5 C -0.002509 -0.045663 0.039257 0.237768 -0.235216 0.370746 6 C 0.144965 -0.255239 -0.269825 0.156223 -0.046964 -0.100937 7 C 0.135214 0.034742 0.070785 -0.374873 0.198748 0.020930 8 C -0.379421 0.274861 0.186200 -0.063976 -0.040047 -0.014619 9 C 0.077384 0.002430 -0.021680 0.019215 -0.011133 0.026971 10 H 0.000051 0.000066 0.000193 -0.000026 -0.000006 -0.000166 11 H 0.008522 -0.000678 -0.000037 0.000014 0.000092 0.000048 12 N 0.219771 0.283692 -0.017379 0.006979 0.022457 -0.000208 13 O 7.881025 -0.040208 0.024217 -0.018683 0.001151 0.000055 14 O -0.040208 7.854198 0.001271 0.004219 -0.019490 -0.000009 15 N 0.024217 0.001271 6.592536 0.274606 0.224148 -0.001144 16 O -0.018683 0.004219 0.274606 7.862814 -0.037888 -0.000558 17 O 0.001151 -0.019490 0.224148 -0.037888 7.861540 0.009643 18 H 0.000055 -0.000009 -0.001144 -0.000558 0.009643 0.426807 19 O 0.000000 -0.000006 0.000157 -0.000031 -0.000296 0.007858 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000011 22 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000008 19 20 21 22 1 C -0.025641 0.394883 0.429523 0.427390 2 O -0.093365 -0.058154 -0.037926 -0.037247 3 C 0.416997 0.003806 -0.000103 -0.000060 4 C -0.281240 0.037762 0.001075 0.002467 5 C 0.129604 0.009294 -0.010111 -0.010133 6 C 0.109298 0.000507 -0.000917 -0.001280 7 C 0.016129 -0.000165 0.000204 0.000102 8 C 0.055613 0.000225 -0.001634 -0.001328 9 C -0.142042 -0.017275 0.007471 0.007726 10 H 0.000513 0.000091 -0.000049 -0.000033 11 H -0.000032 -0.000001 0.000000 0.000000 12 N 0.000017 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O -0.000006 0.000000 0.000000 0.000000 15 N 0.000157 0.000001 -0.000001 -0.000002 16 O -0.000031 0.000000 0.000000 0.000000 17 O -0.000296 0.000000 0.000000 0.000000 18 H 0.007858 -0.000003 0.000011 0.000008 19 O 8.267034 0.004167 -0.008310 -0.008294 20 H 0.004167 0.505341 -0.022944 -0.022984 21 H -0.008310 -0.022944 0.497525 -0.030373 22 H -0.008294 -0.022984 -0.030373 0.497664 Mulliken charges: 1 1 C -0.240629 2 O -0.295679 3 C 0.557716 4 C 0.493075 5 C -0.280138 6 C -0.072934 7 C 0.014890 8 C 0.037327 9 C -0.520043 10 H 0.172184 11 H 0.170842 12 N 0.082282 13 O -0.110695 14 O -0.126752 15 N 0.068418 16 O -0.132032 17 O -0.095009 18 H 0.206919 19 O -0.448129 20 H 0.165449 21 H 0.176561 22 H 0.176377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277758 2 O -0.295679 3 C 0.557716 4 C 0.493075 5 C -0.073218 6 C -0.072934 7 C 0.014890 8 C 0.208168 9 C -0.347859 12 N 0.082282 13 O -0.110695 14 O -0.126752 15 N 0.068418 16 O -0.132032 17 O -0.095009 19 O -0.448129 Electronic spatial extent (au): = 4077.4885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9154 Y= -3.6379 Z= -0.0755 Tot= 7.8143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0406 YY= -95.2342 ZZ= -91.8757 XY= -5.6000 XZ= 0.6724 YZ= 2.2664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3237 YY= -1.5174 ZZ= 1.8411 XY= -5.6000 XZ= 0.6724 YZ= 2.2664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.4409 YYY= -23.8525 ZZZ= 0.2271 XYY= 11.5322 XXY= -19.3974 XXZ= -1.9584 XZZ= 3.6640 YZZ= 4.0845 YYZ= -1.0530 XYZ= -2.8708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3449.2028 YYYY= -1078.6692 ZZZZ= -166.8284 XXXY= -144.5703 XXXZ= -2.9804 YYYX= -9.4607 YYYZ= 19.7408 ZZZX= 0.2406 ZZZY= -0.9832 XXYY= -910.9419 XXZZ= -665.7491 YYZZ= -211.1146 XXYZ= -1.9334 YYXZ= 9.5666 ZZXY= 6.9951 N-N= 1.090780039056D+03 E-N=-4.216594684147D+03 KE= 8.662901055191D+02 B after Tr= 0.028198 -0.005054 -0.001830 Rot= 0.999996 -0.000577 0.001140 -0.002442 Ang= -0.32 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 N,7,B11,6,A10,5,D9,0 O,12,B12,7,A11,6,D10,0 O,12,B13,7,A12,6,D11,0 N,6,B14,7,A13,8,D12,0 O,15,B15,6,A14,7,D13,0 O,15,B16,6,A15,7,D14,0 H,5,B17,6,A16,7,D15,0 O,3,B18,4,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.43201226 B2=1.33341341 B3=1.49635494 B4=1.39109787 B5=1.37685997 B6=1.38646548 B7=1.37924245 B8=1.38867112 B9=1.08108123 B10=1.08157868 B11=1.47351627 B12=1.20941247 B13=1.20810434 B14=1.47325228 B15=1.20896777 B16=1.20863947 B17=1.0826375 B18=1.19972695 B19=1.08538768 B20=1.08862213 B21=1.08865022 A1=114.85576841 A2=112.31922409 A3=117.35102246 A4=119.06120245 A5=120.47482874 A6=120.72146615 A7=120.51523905 A8=119.78880825 A9=121.86345141 A10=121.49788574 A11=116.65234267 A12=116.58651523 A13=121.496629 A14=116.50204895 A15=116.7621855 A16=120.48099225 A17=123.43122861 A18=105.68291819 A19=109.99815608 A20=109.98304869 D1=-179.82045131 D2=-179.68046399 D3=-179.32468706 D4=-0.83002476 D5=1.17049427 D6=-0.00201873 D7=-179.90861077 D8=179.13771764 D9=-174.0048194 D10=-141.81675066 D11=41.00565766 D12=-173.82610664 D13=40.33597439 D14=-142.42594447 D15=-179.88815233 D16=0.36820485 D17=179.97716782 D18=-60.25464144 D19=60.21178254 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\1 6-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. m ,p-dinitromethyl benzoate\\0,1\C,0.0064681454,0.0035829791,0.007206424 5\O,-0.0280485354,0.005771403,1.438800965\C,1.1679828932,0.0101952032, 2.0282757838\C,1.0657622447,0.0079466413,3.5211334382\C,2.2547397637,0 .01907028,4.2431874526\C,2.2019001261,0.0032204307,5.6189418349\C,0.98 08685228,-0.0061406912,6.2756615091\C,-0.2011798887,-0.0239932484,5.56 52021024\C,-0.1576477089,-0.0188051364,4.1776088143\H,-1.0744421278,-0 .0287034375,3.6047854276\H,-1.1372135653,-0.0307571128,6.1070578429\N, 0.8945864796,0.1081525691,7.7422025637\O,0.0498081262,-0.5620255143,8. 2898241514\O,1.6396231178,0.9009259775,8.2675089833\N,3.4727291824,-0. 1128775094,6.3551395374\O,3.4942828659,-0.898751179,7.2735844657\O,4.3 997406069,0.547281574,5.9481393266\H,3.2081420965,0.0245598867,3.73025 68494\O,2.2120204335,0.014546359,1.4372500295\H,-1.0311319272,-0.00036 28351,-0.3112852277\H,0.5202556696,0.8926986125,-0.3541713878\H,0.5261 450605,-0.8834032688,-0.3510541086\\Version=EM64L-G09RevD.01\State=1-A \HF=-869.0474924\RMSD=3.714e-09\RMSF=3.279e-05\Dipole=-1.974781,0.0014 617,-2.3562728\Quadrupole=0.7093388,1.2773863,-1.986725,-1.5902383,3.9 391362,0.9691837\PG=C01 [X(C8H6N2O6)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 8 hours 37 minutes 22.3 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:59:25 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-13362/124366/Gau-13608.chk" ------------------------------ 11. m,p-dinitromethyl benzoate ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0174827166,0.0019885952,0.0038616174 O,0,-0.0170339642,0.0041770191,1.4354561579 C,0,1.1789974644,0.0086008193,2.0249309767 C,0,1.0767768159,0.0063522574,3.5177886311 C,0,2.2657543349,0.0174758961,4.2398426455 C,0,2.2129146973,0.0016260468,5.6155970278 C,0,0.991883094,-0.0077350752,6.272316702 C,0,-0.1901653175,-0.0255876323,5.5618572953 C,0,-0.1466331377,-0.0203995203,4.1742640072 H,0,-1.0634275566,-0.0302978214,3.6014406205 H,0,-1.1261989942,-0.0323514967,6.1037130358 N,0,0.9056010508,0.1065581851,7.7388577566 O,0,0.0608226974,-0.5636198982,8.2864793443 O,0,1.650637689,0.8993315936,8.2641641762 N,0,3.4837437536,-0.1144718934,6.3517947303 O,0,3.5052974371,-0.9003455629,7.2702396586 O,0,4.4107551781,0.5456871901,5.9447945195 H,0,3.2191566677,0.0229655028,3.7269120423 O,0,2.2230350047,0.0129519751,1.4339052224 H,0,-1.020117356,-0.001957219,-0.3146300348 H,0,0.5312702408,0.8911042286,-0.3575161949 H,0,0.5371596317,-0.8849976527,-0.3543989157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.432 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4964 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.1997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3911 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3769 calculate D2E/DX2 analytically ! ! R11 R(5,18) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3865 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.4733 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3792 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.4735 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3883 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.2094 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.2081 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.209 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.2086 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.6829 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.9982 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.983 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 110.9003 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 110.9047 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 109.3236 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.8558 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.3192 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 124.2495 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 123.4312 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.351 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.1301 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.5152 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.0612 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 120.451 calculate D2E/DX2 analytically ! ! A16 A(6,5,18) 120.481 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.4748 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 117.8469 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 121.4966 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.7215 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 121.4979 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 117.6126 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.2046 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 118.9285 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 121.8635 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.0131 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.7888 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.1968 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 116.6523 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 116.5865 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 126.6918 calculate D2E/DX2 analytically ! ! A32 A(6,15,16) 116.502 calculate D2E/DX2 analytically ! ! A33 A(6,15,17) 116.7622 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.6694 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.9772 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -60.2546 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 60.2118 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.8205 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,19) 0.1304 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.6805 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 1.0086 calculate D2E/DX2 analytically ! ! D8 D(19,3,4,5) 0.3682 calculate D2E/DX2 analytically ! ! D9 D(19,3,4,9) -178.9427 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) -179.3247 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,18) -0.2663 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.002 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,18) 179.0564 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 179.7987 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) -0.619 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.5092 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -179.9086 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.83 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) 174.3454 calculate D2E/DX2 analytically ! ! D20 D(18,5,6,7) -179.8882 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,15) -4.7127 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 1.1705 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) -174.0048 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,8) -173.8261 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,12) 10.9986 calculate D2E/DX2 analytically ! ! D26 D(5,6,15,16) -134.7874 calculate D2E/DX2 analytically ! ! D27 D(5,6,15,17) 42.4507 calculate D2E/DX2 analytically ! ! D28 D(7,6,15,16) 40.336 calculate D2E/DX2 analytically ! ! D29 D(7,6,15,17) -142.4259 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.6506 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,11) -179.9902 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) 174.7072 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,11) -4.6324 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,13) -141.8168 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,14) 41.0057 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 42.8636 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) -134.3139 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,4) -0.1817 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) -179.7622 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,4) 179.1377 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,10) -0.4428 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 0.017483 0.001989 0.003862 2 8 0 -0.017034 0.004177 1.435456 3 6 0 1.178997 0.008601 2.024931 4 6 0 1.076777 0.006352 3.517789 5 6 0 2.265754 0.017476 4.239843 6 6 0 2.212915 0.001626 5.615597 7 6 0 0.991883 -0.007735 6.272317 8 6 0 -0.190165 -0.025588 5.561857 9 6 0 -0.146633 -0.020400 4.174264 10 1 0 -1.063428 -0.030298 3.601441 11 1 0 -1.126199 -0.032351 6.103713 12 7 0 0.905601 0.106558 7.738858 13 8 0 0.060823 -0.563620 8.286479 14 8 0 1.650638 0.899332 8.264164 15 7 0 3.483744 -0.114472 6.351795 16 8 0 3.505297 -0.900346 7.270240 17 8 0 4.410755 0.545687 5.944795 18 1 0 3.219157 0.022966 3.726912 19 8 0 2.223035 0.012952 1.433905 20 1 0 -1.020117 -0.001957 -0.314630 21 1 0 0.531270 0.891104 -0.357516 22 1 0 0.537160 -0.884998 -0.354399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432012 0.000000 3 C 2.331069 1.333413 0.000000 4 C 3.670123 2.352134 1.496355 0.000000 5 C 4.795675 3.616059 2.467175 1.391098 0.000000 6 C 6.025902 4.737748 3.736565 2.385714 1.376860 7 C 6.343743 4.940979 4.251537 2.755872 2.398819 8 C 5.561942 4.130139 3.792838 2.405074 2.789466 9 C 4.173690 2.741983 2.525425 1.388671 2.413576 10 H 3.756592 2.405747 2.741417 2.142152 3.390176 11 H 6.206237 4.798354 4.685304 3.397294 3.870639 12 N 7.786517 6.371390 5.721302 4.225727 3.755138 13 O 8.302021 6.874953 6.386293 4.908915 4.644854 14 O 8.467882 7.086161 6.320117 4.863621 4.165477 15 N 7.233587 6.036548 4.903953 3.720172 2.441567 16 O 8.110444 6.875295 5.809571 4.560779 3.400319 17 O 7.408855 6.342924 5.108625 4.158924 2.790501 18 H 4.910424 3.965357 2.656915 2.152626 1.082637 19 O 2.628613 2.240087 1.199727 2.378344 2.806266 20 H 1.085388 2.017180 3.210882 4.368577 5.616098 21 H 1.088622 2.074133 2.621911 4.012275 4.990728 22 H 1.088650 2.073968 2.621390 4.009929 4.990947 6 7 8 9 10 6 C 0.000000 7 C 1.386465 0.000000 8 C 2.403835 1.379242 0.000000 9 C 2.765030 2.387091 1.388286 0.000000 10 H 3.846071 3.370221 2.146123 1.081081 0.000000 11 H 3.374773 2.124925 1.081579 2.163901 2.503060 12 N 2.495659 1.473516 2.440799 3.718823 4.584106 13 O 3.476293 2.287517 2.788555 4.153124 4.847469 14 O 2.852532 2.285647 3.398013 4.561071 5.474610 15 N 1.473252 2.495412 3.758924 4.234398 5.314913 16 O 2.285093 2.847781 4.164159 4.867850 5.923708 17 O 2.287985 3.478826 4.652039 4.921892 5.982453 18 H 2.140119 3.382421 3.872061 3.395666 4.284753 19 O 4.181719 4.992633 4.781737 3.622983 3.937120 20 H 6.754265 6.887383 5.934853 4.573126 3.916413 21 H 6.268746 6.706322 6.033223 4.671983 4.366392 22 H 6.263793 6.699979 6.022431 4.660889 4.352133 11 12 13 14 15 11 H 0.000000 12 N 2.611744 0.000000 13 O 2.540814 1.209412 0.000000 14 O 3.639561 1.208104 2.160610 0.000000 15 N 4.617343 2.935919 3.957414 2.836412 0.000000 16 O 4.854375 2.826991 3.607012 2.768842 1.208968 17 O 5.569313 3.962020 5.063197 3.622539 1.208639 18 H 4.953217 4.631980 5.577527 4.880054 2.641762 19 O 5.746871 6.441803 7.208701 6.911277 5.078510 20 H 6.419292 8.281234 8.686943 9.030004 8.046033 21 H 6.734052 8.142905 8.778166 8.694045 7.398860 22 H 6.723167 8.162091 8.659963 8.871488 7.365399 16 17 18 19 20 16 O 0.000000 17 O 2.160479 0.000000 18 H 3.672812 2.571410 0.000000 19 O 6.044924 5.041632 2.500048 0.000000 20 H 8.877879 8.305100 5.857143 3.684513 0.000000 21 H 8.380739 7.408700 4.965979 2.615800 1.790587 22 H 8.182004 7.532028 4.967354 2.616586 1.790657 21 22 21 H 0.000000 22 H 1.776114 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 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 5.027458 -0.401495 0.001355 2 8 0 3.635586 -0.737839 -0.013701 3 6 0 2.806428 0.306240 0.006011 4 6 0 1.368991 -0.109321 -0.006771 5 6 0 0.411769 0.900006 0.004957 6 6 0 -0.921705 0.557104 0.007957 7 6 0 -1.305251 -0.775003 -0.017898 8 6 0 -0.360847 -1.780183 -0.022828 9 6 0 0.986134 -1.444145 -0.015297 10 1 0 1.739923 -2.219052 -0.022885 11 1 0 -0.692419 -2.809479 -0.043384 12 7 0 -2.719982 -1.166449 -0.146574 13 8 0 -3.078531 -2.124751 0.498236 14 8 0 -3.388589 -0.529314 -0.925380 15 7 0 -1.910459 1.640165 0.148737 16 8 0 -2.815080 1.446965 0.927157 17 8 0 -1.706776 2.648826 -0.485239 18 1 0 0.711391 1.940124 0.026966 19 8 0 3.163199 1.451396 0.032018 20 1 0 5.558250 -1.348056 -0.017258 21 1 0 5.274679 0.199625 -0.871934 22 1 0 5.264937 0.159347 0.903697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883295 0.3103912 0.2504703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.7800390563 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 468 RedAO= T EigKep= 1.18D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.90D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124366/Gau-13608.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) = -869.047492421 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 467 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 467 NOA= 58 NOB= 58 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.15327334D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.44D-14 1.45D-09 XBig12= 1.05D+02 4.47D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.44D-14 1.45D-09 XBig12= 2.84D+01 9.17D-01. 66 vectors produced by pass 2 Test12= 3.44D-14 1.45D-09 XBig12= 8.01D-01 1.34D-01. 66 vectors produced by pass 3 Test12= 3.44D-14 1.45D-09 XBig12= 1.14D-02 1.18D-02. 66 vectors produced by pass 4 Test12= 3.44D-14 1.45D-09 XBig12= 1.32D-04 1.29D-03. 66 vectors produced by pass 5 Test12= 3.44D-14 1.45D-09 XBig12= 1.23D-06 9.93D-05. 63 vectors produced by pass 6 Test12= 3.44D-14 1.45D-09 XBig12= 7.72D-09 8.39D-06. 37 vectors produced by pass 7 Test12= 3.44D-14 1.45D-09 XBig12= 4.58D-11 7.19D-07. 21 vectors produced by pass 8 Test12= 3.44D-14 1.45D-09 XBig12= 1.18D-12 1.24D-07. 18 vectors produced by pass 9 Test12= 3.44D-14 1.45D-09 XBig12= 1.75D-13 3.47D-08. 17 vectors produced by pass 10 Test12= 3.44D-14 1.45D-09 XBig12= 3.09D-14 1.33D-08. 12 vectors produced by pass 11 Test12= 3.44D-14 1.45D-09 XBig12= 2.50D-15 5.61D-09. 12 vectors produced by pass 12 Test12= 3.44D-14 1.45D-09 XBig12= 2.27D-15 3.93D-09. 12 vectors produced by pass 13 Test12= 3.44D-14 1.45D-09 XBig12= 1.31D-14 1.33D-08. 12 vectors produced by pass 14 Test12= 3.44D-14 1.45D-09 XBig12= 3.06D-14 1.63D-08. 12 vectors produced by pass 15 Test12= 3.44D-14 1.45D-09 XBig12= 1.42D-14 9.54D-09. 9 vectors produced by pass 16 Test12= 3.44D-14 1.45D-09 XBig12= 3.90D-15 4.81D-09. 9 vectors produced by pass 17 Test12= 3.44D-14 1.45D-09 XBig12= 2.50D-15 4.55D-09. 9 vectors produced by pass 18 Test12= 3.44D-14 1.45D-09 XBig12= 9.64D-15 6.82D-09. 9 vectors produced by pass 19 Test12= 3.44D-14 1.45D-09 XBig12= 4.20D-15 5.28D-09. 9 vectors produced by pass 20 Test12= 3.44D-14 1.45D-09 XBig12= 3.53D-15 4.58D-09. 9 vectors produced by pass 21 Test12= 3.44D-14 1.45D-09 XBig12= 7.83D-15 6.77D-09. 9 vectors produced by pass 22 Test12= 3.44D-14 1.45D-09 XBig12= 9.68D-15 6.99D-09. 9 vectors produced by pass 23 Test12= 3.44D-14 1.45D-09 XBig12= 8.71D-15 6.75D-09. 9 vectors produced by pass 24 Test12= 3.44D-14 1.45D-09 XBig12= 6.96D-15 7.48D-09. 4 vectors produced by pass 25 Test12= 3.44D-14 1.45D-09 XBig12= 1.35D-15 2.92D-09. 4 vectors produced by pass 26 Test12= 3.44D-14 1.45D-09 XBig12= 5.08D-15 5.00D-09. 4 vectors produced by pass 27 Test12= 3.44D-14 1.45D-09 XBig12= 4.56D-15 5.44D-09. 4 vectors produced by pass 28 Test12= 3.44D-14 1.45D-09 XBig12= 1.51D-15 2.73D-09. 4 vectors produced by pass 29 Test12= 3.44D-14 1.45D-09 XBig12= 5.05D-15 4.91D-09. 4 vectors produced by pass 30 Test12= 3.44D-14 1.45D-09 XBig12= 3.00D-15 3.48D-09. 4 vectors produced by pass 31 Test12= 3.44D-14 1.45D-09 XBig12= 2.26D-15 2.96D-09. 4 vectors produced by pass 32 Test12= 3.44D-14 1.45D-09 XBig12= 5.61D-15 5.60D-09. 4 vectors produced by pass 33 Test12= 3.44D-14 1.45D-09 XBig12= 5.22D-15 5.27D-09. 4 vectors produced by pass 34 Test12= 3.44D-14 1.45D-09 XBig12= 4.08D-15 4.22D-09. 4 vectors produced by pass 35 Test12= 3.44D-14 1.45D-09 XBig12= 2.63D-15 3.72D-09. 4 vectors produced by pass 36 Test12= 3.44D-14 1.45D-09 XBig12= 2.73D-15 3.78D-09. 4 vectors produced by pass 37 Test12= 3.44D-14 1.45D-09 XBig12= 3.00D-15 3.64D-09. 4 vectors produced by pass 38 Test12= 3.44D-14 1.45D-09 XBig12= 1.59D-15 3.08D-09. 4 vectors produced by pass 39 Test12= 3.44D-14 1.45D-09 XBig12= 5.09D-15 5.16D-09. 4 vectors produced by pass 40 Test12= 3.44D-14 1.45D-09 XBig12= 3.47D-15 3.73D-09. 4 vectors produced by pass 41 Test12= 3.44D-14 1.45D-09 XBig12= 3.28D-15 4.24D-09. 4 vectors produced by pass 42 Test12= 3.44D-14 1.45D-09 XBig12= 2.78D-15 3.98D-09. 4 vectors produced by pass 43 Test12= 3.44D-14 1.45D-09 XBig12= 4.35D-15 4.12D-09. 2 vectors produced by pass 44 Test12= 3.44D-14 1.45D-09 XBig12= 1.10D-15 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 771 with 69 vectors. Isotropic polarizability for W= 0.000000 131.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70575 -19.69003 -19.68968 -19.68736 -19.68718 Alpha occ. eigenvalues -- -19.64802 -15.03061 -15.02835 -10.71058 -10.65794 Alpha occ. eigenvalues -- -10.65478 -10.61691 -10.61424 -10.61071 -10.61067 Alpha occ. eigenvalues -- -10.60793 -1.40610 -1.39946 -1.27629 -1.21995 Alpha occ. eigenvalues -- -1.21531 -1.18104 -1.05576 -0.96340 -0.94727 Alpha occ. eigenvalues -- -0.87611 -0.85348 -0.81078 -0.75281 -0.73758 Alpha occ. eigenvalues -- -0.69536 -0.68748 -0.66835 -0.66017 -0.64743 Alpha occ. eigenvalues -- -0.63902 -0.63174 -0.62654 -0.60433 -0.60064 Alpha occ. eigenvalues -- -0.57285 -0.56643 -0.55090 -0.52192 -0.51168 Alpha occ. eigenvalues -- -0.49345 -0.49096 -0.46399 -0.42152 -0.41986 Alpha occ. eigenvalues -- -0.41924 -0.41282 -0.41161 -0.41080 -0.39665 Alpha occ. eigenvalues -- -0.39440 -0.37112 -0.36847 Alpha virt. eigenvalues -- -0.09055 -0.06111 -0.02863 -0.01425 -0.00744 Alpha virt. eigenvalues -- 0.00946 0.01832 0.02444 0.02769 0.03700 Alpha virt. eigenvalues -- 0.04507 0.05165 0.05682 0.06036 0.06852 Alpha virt. eigenvalues -- 0.07421 0.07939 0.08864 0.09250 0.10533 Alpha virt. eigenvalues -- 0.11233 0.11675 0.12182 0.12551 0.12908 Alpha virt. eigenvalues -- 0.13280 0.14279 0.14610 0.14769 0.15604 Alpha virt. eigenvalues -- 0.16065 0.16556 0.17367 0.17799 0.18120 Alpha virt. eigenvalues -- 0.18456 0.18902 0.19397 0.20133 0.20411 Alpha virt. eigenvalues -- 0.20870 0.21154 0.21426 0.21961 0.22239 Alpha virt. eigenvalues -- 0.22860 0.23743 0.23781 0.24737 0.24900 Alpha virt. eigenvalues -- 0.25647 0.26179 0.26417 0.27303 0.27867 Alpha virt. eigenvalues -- 0.28152 0.28590 0.29605 0.29981 0.30290 Alpha virt. eigenvalues -- 0.30757 0.31022 0.32055 0.32394 0.32721 Alpha virt. eigenvalues -- 0.33524 0.34193 0.34797 0.34964 0.35701 Alpha virt. eigenvalues -- 0.36171 0.36430 0.36731 0.37710 0.38542 Alpha virt. eigenvalues -- 0.38638 0.40100 0.40679 0.41408 0.42635 Alpha virt. eigenvalues -- 0.43999 0.44144 0.44449 0.44903 0.45904 Alpha virt. eigenvalues -- 0.47036 0.48317 0.49774 0.50651 0.51136 Alpha virt. eigenvalues -- 0.52649 0.53052 0.53533 0.54867 0.55092 Alpha virt. eigenvalues -- 0.56622 0.57483 0.57622 0.58501 0.60041 Alpha virt. eigenvalues -- 0.60517 0.61260 0.61887 0.63186 0.64686 Alpha virt. eigenvalues -- 0.64807 0.65075 0.66558 0.66914 0.67596 Alpha virt. eigenvalues -- 0.68243 0.69174 0.69977 0.71009 0.71420 Alpha virt. eigenvalues -- 0.73161 0.74076 0.74924 0.74967 0.76706 Alpha virt. eigenvalues -- 0.77606 0.79111 0.80479 0.81478 0.81937 Alpha virt. eigenvalues -- 0.83261 0.84158 0.84973 0.86026 0.86657 Alpha virt. eigenvalues -- 0.87925 0.89905 0.90636 0.90982 0.92156 Alpha virt. eigenvalues -- 0.92663 0.93175 0.94873 0.96201 0.98225 Alpha virt. eigenvalues -- 0.98762 1.00969 1.02306 1.02868 1.03677 Alpha virt. eigenvalues -- 1.04903 1.06613 1.07489 1.08518 1.10275 Alpha virt. eigenvalues -- 1.10900 1.11419 1.12780 1.13247 1.14012 Alpha virt. eigenvalues -- 1.14525 1.15095 1.15836 1.17039 1.17529 Alpha virt. eigenvalues -- 1.18734 1.19413 1.19777 1.21446 1.21956 Alpha virt. eigenvalues -- 1.22822 1.22937 1.23740 1.24474 1.25582 Alpha virt. eigenvalues -- 1.26150 1.27099 1.27923 1.29645 1.30683 Alpha virt. eigenvalues -- 1.32345 1.32649 1.34445 1.36117 1.36848 Alpha virt. eigenvalues -- 1.37681 1.39667 1.40990 1.42460 1.44538 Alpha virt. eigenvalues -- 1.45738 1.47011 1.47202 1.49922 1.51317 Alpha virt. eigenvalues -- 1.53191 1.55907 1.56915 1.57855 1.60778 Alpha virt. eigenvalues -- 1.61297 1.61713 1.63122 1.63580 1.65231 Alpha virt. eigenvalues -- 1.67004 1.67590 1.69057 1.69226 1.72662 Alpha virt. eigenvalues -- 1.74195 1.75279 1.76059 1.77740 1.78104 Alpha virt. eigenvalues -- 1.80541 1.80936 1.82900 1.83224 1.84072 Alpha virt. eigenvalues -- 1.86572 1.88718 1.89761 1.90429 1.91676 Alpha virt. eigenvalues -- 1.92785 1.95608 1.96817 1.99332 2.00522 Alpha virt. eigenvalues -- 2.03065 2.03844 2.04411 2.09456 2.11353 Alpha virt. eigenvalues -- 2.14296 2.16937 2.18207 2.19632 2.20509 Alpha virt. eigenvalues -- 2.25880 2.27636 2.30694 2.33627 2.34580 Alpha virt. eigenvalues -- 2.36599 2.38576 2.39894 2.44960 2.48960 Alpha virt. eigenvalues -- 2.51838 2.53935 2.54999 2.56476 2.58329 Alpha virt. eigenvalues -- 2.61686 2.62310 2.64117 2.65554 2.66876 Alpha virt. eigenvalues -- 2.68836 2.70998 2.72162 2.73832 2.75225 Alpha virt. eigenvalues -- 2.76060 2.77535 2.81122 2.81640 2.90489 Alpha virt. eigenvalues -- 2.91908 2.96012 2.97976 3.00448 3.01750 Alpha virt. eigenvalues -- 3.04190 3.10354 3.12775 3.13032 3.13811 Alpha virt. eigenvalues -- 3.15766 3.17812 3.19675 3.21231 3.24140 Alpha virt. eigenvalues -- 3.25353 3.27464 3.28214 3.32404 3.33623 Alpha virt. eigenvalues -- 3.37118 3.38146 3.40722 3.41244 3.42435 Alpha virt. eigenvalues -- 3.43573 3.45202 3.47499 3.49104 3.50679 Alpha virt. eigenvalues -- 3.51561 3.54297 3.55156 3.56557 3.58734 Alpha virt. eigenvalues -- 3.60678 3.61158 3.63092 3.63900 3.67405 Alpha virt. eigenvalues -- 3.69074 3.69988 3.75060 3.80707 3.82615 Alpha virt. eigenvalues -- 3.86603 3.87629 3.88673 3.89728 3.91872 Alpha virt. eigenvalues -- 3.95812 3.97562 4.00892 4.03509 4.07358 Alpha virt. eigenvalues -- 4.12136 4.15056 4.15808 4.18358 4.25410 Alpha virt. eigenvalues -- 4.30574 4.34084 4.47456 4.51102 4.58321 Alpha virt. eigenvalues -- 4.64148 4.72563 4.76188 4.79039 4.83069 Alpha virt. eigenvalues -- 4.83132 4.88596 4.90450 5.01578 5.03226 Alpha virt. eigenvalues -- 5.03608 5.07246 5.08579 5.10871 5.13303 Alpha virt. eigenvalues -- 5.13728 5.15530 5.15972 5.17952 5.24129 Alpha virt. eigenvalues -- 5.30314 5.40659 5.42281 5.43840 5.45733 Alpha virt. eigenvalues -- 5.47597 5.55026 5.91857 6.03042 6.05794 Alpha virt. eigenvalues -- 6.20135 6.40625 6.41379 6.74525 6.74866 Alpha virt. eigenvalues -- 6.75283 6.78392 6.78615 6.79122 6.79353 Alpha virt. eigenvalues -- 6.82798 6.82964 6.88530 6.90113 6.92502 Alpha virt. eigenvalues -- 6.94492 6.96047 6.97407 6.98017 7.02804 Alpha virt. eigenvalues -- 7.04802 7.05048 7.08045 7.11428 7.13707 Alpha virt. eigenvalues -- 7.19429 7.23132 7.23579 7.24558 7.25527 Alpha virt. eigenvalues -- 7.26081 7.40897 7.47090 23.72278 24.02405 Alpha virt. eigenvalues -- 24.06637 24.08352 24.14516 24.20168 24.23676 Alpha virt. eigenvalues -- 24.28451 35.60945 35.69438 50.03410 50.03766 Alpha virt. eigenvalues -- 50.07960 50.10424 50.14175 50.15827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066348 0.163735 0.105680 -0.234008 -0.096839 -0.002458 2 O 0.163735 8.338183 0.032857 -0.031847 -0.105563 -0.035180 3 C 0.105680 0.032857 8.548462 -2.120441 -0.879601 -0.254163 4 C -0.234008 -0.031847 -2.120441 12.607134 1.413274 -4.376068 5 C -0.096839 -0.105563 -0.879601 1.413274 17.670584 2.788085 6 C -0.002458 -0.035180 -0.254163 -4.376068 2.788085 24.584719 7 C 0.001148 0.011390 -0.463285 -2.721345 -10.768318 -6.694202 8 C -0.015595 0.044295 0.485164 1.608045 -2.459577 -8.596984 9 C 0.024653 0.097876 -0.479802 -0.464456 -1.868510 -1.201598 10 H 0.001164 0.005141 0.028155 -0.024711 -0.002386 -0.007794 11 H 0.000103 0.000265 0.004837 0.001512 -0.009677 0.008351 12 N -0.000047 -0.000037 -0.005322 -0.091434 0.115626 0.124394 13 O 0.000027 0.000016 0.009368 0.049751 -0.002509 0.144965 14 O 0.000011 0.000005 0.003109 0.029442 -0.045663 -0.255239 15 N -0.000312 0.000052 -0.044262 -0.127200 0.039257 -0.269825 16 O -0.000042 0.000005 -0.001646 0.067912 0.237768 0.156223 17 O 0.000306 0.000036 0.063049 0.104878 -0.235216 -0.046964 18 H 0.000598 0.001143 -0.010517 0.056423 0.370746 -0.100937 19 O -0.025641 -0.093365 0.416997 -0.281241 0.129604 0.109298 20 H 0.394883 -0.058154 0.003806 0.037762 0.009294 0.000507 21 H 0.429523 -0.037926 -0.000103 0.001075 -0.010111 -0.000917 22 H 0.427390 -0.037247 -0.000060 0.002467 -0.010133 -0.001280 7 8 9 10 11 12 1 C 0.001148 -0.015595 0.024653 0.001164 0.000103 -0.000047 2 O 0.011390 0.044295 0.097876 0.005141 0.000265 -0.000037 3 C -0.463285 0.485164 -0.479802 0.028155 0.004837 -0.005322 4 C -2.721345 1.608045 -0.464456 -0.024711 0.001512 -0.091434 5 C -10.768318 -2.459577 -1.868510 -0.002386 -0.009677 0.115626 6 C -6.694202 -8.596984 -1.201598 -0.007794 0.008351 0.124394 7 C 29.487828 -3.058839 0.327380 0.003679 -0.000996 -0.241146 8 C -3.058839 27.979405 -10.265008 0.028885 0.281861 -0.084850 9 C 0.327380 -10.265008 20.001722 0.320932 0.065507 0.012283 10 H 0.003679 0.028885 0.320932 0.478004 -0.003410 -0.000478 11 H -0.000996 0.281861 0.065507 -0.003410 0.474043 -0.001168 12 N -0.241146 -0.084850 0.012283 -0.000478 -0.001168 6.574569 13 O 0.135214 -0.379421 0.077384 0.000051 0.008522 0.219771 14 O 0.034742 0.274861 0.002430 0.000066 -0.000678 0.283692 15 N 0.070785 0.186200 -0.021680 0.000193 -0.000037 -0.017379 16 O -0.374873 -0.063976 0.019215 -0.000026 0.000014 0.006979 17 O 0.198748 -0.040047 -0.011133 -0.000006 0.000092 0.022457 18 H 0.020930 -0.014619 0.026971 -0.000166 0.000048 -0.000208 19 O 0.016129 0.055613 -0.142042 0.000513 -0.000032 0.000017 20 H -0.000165 0.000225 -0.017275 0.000091 -0.000001 0.000000 21 H 0.000204 -0.001634 0.007471 -0.000049 0.000000 0.000000 22 H 0.000102 -0.001328 0.007726 -0.000033 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000027 0.000011 -0.000312 -0.000042 0.000306 0.000598 2 O 0.000016 0.000005 0.000052 0.000005 0.000036 0.001143 3 C 0.009368 0.003109 -0.044262 -0.001646 0.063049 -0.010517 4 C 0.049751 0.029442 -0.127200 0.067912 0.104878 0.056423 5 C -0.002509 -0.045663 0.039257 0.237768 -0.235216 0.370746 6 C 0.144965 -0.255239 -0.269825 0.156223 -0.046964 -0.100937 7 C 0.135214 0.034742 0.070785 -0.374873 0.198748 0.020930 8 C -0.379421 0.274861 0.186200 -0.063976 -0.040047 -0.014619 9 C 0.077384 0.002430 -0.021680 0.019215 -0.011133 0.026971 10 H 0.000051 0.000066 0.000193 -0.000026 -0.000006 -0.000166 11 H 0.008522 -0.000678 -0.000037 0.000014 0.000092 0.000048 12 N 0.219771 0.283692 -0.017379 0.006979 0.022457 -0.000208 13 O 7.881025 -0.040208 0.024217 -0.018683 0.001151 0.000055 14 O -0.040208 7.854198 0.001271 0.004219 -0.019490 -0.000009 15 N 0.024217 0.001271 6.592537 0.274606 0.224148 -0.001144 16 O -0.018683 0.004219 0.274606 7.862814 -0.037888 -0.000558 17 O 0.001151 -0.019490 0.224148 -0.037888 7.861540 0.009643 18 H 0.000055 -0.000009 -0.001144 -0.000558 0.009643 0.426807 19 O 0.000000 -0.000006 0.000157 -0.000031 -0.000296 0.007858 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000011 22 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000008 19 20 21 22 1 C -0.025641 0.394883 0.429523 0.427390 2 O -0.093365 -0.058154 -0.037926 -0.037247 3 C 0.416997 0.003806 -0.000103 -0.000060 4 C -0.281241 0.037762 0.001075 0.002467 5 C 0.129604 0.009294 -0.010111 -0.010133 6 C 0.109298 0.000507 -0.000917 -0.001280 7 C 0.016129 -0.000165 0.000204 0.000102 8 C 0.055613 0.000225 -0.001634 -0.001328 9 C -0.142042 -0.017275 0.007471 0.007726 10 H 0.000513 0.000091 -0.000049 -0.000033 11 H -0.000032 -0.000001 0.000000 0.000000 12 N 0.000017 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O -0.000006 0.000000 0.000000 0.000000 15 N 0.000157 0.000001 -0.000001 -0.000002 16 O -0.000031 0.000000 0.000000 0.000000 17 O -0.000296 0.000000 0.000000 0.000000 18 H 0.007858 -0.000003 0.000011 0.000008 19 O 8.267034 0.004167 -0.008310 -0.008294 20 H 0.004167 0.505341 -0.022944 -0.022984 21 H -0.008310 -0.022944 0.497525 -0.030373 22 H -0.008294 -0.022984 -0.030373 0.497664 Mulliken charges: 1 1 C -0.240629 2 O -0.295678 3 C 0.557716 4 C 0.493075 5 C -0.280138 6 C -0.072934 7 C 0.014889 8 C 0.037327 9 C -0.520043 10 H 0.172184 11 H 0.170842 12 N 0.082282 13 O -0.110695 14 O -0.126751 15 N 0.068418 16 O -0.132032 17 O -0.095009 18 H 0.206919 19 O -0.448129 20 H 0.165449 21 H 0.176561 22 H 0.176377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277757 2 O -0.295678 3 C 0.557716 4 C 0.493075 5 C -0.073218 6 C -0.072934 7 C 0.014889 8 C 0.208168 9 C -0.347859 12 N 0.082282 13 O -0.110695 14 O -0.126751 15 N 0.068418 16 O -0.132032 17 O -0.095009 19 O -0.448129 APT charges: 1 1 C 0.483994 2 O -0.944071 3 C 1.344961 4 C -0.138303 5 C -0.075782 6 C 0.019978 7 C 0.065859 8 C -0.107674 9 C -0.005691 10 H 0.105270 11 H 0.099453 12 N 1.227061 13 O -0.675623 14 O -0.664826 15 N 1.191113 16 O -0.654853 17 O -0.653654 18 H 0.136868 19 O -0.768564 20 H 0.017336 21 H -0.001482 22 H -0.001372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498476 2 O -0.944071 3 C 1.344961 4 C -0.138303 5 C 0.061086 6 C 0.019978 7 C 0.065859 8 C -0.008221 9 C 0.099579 12 N 1.227061 13 O -0.675623 14 O -0.664826 15 N 1.191113 16 O -0.654853 17 O -0.653654 19 O -0.768564 Electronic spatial extent (au): = 4077.4885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9154 Y= -3.6379 Z= -0.0755 Tot= 7.8143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0406 YY= -95.2342 ZZ= -91.8757 XY= -5.6000 XZ= 0.6724 YZ= 2.2664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3237 YY= -1.5174 ZZ= 1.8411 XY= -5.6000 XZ= 0.6724 YZ= 2.2664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.4409 YYY= -23.8525 ZZZ= 0.2271 XYY= 11.5322 XXY= -19.3974 XXZ= -1.9584 XZZ= 3.6640 YZZ= 4.0845 YYZ= -1.0530 XYZ= -2.8708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3449.2028 YYYY= -1078.6692 ZZZZ= -166.8284 XXXY= -144.5704 XXXZ= -2.9804 YYYX= -9.4607 YYYZ= 19.7408 ZZZX= 0.2406 ZZZY= -0.9832 XXYY= -910.9420 XXZZ= -665.7491 YYZZ= -211.1146 XXYZ= -1.9334 YYXZ= 9.5666 ZZXY= 6.9951 N-N= 1.090780039056D+03 E-N=-4.216594682729D+03 KE= 8.662901047036D+02 Exact polarizability: 176.132 0.611 135.696 -2.425 -8.086 81.203 Approx polarizability: 191.778 4.349 193.645 -6.162 -21.127 121.179 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0002 0.0011 6.7071 10.0400 15.9915 Low frequencies --- 43.2624 47.2405 66.1437 Diagonal vibrational polarizability: 26.0738403 13.8048334 33.8926221 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 -- 43.2453 47.2141 66.1210 Red. masses -- 12.8690 8.1476 5.8461 Frc consts -- 0.0142 0.0107 0.0151 IR Inten -- 0.0792 0.6387 1.6073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.20 0.00 -0.01 0.26 0.00 0.01 -0.25 2 8 0.00 0.00 -0.16 0.00 -0.01 0.27 0.00 0.00 0.05 3 6 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.01 4 6 0.00 0.01 0.04 0.00 0.00 -0.08 0.00 0.00 0.17 5 6 0.01 0.01 0.05 0.00 0.01 -0.05 0.00 0.00 0.12 6 6 0.00 0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.09 7 6 0.00 0.01 0.03 0.00 0.01 -0.03 0.00 0.00 0.10 8 6 0.00 0.01 0.05 0.00 0.01 -0.07 0.00 0.00 0.22 9 6 0.00 0.01 0.04 0.00 0.01 -0.08 0.00 0.00 0.26 10 1 -0.01 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.32 11 1 0.00 0.01 0.06 0.00 0.01 -0.09 0.00 0.00 0.23 12 7 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.09 13 8 -0.09 0.24 0.31 -0.01 0.05 0.04 -0.06 -0.08 -0.25 14 8 0.13 -0.28 -0.32 0.01 -0.05 -0.07 0.10 0.08 -0.10 15 7 -0.01 0.01 0.00 0.00 0.00 0.09 -0.01 0.00 0.03 16 8 -0.25 -0.15 -0.32 -0.05 -0.11 0.01 -0.04 0.01 -0.01 17 8 0.20 0.15 0.30 0.05 0.09 0.25 0.02 -0.01 0.02 18 1 0.00 0.01 0.06 0.00 0.01 -0.05 -0.01 0.00 0.07 19 8 0.01 -0.01 0.15 0.01 0.01 -0.47 0.00 0.01 -0.19 20 1 0.00 -0.01 -0.33 0.00 -0.02 0.56 0.00 0.00 -0.16 21 1 -0.05 0.08 -0.16 0.06 -0.26 0.11 -0.15 -0.16 -0.40 22 1 0.06 -0.10 -0.16 -0.06 0.24 0.12 0.15 0.18 -0.39 4 5 6 A A A Frequencies -- 103.7160 116.3152 131.8122 Red. masses -- 15.1553 5.8061 3.4734 Frc consts -- 0.0961 0.0463 0.0356 IR Inten -- 0.1140 0.2289 1.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.05 0.33 0.01 0.01 0.00 -0.16 2 8 0.03 -0.01 0.03 0.10 0.08 0.00 0.00 0.00 0.18 3 6 0.04 0.00 0.01 -0.04 -0.05 -0.01 0.00 0.00 0.10 4 6 0.03 0.01 0.03 -0.01 -0.16 -0.01 0.00 0.00 0.09 5 6 0.03 0.02 0.06 0.02 -0.14 0.00 0.00 -0.01 0.18 6 6 0.05 -0.01 0.04 0.02 -0.09 0.00 0.00 0.00 0.07 7 6 0.06 0.00 -0.02 -0.03 -0.08 0.00 0.00 0.00 -0.06 8 6 0.04 -0.02 -0.04 -0.06 -0.11 -0.01 0.01 0.00 -0.19 9 6 0.03 0.01 -0.02 -0.04 -0.15 -0.01 0.00 0.00 -0.14 10 1 0.04 0.02 -0.05 -0.06 -0.18 -0.02 0.00 0.00 -0.26 11 1 0.04 -0.02 -0.08 -0.09 -0.10 -0.02 0.01 0.00 -0.32 12 7 0.03 0.15 -0.07 -0.06 0.03 0.00 0.00 0.00 0.01 13 8 -0.21 0.41 0.18 -0.16 0.09 0.02 0.04 0.02 0.07 14 8 0.24 0.05 -0.34 0.00 0.09 -0.02 -0.05 -0.02 0.04 15 7 -0.08 -0.14 0.07 0.10 -0.02 0.01 0.00 0.00 -0.01 16 8 0.15 -0.18 0.33 0.10 0.06 0.02 -0.04 0.06 -0.05 17 8 -0.44 -0.24 -0.19 0.19 -0.04 0.00 0.03 -0.04 -0.08 18 1 0.03 0.02 0.09 0.06 -0.15 0.00 0.01 -0.01 0.27 19 8 0.05 -0.01 -0.02 -0.19 0.00 0.00 0.01 0.00 -0.01 20 1 0.02 -0.04 0.01 0.23 0.43 0.03 0.00 0.00 0.06 21 1 0.01 -0.08 -0.06 -0.06 0.37 0.01 -0.15 -0.29 -0.41 22 1 0.06 0.01 -0.06 -0.07 0.39 0.01 0.17 0.31 -0.39 7 8 9 A A A Frequencies -- 160.4384 188.0548 208.8355 Red. masses -- 3.9257 1.2737 13.9981 Frc consts -- 0.0595 0.0265 0.3597 IR Inten -- 4.6014 0.5075 0.7499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.13 0.00 0.00 0.04 0.15 0.07 0.01 2 8 0.00 0.00 -0.14 0.00 0.00 -0.09 0.16 -0.02 -0.01 3 6 0.00 0.01 -0.09 0.00 0.00 -0.03 0.11 -0.05 0.00 4 6 0.00 0.01 0.03 0.00 0.00 -0.03 0.08 -0.03 0.00 5 6 0.00 0.00 0.22 0.00 0.00 0.00 0.07 -0.01 -0.01 6 6 0.00 -0.01 0.22 0.00 0.00 0.03 0.06 -0.02 -0.01 7 6 0.01 -0.01 0.12 0.00 0.00 0.04 0.04 0.00 -0.01 8 6 0.01 0.00 -0.03 0.00 0.00 0.02 0.02 -0.02 0.01 9 6 0.01 0.00 -0.11 0.00 0.00 -0.02 0.04 -0.02 0.02 10 1 0.01 0.01 -0.29 0.00 0.00 -0.05 0.02 -0.04 0.05 11 1 0.02 0.00 -0.13 0.00 0.00 0.02 0.02 -0.02 0.04 12 7 0.02 0.00 0.03 0.01 0.00 0.01 -0.03 0.18 0.08 13 8 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.07 0.12 -0.04 14 8 0.08 0.01 -0.02 0.03 0.01 -0.01 -0.08 0.43 0.33 15 7 -0.02 0.00 0.03 0.00 0.00 0.01 -0.12 -0.15 -0.09 16 8 -0.12 0.10 -0.06 -0.02 0.01 0.00 -0.29 -0.39 -0.34 17 8 0.04 -0.09 -0.09 0.01 -0.01 -0.01 -0.16 -0.06 0.05 18 1 0.00 0.00 0.27 0.00 0.00 0.00 0.06 -0.01 -0.03 19 8 0.01 0.01 -0.11 0.00 0.00 0.05 0.11 -0.05 0.00 20 1 -0.01 -0.02 -0.17 -0.01 -0.02 0.63 0.21 0.10 0.03 21 1 0.11 0.32 0.40 0.18 -0.46 -0.22 0.13 0.08 0.01 22 1 -0.11 -0.37 0.38 -0.18 0.46 -0.20 0.10 0.10 0.01 10 11 12 A A A Frequencies -- 243.0605 260.1190 279.2726 Red. masses -- 6.8535 6.6434 9.8173 Frc consts -- 0.2386 0.2648 0.4511 IR Inten -- 4.5437 3.3282 0.3191 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 0.08 0.07 0.16 -0.06 -0.26 0.07 0.01 2 8 0.14 -0.08 -0.17 0.11 -0.10 0.16 -0.20 -0.09 -0.03 3 6 0.07 -0.13 -0.02 0.04 -0.15 -0.01 -0.21 -0.11 0.00 4 6 0.03 -0.06 0.19 0.00 -0.06 -0.21 -0.10 -0.11 0.05 5 6 0.06 -0.01 0.18 0.03 0.01 -0.14 0.04 0.01 0.05 6 6 0.02 0.09 -0.01 0.00 0.10 0.09 0.06 0.08 -0.02 7 6 -0.05 0.11 -0.15 -0.02 0.09 0.23 0.16 0.07 -0.04 8 6 -0.09 0.07 -0.03 -0.08 0.06 0.08 0.02 -0.05 -0.02 9 6 -0.07 -0.03 0.16 -0.06 -0.03 -0.19 0.00 -0.12 0.02 10 1 -0.13 -0.10 0.22 -0.10 -0.07 -0.32 0.03 -0.09 0.02 11 1 -0.15 0.09 -0.06 -0.15 0.08 0.12 -0.11 0.00 -0.02 12 7 -0.05 0.01 -0.08 0.02 -0.01 0.08 0.26 0.10 0.01 13 8 0.15 0.00 0.02 0.01 -0.10 -0.06 0.36 0.08 0.03 14 8 -0.22 -0.14 -0.06 0.13 -0.07 -0.06 0.22 0.11 0.05 15 7 -0.02 0.08 0.00 -0.07 0.10 0.04 0.00 0.02 -0.03 16 8 0.02 0.00 0.03 -0.10 0.07 0.00 0.00 -0.07 -0.06 17 8 -0.15 0.09 -0.02 -0.16 0.08 -0.02 -0.07 0.06 0.00 18 1 0.13 -0.02 0.25 0.11 -0.01 -0.19 0.19 -0.04 0.08 19 8 0.06 -0.13 -0.08 0.04 -0.15 0.08 -0.29 -0.09 -0.02 20 1 0.27 0.24 0.25 0.25 0.26 -0.22 -0.13 0.14 0.03 21 1 0.19 0.14 0.09 -0.21 0.26 -0.07 -0.30 0.10 0.02 22 1 -0.18 0.25 0.09 0.13 0.16 -0.08 -0.36 0.10 0.02 13 14 15 A A A Frequencies -- 349.2337 361.3178 392.8203 Red. masses -- 4.7296 8.3558 9.4232 Frc consts -- 0.3399 0.6427 0.8567 IR Inten -- 17.6700 4.6722 0.5355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.21 0.00 0.17 -0.08 0.00 0.02 -0.01 -0.02 2 8 -0.10 -0.13 -0.01 0.12 0.03 -0.02 0.01 0.01 0.06 3 6 -0.01 -0.06 0.01 0.04 -0.01 0.01 0.00 0.01 -0.07 4 6 -0.03 0.11 0.02 0.00 -0.08 0.02 0.00 0.01 -0.22 5 6 -0.08 0.06 -0.04 -0.10 -0.12 -0.13 0.05 0.03 -0.20 6 6 -0.05 -0.05 -0.03 -0.15 -0.06 -0.05 0.04 0.00 0.27 7 6 0.02 -0.07 -0.07 0.07 -0.13 -0.17 -0.02 0.10 -0.05 8 6 0.08 -0.02 -0.05 0.11 -0.12 -0.13 -0.06 0.05 0.01 9 6 0.04 0.09 0.06 0.10 -0.11 0.14 -0.07 0.01 0.14 10 1 0.11 0.16 0.13 0.14 -0.08 0.36 -0.10 -0.03 0.44 11 1 0.16 -0.05 -0.07 0.11 -0.12 -0.18 -0.10 0.07 0.03 12 7 0.01 -0.03 -0.02 0.10 -0.06 -0.05 0.00 0.15 -0.11 13 8 -0.04 0.02 0.02 0.02 0.05 0.06 0.27 0.11 -0.02 14 8 0.03 0.03 0.02 0.12 0.07 0.04 -0.20 -0.02 -0.08 15 7 -0.03 -0.04 0.01 -0.22 0.09 0.05 0.00 -0.13 0.21 16 8 -0.03 0.06 0.03 -0.25 0.33 0.08 -0.18 0.05 0.05 17 8 0.08 -0.06 0.02 -0.10 0.08 0.07 0.17 -0.33 -0.04 18 1 -0.17 0.09 -0.07 -0.10 -0.12 -0.21 0.06 0.03 -0.35 19 8 0.26 -0.14 -0.01 -0.04 0.01 -0.01 -0.03 0.01 0.06 20 1 0.09 0.37 0.00 0.07 -0.14 0.01 0.00 -0.03 -0.06 21 1 -0.35 0.31 0.02 0.24 -0.12 0.00 -0.03 -0.03 -0.04 22 1 -0.36 0.29 0.00 0.21 -0.11 0.01 0.10 -0.02 -0.04 16 17 18 A A A Frequencies -- 434.2738 494.8823 512.4523 Red. masses -- 3.7944 7.3313 7.8033 Frc consts -- 0.4216 1.0579 1.2074 IR Inten -- 0.9688 1.3477 14.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.23 -0.03 0.00 0.03 -0.02 0.00 2 8 0.00 0.00 0.05 0.16 -0.06 -0.02 0.05 -0.15 0.02 3 6 0.01 0.01 -0.07 -0.01 -0.12 0.04 -0.04 -0.17 -0.06 4 6 0.00 0.00 -0.17 -0.14 0.17 0.10 0.05 0.13 -0.12 5 6 -0.04 -0.04 0.20 -0.18 0.18 0.03 0.07 0.18 0.04 6 6 -0.04 -0.04 -0.09 -0.13 -0.02 -0.19 0.10 0.05 0.10 7 6 0.02 -0.05 -0.12 -0.08 0.00 -0.01 0.12 -0.02 -0.09 8 6 0.04 -0.05 0.28 -0.12 0.04 0.03 0.25 0.08 0.00 9 6 0.04 -0.02 -0.13 -0.19 0.22 -0.06 0.22 0.17 0.06 10 1 0.06 0.00 -0.21 -0.12 0.29 -0.19 0.33 0.29 0.23 11 1 0.05 -0.06 0.65 -0.04 0.02 0.06 0.38 0.04 0.06 12 7 0.01 0.01 -0.09 0.06 0.01 0.04 -0.04 -0.09 -0.04 13 8 0.07 0.06 0.01 0.10 -0.01 0.03 -0.20 -0.01 -0.01 14 8 -0.08 0.02 -0.01 0.15 0.05 0.00 -0.11 -0.05 0.05 15 7 -0.05 -0.01 -0.03 -0.06 -0.12 -0.07 0.04 0.04 0.04 16 8 -0.02 0.05 0.02 0.03 -0.03 0.06 -0.01 0.01 -0.02 17 8 0.00 0.01 0.02 0.16 -0.11 0.02 -0.02 0.01 -0.02 18 1 -0.05 -0.04 0.52 -0.35 0.22 0.11 0.04 0.18 0.10 19 8 0.04 0.00 0.03 -0.14 -0.09 -0.03 -0.34 -0.10 0.02 20 1 0.00 0.01 -0.03 0.20 -0.04 0.02 0.14 0.04 -0.02 21 1 -0.05 0.01 -0.02 0.26 -0.04 0.00 -0.05 0.00 -0.02 22 1 0.04 0.01 -0.02 0.21 -0.04 0.02 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 584.1490 631.8539 678.4174 Red. masses -- 4.7827 6.1769 6.9983 Frc consts -- 0.9615 1.4530 1.8977 IR Inten -- 3.2185 6.5396 4.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 2 8 0.00 -0.03 -0.05 0.03 0.00 0.03 0.00 -0.06 0.02 3 6 0.00 -0.02 0.15 -0.03 -0.01 -0.10 0.02 -0.01 -0.09 4 6 0.04 0.00 0.26 -0.10 0.08 -0.07 0.09 -0.06 -0.08 5 6 0.01 -0.01 -0.15 -0.18 -0.01 0.02 -0.18 -0.30 0.07 6 6 0.00 -0.03 -0.07 -0.08 -0.13 0.28 -0.23 0.01 -0.07 7 6 0.05 -0.02 0.18 -0.02 -0.18 0.18 -0.14 0.11 0.14 8 6 0.13 -0.02 0.13 0.03 -0.19 -0.03 0.14 0.37 -0.07 9 6 0.13 -0.01 -0.18 -0.01 0.05 0.07 0.23 -0.01 0.08 10 1 0.17 0.03 -0.66 0.13 0.19 -0.04 0.05 -0.17 0.14 11 1 0.17 -0.03 -0.02 0.19 -0.23 -0.42 0.13 0.38 -0.28 12 7 -0.04 0.10 -0.04 0.00 0.03 -0.11 -0.03 0.05 0.03 13 8 0.06 0.08 -0.05 0.14 0.08 0.02 0.06 0.00 0.01 14 8 -0.17 -0.03 -0.05 -0.10 0.05 -0.04 0.01 0.04 -0.04 15 7 -0.06 -0.04 -0.02 0.06 0.07 -0.10 -0.07 -0.01 -0.08 16 8 -0.04 0.06 0.04 0.15 -0.06 -0.06 0.04 -0.09 0.05 17 8 0.01 -0.02 0.04 -0.07 0.17 -0.01 0.09 -0.01 -0.02 18 1 0.00 -0.01 -0.42 -0.38 0.06 -0.30 -0.22 -0.29 0.17 19 8 -0.05 -0.01 -0.05 0.02 -0.04 0.04 -0.04 0.00 0.03 20 1 0.02 0.02 0.03 0.04 -0.02 -0.02 0.06 0.04 -0.01 21 1 0.01 0.01 0.02 0.05 -0.01 -0.01 -0.09 0.02 -0.01 22 1 -0.09 0.00 0.02 0.11 0.00 -0.01 -0.04 0.02 -0.01 22 23 24 A A A Frequencies -- 711.4295 756.7120 774.1532 Red. masses -- 7.0225 8.2829 3.6692 Frc consts -- 2.0941 2.7944 1.2956 IR Inten -- 4.4850 14.1154 56.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.02 0.00 0.02 0.00 0.00 2 8 0.00 -0.01 -0.04 0.00 -0.19 0.00 0.00 0.01 -0.07 3 6 0.00 0.00 0.16 0.19 0.03 0.00 -0.03 -0.01 0.29 4 6 0.01 -0.01 0.12 0.26 0.08 0.00 -0.04 0.02 -0.11 5 6 -0.10 -0.12 -0.14 0.13 -0.13 0.01 -0.08 -0.03 -0.01 6 6 -0.09 0.01 0.24 0.12 -0.24 -0.06 -0.04 -0.03 0.01 7 6 -0.10 0.01 -0.24 -0.19 -0.13 0.00 0.00 -0.03 -0.02 8 6 -0.02 0.17 0.15 -0.09 0.03 0.00 0.05 -0.05 -0.06 9 6 0.00 0.05 -0.15 -0.12 0.23 0.01 0.05 0.01 -0.06 10 1 -0.10 -0.04 -0.28 -0.27 0.08 0.01 0.12 0.07 0.61 11 1 -0.02 0.17 0.40 0.25 -0.08 -0.03 0.08 -0.08 0.48 12 7 0.06 -0.21 -0.19 -0.11 0.02 0.03 -0.07 0.15 0.16 13 8 -0.01 -0.01 0.11 0.13 -0.07 0.07 0.04 -0.02 -0.05 14 8 0.07 0.10 0.06 0.06 0.10 -0.09 0.00 -0.03 -0.06 15 7 0.14 0.13 0.16 0.11 -0.07 0.02 0.08 0.06 0.08 16 8 0.01 -0.11 -0.05 -0.01 0.16 -0.09 0.00 -0.02 -0.04 17 8 -0.01 0.02 -0.09 -0.17 0.00 0.10 -0.02 0.01 -0.04 18 1 -0.17 -0.10 -0.43 -0.16 -0.05 0.05 -0.14 -0.03 0.33 19 8 0.00 0.00 -0.04 -0.12 0.15 0.00 0.01 -0.02 -0.08 20 1 0.02 0.01 0.02 0.20 0.16 0.00 0.00 -0.01 0.04 21 1 0.03 0.01 0.01 -0.28 0.07 0.01 0.09 0.00 0.02 22 1 -0.04 0.00 0.01 -0.28 0.07 -0.01 -0.02 -0.01 0.02 25 26 27 A A A Frequencies -- 807.2068 813.2421 850.2204 Red. masses -- 6.8140 4.8948 6.8156 Frc consts -- 2.6159 1.9073 2.9028 IR Inten -- 1.0047 9.9097 35.5785 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 8 0.00 0.05 0.06 0.00 -0.01 0.05 -0.03 0.30 0.00 3 6 -0.06 -0.01 -0.25 -0.01 0.01 -0.24 -0.20 -0.12 0.01 4 6 -0.06 0.01 0.12 -0.01 0.01 0.18 -0.04 -0.03 -0.01 5 6 -0.08 -0.03 -0.01 -0.03 -0.03 -0.01 0.07 -0.01 0.00 6 6 -0.03 0.00 -0.28 -0.02 -0.03 0.16 0.10 -0.08 0.02 7 6 -0.02 -0.05 0.03 0.01 0.02 -0.27 -0.08 0.01 0.00 8 6 0.04 -0.06 0.03 0.03 -0.01 0.01 0.06 0.18 0.01 9 6 0.04 0.01 0.07 0.03 -0.01 -0.06 0.05 0.04 0.00 10 1 0.14 0.11 -0.48 0.05 0.01 -0.08 0.03 0.03 0.01 11 1 0.12 -0.08 -0.38 0.02 -0.01 0.54 0.15 0.15 0.00 12 7 -0.04 0.06 0.06 -0.08 0.17 0.24 -0.10 -0.04 -0.02 13 8 0.03 -0.01 -0.01 0.01 -0.06 -0.06 0.04 -0.07 0.08 14 8 0.00 0.00 -0.04 0.05 -0.04 -0.06 0.02 0.09 -0.06 15 7 0.25 0.17 0.36 -0.04 -0.02 -0.07 0.07 -0.16 -0.07 16 8 -0.09 -0.04 -0.09 0.03 -0.01 0.01 0.05 0.15 -0.09 17 8 -0.06 -0.06 -0.10 0.01 0.03 0.02 -0.12 -0.05 0.14 18 1 -0.12 -0.02 0.25 -0.10 0.00 -0.59 0.12 -0.02 -0.04 19 8 0.02 -0.06 0.07 0.00 -0.01 0.07 0.05 -0.26 -0.01 20 1 -0.07 -0.05 -0.03 0.01 0.00 -0.03 -0.50 -0.25 -0.01 21 1 0.04 -0.03 -0.02 -0.04 -0.01 -0.01 0.30 -0.12 -0.02 22 1 0.13 -0.01 -0.01 0.05 0.01 -0.01 0.29 -0.12 0.02 28 29 30 A A A Frequencies -- 888.3318 892.1799 935.4840 Red. masses -- 7.2813 2.0306 6.4053 Frc consts -- 3.3854 0.9523 3.3027 IR Inten -- 51.5368 11.9771 1.2272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.13 0.01 0.00 2 8 0.01 0.00 -0.01 0.00 0.00 0.02 0.03 0.20 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.10 0.03 -0.11 0.00 4 6 0.01 -0.01 -0.06 0.00 0.00 0.10 0.20 0.02 0.00 5 6 0.10 0.14 -0.01 0.02 0.03 0.01 0.12 -0.18 0.01 6 6 0.02 0.08 0.02 0.00 0.02 -0.04 0.04 -0.08 -0.02 7 6 -0.06 -0.04 -0.06 -0.01 -0.01 0.13 -0.02 -0.09 0.01 8 6 0.03 -0.11 0.07 0.00 -0.02 -0.11 -0.02 -0.05 0.00 9 6 0.08 -0.08 0.07 0.01 -0.02 -0.11 -0.14 0.26 -0.02 10 1 0.17 0.00 -0.41 0.03 -0.01 0.67 -0.22 0.19 0.12 11 1 0.14 -0.14 -0.44 -0.02 -0.03 0.68 0.39 -0.17 0.03 12 7 -0.30 -0.04 0.03 -0.03 -0.06 -0.08 0.08 0.04 0.02 13 8 0.11 -0.21 0.18 0.03 -0.01 0.05 -0.01 0.06 -0.06 14 8 0.04 0.22 -0.19 -0.02 0.06 -0.02 0.00 -0.07 0.05 15 7 -0.15 0.11 -0.03 -0.01 0.02 0.02 -0.15 0.15 0.01 16 8 -0.06 -0.13 0.12 -0.02 -0.02 0.01 -0.09 -0.12 0.13 17 8 0.13 0.06 -0.11 0.02 0.00 -0.02 0.11 0.09 -0.12 18 1 0.31 0.09 0.10 0.05 0.03 -0.08 0.12 -0.18 -0.10 19 8 0.00 0.01 -0.02 0.00 0.00 0.03 -0.03 -0.14 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.43 -0.15 -0.01 21 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 -0.08 -0.01 22 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.06 -0.08 0.01 31 32 33 A A A Frequencies -- 975.4705 1004.8600 1043.7122 Red. masses -- 1.5427 1.3857 4.5148 Frc consts -- 0.8649 0.8244 2.8976 IR Inten -- 8.8019 1.5317 20.4534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.06 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.24 -0.11 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.01 -0.19 0.08 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.01 -0.08 -0.01 0.00 5 6 0.00 0.01 0.17 0.00 0.01 0.04 0.10 -0.14 0.01 6 6 0.00 0.00 -0.07 0.00 0.00 -0.02 0.06 -0.03 -0.01 7 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 0.01 8 6 0.00 0.00 -0.03 0.00 0.00 0.12 0.05 0.03 -0.01 9 6 0.00 -0.01 0.04 0.00 -0.01 -0.12 -0.08 0.11 0.00 10 1 0.00 -0.01 -0.17 0.00 -0.03 0.67 -0.04 0.17 -0.01 11 1 -0.03 0.01 0.15 0.04 0.01 -0.67 0.36 -0.06 0.03 12 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.02 0.01 0.03 0.00 0.00 0.01 -0.03 0.02 -0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 18 1 -0.07 0.05 -0.94 -0.01 0.02 -0.25 0.53 -0.27 -0.06 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.03 0.00 20 1 0.00 0.00 0.01 0.01 0.00 0.00 0.32 0.05 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.19 0.07 -0.01 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.19 0.07 0.02 34 35 36 A A A Frequencies -- 1103.1303 1151.9414 1179.6863 Red. masses -- 3.5387 1.7706 1.6796 Frc consts -- 2.5372 1.3843 1.3772 IR Inten -- 0.2055 11.5391 4.4370 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.00 -0.07 -0.05 0.00 -0.03 -0.04 0.00 2 8 -0.08 -0.01 0.00 0.10 0.00 0.00 0.05 0.01 0.00 3 6 -0.04 0.00 0.00 -0.01 0.02 0.00 -0.04 0.02 0.00 4 6 0.05 0.01 0.00 -0.12 -0.04 0.00 -0.07 -0.02 0.00 5 6 0.05 0.19 -0.01 0.02 0.06 0.00 0.04 0.00 0.00 6 6 0.10 -0.20 -0.01 -0.04 -0.01 0.00 0.05 -0.06 0.00 7 6 -0.17 -0.10 -0.01 -0.08 -0.04 0.00 -0.14 -0.04 -0.01 8 6 -0.01 0.12 0.00 0.09 0.05 0.00 -0.07 0.02 0.00 9 6 0.07 -0.15 0.00 -0.06 -0.03 0.00 0.09 0.02 0.00 10 1 -0.28 -0.51 -0.02 -0.26 -0.22 -0.01 0.60 0.51 0.01 11 1 0.00 0.12 0.04 0.68 -0.13 0.05 -0.36 0.11 -0.01 12 7 0.05 0.02 0.01 0.01 0.01 0.01 0.02 0.00 0.00 13 8 0.01 0.06 -0.04 0.01 0.02 -0.02 0.01 0.03 -0.02 14 8 0.02 -0.04 0.04 0.01 -0.02 0.01 0.02 -0.03 0.03 15 7 -0.03 0.05 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 16 8 -0.05 -0.03 0.05 0.01 0.00 -0.01 -0.02 -0.01 0.02 17 8 0.02 0.06 -0.05 -0.01 0.00 0.00 0.01 0.02 -0.01 18 1 -0.52 0.36 0.10 0.52 -0.08 -0.03 0.34 -0.09 -0.02 19 8 0.00 -0.01 0.00 0.01 0.03 0.00 0.01 0.01 0.00 20 1 -0.01 -0.02 0.00 0.13 0.06 0.00 0.17 0.06 0.00 21 1 0.09 0.00 -0.01 -0.11 0.02 0.03 -0.10 0.04 0.03 22 1 0.08 0.00 0.01 -0.11 0.02 -0.03 -0.10 0.03 -0.03 37 38 39 A A A Frequencies -- 1189.4832 1207.0877 1239.6880 Red. masses -- 1.2845 2.9598 2.0617 Frc consts -- 1.0708 2.5409 1.8668 IR Inten -- 1.1002 95.1191 48.4928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.03 -0.12 0.00 0.08 -0.13 0.00 2 8 0.00 0.00 -0.06 0.09 0.04 0.00 -0.08 0.13 0.00 3 6 0.00 0.00 0.01 -0.10 0.04 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 -0.11 -0.04 0.00 0.11 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.16 -0.12 -0.01 -0.06 0.08 0.01 7 6 0.00 0.00 0.00 0.19 0.02 0.01 -0.06 0.01 0.00 8 6 0.00 0.00 0.00 0.05 0.10 0.00 -0.03 -0.06 0.00 9 6 0.00 0.00 0.00 -0.09 0.03 0.00 0.04 0.00 0.00 10 1 0.00 0.00 -0.01 -0.13 0.00 0.01 -0.03 -0.08 -0.01 11 1 0.00 0.00 0.00 -0.17 0.19 -0.02 0.13 -0.12 0.01 12 7 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 0.01 -0.01 14 8 0.00 0.00 0.00 -0.03 0.03 -0.03 0.01 -0.01 0.01 15 7 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.01 -0.02 17 8 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 -0.02 0.01 18 1 0.00 0.00 0.00 -0.49 0.05 0.04 -0.08 0.05 0.00 19 8 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 -0.06 0.00 20 1 -0.01 0.01 -0.33 0.52 0.19 0.00 0.64 0.19 0.01 21 1 -0.59 -0.22 -0.17 -0.28 0.13 0.09 -0.38 0.23 0.12 22 1 0.60 0.23 -0.16 -0.25 0.14 -0.10 -0.37 0.24 -0.11 40 41 42 A A A Frequencies -- 1283.0691 1337.5184 1348.7482 Red. masses -- 1.4363 5.2139 6.7189 Frc consts -- 1.3931 5.4956 7.2013 IR Inten -- 41.8761 513.1083 29.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.09 0.02 0.00 0.04 0.00 0.00 2 8 -0.03 0.03 0.00 -0.17 0.08 0.00 -0.06 0.05 0.00 3 6 0.06 -0.03 0.00 0.38 -0.15 0.00 0.19 -0.07 0.00 4 6 0.00 0.07 0.00 -0.16 -0.25 0.00 -0.12 0.24 0.00 5 6 -0.03 0.03 0.00 -0.12 0.07 0.00 0.24 -0.07 0.00 6 6 -0.06 -0.08 0.00 0.10 0.00 0.00 -0.17 -0.21 0.00 7 6 0.07 -0.08 0.00 0.07 -0.09 0.00 -0.08 0.29 0.00 8 6 0.03 0.03 0.00 -0.02 0.13 0.00 0.26 -0.05 0.00 9 6 0.01 0.02 0.00 -0.04 0.03 0.00 -0.21 -0.22 0.00 10 1 -0.29 -0.26 0.00 0.33 0.41 0.01 0.42 0.39 0.01 11 1 -0.60 0.23 -0.03 0.34 0.04 0.02 -0.08 0.06 -0.03 12 7 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 13 8 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 14 8 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 15 7 0.01 0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.02 16 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 17 8 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 18 1 0.60 -0.15 -0.03 -0.04 0.04 -0.01 -0.24 0.07 0.04 19 8 -0.01 -0.01 0.00 -0.02 0.04 0.00 -0.04 -0.02 0.00 20 1 0.04 0.00 0.00 -0.24 -0.15 -0.01 -0.12 -0.08 0.00 21 1 -0.07 0.03 0.01 -0.27 0.07 -0.05 -0.16 0.05 -0.02 22 1 -0.06 0.03 -0.01 -0.27 0.08 0.05 -0.16 0.05 0.02 43 44 45 A A A Frequencies -- 1455.5752 1469.9340 1482.4666 Red. masses -- 4.6613 10.9198 4.1476 Frc consts -- 5.8186 13.9014 5.3706 IR Inten -- 83.0970 124.5963 207.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 2 8 0.01 0.01 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 3 6 0.08 -0.03 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 4 6 -0.13 0.22 0.00 -0.08 0.14 0.00 -0.05 0.04 0.00 5 6 -0.14 -0.12 0.00 -0.07 -0.06 0.00 -0.01 -0.04 0.00 6 6 0.21 0.00 -0.01 0.18 -0.08 -0.01 0.10 -0.02 -0.01 7 6 -0.04 0.17 0.00 -0.14 0.08 0.00 0.01 0.02 0.00 8 6 -0.11 -0.09 0.00 -0.10 -0.04 -0.01 0.00 -0.02 0.00 9 6 0.17 -0.01 0.00 0.12 -0.02 0.00 0.03 0.02 0.00 10 1 -0.27 -0.46 -0.01 -0.08 -0.23 -0.01 -0.12 -0.12 0.00 11 1 0.28 -0.24 0.00 0.22 -0.15 0.04 -0.07 0.00 -0.01 12 7 -0.05 -0.02 -0.04 0.48 0.15 0.03 -0.19 -0.07 -0.02 13 8 0.00 0.02 -0.01 -0.15 -0.26 0.16 0.06 0.10 -0.06 14 8 0.04 -0.02 0.04 -0.21 0.13 -0.18 0.09 -0.05 0.08 15 7 0.11 -0.13 -0.04 -0.20 0.22 0.03 -0.18 0.21 0.02 16 8 -0.12 0.00 0.10 0.13 0.00 -0.10 0.13 0.00 -0.10 17 8 0.01 0.10 -0.05 -0.01 -0.16 0.08 0.00 -0.16 0.08 18 1 0.22 -0.25 -0.02 0.18 -0.14 0.02 -0.05 -0.03 0.01 19 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 20 1 -0.20 -0.13 -0.01 -0.14 -0.09 -0.01 -0.47 -0.30 -0.06 21 1 -0.20 0.05 -0.03 -0.14 0.02 -0.03 -0.40 0.09 -0.07 22 1 -0.21 0.05 0.03 -0.15 0.03 0.03 -0.46 0.14 0.06 46 47 48 A A A Frequencies -- 1491.6368 1495.8045 1505.9462 Red. masses -- 1.5937 1.0515 1.0454 Frc consts -- 2.0892 1.3862 1.3968 IR Inten -- 5.5185 11.7833 11.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.01 0.02 0.00 -0.05 0.01 0.05 0.00 2 8 0.06 -0.02 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 3 6 -0.09 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 -0.07 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 12 7 0.05 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.05 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.05 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 19 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.52 -0.33 -0.19 -0.09 -0.07 0.70 0.25 0.16 -0.03 21 1 -0.39 0.03 -0.10 -0.48 0.29 0.03 -0.19 -0.51 -0.42 22 1 -0.58 0.18 0.07 0.28 -0.30 0.09 -0.23 -0.49 0.38 49 50 51 A A A Frequencies -- 1541.7998 1666.4811 1678.1947 Red. masses -- 3.1988 9.4598 8.0178 Frc consts -- 4.4801 15.4786 13.3043 IR Inten -- 8.9068 44.3940 142.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.02 0.00 0.04 0.03 0.00 0.04 -0.01 0.00 4 6 0.18 0.06 0.00 -0.08 0.39 0.00 -0.24 -0.03 0.00 5 6 -0.11 0.08 0.00 0.13 -0.19 0.00 0.35 -0.04 0.00 6 6 -0.05 -0.18 0.00 0.05 0.31 0.01 -0.26 -0.11 0.00 7 6 0.18 0.08 0.01 0.08 -0.43 0.00 0.16 0.04 0.00 8 6 -0.19 0.10 0.00 -0.13 0.22 0.00 -0.30 0.02 0.00 9 6 -0.04 -0.14 0.00 -0.09 -0.27 0.00 0.28 0.16 0.00 10 1 0.41 0.27 0.01 0.33 0.10 0.01 -0.21 -0.32 0.00 11 1 0.57 -0.13 0.01 0.22 0.14 0.01 0.26 -0.18 0.01 12 7 -0.03 -0.02 0.00 0.04 -0.15 0.17 0.01 -0.09 0.07 13 8 0.00 0.00 0.00 0.04 0.09 -0.07 0.01 0.04 -0.03 14 8 0.00 0.00 0.00 -0.08 0.06 -0.09 -0.03 0.03 -0.04 15 7 -0.01 0.01 0.03 0.02 0.02 -0.05 -0.13 -0.14 0.18 16 8 0.01 0.00 -0.01 -0.02 0.00 0.02 0.11 0.02 -0.09 17 8 0.00 0.02 -0.01 0.00 -0.03 0.02 0.02 0.11 -0.07 18 1 0.44 -0.07 -0.01 -0.24 -0.10 0.01 -0.34 0.17 0.01 19 8 0.00 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 20 1 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 -0.08 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 22 1 -0.07 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1704.4125 1715.2720 1839.8945 Red. masses -- 11.8366 13.1982 12.0125 Frc consts -- 20.2595 22.8786 23.9589 IR Inten -- 475.8743 59.4097 265.3048 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 0.03 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.03 0.00 0.00 0.01 0.03 0.00 0.26 0.75 0.02 4 6 -0.13 0.07 0.00 0.05 0.12 0.00 -0.05 -0.10 0.00 5 6 0.23 -0.05 0.00 -0.08 -0.07 0.00 0.00 0.03 0.00 6 6 -0.18 0.00 0.01 0.14 0.18 -0.01 0.00 -0.02 0.00 7 6 0.15 -0.16 0.01 -0.05 -0.18 0.01 0.00 0.02 0.00 8 6 -0.20 0.10 0.00 0.07 0.07 0.00 0.02 -0.01 0.00 9 6 0.10 -0.01 0.00 -0.12 -0.13 0.00 0.00 0.03 0.00 10 1 0.02 -0.10 0.01 0.15 0.13 0.00 -0.05 0.01 0.00 11 1 0.26 -0.03 0.01 -0.03 0.12 0.01 -0.02 0.00 0.00 12 7 -0.09 0.42 -0.35 -0.08 0.33 -0.27 0.00 0.00 0.00 13 8 -0.07 -0.20 0.13 -0.04 -0.15 0.10 0.00 0.00 0.00 14 8 0.13 -0.14 0.16 0.12 -0.12 0.13 0.00 0.00 0.00 15 7 0.19 0.22 -0.23 -0.33 -0.34 0.37 0.01 0.02 -0.01 16 8 -0.11 -0.03 0.10 0.21 0.05 -0.17 0.00 0.00 0.00 17 8 -0.03 -0.15 0.09 0.06 0.22 -0.14 0.00 -0.01 0.00 18 1 -0.26 0.10 0.01 0.04 -0.12 -0.02 0.04 0.03 0.00 19 8 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.16 -0.48 -0.01 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.19 -0.10 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 0.07 -0.02 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 0.07 0.02 55 56 57 A A A Frequencies -- 3088.3809 3172.7519 3190.3428 Red. masses -- 1.0292 1.1073 1.1088 Frc consts -- 5.7837 6.5675 6.6493 IR Inten -- 22.7472 7.3879 4.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.01 0.01 0.09 -0.02 0.09 -0.01 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 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.26 0.46 0.01 0.08 -0.14 0.01 0.40 -0.73 -0.02 21 1 -0.12 -0.31 0.46 0.14 0.38 -0.53 -0.11 -0.25 0.39 22 1 -0.13 -0.32 -0.53 -0.15 -0.38 -0.60 -0.06 -0.12 -0.23 58 59 60 A A A Frequencies -- 3209.2176 3231.7242 3238.8570 Red. masses -- 1.0917 1.0946 1.0927 Frc consts -- 6.6243 6.7355 6.7538 IR Inten -- 2.7791 7.3450 14.9684 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 0.00 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 -0.01 0.00 -0.02 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.02 0.00 -0.03 -0.08 0.00 0.00 0.01 0.00 9 6 0.06 -0.06 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 -0.67 0.70 0.01 -0.16 0.16 0.00 0.01 -0.01 0.00 11 1 -0.07 -0.22 0.00 0.29 0.92 0.02 -0.03 -0.09 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.03 0.09 0.00 0.27 0.95 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.02259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1658.267265814.407697205.41117 X 0.99998 -0.00550 0.00004 Y 0.00550 0.99998 0.00055 Z -0.00004 -0.00055 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05223 0.01490 0.01202 Rotational constants (GHZ): 1.08833 0.31039 0.25047 Zero-point vibrational energy 394526.3 (Joules/Mol) 94.29406 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.22 67.93 95.13 149.22 167.35 (Kelvin) 189.65 230.83 270.57 300.47 349.71 374.25 401.81 502.47 519.86 565.18 624.82 712.02 737.30 840.46 909.10 976.09 1023.59 1088.74 1113.83 1161.39 1170.07 1223.28 1278.11 1283.65 1345.95 1403.48 1445.77 1501.67 1587.16 1657.38 1697.30 1711.40 1736.73 1783.63 1846.05 1924.39 1940.55 2094.25 2114.90 2132.94 2146.13 2152.13 2166.72 2218.30 2397.69 2414.54 2452.27 2467.89 2647.19 4443.49 4564.88 4590.19 4617.34 4649.72 4659.99 Zero-point correction= 0.150267 (Hartree/Particle) Thermal correction to Energy= 0.164004 Thermal correction to Enthalpy= 0.164948 Thermal correction to Gibbs Free Energy= 0.108192 Sum of electronic and zero-point Energies= -868.897225 Sum of electronic and thermal Energies= -868.883488 Sum of electronic and thermal Enthalpies= -868.882544 Sum of electronic and thermal Free Energies= -868.939300 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.914 49.006 119.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.149 Rotational 0.889 2.981 32.607 Vibrational 101.137 43.045 44.698 Vibration 1 0.595 1.980 5.105 Vibration 2 0.595 1.979 4.931 Vibration 3 0.598 1.970 4.266 Vibration 4 0.605 1.946 3.383 Vibration 5 0.608 1.936 3.161 Vibration 6 0.612 1.922 2.919 Vibration 7 0.622 1.891 2.545 Vibration 8 0.633 1.856 2.247 Vibration 9 0.642 1.827 2.054 Vibration 10 0.659 1.774 1.780 Vibration 11 0.668 1.746 1.661 Vibration 12 0.680 1.712 1.538 Vibration 13 0.726 1.577 1.170 Vibration 14 0.735 1.552 1.116 Vibration 15 0.760 1.486 0.989 Vibration 16 0.795 1.396 0.845 Vibration 17 0.850 1.261 0.671 Vibration 18 0.868 1.222 0.628 Vibration 19 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.171879D-49 -49.764776 -114.587632 Total V=0 0.225509D+20 19.353164 44.562308 Vib (Bot) 0.431305D-64 -64.365215 -148.206385 Vib (Bot) 1 0.478316D+01 0.679715 1.565102 Vib (Bot) 2 0.437957D+01 0.641431 1.476950 Vib (Bot) 3 0.312077D+01 0.494262 1.138080 Vib (Bot) 4 0.197730D+01 0.296073 0.681733 Vib (Bot) 5 0.175841D+01 0.245119 0.564408 Vib (Bot) 6 0.154593D+01 0.189189 0.435624 Vib (Bot) 7 0.125991D+01 0.100340 0.231042 Vib (Bot) 8 0.106502D+01 0.027356 0.062989 Vib (Bot) 9 0.951508D+00 -0.021587 -0.049707 Vib (Bot) 10 0.805585D+00 -0.093888 -0.216186 Vib (Bot) 11 0.746660D+00 -0.126877 -0.292146 Vib (Bot) 12 0.688702D+00 -0.161969 -0.372947 Vib (Bot) 13 0.528561D+00 -0.276905 -0.637597 Vib (Bot) 14 0.506838D+00 -0.295131 -0.679564 Vib (Bot) 15 0.456107D+00 -0.340933 -0.785028 Vib (Bot) 16 0.399877D+00 -0.398073 -0.916597 Vib (Bot) 17 0.333611D+00 -0.476760 -1.097780 Vib (Bot) 18 0.317157D+00 -0.498725 -1.148357 Vib (Bot) 19 0.259777D+00 -0.585399 -1.347932 Vib (V=0) 0.565882D+05 4.752726 10.943555 Vib (V=0) 1 0.530923D+01 0.725031 1.669446 Vib (V=0) 2 0.490802D+01 0.690906 1.590870 Vib (V=0) 3 0.366057D+01 0.563549 1.297619 Vib (V=0) 4 0.253954D+01 0.404755 0.931982 Vib (V=0) 5 0.232811D+01 0.367004 0.845057 Vib (V=0) 6 0.212477D+01 0.327313 0.753666 Vib (V=0) 7 0.185550D+01 0.268461 0.618154 Vib (V=0) 8 0.167654D+01 0.224415 0.516735 Vib (V=0) 9 0.157488D+01 0.197248 0.454179 Vib (V=0) 10 0.144814D+01 0.160810 0.370279 Vib (V=0) 11 0.139861D+01 0.145697 0.335479 Vib (V=0) 12 0.135106D+01 0.130676 0.300893 Vib (V=0) 13 0.122758D+01 0.089051 0.205047 Vib (V=0) 14 0.121196D+01 0.083488 0.192238 Vib (V=0) 15 0.117678D+01 0.070696 0.162783 Vib (V=0) 16 0.114024D+01 0.056995 0.131235 Vib (V=0) 17 0.110108D+01 0.041819 0.096291 Vib (V=0) 18 0.109211D+01 0.038265 0.088107 Vib (V=0) 19 0.106346D+01 0.026720 0.061525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133562D+09 8.125683 18.710076 Rotational 0.298370D+07 6.474756 14.908676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019831 0.000002094 -0.000018470 2 8 -0.000033179 -0.000012326 -0.000027001 3 6 0.000073921 0.000066262 0.000066352 4 6 0.000042153 -0.000014828 -0.000030728 5 6 -0.000038934 0.000003637 0.000001705 6 6 0.000079131 -0.000031339 0.000042921 7 6 0.000003626 0.000019389 0.000114339 8 6 -0.000002090 -0.000000002 -0.000032017 9 6 0.000035528 -0.000005669 0.000019722 10 1 -0.000030003 0.000000585 -0.000019081 11 1 -0.000035067 -0.000010299 0.000003194 12 7 0.000005085 -0.000039541 -0.000010946 13 8 0.000030549 0.000022496 -0.000035453 14 8 -0.000049649 -0.000032788 -0.000032235 15 7 -0.000026438 0.000013294 0.000001226 16 8 -0.000006917 0.000039718 -0.000042500 17 8 -0.000049728 -0.000032661 0.000029590 18 1 0.000021474 0.000005259 -0.000014567 19 8 -0.000022302 -0.000017268 0.000031419 20 1 -0.000001473 0.000004670 -0.000014562 21 1 0.000009326 0.000018560 -0.000013335 22 1 0.000014817 0.000000759 -0.000019572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114339 RMS 0.000032790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098931 RMS 0.000025447 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 --- 0.00236 0.00353 0.00487 0.00847 0.01709 Eigenvalues --- 0.01889 0.02021 0.02098 0.02153 0.02261 Eigenvalues --- 0.02281 0.02718 0.02882 0.03452 0.07008 Eigenvalues --- 0.08373 0.08458 0.10923 0.11132 0.11948 Eigenvalues --- 0.12004 0.12612 0.13408 0.17466 0.18251 Eigenvalues --- 0.19099 0.19192 0.19355 0.20052 0.20744 Eigenvalues --- 0.23456 0.23605 0.24119 0.24912 0.25154 Eigenvalues --- 0.26155 0.26365 0.28282 0.34797 0.35149 Eigenvalues --- 0.35423 0.35888 0.36629 0.36777 0.37474 Eigenvalues --- 0.38134 0.38842 0.39112 0.40590 0.44548 Eigenvalues --- 0.47384 0.49445 0.49982 0.52824 0.55007 Eigenvalues --- 0.65455 0.65954 0.86444 0.86905 0.91545 Angle between quadratic step and forces= 78.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074813 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70611 0.00006 0.00000 0.00008 0.00008 2.70619 R2 2.05109 0.00001 0.00000 0.00004 0.00004 2.05112 R3 2.05720 0.00001 0.00000 0.00005 0.00005 2.05724 R4 2.05725 0.00001 0.00000 0.00004 0.00004 2.05729 R5 2.51979 0.00010 0.00000 0.00020 0.00020 2.51999 R6 2.82770 -0.00002 0.00000 -0.00008 -0.00008 2.82762 R7 2.26716 -0.00004 0.00000 -0.00006 -0.00006 2.26710 R8 2.62879 0.00000 0.00000 -0.00005 -0.00005 2.62875 R9 2.62421 0.00000 0.00000 0.00003 0.00003 2.62424 R10 2.60189 0.00003 0.00000 0.00008 0.00008 2.60197 R11 2.04589 0.00003 0.00000 0.00007 0.00007 2.04596 R12 2.62004 0.00001 0.00000 0.00004 0.00004 2.62008 R13 2.78404 -0.00008 0.00000 -0.00027 -0.00027 2.78377 R14 2.60639 0.00003 0.00000 0.00008 0.00008 2.60647 R15 2.78454 -0.00008 0.00000 -0.00028 -0.00028 2.78426 R16 2.62348 0.00000 0.00000 -0.00003 -0.00003 2.62345 R17 2.04389 0.00003 0.00000 0.00009 0.00009 2.04398 R18 2.04295 0.00003 0.00000 0.00010 0.00010 2.04304 R19 2.28546 -0.00006 0.00000 -0.00008 -0.00008 2.28537 R20 2.28299 -0.00006 0.00000 -0.00005 -0.00005 2.28294 R21 2.28462 -0.00006 0.00000 -0.00004 -0.00004 2.28458 R22 2.28400 -0.00006 0.00000 -0.00005 -0.00005 2.28395 A1 1.84451 0.00000 0.00000 0.00001 0.00001 1.84452 A2 1.91983 0.00001 0.00000 0.00006 0.00006 1.91989 A3 1.91957 0.00002 0.00000 0.00009 0.00009 1.91966 A4 1.93557 -0.00001 0.00000 -0.00007 -0.00007 1.93551 A5 1.93565 -0.00001 0.00000 -0.00004 -0.00004 1.93561 A6 1.90806 -0.00001 0.00000 -0.00003 -0.00003 1.90802 A7 2.00461 0.00010 0.00000 0.00024 0.00024 2.00485 A8 1.96034 0.00002 0.00000 0.00004 0.00004 1.96038 A9 2.16856 0.00001 0.00000 -0.00002 -0.00002 2.16855 A10 2.15428 -0.00002 0.00000 -0.00002 -0.00002 2.15426 A11 2.04816 0.00002 0.00000 0.00011 0.00011 2.04827 A12 2.13157 -0.00002 0.00000 -0.00005 -0.00005 2.13153 A13 2.10339 -0.00001 0.00000 -0.00006 -0.00006 2.10332 A14 2.07801 0.00000 0.00000 0.00004 0.00004 2.07805 A15 2.10227 -0.00001 0.00000 -0.00005 -0.00005 2.10222 A16 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A17 2.10268 0.00000 0.00000 0.00000 0.00000 2.10269 A18 2.05682 0.00002 0.00000 0.00015 0.00015 2.05697 A19 2.12052 -0.00002 0.00000 -0.00013 -0.00013 2.12039 A20 2.10699 -0.00001 0.00000 -0.00006 -0.00006 2.10693 A21 2.12054 0.00000 0.00000 0.00008 0.00008 2.12062 A22 2.05273 0.00001 0.00000 -0.00001 -0.00001 2.05271 A23 2.08051 0.00000 0.00000 0.00000 0.00000 2.08052 A24 2.07569 0.00001 0.00000 0.00009 0.00009 2.07579 A25 2.12692 -0.00001 0.00000 -0.00009 -0.00009 2.12682 A26 2.09462 0.00001 0.00000 0.00007 0.00007 2.09469 A27 2.09071 0.00000 0.00000 0.00000 0.00000 2.09070 A28 2.09783 -0.00001 0.00000 -0.00006 -0.00006 2.09777 A29 2.03597 0.00000 0.00000 0.00000 0.00000 2.03597 A30 2.03482 -0.00001 0.00000 -0.00008 -0.00008 2.03474 A31 2.21119 0.00001 0.00000 0.00006 0.00006 2.21125 A32 2.03334 0.00000 0.00000 0.00003 0.00003 2.03337 A33 2.03788 0.00001 0.00000 0.00003 0.00003 2.03792 A34 2.21080 0.00000 0.00000 -0.00005 -0.00005 2.21074 D1 3.14119 0.00000 0.00000 -0.00040 -0.00040 3.14079 D2 -1.05164 0.00000 0.00000 -0.00045 -0.00045 -1.05209 D3 1.05089 0.00000 0.00000 -0.00040 -0.00040 1.05050 D4 -3.13846 0.00002 0.00000 0.00031 0.00031 -3.13814 D5 0.00228 -0.00002 0.00000 -0.00017 -0.00017 0.00210 D6 -3.13602 -0.00002 0.00000 -0.00021 -0.00021 -3.13623 D7 0.01760 -0.00002 0.00000 -0.00019 -0.00019 0.01741 D8 0.00643 0.00002 0.00000 0.00027 0.00027 0.00670 D9 -3.12314 0.00002 0.00000 0.00029 0.00029 -3.12285 D10 -3.12981 0.00000 0.00000 0.00011 0.00011 -3.12970 D11 -0.00465 0.00000 0.00000 0.00014 0.00014 -0.00451 D12 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D13 3.12512 0.00000 0.00000 0.00011 0.00011 3.12524 D14 3.13808 0.00000 0.00000 -0.00018 -0.00018 3.13790 D15 -0.01080 0.00000 0.00000 -0.00019 -0.00019 -0.01099 D16 0.00889 0.00000 0.00000 -0.00015 -0.00015 0.00873 D17 -3.14000 0.00000 0.00000 -0.00016 -0.00016 -3.14016 D18 -0.01449 0.00000 0.00000 0.00002 0.00002 -0.01447 D19 3.04290 0.00000 0.00000 0.00042 0.00042 3.04332 D20 -3.13964 0.00000 0.00000 -0.00001 -0.00001 -3.13965 D21 -0.08225 0.00000 0.00000 0.00040 0.00040 -0.08186 D22 0.02043 0.00000 0.00000 -0.00006 -0.00006 0.02037 D23 -3.03696 0.00000 0.00000 -0.00018 -0.00018 -3.03714 D24 -3.03384 -0.00001 0.00000 -0.00049 -0.00049 -3.03433 D25 0.19196 -0.00001 0.00000 -0.00062 -0.00062 0.19134 D26 -2.35248 -0.00001 0.00000 -0.00140 -0.00140 -2.35388 D27 0.74090 0.00000 0.00000 -0.00129 -0.00129 0.73962 D28 0.70400 0.00000 0.00000 -0.00098 -0.00098 0.70301 D29 -2.48580 0.00000 0.00000 -0.00087 -0.00087 -2.48667 D30 -0.01136 0.00000 0.00000 -0.00001 -0.00001 -0.01137 D31 -3.14142 0.00000 0.00000 -0.00005 -0.00005 -3.14148 D32 3.04922 0.00000 0.00000 0.00011 0.00011 3.04933 D33 -0.08085 0.00000 0.00000 0.00007 0.00007 -0.08078 D34 -2.47517 0.00000 0.00000 0.00201 0.00201 -2.47316 D35 0.71568 0.00001 0.00000 0.00217 0.00217 0.71785 D36 0.74811 0.00000 0.00000 0.00189 0.00189 0.75000 D37 -2.34422 0.00001 0.00000 0.00205 0.00205 -2.34217 D38 -0.00317 0.00000 0.00000 0.00012 0.00012 -0.00306 D39 -3.13744 0.00000 0.00000 0.00012 0.00012 -3.13732 D40 3.12654 0.00000 0.00000 0.00016 0.00016 3.12670 D41 -0.00773 0.00000 0.00000 0.00017 0.00017 -0.00756 Item Value Threshold Converged? 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I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 7 hours 39 minutes 21.1 seconds. File lengths (MBytes): RWF= 747 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 13:37:45 2017.